Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4504. 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 23-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and di oxole\CP2215_exo_B3LYP_product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=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; 1/10=4,11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.35144 -0.49521 0. C -0.35115 -1.83725 0.00114 C 0.86765 -2.46779 0.64962 C 0.94519 -1.93624 2.10431 C 0.94484 -0.3921 2.10301 C 0.86709 0.13695 0.64743 H -1.12602 0.1416 -0.39618 H -1.12546 -2.47506 -0.39397 H 0.84253 -3.57459 0.6391 H 0.08982 -2.32312 2.68449 H 0.08929 -0.00463 2.68253 H 0.84148 1.24373 0.63503 C 3.95004 -1.16447 1.06012 C 2.09003 -0.3871 -0.15505 C 2.09035 -1.94456 -0.15377 H 3.75887 -1.16365 2.14311 H 2.14296 0.06431 -1.16425 H 2.14341 -2.3976 -1.16223 H 5.00997 -1.16447 0.76558 H 1.85681 -2.33038 2.58817 H 1.85629 0.00326 2.58622 O 3.33865 -0.00718 0.46232 O 3.33916 -2.32296 0.46415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5178 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5178 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0782 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5507 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1071 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.5538 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5441 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.1048 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5507 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(5,21) 1.1048 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.5538 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0997 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.1001 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.4389 calculate D2E/DX2 analytically ! ! R20 R(13,23) 1.4389 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5575 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.1068 calculate D2E/DX2 analytically ! ! R23 R(14,22) 1.4438 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.1068 calculate D2E/DX2 analytically ! ! R25 R(15,23) 1.4438 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.5808 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 126.2353 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.1774 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.5806 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 126.2353 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.1776 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.3709 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 113.1431 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 105.7298 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 110.6542 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 109.2854 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 110.4622 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.9974 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.5269 calculate D2E/DX2 analytically ! ! A15 A(3,4,20) 109.2583 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.5379 calculate D2E/DX2 analytically ! ! A17 A(5,4,20) 110.9349 calculate D2E/DX2 analytically ! ! A18 A(10,4,20) 106.5141 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.9971 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.538 calculate D2E/DX2 analytically ! ! A21 A(4,5,21) 110.935 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.527 calculate D2E/DX2 analytically ! ! A23 A(6,5,21) 109.2582 calculate D2E/DX2 analytically ! ! A24 A(11,5,21) 106.5142 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.3709 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 113.1429 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 105.7306 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.6543 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 109.2846 calculate D2E/DX2 analytically ! ! A30 A(12,6,14) 110.4622 calculate D2E/DX2 analytically ! ! A31 A(16,13,19) 115.5409 calculate D2E/DX2 analytically ! ! A32 A(16,13,22) 109.5525 calculate D2E/DX2 analytically ! ! A33 A(16,13,23) 109.5527 calculate D2E/DX2 analytically ! ! A34 A(19,13,22) 107.3466 calculate D2E/DX2 analytically ! ! A35 A(19,13,23) 107.3463 calculate D2E/DX2 analytically ! ! A36 A(22,13,23) 107.1622 calculate D2E/DX2 analytically ! ! A37 A(6,14,15) 109.6951 calculate D2E/DX2 analytically ! ! A38 A(6,14,17) 111.7776 calculate D2E/DX2 analytically ! ! A39 A(6,14,22) 111.783 calculate D2E/DX2 analytically ! ! A40 A(15,14,17) 114.1154 calculate D2E/DX2 analytically ! ! A41 A(15,14,22) 105.2251 calculate D2E/DX2 analytically ! ! A42 A(17,14,22) 103.958 calculate D2E/DX2 analytically ! ! A43 A(3,15,14) 109.6949 calculate D2E/DX2 analytically ! ! A44 A(3,15,18) 111.7774 calculate D2E/DX2 analytically ! ! A45 A(3,15,23) 111.7836 calculate D2E/DX2 analytically ! ! A46 A(14,15,18) 114.1155 calculate D2E/DX2 analytically ! ! A47 A(14,15,23) 105.2251 calculate D2E/DX2 analytically ! ! A48 A(18,15,23) 103.9577 calculate D2E/DX2 analytically ! ! A49 A(13,22,14) 109.4793 calculate D2E/DX2 analytically ! ! A50 A(13,23,15) 109.4793 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0006 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.0617 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.0623 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.5119 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.899 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,14) 59.0791 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 121.6213 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.7658 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,14) -121.7877 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.5124 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.8994 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -59.0791 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -121.6214 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.7657 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 121.7871 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.7134 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 66.967 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,20) -176.7132 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.6322 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -56.9518 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,20) 59.368 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) 59.5168 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) -178.8028 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,20) -62.483 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,14) 55.9577 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,18) -71.655 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,23) 172.2807 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,14) -59.33 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,18) 173.0573 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,23) 56.993 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,14) 178.7034 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,18) 51.0906 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,23) -64.9737 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0008 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 121.0752 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,21) -120.9993 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -121.0768 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0008 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,21) 117.9247 calculate D2E/DX2 analytically ! ! D41 D(20,4,5,6) 120.9979 calculate D2E/DX2 analytically ! ! D42 D(20,4,5,11) -117.9261 calculate D2E/DX2 analytically ! ! D43 D(20,4,5,21) -0.0006 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7145 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.6331 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,14) -59.5163 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -66.966 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 56.9527 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,14) 178.8033 calculate D2E/DX2 analytically ! ! D50 D(21,5,6,1) 176.7141 calculate D2E/DX2 analytically ! ! D51 D(21,5,6,12) -59.3672 calculate D2E/DX2 analytically ! ! D52 D(21,5,6,14) 62.4834 calculate D2E/DX2 analytically ! ! D53 D(1,6,14,15) -55.954 calculate D2E/DX2 analytically ! ! D54 D(1,6,14,17) 71.659 calculate D2E/DX2 analytically ! ! D55 D(1,6,14,22) -172.2767 calculate D2E/DX2 analytically ! ! D56 D(5,6,14,15) 59.3337 calculate D2E/DX2 analytically ! ! D57 D(5,6,14,17) -173.0533 calculate D2E/DX2 analytically ! ! D58 D(5,6,14,22) -56.989 calculate D2E/DX2 analytically ! ! D59 D(12,6,14,15) -178.7 calculate D2E/DX2 analytically ! ! D60 D(12,6,14,17) -51.087 calculate D2E/DX2 analytically ! ! D61 D(12,6,14,22) 64.9773 calculate D2E/DX2 analytically ! ! D62 D(16,13,22,14) -100.3325 calculate D2E/DX2 analytically ! ! D63 D(19,13,22,14) 133.491 calculate D2E/DX2 analytically ! ! D64 D(23,13,22,14) 18.4433 calculate D2E/DX2 analytically ! ! D65 D(16,13,23,15) 100.3302 calculate D2E/DX2 analytically ! ! D66 D(19,13,23,15) -133.4934 calculate D2E/DX2 analytically ! ! D67 D(22,13,23,15) -18.4455 calculate D2E/DX2 analytically ! ! D68 D(6,14,15,3) -0.0025 calculate D2E/DX2 analytically ! ! D69 D(6,14,15,18) 126.2943 calculate D2E/DX2 analytically ! ! D70 D(6,14,15,23) -120.395 calculate D2E/DX2 analytically ! ! D71 D(17,14,15,3) -126.2997 calculate D2E/DX2 analytically ! ! D72 D(17,14,15,18) -0.0029 calculate D2E/DX2 analytically ! ! D73 D(17,14,15,23) 113.3078 calculate D2E/DX2 analytically ! ! D74 D(22,14,15,3) 120.3893 calculate D2E/DX2 analytically ! ! D75 D(22,14,15,18) -113.3139 calculate D2E/DX2 analytically ! ! D76 D(22,14,15,23) -0.0032 calculate D2E/DX2 analytically ! ! D77 D(6,14,22,13) 107.7831 calculate D2E/DX2 analytically ! ! D78 D(15,14,22,13) -11.2225 calculate D2E/DX2 analytically ! ! D79 D(17,14,22,13) -131.4854 calculate D2E/DX2 analytically ! ! D80 D(3,15,23,13) -107.7779 calculate D2E/DX2 analytically ! ! D81 D(14,15,23,13) 11.2278 calculate D2E/DX2 analytically ! ! D82 D(18,15,23,13) 131.4906 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351438 -0.495208 0.000000 2 6 0 -0.351152 -1.837248 0.001137 3 6 0 0.867653 -2.467788 0.649624 4 6 0 0.945185 -1.936243 2.104308 5 6 0 0.944838 -0.392100 2.103009 6 6 0 0.867089 0.136954 0.647430 7 1 0 -1.126017 0.141604 -0.396184 8 1 0 -1.125458 -2.475061 -0.393966 9 1 0 0.842526 -3.574589 0.639100 10 1 0 0.089816 -2.323120 2.684488 11 1 0 0.089287 -0.004630 2.682525 12 1 0 0.841481 1.243725 0.635034 13 6 0 3.950039 -1.164467 1.060121 14 6 0 2.090031 -0.387097 -0.155047 15 6 0 2.090348 -1.944563 -0.153768 16 1 0 3.758865 -1.163651 2.143105 17 1 0 2.142960 0.064307 -1.164250 18 1 0 2.143410 -2.397603 -1.162231 19 1 0 5.009972 -1.164474 0.765579 20 1 0 1.856814 -2.330376 2.588174 21 1 0 1.856285 0.003258 2.586220 22 8 0 3.338654 -0.007178 0.462317 23 8 0 3.339156 -2.322958 0.464147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342041 0.000000 3 C 2.408167 1.517762 0.000000 4 C 2.861106 2.472573 1.550696 0.000000 5 C 2.472571 2.861103 2.535107 1.544144 0.000000 6 C 1.517762 2.408169 2.604743 2.535101 1.550694 7 H 1.078176 2.161975 3.446355 3.854839 3.289262 8 H 2.161975 1.078175 2.249805 3.289264 3.854833 9 H 3.364013 2.202321 1.107136 2.200352 3.504530 10 H 3.277567 2.762408 2.183261 1.103603 2.190438 11 H 2.762399 3.277547 3.287201 2.190439 1.103603 12 H 2.202320 3.364014 3.711634 3.504528 2.200354 13 C 4.480454 4.480438 3.371685 3.273395 3.273438 14 C 2.448775 2.843713 2.543812 2.969042 2.531859 15 C 2.843694 2.448762 1.553765 2.531872 2.969070 16 H 4.683408 4.683375 3.505762 2.918081 2.918158 17 H 2.809013 3.345838 3.365717 4.015014 3.509813 18 H 3.345767 2.808961 2.217048 3.509825 4.015023 19 H 5.456991 5.456981 4.344063 4.348599 4.348631 20 H 3.865600 3.436721 2.180664 1.104778 2.196360 21 H 3.436720 3.865604 3.291484 2.196362 1.104779 22 O 3.750825 4.144456 3.492210 3.485128 2.927523 23 O 4.144465 3.750822 2.482681 2.927588 3.485232 6 7 8 9 10 6 C 0.000000 7 H 2.249805 0.000000 8 H 3.446356 2.616666 0.000000 9 H 3.711634 4.330943 2.479748 0.000000 10 H 3.287206 4.128396 3.313134 2.513237 0.000000 11 H 2.183262 3.313125 4.128369 4.181813 2.318491 12 H 1.107137 2.479744 4.330942 4.818316 4.181823 13 C 3.371734 5.439944 5.439917 3.955071 4.345385 14 C 1.553765 3.268124 3.841360 3.513836 3.976431 15 C 2.543815 3.841336 3.268108 2.200610 3.493012 16 H 3.505850 5.658070 5.658015 4.071816 3.885793 17 H 2.217050 3.358885 4.210022 4.264360 4.972725 18 H 3.365687 4.209935 3.358828 2.514436 4.361197 19 H 4.344094 6.380117 6.380101 4.815834 5.406719 20 H 3.291468 4.890231 4.219957 2.525022 1.769636 21 H 2.180663 4.219952 4.890232 4.197615 2.922688 22 O 2.482675 4.548895 5.172230 4.357560 4.566900 23 O 3.492259 5.172234 4.548876 2.798276 3.935495 11 12 13 14 15 11 H 0.000000 12 H 2.513246 0.000000 13 C 4.345437 3.955151 0.000000 14 C 3.493003 2.200610 2.353841 0.000000 15 C 3.976449 3.513838 2.353832 1.557467 0.000000 16 H 3.885886 4.071961 1.099728 2.944409 2.944384 17 H 4.361193 2.514418 3.118212 1.106823 2.249311 18 H 4.972715 4.264323 3.118234 2.249312 1.106824 19 H 5.406761 4.815888 1.100097 3.158785 3.158788 20 H 2.922695 4.197601 2.841809 3.369864 2.778783 21 H 1.769638 2.525017 2.841895 2.778769 3.369915 22 O 3.935444 2.798296 1.438916 1.443792 2.385642 23 O 4.567001 4.357615 1.438911 2.385639 1.443788 16 17 18 19 20 16 H 0.000000 17 H 3.880416 0.000000 18 H 3.880410 2.461911 0.000000 19 H 1.860873 3.667956 3.668002 0.000000 20 H 2.275331 4.460613 3.761940 3.824080 0.000000 21 H 2.275486 3.761906 4.460657 3.824143 2.333635 22 O 2.083040 2.020028 3.127602 2.055385 3.480283 23 O 2.083038 3.127554 2.020021 2.055376 2.590151 21 22 23 21 H 0.000000 22 O 2.590075 0.000000 23 O 3.480428 2.315781 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 2.021275 -0.670949 -0.659351 2 6 0 2.021252 0.671092 -0.659263 3 6 0 0.793101 1.302378 -0.029401 4 6 0 0.693908 0.771985 1.424387 5 6 0 0.693953 -0.772159 1.424295 6 6 0 0.793156 -1.302365 -0.029559 7 1 0 2.801508 -1.308222 -1.043516 8 1 0 2.801461 1.308444 -1.043343 9 1 0 0.818612 2.409165 -0.040413 10 1 0 1.540665 1.159147 2.016879 11 1 0 1.540741 -1.159344 2.016729 12 1 0 0.818714 -2.409150 -0.040713 13 6 0 -2.295301 -0.000016 0.336383 14 6 0 -0.417650 -0.778701 -0.850480 15 6 0 -0.417662 0.778766 -0.850418 16 1 0 -2.120198 -0.000024 1.422081 17 1 0 -0.455710 -1.230883 -1.860005 18 1 0 -0.455678 1.231028 -1.859909 19 1 0 -3.350752 -0.000031 0.026164 20 1 0 -0.224710 1.166675 1.894383 21 1 0 -0.224637 -1.166960 1.894253 22 8 0 -1.675364 -1.157892 -0.251394 23 8 0 -1.675412 1.157889 -0.251374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947645 1.1846717 1.0819814 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.819657018940 -1.267909041246 -1.245992630511 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 3.819657018940 -1.267909041246 -1.245992630511 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 3.819657018940 -1.267909041246 -1.245992630511 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.819657018940 -1.267909041246 -1.245992630511 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.819612477153 1.268179980019 -1.245825847680 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.819612477153 1.268179980019 -1.245825847680 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.819612477153 1.268179980019 -1.245825847680 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.819612477153 1.268179980019 -1.245825847680 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.498743985225 2.461137471775 -0.055559922118 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.498743985225 2.461137471775 -0.055559922118 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.498743985225 2.461137471775 -0.055559922118 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.498743985225 2.461137471775 -0.055559922118 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.311296394257 1.458839598147 2.691701969456 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.311296394257 1.458839598147 2.691701969456 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.311296394257 1.458839598147 2.691701969456 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.311296394257 1.458839598147 2.691701969456 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.311381264754 -1.459168881647 2.691528003560 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.311381264754 -1.459168881647 2.691528003560 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.311381264754 -1.459168881647 2.691528003560 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.311381264754 -1.459168881647 2.691528003560 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.498846908648 -2.461113406396 -0.055859223980 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.498846908648 -2.461113406396 -0.055859223980 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.498846908648 -2.461113406396 -0.055859223980 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.498846908648 -2.461113406396 -0.055859223980 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.294083684699 -2.472181454691 -1.971959563038 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.294083684699 -2.472181454691 -1.971959563038 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.293994224960 2.472600654425 -1.971632306543 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.293994224960 2.472600654425 -1.971632306543 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.546951862321 4.552662699202 -0.076369135294 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.546951862321 4.552662699202 -0.076369135294 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.911435369237 2.190469771393 3.811349635591 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 2.911435369237 2.190469771393 3.811349635591 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.911578247234 -2.190843043280 3.811064873119 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 2.911578247234 -2.190843043280 3.811064873119 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.547145673094 -4.552634619393 -0.076936889065 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 1.547145673094 -4.552634619393 -0.076936889065 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -4.337490548920 -0.000030771542 0.635670816841 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 -4.337490548920 -0.000030771542 0.635670816841 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 -4.337490548920 -0.000030771542 0.635670816841 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -4.337490548920 -0.000030771542 0.635670816841 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -0.789244147839 -1.471531352023 -1.607175174441 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -0.789244147839 -1.471531352023 -1.607175174441 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -0.789244147839 -1.471531352023 -1.607175174441 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -0.789244147839 -1.471531352023 -1.607175174441 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 -0.789266533913 1.471653900204 -1.607057751363 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 -0.789266533913 1.471653900204 -1.607057751363 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 -0.789266533913 1.471653900204 -1.607057751363 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 -0.789266533913 1.471653900204 -1.607057751363 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -4.006594510032 -0.000045023725 2.687343940731 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -4.006594510032 -0.000045023725 2.687343940731 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -0.861167851051 -2.326031195174 -3.514900957142 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -0.861167851051 -2.326031195174 -3.514900957142 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -0.861106631238 2.326306106876 -3.514719081006 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -0.861106631238 2.326306106876 -3.514719081006 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -6.332004555350 -0.000058732879 0.049443191817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -6.332004555350 -0.000058732879 0.049443191817 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.424639867672 2.204695649737 3.579864186491 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.424639867672 2.204695649737 3.579864186491 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -0.424503196508 -2.205235154921 3.579618700280 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -0.424503196508 -2.205235154921 3.579618700280 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.165979984097 -2.188098891154 -0.475065851185 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 O22 Shell 62 SP 3 bf 161 - 164 -3.165979984097 -2.188098891154 -0.475065851185 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 O22 Shell 63 SP 1 bf 165 - 168 -3.165979984097 -2.188098891154 -0.475065851185 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.165979984097 -2.188098891154 -0.475065851185 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.166069185844 2.188092560991 -0.475027653131 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 O23 Shell 66 SP 3 bf 176 - 179 -3.166069185844 2.188092560991 -0.475027653131 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 O23 Shell 67 SP 1 bf 180 - 183 -3.166069185844 2.188092560991 -0.475027653131 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.166069185844 2.188092560991 -0.475027653131 0.8000000000D+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 675.0963396213 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580150404 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0096 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= 1.23D-01 9.41D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.92D-02 4.37D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-04 1.70D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.87D-07 6.31D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.02D-10 1.71D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.30D-13 5.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 385 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 -- -19.14765 -19.14765 -10.27761 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18384 Alpha occ. eigenvalues -- -10.18365 -1.06629 -0.97999 -0.86154 -0.74912 Alpha occ. eigenvalues -- -0.74811 -0.74032 -0.63804 -0.61417 -0.59072 Alpha occ. eigenvalues -- -0.58675 -0.52508 -0.50794 -0.49501 -0.47922 Alpha occ. eigenvalues -- -0.44836 -0.43070 -0.42883 -0.40658 -0.40354 Alpha occ. eigenvalues -- -0.39712 -0.38516 -0.37262 -0.35263 -0.32930 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26085 -0.25980 Alpha occ. eigenvalues -- -0.23698 Alpha virt. eigenvalues -- 0.01185 0.07737 0.09612 0.10960 0.12284 Alpha virt. eigenvalues -- 0.13058 0.13835 0.14128 0.15485 0.17105 Alpha virt. eigenvalues -- 0.17106 0.17181 0.19815 0.20077 0.21000 Alpha virt. eigenvalues -- 0.21291 0.22461 0.22575 0.24150 0.24382 Alpha virt. eigenvalues -- 0.25304 0.27979 0.31419 0.34447 0.39524 Alpha virt. eigenvalues -- 0.42255 0.48620 0.49991 0.51480 0.53134 Alpha virt. eigenvalues -- 0.54798 0.55662 0.56263 0.59280 0.59885 Alpha virt. eigenvalues -- 0.60438 0.62275 0.63955 0.64066 0.66156 Alpha virt. eigenvalues -- 0.67636 0.67880 0.71030 0.71290 0.76808 Alpha virt. eigenvalues -- 0.79114 0.80528 0.80969 0.82897 0.83012 Alpha virt. eigenvalues -- 0.83963 0.84421 0.85281 0.85982 0.86566 Alpha virt. eigenvalues -- 0.87998 0.89800 0.91338 0.91366 0.93346 Alpha virt. eigenvalues -- 0.93736 0.94214 0.96159 1.03094 1.03659 Alpha virt. eigenvalues -- 1.07407 1.10334 1.11326 1.16165 1.17376 Alpha virt. eigenvalues -- 1.20401 1.22200 1.25949 1.30555 1.33190 Alpha virt. eigenvalues -- 1.37716 1.39365 1.49006 1.49437 1.53748 Alpha virt. eigenvalues -- 1.58190 1.58978 1.63593 1.64037 1.67745 Alpha virt. eigenvalues -- 1.69804 1.71820 1.73115 1.76147 1.77604 Alpha virt. eigenvalues -- 1.79273 1.82319 1.82697 1.86575 1.89712 Alpha virt. eigenvalues -- 1.92386 1.93215 1.96603 1.99079 2.00886 Alpha virt. eigenvalues -- 2.02528 2.04844 2.05055 2.07236 2.10120 Alpha virt. eigenvalues -- 2.11819 2.12481 2.18808 2.19846 2.20265 Alpha virt. eigenvalues -- 2.23599 2.25143 2.30634 2.35070 2.37164 Alpha virt. eigenvalues -- 2.38493 2.40622 2.42825 2.43748 2.44716 Alpha virt. eigenvalues -- 2.47301 2.53446 2.57480 2.60846 2.66170 Alpha virt. eigenvalues -- 2.66686 2.69710 2.69737 2.73108 2.77434 Alpha virt. eigenvalues -- 2.78611 2.82347 2.87193 2.89512 2.91320 Alpha virt. eigenvalues -- 2.99827 3.15187 3.99704 4.17099 4.18442 Alpha virt. eigenvalues -- 4.26433 4.28140 4.41663 4.42825 4.55706 Alpha virt. eigenvalues -- 4.56498 4.70944 5.02836 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14765 -19.14765 -10.27761 -10.24072 -10.24054 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 2 2S -0.00010 0.00010 -0.00008 -0.00022 -0.00019 3 2PX 0.00002 -0.00002 0.00001 0.00007 0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00098 -0.00059 0.00017 0.00057 -0.00049 7 3PX -0.00056 0.00032 -0.00030 -0.00022 0.00003 8 3PY 0.00029 0.00003 0.00027 -0.00010 -0.00075 9 3PZ 0.00018 -0.00006 0.00013 0.00006 -0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00011 13 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 14 4XZ -0.00001 0.00000 -0.00002 0.00005 0.00007 15 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00003 0.00002 -0.00002 -0.00009 0.00008 17 2S 0.00012 0.00007 -0.00008 -0.00022 0.00019 18 2PX -0.00003 -0.00001 0.00001 0.00007 -0.00009 19 2PY 0.00001 -0.00002 0.00005 0.00001 0.00004 20 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 21 3S -0.00108 -0.00036 0.00017 0.00057 0.00049 22 3PX 0.00061 0.00019 -0.00030 -0.00022 -0.00003 23 3PY 0.00028 -0.00010 -0.00027 0.00010 -0.00075 24 3PZ -0.00019 -0.00002 0.00013 0.00006 0.00001 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 26 4YY 0.00003 0.00002 -0.00002 -0.00005 0.00014 27 4ZZ 0.00005 0.00005 -0.00003 -0.00011 0.00011 28 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 29 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 31 3 C 1S 0.00001 0.00001 0.00006 0.00129 -0.00122 32 2S 0.00003 0.00004 0.00022 -0.00023 0.00062 33 2PX -0.00004 -0.00005 0.00000 0.00007 0.00024 34 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00006 35 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 36 3S 0.00051 0.00008 -0.00141 0.00331 -0.00735 37 3PX 0.00020 0.00026 0.00033 -0.00180 0.00264 38 3PY -0.00021 -0.00002 0.00080 -0.00065 0.00253 39 3PZ -0.00003 -0.00026 -0.00060 -0.00052 0.00021 40 4XX 0.00001 -0.00001 0.00002 -0.00022 0.00013 41 4YY 0.00003 0.00001 0.00004 -0.00013 0.00024 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00027 43 4XY -0.00002 -0.00002 -0.00003 0.00001 -0.00006 44 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00007 45 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 46 4 C 1S 0.00001 -0.00001 -0.00006 -0.00010 0.00017 47 2S 0.00001 -0.00007 -0.00014 -0.00021 0.00045 48 2PX -0.00005 0.00000 0.00011 0.00012 -0.00014 49 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 50 2PZ -0.00004 -0.00001 0.00000 0.00015 -0.00027 51 3S -0.00014 0.00040 0.00110 0.00006 -0.00067 52 3PX 0.00020 -0.00010 -0.00034 -0.00053 0.00152 53 3PY 0.00013 0.00002 0.00011 -0.00016 0.00105 54 3PZ 0.00025 -0.00007 -0.00055 -0.00021 0.00027 55 4XX 0.00003 -0.00002 -0.00009 -0.00006 0.00011 56 4YY 0.00002 -0.00002 -0.00007 -0.00010 0.00014 57 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 58 4XY -0.00001 0.00000 -0.00005 0.00002 -0.00009 59 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00006 60 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 61 5 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 62 2S -0.00003 -0.00006 -0.00014 -0.00021 -0.00045 63 2PX 0.00005 -0.00002 0.00011 0.00012 0.00014 64 2PY -0.00001 -0.00003 -0.00005 -0.00005 0.00005 65 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00027 66 3S 0.00022 0.00036 0.00110 0.00006 0.00067 67 3PX -0.00022 -0.00005 -0.00034 -0.00053 -0.00153 68 3PY 0.00012 -0.00004 -0.00011 0.00016 0.00105 69 3PZ -0.00026 -0.00002 -0.00055 -0.00021 -0.00027 70 4XX -0.00004 -0.00001 -0.00009 -0.00006 -0.00011 71 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 72 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 73 4XY -0.00001 0.00000 0.00005 -0.00002 -0.00009 74 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00006 75 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 76 6 C 1S 0.00000 0.00001 0.00006 0.00129 0.00123 77 2S -0.00002 0.00005 0.00022 -0.00023 -0.00062 78 2PX 0.00002 -0.00005 0.00000 0.00007 -0.00024 79 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 80 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 81 3S -0.00048 0.00019 -0.00141 0.00330 0.00736 82 3PX -0.00014 0.00030 0.00033 -0.00179 -0.00265 83 3PY -0.00020 0.00007 -0.00080 0.00065 0.00253 84 3PZ -0.00003 -0.00026 -0.00060 -0.00052 -0.00021 85 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 86 4YY -0.00002 0.00002 0.00004 -0.00012 -0.00024 87 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00027 88 4XY -0.00002 0.00003 0.00003 -0.00001 -0.00006 89 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00007 90 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 91 7 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 92 2S 0.00017 -0.00006 0.00016 -0.00001 -0.00013 93 8 H 1S -0.00001 0.00001 0.00003 0.00001 0.00002 94 2S -0.00017 -0.00002 0.00016 -0.00001 0.00013 95 9 H 1S 0.00002 0.00001 0.00001 -0.00014 0.00010 96 2S 0.00004 0.00001 -0.00023 0.00015 -0.00026 97 10 H 1S -0.00004 -0.00001 0.00000 0.00003 -0.00008 98 2S -0.00015 0.00000 0.00018 0.00047 -0.00094 99 11 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00008 100 2S 0.00015 -0.00003 0.00018 0.00047 0.00094 101 12 H 1S -0.00001 0.00002 0.00001 -0.00014 -0.00010 102 2S -0.00003 0.00002 -0.00023 0.00015 0.00026 103 13 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 104 2S 0.00004 0.00032 0.04859 -0.00066 0.00000 105 2PX 0.00002 0.00017 0.00073 -0.00005 0.00000 106 2PY 0.00040 -0.00005 0.00000 0.00000 0.00017 107 2PZ -0.00002 -0.00020 -0.00049 -0.00005 0.00000 108 3S -0.00033 -0.00292 -0.01442 0.00258 0.00000 109 3PX -0.00006 -0.00054 -0.00109 0.00150 0.00000 110 3PY -0.00110 0.00012 0.00000 0.00000 -0.00002 111 3PZ 0.00007 0.00067 0.00011 -0.00037 0.00000 112 4XX 0.00001 0.00012 -0.00869 0.00004 0.00000 113 4YY 0.00005 0.00041 -0.00875 -0.00006 0.00000 114 4ZZ 0.00001 0.00012 -0.00872 -0.00012 0.00000 115 4XY 0.00015 -0.00002 0.00000 0.00000 0.00002 116 4XZ -0.00001 -0.00010 0.00002 -0.00020 0.00000 117 4YZ -0.00017 0.00002 0.00000 0.00000 0.00003 118 14 C 1S -0.00001 0.00000 -0.00018 0.70170 0.70314 119 2S -0.00007 0.00016 -0.00041 0.03500 0.03657 120 2PX 0.00021 -0.00021 0.00003 -0.00036 -0.00026 121 2PY 0.00008 -0.00010 -0.00015 0.00010 -0.00002 122 2PZ -0.00009 0.00009 -0.00002 0.00042 0.00053 123 3S 0.00149 -0.00139 0.00131 -0.01056 -0.02666 124 3PX -0.00114 0.00077 -0.00063 -0.00027 -0.00017 125 3PY -0.00020 0.00039 0.00045 0.00072 -0.00519 126 3PZ 0.00044 -0.00021 0.00087 -0.00158 -0.00538 127 4XX -0.00018 0.00015 0.00007 -0.00615 -0.00588 128 4YY -0.00009 0.00003 -0.00008 -0.00639 -0.00577 129 4ZZ -0.00005 0.00004 -0.00006 -0.00607 -0.00566 130 4XY -0.00005 0.00008 -0.00003 0.00005 -0.00001 131 4XZ 0.00007 -0.00007 -0.00013 -0.00005 -0.00002 132 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00002 133 15 C 1S 0.00001 0.00000 -0.00018 0.70276 -0.70208 134 2S 0.00010 0.00014 -0.00041 0.03505 -0.03651 135 2PX -0.00026 -0.00016 0.00003 -0.00036 0.00026 136 2PY 0.00010 0.00008 0.00015 -0.00010 -0.00002 137 2PZ 0.00011 0.00007 -0.00002 0.00042 -0.00053 138 3S -0.00176 -0.00102 0.00131 -0.01060 0.02664 139 3PX 0.00128 0.00050 -0.00063 -0.00027 0.00017 140 3PY -0.00028 -0.00033 -0.00045 -0.00071 -0.00519 141 3PZ -0.00048 -0.00011 0.00087 -0.00158 0.00538 142 4XX 0.00021 0.00011 0.00007 -0.00616 0.00587 143 4YY 0.00010 0.00001 -0.00008 -0.00640 0.00576 144 4ZZ 0.00005 0.00003 -0.00006 -0.00608 0.00565 145 4XY -0.00007 -0.00007 0.00003 -0.00005 -0.00001 146 4XZ -0.00008 -0.00006 -0.00013 -0.00005 0.00002 147 4YZ 0.00004 0.00005 -0.00001 -0.00012 -0.00002 148 16 H 1S 0.00001 0.00013 -0.00005 -0.00016 0.00000 149 2S 0.00001 0.00008 0.00297 -0.00034 0.00000 150 17 H 1S -0.00007 0.00009 0.00004 -0.00019 0.00010 151 2S 0.00001 0.00008 0.00020 0.00147 0.00075 152 18 H 1S 0.00009 0.00007 0.00004 -0.00019 -0.00010 153 2S 0.00001 0.00008 0.00020 0.00147 -0.00075 154 19 H 1S 0.00002 0.00018 -0.00019 -0.00002 0.00000 155 2S 0.00001 0.00011 0.00234 0.00025 0.00000 156 20 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00017 157 2S -0.00012 -0.00016 -0.00021 -0.00038 0.00045 158 21 H 1S -0.00008 0.00003 -0.00009 -0.00002 -0.00017 159 2S 0.00008 -0.00019 -0.00021 -0.00038 -0.00045 160 22 O 1S -0.61948 0.77571 -0.00010 -0.00007 -0.00019 161 2S -0.01601 0.02012 -0.00013 -0.00015 -0.00071 162 2PX -0.00019 0.00024 0.00009 -0.00008 -0.00006 163 2PY -0.00051 0.00062 -0.00002 0.00000 -0.00002 164 2PZ -0.00002 0.00005 -0.00006 0.00005 0.00000 165 3S -0.00822 0.01019 0.00191 0.00141 0.00587 166 3PX -0.00032 0.00023 -0.00062 0.00064 0.00168 167 3PY -0.00017 0.00040 0.00000 -0.00030 0.00068 168 3PZ 0.00008 -0.00008 0.00038 -0.00031 -0.00014 169 4XX 0.00515 -0.00642 -0.00024 -0.00037 -0.00052 170 4YY 0.00513 -0.00650 -0.00052 -0.00006 -0.00050 171 4ZZ 0.00513 -0.00640 -0.00009 -0.00021 -0.00047 172 4XY -0.00001 0.00000 0.00016 -0.00007 -0.00007 173 4XZ 0.00000 0.00005 0.00016 0.00021 0.00027 174 4YZ 0.00002 -0.00002 -0.00021 0.00002 0.00009 175 23 O 1S 0.77570 0.61949 -0.00010 -0.00007 0.00019 176 2S 0.02006 0.01609 -0.00013 -0.00016 0.00071 177 2PX 0.00024 0.00019 0.00009 -0.00008 0.00006 178 2PY -0.00064 -0.00049 0.00002 0.00000 -0.00002 179 2PZ 0.00004 0.00005 -0.00006 0.00005 0.00000 180 3S 0.01027 0.00812 0.00191 0.00142 -0.00587 181 3PX 0.00036 0.00015 -0.00062 0.00065 -0.00168 182 3PY -0.00026 -0.00036 0.00000 0.00030 0.00068 183 3PZ -0.00009 -0.00006 0.00038 -0.00031 0.00014 184 4XX -0.00644 -0.00512 -0.00024 -0.00037 0.00052 185 4YY -0.00644 -0.00520 -0.00052 -0.00006 0.00050 186 4ZZ -0.00642 -0.00511 -0.00009 -0.00021 0.00047 187 4XY -0.00001 0.00000 -0.00016 0.00007 -0.00007 188 4XZ 0.00001 0.00004 0.00016 0.00021 -0.00027 189 4YZ 0.00002 0.00001 0.00021 -0.00002 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18384 1 1 C 1S 0.00919 0.01000 0.70192 -0.70211 0.00273 2 2S 0.00010 0.00030 0.03484 -0.03588 -0.00017 3 2PX -0.00017 0.00002 -0.00027 0.00037 0.00007 4 2PY 0.00007 -0.00001 -0.00015 -0.00027 -0.00008 5 2PZ 0.00012 -0.00001 0.00012 -0.00016 -0.00007 6 3S 0.01258 0.00283 -0.00696 0.01879 0.00060 7 3PX -0.00629 -0.00130 0.00104 -0.00338 -0.00052 8 3PY 0.00255 -0.00038 0.00035 0.00531 0.00028 9 3PZ 0.00308 0.00064 -0.00048 0.00162 0.00034 10 4XX -0.00014 -0.00022 -0.00664 0.00634 -0.00015 11 4YY -0.00013 -0.00012 -0.00656 0.00608 -0.00011 12 4ZZ -0.00016 -0.00022 -0.00669 0.00644 -0.00007 13 4XY -0.00012 -0.00016 -0.00012 0.00003 0.00005 14 4XZ -0.00004 0.00000 -0.00005 0.00007 -0.00008 15 4YZ 0.00006 0.00008 0.00006 -0.00001 0.00003 16 2 C 1S -0.00919 0.01000 0.70172 0.70231 0.00276 17 2S -0.00010 0.00030 0.03483 0.03589 -0.00017 18 2PX 0.00017 0.00002 -0.00027 -0.00037 0.00007 19 2PY 0.00007 0.00001 0.00015 -0.00027 0.00008 20 2PZ -0.00012 -0.00001 0.00012 0.00016 -0.00007 21 3S -0.01258 0.00283 -0.00695 -0.01880 0.00062 22 3PX 0.00629 -0.00130 0.00104 0.00338 -0.00053 23 3PY 0.00255 0.00038 -0.00035 0.00531 -0.00029 24 3PZ -0.00308 0.00064 -0.00048 -0.00162 0.00034 25 4XX 0.00014 -0.00022 -0.00664 -0.00634 -0.00015 26 4YY 0.00013 -0.00012 -0.00656 -0.00608 -0.00011 27 4ZZ 0.00016 -0.00022 -0.00669 -0.00644 -0.00007 28 4XY -0.00012 0.00016 0.00012 0.00003 -0.00005 29 4XZ 0.00004 0.00000 -0.00005 -0.00007 -0.00008 30 4YZ 0.00006 -0.00008 -0.00006 -0.00001 -0.00003 31 3 C 1S -0.70259 0.70220 -0.01006 -0.00929 -0.00681 32 2S -0.03808 0.03550 -0.00042 -0.00036 -0.00042 33 2PX 0.00001 0.00001 -0.00007 0.00013 0.00001 34 2PY 0.00085 -0.00023 0.00000 0.00001 -0.00001 35 2PZ -0.00014 -0.00001 0.00002 -0.00011 -0.00006 36 3S 0.03135 -0.01483 0.00090 0.00283 0.00223 37 3PX -0.00095 0.00039 0.00083 0.00038 -0.00010 38 3PY -0.01056 0.00139 0.00006 -0.00084 0.00020 39 3PZ 0.00027 -0.00011 -0.00042 -0.00027 0.00153 40 4XX 0.00580 -0.00628 -0.00006 -0.00008 -0.00009 41 4YY 0.00552 -0.00602 0.00013 -0.00003 0.00000 42 4ZZ 0.00570 -0.00627 0.00000 0.00000 -0.00020 43 4XY 0.00000 -0.00002 0.00003 0.00008 0.00001 44 4XZ 0.00001 -0.00001 0.00006 0.00010 0.00001 45 4YZ 0.00003 0.00001 -0.00002 -0.00004 0.00003 46 4 C 1S -0.00669 0.00660 -0.00297 -0.00422 0.70373 47 2S 0.00011 0.00010 -0.00047 -0.00066 0.03537 48 2PX -0.00003 0.00002 -0.00014 -0.00014 -0.00003 49 2PY 0.00007 0.00003 0.00010 -0.00004 -0.00003 50 2PZ 0.00048 -0.00005 0.00010 0.00013 -0.00019 51 3S -0.01042 0.00344 0.00077 0.00194 -0.01016 52 3PX -0.00020 -0.00001 0.00066 0.00145 0.00015 53 3PY 0.00064 0.00050 -0.00021 -0.00092 -0.00095 54 3PZ 0.00414 -0.00142 -0.00072 -0.00079 0.00088 55 4XX 0.00009 -0.00019 -0.00009 -0.00006 -0.00626 56 4YY 0.00013 -0.00017 -0.00009 -0.00007 -0.00664 57 4ZZ 0.00005 -0.00026 0.00002 -0.00002 -0.00639 58 4XY 0.00003 -0.00003 0.00002 -0.00004 0.00001 59 4XZ 0.00000 0.00001 -0.00006 -0.00004 0.00001 60 4YZ -0.00013 0.00015 0.00000 0.00006 0.00008 61 5 C 1S 0.00669 0.00660 -0.00297 0.00421 0.70044 62 2S -0.00011 0.00010 -0.00047 0.00066 0.03520 63 2PX 0.00003 0.00002 -0.00014 0.00014 -0.00003 64 2PY 0.00007 -0.00003 -0.00010 -0.00004 0.00003 65 2PZ -0.00048 -0.00005 0.00010 -0.00013 -0.00019 66 3S 0.01042 0.00344 0.00077 -0.00194 -0.01007 67 3PX 0.00020 -0.00001 0.00066 -0.00145 0.00015 68 3PY 0.00064 -0.00050 0.00021 -0.00092 0.00096 69 3PZ -0.00414 -0.00142 -0.00072 0.00079 0.00087 70 4XX -0.00009 -0.00019 -0.00009 0.00006 -0.00624 71 4YY -0.00013 -0.00017 -0.00009 0.00007 -0.00661 72 4ZZ -0.00005 -0.00026 0.00002 0.00002 -0.00637 73 4XY 0.00003 0.00003 -0.00002 -0.00004 -0.00001 74 4XZ 0.00000 0.00001 -0.00006 0.00004 0.00001 75 4YZ -0.00013 -0.00015 0.00000 0.00006 -0.00008 76 6 C 1S 0.70273 0.70206 -0.01006 0.00929 -0.00678 77 2S 0.03809 0.03549 -0.00042 0.00036 -0.00042 78 2PX -0.00001 0.00001 -0.00007 -0.00013 0.00001 79 2PY 0.00085 0.00023 0.00000 0.00001 0.00001 80 2PZ 0.00014 -0.00001 0.00002 0.00011 -0.00006 81 3S -0.03136 -0.01482 0.00091 -0.00283 0.00222 82 3PX 0.00095 0.00039 0.00083 -0.00038 -0.00010 83 3PY -0.01056 -0.00139 -0.00005 -0.00084 -0.00020 84 3PZ -0.00027 -0.00011 -0.00042 0.00027 0.00153 85 4XX -0.00580 -0.00628 -0.00006 0.00008 -0.00009 86 4YY -0.00552 -0.00602 0.00013 0.00003 0.00000 87 4ZZ -0.00571 -0.00627 0.00000 0.00000 -0.00020 88 4XY 0.00000 0.00002 -0.00003 0.00008 -0.00001 89 4XZ -0.00001 -0.00001 0.00006 -0.00010 0.00001 90 4YZ 0.00003 -0.00001 0.00002 -0.00004 -0.00003 91 7 H 1S 0.00008 -0.00013 -0.00040 0.00042 0.00005 92 2S 0.00161 0.00025 0.00114 -0.00006 0.00024 93 8 H 1S -0.00008 -0.00013 -0.00040 -0.00042 0.00005 94 2S -0.00161 0.00025 0.00114 0.00007 0.00024 95 9 H 1S 0.00012 -0.00001 -0.00006 -0.00002 -0.00015 96 2S 0.00044 0.00176 -0.00004 -0.00005 -0.00022 97 10 H 1S 0.00031 -0.00010 -0.00012 -0.00026 -0.00011 98 2S 0.00013 -0.00006 -0.00008 -0.00019 0.00172 99 11 H 1S -0.00031 -0.00010 -0.00012 0.00026 -0.00011 100 2S -0.00013 -0.00006 -0.00008 0.00019 0.00171 101 12 H 1S -0.00012 -0.00001 -0.00006 0.00002 -0.00015 102 2S -0.00044 0.00176 -0.00004 0.00005 -0.00022 103 13 C 1S 0.00000 0.00002 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00021 -0.00007 0.00000 -0.00017 105 2PX 0.00000 0.00011 0.00000 0.00000 -0.00011 106 2PY -0.00012 0.00000 0.00000 0.00001 0.00000 107 2PZ 0.00000 0.00007 0.00003 0.00000 -0.00011 108 3S 0.00000 -0.00091 0.00024 0.00000 0.00151 109 3PX 0.00000 -0.00089 -0.00009 0.00000 0.00097 110 3PY 0.00032 0.00000 0.00000 0.00010 0.00000 111 3PZ 0.00000 -0.00038 -0.00004 0.00000 0.00033 112 4XX 0.00000 0.00004 -0.00002 0.00000 -0.00013 113 4YY 0.00000 0.00007 0.00002 0.00000 -0.00004 114 4ZZ 0.00000 0.00007 -0.00004 0.00000 -0.00005 115 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00003 0.00001 0.00000 -0.00005 117 4YZ -0.00002 0.00000 0.00000 -0.00002 0.00000 118 14 C 1S -0.00163 -0.00151 0.00002 -0.00001 0.00002 119 2S -0.00122 -0.00044 -0.00021 0.00018 -0.00022 120 2PX 0.00026 0.00006 -0.00008 0.00008 -0.00005 121 2PY 0.00008 -0.00009 -0.00002 -0.00005 -0.00012 122 2PZ 0.00007 -0.00005 0.00006 -0.00005 -0.00015 123 3S 0.01486 0.00402 0.00031 -0.00013 0.00069 124 3PX 0.00255 0.00087 0.00123 -0.00184 -0.00007 125 3PY 0.00207 -0.00043 0.00018 -0.00042 0.00016 126 3PZ 0.00543 0.00129 -0.00035 0.00138 0.00087 127 4XX -0.00001 -0.00018 -0.00003 0.00005 -0.00005 128 4YY -0.00013 -0.00015 -0.00008 0.00009 -0.00012 129 4ZZ -0.00015 -0.00019 -0.00011 0.00009 -0.00002 130 4XY 0.00011 0.00013 -0.00004 -0.00005 -0.00001 131 4XZ -0.00006 -0.00007 0.00010 -0.00006 0.00000 132 4YZ 0.00010 0.00006 0.00003 -0.00001 -0.00004 133 15 C 1S 0.00163 -0.00151 0.00002 0.00001 0.00002 134 2S 0.00122 -0.00044 -0.00021 -0.00018 -0.00023 135 2PX -0.00026 0.00006 -0.00008 -0.00008 -0.00005 136 2PY 0.00008 0.00009 0.00002 -0.00005 0.00012 137 2PZ -0.00007 -0.00005 0.00006 0.00005 -0.00015 138 3S -0.01486 0.00402 0.00031 0.00013 0.00070 139 3PX -0.00255 0.00087 0.00123 0.00184 -0.00007 140 3PY 0.00207 0.00043 -0.00018 -0.00042 -0.00017 141 3PZ -0.00543 0.00129 -0.00035 -0.00138 0.00088 142 4XX 0.00001 -0.00018 -0.00003 -0.00005 -0.00005 143 4YY 0.00013 -0.00015 -0.00008 -0.00009 -0.00012 144 4ZZ 0.00015 -0.00019 -0.00011 -0.00009 -0.00002 145 4XY 0.00011 -0.00013 0.00004 -0.00005 0.00001 146 4XZ 0.00006 -0.00007 0.00010 0.00006 0.00000 147 4YZ 0.00010 -0.00006 -0.00003 -0.00001 0.00004 148 16 H 1S 0.00000 0.00015 0.00004 0.00000 -0.00014 149 2S 0.00000 0.00035 -0.00012 0.00000 -0.00074 150 17 H 1S -0.00017 -0.00009 -0.00010 0.00021 0.00004 151 2S 0.00083 0.00006 -0.00009 0.00030 0.00047 152 18 H 1S 0.00017 -0.00009 -0.00010 -0.00021 0.00004 153 2S -0.00083 0.00006 -0.00009 -0.00030 0.00047 154 19 H 1S 0.00000 -0.00005 -0.00002 0.00000 0.00003 155 2S 0.00000 -0.00037 -0.00008 0.00000 0.00033 156 20 H 1S 0.00036 -0.00015 0.00002 0.00006 -0.00009 157 2S 0.00005 -0.00006 0.00054 0.00074 0.00198 158 21 H 1S -0.00036 -0.00015 0.00002 -0.00006 -0.00009 159 2S -0.00005 -0.00006 0.00054 -0.00074 0.00197 160 22 O 1S 0.00005 0.00000 -0.00006 0.00006 0.00007 161 2S 0.00028 -0.00001 -0.00026 0.00029 0.00031 162 2PX -0.00003 -0.00003 -0.00004 0.00004 0.00002 163 2PY -0.00001 0.00001 -0.00001 -0.00001 0.00001 164 2PZ 0.00003 -0.00002 0.00003 -0.00003 0.00001 165 3S -0.00241 -0.00023 0.00138 -0.00179 -0.00171 166 3PX -0.00121 -0.00020 0.00045 -0.00061 -0.00033 167 3PY -0.00041 0.00000 0.00015 -0.00006 -0.00040 168 3PZ 0.00001 0.00024 -0.00025 0.00028 -0.00022 169 4XX -0.00003 -0.00002 -0.00012 0.00011 0.00017 170 4YY 0.00009 -0.00006 -0.00018 0.00020 0.00013 171 4ZZ 0.00017 0.00002 -0.00017 0.00019 0.00021 172 4XY -0.00010 -0.00003 0.00003 -0.00003 -0.00004 173 4XZ 0.00004 0.00005 -0.00003 0.00002 -0.00001 174 4YZ -0.00002 -0.00002 -0.00002 0.00001 -0.00003 175 23 O 1S -0.00005 0.00000 -0.00006 -0.00006 0.00007 176 2S -0.00028 -0.00001 -0.00026 -0.00029 0.00031 177 2PX 0.00003 -0.00003 -0.00004 -0.00004 0.00002 178 2PY -0.00001 -0.00001 0.00001 -0.00001 -0.00001 179 2PZ -0.00003 -0.00002 0.00003 0.00003 0.00001 180 3S 0.00241 -0.00023 0.00138 0.00179 -0.00172 181 3PX 0.00121 -0.00020 0.00045 0.00061 -0.00033 182 3PY -0.00041 0.00000 -0.00015 -0.00006 0.00040 183 3PZ -0.00001 0.00024 -0.00025 -0.00028 -0.00022 184 4XX 0.00003 -0.00002 -0.00012 -0.00011 0.00017 185 4YY -0.00009 -0.00006 -0.00018 -0.00020 0.00013 186 4ZZ -0.00017 0.00002 -0.00017 -0.00019 0.00021 187 4XY -0.00010 0.00003 -0.00003 -0.00003 0.00004 188 4XZ -0.00004 0.00005 -0.00003 -0.00002 -0.00001 189 4YZ -0.00002 0.00002 0.00002 0.00001 0.00003 11 12 13 14 15 O O O O O Eigenvalues -- -10.18365 -1.06629 -0.97999 -0.86154 -0.74912 1 1 C 1S 0.00395 -0.00263 -0.00111 -0.08437 0.02608 2 2S -0.00025 0.00686 0.00459 0.15997 -0.04923 3 2PX 0.00011 -0.00354 -0.00241 -0.04277 -0.00825 4 2PY 0.00004 0.00101 -0.00172 0.03742 -0.01664 5 2PZ -0.00003 0.00083 0.00045 0.02146 -0.01440 6 3S 0.00361 -0.00263 -0.02069 0.09222 -0.04186 7 3PX -0.00159 0.00382 0.01129 0.00036 -0.00031 8 3PY 0.00176 -0.00042 -0.01168 0.00038 -0.00006 9 3PZ 0.00088 -0.00048 -0.00254 -0.00022 -0.00378 10 4XX -0.00016 0.00028 0.00019 0.00023 0.00250 11 4YY -0.00015 0.00029 0.00003 0.00251 -0.00112 12 4ZZ -0.00008 0.00025 0.00028 -0.00640 0.00112 13 4XY -0.00001 -0.00005 0.00035 -0.00082 0.00035 14 4XZ -0.00009 -0.00024 -0.00009 -0.00501 0.00218 15 4YZ 0.00007 -0.00002 -0.00006 0.00032 -0.00065 16 2 C 1S -0.00394 -0.00263 0.00111 -0.08437 0.02609 17 2S 0.00025 0.00686 -0.00459 0.15997 -0.04925 18 2PX -0.00011 -0.00354 0.00241 -0.04277 -0.00824 19 2PY 0.00004 -0.00101 -0.00172 -0.03742 0.01663 20 2PZ 0.00003 0.00083 -0.00045 0.02146 -0.01440 21 3S -0.00361 -0.00263 0.02069 0.09222 -0.04187 22 3PX 0.00159 0.00382 -0.01129 0.00036 -0.00031 23 3PY 0.00176 0.00042 -0.01168 -0.00038 0.00006 24 3PZ -0.00088 -0.00048 0.00254 -0.00022 -0.00378 25 4XX 0.00016 0.00028 -0.00019 0.00023 0.00250 26 4YY 0.00015 0.00029 -0.00003 0.00251 -0.00112 27 4ZZ 0.00008 0.00025 -0.00028 -0.00640 0.00112 28 4XY -0.00001 0.00005 0.00035 0.00082 -0.00035 29 4XZ 0.00009 -0.00024 0.00009 -0.00501 0.00218 30 4YZ 0.00007 0.00002 -0.00006 -0.00032 0.00065 31 3 C 1S 0.00686 -0.01041 0.01143 -0.09039 0.00307 32 2S 0.00017 0.01834 -0.01698 0.16375 -0.00467 33 2PX 0.00004 -0.01166 0.01394 0.00881 -0.04786 34 2PY 0.00005 -0.00524 0.00141 -0.04586 0.00350 35 2PZ -0.00020 -0.00352 0.00450 -0.00365 -0.06015 36 3S -0.00122 0.01125 -0.03618 0.14313 -0.00678 37 3PX -0.00036 0.00009 0.00900 0.00278 -0.00692 38 3PY -0.00066 -0.00268 0.01402 -0.02716 0.00346 39 3PZ -0.00158 -0.00152 -0.00247 -0.00187 -0.01608 40 4XX 0.00003 0.00221 -0.00297 -0.00195 0.00360 41 4YY 0.00003 0.00000 0.00042 0.00068 -0.00021 42 4ZZ 0.00014 -0.00004 0.00046 -0.00142 -0.00287 43 4XY 0.00001 0.00098 -0.00111 -0.00150 0.00379 44 4XZ -0.00001 0.00136 -0.00136 -0.00064 0.00500 45 4YZ -0.00003 0.00058 -0.00048 0.00069 0.00472 46 4 C 1S -0.70067 -0.00475 0.00313 -0.06624 0.07781 47 2S -0.03589 0.00738 -0.00533 0.12381 -0.14830 48 2PX 0.00000 -0.00234 0.00247 0.00459 -0.00845 49 2PY 0.00007 -0.00022 -0.00247 -0.01845 0.03007 50 2PZ 0.00025 -0.00398 0.00300 -0.03820 -0.00750 51 3S 0.01875 0.00488 0.00419 0.08386 -0.12310 52 3PX 0.00000 -0.00207 -0.00054 0.00101 -0.00073 53 3PY -0.00291 -0.00160 0.00070 -0.00102 0.00771 54 3PZ -0.00145 -0.00256 -0.00208 0.00004 -0.00176 55 4XX 0.00599 0.00001 -0.00047 -0.00233 0.00055 56 4YY 0.00593 -0.00022 0.00049 0.00110 -0.00223 57 4ZZ 0.00609 0.00023 -0.00025 0.00226 0.00352 58 4XY 0.00001 -0.00005 0.00012 0.00001 -0.00003 59 4XZ -0.00002 0.00052 -0.00060 -0.00057 0.00073 60 4YZ 0.00003 -0.00018 0.00029 0.00012 -0.00139 61 5 C 1S 0.70397 -0.00475 -0.00313 -0.06624 0.07780 62 2S 0.03606 0.00738 0.00533 0.12381 -0.14828 63 2PX 0.00000 -0.00234 -0.00247 0.00458 -0.00845 64 2PY 0.00007 0.00022 -0.00247 0.01845 -0.03008 65 2PZ -0.00025 -0.00398 -0.00300 -0.03820 -0.00751 66 3S -0.01880 0.00488 -0.00419 0.08386 -0.12308 67 3PX 0.00000 -0.00206 0.00054 0.00101 -0.00073 68 3PY -0.00291 0.00160 0.00070 0.00102 -0.00771 69 3PZ 0.00145 -0.00256 0.00208 0.00004 -0.00177 70 4XX -0.00602 0.00001 0.00047 -0.00233 0.00055 71 4YY -0.00597 -0.00022 -0.00049 0.00110 -0.00223 72 4ZZ -0.00612 0.00023 0.00025 0.00226 0.00353 73 4XY 0.00001 0.00005 0.00012 -0.00001 0.00003 74 4XZ 0.00002 0.00052 0.00060 -0.00057 0.00073 75 4YZ 0.00003 0.00018 0.00029 -0.00012 0.00139 76 6 C 1S -0.00689 -0.01041 -0.01143 -0.09039 0.00305 77 2S -0.00018 0.01834 0.01699 0.16375 -0.00463 78 2PX -0.00004 -0.01166 -0.01394 0.00881 -0.04786 79 2PY 0.00005 0.00524 0.00141 0.04587 -0.00349 80 2PZ 0.00020 -0.00352 -0.00450 -0.00364 -0.06015 81 3S 0.00123 0.01125 0.03618 0.14313 -0.00674 82 3PX 0.00036 0.00008 -0.00900 0.00278 -0.00692 83 3PY -0.00066 0.00268 0.01402 0.02716 -0.00346 84 3PZ 0.00159 -0.00152 0.00247 -0.00186 -0.01608 85 4XX -0.00003 0.00221 0.00297 -0.00195 0.00360 86 4YY -0.00003 0.00000 -0.00042 0.00068 -0.00021 87 4ZZ -0.00014 -0.00004 -0.00046 -0.00142 -0.00288 88 4XY 0.00001 -0.00098 -0.00111 0.00150 -0.00379 89 4XZ 0.00001 0.00136 0.00136 -0.00064 0.00500 90 4YZ -0.00003 -0.00058 -0.00048 -0.00069 -0.00472 91 7 H 1S 0.00008 0.00059 0.00011 0.03007 -0.01383 92 2S 0.00069 -0.00128 -0.00456 -0.00001 -0.00290 93 8 H 1S -0.00008 0.00059 -0.00011 0.03008 -0.01384 94 2S -0.00069 -0.00128 0.00456 -0.00001 -0.00290 95 9 H 1S 0.00011 0.00301 -0.00471 0.03510 -0.00080 96 2S 0.00048 0.00227 -0.00494 0.00904 -0.00085 97 10 H 1S -0.00022 0.00112 -0.00087 0.02887 -0.04836 98 2S -0.00183 0.00134 -0.00017 0.00090 -0.01231 99 11 H 1S 0.00022 0.00112 0.00087 0.02887 -0.04835 100 2S 0.00184 0.00134 0.00017 0.00090 -0.01231 101 12 H 1S -0.00011 0.00301 0.00471 0.03510 -0.00079 102 2S -0.00048 0.00227 0.00494 0.00904 -0.00085 103 13 C 1S 0.00000 -0.08362 0.00000 0.03390 0.09553 104 2S 0.00000 0.16275 0.00000 -0.06883 -0.19762 105 2PX 0.00000 0.06150 0.00000 -0.00843 0.00739 106 2PY 0.00005 0.00000 -0.12401 0.00000 0.00000 107 2PZ 0.00000 -0.05338 0.00000 0.01568 -0.00037 108 3S 0.00000 0.03424 0.00000 -0.03693 -0.14536 109 3PX 0.00000 -0.00934 0.00000 0.00343 0.00240 110 3PY 0.00023 0.00000 -0.00921 0.00000 0.00000 111 3PZ 0.00000 0.01302 0.00000 -0.00168 -0.00705 112 4XX 0.00000 -0.00058 0.00000 0.00191 0.00383 113 4YY 0.00000 0.00744 0.00000 -0.00228 -0.00146 114 4ZZ 0.00000 -0.00352 0.00000 0.00115 0.00265 115 4XY 0.00004 0.00000 -0.01732 0.00000 0.00000 116 4XZ 0.00000 -0.00754 0.00000 0.00097 -0.00315 117 4YZ -0.00002 0.00000 0.01596 0.00000 0.00000 118 14 C 1S -0.00002 -0.05353 -0.04536 -0.05480 -0.10248 119 2S -0.00055 0.09936 0.09365 0.10636 0.20405 120 2PX -0.00002 -0.05610 -0.06079 0.05032 -0.01288 121 2PY 0.00003 0.00711 -0.03573 0.01711 0.03436 122 2PZ -0.00020 0.02973 0.03133 0.01649 -0.01763 123 3S 0.00331 0.03867 -0.00994 0.06629 0.16287 124 3PX 0.00002 0.00385 0.01412 0.00659 0.00453 125 3PY 0.00091 0.00307 -0.01323 0.00416 0.01241 126 3PZ 0.00234 -0.00051 -0.02157 -0.00046 -0.00377 127 4XX -0.00009 0.00657 0.00877 -0.00173 -0.00514 128 4YY -0.00011 -0.00126 -0.00830 0.00120 0.00340 129 4ZZ -0.00008 -0.00235 -0.00033 -0.00118 -0.00399 130 4XY 0.00001 0.00175 0.00521 -0.00065 0.00160 131 4XZ 0.00002 -0.00742 -0.00782 0.00496 -0.00061 132 4YZ 0.00006 0.00006 -0.00191 0.00054 0.00152 133 15 C 1S 0.00002 -0.05354 0.04536 -0.05480 -0.10247 134 2S 0.00054 0.09936 -0.09365 0.10636 0.20404 135 2PX 0.00002 -0.05611 0.06079 0.05032 -0.01289 136 2PY 0.00003 -0.00711 -0.03572 -0.01711 -0.03437 137 2PZ 0.00019 0.02973 -0.03133 0.01649 -0.01764 138 3S -0.00331 0.03867 0.00995 0.06629 0.16286 139 3PX -0.00002 0.00385 -0.01412 0.00660 0.00453 140 3PY 0.00091 -0.00307 -0.01323 -0.00416 -0.01241 141 3PZ -0.00233 -0.00051 0.02157 -0.00046 -0.00377 142 4XX 0.00009 0.00657 -0.00877 -0.00173 -0.00514 143 4YY 0.00011 -0.00126 0.00830 0.00120 0.00340 144 4ZZ 0.00008 -0.00235 0.00033 -0.00117 -0.00399 145 4XY 0.00001 -0.00175 0.00521 0.00065 -0.00160 146 4XZ -0.00002 -0.00742 0.00782 0.00496 -0.00061 147 4YZ 0.00006 -0.00006 -0.00191 -0.00054 -0.00152 148 16 H 1S 0.00000 0.02755 0.00000 -0.01385 -0.06247 149 2S 0.00000 -0.00278 0.00000 0.00203 -0.01563 150 17 H 1S 0.00007 0.01612 0.01860 0.02347 0.06538 151 2S 0.00085 0.00070 -0.00247 0.00072 0.01554 152 18 H 1S -0.00007 0.01612 -0.01860 0.02347 0.06538 153 2S -0.00085 0.00070 0.00247 0.00072 0.01554 154 19 H 1S 0.00000 0.02685 0.00000 -0.01740 -0.06357 155 2S 0.00000 0.00290 0.00000 -0.00192 -0.01650 156 20 H 1S -0.00024 0.00294 -0.00335 0.02744 -0.04409 157 2S -0.00193 0.00214 -0.00278 -0.00018 -0.01125 158 21 H 1S 0.00024 0.00294 0.00336 0.02744 -0.04408 159 2S 0.00194 0.00214 0.00278 -0.00018 -0.01125 160 22 O 1S 0.00000 -0.13113 -0.15102 0.02363 0.00855 161 2S 0.00003 0.28240 0.32891 -0.05232 -0.01985 162 2PX -0.00002 0.02474 0.03455 0.03191 0.10524 163 2PY -0.00006 0.07926 0.05288 -0.01967 -0.03565 164 2PZ -0.00003 0.00314 -0.00142 -0.01390 -0.07365 165 3S -0.00069 0.29447 0.36099 -0.06221 -0.02342 166 3PX -0.00048 0.01349 0.03047 0.01375 0.04781 167 3PY 0.00007 0.04943 0.03376 -0.01157 -0.01738 168 3PZ 0.00009 0.00206 -0.00486 -0.00627 -0.03422 169 4XX -0.00009 0.00096 0.00265 0.00331 0.00557 170 4YY -0.00001 0.00550 -0.00188 -0.00228 -0.00554 171 4ZZ 0.00001 -0.00612 -0.00628 0.00084 -0.00026 172 4XY -0.00001 0.00021 0.00198 0.00315 0.00846 173 4XZ -0.00003 -0.00651 -0.00692 0.00002 -0.00267 174 4YZ 0.00003 0.00361 0.00171 -0.00196 -0.00664 175 23 O 1S 0.00000 -0.13114 0.15102 0.02363 0.00855 176 2S -0.00003 0.28241 -0.32890 -0.05232 -0.01984 177 2PX 0.00002 0.02474 -0.03455 0.03191 0.10524 178 2PY -0.00006 -0.07926 0.05287 0.01967 0.03565 179 2PZ 0.00003 0.00314 0.00142 -0.01390 -0.07365 180 3S 0.00068 0.29448 -0.36098 -0.06221 -0.02341 181 3PX 0.00048 0.01350 -0.03047 0.01375 0.04781 182 3PY 0.00007 -0.04943 0.03375 0.01157 0.01738 183 3PZ -0.00009 0.00206 0.00486 -0.00626 -0.03422 184 4XX 0.00009 0.00096 -0.00265 0.00331 0.00557 185 4YY 0.00001 0.00550 0.00188 -0.00228 -0.00554 186 4ZZ -0.00001 -0.00612 0.00628 0.00084 -0.00026 187 4XY -0.00001 -0.00021 0.00198 -0.00314 -0.00846 188 4XZ 0.00003 -0.00651 0.00692 0.00002 -0.00267 189 4YZ 0.00003 -0.00361 0.00171 0.00196 0.00664 16 17 18 19 20 O O O O O Eigenvalues -- -0.74811 -0.74032 -0.63804 -0.61417 -0.59072 1 1 C 1S -0.04934 -0.11929 0.04761 0.00343 0.02914 2 2S 0.09578 0.23058 -0.09456 -0.00560 -0.05824 3 2PX -0.04176 0.00847 -0.06542 -0.00668 -0.05961 4 2PY -0.06173 0.08013 -0.05582 0.00441 -0.09500 5 2PZ 0.02119 -0.01101 0.01307 -0.01434 0.04015 6 3S 0.06356 0.17924 -0.09046 -0.01330 -0.05252 7 3PX -0.00149 0.00135 -0.01724 0.00271 -0.01779 8 3PY -0.01261 0.00466 -0.00450 0.00085 -0.02022 9 3PZ 0.00077 -0.00323 0.00076 -0.00697 0.01287 10 4XX 0.00513 -0.00492 0.00603 0.00134 0.00441 11 4YY -0.00428 0.00589 -0.00357 0.00033 -0.00183 12 4ZZ -0.00207 -0.01115 0.00296 -0.00117 0.00302 13 4XY 0.00333 -0.00325 0.00224 0.00062 0.00450 14 4XZ -0.00554 -0.00323 0.00113 0.00171 -0.00259 15 4YZ -0.00174 0.00135 -0.00160 0.00119 -0.00189 16 2 C 1S 0.04934 -0.11928 0.04761 -0.00344 0.02912 17 2S -0.09578 0.23057 -0.09456 0.00561 -0.05819 18 2PX 0.04177 0.00848 -0.06542 0.00669 -0.05961 19 2PY -0.06173 -0.08013 0.05581 0.00441 0.09502 20 2PZ -0.02119 -0.01102 0.01308 0.01434 0.04016 21 3S -0.06356 0.17923 -0.09046 0.01331 -0.05249 22 3PX 0.00149 0.00135 -0.01724 -0.00271 -0.01779 23 3PY -0.01261 -0.00466 0.00450 0.00085 0.02023 24 3PZ -0.00077 -0.00323 0.00076 0.00697 0.01288 25 4XX -0.00513 -0.00492 0.00603 -0.00135 0.00441 26 4YY 0.00428 0.00589 -0.00357 -0.00033 -0.00184 27 4ZZ 0.00207 -0.01115 0.00296 0.00117 0.00302 28 4XY 0.00332 0.00325 -0.00224 0.00062 -0.00450 29 4XZ 0.00554 -0.00323 0.00113 -0.00171 -0.00259 30 4YZ -0.00174 -0.00135 0.00160 0.00119 0.00189 31 3 C 1S 0.12165 0.00481 -0.04700 -0.00476 -0.08663 32 2S -0.23510 -0.01120 0.09370 0.00926 0.17695 33 2PX -0.00300 0.06355 -0.03851 0.05558 0.01141 34 2PY 0.00208 -0.00745 -0.00495 0.00091 0.08108 35 2PZ 0.00082 -0.06282 -0.03835 0.10849 0.00888 36 3S -0.20003 -0.00204 0.09185 0.00661 0.17804 37 3PX -0.00739 0.00876 -0.00172 0.01460 0.00044 38 3PY 0.00101 -0.00773 -0.00278 0.00140 0.02969 39 3PZ 0.00427 -0.01122 -0.01062 0.03543 0.00048 40 4XX 0.00257 0.00437 -0.00439 -0.00534 -0.00476 41 4YY 0.00111 0.00069 0.00160 0.00008 0.00319 42 4ZZ 0.00116 -0.00534 -0.00329 0.00466 -0.00732 43 4XY 0.00036 -0.00606 0.00426 -0.00178 -0.00077 44 4XZ 0.00008 -0.00402 0.00287 -0.00537 -0.00098 45 4YZ -0.00011 0.00570 0.00258 -0.00383 -0.00152 46 4 C 1S 0.05635 0.09359 0.03379 -0.08057 0.03507 47 2S -0.10781 -0.17826 -0.06531 0.16130 -0.07074 48 2PX -0.00381 0.01378 -0.01444 0.00856 0.00945 49 2PY -0.05299 0.03447 0.02428 0.08090 0.06931 50 2PZ 0.04390 -0.00934 -0.04464 0.00921 -0.08317 51 3S -0.09276 -0.16069 -0.06865 0.15756 -0.07084 52 3PX 0.00028 0.00661 -0.00690 0.00255 0.00278 53 3PY -0.01492 0.00571 0.00546 0.02534 0.02217 54 3PZ 0.00660 -0.00072 -0.01092 0.00714 -0.02770 55 4XX 0.00004 0.00100 -0.00140 0.00426 -0.00246 56 4YY 0.00681 -0.00285 -0.00148 -0.00925 -0.00224 57 4ZZ -0.00625 0.00355 0.00485 0.00032 0.00728 58 4XY -0.00027 0.00004 0.00026 0.00069 0.00006 59 4XZ 0.00055 -0.00155 0.00004 -0.00044 -0.00091 60 4YZ 0.00331 -0.00141 -0.00140 0.00198 -0.00447 61 5 C 1S -0.05637 0.09358 0.03379 0.08057 0.03505 62 2S 0.10785 -0.17825 -0.06532 -0.16130 -0.07071 63 2PX 0.00381 0.01378 -0.01444 -0.00857 0.00945 64 2PY -0.05298 -0.03447 -0.02427 0.08090 -0.06931 65 2PZ -0.04391 -0.00935 -0.04464 -0.00920 -0.08318 66 3S 0.09278 -0.16069 -0.06866 -0.15756 -0.07081 67 3PX -0.00028 0.00661 -0.00690 -0.00255 0.00278 68 3PY -0.01491 -0.00571 -0.00546 0.02534 -0.02217 69 3PZ -0.00660 -0.00072 -0.01092 -0.00714 -0.02770 70 4XX -0.00004 0.00100 -0.00140 -0.00426 -0.00246 71 4YY -0.00681 -0.00285 -0.00148 0.00925 -0.00224 72 4ZZ 0.00625 0.00355 0.00485 -0.00032 0.00728 73 4XY -0.00027 -0.00004 -0.00026 0.00069 -0.00006 74 4XZ -0.00055 -0.00155 0.00004 0.00044 -0.00091 75 4YZ 0.00331 0.00141 0.00140 0.00198 0.00446 76 6 C 1S -0.12165 0.00481 -0.04700 0.00477 -0.08662 77 2S 0.23510 -0.01119 0.09370 -0.00927 0.17693 78 2PX 0.00301 0.06355 -0.03851 -0.05558 0.01139 79 2PY 0.00208 0.00746 0.00495 0.00092 -0.08108 80 2PZ -0.00081 -0.06282 -0.03836 -0.10849 0.00889 81 3S 0.20004 -0.00203 0.09185 -0.00662 0.17802 82 3PX 0.00739 0.00876 -0.00172 -0.01460 0.00044 83 3PY 0.00102 0.00773 0.00279 0.00140 -0.02969 84 3PZ -0.00426 -0.01122 -0.01063 -0.03543 0.00048 85 4XX -0.00257 0.00436 -0.00439 0.00534 -0.00476 86 4YY -0.00111 0.00070 0.00160 -0.00008 0.00319 87 4ZZ -0.00116 -0.00534 -0.00329 -0.00466 -0.00732 88 4XY 0.00036 0.00606 -0.00426 -0.00178 0.00077 89 4XZ -0.00008 -0.00402 0.00287 0.00537 -0.00098 90 4YZ -0.00011 -0.00570 -0.00258 -0.00382 0.00152 91 7 H 1S 0.03198 0.06641 -0.04444 -0.00371 -0.02431 92 2S 0.00709 0.01423 -0.01479 -0.00283 -0.00789 93 8 H 1S -0.03198 0.06641 -0.04444 0.00371 -0.02428 94 2S -0.00709 0.01423 -0.01479 0.00283 -0.00787 95 9 H 1S -0.07548 -0.00494 0.03176 0.00409 0.10456 96 2S -0.01713 0.00054 0.00973 0.00144 0.04779 97 10 H 1S -0.03451 -0.05194 -0.03545 0.07757 -0.03346 98 2S -0.00619 -0.01251 -0.01364 0.02990 -0.01478 99 11 H 1S 0.03452 -0.05194 -0.03545 -0.07757 -0.03345 100 2S 0.00619 -0.01251 -0.01364 -0.02990 -0.01478 101 12 H 1S 0.07548 -0.00493 0.03176 -0.00409 0.10456 102 2S 0.01713 0.00054 0.00973 -0.00144 0.04779 103 13 C 1S -0.00001 -0.03623 -0.12448 0.00000 0.04240 104 2S 0.00001 0.07493 0.26406 -0.00001 -0.08912 105 2PX 0.00000 -0.00736 -0.06657 0.00000 0.02186 106 2PY 0.05217 0.00000 0.00000 0.14389 0.00002 107 2PZ 0.00000 -0.00931 0.06300 0.00000 -0.01899 108 3S 0.00001 0.05832 0.24483 -0.00001 -0.09092 109 3PX 0.00000 -0.00602 -0.02172 0.00000 0.00323 110 3PY 0.00724 0.00000 0.00000 0.03808 0.00000 111 3PZ 0.00000 0.00289 0.02753 0.00000 -0.00599 112 4XX 0.00000 -0.00211 0.00023 0.00000 -0.00237 113 4YY 0.00000 0.00087 -0.01039 0.00000 0.00868 114 4ZZ 0.00000 -0.00108 0.00100 0.00000 -0.00301 115 4XY 0.00434 0.00000 0.00000 0.00958 0.00000 116 4XZ 0.00000 0.00059 0.00831 0.00000 -0.00083 117 4YZ -0.00532 0.00000 0.00000 -0.00983 0.00000 118 14 C 1S -0.04736 0.02800 -0.03471 -0.08656 0.05347 119 2S 0.09165 -0.05553 0.06829 0.18161 -0.11129 120 2PX 0.05612 0.01230 0.12587 -0.00628 0.02118 121 2PY -0.04656 -0.00674 0.05691 -0.09267 -0.13609 122 2PZ 0.01997 -0.01509 -0.01321 -0.03028 0.08692 123 3S 0.08976 -0.04963 0.07649 0.16777 -0.11003 124 3PX 0.01062 0.00250 0.03354 0.00739 -0.00071 125 3PY -0.00447 -0.00221 0.01448 -0.02462 -0.04368 126 3PZ 0.00841 -0.00850 0.00274 -0.01940 0.02781 127 4XX 0.00116 0.00288 -0.00908 -0.00057 0.01108 128 4YY -0.00524 -0.00080 0.00292 -0.00941 -0.00489 129 4ZZ 0.00137 -0.00089 0.00031 0.00133 0.00159 130 4XY -0.00422 -0.00040 -0.00568 0.00211 0.00092 131 4XZ 0.00587 -0.00059 0.00888 -0.00035 0.00073 132 4YZ -0.00116 -0.00018 0.00251 0.00360 -0.00546 133 15 C 1S 0.04738 0.02800 -0.03470 0.08656 0.05348 134 2S -0.09169 -0.05553 0.06827 -0.18161 -0.11132 135 2PX -0.05612 0.01230 0.12587 0.00627 0.02118 136 2PY -0.04655 0.00674 -0.05691 -0.09267 0.13607 137 2PZ -0.01997 -0.01509 -0.01321 0.03028 0.08693 138 3S -0.08979 -0.04963 0.07648 -0.16777 -0.11005 139 3PX -0.01062 0.00250 0.03354 -0.00739 -0.00071 140 3PY -0.00446 0.00221 -0.01448 -0.02462 0.04367 141 3PZ -0.00841 -0.00850 0.00274 0.01939 0.02781 142 4XX -0.00116 0.00288 -0.00908 0.00057 0.01108 143 4YY 0.00524 -0.00080 0.00292 0.00941 -0.00488 144 4ZZ -0.00137 -0.00089 0.00031 -0.00133 0.00159 145 4XY -0.00422 0.00040 0.00568 0.00211 -0.00092 146 4XZ -0.00587 -0.00059 0.00888 0.00035 0.00073 147 4YZ -0.00116 0.00018 -0.00251 0.00360 0.00546 148 16 H 1S 0.00000 0.01745 0.11558 0.00000 -0.04468 149 2S 0.00000 -0.00354 0.03484 0.00000 -0.02019 150 17 H 1S 0.02958 -0.01204 0.02079 0.09368 -0.05439 151 2S 0.00698 -0.00408 0.00707 0.03406 -0.02319 152 18 H 1S -0.02959 -0.01204 0.02078 -0.09368 -0.05440 153 2S -0.00698 -0.00408 0.00707 -0.03406 -0.02319 154 19 H 1S 0.00000 0.02638 0.11443 0.00000 -0.04237 155 2S 0.00000 0.00544 0.03843 0.00000 -0.01682 156 20 H 1S -0.03363 -0.05931 -0.02172 0.07159 -0.03583 157 2S -0.00424 -0.00991 -0.00655 0.02922 -0.01475 158 21 H 1S 0.03364 -0.05931 -0.02173 -0.07159 -0.03581 159 2S 0.00424 -0.00991 -0.00655 -0.02922 -0.01474 160 22 O 1S 0.02607 -0.00590 0.05600 0.02328 -0.04058 161 2S -0.05813 0.01235 -0.12603 -0.05463 0.09360 162 2PX 0.03891 -0.04518 -0.08705 0.13082 0.01216 163 2PY -0.01841 0.01591 0.06032 -0.04036 -0.06910 164 2PZ -0.01439 0.01947 0.07633 -0.09565 0.01473 165 3S -0.07778 0.02152 -0.18270 -0.06916 0.13228 166 3PX 0.01437 -0.01855 -0.04166 0.06239 0.00122 167 3PY -0.00912 0.00927 0.02785 -0.01567 -0.03645 168 3PZ -0.00565 0.00724 0.03434 -0.04648 0.01117 169 4XX 0.00336 -0.00259 0.00080 0.00636 0.00076 170 4YY -0.00047 0.00204 0.00803 -0.00253 -0.00585 171 4ZZ 0.00099 -0.00060 0.00280 0.00022 -0.00083 172 4XY 0.00148 -0.00331 -0.00481 0.00494 -0.00305 173 4XZ 0.00006 -0.00011 0.00034 -0.00340 0.00186 174 4YZ -0.00106 0.00190 0.00549 -0.00405 0.00162 175 23 O 1S -0.02608 -0.00590 0.05599 -0.02328 -0.04058 176 2S 0.05814 0.01235 -0.12603 0.05464 0.09361 177 2PX -0.03892 -0.04518 -0.08706 -0.13082 0.01213 178 2PY -0.01842 -0.01591 -0.06032 -0.04036 0.06909 179 2PZ 0.01440 0.01947 0.07634 0.09564 0.01475 180 3S 0.07779 0.02152 -0.18270 0.06917 0.13230 181 3PX -0.01438 -0.01855 -0.04166 -0.06238 0.00121 182 3PY -0.00912 -0.00927 -0.02786 -0.01567 0.03645 183 3PZ 0.00565 0.00724 0.03434 0.04647 0.01118 184 4XX -0.00336 -0.00259 0.00079 -0.00637 0.00076 185 4YY 0.00047 0.00204 0.00804 0.00253 -0.00585 186 4ZZ -0.00099 -0.00060 0.00280 -0.00022 -0.00083 187 4XY 0.00148 0.00331 0.00481 0.00494 0.00305 188 4XZ -0.00006 -0.00011 0.00034 0.00340 0.00187 189 4YZ -0.00106 -0.00190 -0.00549 -0.00405 -0.00162 21 22 23 24 25 O O O O O Eigenvalues -- -0.58675 -0.52508 -0.50794 -0.49501 -0.47922 1 1 C 1S 0.08949 0.00198 -0.01404 0.06276 0.00435 2 2S -0.18128 -0.00206 0.02994 -0.12767 -0.00809 3 2PX -0.00303 -0.06226 0.13011 -0.08992 0.08495 4 2PY 0.12437 0.09487 -0.03475 0.08992 -0.14661 5 2PZ 0.00439 0.03762 -0.08977 0.03393 -0.01407 6 3S -0.16313 -0.02297 0.03730 -0.13887 -0.01093 7 3PX -0.00365 -0.01413 0.03972 -0.02946 0.03051 8 3PY 0.04703 0.02786 -0.01162 0.03809 -0.03733 9 3PZ 0.00467 0.00989 -0.03095 0.00908 -0.00195 10 4XX -0.00384 -0.00110 0.00131 0.00088 0.00254 11 4YY 0.00604 -0.00100 0.00292 0.00431 -0.00008 12 4ZZ 0.00526 -0.00038 -0.00234 0.00285 0.00243 13 4XY 0.00374 -0.00160 -0.00089 0.01174 0.00052 14 4XZ 0.00600 -0.00001 0.00031 0.00365 -0.00298 15 4YZ -0.00202 0.00093 -0.00006 -0.00499 -0.00003 16 2 C 1S -0.08950 0.00198 -0.01405 -0.06276 0.00434 17 2S 0.18130 -0.00207 0.02995 0.12766 -0.00808 18 2PX 0.00304 -0.06226 0.13011 0.08989 0.08496 19 2PY 0.12435 -0.09488 0.03478 0.08992 0.14662 20 2PZ -0.00439 0.03761 -0.08976 -0.03391 -0.01405 21 3S 0.16314 -0.02298 0.03731 0.13886 -0.01091 22 3PX 0.00366 -0.01413 0.03972 0.02946 0.03051 23 3PY 0.04703 -0.02786 0.01162 0.03809 0.03733 24 3PZ -0.00467 0.00988 -0.03095 -0.00907 -0.00194 25 4XX 0.00384 -0.00110 0.00131 -0.00089 0.00254 26 4YY -0.00604 -0.00100 0.00292 -0.00430 -0.00008 27 4ZZ -0.00527 -0.00038 -0.00234 -0.00285 0.00243 28 4XY 0.00374 0.00160 0.00089 0.01174 -0.00052 29 4XZ -0.00600 -0.00001 0.00031 -0.00364 -0.00298 30 4YZ -0.00202 -0.00093 0.00006 -0.00499 0.00003 31 3 C 1S -0.01914 0.00482 0.00833 0.06247 -0.01451 32 2S 0.03990 -0.01269 -0.01137 -0.13233 0.03461 33 2PX 0.11458 -0.03061 -0.08701 0.07761 0.04882 34 2PY 0.00131 -0.13658 0.08269 -0.04798 0.09235 35 2PZ -0.08407 0.02433 -0.01451 0.02381 0.04693 36 3S 0.03845 -0.00440 -0.04501 -0.14936 0.02535 37 3PX 0.03377 -0.00670 -0.02087 0.02906 0.04216 38 3PY 0.00397 -0.07072 0.05409 -0.03027 0.05624 39 3PZ -0.02564 0.01186 -0.00300 0.01235 0.00710 40 4XX 0.00389 0.00025 0.00396 0.00738 -0.00070 41 4YY 0.00124 -0.00046 -0.00023 -0.00661 0.00290 42 4ZZ -0.00663 -0.00357 0.00040 0.00656 -0.00106 43 4XY -0.00404 0.00092 0.00448 -0.00267 0.00395 44 4XZ -0.00610 -0.00193 -0.00176 -0.00367 -0.00183 45 4YZ 0.00312 0.00033 0.00032 -0.00072 -0.00122 46 4 C 1S 0.06829 0.01323 0.00261 -0.04203 0.00246 47 2S -0.13698 -0.02684 -0.00740 0.08645 -0.00669 48 2PX 0.02169 -0.03853 -0.11985 0.02084 0.04702 49 2PY -0.06902 -0.04425 0.03868 0.03976 0.06117 50 2PZ -0.02342 -0.08771 0.04703 0.08129 -0.00293 51 3S -0.14389 -0.03717 0.00030 0.09836 0.01200 52 3PX 0.00930 -0.01868 -0.05644 0.00699 0.01369 53 3PY -0.02633 -0.01847 0.00934 0.01897 0.02582 54 3PZ -0.01292 -0.03109 0.00719 0.03671 -0.00448 55 4XX -0.00412 -0.00371 0.00425 0.00617 0.00090 56 4YY 0.00793 -0.00141 -0.00065 -0.00570 -0.00067 57 4ZZ 0.00094 0.00243 -0.00201 -0.00420 0.00150 58 4XY 0.00169 -0.00052 -0.00095 0.00144 0.00121 59 4XZ -0.00196 -0.00066 -0.00087 0.00013 0.00180 60 4YZ -0.00285 0.00259 -0.00186 0.00701 -0.00220 61 5 C 1S -0.06830 0.01322 0.00261 0.04203 0.00246 62 2S 0.13699 -0.02684 -0.00740 -0.08645 -0.00669 63 2PX -0.02169 -0.03853 -0.11984 -0.02084 0.04702 64 2PY -0.06901 0.04425 -0.03869 0.03978 -0.06117 65 2PZ 0.02343 -0.08770 0.04702 -0.08130 -0.00294 66 3S 0.14390 -0.03716 0.00030 -0.09837 0.01199 67 3PX -0.00929 -0.01868 -0.05644 -0.00699 0.01369 68 3PY -0.02633 0.01847 -0.00934 0.01898 -0.02582 69 3PZ 0.01293 -0.03108 0.00719 -0.03671 -0.00448 70 4XX 0.00412 -0.00371 0.00425 -0.00617 0.00090 71 4YY -0.00793 -0.00141 -0.00065 0.00570 -0.00067 72 4ZZ -0.00095 0.00243 -0.00201 0.00421 0.00150 73 4XY 0.00169 0.00052 0.00095 0.00143 -0.00121 74 4XZ 0.00196 -0.00066 -0.00087 -0.00013 0.00180 75 4YZ -0.00285 -0.00259 0.00187 0.00701 0.00220 76 6 C 1S 0.01916 0.00483 0.00833 -0.06247 -0.01452 77 2S -0.03994 -0.01270 -0.01136 0.13233 0.03462 78 2PX -0.11458 -0.03061 -0.08701 -0.07760 0.04883 79 2PY 0.00132 0.13658 -0.08269 -0.04796 -0.09236 80 2PZ 0.08407 0.02435 -0.01451 -0.02381 0.04691 81 3S -0.03849 -0.00440 -0.04499 0.14937 0.02536 82 3PX -0.03377 -0.00670 -0.02087 -0.02906 0.04216 83 3PY 0.00397 0.07072 -0.05409 -0.03025 -0.05624 84 3PZ 0.02564 0.01187 -0.00300 -0.01236 0.00709 85 4XX -0.00389 0.00025 0.00396 -0.00738 -0.00070 86 4YY -0.00124 -0.00046 -0.00023 0.00661 0.00290 87 4ZZ 0.00663 -0.00357 0.00040 -0.00656 -0.00106 88 4XY -0.00404 -0.00092 -0.00448 -0.00267 -0.00395 89 4XZ 0.00610 -0.00193 -0.00176 0.00367 -0.00183 90 4YZ 0.00311 -0.00033 -0.00032 -0.00072 0.00122 91 7 H 1S -0.11135 -0.05874 0.08979 -0.13378 0.08049 92 2S -0.04992 -0.03957 0.05846 -0.08338 0.06254 93 8 H 1S 0.11136 -0.05875 0.08980 0.13376 0.08050 94 2S 0.04992 -0.03957 0.05846 0.08337 0.06255 95 9 H 1S 0.01740 -0.07376 0.03513 -0.08217 0.06450 96 2S 0.00660 -0.03825 0.01637 -0.03939 0.03143 97 10 H 1S -0.06158 -0.05810 -0.02919 0.07730 0.02946 98 2S -0.02363 -0.03468 -0.01079 0.04545 0.02397 99 11 H 1S 0.06159 -0.05809 -0.02919 -0.07731 0.02945 100 2S 0.02364 -0.03467 -0.01079 -0.04545 0.02397 101 12 H 1S -0.01743 -0.07377 0.03513 0.08216 0.06451 102 2S -0.00661 -0.03825 0.01637 0.03938 0.03144 103 13 C 1S -0.00001 0.02016 -0.01404 0.00000 -0.00618 104 2S 0.00001 -0.04497 0.02778 0.00000 0.01660 105 2PX -0.00001 0.16615 0.09250 0.00000 0.14803 106 2PY 0.10303 0.00001 0.00000 -0.14190 -0.00001 107 2PZ 0.00000 0.02251 0.23743 0.00000 -0.15335 108 3S 0.00001 -0.04777 0.03978 0.00000 -0.00030 109 3PX 0.00000 0.06692 0.04673 0.00000 0.05154 110 3PY 0.02684 0.00000 0.00000 -0.05128 0.00000 111 3PZ 0.00000 0.01660 0.08730 0.00000 -0.05360 112 4XX 0.00000 -0.00035 -0.00116 0.00000 0.00264 113 4YY 0.00000 0.00506 -0.00729 0.00000 0.00074 114 4ZZ 0.00000 -0.00159 0.00698 0.00000 -0.00225 115 4XY 0.00561 0.00000 0.00000 -0.00720 0.00000 116 4XZ 0.00000 -0.00694 0.00445 0.00000 -0.01369 117 4YZ -0.00745 0.00000 0.00000 0.00598 0.00000 118 14 C 1S -0.03964 0.01329 -0.00991 0.01089 -0.00463 119 2S 0.08271 -0.02910 0.01940 -0.02319 0.00779 120 2PX -0.03408 0.01882 -0.00013 0.12676 -0.06452 121 2PY -0.04283 0.10310 -0.04875 0.00854 0.15379 122 2PZ 0.00630 0.17357 0.07001 0.05137 0.02949 123 3S 0.08525 -0.03518 0.03856 -0.02601 0.01836 124 3PX -0.00933 0.00875 0.01251 0.03954 -0.02494 125 3PY -0.01083 0.03773 -0.01834 0.00455 0.06376 126 3PZ 0.00094 0.07038 0.04007 0.01709 0.02581 127 4XX -0.00259 0.00272 -0.00417 -0.00292 0.00023 128 4YY -0.00455 -0.00111 -0.00028 0.00290 0.00313 129 4ZZ 0.00230 -0.00444 0.00334 0.00116 -0.00436 130 4XY 0.00348 0.00053 -0.00024 -0.01044 -0.01094 131 4XZ -0.00092 -0.00266 -0.00344 0.00740 -0.00340 132 4YZ 0.00004 0.00075 -0.00217 -0.00345 0.00191 133 15 C 1S 0.03963 0.01329 -0.00991 -0.01089 -0.00464 134 2S -0.08268 -0.02910 0.01940 0.02318 0.00779 135 2PX 0.03408 0.01882 -0.00014 -0.12675 -0.06454 136 2PY -0.04286 -0.10311 0.04875 0.00855 -0.15379 137 2PZ -0.00632 0.17356 0.07002 -0.05137 0.02949 138 3S -0.08523 -0.03517 0.03856 0.02600 0.01836 139 3PX 0.00933 0.00875 0.01251 -0.03954 -0.02495 140 3PY -0.01084 -0.03773 0.01834 0.00455 -0.06376 141 3PZ -0.00095 0.07038 0.04007 -0.01709 0.02581 142 4XX 0.00259 0.00272 -0.00417 0.00293 0.00023 143 4YY 0.00455 -0.00111 -0.00028 -0.00290 0.00313 144 4ZZ -0.00230 -0.00444 0.00334 -0.00116 -0.00436 145 4XY 0.00348 -0.00053 0.00023 -0.01044 0.01094 146 4XZ 0.00092 -0.00266 -0.00344 -0.00740 -0.00340 147 4YZ 0.00004 -0.00075 0.00217 -0.00345 -0.00191 148 16 H 1S 0.00000 0.00299 0.14560 0.00000 -0.06514 149 2S 0.00000 -0.00348 0.09555 0.00000 -0.05518 150 17 H 1S 0.03629 -0.11166 -0.01238 -0.03716 -0.04239 151 2S 0.01377 -0.06737 -0.00381 -0.02496 -0.02691 152 18 H 1S -0.03628 -0.11166 -0.01238 0.03716 -0.04239 153 2S -0.01376 -0.06737 -0.00381 0.02496 -0.02692 154 19 H 1S 0.00001 -0.09898 -0.06156 0.00000 -0.04745 155 2S 0.00000 -0.05481 -0.03591 0.00000 -0.04079 156 20 H 1S -0.07614 -0.01975 0.07494 0.05319 -0.01605 157 2S -0.02835 -0.01084 0.05558 0.02456 -0.02200 158 21 H 1S 0.07615 -0.01975 0.07494 -0.05319 -0.01605 159 2S 0.02835 -0.01084 0.05557 -0.02456 -0.02200 160 22 O 1S 0.01494 0.00295 0.01252 0.00292 0.03714 161 2S -0.03494 -0.00508 -0.02796 -0.00619 -0.08011 162 2PX 0.10152 0.05868 0.12173 -0.11692 -0.00098 163 2PY -0.02882 0.06789 -0.03739 0.03504 0.22614 164 2PZ -0.05603 0.08229 0.08724 0.12601 -0.00622 165 3S -0.04879 -0.01135 -0.04983 -0.01418 -0.14570 166 3PX 0.04905 0.03388 0.06613 -0.05728 0.00274 167 3PY -0.01268 0.03777 -0.02262 0.01525 0.13366 168 3PZ -0.02444 0.04405 0.05321 0.06598 -0.00754 169 4XX 0.00403 -0.00168 0.00353 -0.00104 -0.00587 170 4YY -0.00197 0.00490 -0.00357 0.00195 0.01849 171 4ZZ 0.00003 -0.00344 0.00316 -0.00024 -0.00432 172 4XY 0.00371 0.00818 0.00550 -0.00419 0.00766 173 4XZ -0.00075 0.00514 0.00181 0.00262 0.00284 174 4YZ -0.00249 0.00359 0.00683 0.00481 -0.00301 175 23 O 1S -0.01493 0.00295 0.01252 -0.00292 0.03714 176 2S 0.03492 -0.00508 -0.02796 0.00620 -0.08011 177 2PX -0.10153 0.05867 0.12173 0.11692 -0.00095 178 2PY -0.02884 -0.06790 0.03739 0.03506 -0.22614 179 2PZ 0.05602 0.08229 0.08725 -0.12600 -0.00624 180 3S 0.04875 -0.01135 -0.04983 0.01419 -0.14570 181 3PX -0.04905 0.03388 0.06613 0.05728 0.00276 182 3PY -0.01270 -0.03777 0.02262 0.01527 -0.13366 183 3PZ 0.02443 0.04405 0.05321 -0.06598 -0.00755 184 4XX -0.00403 -0.00168 0.00353 0.00105 -0.00587 185 4YY 0.00197 0.00490 -0.00357 -0.00196 0.01849 186 4ZZ -0.00003 -0.00344 0.00316 0.00024 -0.00432 187 4XY 0.00371 -0.00818 -0.00550 -0.00419 -0.00767 188 4XZ 0.00075 0.00514 0.00181 -0.00262 0.00284 189 4YZ -0.00249 -0.00359 -0.00683 0.00481 0.00301 26 27 28 29 30 O O O O O Eigenvalues -- -0.44836 -0.43070 -0.42883 -0.40658 -0.40354 1 1 C 1S 0.00126 -0.00241 -0.00219 -0.01743 -0.02375 2 2S -0.00363 0.00489 0.00300 0.04007 0.04666 3 2PX -0.08003 -0.01778 -0.11699 -0.06558 0.01873 4 2PY -0.00355 0.00232 -0.00740 0.26428 -0.01899 5 2PZ 0.08249 -0.01443 -0.03924 0.05657 -0.03108 6 3S 0.00916 0.00942 0.01683 0.03441 0.11657 7 3PX -0.03074 -0.00122 -0.05468 -0.01869 -0.01045 8 3PY -0.00303 0.01021 -0.00521 0.07897 0.01885 9 3PZ 0.03759 -0.01384 -0.02412 0.02087 -0.00602 10 4XX -0.00240 0.00174 0.00284 -0.01091 0.00540 11 4YY -0.00085 -0.00225 -0.00032 0.00613 -0.00562 12 4ZZ 0.00214 -0.00106 -0.00403 -0.00254 -0.00229 13 4XY 0.00175 0.00041 0.00016 0.00395 -0.00551 14 4XZ -0.00048 0.00199 0.00365 0.00392 -0.00200 15 4YZ 0.00034 0.00166 -0.00277 -0.00206 0.00445 16 2 C 1S 0.00126 0.00241 -0.00219 -0.01744 0.02375 17 2S -0.00363 -0.00488 0.00300 0.04009 -0.04664 18 2PX -0.08003 0.01786 -0.11698 -0.06556 -0.01876 19 2PY 0.00354 0.00229 0.00740 -0.26428 -0.01911 20 2PZ 0.08249 0.01446 -0.03923 0.05652 0.03111 21 3S 0.00916 -0.00943 0.01683 0.03447 -0.11656 22 3PX -0.03074 0.00125 -0.05468 -0.01870 0.01043 23 3PY 0.00302 0.01020 0.00522 -0.07898 0.01881 24 3PZ 0.03760 0.01385 -0.02411 0.02086 0.00603 25 4XX -0.00240 -0.00174 0.00284 -0.01090 -0.00541 26 4YY -0.00085 0.00226 -0.00032 0.00612 0.00562 27 4ZZ 0.00214 0.00107 -0.00403 -0.00254 0.00229 28 4XY -0.00175 0.00041 -0.00016 -0.00395 -0.00551 29 4XZ -0.00048 -0.00200 0.00365 0.00392 0.00200 30 4YZ -0.00034 0.00166 0.00277 0.00206 0.00445 31 3 C 1S 0.00398 -0.02021 0.00047 -0.00629 -0.00452 32 2S -0.00470 0.04283 -0.00031 0.01182 0.00175 33 2PX 0.11556 0.01508 0.01940 0.01038 0.12502 34 2PY 0.00932 0.06135 0.01996 0.09562 0.20916 35 2PZ -0.00365 0.08434 -0.15054 0.07880 0.04258 36 3S -0.02866 0.05751 -0.00703 0.02389 0.03426 37 3PX 0.04298 -0.00518 0.00231 -0.00641 0.06839 38 3PY 0.01834 0.02416 0.01693 0.03453 0.05372 39 3PZ 0.00492 0.04569 -0.05486 0.03661 0.01474 40 4XX 0.00106 0.00007 -0.00148 -0.00392 -0.00923 41 4YY 0.00039 0.00560 0.00079 0.00631 0.01277 42 4ZZ 0.00004 -0.00747 0.00142 -0.00004 -0.00343 43 4XY -0.00608 0.00039 -0.00085 -0.00653 -0.00371 44 4XZ 0.00273 -0.00374 -0.00220 -0.00234 0.00122 45 4YZ 0.00046 -0.00264 0.00733 0.00315 -0.00175 46 4 C 1S 0.00712 0.02134 0.00065 0.00803 0.01047 47 2S -0.01544 -0.04258 -0.00121 -0.02007 -0.01635 48 2PX 0.18687 -0.00076 -0.07021 -0.10632 0.11560 49 2PY 0.01822 -0.01641 0.00601 0.17271 0.01044 50 2PZ 0.03368 -0.08155 0.15602 0.01196 0.02833 51 3S -0.02449 -0.07053 -0.00546 -0.01590 -0.06976 52 3PX 0.08591 -0.00508 -0.03314 -0.04135 0.06037 53 3PY -0.00031 -0.00890 0.00167 0.07693 0.03658 54 3PZ 0.00518 -0.03309 0.07123 0.01173 0.02267 55 4XX 0.00159 -0.00403 0.00631 0.00534 -0.00074 56 4YY -0.00124 0.00347 0.00027 -0.00417 0.00485 57 4ZZ 0.00038 0.00190 -0.00290 0.00094 -0.00257 58 4XY 0.00194 0.00007 -0.00049 -0.00097 0.00812 59 4XZ 0.00472 -0.00054 -0.00236 -0.00654 0.00153 60 4YZ -0.00025 -0.00649 0.00026 -0.00216 -0.00177 61 5 C 1S 0.00712 -0.02135 0.00064 0.00804 -0.01047 62 2S -0.01543 0.04258 -0.00118 -0.02007 0.01633 63 2PX 0.18688 0.00077 -0.07021 -0.10625 -0.11566 64 2PY -0.01822 -0.01642 -0.00604 -0.17272 0.01035 65 2PZ 0.03369 0.08144 0.15607 0.01195 -0.02832 66 3S -0.02447 0.07053 -0.00541 -0.01594 0.06975 67 3PX 0.08591 0.00508 -0.03314 -0.04131 -0.06040 68 3PY 0.00031 -0.00890 -0.00169 -0.07695 0.03655 69 3PZ 0.00519 0.03304 0.07125 0.01173 -0.02266 70 4XX 0.00159 0.00403 0.00631 0.00534 0.00074 71 4YY -0.00124 -0.00347 0.00027 -0.00417 -0.00485 72 4ZZ 0.00038 -0.00190 -0.00290 0.00094 0.00257 73 4XY -0.00195 0.00007 0.00049 0.00097 0.00812 74 4XZ 0.00472 0.00054 -0.00236 -0.00654 -0.00154 75 4YZ 0.00025 -0.00649 -0.00026 0.00216 -0.00177 76 6 C 1S 0.00398 0.02021 0.00049 -0.00630 0.00451 77 2S -0.00471 -0.04283 -0.00033 0.01182 -0.00174 78 2PX 0.11556 -0.01512 0.01939 0.01045 -0.12501 79 2PY -0.00931 0.06138 -0.01991 -0.09573 0.20911 80 2PZ -0.00366 -0.08422 -0.15060 0.07882 -0.04251 81 3S -0.02866 -0.05750 -0.00707 0.02392 -0.03425 82 3PX 0.04298 0.00517 0.00231 -0.00638 -0.06839 83 3PY -0.01833 0.02418 -0.01691 -0.03456 0.05370 84 3PZ 0.00492 -0.04565 -0.05490 0.03662 -0.01471 85 4XX 0.00106 -0.00007 -0.00148 -0.00392 0.00923 86 4YY 0.00039 -0.00560 0.00079 0.00632 -0.01277 87 4ZZ 0.00004 0.00747 0.00142 -0.00004 0.00343 88 4XY 0.00608 0.00039 0.00085 0.00653 -0.00370 89 4XZ 0.00273 0.00375 -0.00220 -0.00234 -0.00123 90 4YZ -0.00046 -0.00263 -0.00733 -0.00315 -0.00176 91 7 H 1S -0.05114 -0.00360 -0.03797 -0.12361 0.05277 92 2S -0.03829 -0.00434 -0.03005 -0.11634 0.04631 93 8 H 1S -0.05114 0.00362 -0.03797 -0.12359 -0.05282 94 2S -0.03829 0.00435 -0.03004 -0.11632 -0.04636 95 9 H 1S 0.00352 0.05802 0.01264 0.06778 0.14217 96 2S -0.00051 0.04334 0.00725 0.05378 0.13271 97 10 H 1S 0.09100 -0.05067 0.01786 -0.01950 0.05751 98 2S 0.07123 -0.03207 0.01361 -0.02234 0.04405 99 11 H 1S 0.09102 0.05064 0.01790 -0.01948 -0.05752 100 2S 0.07123 0.03204 0.01363 -0.02233 -0.04406 101 12 H 1S 0.00352 -0.05803 0.01261 0.06785 -0.14213 102 2S -0.00052 -0.04335 0.00723 0.05384 -0.13268 103 13 C 1S -0.01271 -0.00001 0.02412 -0.01257 0.00000 104 2S 0.02557 0.00002 -0.05185 0.02670 0.00001 105 2PX 0.17643 -0.00008 0.23825 0.00622 0.00001 106 2PY -0.00001 -0.19237 -0.00006 0.00002 -0.04826 107 2PZ 0.26205 0.00002 -0.10435 -0.02250 0.00000 108 3S 0.04052 0.00002 -0.06253 0.03098 0.00001 109 3PX 0.06565 -0.00003 0.09694 0.01123 0.00001 110 3PY 0.00000 -0.08663 -0.00003 0.00001 -0.01877 111 3PZ 0.10818 0.00001 -0.04611 -0.01905 0.00000 112 4XX -0.00919 0.00001 -0.01600 0.00369 0.00000 113 4YY -0.00501 -0.00001 0.02516 -0.00949 0.00000 114 4ZZ 0.01196 0.00000 -0.00793 0.00440 0.00000 115 4XY 0.00000 -0.00408 0.00000 0.00000 -0.00911 116 4XZ -0.00087 0.00000 -0.00813 -0.00329 0.00000 117 4YZ 0.00000 0.01117 0.00000 0.00000 -0.00443 118 14 C 1S -0.00123 -0.04046 0.01263 0.00747 -0.02491 119 2S 0.00279 0.08445 -0.02988 -0.01561 0.05365 120 2PX -0.06704 0.12592 0.13750 -0.11151 0.09765 121 2PY -0.01266 -0.04040 -0.00044 -0.01651 0.00127 122 2PZ -0.07132 -0.19487 -0.07370 -0.04483 0.15435 123 3S 0.00662 0.12021 -0.03485 -0.03020 0.09561 124 3PX -0.01314 0.05809 0.06860 -0.04871 0.04931 125 3PY -0.00605 -0.00692 0.00420 -0.00244 0.03843 126 3PZ -0.02982 -0.07423 -0.03609 -0.03180 0.05918 127 4XX -0.00017 -0.01148 -0.00021 0.00220 -0.00039 128 4YY -0.00003 -0.00363 -0.00038 -0.00117 -0.00675 129 4ZZ 0.00248 0.00821 0.00113 0.00120 0.00172 130 4XY 0.00044 -0.00959 -0.00435 -0.00409 -0.00416 131 4XZ -0.00577 0.00893 0.00136 -0.00295 0.00103 132 4YZ 0.00024 0.01589 0.00182 -0.00037 -0.00689 133 15 C 1S -0.00123 0.04045 0.01266 0.00746 0.02491 134 2S 0.00277 -0.08444 -0.02994 -0.01558 -0.05365 135 2PX -0.06705 -0.12602 0.13742 -0.11146 -0.09770 136 2PY 0.01265 -0.04041 0.00042 0.01651 0.00127 137 2PZ -0.07129 0.19491 -0.07356 -0.04477 -0.15439 138 3S 0.00660 -0.12020 -0.03492 -0.03014 -0.09562 139 3PX -0.01314 -0.05814 0.06857 -0.04868 -0.04934 140 3PY 0.00605 -0.00692 -0.00420 0.00242 0.03842 141 3PZ -0.02981 0.07425 -0.03604 -0.03178 -0.05920 142 4XX -0.00017 0.01148 -0.00020 0.00220 0.00039 143 4YY -0.00003 0.00362 -0.00038 -0.00118 0.00675 144 4ZZ 0.00247 -0.00821 0.00112 0.00120 -0.00172 145 4XY -0.00044 -0.00960 0.00435 0.00410 -0.00416 146 4XZ -0.00577 -0.00893 0.00135 -0.00294 -0.00104 147 4YZ -0.00024 0.01589 -0.00181 0.00037 -0.00689 148 16 H 1S 0.16606 0.00001 -0.06447 0.01195 0.00001 149 2S 0.10389 0.00001 -0.03666 0.01733 0.00001 150 17 H 1S 0.04157 0.15906 0.02573 0.02210 -0.06276 151 2S 0.02729 0.11920 0.02283 0.01101 -0.05834 152 18 H 1S 0.04154 -0.15908 0.02562 0.02208 0.06277 153 2S 0.02728 -0.11921 0.02275 0.01099 0.05835 154 19 H 1S -0.12289 0.00006 -0.15163 0.01549 0.00000 155 2S -0.09507 0.00004 -0.11293 0.00908 0.00000 156 20 H 1S -0.07481 -0.04367 0.07558 0.08882 -0.06387 157 2S -0.03496 -0.02951 0.06073 0.07164 -0.05623 158 21 H 1S -0.07481 0.04364 0.07561 0.08878 0.06391 159 2S -0.03497 0.02948 0.06075 0.07160 0.05626 160 22 O 1S 0.00300 0.01456 -0.01992 0.02282 0.01313 161 2S -0.00732 -0.03329 0.04338 -0.05014 -0.03073 162 2PX 0.09035 -0.21862 -0.14747 0.04693 0.07737 163 2PY -0.00302 0.05931 0.04957 0.09237 0.04887 164 2PZ 0.05103 0.06839 0.11608 -0.07244 0.14399 165 3S -0.00673 -0.06499 0.09234 -0.09583 -0.04596 166 3PX 0.05400 -0.11722 -0.07542 0.03164 0.05912 167 3PY 0.00297 0.02912 0.02442 0.05876 0.02900 168 3PZ 0.03002 0.02733 0.06335 -0.04471 0.09161 169 4XX -0.00319 -0.00318 -0.00900 -0.00110 0.00428 170 4YY -0.00042 0.00279 0.00314 0.00659 0.00037 171 4ZZ 0.00406 0.00459 -0.00119 0.00013 -0.00271 172 4XY 0.00597 -0.00729 -0.00397 0.00299 0.00440 173 4XZ -0.00172 -0.00349 0.00304 -0.00072 0.00442 174 4YZ 0.00535 0.00268 0.00494 -0.00371 0.00529 175 23 O 1S 0.00300 -0.01455 -0.01993 0.02283 -0.01312 176 2S -0.00732 0.03327 0.04340 -0.05016 0.03071 177 2PX 0.09038 0.21871 -0.14732 0.04695 -0.07735 178 2PY 0.00303 0.05936 -0.04955 -0.09240 0.04882 179 2PZ 0.05104 -0.06847 0.11603 -0.07237 -0.14402 180 3S -0.00673 0.06493 0.09239 -0.09585 0.04591 181 3PX 0.05401 0.11726 -0.07534 0.03166 -0.05911 182 3PY -0.00296 0.02914 -0.02441 -0.05877 0.02897 183 3PZ 0.03002 -0.02737 0.06333 -0.04467 -0.09162 184 4XX -0.00319 0.00319 -0.00900 -0.00110 -0.00428 185 4YY -0.00042 -0.00279 0.00313 0.00659 -0.00037 186 4ZZ 0.00406 -0.00459 -0.00119 0.00013 0.00271 187 4XY -0.00598 -0.00729 0.00396 -0.00299 0.00440 188 4XZ -0.00172 0.00349 0.00304 -0.00072 -0.00442 189 4YZ -0.00536 0.00268 -0.00494 0.00371 0.00529 31 32 33 34 35 O O O O O Eigenvalues -- -0.39712 -0.38516 -0.37262 -0.35263 -0.32930 1 1 C 1S -0.00238 -0.00700 0.01065 -0.00041 0.00809 2 2S 0.00490 0.01659 -0.02474 0.00345 -0.01229 3 2PX 0.00216 -0.15585 0.16751 0.01407 0.03545 4 2PY 0.10993 0.01492 0.16015 0.10331 0.00355 5 2PZ -0.05765 0.10307 -0.04869 -0.04639 -0.01703 6 3S 0.00538 0.04990 -0.03839 -0.01724 -0.06703 7 3PX 0.00102 -0.04397 0.07501 0.01390 0.03844 8 3PY 0.03506 0.03517 0.06278 0.04137 -0.00910 9 3PZ -0.02685 0.03729 -0.01939 -0.02435 -0.01357 10 4XX -0.00081 0.00150 -0.00353 -0.00304 -0.00119 11 4YY 0.00206 -0.00778 0.00160 0.00284 0.00246 12 4ZZ -0.00314 0.00310 0.00226 -0.00079 0.00076 13 4XY 0.00042 0.01084 0.00049 0.00202 -0.00195 14 4XZ 0.00450 -0.00292 0.00187 0.00270 0.00156 15 4YZ -0.00175 -0.00731 0.00042 -0.00033 0.00118 16 2 C 1S -0.00238 0.00700 0.01065 -0.00041 -0.00809 17 2S 0.00490 -0.01659 -0.02474 0.00344 0.01228 18 2PX 0.00217 0.15584 0.16752 0.01407 -0.03545 19 2PY -0.10992 0.01495 -0.16014 -0.10330 0.00353 20 2PZ -0.05767 -0.10306 -0.04871 -0.04640 0.01701 21 3S 0.00538 -0.04990 -0.03839 -0.01725 0.06703 22 3PX 0.00103 0.04397 0.07502 0.01390 -0.03843 23 3PY -0.03505 0.03518 -0.06277 -0.04137 -0.00911 24 3PZ -0.02686 -0.03728 -0.01940 -0.02436 0.01357 25 4XX -0.00081 -0.00151 -0.00353 -0.00304 0.00119 26 4YY 0.00206 0.00778 0.00160 0.00284 -0.00246 27 4ZZ -0.00313 -0.00310 0.00226 -0.00079 -0.00076 28 4XY -0.00042 0.01084 -0.00049 -0.00202 -0.00195 29 4XZ 0.00450 0.00292 0.00187 0.00270 -0.00156 30 4YZ 0.00175 -0.00731 -0.00042 0.00033 0.00118 31 3 C 1S 0.00498 0.02425 0.00055 -0.00318 -0.01017 32 2S -0.00980 -0.05849 -0.00203 0.00633 0.02308 33 2PX -0.10419 -0.12593 -0.14963 -0.08956 0.01838 34 2PY 0.03394 0.22992 0.02145 0.07083 -0.06913 35 2PZ -0.08646 -0.03530 0.14734 -0.08008 0.02439 36 3S -0.02110 -0.07467 -0.00694 0.01599 0.03302 37 3PX -0.04184 -0.06980 -0.06735 -0.03537 -0.02491 38 3PY 0.01395 0.07683 0.00734 0.03769 -0.03358 39 3PZ -0.01920 -0.01820 0.06315 -0.06523 0.00793 40 4XX 0.00205 -0.00272 -0.00703 -0.00049 -0.00157 41 4YY 0.00101 0.01072 0.00132 0.00567 -0.00326 42 4ZZ -0.00122 -0.00406 0.00576 -0.00359 0.00255 43 4XY 0.00250 0.00489 0.00298 -0.00236 -0.00134 44 4XZ 0.00631 -0.00095 0.00846 0.00485 -0.00478 45 4YZ 0.00804 0.00013 -0.00326 -0.00579 -0.00042 46 4 C 1S 0.01156 0.00823 -0.00620 -0.01204 -0.00530 47 2S -0.02382 -0.01579 0.01283 0.02413 0.01356 48 2PX 0.14499 -0.14398 0.09088 0.04036 -0.14420 49 2PY 0.10734 0.01387 0.07501 -0.25464 0.00041 50 2PZ 0.16255 0.09927 -0.12814 0.00209 -0.06085 51 3S -0.04489 -0.04919 0.02184 0.05978 0.01214 52 3PX 0.06498 -0.07130 0.04696 0.02000 -0.05694 53 3PY 0.04510 0.02747 0.03828 -0.11616 0.00026 54 3PZ 0.08050 0.03763 -0.06802 -0.00463 -0.02395 55 4XX 0.00725 0.00387 -0.00428 -0.00773 -0.00093 56 4YY -0.00325 0.00480 -0.00105 0.00893 -0.00140 57 4ZZ 0.00101 -0.00671 0.00318 -0.00535 0.00152 58 4XY 0.00047 -0.00942 -0.00008 -0.00022 -0.00954 59 4XZ 0.01223 -0.00186 0.00725 0.00460 -0.00877 60 4YZ -0.00023 0.00243 -0.00098 -0.00181 -0.00267 61 5 C 1S 0.01155 -0.00823 -0.00620 -0.01204 0.00530 62 2S -0.02382 0.01579 0.01283 0.02413 -0.01356 63 2PX 0.14499 0.14397 0.09089 0.04032 0.14421 64 2PY -0.10735 0.01390 -0.07499 0.25464 0.00042 65 2PZ 0.16253 -0.09926 -0.12815 0.00209 0.06085 66 3S -0.04488 0.04919 0.02184 0.05979 -0.01213 67 3PX 0.06498 0.07130 0.04696 0.01998 0.05694 68 3PY -0.04510 0.02748 -0.03826 0.11616 0.00026 69 3PZ 0.08049 -0.03763 -0.06802 -0.00462 0.02395 70 4XX 0.00725 -0.00387 -0.00428 -0.00773 0.00093 71 4YY -0.00325 -0.00480 -0.00105 0.00893 0.00140 72 4ZZ 0.00101 0.00671 0.00318 -0.00535 -0.00152 73 4XY -0.00047 -0.00943 0.00007 0.00022 -0.00955 74 4XZ 0.01223 0.00186 0.00725 0.00460 0.00877 75 4YZ 0.00023 0.00242 0.00098 0.00181 -0.00267 76 6 C 1S 0.00498 -0.02425 0.00055 -0.00318 0.01017 77 2S -0.00979 0.05849 -0.00202 0.00634 -0.02307 78 2PX -0.10420 0.12593 -0.14962 -0.08957 -0.01839 79 2PY -0.03392 0.22993 -0.02147 -0.07081 -0.06914 80 2PZ -0.08647 0.03532 0.14734 -0.08007 -0.02440 81 3S -0.02110 0.07468 -0.00694 0.01600 -0.03302 82 3PX -0.04185 0.06980 -0.06735 -0.03538 0.02491 83 3PY -0.01395 0.07683 -0.00735 -0.03768 -0.03358 84 3PZ -0.01921 0.01820 0.06315 -0.06522 -0.00794 85 4XX 0.00205 0.00272 -0.00703 -0.00049 0.00157 86 4YY 0.00101 -0.01072 0.00131 0.00567 0.00326 87 4ZZ -0.00122 0.00406 0.00576 -0.00359 -0.00255 88 4XY -0.00250 0.00489 -0.00299 0.00235 -0.00134 89 4XZ 0.00631 0.00095 0.00846 0.00485 0.00478 90 4YZ -0.00804 0.00012 0.00326 0.00580 -0.00042 91 7 H 1S -0.02648 -0.10349 0.01328 -0.02506 0.01375 92 2S -0.02658 -0.09941 0.01132 -0.02709 0.01145 93 8 H 1S -0.02648 0.10349 0.01328 -0.02507 -0.01376 94 2S -0.02658 0.09941 0.01133 -0.02710 -0.01145 95 9 H 1S 0.01561 0.12543 0.01168 0.05301 -0.03710 96 2S 0.01533 0.12990 0.01159 0.03898 -0.03155 97 10 H 1S 0.14187 -0.04244 0.02645 -0.02715 -0.10116 98 2S 0.12689 -0.03021 0.02438 -0.03085 -0.10815 99 11 H 1S 0.14186 0.04243 0.02645 -0.02717 0.10116 100 2S 0.12688 0.03021 0.02439 -0.03088 0.10815 101 12 H 1S 0.01560 -0.12543 0.01167 0.05300 0.03711 102 2S 0.01532 -0.12990 0.01159 0.03897 0.03157 103 13 C 1S -0.00303 0.00000 0.00467 -0.02999 0.00000 104 2S 0.00645 0.00000 -0.00969 0.07322 0.00000 105 2PX -0.12699 0.00000 0.13292 0.07464 0.00001 106 2PY -0.00001 0.02880 0.00001 0.00000 -0.16536 107 2PZ -0.04914 0.00000 -0.04100 -0.08459 0.00000 108 3S 0.00751 0.00000 0.00500 0.08567 0.00000 109 3PX -0.05484 0.00000 0.05110 0.04252 0.00000 110 3PY 0.00000 0.02483 0.00000 0.00000 -0.01059 111 3PZ -0.00399 0.00000 -0.00836 -0.03404 0.00000 112 4XX 0.01076 0.00000 -0.01345 0.00510 0.00000 113 4YY -0.00433 0.00000 0.02011 -0.00779 0.00000 114 4ZZ -0.00695 0.00000 -0.00703 0.00002 0.00000 115 4XY 0.00000 0.00223 0.00000 0.00000 -0.02075 116 4XZ 0.00283 0.00000 -0.00141 -0.00590 0.00000 117 4YZ 0.00000 0.00312 0.00000 0.00000 0.00709 118 14 C 1S -0.01798 -0.00490 -0.00699 0.00782 -0.02926 119 2S 0.03889 0.00434 0.01310 -0.01769 0.06292 120 2PX 0.06786 -0.01921 0.11673 -0.01479 -0.06082 121 2PY 0.02167 0.02589 -0.00916 -0.23174 0.00444 122 2PZ 0.18096 0.00074 -0.08486 0.02278 0.05811 123 3S 0.06510 0.05969 0.02304 -0.04055 0.11921 124 3PX 0.04465 -0.00446 0.04770 -0.00866 0.02751 125 3PY 0.00039 0.03586 -0.00520 -0.09189 0.03471 126 3PZ 0.07792 0.00264 -0.03496 0.01654 0.02138 127 4XX 0.00171 0.00819 -0.01444 0.00647 0.00243 128 4YY 0.00252 -0.00579 0.00226 -0.00965 -0.00687 129 4ZZ -0.00969 -0.00199 0.01072 0.00487 0.00170 130 4XY 0.00040 0.00435 -0.00169 -0.00689 -0.00507 131 4XZ -0.00119 0.00117 0.00695 -0.00320 -0.00812 132 4YZ -0.00277 0.00223 0.00050 0.00233 -0.00046 133 15 C 1S -0.01798 0.00490 -0.00699 0.00782 0.02926 134 2S 0.03888 -0.00434 0.01310 -0.01769 -0.06292 135 2PX 0.06784 0.01921 0.11673 -0.01480 0.06083 136 2PY -0.02169 0.02589 0.00917 0.23174 0.00445 137 2PZ 0.18097 -0.00074 -0.08485 0.02279 -0.05810 138 3S 0.06509 -0.05969 0.02304 -0.04054 -0.11921 139 3PX 0.04464 0.00446 0.04770 -0.00865 -0.02751 140 3PY -0.00039 0.03587 0.00520 0.09190 0.03471 141 3PZ 0.07792 -0.00263 -0.03496 0.01655 -0.02137 142 4XX 0.00171 -0.00819 -0.01444 0.00647 -0.00243 143 4YY 0.00252 0.00579 0.00226 -0.00965 0.00687 144 4ZZ -0.00969 0.00199 0.01073 0.00487 -0.00170 145 4XY -0.00040 0.00435 0.00169 0.00689 -0.00507 146 4XZ -0.00119 -0.00117 0.00694 -0.00321 0.00812 147 4YZ 0.00278 0.00223 -0.00050 -0.00234 -0.00046 148 16 H 1S -0.04702 0.00000 -0.03419 -0.01726 0.00000 149 2S -0.05776 0.00000 -0.04762 -0.03502 0.00000 150 17 H 1S -0.09406 -0.00445 0.06534 0.04202 -0.00336 151 2S -0.08868 -0.00645 0.06199 0.04367 -0.01995 152 18 H 1S -0.09407 0.00445 0.06534 0.04202 0.00336 153 2S -0.08868 0.00645 0.06199 0.04368 0.01995 154 19 H 1S 0.09186 0.00000 -0.08958 0.00663 0.00000 155 2S 0.07552 0.00000 -0.07887 -0.00543 0.00000 156 20 H 1S -0.02350 0.10246 -0.06507 -0.07633 0.07551 157 2S -0.01836 0.09385 -0.05460 -0.08335 0.07848 158 21 H 1S -0.02349 -0.10246 -0.06507 -0.07632 -0.07552 159 2S -0.01835 -0.09385 -0.05461 -0.08335 -0.07849 160 22 O 1S 0.00133 -0.00589 -0.01047 0.03054 0.03207 161 2S -0.00551 0.01528 0.02293 -0.05897 -0.06452 162 2PX 0.06068 0.00323 -0.14205 0.08099 0.13837 163 2PY -0.02425 0.02190 -0.02105 0.16855 0.33589 164 2PZ 0.02698 -0.07871 0.12871 -0.02207 0.09108 165 3S 0.00347 0.02254 0.04424 -0.15115 -0.12259 166 3PX 0.03641 -0.00617 -0.08361 0.05430 0.10064 167 3PY -0.00919 0.01532 -0.02336 0.11179 0.23028 168 3PZ 0.01613 -0.05133 0.08144 -0.01855 0.06300 169 4XX 0.00618 -0.00096 -0.00325 0.00353 0.00352 170 4YY -0.00215 0.00137 -0.00107 0.01296 0.01504 171 4ZZ -0.00568 -0.00040 0.00185 0.00022 -0.00162 172 4XY 0.00159 0.00097 -0.00614 0.00085 0.01045 173 4XZ 0.00159 -0.00171 0.00173 0.00042 0.00008 174 4YZ 0.00006 -0.00254 0.00573 0.00179 0.00386 175 23 O 1S 0.00133 0.00589 -0.01047 0.03054 -0.03207 176 2S -0.00551 -0.01528 0.02293 -0.05897 0.06452 177 2PX 0.06069 -0.00324 -0.14205 0.08101 -0.13839 178 2PY 0.02425 0.02190 0.02104 -0.16854 0.33588 179 2PZ 0.02698 0.07870 0.12872 -0.02205 -0.09109 180 3S 0.00347 -0.02254 0.04423 -0.15114 0.12259 181 3PX 0.03642 0.00617 -0.08361 0.05431 -0.10065 182 3PY 0.00920 0.01532 0.02336 -0.11179 0.23027 183 3PZ 0.01613 0.05133 0.08145 -0.01854 -0.06300 184 4XX 0.00618 0.00096 -0.00325 0.00353 -0.00352 185 4YY -0.00215 -0.00137 -0.00106 0.01296 -0.01504 186 4ZZ -0.00568 0.00040 0.00185 0.00022 0.00162 187 4XY -0.00159 0.00097 0.00614 -0.00086 0.01045 188 4XZ 0.00159 0.00171 0.00173 0.00042 -0.00008 189 4YZ -0.00006 -0.00254 -0.00573 -0.00179 0.00386 36 37 38 39 40 O O O O O Eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26085 -0.25980 1 1 C 1S 0.00179 -0.01267 0.00173 -0.00578 0.00694 2 2S -0.00484 0.03777 -0.00472 0.01265 -0.01727 3 2PX 0.07244 -0.18038 -0.02048 0.09529 0.04918 4 2PY 0.00183 -0.01920 -0.11545 -0.00691 0.01202 5 2PZ 0.00428 0.06264 0.00590 0.27517 -0.06850 6 3S 0.00638 -0.02806 -0.00024 0.04730 -0.03973 7 3PX 0.02905 -0.04522 -0.01377 0.06491 0.03311 8 3PY 0.02131 -0.05946 -0.03865 -0.01314 0.02900 9 3PZ 0.00880 0.00292 0.00570 0.19575 -0.04658 10 4XX -0.00204 0.00008 0.00634 -0.00072 0.00358 11 4YY 0.00069 -0.00138 -0.00551 0.00107 -0.00006 12 4ZZ 0.00300 -0.00210 0.00189 -0.00050 -0.00257 13 4XY -0.00642 0.01551 -0.00409 0.00591 -0.00463 14 4XZ -0.00350 0.00201 -0.00373 0.00029 0.00189 15 4YZ 0.00006 -0.00572 0.00214 0.01060 0.00562 16 2 C 1S -0.00179 0.01267 0.00174 -0.00578 -0.00694 17 2S 0.00484 -0.03777 -0.00475 0.01265 0.01727 18 2PX -0.07244 0.18040 -0.02033 0.09529 -0.04916 19 2PY 0.00184 -0.01929 0.11544 0.00688 0.01201 20 2PZ -0.00427 -0.06264 0.00587 0.27515 0.06857 21 3S -0.00638 0.02807 -0.00021 0.04730 0.03974 22 3PX -0.02905 0.04523 -0.01374 0.06491 -0.03309 23 3PY 0.02132 -0.05950 0.03860 0.01311 0.02900 24 3PZ -0.00879 -0.00292 0.00570 0.19574 0.04664 25 4XX 0.00204 -0.00008 0.00634 -0.00072 -0.00358 26 4YY -0.00069 0.00138 -0.00550 0.00107 0.00006 27 4ZZ -0.00300 0.00210 0.00189 -0.00050 0.00257 28 4XY -0.00642 0.01550 0.00411 -0.00591 -0.00463 29 4XZ 0.00350 -0.00201 -0.00374 0.00029 -0.00189 30 4YZ 0.00006 -0.00572 -0.00215 -0.01060 0.00561 31 3 C 1S 0.00877 0.00439 -0.00396 0.01334 0.01533 32 2S -0.02334 -0.00117 0.01641 -0.02122 -0.02644 33 2PX -0.00045 -0.16084 -0.03417 0.04818 0.17039 34 2PY 0.01425 -0.01757 -0.18631 0.02435 0.01938 35 2PZ -0.21007 0.16377 0.00899 -0.03260 0.08457 36 3S -0.01692 -0.07340 0.00305 -0.09998 -0.12732 37 3PX -0.01332 -0.06820 -0.01334 0.01818 0.07457 38 3PY -0.01198 0.02450 -0.06807 0.05089 0.04389 39 3PZ -0.08881 0.08512 -0.00739 0.00006 0.06059 40 4XX 0.00437 -0.00288 0.00749 0.01065 0.00127 41 4YY -0.00032 -0.00191 -0.01922 0.00057 0.00013 42 4ZZ -0.00395 0.00538 0.00952 -0.00831 0.00009 43 4XY -0.00075 0.00434 -0.00269 -0.00322 -0.00566 44 4XZ 0.00410 0.00982 0.00142 0.00422 -0.00489 45 4YZ 0.00610 -0.00524 0.00076 -0.00165 -0.00215 46 4 C 1S 0.00703 -0.00506 0.00387 0.01180 0.00291 47 2S -0.01725 0.01446 -0.01362 -0.03046 -0.00863 48 2PX 0.12755 0.17135 0.00481 -0.04035 -0.02539 49 2PY -0.01055 0.00797 0.21497 -0.03980 0.00063 50 2PZ 0.19987 -0.14069 -0.02778 0.06801 -0.04849 51 3S -0.04539 0.02355 0.00544 -0.05170 -0.00429 52 3PX 0.06307 0.08163 0.00020 -0.01309 -0.00011 53 3PY -0.00691 0.00183 0.10933 -0.04211 -0.02023 54 3PZ 0.09364 -0.08956 -0.02402 0.01010 -0.07183 55 4XX 0.00635 -0.00666 0.00502 0.00358 -0.00024 56 4YY -0.00025 0.00005 -0.01087 -0.00133 0.00104 57 4ZZ -0.00367 0.00488 0.00763 -0.00236 -0.00084 58 4XY 0.00824 0.01074 -0.00089 -0.00127 -0.00147 59 4XZ 0.00854 0.01153 0.00070 -0.00511 -0.00620 60 4YZ 0.01198 -0.00828 0.00436 -0.00071 -0.00313 61 5 C 1S -0.00703 0.00505 0.00388 0.01180 -0.00291 62 2S 0.01725 -0.01445 -0.01364 -0.03046 0.00862 63 2PX -0.12756 -0.17136 0.00468 -0.04034 0.02538 64 2PY -0.01057 0.00813 -0.21496 0.03979 0.00064 65 2PZ -0.19987 0.14072 -0.02767 0.06800 0.04851 66 3S 0.04539 -0.02355 0.00542 -0.05170 0.00428 67 3PX -0.06307 -0.08163 0.00014 -0.01309 0.00011 68 3PY -0.00692 0.00191 -0.10932 0.04212 -0.02023 69 3PZ -0.09364 0.08958 -0.02394 0.01008 0.07183 70 4XX -0.00635 0.00665 0.00502 0.00358 0.00024 71 4YY 0.00025 -0.00004 -0.01087 -0.00133 -0.00104 72 4ZZ 0.00367 -0.00489 0.00762 -0.00236 0.00084 73 4XY 0.00824 0.01074 0.00090 0.00127 -0.00147 74 4XZ -0.00854 -0.01153 0.00069 -0.00511 0.00620 75 4YZ 0.01198 -0.00828 -0.00437 0.00071 -0.00313 76 6 C 1S -0.00877 -0.00439 -0.00396 0.01334 -0.01533 77 2S 0.02334 0.00115 0.01641 -0.02122 0.02643 78 2PX 0.00046 0.16088 -0.03405 0.04821 -0.17037 79 2PY 0.01424 -0.01771 0.18630 -0.02435 0.01936 80 2PZ 0.21009 -0.16378 0.00885 -0.03258 -0.08456 81 3S 0.01692 0.07339 0.00312 -0.10002 0.12728 82 3PX 0.01333 0.06822 -0.01329 0.01820 -0.07456 83 3PY -0.01198 0.02445 0.06810 -0.05090 0.04388 84 3PZ 0.08881 -0.08510 -0.00747 0.00007 -0.06057 85 4XX -0.00437 0.00287 0.00750 0.01065 -0.00127 86 4YY 0.00032 0.00192 -0.01922 0.00057 -0.00013 87 4ZZ 0.00395 -0.00538 0.00951 -0.00830 -0.00009 88 4XY -0.00075 0.00434 0.00270 0.00323 -0.00566 89 4XZ -0.00410 -0.00982 0.00142 0.00422 0.00489 90 4YZ 0.00610 -0.00524 -0.00077 0.00166 -0.00215 91 7 H 1S 0.03960 -0.10477 0.04225 -0.01291 0.04068 92 2S 0.04732 -0.14155 0.04974 -0.01764 0.05335 93 8 H 1S -0.03959 0.10473 0.04233 -0.01290 -0.04069 94 2S -0.04731 0.14151 0.04986 -0.01764 -0.05336 95 9 H 1S 0.00172 -0.02134 -0.14920 0.00554 0.00065 96 2S 0.01842 -0.02410 -0.17490 0.00250 0.00890 97 10 H 1S 0.14361 0.05614 0.04544 -0.02051 -0.04548 98 2S 0.14986 0.06459 0.05052 0.00018 -0.04359 99 11 H 1S -0.14361 -0.05619 0.04540 -0.02052 0.04546 100 2S -0.14986 -0.06464 0.05048 0.00018 0.04358 101 12 H 1S -0.00174 0.02147 -0.14918 0.00555 -0.00065 102 2S -0.01843 0.02426 -0.17488 0.00250 -0.00889 103 13 C 1S 0.00000 0.00001 -0.02233 0.00048 0.00000 104 2S 0.00000 -0.00002 0.05750 0.00172 0.00000 105 2PX 0.00000 -0.00002 0.04905 -0.06271 -0.00001 106 2PY -0.09428 0.00002 0.00000 0.00000 0.01147 107 2PZ 0.00000 0.00004 -0.08971 -0.13055 -0.00002 108 3S 0.00000 -0.00003 0.07009 -0.00252 0.00000 109 3PX 0.00000 -0.00001 0.03032 -0.00197 0.00000 110 3PY -0.01053 0.02918 0.00001 0.00000 0.03688 111 3PZ 0.00000 0.00002 -0.03588 0.00033 0.00000 112 4XX 0.00000 0.00000 0.00507 0.01613 0.00000 113 4YY 0.00000 0.00000 -0.00486 0.00859 0.00000 114 4ZZ 0.00000 0.00000 -0.00251 -0.02521 0.00000 115 4XY -0.00438 -0.00418 0.00000 0.00000 0.01292 116 4XZ 0.00000 0.00000 -0.00293 0.00424 0.00000 117 4YZ 0.01364 0.00592 0.00000 0.00000 0.02133 118 14 C 1S -0.00790 0.01031 0.00673 -0.01762 -0.00644 119 2S 0.00802 -0.01940 -0.01632 0.03875 0.02015 120 2PX -0.10020 -0.07883 0.02147 0.02002 0.08361 121 2PY 0.02267 0.03576 -0.26252 -0.01042 0.00953 122 2PZ -0.09388 0.00897 0.00474 -0.01972 0.13898 123 3S 0.07785 -0.06466 -0.03605 0.08378 0.00828 124 3PX -0.05500 -0.02741 0.02036 0.03135 -0.00535 125 3PY 0.05956 0.03234 -0.10925 -0.01608 0.00298 126 3PZ -0.02165 -0.02941 0.01300 0.01550 0.04355 127 4XX 0.00017 0.01276 0.00758 -0.01373 0.01476 128 4YY -0.00446 -0.00267 -0.01559 0.00321 -0.00249 129 4ZZ 0.00599 -0.00754 0.00990 0.00961 -0.01351 130 4XY 0.00134 0.00164 0.00043 -0.00197 -0.00604 131 4XZ 0.00171 -0.00673 -0.00027 -0.00529 0.00994 132 4YZ 0.00853 0.00051 0.00463 -0.00020 -0.00653 133 15 C 1S 0.00790 -0.01032 0.00672 -0.01762 0.00643 134 2S -0.00802 0.01941 -0.01631 0.03875 -0.02014 135 2PX 0.10020 0.07880 0.02153 0.02003 -0.08361 136 2PY 0.02266 0.03554 0.26255 0.01042 0.00951 137 2PZ 0.09389 -0.00898 0.00474 -0.01969 -0.13899 138 3S -0.07785 0.06470 -0.03599 0.08378 -0.00826 139 3PX 0.05500 0.02739 0.02037 0.03133 0.00537 140 3PY 0.05956 0.03224 0.10927 0.01608 0.00298 141 3PZ 0.02166 0.02941 0.01304 0.01551 -0.04355 142 4XX -0.00017 -0.01277 0.00757 -0.01373 -0.01476 143 4YY 0.00446 0.00268 -0.01559 0.00321 0.00249 144 4ZZ -0.00599 0.00753 0.00991 0.00961 0.01351 145 4XY 0.00134 0.00164 -0.00043 0.00197 -0.00604 146 4XZ -0.00171 0.00673 -0.00027 -0.00529 -0.00995 147 4YZ 0.00853 0.00052 -0.00463 0.00020 -0.00654 148 16 H 1S 0.00000 0.00001 -0.02897 -0.12987 -0.00002 149 2S 0.00000 0.00001 -0.04657 -0.18280 -0.00003 150 17 H 1S 0.07082 -0.03452 0.07108 0.04663 -0.11094 151 2S 0.07774 -0.04270 0.08062 0.03960 -0.13080 152 18 H 1S -0.07082 0.03446 0.07113 0.04661 0.11094 153 2S -0.07774 0.04264 0.08067 0.03956 0.13080 154 19 H 1S 0.00000 0.00000 0.01660 0.09057 0.00001 155 2S 0.00000 0.00000 0.00556 0.11754 0.00001 156 20 H 1S -0.02276 -0.14910 0.03991 0.02817 0.01323 157 2S -0.00048 -0.14905 0.03529 0.06517 0.07445 158 21 H 1S 0.02277 0.14907 0.04004 0.02817 -0.01322 159 2S 0.00048 0.14902 0.03541 0.06517 -0.07443 160 22 O 1S 0.01907 0.00171 0.01992 0.00489 -0.00452 161 2S -0.03420 -0.00277 -0.03702 -0.01049 0.01216 162 2PX -0.05297 0.05445 0.07785 0.09524 -0.18667 163 2PY 0.20612 0.14208 0.12501 -0.01947 0.09056 164 2PZ -0.11344 -0.09705 -0.00078 0.25211 -0.31646 165 3S -0.10123 0.01617 -0.10116 -0.02017 0.01797 166 3PX -0.04449 0.03987 0.05698 0.06782 -0.15273 167 3PY 0.13407 0.10324 0.08653 -0.01363 0.06974 168 3PZ -0.07691 -0.06388 -0.00425 0.18880 -0.23323 169 4XX -0.00179 -0.00231 0.00401 0.00648 -0.00069 170 4YY 0.01105 0.00582 0.00767 -0.00110 0.00560 171 4ZZ 0.00350 -0.00197 0.00110 -0.00214 -0.00488 172 4XY 0.00084 0.00476 -0.00126 0.00181 -0.00544 173 4XZ -0.00310 -0.00074 0.00055 0.00349 -0.00208 174 4YZ -0.00378 -0.00331 0.00314 0.00830 -0.01063 175 23 O 1S -0.01907 -0.00173 0.01991 0.00489 0.00452 176 2S 0.03420 0.00280 -0.03701 -0.01049 -0.01216 177 2PX 0.05296 -0.05451 0.07782 0.09518 0.18668 178 2PY 0.20612 0.14219 -0.12488 0.01945 0.09057 179 2PZ 0.11345 0.09707 -0.00070 0.25202 0.31653 180 3S 0.10124 -0.01609 -0.10118 -0.02018 -0.01797 181 3PX 0.04448 -0.03992 0.05695 0.06777 0.15274 182 3PY 0.13407 0.10331 -0.08644 0.01362 0.06975 183 3PZ 0.07693 0.06390 -0.00420 0.18874 0.23328 184 4XX 0.00179 0.00231 0.00401 0.00648 0.00069 185 4YY -0.01105 -0.00583 0.00767 -0.00110 -0.00560 186 4ZZ -0.00350 0.00197 0.00110 -0.00214 0.00487 187 4XY 0.00085 0.00476 0.00126 -0.00181 -0.00544 188 4XZ 0.00310 0.00074 0.00055 0.00349 0.00208 189 4YZ -0.00378 -0.00331 -0.00314 -0.00829 -0.01063 41 42 43 44 45 O V V V V Eigenvalues -- -0.23698 0.01185 0.07737 0.09612 0.10960 1 1 C 1S -0.00451 0.00098 -0.01055 0.02067 0.04336 2 2S 0.00673 -0.00517 0.03276 -0.05969 -0.06847 3 2PX -0.13949 -0.17284 0.06797 0.03589 -0.08537 4 2PY -0.00949 0.00362 -0.02725 0.01816 0.09807 5 2PZ -0.21363 -0.35869 -0.00760 -0.02650 0.07659 6 3S 0.06261 0.01562 0.12549 -0.13245 -0.71127 7 3PX -0.11342 -0.25761 0.12893 0.01254 -0.22473 8 3PY -0.01861 0.00229 -0.01945 0.07841 0.26887 9 3PZ -0.15613 -0.49163 -0.03702 -0.02095 0.13424 10 4XX -0.00313 -0.00061 0.00324 0.00299 0.00841 11 4YY 0.00062 -0.00051 0.00156 -0.00594 -0.00179 12 4ZZ 0.00261 0.00111 -0.00084 0.00448 -0.00143 13 4XY -0.00483 0.01001 0.00849 0.00061 -0.01372 14 4XZ -0.00181 -0.00063 0.00128 0.00082 -0.00114 15 4YZ -0.01075 0.02081 -0.00372 -0.00051 0.00746 16 2 C 1S -0.00451 -0.00098 -0.01055 0.02067 0.04336 17 2S 0.00673 0.00517 0.03276 -0.05969 -0.06847 18 2PX -0.13950 0.17284 0.06797 0.03588 -0.08536 19 2PY 0.00952 0.00358 0.02725 -0.01816 -0.09808 20 2PZ -0.21363 0.35869 -0.00759 -0.02652 0.07658 21 3S 0.06262 -0.01562 0.12549 -0.13244 -0.71127 22 3PX -0.11343 0.25761 0.12894 0.01253 -0.22470 23 3PY 0.01863 0.00224 0.01945 -0.07840 -0.26891 24 3PZ -0.15613 0.49163 -0.03701 -0.02098 0.13421 25 4XX -0.00313 0.00061 0.00324 0.00299 0.00840 26 4YY 0.00062 0.00051 0.00155 -0.00594 -0.00179 27 4ZZ 0.00261 -0.00110 -0.00084 0.00448 -0.00143 28 4XY 0.00483 0.01001 -0.00848 -0.00061 0.01372 29 4XZ -0.00181 0.00063 0.00128 0.00082 -0.00114 30 4YZ 0.01075 0.02081 0.00373 0.00051 -0.00746 31 3 C 1S 0.01342 0.00006 -0.03284 0.00596 0.03241 32 2S -0.01970 -0.00310 0.05782 -0.00900 -0.04823 33 2PX 0.09188 0.00060 0.02349 0.03096 -0.00043 34 2PY 0.02397 -0.00070 0.09005 0.00807 -0.11045 35 2PZ 0.07800 -0.01692 -0.00401 -0.01243 0.01662 36 3S -0.12269 0.04236 0.40919 -0.07971 -0.48380 37 3PX 0.03106 0.04858 0.03928 0.03704 0.08490 38 3PY 0.06208 -0.02367 0.23476 0.06619 -0.34654 39 3PZ 0.06380 0.07920 -0.00720 0.03853 -0.00950 40 4XX -0.00602 0.01921 -0.00135 -0.00751 -0.00977 41 4YY 0.00078 -0.00050 -0.01205 0.00050 0.01434 42 4ZZ 0.00791 -0.01841 0.00860 0.00774 0.00069 43 4XY -0.00190 -0.00116 -0.00234 -0.00464 -0.00413 44 4XZ -0.00910 0.01445 0.00388 0.01136 0.00299 45 4YZ -0.00107 -0.00093 0.00299 0.00046 0.00593 46 4 C 1S -0.01621 0.02890 -0.05259 0.01306 -0.01933 47 2S 0.03179 -0.04433 0.08360 -0.01044 0.02897 48 2PX 0.01735 -0.02430 0.00294 0.16644 -0.01607 49 2PY 0.00073 -0.04563 0.05056 -0.02962 0.02392 50 2PZ -0.07443 0.08295 0.07107 -0.08477 0.04769 51 3S 0.08077 -0.30956 0.65879 -0.27820 0.34321 52 3PX 0.00155 -0.01180 0.05167 0.38943 -0.02749 53 3PY 0.00766 -0.07543 0.15942 -0.09964 0.18843 54 3PZ -0.06184 0.08856 0.18808 -0.14542 0.12836 55 4XX -0.00356 0.00625 -0.00918 0.00511 -0.00739 56 4YY 0.00212 0.00023 0.00320 0.00132 0.00408 57 4ZZ -0.00116 0.00019 -0.00388 -0.00452 0.00257 58 4XY 0.00053 -0.00129 -0.00308 -0.00761 -0.00438 59 4XZ 0.00060 -0.00530 -0.00728 -0.01155 -0.00598 60 4YZ -0.00061 0.00403 -0.00840 0.00083 0.00576 61 5 C 1S -0.01621 -0.02890 -0.05259 0.01305 -0.01933 62 2S 0.03179 0.04433 0.08360 -0.01044 0.02896 63 2PX 0.01736 0.02431 0.00295 0.16643 -0.01605 64 2PY -0.00072 -0.04562 -0.05057 0.02964 -0.02392 65 2PZ -0.07443 -0.08296 0.07106 -0.08476 0.04768 66 3S 0.08077 0.30956 0.65877 -0.27814 0.34317 67 3PX 0.00156 0.01181 0.05169 0.38938 -0.02745 68 3PY -0.00765 -0.07541 -0.15944 0.09968 -0.18845 69 3PZ -0.06185 -0.08858 0.18805 -0.14541 0.12832 70 4XX -0.00356 -0.00625 -0.00918 0.00511 -0.00739 71 4YY 0.00212 -0.00023 0.00320 0.00132 0.00408 72 4ZZ -0.00116 -0.00019 -0.00388 -0.00452 0.00257 73 4XY -0.00053 -0.00129 0.00308 0.00762 0.00438 74 4XZ 0.00060 0.00530 -0.00728 -0.01155 -0.00598 75 4YZ 0.00061 0.00403 0.00840 -0.00084 -0.00576 76 6 C 1S 0.01342 -0.00006 -0.03283 0.00596 0.03241 77 2S -0.01970 0.00310 0.05782 -0.00900 -0.04823 78 2PX 0.09188 -0.00060 0.02349 0.03096 -0.00043 79 2PY -0.02398 -0.00071 -0.09005 -0.00807 0.11045 80 2PZ 0.07800 0.01692 -0.00402 -0.01244 0.01664 81 3S -0.12269 -0.04237 0.40919 -0.07970 -0.48384 82 3PX 0.03106 -0.04859 0.03929 0.03706 0.08488 83 3PY -0.06209 -0.02367 -0.23476 -0.06621 0.34656 84 3PZ 0.06379 -0.07921 -0.00723 0.03850 -0.00945 85 4XX -0.00603 -0.01921 -0.00135 -0.00751 -0.00977 86 4YY 0.00078 0.00050 -0.01205 0.00050 0.01434 87 4ZZ 0.00791 0.01841 0.00860 0.00774 0.00069 88 4XY 0.00190 -0.00116 0.00234 0.00464 0.00413 89 4XZ -0.00910 -0.01445 0.00388 0.01136 0.00299 90 4YZ 0.00107 -0.00093 -0.00299 -0.00046 -0.00593 91 7 H 1S -0.01104 -0.00008 -0.01473 0.00746 0.06168 92 2S -0.01581 0.00848 -0.29404 0.10532 0.90361 93 8 H 1S -0.01104 0.00008 -0.01473 0.00746 0.06169 94 2S -0.01582 -0.00848 -0.29404 0.10532 0.90361 95 9 H 1S 0.00603 -0.00241 -0.04162 0.00543 0.05285 96 2S 0.00300 0.00267 -0.56682 -0.01127 0.68508 97 10 H 1S -0.00869 -0.00630 -0.04738 -0.03950 -0.02636 98 2S -0.02878 0.09208 -0.58321 -0.25407 -0.25390 99 11 H 1S -0.00869 0.00630 -0.04738 -0.03950 -0.02636 100 2S -0.02877 -0.09207 -0.58319 -0.25407 -0.25388 101 12 H 1S 0.00603 0.00241 -0.04162 0.00543 0.05285 102 2S 0.00300 -0.00267 -0.56682 -0.01128 0.68510 103 13 C 1S 0.00196 0.00000 -0.03335 0.05223 -0.04325 104 2S -0.00689 0.00000 0.07269 -0.07050 0.09119 105 2PX -0.09046 0.00000 -0.06183 0.02239 -0.04715 106 2PY 0.00000 0.06704 0.00000 0.00001 -0.00001 107 2PZ -0.07802 0.00000 0.10657 -0.18347 0.08874 108 3S -0.00030 -0.00001 0.40619 -0.78507 0.57705 109 3PX -0.00997 0.00000 -0.19743 0.02798 -0.16500 110 3PY 0.00000 0.11410 0.00000 0.00002 -0.00001 111 3PZ 0.04032 -0.00001 0.26680 -0.39534 0.22748 112 4XX 0.02021 0.00000 -0.00944 0.00674 -0.00060 113 4YY 0.00287 0.00000 -0.00065 -0.00349 -0.00641 114 4ZZ -0.02415 0.00000 -0.00117 0.00703 -0.00019 115 4XY 0.00000 -0.00494 0.00000 0.00000 0.00000 116 4XZ 0.00365 0.00000 -0.00760 0.00267 -0.00685 117 4YZ 0.00000 -0.00016 0.00000 0.00000 0.00000 118 14 C 1S 0.01147 0.03245 -0.03186 -0.01198 0.00633 119 2S -0.02867 -0.05980 0.06336 0.00684 -0.01744 120 2PX -0.09619 -0.03798 0.03228 0.11834 0.07114 121 2PY 0.04356 0.06458 -0.03556 -0.02559 -0.00333 122 2PZ -0.07272 -0.05698 -0.10804 -0.12276 -0.07315 123 3S -0.04687 -0.28405 0.38400 0.27386 0.03188 124 3PX 0.01405 0.01465 0.08664 0.23488 0.14713 125 3PY 0.04277 0.10413 -0.08280 -0.08271 -0.06327 126 3PZ -0.02285 -0.03776 -0.27428 -0.27510 -0.11742 127 4XX -0.00811 0.00676 0.00197 0.00910 0.00899 128 4YY -0.00048 -0.00159 0.00145 -0.00286 -0.00253 129 4ZZ 0.00992 0.00146 -0.01057 -0.01071 -0.00700 130 4XY 0.00014 0.00204 -0.00354 0.00562 0.01417 131 4XZ -0.01225 -0.00612 -0.00337 -0.01066 -0.00537 132 4YZ -0.00309 0.00196 -0.01058 -0.01042 -0.00319 133 15 C 1S 0.01147 -0.03245 -0.03186 -0.01198 0.00633 134 2S -0.02868 0.05980 0.06336 0.00684 -0.01744 135 2PX -0.09619 0.03798 0.03228 0.11834 0.07114 136 2PY -0.04356 0.06458 0.03557 0.02561 0.00334 137 2PZ -0.07272 0.05699 -0.10803 -0.12275 -0.07315 138 3S -0.04688 0.28404 0.38400 0.27384 0.03192 139 3PX 0.01405 -0.01465 0.08666 0.23490 0.14713 140 3PY -0.04277 0.10412 0.08283 0.08276 0.06327 141 3PZ -0.02285 0.03776 -0.27426 -0.27508 -0.11743 142 4XX -0.00810 -0.00676 0.00197 0.00910 0.00899 143 4YY -0.00048 0.00159 0.00145 -0.00286 -0.00253 144 4ZZ 0.00992 -0.00145 -0.01057 -0.01070 -0.00700 145 4XY -0.00014 0.00204 0.00354 -0.00562 -0.01417 146 4XZ -0.01225 0.00612 -0.00337 -0.01066 -0.00537 147 4YZ 0.00309 0.00196 0.01059 0.01042 0.00319 148 16 H 1S -0.11331 0.00000 -0.01437 0.04092 -0.01433 149 2S -0.19063 0.00001 -0.42280 0.82977 -0.49735 150 17 H 1S 0.03786 0.00724 -0.04811 -0.05081 -0.01703 151 2S 0.07420 0.13530 -0.62280 -0.51510 -0.17357 152 18 H 1S 0.03785 -0.00724 -0.04811 -0.05082 -0.01704 153 2S 0.07420 -0.13530 -0.62280 -0.51511 -0.17360 154 19 H 1S 0.10830 0.00000 -0.03059 0.04449 -0.00937 155 2S 0.14883 0.00000 -0.33995 0.27673 -0.36786 156 20 H 1S -0.02082 0.03970 -0.00425 0.06003 0.00674 157 2S -0.02315 0.14458 -0.35374 0.72283 -0.20682 158 21 H 1S -0.02083 -0.03970 -0.00425 0.06003 0.00674 159 2S -0.02316 -0.14457 -0.35373 0.72279 -0.20679 160 22 O 1S -0.00191 -0.01823 -0.01409 -0.01872 -0.01745 161 2S -0.00329 0.02712 0.03199 0.02255 0.04177 162 2PX 0.16948 0.04910 0.03042 0.10134 0.09456 163 2PY -0.02482 0.01393 0.02442 0.04811 0.03510 164 2PZ 0.24185 0.01904 0.00729 -0.01638 -0.04141 165 3S 0.04896 0.19254 0.14448 0.23319 0.15776 166 3PX 0.13555 0.05987 0.05099 0.13212 0.13383 167 3PY -0.01024 0.03128 0.08576 0.07974 0.06308 168 3PZ 0.17978 0.01601 0.00280 0.01420 -0.06590 169 4XX 0.00222 -0.00929 0.00223 -0.00950 -0.00282 170 4YY -0.00443 -0.00383 0.00207 -0.00352 0.00408 171 4ZZ -0.00431 -0.00493 -0.00334 -0.00904 -0.00304 172 4XY 0.00566 0.00278 -0.00100 -0.00164 -0.00120 173 4XZ 0.00231 0.00094 -0.00922 0.00286 -0.00537 174 4YZ 0.00675 0.00028 0.00012 -0.00437 0.00209 175 23 O 1S -0.00190 0.01823 -0.01409 -0.01872 -0.01745 176 2S -0.00329 -0.02712 0.03199 0.02255 0.04177 177 2PX 0.16947 -0.04910 0.03041 0.10134 0.09456 178 2PY 0.02483 0.01393 -0.02442 -0.04809 -0.03510 179 2PZ 0.24185 -0.01904 0.00729 -0.01638 -0.04141 180 3S 0.04895 -0.19254 0.14446 0.23318 0.15777 181 3PX 0.13555 -0.05987 0.05098 0.13213 0.13384 182 3PY 0.01024 0.03128 -0.08575 -0.07973 -0.06308 183 3PZ 0.17978 -0.01601 0.00279 0.01420 -0.06590 184 4XX 0.00222 0.00929 0.00223 -0.00950 -0.00282 185 4YY -0.00443 0.00383 0.00207 -0.00352 0.00408 186 4ZZ -0.00431 0.00493 -0.00334 -0.00904 -0.00304 187 4XY -0.00566 0.00278 0.00100 0.00164 0.00120 188 4XZ 0.00231 -0.00094 -0.00922 0.00286 -0.00537 189 4YZ -0.00675 0.00028 -0.00011 0.00437 -0.00209 46 47 48 49 50 V V V V V Eigenvalues -- 0.12284 0.13058 0.13835 0.14128 0.15485 1 1 C 1S 0.02902 -0.00997 -0.00211 0.02143 0.02794 2 2S -0.06058 -0.02225 -0.02712 -0.03431 -0.01353 3 2PX 0.05500 0.05361 0.10905 -0.08801 -0.05576 4 2PY 0.04726 -0.02156 -0.01045 0.05594 0.07443 5 2PZ 0.08312 -0.01256 0.02363 0.00388 0.03855 6 3S -0.31608 0.30644 0.16187 -0.54499 -0.64938 7 3PX -0.03823 0.07475 0.12832 -0.31963 -0.07925 8 3PY 0.10967 -0.11077 -0.05440 -0.07334 0.30334 9 3PZ 0.18472 0.02139 -0.05060 0.08560 0.05363 10 4XX 0.00441 0.00005 -0.00147 0.00055 0.00900 11 4YY -0.00094 -0.00304 -0.00355 -0.00714 0.00165 12 4ZZ -0.00162 -0.00510 -0.00073 0.00248 -0.00334 13 4XY -0.00359 0.00418 0.00804 0.00156 -0.00160 14 4XZ 0.00241 0.01152 0.00553 -0.00054 -0.00414 15 4YZ -0.00379 -0.00331 -0.00077 0.00095 0.00058 16 2 C 1S -0.02902 -0.00996 -0.00211 -0.02143 0.02794 17 2S 0.06058 -0.02225 -0.02712 0.03431 -0.01353 18 2PX -0.05500 0.05360 0.10904 0.08803 -0.05575 19 2PY 0.04726 0.02156 0.01045 0.05595 -0.07443 20 2PZ -0.08311 -0.01256 0.02363 -0.00389 0.03854 21 3S 0.31603 0.30643 0.16184 0.54507 -0.64931 22 3PX 0.03823 0.07474 0.12832 0.31966 -0.07920 23 3PY 0.10968 0.11076 0.05441 -0.07328 -0.30335 24 3PZ -0.18470 0.02141 -0.05059 -0.08563 0.05358 25 4XX -0.00441 0.00005 -0.00147 -0.00055 0.00900 26 4YY 0.00094 -0.00304 -0.00355 0.00714 0.00165 27 4ZZ 0.00162 -0.00510 -0.00073 -0.00248 -0.00334 28 4XY -0.00360 -0.00418 -0.00804 0.00156 0.00160 29 4XZ -0.00241 0.01151 0.00553 0.00054 -0.00414 30 4YZ -0.00379 0.00332 0.00077 0.00095 -0.00058 31 3 C 1S -0.00121 0.03933 0.02719 -0.03306 -0.06508 32 2S -0.01802 -0.03868 -0.02425 0.03287 0.06884 33 2PX 0.00851 0.03615 0.08596 -0.00005 -0.03418 34 2PY 0.05363 0.02709 0.01793 0.23616 0.02213 35 2PZ 0.02692 -0.04678 0.00687 -0.01077 0.01300 36 3S 0.22571 -0.66730 -0.48188 0.76602 1.07219 37 3PX -0.13094 0.16740 0.22325 -0.00373 -0.03596 38 3PY 0.05153 0.13810 0.09702 0.73495 0.06581 39 3PZ 0.03609 -0.01780 -0.08890 -0.01335 0.03614 40 4XX 0.00783 -0.00357 -0.00200 -0.00240 -0.00863 41 4YY -0.00612 0.00046 0.00122 -0.00470 0.00080 42 4ZZ -0.00194 0.01074 0.00638 0.00084 -0.00555 43 4XY -0.00738 0.00787 0.00900 -0.00209 -0.00225 44 4XZ -0.00430 -0.00292 0.00581 0.00190 -0.00299 45 4YZ -0.00176 0.00040 0.00295 0.00099 0.00363 46 4 C 1S 0.00984 0.00253 -0.04074 -0.03368 0.00693 47 2S -0.00415 -0.00288 0.03457 0.01089 -0.00158 48 2PX 0.03798 -0.17968 0.05703 -0.00308 -0.05301 49 2PY 0.01031 -0.02022 0.06468 0.08163 0.01171 50 2PZ -0.01290 -0.14067 0.05513 0.06900 0.07301 51 3S -0.18379 -0.13077 0.75303 0.75718 -0.11582 52 3PX 0.18670 -0.47473 0.12856 -0.00865 -0.22031 53 3PY -0.00761 -0.04755 0.22236 -0.08091 -0.06505 54 3PZ -0.00245 -0.40793 0.04430 0.18264 0.26712 55 4XX 0.00122 0.00700 -0.00226 -0.00422 -0.00386 56 4YY 0.00314 0.00289 -0.00127 0.00262 -0.00284 57 4ZZ -0.00157 -0.00845 -0.00613 -0.00836 0.00810 58 4XY 0.00112 0.00951 0.00307 -0.00021 0.00494 59 4XZ 0.00259 0.00322 -0.00359 -0.00134 0.00573 60 4YZ -0.00184 0.00660 -0.00014 -0.00046 -0.00726 61 5 C 1S -0.00985 0.00253 -0.04075 0.03368 0.00693 62 2S 0.00415 -0.00288 0.03457 -0.01090 -0.00157 63 2PX -0.03799 -0.17968 0.05703 0.00309 -0.05302 64 2PY 0.01030 0.02022 -0.06469 0.08164 -0.01172 65 2PZ 0.01290 -0.14067 0.05513 -0.06900 0.07301 66 3S 0.18386 -0.13078 0.75314 -0.75718 -0.11581 67 3PX -0.18673 -0.47473 0.12857 0.00869 -0.22032 68 3PY -0.00765 0.04755 -0.22236 -0.08088 0.06500 69 3PZ 0.00244 -0.40791 0.04428 -0.18269 0.26713 70 4XX -0.00122 0.00700 -0.00226 0.00422 -0.00386 71 4YY -0.00314 0.00289 -0.00127 -0.00262 -0.00284 72 4ZZ 0.00157 -0.00845 -0.00613 0.00835 0.00811 73 4XY 0.00112 -0.00951 -0.00307 -0.00021 -0.00494 74 4XZ -0.00259 0.00322 -0.00359 0.00134 0.00573 75 4YZ -0.00184 -0.00660 0.00014 -0.00046 0.00726 76 6 C 1S 0.00121 0.03933 0.02719 0.03307 -0.06508 77 2S 0.01803 -0.03868 -0.02425 -0.03288 0.06883 78 2PX -0.00852 0.03615 0.08596 0.00005 -0.03418 79 2PY 0.05364 -0.02709 -0.01794 0.23616 -0.02211 80 2PZ -0.02693 -0.04678 0.00686 0.01080 0.01300 81 3S -0.22567 -0.66728 -0.48189 -0.76611 1.07211 82 3PX 0.13093 0.16740 0.22325 0.00372 -0.03595 83 3PY 0.05155 -0.13809 -0.09702 0.73494 -0.06574 84 3PZ -0.03615 -0.01783 -0.08893 0.01344 0.03611 85 4XX -0.00783 -0.00357 -0.00199 0.00240 -0.00863 86 4YY 0.00612 0.00046 0.00121 0.00470 0.00080 87 4ZZ 0.00194 0.01074 0.00638 -0.00084 -0.00555 88 4XY -0.00738 -0.00787 -0.00900 -0.00209 0.00225 89 4XZ 0.00430 -0.00292 0.00581 -0.00190 -0.00299 90 4YZ -0.00176 -0.00040 -0.00295 0.00099 -0.00363 91 7 H 1S 0.01648 -0.03811 -0.03362 -0.00016 0.03439 92 2S 0.34412 -0.31233 -0.31135 0.52960 0.62459 93 8 H 1S -0.01648 -0.03811 -0.03362 0.00016 0.03439 94 2S -0.34409 -0.31231 -0.31134 -0.52971 0.62453 95 9 H 1S -0.03007 0.00603 0.00836 -0.03272 -0.00093 96 2S -0.22127 0.10679 0.07884 -1.17541 -0.47697 97 10 H 1S 0.00964 0.04835 -0.02420 -0.01330 0.02093 98 2S -0.05851 0.89609 -0.59738 -0.40673 0.11734 99 11 H 1S -0.00963 0.04835 -0.02420 0.01330 0.02093 100 2S 0.05852 0.89607 -0.59744 0.40672 0.11735 101 12 H 1S 0.03007 0.00602 0.00835 0.03272 -0.00093 102 2S 0.22127 0.10677 0.07880 1.17543 -0.47685 103 13 C 1S 0.00000 -0.01327 0.02587 0.00000 0.07149 104 2S -0.00001 0.01586 -0.03834 0.00000 -0.11115 105 2PX -0.00001 0.06062 0.13881 0.00000 0.27117 106 2PY 0.40524 0.00000 -0.00001 -0.08501 -0.00001 107 2PZ 0.00001 0.04271 0.06413 0.00000 0.09157 108 3S -0.00002 0.17196 -0.39688 0.00003 -1.12998 109 3PX -0.00001 0.27810 0.38432 0.00000 0.68437 110 3PY 0.95183 0.00000 0.00000 -0.28907 -0.00003 111 3PZ 0.00002 0.14706 0.10824 -0.00001 0.22130 112 4XX 0.00000 0.00858 0.01282 0.00000 0.00675 113 4YY 0.00000 -0.01345 -0.01010 0.00000 0.00273 114 4ZZ 0.00000 0.00119 0.00604 0.00000 0.00504 115 4XY -0.02422 0.00000 0.00000 0.00271 0.00000 116 4XZ 0.00000 0.00302 -0.00146 0.00000 0.00230 117 4YZ 0.01710 0.00000 0.00000 -0.00479 0.00000 118 14 C 1S 0.00604 -0.00173 0.03448 0.00715 0.01677 119 2S -0.03558 -0.03084 -0.06333 0.00767 -0.02974 120 2PX 0.18552 0.13445 0.19427 -0.02850 -0.02482 121 2PY 0.15321 -0.01781 0.06620 0.06422 -0.00209 122 2PZ -0.06738 -0.13464 0.13033 0.07877 -0.09677 123 3S 0.13180 0.31484 -0.47729 -0.31550 -0.17560 124 3PX 0.31729 0.41097 0.42758 -0.06966 -0.17294 125 3PY 0.31403 -0.08474 0.18316 -0.06093 0.06656 126 3PZ 0.02797 -0.23048 0.36687 0.24409 -0.21492 127 4XX 0.00644 0.00590 0.00783 0.00573 0.00478 128 4YY -0.01314 -0.00692 -0.00306 -0.00494 -0.00631 129 4ZZ 0.00620 -0.00330 -0.00087 0.00245 0.00533 130 4XY -0.00767 0.00964 0.01327 0.00376 -0.00226 131 4XZ -0.00340 -0.01116 -0.01573 0.00268 0.00405 132 4YZ 0.00299 -0.00317 0.00804 -0.00018 -0.00683 133 15 C 1S -0.00603 -0.00173 0.03448 -0.00715 0.01677 134 2S 0.03557 -0.03084 -0.06333 -0.00767 -0.02974 135 2PX -0.18553 0.13445 0.19427 0.02851 -0.02481 136 2PY 0.15319 0.01782 -0.06622 0.06423 0.00208 137 2PZ 0.06738 -0.13464 0.13033 -0.07875 -0.09679 138 3S -0.13189 0.31488 -0.47725 0.31552 -0.17553 139 3PX -0.31732 0.41099 0.42755 0.06971 -0.17289 140 3PY 0.31399 0.08476 -0.18322 -0.06091 -0.06659 141 3PZ -0.02795 -0.23045 0.36688 -0.24406 -0.21499 142 4XX -0.00644 0.00590 0.00784 -0.00573 0.00478 143 4YY 0.01314 -0.00692 -0.00306 0.00494 -0.00631 144 4ZZ -0.00620 -0.00330 -0.00087 -0.00245 0.00533 145 4XY -0.00767 -0.00964 -0.01327 0.00376 0.00226 146 4XZ 0.00340 -0.01116 -0.01573 -0.00268 0.00405 147 4YZ 0.00299 0.00317 -0.00804 -0.00018 0.00682 148 16 H 1S 0.00000 0.00227 0.02827 0.00000 0.02121 149 2S -0.00001 -0.30269 -0.00470 0.00001 0.09876 150 17 H 1S 0.03643 -0.03569 0.01901 0.00102 0.00055 151 2S 0.20997 -0.46021 0.78127 0.36855 -0.17018 152 18 H 1S -0.03643 -0.03569 0.01901 -0.00102 0.00055 153 2S -0.20992 -0.46024 0.78127 -0.36852 -0.17023 154 19 H 1S 0.00000 0.04446 0.05246 0.00000 0.05708 155 2S 0.00002 0.30786 0.74653 -0.00003 1.51094 156 20 H 1S -0.00433 -0.01663 0.00269 -0.00771 -0.04446 157 2S 0.18749 -0.28736 -0.22173 -0.37520 -0.39123 158 21 H 1S 0.00433 -0.01663 0.00269 0.00772 -0.04446 159 2S -0.18755 -0.28735 -0.22178 0.37527 -0.39122 160 22 O 1S -0.07438 -0.02147 -0.02641 0.02013 -0.00842 161 2S 0.11020 0.03770 0.03986 -0.03423 0.00982 162 2PX -0.03507 0.10046 0.08680 0.01859 0.00098 163 2PY 0.09544 0.00678 0.02010 -0.01261 0.00481 164 2PZ 0.09058 -0.09512 -0.10704 -0.04812 0.02259 165 3S 0.84274 0.22417 0.29426 -0.23636 0.08914 166 3PX -0.07628 0.16033 0.12150 0.02470 -0.05945 167 3PY 0.21399 0.03664 0.02688 -0.06633 0.01512 168 3PZ 0.13979 -0.14236 -0.19469 -0.07858 0.01672 169 4XX -0.03482 -0.00539 -0.01016 0.00271 -0.00871 170 4YY -0.01254 -0.00225 -0.00524 0.00308 -0.00489 171 4ZZ -0.02684 -0.00645 -0.01271 0.00715 -0.00019 172 4XY 0.00389 0.00164 0.00655 0.00258 0.00410 173 4XZ 0.01077 0.00079 0.00568 0.00063 0.00517 174 4YZ 0.00185 0.00184 0.00460 -0.00372 0.00115 175 23 O 1S 0.07438 -0.02147 -0.02641 -0.02013 -0.00843 176 2S -0.11020 0.03770 0.03987 0.03423 0.00983 177 2PX 0.03507 0.10046 0.08680 -0.01858 0.00097 178 2PY 0.09543 -0.00677 -0.02009 -0.01261 -0.00482 179 2PZ -0.09059 -0.09512 -0.10704 0.04811 0.02260 180 3S -0.84272 0.22418 0.29427 0.23636 0.08921 181 3PX 0.07627 0.16033 0.12150 -0.02470 -0.05946 182 3PY 0.21398 -0.03663 -0.02688 -0.06633 -0.01514 183 3PZ -0.13980 -0.14235 -0.19468 0.07857 0.01673 184 4XX 0.03482 -0.00539 -0.01016 -0.00271 -0.00871 185 4YY 0.01254 -0.00225 -0.00524 -0.00308 -0.00489 186 4ZZ 0.02683 -0.00645 -0.01271 -0.00715 -0.00019 187 4XY 0.00389 -0.00164 -0.00655 0.00258 -0.00410 188 4XZ -0.01077 0.00079 0.00568 -0.00063 0.00517 189 4YZ 0.00185 -0.00184 -0.00460 -0.00372 -0.00115 51 52 53 54 55 V V V V V Eigenvalues -- 0.17105 0.17106 0.17181 0.19815 0.20077 1 1 C 1S 0.06863 0.02715 0.04351 0.00012 0.04623 2 2S -0.11201 -0.06274 -0.07365 0.01238 -0.10690 3 2PX -0.06199 0.05360 -0.01737 0.00535 -0.07301 4 2PY 0.06902 0.04007 0.03041 -0.01708 0.02442 5 2PZ -0.02578 0.00228 0.08424 -0.03960 0.01308 6 3S -0.80145 -0.39784 -0.54126 -0.00577 -0.30152 7 3PX -0.43065 0.09786 -0.29891 0.02993 -0.50498 8 3PY 0.31444 0.21818 0.23841 -0.02475 0.43130 9 3PZ 0.14429 -0.07131 0.22911 -0.15799 0.20503 10 4XX 0.00450 0.00664 -0.00096 -0.00196 -0.00250 11 4YY 0.00983 -0.00641 0.00832 -0.00013 0.01168 12 4ZZ 0.00167 -0.00188 0.00084 0.00479 -0.00209 13 4XY 0.00497 0.00527 0.00179 -0.00512 0.00638 14 4XZ -0.00159 -0.00047 -0.00290 -0.00677 -0.00071 15 4YZ 0.00001 -0.00639 -0.00359 -0.01226 -0.00240 16 2 C 1S -0.06988 0.02371 -0.04355 0.00012 -0.04623 17 2S 0.11493 -0.05709 0.07373 0.01238 0.10690 18 2PX 0.05928 0.05659 0.01731 0.00535 0.07304 19 2PY 0.07089 -0.03661 0.03048 0.01709 0.02443 20 2PZ 0.02566 0.00343 -0.08424 -0.03960 -0.01309 21 3S 0.81995 -0.35748 0.54179 -0.00578 0.30143 22 3PX 0.42529 0.11916 0.29877 0.02997 0.50506 23 3PY 0.32476 -0.20226 0.23874 0.02479 0.43132 24 3PZ -0.14057 -0.07857 -0.22899 -0.15800 -0.20502 25 4XX -0.00482 0.00642 0.00095 -0.00196 0.00250 26 4YY -0.00950 -0.00689 -0.00831 -0.00014 -0.01168 27 4ZZ -0.00158 -0.00196 -0.00084 0.00480 0.00209 28 4XY 0.00522 -0.00502 0.00180 0.00512 0.00637 29 4XZ 0.00162 -0.00039 0.00290 -0.00677 0.00070 30 4YZ -0.00031 0.00637 -0.00359 0.01226 -0.00240 31 3 C 1S 0.01063 -0.06573 0.00569 -0.01803 0.05521 32 2S -0.03442 0.07396 -0.04547 0.00552 -0.10644 33 2PX -0.11296 0.03459 -0.02993 0.11252 0.00108 34 2PY -0.00300 0.01772 0.01319 -0.01776 -0.11434 35 2PZ 0.01783 0.08735 0.05103 0.22750 -0.00166 36 3S -0.03010 1.10151 0.15189 0.36906 -0.62404 37 3PX -0.24935 0.14880 -0.10655 0.30749 -0.07951 38 3PY -0.18043 0.16154 -0.18130 -0.18776 -0.72480 39 3PZ -0.08780 0.28325 0.38442 0.84088 0.00890 40 4XX 0.01035 -0.00846 0.00004 0.00360 0.00213 41 4YY -0.00261 0.00304 -0.00403 -0.00049 -0.00049 42 4ZZ -0.00701 -0.00506 0.00300 -0.00874 0.00619 43 4XY -0.00864 0.00662 0.00106 0.00357 -0.00431 44 4XZ -0.00924 0.00077 -0.00216 0.00513 0.00321 45 4YZ -0.00215 0.00440 0.01553 0.00917 0.00121 46 4 C 1S 0.00385 0.03930 0.10105 0.04273 -0.06927 47 2S -0.01475 -0.02865 -0.08431 -0.04121 0.08487 48 2PX -0.05154 -0.07390 -0.01372 0.01751 0.03142 49 2PY -0.02951 -0.05382 0.06587 -0.05855 0.00825 50 2PZ 0.00685 0.02632 -0.08433 0.10451 0.05029 51 3S -0.03347 -0.74653 -1.95737 -0.82808 0.92337 52 3PX -0.08666 -0.20522 -0.06895 -0.07559 0.15271 53 3PY -0.01221 -0.28098 0.47602 -0.27246 0.11712 54 3PZ -0.02489 0.23464 -0.14986 0.51320 0.23192 55 4XX 0.00128 -0.00622 0.00151 -0.00420 -0.00119 56 4YY -0.00277 -0.00072 0.01869 -0.00008 -0.01134 57 4ZZ -0.00040 0.01460 -0.00292 0.01063 -0.00837 58 4XY -0.00367 0.00469 -0.00028 0.00664 0.00068 59 4XZ 0.00683 -0.00344 0.00062 -0.00532 -0.00169 60 4YZ -0.00035 -0.00993 -0.00280 -0.01512 0.00379 61 5 C 1S -0.00576 0.03895 -0.10109 0.04274 0.06928 62 2S 0.01614 -0.02779 0.08434 -0.04121 -0.08487 63 2PX 0.05510 -0.07128 0.01380 0.01751 -0.03141 64 2PY -0.03211 0.05237 0.06581 0.05851 0.00826 65 2PZ -0.00814 0.02605 0.08432 0.10452 -0.05029 66 3S 0.06994 -0.74173 1.95820 -0.82819 -0.92346 67 3PX 0.09661 -0.20069 0.06915 -0.07559 -0.15270 68 3PY -0.02596 0.28055 0.47568 0.27227 0.11715 69 3PZ 0.01332 0.23576 0.14967 0.51325 -0.23187 70 4XX -0.00097 -0.00628 -0.00150 -0.00420 0.00119 71 4YY 0.00280 -0.00060 -0.01869 -0.00008 0.01134 72 4ZZ -0.00032 0.01460 0.00290 0.01064 0.00837 73 4XY -0.00343 -0.00487 -0.00027 -0.00664 0.00067 74 4XZ -0.00665 -0.00377 -0.00062 -0.00532 0.00168 75 4YZ -0.00083 0.00989 -0.00282 0.01511 0.00379 76 6 C 1S -0.00740 -0.06617 -0.00561 -0.01803 -0.05522 77 2S 0.03075 0.07560 0.04538 0.00551 0.10644 78 2PX 0.11113 0.04012 0.02988 0.11253 -0.00106 79 2PY -0.00213 -0.01784 0.01322 0.01774 -0.11432 80 2PZ -0.02209 0.08631 -0.05111 0.22750 0.00164 81 3S -0.02392 1.10144 -0.15320 0.36899 0.62422 82 3PX 0.24177 0.16098 0.10633 0.30751 0.07960 83 3PY -0.17233 -0.17042 -0.18103 0.18769 -0.72470 84 3PZ 0.07380 0.28674 -0.38471 0.84093 -0.00902 85 4XX -0.00992 -0.00896 -0.00003 0.00360 -0.00213 86 4YY 0.00246 0.00317 0.00402 -0.00049 0.00049 87 4ZZ 0.00725 -0.00471 -0.00299 -0.00874 -0.00619 88 4XY -0.00831 -0.00704 0.00107 -0.00357 -0.00432 89 4XZ 0.00919 0.00123 0.00216 0.00513 -0.00320 90 4YZ -0.00193 -0.00448 0.01553 -0.00917 0.00121 91 7 H 1S 0.04388 -0.00845 0.02146 0.00702 0.01464 92 2S 1.00890 0.18727 0.71591 -0.10779 0.89580 93 8 H 1S -0.04341 -0.01061 -0.02144 0.00702 -0.01465 94 2S -1.01680 0.13685 -0.71615 -0.10782 -0.89587 95 9 H 1S -0.00380 0.00697 -0.00634 0.00181 0.05785 96 2S 0.16382 -0.51968 0.09385 0.05023 1.06944 97 10 H 1S 0.02791 -0.00553 0.00500 -0.03651 -0.02878 98 2S 0.21767 0.42270 0.70077 0.01672 -0.71909 99 11 H 1S -0.02760 -0.00689 -0.00500 -0.03651 0.02877 100 2S -0.23808 0.41075 -0.70124 0.01669 0.71908 101 12 H 1S 0.00345 0.00715 0.00633 0.00180 -0.05784 102 2S -0.13819 -0.52718 -0.09320 0.05026 -1.06940 103 13 C 1S -0.00054 0.02204 -0.00002 -0.10096 0.00000 104 2S 0.00072 -0.02936 0.00002 0.18798 0.00000 105 2PX 0.00671 -0.27406 0.00015 0.19729 0.00001 106 2PY -0.05961 -0.00153 -0.10831 0.00002 0.03527 107 2PZ 0.00074 -0.02989 0.00001 -0.15163 0.00002 108 3S 0.00294 -0.11920 0.00011 1.17336 -0.00001 109 3PX 0.01888 -0.77041 0.00041 0.62721 0.00002 110 3PY -0.23419 -0.00583 -0.10235 0.00006 -0.04575 111 3PZ 0.00242 -0.09839 0.00003 -0.43856 0.00004 112 4XX -0.00003 0.00112 0.00000 0.00643 0.00000 113 4YY -0.00002 0.00094 0.00000 -0.01694 0.00000 114 4ZZ 0.00000 -0.00008 0.00000 0.00546 0.00000 115 4XY 0.00549 0.00014 0.00523 0.00000 -0.00559 116 4XZ 0.00031 -0.01256 0.00001 0.02380 0.00000 117 4YZ -0.00721 -0.00018 -0.00374 0.00000 -0.00017 118 14 C 1S -0.07459 0.04078 0.04894 -0.02620 0.03854 119 2S 0.09390 -0.06078 -0.05921 0.02954 -0.08331 120 2PX 0.02460 0.09715 -0.04940 0.08110 -0.02615 121 2PY -0.00323 0.03472 -0.07724 -0.03977 0.01472 122 2PZ -0.15469 0.01105 0.09524 0.01761 0.07828 123 3S 1.27865 -0.60933 -0.76603 0.56414 -0.28820 124 3PX 0.10726 0.27991 -0.16807 0.25428 -0.06494 125 3PY 0.13089 0.30846 -0.25284 -0.26449 0.30743 126 3PZ -0.50030 0.02022 0.47347 0.00450 0.43699 127 4XX 0.00087 0.00910 0.00523 -0.01008 0.00592 128 4YY -0.00890 -0.01378 0.01360 0.00612 0.00681 129 4ZZ -0.00607 0.00344 -0.00205 0.00405 0.00218 130 4XY 0.00026 0.00716 0.00228 0.02175 -0.00138 131 4XZ 0.00067 -0.00441 -0.00060 0.00111 0.00293 132 4YZ 0.00533 -0.00708 -0.00177 0.00520 -0.00362 133 15 C 1S 0.07250 0.04432 -0.04899 -0.02620 -0.03853 134 2S -0.09081 -0.06524 0.05929 0.02954 0.08330 135 2PX -0.02933 0.09588 0.04929 0.08107 0.02616 136 2PY -0.00154 -0.03493 -0.07719 0.03976 0.01473 137 2PZ 0.15396 0.01850 -0.09527 0.01762 -0.07827 138 3S -1.24730 -0.67036 0.76681 0.56413 0.28816 139 3PX -0.12084 0.27450 0.16777 0.25422 0.06491 140 3PY 0.14580 -0.30198 -0.25243 0.26448 0.30747 141 3PZ 0.49873 0.04416 -0.47354 0.00453 -0.43697 142 4XX -0.00132 0.00904 -0.00525 -0.01008 -0.00592 143 4YY 0.00957 -0.01334 -0.01358 0.00612 -0.00682 144 4ZZ 0.00590 0.00373 0.00204 0.00405 -0.00218 145 4XY 0.00061 -0.00714 0.00229 -0.02176 -0.00138 146 4XZ -0.00046 -0.00443 0.00061 0.00111 -0.00293 147 4YZ 0.00498 0.00733 -0.00178 -0.00520 -0.00362 148 16 H 1S -0.00025 0.01002 0.00000 0.02217 0.00000 149 2S -0.01044 0.42507 -0.00023 -0.25827 -0.00004 150 17 H 1S -0.04404 0.02153 0.00396 0.01463 0.03326 151 2S -1.05000 0.48579 0.58946 -0.20546 0.72117 152 18 H 1S 0.04293 0.02365 -0.00398 0.01463 -0.03325 153 2S 1.02497 0.53598 -0.59010 -0.20546 -0.72116 154 19 H 1S 0.00049 -0.01986 0.00001 0.03847 0.00000 155 2S 0.02109 -0.86087 0.00043 -0.07227 0.00004 156 20 H 1S -0.01770 -0.02155 -0.00290 -0.03308 -0.01478 157 2S -0.12742 -0.00019 0.54205 0.06606 -0.40456 158 21 H 1S 0.01873 -0.02065 0.00292 -0.03309 0.01479 159 2S 0.12731 0.00541 -0.54208 0.06605 0.40463 160 22 O 1S 0.00867 -0.04891 0.01125 0.04545 0.00179 161 2S 0.00268 0.07540 -0.00140 -0.04778 0.00648 162 2PX 0.03053 0.11171 0.03501 0.05305 0.00473 163 2PY -0.05661 0.10323 -0.00815 -0.17602 0.01172 164 2PZ -0.00836 -0.00692 0.00283 -0.07743 -0.02052 165 3S -0.15313 0.62189 -0.19582 -0.62916 -0.07257 166 3PX 0.05702 0.23670 -0.01903 0.08084 -0.01746 167 3PY -0.08540 0.21644 -0.00916 -0.35476 -0.02504 168 3PZ 0.00790 -0.02040 -0.02771 -0.14143 -0.05229 169 4XX 0.01102 -0.00906 0.00602 0.02139 -0.00169 170 4YY 0.00324 -0.01225 0.00926 0.01833 0.00104 171 4ZZ 0.00964 -0.01633 0.00705 0.01958 0.00762 172 4XY 0.00265 0.00325 -0.00410 -0.00969 -0.00036 173 4XZ -0.00659 -0.00375 -0.00349 0.00545 0.00514 174 4YZ -0.00266 -0.00299 0.00600 0.00813 -0.00169 175 23 O 1S -0.00626 -0.04929 -0.01119 0.04545 -0.00179 176 2S -0.00637 0.07518 0.00132 -0.04779 -0.00648 177 2PX -0.03595 0.11004 -0.03513 0.05305 -0.00473 178 2PY -0.05149 -0.10588 -0.00803 0.17603 0.01171 179 2PZ 0.00868 -0.00650 -0.00281 -0.07744 0.02052 180 3S 0.12251 0.62888 0.19510 -0.62924 0.07256 181 3PX -0.06853 0.23365 0.01876 0.08083 0.01744 182 3PY -0.07470 -0.22037 -0.00891 0.35479 -0.02506 183 3PZ -0.00691 -0.02071 0.02775 -0.14143 0.05229 184 4XX -0.01057 -0.00959 -0.00601 0.02139 0.00169 185 4YY -0.00264 -0.01241 -0.00924 0.01834 -0.00104 186 4ZZ -0.00883 -0.01679 -0.00703 0.01958 -0.00761 187 4XY 0.00280 -0.00313 -0.00410 0.00969 -0.00036 188 4XZ 0.00677 -0.00342 0.00349 0.00545 -0.00514 189 4YZ -0.00281 0.00286 0.00599 -0.00813 -0.00169 56 57 58 59 60 V V V V V Eigenvalues -- 0.21000 0.21291 0.22461 0.22575 0.24150 1 1 C 1S -0.02951 0.04079 -0.02641 0.00175 -0.00344 2 2S 0.05929 -0.00733 0.05522 0.01148 0.01620 3 2PX 0.09569 0.09596 -0.12049 -0.05489 0.08606 4 2PY -0.13147 0.08779 0.01027 -0.03485 0.03242 5 2PZ -0.03499 -0.11166 0.05402 -0.00200 -0.06704 6 3S 0.70526 -0.98376 0.34931 -0.25555 0.21988 7 3PX 0.25546 0.48554 -0.40962 -0.07039 0.43148 8 3PY -0.44890 0.33677 -0.14416 -0.13769 0.16454 9 3PZ -0.14013 -0.33175 0.13575 0.07665 -0.26426 10 4XX 0.01018 0.00219 -0.01382 -0.00138 0.00560 11 4YY -0.00368 0.00179 0.01077 0.00460 -0.00413 12 4ZZ -0.00333 0.00665 0.00171 -0.00415 0.00322 13 4XY -0.00928 0.01655 -0.01690 0.00201 -0.00543 14 4XZ -0.00748 -0.01077 0.00878 0.00322 -0.00657 15 4YZ 0.00252 -0.01613 -0.00085 0.00125 0.00367 16 2 C 1S -0.02951 0.04079 -0.02642 -0.00159 0.00342 17 2S 0.05929 -0.00734 0.05517 -0.01179 -0.01620 18 2PX 0.09568 0.09595 -0.12015 0.05562 -0.08612 19 2PY 0.13148 -0.08777 -0.01048 -0.03480 0.03242 20 2PZ -0.03496 -0.11166 0.05401 0.00167 0.06707 21 3S 0.70528 -0.98381 0.35080 0.25335 -0.21951 22 3PX 0.25541 0.48549 -0.40911 0.07290 -0.43175 23 3PY 0.44889 -0.33669 0.14339 -0.13855 0.16461 24 3PZ -0.14004 -0.33176 0.13527 -0.07751 0.26438 25 4XX 0.01018 0.00219 -0.01382 0.00146 -0.00561 26 4YY -0.00368 0.00178 0.01075 -0.00466 0.00413 27 4ZZ -0.00333 0.00665 0.00174 0.00414 -0.00322 28 4XY 0.00928 -0.01654 0.01691 0.00190 -0.00542 29 4XZ -0.00748 -0.01078 0.00876 -0.00328 0.00657 30 4YZ -0.00252 0.01613 0.00085 0.00125 0.00367 31 3 C 1S -0.01409 -0.01317 0.06397 0.00064 0.05019 32 2S 0.00798 0.01993 -0.05867 -0.00802 -0.04681 33 2PX -0.10863 0.25074 -0.00973 0.03497 0.03416 34 2PY -0.20239 -0.07859 0.07292 0.00272 0.00869 35 2PZ 0.10057 -0.02475 0.16797 -0.00277 -0.02857 36 3S 0.23817 0.23894 -1.15512 -0.01252 -1.15215 37 3PX -0.44582 1.10571 0.21298 -0.17163 0.16293 38 3PY -0.88900 -0.40943 0.33557 -0.02612 -0.06880 39 3PZ 0.40748 -0.12561 0.49771 -0.07065 -0.00199 40 4XX -0.00205 -0.00178 0.01609 -0.00310 0.00891 41 4YY 0.00411 0.00134 -0.00602 -0.00389 -0.02088 42 4ZZ -0.00308 -0.00108 0.00225 0.00605 0.01754 43 4XY -0.00200 0.01206 0.00122 -0.00673 -0.00628 44 4XZ -0.00213 0.00905 -0.00042 0.01711 0.00163 45 4YZ 0.00469 -0.00597 0.00911 0.00098 0.00820 46 4 C 1S 0.02323 0.00918 -0.02369 0.01969 0.02612 47 2S -0.01142 -0.01091 0.02793 -0.02067 -0.02187 48 2PX -0.00869 -0.00374 -0.07149 0.30388 -0.07860 49 2PY -0.03308 -0.00234 0.01891 0.04694 0.29444 50 2PZ 0.07884 -0.02578 0.07560 -0.02231 -0.04034 51 3S -0.45785 -0.11041 0.41034 -0.36593 -0.54371 52 3PX 0.03730 -0.15597 -0.29294 1.22153 -0.30087 53 3PY -0.02609 0.03131 0.06095 0.22565 1.24285 54 3PZ 0.53807 0.00955 0.08432 -0.02193 -0.16153 55 4XX -0.01445 -0.00028 -0.00181 -0.00110 -0.00677 56 4YY 0.00176 -0.00197 0.00369 0.00580 0.02292 57 4ZZ 0.01677 0.00473 -0.00693 -0.00222 -0.01363 58 4XY -0.00339 0.01030 0.01254 0.00818 -0.00232 59 4XZ 0.00198 -0.01149 0.00595 -0.00440 -0.00517 60 4YZ -0.00285 0.00768 -0.01457 -0.00092 -0.00156 61 5 C 1S 0.02323 0.00917 -0.02379 -0.01956 -0.02611 62 2S -0.01142 -0.01090 0.02803 0.02052 0.02186 63 2PX -0.00868 -0.00370 -0.07324 -0.30349 0.07859 64 2PY 0.03306 0.00236 -0.01872 0.04701 0.29447 65 2PZ 0.07884 -0.02576 0.07572 0.02190 0.04039 66 3S -0.45790 -0.11024 0.41206 0.36376 0.54348 67 3PX 0.03733 -0.15581 -0.29998 -1.21994 0.30085 68 3PY 0.02599 -0.03124 -0.05996 0.22583 1.24297 69 3PZ 0.53805 0.00964 0.08444 0.02153 0.16172 70 4XX -0.01445 -0.00027 -0.00180 0.00111 0.00677 71 4YY 0.00176 -0.00197 0.00366 -0.00582 -0.02292 72 4ZZ 0.01677 0.00473 -0.00691 0.00226 0.01363 73 4XY 0.00339 -0.01030 -0.01250 0.00825 -0.00231 74 4XZ 0.00198 -0.01149 0.00597 0.00437 0.00517 75 4YZ 0.00285 -0.00768 0.01456 -0.00101 -0.00156 76 6 C 1S -0.01409 -0.01318 0.06397 -0.00101 -0.05017 77 2S 0.00797 0.01994 -0.05862 0.00836 0.04678 78 2PX -0.10863 0.25073 -0.00992 -0.03487 -0.03421 79 2PY 0.20238 0.07862 -0.07293 0.00319 0.00863 80 2PZ 0.10060 -0.02475 0.16797 0.00178 0.02868 81 3S 0.23810 0.23906 -1.15509 0.01927 1.15180 82 3PX -0.44583 1.10563 0.21401 0.17054 -0.16307 83 3PY 0.88897 0.40954 -0.33578 -0.02397 -0.06906 84 3PZ 0.40762 -0.12560 0.49809 0.06766 0.00235 85 4XX -0.00205 -0.00178 0.01611 0.00301 -0.00890 86 4YY 0.00411 0.00134 -0.00600 0.00392 0.02088 87 4ZZ -0.00308 -0.00108 0.00222 -0.00607 -0.01754 88 4XY 0.00200 -0.01206 -0.00126 -0.00672 -0.00628 89 4XZ -0.00213 0.00905 -0.00052 -0.01711 -0.00163 90 4YZ -0.00469 0.00597 -0.00911 0.00103 0.00820 91 7 H 1S 0.03355 -0.04720 0.01131 -0.01398 0.02935 92 2S -0.86655 -0.04754 0.20899 0.06172 -0.37284 93 8 H 1S 0.03355 -0.04720 0.01139 0.01391 -0.02934 94 2S -0.86651 -0.04747 0.20848 -0.06300 0.37292 95 9 H 1S 0.04287 0.01276 -0.02210 -0.02143 -0.10969 96 2S 0.93448 0.29190 0.02552 -0.01814 0.17412 97 10 H 1S -0.02188 -0.00781 0.01004 -0.04287 -0.04984 98 2S -0.12174 0.10287 -0.02983 -1.04631 -0.01153 99 11 H 1S -0.02188 -0.00781 0.01027 0.04283 0.04982 100 2S -0.12176 0.10264 -0.02377 1.04644 0.01155 101 12 H 1S 0.04287 0.01278 -0.02200 0.02156 0.10969 102 2S 0.93454 0.29195 0.02558 0.01818 -0.17426 103 13 C 1S 0.05416 0.04582 0.07692 -0.00022 0.00000 104 2S -0.07303 -0.04827 -0.10362 0.00031 -0.00001 105 2PX 0.01106 -0.03643 -0.07807 0.00023 0.00001 106 2PY 0.00000 0.00001 -0.00023 -0.08160 0.08474 107 2PZ 0.10410 0.10943 -0.18807 0.00050 0.00003 108 3S -0.77578 -0.66940 -1.26055 0.00365 -0.00006 109 3PX -0.12453 -0.18459 -0.40650 0.00118 0.00001 110 3PY 0.00001 -0.00002 -0.00028 -0.10291 -0.21270 111 3PZ 0.29651 0.49092 -0.36473 0.00094 0.00009 112 4XX -0.00613 0.00035 -0.00855 0.00002 0.00000 113 4YY 0.01035 0.01588 0.01024 -0.00003 0.00000 114 4ZZ 0.00202 -0.01330 0.00707 -0.00002 0.00000 115 4XY 0.00000 0.00000 0.00003 0.01100 -0.00541 116 4XZ -0.01449 -0.00618 -0.00460 0.00002 0.00000 117 4YZ 0.00000 0.00000 -0.00002 -0.00517 -0.00434 118 14 C 1S 0.01556 -0.05712 -0.05368 -0.03142 -0.02620 119 2S -0.02577 0.08271 0.06291 0.02720 0.02977 120 2PX -0.00553 -0.04107 0.03781 -0.10880 -0.07801 121 2PY -0.02730 -0.10714 -0.10116 0.05091 0.22219 122 2PZ -0.09380 0.06685 0.07185 -0.04598 -0.06074 123 3S -0.24396 0.95313 0.92113 0.66693 0.48059 124 3PX -0.15606 -0.07542 0.31900 -0.17242 -0.34925 125 3PY -0.00296 -0.40716 -0.26757 0.17871 0.84460 126 3PZ -0.38676 0.34019 0.25978 -0.12652 -0.21285 127 4XX 0.00511 -0.00423 -0.01750 -0.00593 0.00240 128 4YY -0.01167 0.00049 0.00079 -0.00712 -0.01758 129 4ZZ 0.00293 -0.00195 0.00553 0.00963 0.01162 130 4XY 0.00526 -0.00213 0.00015 0.00423 0.00253 131 4XZ 0.00601 0.00339 -0.00492 0.00811 0.00660 132 4YZ -0.00703 0.02829 0.00925 0.00030 0.00220 133 15 C 1S 0.01556 -0.05711 -0.05351 0.03173 0.02619 134 2S -0.02578 0.08270 0.06275 -0.02756 -0.02976 135 2PX -0.00554 -0.04106 0.03841 0.10857 0.07805 136 2PY 0.02730 0.10716 0.10143 0.05033 0.22220 137 2PZ -0.09379 0.06686 0.07211 0.04555 0.06080 138 3S -0.24405 0.95308 0.91737 -0.67218 -0.48044 139 3PX -0.15607 -0.07537 0.31993 0.17050 0.34943 140 3PY 0.00294 0.40722 0.26852 0.17720 0.84460 141 3PZ -0.38673 0.34026 0.26050 0.12503 0.21297 142 4XX 0.00511 -0.00423 -0.01746 0.00604 -0.00240 143 4YY -0.01168 0.00050 0.00083 0.00711 0.01758 144 4ZZ 0.00293 -0.00196 0.00547 -0.00966 -0.01162 145 4XY -0.00526 0.00213 -0.00012 0.00423 0.00253 146 4XZ 0.00601 0.00339 -0.00497 -0.00808 -0.00660 147 4YZ 0.00703 -0.02829 -0.00925 0.00036 0.00221 148 16 H 1S 0.00213 -0.05649 0.06031 -0.00016 0.00000 149 2S 0.06019 -0.22737 1.30014 -0.00363 -0.00007 150 17 H 1S 0.00786 0.06362 0.03844 0.01459 0.03344 151 2S -0.26060 -0.18446 -0.15284 -0.30822 0.00513 152 18 H 1S 0.00787 0.06362 0.03836 -0.01481 -0.03343 153 2S -0.26049 -0.18442 -0.15114 0.30903 -0.00512 154 19 H 1S -0.01479 -0.02021 -0.04459 0.00013 -0.00001 155 2S 0.41685 0.26615 -0.06218 0.00012 0.00008 156 20 H 1S -0.03878 0.03140 -0.07264 0.03881 -0.02841 157 2S -0.07873 0.07205 -0.68374 1.26889 -0.56937 158 21 H 1S -0.03877 0.03140 -0.07287 -0.03841 0.02840 159 2S -0.07869 0.07213 -0.69100 -1.26517 0.56948 160 22 O 1S -0.02744 -0.00167 -0.00656 0.01546 0.00509 161 2S 0.03485 0.01674 -0.00952 -0.01716 0.00192 162 2PX 0.01008 -0.12714 -0.09840 -0.01395 0.00164 163 2PY 0.11987 0.06991 0.07014 -0.07187 -0.04212 164 2PZ 0.04200 0.06134 0.05482 0.03983 0.00661 165 3S 0.37935 -0.02807 0.16517 -0.21805 -0.15177 166 3PX 0.00500 -0.32015 -0.15776 -0.04887 0.03779 167 3PY 0.21542 0.20177 0.18924 -0.08642 -0.12437 168 3PZ 0.07548 0.12456 0.11824 0.05181 0.01782 169 4XX -0.01311 0.00354 0.00095 0.01211 0.00114 170 4YY -0.00756 0.00549 -0.00418 0.00211 -0.00261 171 4ZZ -0.00992 0.00348 -0.01618 0.00741 0.01026 172 4XY 0.00037 0.00619 -0.00168 0.00123 0.01192 173 4XZ -0.00284 -0.01078 -0.00242 -0.00453 0.00480 174 4YZ -0.00260 0.00650 0.00024 0.00245 -0.00787 175 23 O 1S -0.02744 -0.00167 -0.00665 -0.01542 -0.00510 176 2S 0.03484 0.01674 -0.00942 0.01721 -0.00192 177 2PX 0.01009 -0.12713 -0.09832 0.01454 -0.00167 178 2PY -0.11987 -0.06993 -0.07055 -0.07143 -0.04216 179 2PZ 0.04200 0.06133 0.05459 -0.04012 -0.00665 180 3S 0.37934 -0.02805 0.16639 0.21696 0.15192 181 3PX 0.00501 -0.32014 -0.15747 0.04980 -0.03781 182 3PY -0.21541 -0.20180 -0.18972 -0.08525 -0.12444 183 3PZ 0.07547 0.12453 0.11793 -0.05246 -0.01788 184 4XX -0.01311 0.00354 0.00088 -0.01211 -0.00115 185 4YY -0.00756 0.00549 -0.00419 -0.00209 0.00260 186 4ZZ -0.00992 0.00347 -0.01622 -0.00732 -0.01027 187 4XY -0.00037 -0.00618 0.00169 0.00122 0.01192 188 4XZ -0.00284 -0.01078 -0.00240 0.00455 -0.00480 189 4YZ 0.00260 -0.00650 -0.00022 0.00245 -0.00787 61 62 63 64 65 V V V V V Eigenvalues -- 0.24382 0.25304 0.27979 0.31419 0.34447 1 1 C 1S 0.02030 -0.00522 0.04386 -0.02769 0.00368 2 2S 0.02675 0.01694 -0.06740 -0.00783 -0.01181 3 2PX 0.10143 -0.01554 0.14116 0.09099 0.08710 4 2PY 0.02326 -0.00306 -0.04676 0.11144 0.10951 5 2PZ -0.01329 0.01910 -0.04311 0.09177 -0.14524 6 3S -0.53431 0.08697 -1.16255 1.28223 0.16887 7 3PX 0.42928 -0.07326 0.52714 0.14642 0.68570 8 3PY 0.14341 0.12679 -0.93646 1.08208 0.84606 9 3PZ -0.14243 -0.03496 -0.23504 0.23639 -0.70882 10 4XX 0.01790 0.00375 -0.01011 0.02001 -0.00004 11 4YY 0.00184 0.00186 0.00442 -0.01435 -0.01143 12 4ZZ -0.00740 -0.00368 0.00265 -0.00921 0.00712 13 4XY 0.01577 -0.00126 -0.00476 -0.00300 -0.00557 14 4XZ -0.00784 -0.00164 0.01430 -0.00097 -0.01178 15 4YZ -0.00048 -0.00313 0.00088 -0.00124 0.00234 16 2 C 1S 0.02030 0.00520 -0.04387 0.02769 -0.00368 17 2S 0.02674 -0.01696 0.06741 0.00783 0.01182 18 2PX 0.10139 0.01547 -0.14117 -0.09100 -0.08711 19 2PY -0.02323 -0.00304 -0.04677 0.11145 0.10948 20 2PZ -0.01328 -0.01910 0.04310 -0.09176 0.14524 21 3S -0.53451 -0.08654 1.16255 -1.28221 -0.16893 22 3PX 0.42918 0.07296 -0.52714 -0.14646 -0.68570 23 3PY -0.14321 0.12691 -0.93651 1.08212 0.84591 24 3PZ -0.14233 0.03510 0.23491 -0.23625 0.70891 25 4XX 0.01789 -0.00376 0.01011 -0.02001 0.00004 26 4YY 0.00184 -0.00186 -0.00442 0.01435 0.01143 27 4ZZ -0.00740 0.00369 -0.00265 0.00921 -0.00712 28 4XY -0.01577 -0.00125 -0.00476 -0.00300 -0.00557 29 4XZ -0.00784 0.00165 -0.01430 0.00097 0.01177 30 4YZ 0.00048 -0.00314 0.00088 -0.00124 0.00235 31 3 C 1S -0.02879 0.01701 -0.05125 0.02971 0.03927 32 2S 0.02678 -0.02031 0.05169 -0.04326 -0.02004 33 2PX 0.07520 -0.00270 -0.07137 0.06334 -0.19984 34 2PY -0.12304 0.01557 -0.09081 0.04490 0.05293 35 2PZ -0.14525 -0.04856 0.03891 0.14047 -0.19706 36 3S 0.51944 -0.38535 1.06734 -0.47996 -1.08323 37 3PX 0.20272 -0.06824 -0.76852 0.40064 -1.11496 38 3PY -0.52959 0.07766 -0.41805 -0.02296 0.47469 39 3PZ -0.54671 -0.36671 0.31130 0.41481 -0.79306 40 4XX -0.00974 -0.00291 0.00138 0.02651 0.00663 41 4YY 0.00093 -0.00512 0.00602 -0.01009 -0.00718 42 4ZZ 0.00240 0.00888 -0.01205 -0.01182 0.00322 43 4XY 0.00412 -0.01138 -0.02398 0.01138 -0.00313 44 4XZ -0.00494 0.00247 -0.00783 0.00153 -0.01950 45 4YZ -0.00475 -0.02353 0.00498 -0.00473 -0.00460 46 4 C 1S -0.03756 -0.03456 0.03849 0.00110 -0.03127 47 2S 0.05110 0.03000 -0.01751 -0.01779 0.00311 48 2PX -0.04701 -0.02253 0.02631 0.04813 0.09433 49 2PY 0.09634 -0.16530 -0.00660 -0.08200 0.10730 50 2PZ 0.03199 -0.22263 0.13170 0.04235 -0.09936 51 3S 0.72991 0.55426 -0.84036 0.03787 0.81688 52 3PX -0.28201 -0.09863 0.07781 0.14186 0.48460 53 3PY 0.29651 -0.78845 0.19483 -0.34791 0.26270 54 3PZ 0.08617 -0.81330 0.76637 0.11546 -0.88108 55 4XX -0.00479 0.00825 -0.00617 0.00290 0.00458 56 4YY -0.00335 -0.01361 0.00156 -0.00544 0.00498 57 4ZZ 0.00277 0.00027 0.00979 0.00003 -0.01286 58 4XY 0.01552 -0.00156 -0.00343 0.00326 -0.00211 59 4XZ 0.00949 -0.00407 0.00446 -0.00089 0.02268 60 4YZ 0.00952 -0.00641 0.00512 -0.00187 -0.00116 61 5 C 1S -0.03754 0.03459 -0.03849 -0.00109 0.03127 62 2S 0.05108 -0.03004 0.01751 0.01778 -0.00311 63 2PX -0.04688 0.02258 -0.02630 -0.04813 -0.09433 64 2PY -0.09638 -0.16526 -0.00659 -0.08200 0.10728 65 2PZ 0.03213 0.22258 -0.13170 -0.04236 0.09937 66 3S 0.72960 -0.55480 0.84034 -0.03792 -0.81685 67 3PX -0.28147 0.09891 -0.07782 -0.14184 -0.48462 68 3PY -0.29674 -0.78833 0.19493 -0.34788 0.26255 69 3PZ 0.08667 0.81316 -0.76635 -0.11548 0.88109 70 4XX -0.00479 -0.00825 0.00617 -0.00290 -0.00458 71 4YY -0.00335 0.01361 -0.00156 0.00544 -0.00498 72 4ZZ 0.00277 -0.00027 -0.00979 -0.00003 0.01286 73 4XY -0.01552 -0.00155 -0.00343 0.00327 -0.00211 74 4XZ 0.00949 0.00407 -0.00446 0.00089 -0.02268 75 4YZ -0.00953 -0.00640 0.00512 -0.00186 -0.00117 76 6 C 1S -0.02882 -0.01699 0.05126 -0.02971 -0.03927 77 2S 0.02681 0.02029 -0.05169 0.04326 0.02004 78 2PX 0.07519 0.00263 0.07138 -0.06334 0.19986 79 2PY 0.12307 0.01548 -0.09081 0.04493 0.05292 80 2PZ -0.14521 0.04865 -0.03891 -0.14045 0.19705 81 3S 0.52000 0.38508 -1.06741 0.47995 1.08325 82 3PX 0.20264 0.06799 0.76858 -0.40065 1.11500 83 3PY 0.52967 0.07726 -0.41800 -0.02289 0.47466 84 3PZ -0.54644 0.36708 -0.31133 -0.41477 0.79306 85 4XX -0.00974 0.00292 -0.00137 -0.02651 -0.00663 86 4YY 0.00094 0.00512 -0.00603 0.01009 0.00718 87 4ZZ 0.00239 -0.00889 0.01205 0.01182 -0.00322 88 4XY -0.00413 -0.01138 -0.02398 0.01138 -0.00313 89 4XZ -0.00493 -0.00246 0.00783 -0.00152 0.01950 90 4YZ 0.00473 -0.02353 0.00497 -0.00473 -0.00460 91 7 H 1S -0.01334 0.01172 -0.03866 0.02995 0.04349 92 2S -0.17976 0.08526 -0.64977 0.18680 -0.23493 93 8 H 1S -0.01336 -0.01170 0.03866 -0.02995 -0.04350 94 2S -0.17968 -0.08515 0.64979 -0.18682 0.23494 95 9 H 1S 0.01224 -0.02262 0.02486 -0.03959 -0.03916 96 2S 0.38303 0.00317 0.12498 0.06035 -0.10452 97 10 H 1S 0.06798 0.02853 0.01537 -0.00812 0.06055 98 2S -0.11351 0.72304 -0.18515 -0.12681 -0.26912 99 11 H 1S 0.06797 -0.02858 -0.01537 0.00811 -0.06054 100 2S -0.11428 -0.72298 0.18514 0.12682 0.26912 101 12 H 1S 0.01229 0.02261 -0.02486 0.03958 0.03916 102 2S 0.38296 -0.00345 -0.12498 -0.06031 0.10453 103 13 C 1S -0.01456 0.00000 0.00000 0.00000 0.00000 104 2S 0.03106 -0.00001 0.00000 0.00000 0.00000 105 2PX 0.00444 0.00000 0.00001 0.00000 -0.00001 106 2PY 0.00001 -0.04405 -0.05371 -0.20332 -0.16325 107 2PZ -0.32660 0.00012 0.00001 0.00001 -0.00001 108 3S 0.00771 0.00005 -0.00001 0.00001 0.00000 109 3PX -0.04175 0.00003 0.00003 0.00001 0.00000 110 3PY -0.00018 -0.36513 -0.54626 -0.62955 0.11194 111 3PZ -1.00129 0.00036 0.00002 0.00003 0.00001 112 4XX 0.00117 0.00000 0.00000 0.00000 0.00000 113 4YY -0.01196 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.01598 -0.00001 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00972 0.00591 0.00376 0.00936 116 4XZ 0.01220 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 -0.00300 -0.00746 -0.01791 -0.00605 118 14 C 1S 0.01969 -0.05660 -0.03723 0.08084 0.01310 119 2S -0.04284 0.08156 0.03368 -0.12629 0.00029 120 2PX -0.03238 -0.00451 0.18604 0.12380 0.19279 121 2PY 0.04476 0.23738 0.10272 0.13331 -0.18343 122 2PZ -0.07543 0.15675 0.11722 -0.21362 0.08636 123 3S -0.27265 0.85224 0.79245 -1.16970 -0.26837 124 3PX -0.31872 -0.07224 0.86666 0.22891 0.66502 125 3PY 0.01596 1.00093 0.49409 0.25926 -0.88052 126 3PZ -0.12706 0.50813 0.58143 -0.57426 0.24070 127 4XX 0.00587 0.00533 0.00539 0.02496 -0.00230 128 4YY -0.00011 -0.01926 -0.00932 -0.00419 0.01012 129 4ZZ -0.00304 0.00871 -0.00344 -0.01086 -0.00774 130 4XY 0.00191 0.00257 -0.00611 0.00139 0.00509 131 4XZ 0.00508 0.00485 -0.00836 -0.00965 -0.00730 132 4YZ -0.00437 -0.00490 -0.00133 0.00014 0.00083 133 15 C 1S 0.01973 0.05660 0.03722 -0.08084 -0.01310 134 2S -0.04290 -0.08153 -0.03367 0.12629 -0.00029 135 2PX -0.03238 0.00453 -0.18604 -0.12382 -0.19279 136 2PY -0.04452 0.23741 0.10274 0.13329 -0.18342 137 2PZ -0.07553 -0.15669 -0.11720 0.21363 -0.08638 138 3S -0.27324 -0.85219 -0.79234 1.16972 0.26839 139 3PX -0.31865 0.07244 -0.86665 -0.22893 -0.66501 140 3PY -0.01500 1.00094 0.49417 0.25922 -0.88051 141 3PZ -0.12738 -0.50801 -0.58139 0.57427 -0.24078 142 4XX 0.00587 -0.00533 -0.00540 -0.02496 0.00229 143 4YY -0.00010 0.01926 0.00932 0.00419 -0.01012 144 4ZZ -0.00304 -0.00871 0.00345 0.01086 0.00774 145 4XY -0.00191 0.00257 -0.00611 0.00139 0.00509 146 4XZ 0.00508 -0.00485 0.00836 0.00965 0.00730 147 4YZ 0.00437 -0.00490 -0.00133 0.00014 0.00083 148 16 H 1S 0.09269 -0.00003 0.00000 0.00000 0.00000 149 2S 1.28484 -0.00051 -0.00003 -0.00006 0.00000 150 17 H 1S -0.01706 0.03662 -0.02881 -0.01539 -0.00421 151 2S -0.07463 0.68685 0.46451 0.05548 0.07665 152 18 H 1S -0.01709 -0.03662 0.02881 0.01539 0.00422 153 2S -0.07518 -0.68678 -0.46453 -0.05550 -0.07665 154 19 H 1S 0.01089 0.00000 0.00000 0.00000 0.00000 155 2S -0.48190 0.00016 0.00003 0.00001 -0.00001 156 20 H 1S -0.06212 0.03939 -0.03713 0.02680 -0.03990 157 2S -0.73726 0.44558 -0.07070 0.26081 0.29116 158 21 H 1S -0.06213 -0.03935 0.03713 -0.02680 0.03991 159 2S -0.73695 -0.44503 0.07073 -0.26078 -0.29116 160 22 O 1S 0.02111 0.01989 -0.00177 -0.01976 -0.01115 161 2S -0.00916 -0.01382 0.01109 0.04231 0.02929 162 2PX 0.11606 0.00568 0.09193 0.27231 0.06955 163 2PY -0.13026 -0.08171 -0.05620 -0.02230 -0.00805 164 2PZ 0.07247 0.00594 -0.10573 -0.13436 -0.02905 165 3S -0.39011 -0.35438 -0.01724 0.23068 0.19999 166 3PX 0.14574 -0.02434 0.19179 0.50458 0.06025 167 3PY -0.25156 -0.19997 -0.11138 -0.06199 0.10776 168 3PZ 0.10782 -0.06453 -0.25967 -0.23670 -0.08525 169 4XX 0.00618 0.01544 0.00701 -0.01294 0.00633 170 4YY 0.01387 0.00204 -0.00466 0.00051 0.00853 171 4ZZ 0.01416 0.00933 0.00225 0.00364 -0.00541 172 4XY -0.00597 0.00903 0.01198 0.00170 -0.01022 173 4XZ 0.00798 -0.00051 -0.00082 -0.00032 -0.00918 174 4YZ -0.00260 -0.00566 -0.00639 -0.00111 0.01445 175 23 O 1S 0.02110 -0.01991 0.00178 0.01976 0.01115 176 2S -0.00915 0.01383 -0.01109 -0.04231 -0.02929 177 2PX 0.11603 -0.00575 -0.09195 -0.27232 -0.06955 178 2PY 0.13020 -0.08180 -0.05621 -0.02232 -0.00805 179 2PZ 0.07250 -0.00599 0.10572 0.13435 0.02905 180 3S -0.38987 0.35468 0.01721 -0.23066 -0.20000 181 3PX 0.14568 0.02427 -0.19183 -0.50460 -0.06027 182 3PY 0.25139 -0.20014 -0.11141 -0.06203 0.10775 183 3PZ 0.10791 0.06444 0.25966 0.23668 0.08526 184 4XX 0.00617 -0.01545 -0.00701 0.01294 -0.00632 185 4YY 0.01388 -0.00205 0.00466 -0.00051 -0.00854 186 4ZZ 0.01416 -0.00934 -0.00225 -0.00364 0.00541 187 4XY 0.00598 0.00902 0.01198 0.00170 -0.01022 188 4XZ 0.00798 0.00050 0.00082 0.00032 0.00918 189 4YZ 0.00259 -0.00566 -0.00639 -0.00111 0.01445 66 67 68 69 70 V V V V V Eigenvalues -- 0.39524 0.42255 0.48620 0.49991 0.51480 1 1 C 1S 0.04247 0.08694 -0.00996 0.00195 -0.00782 2 2S -0.01909 -0.00608 -0.29824 0.01086 -0.12230 3 2PX 0.20501 0.08665 -0.18517 -0.05420 -0.10097 4 2PY 0.07044 -0.19946 -0.33587 -0.15003 -0.18185 5 2PZ -0.09458 -0.00334 0.06929 0.14598 -0.01867 6 3S -0.98870 -3.62276 0.28081 -0.06107 0.07616 7 3PX 1.54623 0.82967 0.19145 0.09700 0.10573 8 3PY 0.55720 -2.74119 0.53980 0.23553 0.29510 9 3PZ -0.61107 -0.40116 -0.09400 -0.15099 0.06973 10 4XX 0.01244 -0.00636 0.00048 0.02980 0.00039 11 4YY 0.00311 0.02367 -0.07223 -0.01409 -0.03416 12 4ZZ -0.00950 -0.00950 0.01729 0.00431 0.01363 13 4XY -0.00392 -0.00858 0.01712 -0.00688 -0.01084 14 4XZ -0.00932 0.00245 0.00859 -0.01203 0.00264 15 4YZ 0.00537 0.00369 -0.01626 0.00757 0.01403 16 2 C 1S -0.04247 -0.08694 -0.00996 0.00195 -0.00782 17 2S 0.01909 0.00607 -0.29824 0.01085 -0.12230 18 2PX -0.20501 -0.08664 -0.18519 -0.05419 -0.10098 19 2PY 0.07043 -0.19946 0.33586 0.15001 0.18184 20 2PZ 0.09460 0.00332 0.06932 0.14599 -0.01865 21 3S 0.98871 3.62277 0.28072 -0.06114 0.07620 22 3PX -1.54625 -0.82958 0.19151 0.09707 0.10573 23 3PY 0.55706 -2.74128 -0.53972 -0.23549 -0.29514 24 3PZ 0.61114 0.40079 -0.09407 -0.15104 0.06970 25 4XX -0.01244 0.00637 0.00048 0.02980 0.00039 26 4YY -0.00311 -0.02367 -0.07223 -0.01408 -0.03415 27 4ZZ 0.00950 0.00950 0.01729 0.00430 0.01363 28 4XY -0.00392 -0.00857 -0.01711 0.00689 0.01084 29 4XZ 0.00932 -0.00245 0.00859 -0.01203 0.00264 30 4YZ 0.00537 0.00369 0.01624 -0.00758 -0.01404 31 3 C 1S 0.05085 0.07523 0.01376 0.00589 0.01061 32 2S -0.02882 -0.05569 -0.02085 -0.03035 0.02603 33 2PX -0.13224 0.13326 0.08489 0.08873 -0.00713 34 2PY 0.07919 0.11168 -0.06448 0.01037 -0.01553 35 2PZ 0.25345 -0.07009 -0.08092 -0.07812 0.20459 36 3S -1.57834 -1.85069 -0.04307 -0.04072 -0.31842 37 3PX -0.86337 0.31280 -0.22107 -0.02245 -0.00702 38 3PY 0.85797 1.42743 0.27816 0.13630 0.29160 39 3PZ 1.22472 -0.17314 0.17591 0.21007 -0.33114 40 4XX 0.01457 0.00227 0.03497 0.00389 -0.02271 41 4YY -0.00500 0.00361 -0.01178 0.02514 0.03070 42 4ZZ -0.01086 -0.00945 -0.01277 -0.03557 0.00240 43 4XY -0.00894 -0.01074 -0.02494 -0.01007 -0.02861 44 4XZ -0.00563 0.00883 -0.00170 -0.01979 -0.03293 45 4YZ 0.01387 0.01236 0.02713 0.01528 -0.02448 46 4 C 1S -0.00676 -0.03428 -0.00508 -0.00202 -0.00205 47 2S -0.03924 -0.02043 0.00200 -0.11675 -0.07938 48 2PX 0.01299 -0.04024 -0.17525 0.18537 -0.05258 49 2PY -0.14375 -0.00834 -0.14526 0.04440 0.32558 50 2PZ 0.16601 -0.01349 0.13258 0.20096 -0.00693 51 3S 0.40258 1.19115 0.08059 0.08956 0.15268 52 3PX 0.14395 -0.09926 0.19874 -0.19963 0.14270 53 3PY -0.90662 -0.36703 0.15992 -0.09214 -0.43612 54 3PZ 0.24640 -1.04803 -0.19740 -0.23640 -0.08071 55 4XX 0.00083 0.02021 -0.00268 0.01343 0.01752 56 4YY -0.00669 -0.00040 0.02684 -0.02610 -0.06859 57 4ZZ 0.00300 -0.02140 -0.02418 -0.02352 0.03427 58 4XY -0.00250 -0.00033 -0.02007 0.02646 -0.01197 59 4XZ 0.00781 -0.00947 -0.02357 0.04189 0.00477 60 4YZ -0.00490 -0.00071 -0.00426 0.01129 -0.01084 61 5 C 1S 0.00676 0.03428 -0.00508 -0.00202 -0.00205 62 2S 0.03923 0.02043 0.00199 -0.11675 -0.07937 63 2PX -0.01298 0.04023 -0.17524 0.18536 -0.05258 64 2PY -0.14373 -0.00833 0.14524 -0.04442 -0.32559 65 2PZ -0.16602 0.01349 0.13260 0.20096 -0.00697 66 3S -0.40257 -1.19115 0.08062 0.08961 0.15265 67 3PX -0.14390 0.09928 0.19875 -0.19964 0.14269 68 3PY -0.90660 -0.36715 -0.15989 0.09220 0.43613 69 3PZ -0.24651 1.04800 -0.19748 -0.23640 -0.08061 70 4XX -0.00083 -0.02021 -0.00268 0.01343 0.01752 71 4YY 0.00669 0.00040 0.02684 -0.02610 -0.06859 72 4ZZ -0.00300 0.02140 -0.02418 -0.02352 0.03428 73 4XY -0.00250 -0.00033 0.02007 -0.02646 0.01198 74 4XZ -0.00781 0.00947 -0.02356 0.04189 0.00477 75 4YZ -0.00490 -0.00071 0.00426 -0.01129 0.01083 76 6 C 1S -0.05085 -0.07523 0.01376 0.00589 0.01061 77 2S 0.02882 0.05569 -0.02086 -0.03035 0.02604 78 2PX 0.13223 -0.13325 0.08489 0.08869 -0.00712 79 2PY 0.07922 0.11168 0.06448 -0.01037 0.01551 80 2PZ -0.25344 0.07010 -0.08092 -0.07810 0.20460 81 3S 1.57835 1.85069 -0.04309 -0.04082 -0.31837 82 3PX 0.86330 -0.31288 -0.22107 -0.02243 -0.00705 83 3PY 0.85815 1.42739 -0.27822 -0.13637 -0.29155 84 3PZ -1.22461 0.17335 0.17586 0.21007 -0.33117 85 4XX -0.01457 -0.00227 0.03497 0.00389 -0.02272 86 4YY 0.00500 -0.00361 -0.01177 0.02515 0.03069 87 4ZZ 0.01086 0.00946 -0.01278 -0.03557 0.00240 88 4XY -0.00895 -0.01074 0.02494 0.01008 0.02862 89 4XZ 0.00563 -0.00883 -0.00170 -0.01979 -0.03293 90 4YZ 0.01386 0.01236 -0.02714 -0.01528 0.02448 91 7 H 1S 0.08726 0.06330 -0.17245 0.02208 -0.02792 92 2S -0.56419 -0.96728 0.07841 -0.02698 -0.00231 93 8 H 1S -0.08726 -0.06331 -0.17245 0.02209 -0.02792 94 2S 0.56419 0.96729 0.07838 -0.02702 -0.00230 95 9 H 1S -0.01933 0.05810 -0.02876 0.11931 0.11141 96 2S -0.22153 -0.44206 -0.04162 -0.11871 -0.15928 97 10 H 1S 0.02421 0.01302 -0.11649 0.20206 0.03998 98 2S -0.08979 0.26298 0.07236 -0.09032 -0.06193 99 11 H 1S -0.02421 -0.01303 -0.11649 0.20206 0.03998 100 2S 0.08978 -0.26297 0.07236 -0.09031 -0.06193 101 12 H 1S 0.01933 -0.05810 -0.02876 0.11930 0.11141 102 2S 0.22151 0.44208 -0.04163 -0.11872 -0.15927 103 13 C 1S 0.00000 0.00000 -0.00350 0.01333 -0.00548 104 2S -0.00001 -0.00001 0.00674 -0.33669 0.17422 105 2PX -0.00002 -0.00001 0.14673 -0.51525 0.09366 106 2PY 0.07306 -0.16468 -0.00003 0.00002 0.00004 107 2PZ 0.00001 0.00000 -0.00386 0.19811 -0.33055 108 3S 0.00005 0.00001 -0.07111 0.78021 -0.46140 109 3PX 0.00002 0.00000 -0.18441 1.04774 -0.20297 110 3PY 0.22176 0.09467 0.00005 -0.00004 -0.00007 111 3PZ -0.00001 0.00000 -0.21252 -0.33367 0.82839 112 4XX 0.00000 0.00000 -0.03272 0.00726 0.02790 113 4YY 0.00000 0.00000 0.00655 0.02639 -0.02150 114 4ZZ 0.00000 0.00000 0.01677 -0.02153 -0.02529 115 4XY -0.00374 0.00076 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 -0.00264 0.02221 -0.00460 117 4YZ -0.00409 -0.01369 0.00000 0.00000 0.00000 118 14 C 1S -0.01218 0.05475 -0.01212 0.01091 -0.00013 119 2S 0.05967 -0.09657 0.04821 -0.07627 -0.07176 120 2PX -0.21407 0.05055 -0.09987 -0.07885 -0.20202 121 2PY 0.00080 -0.02807 -0.07700 -0.11250 0.20984 122 2PZ 0.07689 -0.16600 0.17757 -0.09008 -0.18399 123 3S -0.22015 -1.15147 -0.08319 0.09763 0.19539 124 3PX -1.08401 -0.43358 0.20404 0.28715 0.30103 125 3PY -0.14042 -0.30462 0.12855 0.06892 -0.24328 126 3PZ 0.22000 -0.66177 -0.24467 -0.08056 0.36850 127 4XX 0.01260 0.00086 -0.00827 -0.00551 -0.03005 128 4YY -0.00113 0.00084 0.00329 -0.04179 0.02832 129 4ZZ -0.00836 -0.00380 -0.01194 0.04506 -0.01314 130 4XY 0.00012 0.00369 -0.01097 0.00444 0.00859 131 4XZ 0.00819 0.00656 0.00533 -0.00344 -0.00984 132 4YZ 0.00512 -0.00079 -0.01579 0.02437 0.02931 133 15 C 1S 0.01218 -0.05475 -0.01212 0.01090 -0.00013 134 2S -0.05968 0.09658 0.04820 -0.07626 -0.07176 135 2PX 0.21407 -0.05056 -0.09988 -0.07886 -0.20202 136 2PY 0.00081 -0.02808 0.07702 0.11251 -0.20982 137 2PZ -0.07690 0.16600 0.17756 -0.09006 -0.18401 138 3S 0.22015 1.15145 -0.08320 0.09760 0.19547 139 3PX 1.08403 0.43358 0.20410 0.28712 0.30099 140 3PY -0.14038 -0.30468 -0.12852 -0.06890 0.24323 141 3PZ -0.21999 0.66174 -0.24467 -0.08058 0.36857 142 4XX -0.01260 -0.00086 -0.00827 -0.00551 -0.03005 143 4YY 0.00112 -0.00084 0.00329 -0.04179 0.02832 144 4ZZ 0.00836 0.00380 -0.01194 0.04505 -0.01315 145 4XY 0.00012 0.00370 0.01097 -0.00444 -0.00860 146 4XZ -0.00819 -0.00657 0.00534 -0.00344 -0.00984 147 4YZ 0.00512 -0.00079 0.01579 -0.02437 -0.02930 148 16 H 1S 0.00000 0.00000 0.07935 0.01308 -0.14560 149 2S -0.00001 0.00000 0.19713 -0.17201 -0.19319 150 17 H 1S -0.01930 0.02231 -0.09524 0.11725 0.07778 151 2S 0.08349 -0.26657 0.00448 -0.22115 0.05190 152 18 H 1S 0.01931 -0.02231 -0.09524 0.11725 0.07777 153 2S -0.08352 0.26657 0.00447 -0.22116 0.05190 154 19 H 1S 0.00000 0.00000 -0.09609 0.15802 0.03276 155 2S -0.00001 -0.00001 0.01094 0.14639 0.10006 156 20 H 1S -0.01917 0.06420 0.05718 -0.08954 0.06931 157 2S 0.06999 -0.04084 -0.04134 -0.00618 0.03312 158 21 H 1S 0.01916 -0.06420 0.05719 -0.08954 0.06930 159 2S -0.06999 0.04082 -0.04131 -0.00618 0.03311 160 22 O 1S 0.02033 -0.01321 0.00537 -0.00185 -0.00812 161 2S 0.00392 0.03933 -0.10948 0.09494 -0.03249 162 2PX -0.06780 0.12081 -0.05620 -0.09191 -0.03017 163 2PY -0.02409 -0.01055 -0.01590 0.11844 -0.06069 164 2PZ 0.12961 -0.01655 0.03922 -0.04817 -0.08525 165 3S -0.46762 0.14080 0.27098 -0.38379 0.36614 166 3PX -0.28448 0.15304 0.10164 0.02084 -0.07461 167 3PY -0.03281 0.04793 0.00163 -0.21024 0.24147 168 3PZ 0.22407 0.03165 0.01280 -0.07602 -0.08676 169 4XX 0.01019 -0.01083 -0.00687 0.04791 -0.02350 170 4YY 0.01361 0.00897 -0.02873 -0.03682 0.03028 171 4ZZ 0.02086 0.00801 -0.03902 0.04439 -0.03057 172 4XY 0.00801 -0.01170 -0.00282 0.02083 -0.00366 173 4XZ -0.00701 -0.00374 -0.01049 0.02155 -0.02387 174 4YZ 0.00300 0.01102 -0.00658 -0.01791 0.01888 175 23 O 1S -0.02033 0.01321 0.00536 -0.00185 -0.00812 176 2S -0.00392 -0.03933 -0.10948 0.09495 -0.03249 177 2PX 0.06780 -0.12082 -0.05621 -0.09189 -0.03017 178 2PY -0.02408 -0.01056 0.01588 -0.11842 0.06070 179 2PZ -0.12961 0.01655 0.03921 -0.04816 -0.08525 180 3S 0.46760 -0.14078 0.27097 -0.38376 0.36615 181 3PX 0.28450 -0.15303 0.10166 0.02081 -0.07463 182 3PY -0.03278 0.04792 -0.00163 0.21024 -0.24147 183 3PZ -0.22406 -0.03165 0.01279 -0.07599 -0.08675 184 4XX -0.01019 0.01084 -0.00688 0.04792 -0.02350 185 4YY -0.01362 -0.00897 -0.02873 -0.03682 0.03029 186 4ZZ -0.02085 -0.00801 -0.03902 0.04439 -0.03057 187 4XY 0.00801 -0.01170 0.00282 -0.02082 0.00366 188 4XZ 0.00702 0.00375 -0.01048 0.02154 -0.02387 189 4YZ 0.00301 0.01102 0.00659 0.01790 -0.01889 71 72 73 74 75 V V V V V Eigenvalues -- 0.53134 0.54798 0.55662 0.56263 0.59280 1 1 C 1S 0.00294 -0.01535 -0.00698 0.00369 0.00566 2 2S 0.22470 -0.01342 0.19061 -0.12027 0.06108 3 2PX -0.05614 -0.01759 -0.01959 0.19953 0.16121 4 2PY -0.06655 0.00616 -0.09531 0.10837 -0.06142 5 2PZ -0.00619 -0.01024 0.33566 0.37100 0.22457 6 3S -0.42538 0.42644 -0.38540 0.23896 -0.15344 7 3PX 0.06178 -0.24928 0.14047 -0.11462 -0.18041 8 3PY 0.15910 0.21154 0.17284 -0.19947 0.09275 9 3PZ -0.05133 0.14734 -0.29767 -0.35470 -0.19106 10 4XX 0.03421 -0.00705 0.00906 -0.01294 0.01570 11 4YY 0.02171 -0.00185 0.01474 -0.00416 0.00165 12 4ZZ -0.00599 -0.00140 -0.00086 -0.00371 0.00190 13 4XY -0.01548 0.00185 0.02784 0.03037 -0.04171 14 4XZ -0.02484 0.00772 -0.00717 0.02502 -0.02034 15 4YZ -0.00043 0.00062 0.01530 0.01393 0.04133 16 2 C 1S 0.00294 0.01535 -0.00699 0.00369 0.00566 17 2S 0.22470 0.01344 0.19060 -0.12026 0.06108 18 2PX -0.05614 0.01759 -0.01959 0.19952 0.16118 19 2PY 0.06655 0.00617 0.09527 -0.10839 0.06145 20 2PZ -0.00618 0.01024 0.33569 0.37095 0.22453 21 3S -0.42539 -0.42646 -0.38537 0.23895 -0.15335 22 3PX 0.06181 0.24928 0.14044 -0.11463 -0.18050 23 3PY -0.15910 0.21156 -0.17279 0.19947 -0.09286 24 3PZ -0.05139 -0.14728 -0.29768 -0.35464 -0.19098 25 4XX 0.03421 0.00705 0.00906 -0.01294 0.01570 26 4YY 0.02171 0.00185 0.01474 -0.00415 0.00168 27 4ZZ -0.00599 0.00140 -0.00086 -0.00372 0.00188 28 4XY 0.01548 0.00185 -0.02784 -0.03038 0.04171 29 4XZ -0.02484 -0.00773 -0.00717 0.02502 -0.02034 30 4YZ 0.00044 0.00062 -0.01530 -0.01393 -0.04133 31 3 C 1S -0.00585 -0.01593 0.00224 -0.01044 0.02599 32 2S -0.00063 0.05478 -0.08662 0.12948 -0.23957 33 2PX 0.05524 0.02815 0.23890 -0.19939 0.15525 34 2PY 0.11863 -0.08327 0.10709 -0.15965 0.20780 35 2PZ -0.19663 0.05482 0.09767 -0.01375 -0.06326 36 3S 0.10347 0.18084 0.47913 -0.40716 0.69537 37 3PX 0.06726 0.08057 -0.22511 0.37447 -0.28625 38 3PY -0.23728 -0.09983 -0.47351 0.32031 -0.32087 39 3PZ 0.13289 0.04017 -0.16082 0.16762 0.17915 40 4XX 0.00349 0.00358 0.00626 0.01651 -0.02988 41 4YY 0.02957 -0.00565 -0.04159 -0.01779 0.04484 42 4ZZ -0.03676 0.00044 0.03316 0.00916 -0.01377 43 4XY -0.00298 -0.00894 -0.03442 0.00879 0.00122 44 4XZ -0.01416 0.00003 -0.02457 -0.00860 0.02253 45 4YZ 0.02993 0.00149 -0.01228 -0.01365 -0.01558 46 4 C 1S 0.00792 0.00548 -0.00167 0.00114 -0.00776 47 2S -0.00173 -0.01445 0.10463 -0.02962 0.08117 48 2PX 0.07087 -0.05339 0.03486 0.11187 -0.05473 49 2PY -0.28252 0.05767 -0.12418 -0.05528 0.17350 50 2PZ 0.10638 0.10908 -0.30999 0.00856 -0.22493 51 3S 0.02795 0.01374 -0.07974 0.02907 -0.41321 52 3PX -0.07141 -0.12346 -0.00914 -0.14370 0.07635 53 3PY 0.42743 -0.01500 0.24292 -0.02590 -0.25347 54 3PZ -0.11879 0.09776 0.43135 -0.09916 0.27691 55 4XX -0.00642 -0.01081 -0.03589 -0.02112 0.01279 56 4YY 0.04680 0.00615 0.04334 -0.00078 -0.01365 57 4ZZ -0.03170 0.01096 0.00991 0.01279 -0.01039 58 4XY 0.00835 0.00249 0.01673 0.02442 -0.00582 59 4XZ 0.02601 0.00617 0.02511 0.02759 -0.01255 60 4YZ 0.03230 -0.00059 -0.00482 -0.01560 0.05455 61 5 C 1S 0.00792 -0.00548 -0.00166 0.00114 -0.00776 62 2S -0.00172 0.01445 0.10463 -0.02963 0.08113 63 2PX 0.07086 0.05337 0.03484 0.11187 -0.05473 64 2PY 0.28251 0.05763 0.12422 0.05528 -0.17350 65 2PZ 0.10639 -0.10912 -0.30996 0.00855 -0.22494 66 3S 0.02792 -0.01375 -0.07974 0.02908 -0.41312 67 3PX -0.07135 0.12349 -0.00913 -0.14366 0.07636 68 3PY -0.42743 -0.01491 -0.24299 0.02593 0.25350 69 3PZ -0.11882 -0.09770 0.43130 -0.09912 0.27696 70 4XX -0.00642 0.01081 -0.03588 -0.02112 0.01278 71 4YY 0.04680 -0.00616 0.04333 -0.00079 -0.01364 72 4ZZ -0.03171 -0.01096 0.00991 0.01279 -0.01040 73 4XY -0.00836 0.00250 -0.01673 -0.02442 0.00583 74 4XZ 0.02601 -0.00616 0.02511 0.02759 -0.01254 75 4YZ -0.03228 -0.00059 0.00482 0.01560 -0.05455 76 6 C 1S -0.00585 0.01593 0.00223 -0.01044 0.02599 77 2S -0.00064 -0.05481 -0.08661 0.12948 -0.23955 78 2PX 0.05523 -0.02806 0.23892 -0.19940 0.15521 79 2PY -0.11861 -0.08328 -0.10708 0.15964 -0.20776 80 2PZ -0.19666 -0.05477 0.09764 -0.01370 -0.06325 81 3S 0.10347 -0.18075 0.47913 -0.40713 0.69531 82 3PX 0.06720 -0.08072 -0.22510 0.37446 -0.28618 83 3PY 0.23726 -0.09978 0.47352 -0.32029 0.32081 84 3PZ 0.13293 -0.04028 -0.16075 0.16757 0.17920 85 4XX 0.00349 -0.00359 0.00626 0.01651 -0.02988 86 4YY 0.02958 0.00565 -0.04159 -0.01779 0.04484 87 4ZZ -0.03676 -0.00043 0.03316 0.00916 -0.01377 88 4XY 0.00298 -0.00893 0.03443 -0.00879 -0.00122 89 4XZ -0.01417 -0.00003 -0.02457 -0.00861 0.02252 90 4YZ -0.02992 0.00150 0.01227 0.01365 0.01560 91 7 H 1S 0.13455 -0.02763 -0.02242 -0.15984 0.25869 92 2S 0.01847 0.17533 0.05992 -0.04499 -0.08624 93 8 H 1S 0.13455 0.02765 -0.02243 -0.15982 0.25872 94 2S 0.01846 -0.17532 0.05994 -0.04498 -0.08616 95 9 H 1S 0.08356 -0.02251 -0.13038 -0.11172 0.28018 96 2S -0.04600 0.09877 0.25479 -0.00780 -0.07774 97 10 H 1S 0.10137 0.02010 0.02324 0.07239 0.05995 98 2S -0.05381 0.01206 -0.06763 -0.00709 0.01449 99 11 H 1S 0.10137 -0.02009 0.02325 0.07239 0.05995 100 2S -0.05382 -0.01207 -0.06763 -0.00709 0.01449 101 12 H 1S 0.08357 0.02252 -0.13039 -0.11172 0.28018 102 2S -0.04601 -0.09877 0.25481 -0.00781 -0.07775 103 13 C 1S -0.01090 0.00000 0.00724 -0.01933 -0.01529 104 2S 0.21311 -0.00004 -0.03921 0.13122 0.08675 105 2PX 0.27902 -0.00003 -0.03770 0.12902 0.13767 106 2PY -0.00005 -0.90038 0.00006 -0.00007 0.00000 107 2PZ -0.43600 0.00004 0.09231 -0.22444 -0.00783 108 3S -0.45790 0.00006 -0.02820 -0.14923 -0.04440 109 3PX -0.73441 0.00007 0.05779 -0.19154 -0.17214 110 3PY 0.00008 1.59175 -0.00011 0.00012 -0.00001 111 3PZ 1.10299 -0.00010 -0.10568 0.57882 -0.07628 112 4XX 0.03062 -0.00001 -0.01382 0.01711 -0.03285 113 4YY -0.04325 0.00001 0.01420 -0.01767 0.00791 114 4ZZ -0.01642 0.00000 0.00697 -0.03156 0.00805 115 4XY 0.00001 0.05001 0.00000 0.00000 0.00000 116 4XZ -0.02566 0.00000 -0.00976 0.01069 0.00341 117 4YZ 0.00000 -0.04886 0.00000 0.00000 0.00000 118 14 C 1S 0.00129 -0.02850 -0.00130 -0.00611 -0.01793 119 2S -0.07339 0.11424 0.04369 -0.01657 0.16585 120 2PX 0.12297 -0.01153 0.06836 -0.31652 -0.05853 121 2PY 0.01964 0.22850 0.27853 -0.13954 -0.25833 122 2PZ -0.11581 0.05334 -0.04333 -0.00692 0.22262 123 3S 0.05174 0.09741 -0.05005 0.15728 -0.46117 124 3PX -0.19554 -0.24570 -0.17888 0.43920 -0.07751 125 3PY 0.06129 -0.10455 -0.47720 0.20728 0.29158 126 3PZ 0.23835 0.04283 0.00978 0.04986 -0.32255 127 4XX -0.01318 0.00305 -0.01202 0.00582 -0.00325 128 4YY -0.00880 -0.01600 0.06323 -0.02486 -0.00102 129 4ZZ 0.00743 0.00559 -0.03724 0.00293 -0.00410 130 4XY 0.02966 0.01445 0.01054 -0.04365 0.02825 131 4XZ 0.01327 0.01008 -0.04539 0.02224 -0.01384 132 4YZ 0.01500 -0.00798 0.00382 -0.02630 0.01355 133 15 C 1S 0.00130 0.02850 -0.00130 -0.00610 -0.01793 134 2S -0.07341 -0.11424 0.04372 -0.01660 0.16585 135 2PX 0.12298 0.01155 0.06836 -0.31647 -0.05843 136 2PY -0.01959 0.22843 -0.27857 0.13959 0.25828 137 2PZ -0.11580 -0.05334 -0.04334 -0.00695 0.22264 138 3S 0.05175 -0.09746 -0.05012 0.15740 -0.46114 139 3PX -0.19554 0.24567 -0.17891 0.43911 -0.07783 140 3PY -0.06130 -0.10443 0.47726 -0.20735 -0.29152 141 3PZ 0.23835 -0.04284 0.00978 0.04995 -0.32255 142 4XX -0.01318 -0.00305 -0.01202 0.00582 -0.00324 143 4YY -0.00879 0.01602 0.06323 -0.02485 -0.00102 144 4ZZ 0.00742 -0.00560 -0.03724 0.00294 -0.00410 145 4XY -0.02966 0.01445 -0.01054 0.04365 -0.02825 146 4XZ 0.01327 -0.01009 -0.04539 0.02224 -0.01384 147 4YZ -0.01500 -0.00799 -0.00381 0.02630 -0.01355 148 16 H 1S -0.21628 0.00003 0.04265 -0.15657 0.01521 149 2S -0.27526 0.00003 -0.01218 -0.23883 0.05658 150 17 H 1S 0.15699 -0.03340 -0.06938 -0.10697 -0.04929 151 2S 0.08042 0.02759 -0.01978 0.07977 -0.01557 152 18 H 1S 0.15699 0.03341 -0.06938 -0.10696 -0.04929 153 2S 0.08042 -0.02764 -0.01980 0.07978 -0.01558 154 19 H 1S -0.05444 0.00000 -0.02684 0.02015 -0.11799 155 2S -0.09545 0.00002 0.06702 0.01313 0.02176 156 20 H 1S -0.04200 -0.05842 -0.19607 -0.11137 0.10636 157 2S 0.05585 -0.20381 0.07128 0.15295 -0.01523 158 21 H 1S -0.04199 0.05842 -0.19607 -0.11136 0.10636 159 2S 0.05587 0.20379 0.07125 0.15299 -0.01521 160 22 O 1S -0.00618 0.00513 0.00033 0.00015 0.01112 161 2S -0.08347 -0.10622 0.01310 -0.13115 -0.05139 162 2PX 0.03533 -0.00221 0.00196 -0.08398 -0.01052 163 2PY -0.07350 -0.22518 0.12234 -0.13736 -0.08285 164 2PZ -0.12906 -0.04073 -0.00083 -0.06721 0.06634 165 3S 0.45937 0.51959 -0.14918 0.52553 0.12265 166 3PX -0.05491 -0.23158 -0.05914 0.04685 0.03842 167 3PY 0.21301 0.12530 0.02547 0.13978 -0.00053 168 3PZ -0.01487 0.21287 0.03296 -0.03132 0.01299 169 4XX -0.05105 -0.01919 -0.00909 -0.02140 0.02842 170 4YY 0.02444 0.00503 0.00339 -0.01577 -0.01141 171 4ZZ -0.03755 -0.02000 -0.00260 -0.04109 -0.01115 172 4XY -0.02061 -0.05271 -0.00792 0.00726 -0.00427 173 4XZ -0.00033 -0.03331 0.01181 -0.03435 -0.02315 174 4YZ 0.02346 0.05222 -0.00050 0.00404 0.00400 175 23 O 1S -0.00618 -0.00513 0.00033 0.00015 0.01112 176 2S -0.08346 0.10626 0.01308 -0.13112 -0.05139 177 2PX 0.03532 0.00222 0.00195 -0.08397 -0.01051 178 2PY 0.07348 -0.22524 -0.12231 0.13732 0.08282 179 2PZ -0.12905 0.04074 -0.00085 -0.06720 0.06634 180 3S 0.45929 -0.51976 -0.14907 0.52536 0.12250 181 3PX -0.05487 0.23157 -0.05917 0.04686 0.03836 182 3PY -0.21300 0.12536 -0.02550 -0.13975 0.00057 183 3PZ -0.01489 -0.21286 0.03299 -0.03134 0.01303 184 4XX -0.05104 0.01920 -0.00910 -0.02139 0.02841 185 4YY 0.02444 -0.00504 0.00339 -0.01577 -0.01141 186 4ZZ -0.03755 0.02001 -0.00260 -0.04108 -0.01115 187 4XY 0.02060 -0.05271 0.00792 -0.00726 0.00428 188 4XZ -0.00033 0.03331 0.01181 -0.03434 -0.02313 189 4YZ -0.02346 0.05223 0.00049 -0.00403 -0.00400 76 77 78 79 80 V V V V V Eigenvalues -- 0.59885 0.60438 0.62275 0.63955 0.64066 1 1 C 1S 0.02048 -0.00920 -0.00847 -0.00281 -0.02957 2 2S -0.02810 0.02992 0.11515 -0.06216 0.00229 3 2PX -0.02950 -0.16700 -0.29433 0.01141 -0.19804 4 2PY -0.23561 0.02621 -0.08492 0.17385 -0.12569 5 2PZ -0.13803 -0.32255 -0.16376 -0.22468 0.12100 6 3S 0.26777 0.22081 -0.40990 0.16586 -0.15007 7 3PX -0.34845 0.11475 0.58416 0.11467 0.29281 8 3PY 0.39238 0.22796 0.09296 -0.00040 0.14019 9 3PZ 0.24512 0.37538 0.12936 0.14213 -0.28218 10 4XX -0.00216 0.01588 0.03297 0.00216 -0.06091 11 4YY 0.06733 -0.00606 0.00801 -0.04184 -0.00174 12 4ZZ -0.02603 -0.00762 -0.03771 0.01907 0.02316 13 4XY 0.00551 0.00081 -0.03085 -0.00759 0.01230 14 4XZ -0.03054 0.01285 0.05844 -0.00698 0.02689 15 4YZ -0.00410 0.01068 -0.00837 0.00442 -0.00490 16 2 C 1S -0.02048 0.00919 -0.00847 0.00277 -0.02958 17 2S 0.02811 -0.02996 0.11516 0.06216 0.00219 18 2PX 0.02956 0.16701 -0.29433 -0.01165 -0.19803 19 2PY -0.23562 0.02618 0.08495 0.17397 0.12544 20 2PZ 0.13810 0.32259 -0.16373 0.22485 0.12069 21 3S -0.26783 -0.22079 -0.40994 -0.16606 -0.14978 22 3PX 0.34842 -0.11477 0.58420 -0.11431 0.29289 23 3PY 0.39241 0.22799 -0.09295 -0.00055 -0.14012 24 3PZ -0.24518 -0.37539 0.12931 -0.14247 -0.28193 25 4XX 0.00215 -0.01588 0.03297 -0.00224 -0.06090 26 4YY -0.06733 0.00605 0.00802 0.04183 -0.00179 27 4ZZ 0.02603 0.00762 -0.03770 -0.01904 0.02318 28 4XY 0.00552 0.00081 0.03084 -0.00761 -0.01230 29 4XZ 0.03054 -0.01285 0.05845 0.00701 0.02688 30 4YZ -0.00412 0.01067 0.00838 0.00443 0.00490 31 3 C 1S -0.01356 -0.00902 0.01267 0.01821 0.03071 32 2S 0.07965 -0.04591 -0.14274 -0.22081 -0.23790 33 2PX -0.31828 0.27147 -0.24291 0.13122 -0.17251 34 2PY -0.08677 0.05467 0.13382 0.20293 0.07668 35 2PZ 0.15019 0.35020 -0.14606 -0.13838 -0.00276 36 3S -0.27249 0.40622 0.60876 1.00570 0.81372 37 3PX 0.42233 -0.48345 0.44963 -0.41715 0.37418 38 3PY 0.15837 -0.38871 -0.46651 -0.64395 -0.12144 39 3PZ 0.07859 -0.29279 0.14606 0.60189 0.00208 40 4XX -0.01650 0.00087 -0.01989 -0.00764 0.04207 41 4YY 0.00659 -0.00682 -0.01292 -0.01129 -0.03832 42 4ZZ 0.00341 0.00380 0.04068 0.03105 0.00974 43 4XY -0.02651 -0.00545 0.00018 -0.00720 0.02055 44 4XZ -0.01232 0.00255 -0.03768 -0.01497 0.00309 45 4YZ -0.02483 -0.01719 0.00320 -0.04444 -0.00172 46 4 C 1S 0.01464 0.01590 -0.01195 -0.02901 -0.01252 47 2S -0.09149 -0.14265 0.11442 0.35952 0.03149 48 2PX -0.02522 -0.03155 0.14884 0.02576 0.09401 49 2PY 0.06610 0.17644 -0.02604 -0.34084 0.24149 50 2PZ -0.01554 -0.07241 -0.36475 -0.44731 -0.11383 51 3S 0.18465 0.31610 -0.05305 -1.34286 -0.26816 52 3PX 0.17768 -0.00262 -0.26439 -0.06450 -0.15935 53 3PY -0.14990 -0.32994 0.23030 0.83527 -0.38810 54 3PZ 0.23400 0.29428 0.69641 1.47264 0.13253 55 4XX -0.02893 -0.04022 -0.03248 0.00898 0.02514 56 4YY 0.00656 0.01796 0.04349 -0.02866 -0.03281 57 4ZZ 0.02458 0.01444 0.00067 0.01334 -0.01126 58 4XY -0.00323 -0.00029 0.00934 -0.00076 0.01884 59 4XZ -0.00870 -0.00264 0.01080 0.01160 0.02050 60 4YZ -0.00043 -0.00953 0.02304 0.00917 0.00130 61 5 C 1S -0.01464 -0.01590 -0.01195 0.02900 -0.01255 62 2S 0.09150 0.14264 0.11443 -0.35949 0.03190 63 2PX 0.02522 0.03155 0.14883 -0.02563 0.09405 64 2PY 0.06607 0.17642 0.02612 -0.34119 -0.24112 65 2PZ 0.01551 0.07243 -0.36476 0.44715 -0.11440 66 3S -0.18476 -0.31611 -0.05309 1.34256 -0.26967 67 3PX -0.17768 0.00264 -0.26432 0.06424 -0.15948 68 3PY -0.14982 -0.32989 -0.23046 0.83591 0.38719 69 3PZ -0.23399 -0.29432 0.69643 -1.47239 0.13431 70 4XX 0.02894 0.04022 -0.03248 -0.00895 0.02515 71 4YY -0.00656 -0.01796 0.04349 0.02862 -0.03284 72 4ZZ -0.02458 -0.01444 0.00067 -0.01335 -0.01125 73 4XY -0.00323 -0.00029 -0.00935 -0.00078 -0.01884 74 4XZ 0.00871 0.00264 0.01079 -0.01157 0.02052 75 4YZ -0.00044 -0.00954 -0.02303 0.00918 -0.00131 76 6 C 1S 0.01357 0.00902 0.01267 -0.01818 0.03073 77 2S -0.07969 0.04590 -0.14274 0.22054 -0.23816 78 2PX 0.31825 -0.27152 -0.24292 -0.13146 -0.17233 79 2PY -0.08678 0.05470 -0.13382 0.20282 -0.07692 80 2PZ -0.15023 -0.35019 -0.14606 0.13841 -0.00293 81 3S 0.27262 -0.40621 0.60874 -1.00474 0.81499 82 3PX -0.42225 0.48355 0.44961 0.41768 0.37370 83 3PY 0.15843 -0.38875 0.46652 -0.64371 0.12224 84 3PZ -0.07849 0.29275 0.14610 -0.60201 0.00277 85 4XX 0.01649 -0.00087 -0.01989 0.00769 0.04207 86 4YY -0.00657 0.00683 -0.01292 0.01125 -0.03833 87 4ZZ -0.00342 -0.00380 0.04068 -0.03104 0.00978 88 4XY -0.02651 -0.00545 -0.00018 -0.00723 -0.02054 89 4XZ 0.01232 -0.00255 -0.03768 0.01497 0.00306 90 4YZ -0.02483 -0.01718 -0.00321 -0.04443 0.00177 91 7 H 1S 0.14214 -0.02583 -0.04707 -0.06553 -0.26527 92 2S 0.22277 0.06871 -0.14433 -0.09532 0.01643 93 8 H 1S -0.14210 0.02581 -0.04706 0.06520 -0.26536 94 2S -0.22282 -0.06871 -0.14435 0.09533 0.01634 95 9 H 1S 0.00082 -0.04180 0.03436 0.05668 -0.00313 96 2S -0.04230 0.10426 0.19774 0.20163 0.08361 97 10 H 1S -0.06798 0.04118 -0.09859 -0.07294 0.06163 98 2S -0.12469 0.09689 -0.16479 -0.32483 -0.00863 99 11 H 1S 0.06802 -0.04117 -0.09860 0.07302 0.06157 100 2S 0.12469 -0.09690 -0.16481 0.32481 -0.00900 101 12 H 1S -0.00075 0.04183 0.03435 -0.05668 -0.00304 102 2S 0.04227 -0.10429 0.19773 -0.20153 0.08386 103 13 C 1S 0.00000 0.00000 0.00173 -0.00001 -0.00801 104 2S 0.00003 0.00001 0.11157 -0.00003 -0.04059 105 2PX 0.00003 0.00001 -0.03330 0.00004 0.05417 106 2PY 0.02303 -0.08388 -0.00001 -0.06325 0.00001 107 2PZ 0.00001 -0.00001 -0.01291 0.00000 -0.00551 108 3S -0.00002 0.00000 -0.19662 0.00012 0.18920 109 3PX -0.00005 -0.00002 0.27373 -0.00027 -0.39747 110 3PY 0.05548 0.08598 0.00003 0.21862 -0.00010 111 3PZ -0.00002 0.00002 -0.13675 0.00021 0.37258 112 4XX 0.00000 0.00000 0.00889 0.00002 0.02994 113 4YY 0.00000 0.00000 -0.00011 -0.00001 -0.01401 114 4ZZ 0.00000 0.00000 0.00677 -0.00002 -0.03010 115 4XY -0.02912 -0.00693 0.00000 -0.02016 0.00002 116 4XZ 0.00000 0.00000 0.03744 -0.00003 -0.04131 117 4YZ 0.01312 -0.00508 0.00000 -0.00640 0.00000 118 14 C 1S -0.01082 0.01792 0.00126 0.00729 -0.01345 119 2S -0.00089 -0.36377 0.11403 -0.09686 -0.09203 120 2PX 0.51457 0.06085 -0.21992 0.05007 0.45576 121 2PY 0.18443 -0.39000 -0.07611 0.19172 -0.17058 122 2PZ -0.02327 -0.01567 0.05514 -0.12406 -0.00108 123 3S -0.15728 1.76655 -0.28766 0.26833 0.23168 124 3PX -1.42361 -0.14538 0.47523 -0.36590 -0.73538 125 3PY -0.36866 1.19388 0.16478 -0.50354 0.20331 126 3PZ -0.00962 0.43875 0.01014 0.25912 0.00042 127 4XX 0.02327 -0.00084 -0.01794 0.02772 0.00613 128 4YY -0.01787 0.03385 -0.00677 -0.02061 -0.03561 129 4ZZ 0.00883 -0.01945 0.01585 0.01065 0.01328 130 4XY 0.01121 0.00258 -0.02870 0.00757 0.02295 131 4XZ -0.02757 0.03285 0.00867 0.02801 0.01171 132 4YZ 0.00462 -0.00966 0.01719 0.00053 -0.02665 133 15 C 1S 0.01081 -0.01792 0.00127 -0.00731 -0.01344 134 2S 0.00092 0.36377 0.11401 0.09674 -0.09215 135 2PX -0.51461 -0.06086 -0.21992 -0.04952 0.45582 136 2PY 0.18447 -0.38999 0.07613 0.19190 0.17033 137 2PZ 0.02330 0.01564 0.05515 0.12406 -0.00120 138 3S 0.15726 -1.76652 -0.28760 -0.26800 0.23202 139 3PX 1.42364 0.14540 0.47527 0.36502 -0.73584 140 3PY -0.36868 1.19390 -0.16485 -0.50372 -0.20267 141 3PZ 0.00961 -0.43863 0.01011 -0.25912 0.00068 142 4XX -0.02327 0.00085 -0.01794 -0.02771 0.00617 143 4YY 0.01786 -0.03385 -0.00676 0.02056 -0.03564 144 4ZZ -0.00883 0.01944 0.01585 -0.01064 0.01329 145 4XY 0.01120 0.00258 0.02870 0.00754 -0.02296 146 4XZ 0.02757 -0.03285 0.00867 -0.02799 0.01174 147 4YZ 0.00462 -0.00967 -0.01720 0.00056 0.02664 148 16 H 1S 0.00000 0.00000 0.12439 -0.00016 -0.26847 149 2S 0.00001 -0.00001 0.05293 -0.00007 -0.14476 150 17 H 1S 0.01519 0.13690 0.15067 -0.03468 -0.08147 151 2S -0.15849 0.25767 0.10200 -0.15265 -0.03262 152 18 H 1S -0.01519 -0.13689 0.15068 0.03459 -0.08153 153 2S 0.15850 -0.25767 0.10199 0.15260 -0.03280 154 19 H 1S -0.00002 0.00000 0.12942 -0.00005 -0.07115 155 2S -0.00001 0.00000 0.11489 -0.00015 -0.22512 156 20 H 1S 0.03001 -0.05106 -0.17733 -0.17330 -0.04299 157 2S 0.12439 -0.00198 -0.16002 -0.27022 0.04849 158 21 H 1S -0.02999 0.05106 -0.17732 0.17324 -0.04321 159 2S -0.12437 0.00200 -0.16001 0.27029 0.04818 160 22 O 1S 0.01058 -0.00165 -0.00859 0.00403 0.00324 161 2S -0.03015 0.08380 0.07403 -0.02475 -0.02438 162 2PX 0.05590 0.05871 -0.04713 0.01798 0.09005 163 2PY 0.14271 -0.02416 -0.12522 0.03652 0.01996 164 2PZ -0.03992 -0.00940 0.01274 -0.00443 -0.01611 165 3S -0.51621 -0.28460 0.15062 -0.17213 -0.16499 166 3PX -0.19335 -0.08943 0.11655 -0.13425 -0.09261 167 3PY -0.08868 -0.11196 0.06871 -0.00314 -0.07309 168 3PZ 0.16119 0.01423 -0.08233 0.08420 0.08449 169 4XX -0.05112 0.01155 0.04904 -0.04536 -0.04254 170 4YY 0.00503 0.00675 0.01410 0.00474 -0.00026 171 4ZZ -0.00522 0.03573 0.01167 0.00899 0.00862 172 4XY -0.01998 -0.02538 0.01815 -0.00830 -0.01074 173 4XZ 0.06070 0.00214 -0.02610 0.01410 0.02894 174 4YZ 0.01490 0.01374 0.00246 0.00767 0.00901 175 23 O 1S -0.01058 0.00165 -0.00859 -0.00403 0.00324 176 2S 0.03015 -0.08380 0.07403 0.02471 -0.02441 177 2PX -0.05590 -0.05871 -0.04714 -0.01786 0.09009 178 2PY 0.14273 -0.02415 0.12521 0.03650 -0.02003 179 2PZ 0.03995 0.00940 0.01274 0.00441 -0.01608 180 3S 0.51624 0.28463 0.15063 0.17192 -0.16526 181 3PX 0.19336 0.08943 0.11657 0.13413 -0.09279 182 3PY -0.08868 -0.11197 -0.06869 -0.00305 0.07310 183 3PZ -0.16118 -0.01423 -0.08234 -0.08409 0.08458 184 4XX 0.05113 -0.01155 0.04905 0.04531 -0.04260 185 4YY -0.00503 -0.00675 0.01409 -0.00474 -0.00025 186 4ZZ 0.00521 -0.03573 0.01166 -0.00898 0.00863 187 4XY -0.01997 -0.02538 -0.01815 -0.00828 0.01074 188 4XZ -0.06071 -0.00214 -0.02610 -0.01407 0.02895 189 4YZ 0.01490 0.01374 -0.00247 0.00766 -0.00901 81 82 83 84 85 V V V V V Eigenvalues -- 0.66156 0.67636 0.67880 0.71030 0.71290 1 1 C 1S -0.01115 0.01603 -0.05346 0.00095 -0.03458 2 2S 0.02935 0.14255 0.20604 -0.04191 0.06878 3 2PX 0.02620 -0.05514 -0.22097 0.13725 0.29712 4 2PY -0.11722 -0.14412 0.03259 -0.00609 0.15155 5 2PZ 0.25202 0.23132 -0.13034 0.06295 0.45952 6 3S -0.68929 -0.32184 -0.35529 0.35607 0.09181 7 3PX 0.21087 0.18527 0.43635 -0.56863 -0.53035 8 3PY 0.28434 0.13515 0.43986 0.03289 0.41589 9 3PZ -0.54608 -0.40919 0.18753 -0.13805 -1.12451 10 4XX -0.04912 0.01019 -0.03370 -0.00171 -0.03267 11 4YY -0.00968 0.03586 -0.01758 -0.00957 -0.03371 12 4ZZ 0.03790 0.00313 0.01975 0.01616 0.03688 13 4XY -0.04639 -0.00463 -0.00487 0.02500 -0.00637 14 4XZ 0.00215 -0.02082 0.04947 -0.03248 0.00413 15 4YZ 0.04285 -0.00235 0.00787 -0.01102 -0.01082 16 2 C 1S -0.01115 -0.01603 0.05346 0.00094 0.03458 17 2S 0.02934 -0.14254 -0.20607 -0.04190 -0.06883 18 2PX 0.02618 0.05514 0.22100 0.13736 -0.29706 19 2PY 0.11723 -0.14410 0.03257 0.00602 0.15159 20 2PZ 0.25201 -0.23136 0.13035 0.06308 -0.45949 21 3S -0.68925 0.32180 0.35539 0.35612 -0.09162 22 3PX 0.21085 -0.18523 -0.43643 -0.56881 0.53013 23 3PY -0.28430 0.13510 0.43989 -0.03303 0.41579 24 3PZ -0.54608 0.40923 -0.18746 -0.13838 1.12455 25 4XX -0.04912 -0.01018 0.03370 -0.00172 0.03267 26 4YY -0.00966 -0.03586 0.01757 -0.00959 0.03370 27 4ZZ 0.03789 -0.00313 -0.01975 0.01617 -0.03688 28 4XY 0.04639 -0.00463 -0.00487 -0.02500 -0.00638 29 4XZ 0.00215 0.02083 -0.04947 -0.03248 -0.00413 30 4YZ -0.04286 -0.00235 0.00788 0.01102 -0.01081 31 3 C 1S -0.00582 -0.02104 -0.01918 0.00540 -0.00360 32 2S -0.00630 0.07179 0.21985 0.07151 0.00209 33 2PX -0.48950 -0.09758 0.31212 -0.05580 0.23372 34 2PY 0.16054 0.08705 -0.23357 -0.08563 -0.05136 35 2PZ 0.05582 -0.02871 -0.20696 -0.62060 0.07665 36 3S 0.00600 -0.46801 -1.27255 -0.33651 0.05815 37 3PX 1.27467 0.16434 -0.51743 0.16303 -0.90807 38 3PY -0.52728 -0.27755 0.75540 0.35814 -0.01302 39 3PZ -0.07845 0.18456 0.47091 1.67736 0.04158 40 4XX -0.01142 -0.02645 0.01017 -0.00420 -0.01912 41 4YY 0.04404 -0.00685 0.00940 -0.02105 0.00138 42 4ZZ -0.03963 0.01812 -0.03946 0.03407 0.01773 43 4XY -0.01248 0.00103 -0.00212 -0.01691 -0.01056 44 4XZ -0.00209 0.01284 -0.00657 0.01329 -0.02319 45 4YZ 0.00075 -0.01018 0.00545 -0.00410 -0.00424 46 4 C 1S 0.01163 -0.01608 -0.00666 -0.01918 0.00704 47 2S -0.02430 0.20835 -0.04162 0.06876 -0.00890 48 2PX -0.09625 -0.05411 -0.00408 -0.07533 0.04791 49 2PY -0.14408 -0.46705 -0.24470 0.25763 0.14543 50 2PZ 0.09585 0.06606 0.33501 -0.12314 -0.06910 51 3S 0.04671 -0.91928 0.00866 -0.85234 0.10087 52 3PX 0.02663 0.09347 0.02729 0.05762 -0.01296 53 3PY 0.24917 1.28336 0.19591 -0.59763 -0.32181 54 3PZ -0.13989 0.37161 -0.93499 0.46717 0.39043 55 4XX -0.00502 0.00804 0.01737 0.03565 -0.01177 56 4YY 0.01259 -0.04276 -0.02548 -0.01334 0.01370 57 4ZZ -0.00239 0.03428 -0.00512 -0.05400 0.01013 58 4XY -0.00258 -0.00089 0.00080 -0.02445 -0.00337 59 4XZ -0.00871 -0.02636 0.01764 -0.01994 -0.01590 60 4YZ 0.02859 -0.00455 0.00834 0.00244 -0.00239 61 5 C 1S 0.01163 0.01608 0.00666 -0.01917 -0.00705 62 2S -0.02431 -0.20836 0.04163 0.06874 0.00892 63 2PX -0.09625 0.05414 0.00408 -0.07529 -0.04794 64 2PY 0.14407 -0.46699 -0.24468 -0.25769 0.14533 65 2PZ 0.09583 -0.06611 -0.33506 -0.12317 0.06906 66 3S 0.04671 0.91935 -0.00868 -0.85224 -0.10113 67 3PX 0.02667 -0.09357 -0.02726 0.05759 0.01300 68 3PY -0.24919 1.28332 0.19583 0.59778 -0.32158 69 3PZ -0.13978 -0.37146 0.93506 0.46724 -0.39026 70 4XX -0.00503 -0.00805 -0.01737 0.03564 0.01178 71 4YY 0.01260 0.04277 0.02548 -0.01334 -0.01370 72 4ZZ -0.00239 -0.03428 0.00512 -0.05401 -0.01014 73 4XY 0.00258 -0.00090 0.00081 0.02445 -0.00337 74 4XZ -0.00872 0.02636 -0.01764 -0.01994 0.01589 75 4YZ -0.02858 -0.00454 0.00834 -0.00243 -0.00240 76 6 C 1S -0.00582 0.02103 0.01918 0.00540 0.00360 77 2S -0.00632 -0.07178 -0.21985 0.07151 -0.00207 78 2PX -0.48951 0.09757 -0.31208 -0.05573 -0.23373 79 2PY -0.16059 0.08704 -0.23360 0.08574 -0.05134 80 2PZ 0.05586 0.02874 0.20691 -0.62058 -0.07687 81 3S 0.00607 0.46796 1.27256 -0.33657 -0.05828 82 3PX 1.27467 -0.16431 0.51728 0.16278 0.90810 83 3PY 0.52740 -0.27748 0.75543 -0.35842 -0.01311 84 3PZ -0.07845 -0.18465 -0.47077 1.67736 -0.04101 85 4XX -0.01143 0.02644 -0.01017 -0.00420 0.01911 86 4YY 0.04404 0.00686 -0.00941 -0.02105 -0.00138 87 4ZZ -0.03962 -0.01812 0.03946 0.03407 -0.01772 88 4XY 0.01248 0.00103 -0.00212 0.01691 -0.01056 89 4XZ -0.00209 -0.01284 0.00657 0.01328 0.02319 90 4YZ -0.00073 -0.01018 0.00545 0.00409 -0.00424 91 7 H 1S 0.01093 0.09551 -0.14864 0.05625 -0.14690 92 2S -0.13767 -0.09097 0.23447 0.20287 0.20306 93 8 H 1S 0.01096 -0.09549 0.14864 0.05619 0.14691 94 2S -0.13767 0.09093 -0.23445 0.20296 -0.20299 95 9 H 1S 0.11121 -0.22006 -0.08002 -0.07593 0.03235 96 2S 0.07342 0.07547 -0.23169 -0.04400 0.02135 97 10 H 1S 0.04261 -0.21662 0.10548 -0.19053 -0.03622 98 2S -0.01771 -0.23760 0.09725 0.05104 0.00258 99 11 H 1S 0.04258 0.21663 -0.10552 -0.19052 0.03615 100 2S -0.01774 0.23759 -0.09725 0.05108 -0.00260 101 12 H 1S 0.11120 0.22007 0.08002 -0.07590 -0.03237 102 2S 0.07344 -0.07546 0.23168 -0.04403 -0.02139 103 13 C 1S 0.01606 0.00000 0.00000 0.01420 0.00000 104 2S 0.09685 0.00000 -0.00002 0.02185 -0.00001 105 2PX 0.01119 0.00000 -0.00001 -0.11721 -0.00001 106 2PY -0.00001 -0.12336 0.10700 0.00000 -0.03681 107 2PZ 0.18423 0.00001 -0.00002 -0.10605 -0.00002 108 3S -0.38255 -0.00001 0.00004 -0.16978 0.00002 109 3PX -0.04646 0.00002 0.00000 0.38601 0.00003 110 3PY 0.00001 0.20412 -0.18261 -0.00002 0.23005 111 3PZ -0.52619 -0.00006 0.00005 0.22883 0.00005 112 4XX 0.01160 -0.00001 0.00000 0.02520 0.00000 113 4YY 0.00490 0.00000 -0.00001 0.00964 0.00000 114 4ZZ 0.02160 0.00001 0.00000 -0.00750 0.00000 115 4XY 0.00000 0.00892 -0.01917 0.00001 -0.03065 116 4XZ 0.01543 0.00000 0.00000 0.00343 0.00000 117 4YZ 0.00000 -0.01532 -0.00068 0.00000 -0.00441 118 14 C 1S 0.01244 0.00634 -0.01663 0.01036 -0.01235 119 2S -0.04239 -0.05358 0.06351 -0.08614 -0.12015 120 2PX 0.01328 0.13434 0.24376 0.00458 0.21780 121 2PY 0.22644 -0.36966 0.06752 0.20317 -0.12114 122 2PZ -0.10299 0.11645 0.02657 -0.04425 -0.14799 123 3S 0.79470 0.57656 -0.14141 0.89641 1.11999 124 3PX -0.13813 -0.27416 -1.02233 0.27707 -1.17389 125 3PY -0.65480 1.18419 -0.25714 -0.48544 0.15896 126 3PZ 0.42275 -0.20597 0.13445 0.14158 0.75703 127 4XX 0.03250 -0.03763 0.01631 0.03542 0.04571 128 4YY 0.02407 0.03172 -0.00274 0.01591 0.00801 129 4ZZ -0.00484 0.01749 -0.00866 -0.01778 -0.01528 130 4XY 0.00312 0.01637 0.00101 -0.02824 0.00165 131 4XZ 0.02255 0.00016 -0.01593 0.02035 0.01518 132 4YZ 0.01817 0.00564 -0.00531 -0.01750 -0.01276 133 15 C 1S 0.01244 -0.00634 0.01663 0.01036 0.01235 134 2S -0.04241 0.05360 -0.06351 -0.08617 0.12007 135 2PX 0.01331 -0.13441 -0.24373 0.00467 -0.21782 136 2PY -0.22643 -0.36967 0.06754 -0.20313 -0.12124 137 2PZ -0.10301 -0.11649 -0.02657 -0.04432 0.14795 138 3S 0.79480 -0.57660 0.14139 0.89674 -1.11960 139 3PX -0.13827 0.27426 1.02229 0.27657 1.17403 140 3PY 0.65472 1.18419 -0.25714 0.48544 0.15924 141 3PZ 0.42281 0.20608 -0.13447 0.14189 -0.75692 142 4XX 0.03250 0.03763 -0.01631 0.03544 -0.04569 143 4YY 0.02407 -0.03172 0.00273 0.01591 -0.00801 144 4ZZ -0.00483 -0.01749 0.00865 -0.01778 0.01527 145 4XY -0.00312 0.01637 0.00101 0.02824 0.00166 146 4XZ 0.02255 -0.00015 0.01593 0.02035 -0.01517 147 4YZ -0.01817 0.00563 -0.00531 0.01751 -0.01277 148 16 H 1S 0.15908 0.00003 -0.00002 0.02915 -0.00001 149 2S 0.33371 0.00003 -0.00003 -0.07759 -0.00002 150 17 H 1S 0.11804 0.15274 -0.07180 0.02058 -0.13087 151 2S -0.07605 0.00077 0.03746 -0.02287 0.20867 152 18 H 1S 0.11805 -0.15271 0.07178 0.02051 0.13091 153 2S -0.07606 -0.00078 -0.03746 -0.02280 -0.20872 154 19 H 1S 0.07771 0.00000 -0.00001 0.12955 -0.00001 155 2S -0.09696 0.00001 -0.00001 0.20857 0.00002 156 20 H 1S 0.14107 -0.06655 -0.04176 0.00476 -0.00254 157 2S 0.03042 -0.26650 0.11392 -0.10868 -0.07595 158 21 H 1S 0.14107 0.06653 0.04176 0.00477 0.00251 159 2S 0.03042 0.26649 -0.11393 -0.10866 0.07591 160 22 O 1S -0.00035 -0.00643 0.00845 -0.00095 0.01419 161 2S 0.17245 0.03981 0.09307 0.05561 0.00193 162 2PX 0.12198 -0.02646 0.12576 -0.03176 0.07975 163 2PY -0.02321 -0.09069 0.04291 0.07779 0.06060 164 2PZ 0.13574 -0.08048 0.13084 -0.02168 0.08138 165 3S -0.55409 0.07596 -0.63629 -0.16922 -0.65797 166 3PX -0.19094 0.07198 -0.19998 -0.09953 -0.36800 167 3PY 0.03471 -0.00485 -0.06391 0.01530 -0.12801 168 3PZ 0.03533 0.06022 0.02405 -0.02458 0.12760 169 4XX 0.01001 0.03235 0.00065 -0.00510 -0.04684 170 4YY 0.05533 -0.00983 0.03523 0.02393 0.00296 171 4ZZ 0.06211 0.01122 0.03338 0.01205 0.03329 172 4XY 0.00926 -0.01952 0.00906 -0.00338 -0.02128 173 4XZ -0.00155 0.00328 0.00887 0.00688 0.01893 174 4YZ 0.00814 0.02014 0.00980 0.00545 0.01823 175 23 O 1S -0.00035 0.00643 -0.00845 -0.00094 -0.01419 176 2S 0.17244 -0.03981 -0.09309 0.05561 -0.00195 177 2PX 0.12197 0.02645 -0.12575 -0.03172 -0.07975 178 2PY 0.02319 -0.09068 0.04292 -0.07782 0.06057 179 2PZ 0.13574 0.08047 -0.13085 -0.02165 -0.08139 180 3S -0.55413 -0.07593 0.63632 -0.16949 0.65797 181 3PX -0.19096 -0.07196 0.19998 -0.09967 0.36797 182 3PY -0.03470 -0.00485 -0.06391 -0.01525 -0.12800 183 3PZ 0.03533 -0.06024 -0.02404 -0.02454 -0.12759 184 4XX 0.01000 -0.03234 -0.00066 -0.00512 0.04683 185 4YY 0.05533 0.00982 -0.03523 0.02393 -0.00296 186 4ZZ 0.06211 -0.01121 -0.03338 0.01206 -0.03330 187 4XY -0.00926 -0.01952 0.00906 0.00338 -0.02127 188 4XZ -0.00155 -0.00329 -0.00887 0.00689 -0.01893 189 4YZ -0.00814 0.02015 0.00980 -0.00546 0.01823 86 87 88 89 90 V V V V V Eigenvalues -- 0.76808 0.79114 0.80528 0.80969 0.82897 1 1 C 1S -0.00557 0.00020 -0.03652 0.01111 -0.00177 2 2S -0.32787 -0.03616 0.06352 0.24528 0.20147 3 2PX 0.12740 0.00264 0.23657 -0.14637 -0.06162 4 2PY -0.04210 0.13560 0.45807 -0.01237 -0.04046 5 2PZ -0.15840 0.06755 -0.24429 -0.09364 -0.02475 6 3S 0.14452 0.71243 -0.29820 -0.40087 -0.39681 7 3PX -0.19129 -0.00870 -0.48726 0.12429 0.09088 8 3PY 0.19063 -0.58764 -1.19950 0.14642 0.12152 9 3PZ 0.20670 -0.08206 0.90503 0.02778 0.00507 10 4XX 0.01554 -0.01738 0.02403 0.02688 0.00792 11 4YY -0.04533 0.02218 -0.09239 0.02201 0.01809 12 4ZZ -0.02369 -0.00279 0.02775 -0.00076 -0.00460 13 4XY -0.03934 0.06483 0.02401 -0.01528 0.00244 14 4XZ 0.04288 0.01106 0.01729 -0.02407 -0.00314 15 4YZ 0.00215 -0.02247 -0.00863 -0.02143 -0.01643 16 2 C 1S -0.00557 0.00021 0.03652 0.01112 -0.00174 17 2S -0.32786 -0.03618 -0.06343 0.24524 0.20144 18 2PX 0.12741 0.00263 -0.23661 -0.14637 -0.06204 19 2PY 0.04213 -0.13549 0.45807 0.01234 0.04068 20 2PZ -0.15835 0.06760 0.24432 -0.09367 -0.02470 21 3S 0.14450 0.71260 0.29796 -0.40077 -0.39693 22 3PX -0.19133 -0.00882 0.48729 0.12422 0.09258 23 3PY -0.19070 0.58735 -1.19955 -0.14614 -0.12231 24 3PZ 0.20652 -0.08223 -0.90514 0.02794 0.00505 25 4XX 0.01554 -0.01739 -0.02401 0.02688 0.00790 26 4YY -0.04533 0.02219 0.09239 0.02199 0.01813 27 4ZZ -0.02369 -0.00279 -0.02776 -0.00075 -0.00461 28 4XY 0.03934 -0.06483 0.02402 0.01528 -0.00242 29 4XZ 0.04288 0.01105 -0.01729 -0.02408 -0.00316 30 4YZ -0.00215 0.02248 -0.00861 0.02144 0.01642 31 3 C 1S -0.00287 -0.00493 0.01227 0.00365 -0.00554 32 2S -0.11189 -0.03364 0.03375 0.09812 0.06598 33 2PX -0.10651 0.11497 -0.34245 -0.07327 -0.09514 34 2PY 0.12772 -0.07428 -0.03926 -0.15778 -0.05059 35 2PZ -0.07483 -0.14613 -0.18892 -0.10363 0.00725 36 3S -0.30667 -0.02017 -0.17601 -0.08519 0.18036 37 3PX 0.55513 -0.59940 1.49352 0.39894 0.23941 38 3PY -0.03556 0.13115 0.05898 0.38820 -0.05399 39 3PZ 0.24215 0.43433 0.87499 0.51184 0.17324 40 4XX -0.07978 0.00615 0.00726 0.03481 0.03107 41 4YY 0.04196 0.00521 0.01849 -0.00955 -0.01590 42 4ZZ 0.00173 -0.02924 -0.01158 -0.00560 -0.00677 43 4XY 0.00226 0.03936 -0.03678 -0.01525 -0.01099 44 4XZ 0.00715 -0.06223 -0.00503 -0.00855 0.00956 45 4YZ 0.00650 -0.02070 0.02116 0.00244 -0.00287 46 4 C 1S -0.00354 0.00261 0.00165 0.01534 0.01367 47 2S -0.14789 -0.00770 0.01902 0.16687 0.02554 48 2PX 0.06375 -0.09243 0.05431 -0.16431 0.24811 49 2PY -0.03266 0.05662 0.02150 0.04337 -0.02753 50 2PZ -0.04990 -0.04984 0.03767 0.01128 0.00300 51 3S 0.39506 -0.32783 -0.26804 -0.68329 -0.28942 52 3PX -0.29036 0.38405 -0.24511 0.11951 -0.45846 53 3PY 0.25431 -0.24521 -0.42382 -0.38088 -0.14001 54 3PZ 0.32645 0.11311 -0.17055 -0.11209 -0.05498 55 4XX -0.02833 0.01180 0.03019 0.05982 0.04267 56 4YY 0.00654 -0.02571 0.00514 -0.01210 -0.01756 57 4ZZ 0.00729 0.00258 -0.03742 -0.00926 -0.01436 58 4XY 0.04602 -0.02441 -0.00249 0.09414 -0.00281 59 4XZ -0.00316 0.05366 -0.03297 0.04526 -0.02061 60 4YZ 0.02790 0.02254 0.00363 0.00573 0.00352 61 5 C 1S -0.00354 0.00261 -0.00165 0.01534 0.01366 62 2S -0.14786 -0.00771 -0.01898 0.16687 0.02563 63 2PX 0.06373 -0.09241 -0.05427 -0.16417 0.24852 64 2PY 0.03268 -0.05659 0.02149 -0.04342 0.02713 65 2PZ -0.04989 -0.04985 -0.03765 0.01125 0.00279 66 3S 0.39505 -0.32776 0.26795 -0.68335 -0.28992 67 3PX -0.29031 0.38397 0.24500 0.11901 -0.45990 68 3PY -0.25446 0.24496 -0.42376 0.38102 0.14207 69 3PZ 0.32644 0.11320 0.17041 -0.11189 -0.05331 70 4XX -0.02834 0.01179 -0.03018 0.05983 0.04266 71 4YY 0.00654 -0.02571 -0.00514 -0.01210 -0.01752 72 4ZZ 0.00729 0.00259 0.03742 -0.00926 -0.01441 73 4XY -0.04602 0.02441 -0.00250 -0.09414 0.00282 74 4XZ -0.00316 0.05367 0.03296 0.04525 -0.02065 75 4YZ -0.02789 -0.02254 0.00364 -0.00573 -0.00353 76 6 C 1S -0.00287 -0.00493 -0.01227 0.00365 -0.00556 77 2S -0.11190 -0.03366 -0.03371 0.09814 0.06605 78 2PX -0.10646 0.11505 0.34243 -0.07337 -0.09518 79 2PY -0.12772 0.07429 -0.03923 0.15776 0.05048 80 2PZ -0.07479 -0.14602 0.18892 -0.10366 0.00669 81 3S -0.30667 -0.02005 0.17599 -0.08518 0.18016 82 3PX 0.55498 -0.59970 -1.49340 0.39951 0.23946 83 3PY 0.03557 -0.13118 0.05890 -0.38812 0.05421 84 3PZ 0.24199 0.43398 -0.87494 0.51202 0.17621 85 4XX -0.07979 0.00614 -0.00725 0.03481 0.03105 86 4YY 0.04195 0.00519 -0.01851 -0.00955 -0.01594 87 4ZZ 0.00174 -0.02923 0.01160 -0.00560 -0.00672 88 4XY -0.00227 -0.03936 -0.03677 0.01526 0.01097 89 4XZ 0.00715 -0.06224 0.00504 -0.00855 0.00956 90 4YZ -0.00649 0.02071 0.02115 -0.00244 0.00290 91 7 H 1S 0.06693 -0.26467 -0.25288 0.08340 -0.02036 92 2S 0.05357 -0.06631 0.17835 0.02417 0.10345 93 8 H 1S 0.06693 -0.26461 0.25297 0.08340 -0.02014 94 2S 0.05358 -0.06627 -0.17829 0.02411 0.10288 95 9 H 1S 0.01719 0.04346 0.08575 0.03029 -0.00878 96 2S -0.13768 -0.11410 -0.07176 -0.15958 0.05922 97 10 H 1S -0.04377 0.11922 -0.06158 0.43656 0.09069 98 2S -0.17390 -0.28024 0.31397 -0.25765 0.28641 99 11 H 1S -0.04378 0.11922 0.06159 0.43652 0.09046 100 2S -0.17392 -0.28030 -0.31385 -0.25746 0.28723 101 12 H 1S 0.01718 0.04344 -0.08576 0.03028 -0.00894 102 2S -0.13766 -0.11409 0.07174 -0.15951 0.05955 103 13 C 1S -0.04201 -0.02694 0.00000 -0.01063 -0.01478 104 2S -0.28197 0.11101 0.00003 0.46495 0.40346 105 2PX -0.02465 0.14192 0.00001 0.24825 -0.53530 106 2PY 0.00000 0.00000 -0.09059 0.00000 0.00003 107 2PZ 0.10085 0.23195 0.00000 0.42510 -0.45055 108 3S 0.79283 -0.08228 -0.00006 -0.77654 -0.78691 109 3PX -0.09421 -0.65860 0.00004 -0.44483 1.20738 110 3PY 0.00001 -0.00001 0.21090 0.00000 -0.00006 111 3PZ -0.24557 -0.69122 0.00004 -0.96883 0.92806 112 4XX -0.04610 -0.10336 0.00002 0.01385 -0.14295 113 4YY 0.02945 -0.01043 0.00001 0.09166 0.07148 114 4ZZ -0.04562 0.08820 -0.00001 -0.04415 0.10353 115 4XY 0.00000 0.00000 -0.00380 0.00000 -0.00001 116 4XZ -0.04295 -0.03126 0.00000 0.01897 -0.01225 117 4YZ 0.00000 0.00000 -0.00287 0.00000 0.00001 118 14 C 1S -0.00948 0.01698 -0.01078 -0.01059 0.00772 119 2S -0.33653 -0.04541 -0.05749 0.25143 0.09401 120 2PX -0.17776 -0.07823 0.14214 -0.11224 -0.01826 121 2PY 0.04091 0.03724 -0.25936 0.04593 0.10137 122 2PZ -0.11644 -0.04944 0.02456 -0.04463 0.14516 123 3S 1.01172 -0.18018 0.10365 0.00188 0.09620 124 3PX 0.21812 0.24550 -1.00460 0.50680 0.09119 125 3PY -0.34815 0.20532 1.56888 -0.06635 -0.24042 126 3PZ 0.34694 0.08883 -0.36229 0.21749 -0.38910 127 4XX 0.04900 -0.03511 -0.03902 0.00861 -0.01010 128 4YY -0.03094 -0.03751 0.02004 0.04995 0.03143 129 4ZZ -0.05290 0.07713 -0.00254 -0.03610 0.00669 130 4XY 0.02767 0.02601 0.01412 0.00554 0.01920 131 4XZ -0.01914 -0.01235 -0.02203 0.01710 0.00889 132 4YZ 0.00156 0.05102 0.00273 -0.09090 -0.06239 133 15 C 1S -0.00948 0.01699 0.01077 -0.01060 0.00768 134 2S -0.33653 -0.04538 0.05754 0.25144 0.09436 135 2PX -0.17774 -0.07824 -0.14212 -0.11220 -0.01817 136 2PY -0.04091 -0.03730 -0.25936 -0.04588 -0.10109 137 2PZ -0.11646 -0.04946 -0.02455 -0.04459 0.14490 138 3S 1.01180 -0.18019 -0.10362 0.00179 0.09561 139 3PX 0.21804 0.24563 1.00459 0.50657 0.09026 140 3PY 0.34823 -0.20494 1.56891 0.06596 0.23887 141 3PZ 0.34703 0.08894 0.36241 0.21728 -0.38806 142 4XX 0.04901 -0.03509 0.03903 0.00860 -0.01008 143 4YY -0.03094 -0.03750 -0.02002 0.04994 0.03146 144 4ZZ -0.05290 0.07711 0.00252 -0.03610 0.00666 145 4XY -0.02767 -0.02601 0.01413 -0.00554 -0.01922 146 4XZ -0.01913 -0.01235 0.02204 0.01710 0.00887 147 4YZ -0.00156 -0.05103 0.00276 0.09091 0.06240 148 16 H 1S -0.29657 0.14195 -0.00004 -0.30199 0.28738 149 2S 0.15312 0.22923 0.00003 0.98912 -0.84288 150 17 H 1S -0.13890 0.44471 0.00693 -0.23687 -0.13136 151 2S 0.03526 -0.23205 0.10509 0.48646 -0.12525 152 18 H 1S -0.13892 0.44469 -0.00705 -0.23688 -0.13171 153 2S 0.03526 -0.23204 -0.10501 0.48644 -0.12402 154 19 H 1S -0.44638 -0.50262 0.00007 0.00746 -0.65279 155 2S -0.05937 -0.05761 -0.00001 -0.25271 1.71751 156 20 H 1S -0.20451 0.03389 0.23938 -0.07024 0.22499 157 2S -0.25588 0.30077 -0.07951 0.42809 -0.28180 158 21 H 1S -0.20456 0.03382 -0.23937 -0.07021 0.22504 159 2S -0.25585 0.30068 0.07948 0.42788 -0.28252 160 22 O 1S 0.01920 -0.00415 0.00009 0.00225 0.00075 161 2S -0.26086 -0.04653 -0.09230 0.03813 0.02512 162 2PX 0.18979 0.13228 -0.04454 0.01278 0.09131 163 2PY 0.16583 -0.03768 0.00344 0.07757 0.03712 164 2PZ 0.04102 -0.04281 -0.06761 -0.02905 0.05045 165 3S -0.05105 0.22940 0.09799 0.09183 0.07902 166 3PX -0.26990 0.05140 0.03280 0.08814 -0.12562 167 3PY -0.25136 0.02916 -0.11794 -0.03726 0.02503 168 3PZ -0.02063 0.05445 0.12969 0.06313 -0.10829 169 4XX -0.08566 0.01685 -0.01605 0.03278 0.05556 170 4YY -0.09056 -0.01607 -0.04662 -0.01966 -0.01445 171 4ZZ -0.04543 -0.04624 -0.01891 0.02739 -0.01874 172 4XY 0.00891 -0.01570 -0.02650 -0.01697 -0.05738 173 4XZ 0.00348 0.01653 0.02342 -0.04368 -0.01990 174 4YZ -0.00621 -0.02054 0.00714 0.03218 -0.00874 175 23 O 1S 0.01920 -0.00415 -0.00009 0.00225 0.00075 176 2S -0.26087 -0.04651 0.09233 0.03813 0.02519 177 2PX 0.18980 0.13229 0.04448 0.01278 0.09138 178 2PY -0.16585 0.03769 0.00343 -0.07757 -0.03704 179 2PZ 0.04104 -0.04279 0.06761 -0.02906 0.05054 180 3S -0.05111 0.22935 -0.09800 0.09186 0.07870 181 3PX -0.26994 0.05137 -0.03275 0.08818 -0.12578 182 3PY 0.25137 -0.02918 -0.11795 0.03729 -0.02497 183 3PZ -0.02064 0.05444 -0.12971 0.06315 -0.10836 184 4XX -0.08567 0.01685 0.01606 0.03279 0.05558 185 4YY -0.09056 -0.01606 0.04662 -0.01967 -0.01444 186 4ZZ -0.04543 -0.04623 0.01893 0.02738 -0.01870 187 4XY -0.00891 0.01570 -0.02650 0.01698 0.05740 188 4XZ 0.00348 0.01652 -0.02343 -0.04368 -0.01993 189 4YZ 0.00621 0.02054 0.00713 -0.03218 0.00874 91 92 93 94 95 V V V V V Eigenvalues -- 0.83012 0.83963 0.84421 0.85281 0.85982 1 1 C 1S 0.01748 0.01023 -0.01970 0.00082 -0.00186 2 2S -0.00604 0.11776 0.18374 0.36908 -0.10052 3 2PX -0.28185 -0.34858 0.27902 0.02073 -0.04914 4 2PY -0.17915 0.20126 -0.31037 -0.15540 0.14926 5 2PZ 0.01469 0.21620 -0.12813 0.04542 0.07766 6 3S -0.02610 -1.92061 0.73120 -0.94415 0.01768 7 3PX 1.15821 2.29272 -0.89180 -0.20032 -0.07328 8 3PY 0.76055 -0.81166 1.94822 0.66226 -0.62469 9 3PZ 0.01577 -1.00523 0.71153 0.09073 0.10335 10 4XX -0.01323 -0.00027 -0.00989 0.06022 0.00737 11 4YY 0.03585 -0.03894 0.06966 0.01258 -0.04291 12 4ZZ -0.00961 0.00743 -0.01004 -0.01885 0.00757 13 4XY -0.01485 0.00524 0.00396 -0.00462 -0.03155 14 4XZ -0.00844 0.00749 0.01575 -0.00273 -0.00223 15 4YZ 0.00894 0.00159 0.00217 0.00009 0.02033 16 2 C 1S -0.01748 -0.01023 0.01969 0.00082 0.00186 17 2S 0.00636 -0.11765 -0.18374 0.36917 0.10050 18 2PX 0.28175 0.34855 -0.27897 0.02067 0.04912 19 2PY -0.17907 0.20134 -0.31037 0.15535 0.14925 20 2PZ -0.01474 -0.21617 0.12810 0.04547 -0.07766 21 3S 0.02547 1.92031 -0.73124 -0.94473 -0.01760 22 3PX -1.15813 -2.29268 0.89166 -0.19969 0.07336 23 3PY 0.76028 -0.81205 1.94828 -0.66220 -0.62459 24 3PZ -0.01567 1.00513 -0.71124 0.09048 -0.10343 25 4XX 0.01325 0.00029 0.00990 0.06022 -0.00737 26 4YY -0.03582 0.03894 -0.06966 0.01258 0.04291 27 4ZZ 0.00961 -0.00744 0.01003 -0.01885 -0.00757 28 4XY -0.01485 0.00525 0.00397 0.00462 -0.03155 29 4XZ 0.00843 -0.00749 -0.01575 -0.00273 0.00222 30 4YZ 0.00895 0.00160 0.00216 -0.00008 0.02034 31 3 C 1S -0.01230 0.02256 -0.00305 0.01206 -0.02871 32 2S 0.03312 -0.04816 -0.05769 0.10662 0.37820 33 2PX -0.01026 0.04694 0.05458 -0.08502 0.00882 34 2PY 0.06777 -0.38154 0.08937 -0.25871 0.47716 35 2PZ -0.39709 -0.18578 -0.23441 0.06397 -0.11861 36 3S -0.03646 -1.05051 0.67358 -0.16065 -0.79260 37 3PX -0.14807 -0.59871 -0.67074 0.49470 0.47694 38 3PY -0.20421 1.81576 -0.64359 0.73057 -1.00284 39 3PZ 2.11657 1.26709 1.01631 -0.12528 0.46287 40 4XX -0.01211 -0.05167 -0.00837 0.00139 0.06662 41 4YY -0.02317 0.01824 0.00858 -0.02367 -0.10981 42 4ZZ 0.02858 0.01491 0.00416 0.04271 0.06369 43 4XY 0.01354 0.01831 -0.01047 -0.03444 -0.00786 44 4XZ 0.00897 0.02350 -0.00205 0.00164 -0.02107 45 4YZ -0.01808 -0.02077 0.01840 0.02156 0.00648 46 4 C 1S -0.00892 0.01847 -0.00753 -0.00469 0.00555 47 2S 0.06727 -0.07424 0.06950 0.32029 0.01462 48 2PX 0.26286 -0.20403 -0.61581 0.34269 -0.04672 49 2PY 0.28315 0.16030 0.13226 0.07041 0.18577 50 2PZ -0.13799 -0.25169 -0.07888 0.08362 0.03171 51 3S -0.40475 0.41674 -0.50425 -0.46087 -0.11459 52 3PX -0.88985 0.69065 1.86319 -0.69421 0.00355 53 3PY -1.47067 -1.00372 -0.69542 -0.25559 -0.64161 54 3PZ 1.14199 0.95366 0.61402 -0.45276 0.17621 55 4XX -0.00316 0.00776 0.00661 0.01678 0.01127 56 4YY 0.02939 0.01169 0.01476 0.03607 0.01806 57 4ZZ -0.03651 0.00189 -0.03122 -0.00363 -0.02039 58 4XY -0.00735 0.00002 0.01653 -0.03868 0.00930 59 4XZ -0.02669 -0.00909 0.03549 -0.05663 0.03241 60 4YZ 0.00503 0.01873 0.00378 -0.07665 -0.03249 61 5 C 1S 0.00894 -0.01847 0.00753 -0.00469 -0.00555 62 2S -0.06721 0.07432 -0.06951 0.32030 -0.01466 63 2PX -0.26257 0.20416 0.61589 0.34258 0.04671 64 2PY 0.28315 0.16026 0.13228 -0.07045 0.18579 65 2PZ 0.13803 0.25174 0.07890 0.08354 -0.03171 66 3S 0.40426 -0.41686 0.50433 -0.46088 0.11459 67 3PX 0.88936 -0.69089 -1.86329 -0.69387 -0.00351 68 3PY -1.47022 -1.00357 -0.69548 0.25601 -0.64159 69 3PZ -1.14229 -0.95393 -0.61412 -0.45238 -0.17621 70 4XX 0.00322 -0.00775 -0.00662 0.01677 -0.01126 71 4YY -0.02941 -0.01169 -0.01476 0.03606 -0.01806 72 4ZZ 0.03649 -0.00189 0.03122 -0.00362 0.02038 73 4XY -0.00736 0.00004 0.01656 0.03869 0.00930 74 4XZ 0.02666 0.00907 -0.03550 -0.05664 -0.03240 75 4YZ 0.00503 0.01876 0.00377 0.07664 -0.03251 76 6 C 1S 0.01229 -0.02256 0.00306 0.01207 0.02871 77 2S -0.03300 0.04822 0.05768 0.10652 -0.37821 78 2PX 0.01011 -0.04695 -0.05457 -0.08505 -0.00883 79 2PY 0.06784 -0.38152 0.08932 0.25888 0.47710 80 2PZ 0.39711 0.18576 0.23444 0.06391 0.11865 81 3S 0.03672 1.05045 -0.67362 -0.16064 0.79265 82 3PX 0.14841 0.59878 0.67075 0.49449 -0.47693 83 3PY -0.20402 1.81586 -0.64346 -0.73113 -1.00268 84 3PZ -2.11632 -1.26694 -1.01647 -0.12480 -0.46291 85 4XX 0.01216 0.05168 0.00837 0.00137 -0.06661 86 4YY 0.02315 -0.01824 -0.00858 -0.02365 0.10980 87 4ZZ -0.02858 -0.01490 -0.00415 0.04270 -0.06370 88 4XY 0.01356 0.01833 -0.01046 0.03444 -0.00788 89 4XZ -0.00895 -0.02350 0.00205 0.00166 0.02107 90 4YZ -0.01807 -0.02078 0.01839 -0.02157 0.00651 91 7 H 1S 0.13713 0.12054 -0.18453 0.10905 0.05720 92 2S -0.31082 -1.21051 1.25432 0.44844 -0.26573 93 8 H 1S -0.13713 -0.12047 0.18452 0.10906 -0.05721 94 2S 0.31098 1.21057 -1.25424 0.44823 0.26567 95 9 H 1S -0.10829 0.16440 -0.00762 0.05606 -0.43522 96 2S 0.23083 -0.95192 0.23711 -0.33871 1.32847 97 10 H 1S -0.16421 0.04792 0.16148 -0.24855 0.08791 98 2S 0.55429 -0.50070 -0.96296 0.95417 -0.00282 99 11 H 1S 0.16437 -0.04800 -0.16157 -0.24856 -0.08784 100 2S -0.55392 0.50104 0.96311 0.95398 0.00272 101 12 H 1S 0.10828 -0.16441 0.00761 0.05617 0.43520 102 2S -0.23083 0.95193 -0.23712 -0.33916 -1.32840 103 13 C 1S -0.00001 0.00000 0.00000 -0.03750 0.00000 104 2S 0.00030 0.00000 -0.00003 -0.11999 0.00004 105 2PX -0.00037 0.00000 0.00003 0.13080 -0.00002 106 2PY -0.05658 0.02881 0.03052 0.00000 0.02829 107 2PZ -0.00030 0.00003 0.00001 0.34583 -0.00003 108 3S -0.00060 0.00000 0.00006 0.19282 -0.00007 109 3PX 0.00083 -0.00003 -0.00006 -0.50150 0.00005 110 3PY 0.12601 -0.01936 -0.03450 0.00000 -0.02831 111 3PZ 0.00063 -0.00004 -0.00001 -0.65308 0.00006 112 4XX -0.00010 0.00000 0.00001 0.01643 0.00000 113 4YY 0.00005 0.00000 -0.00001 -0.02523 0.00001 114 4ZZ 0.00007 -0.00001 -0.00001 -0.06892 0.00001 115 4XY 0.00211 -0.00162 0.00988 0.00000 0.00349 116 4XZ -0.00001 0.00000 0.00000 -0.01134 0.00000 117 4YZ -0.01023 -0.03424 -0.01447 0.00000 0.01243 118 14 C 1S -0.02831 0.01516 0.00373 0.01100 0.00829 119 2S 0.26136 -0.14703 0.03248 -0.14849 -0.17285 120 2PX 0.05633 0.08646 0.00273 -0.01457 0.10237 121 2PY -0.21981 0.07544 -0.08766 0.11579 0.10411 122 2PZ -0.25867 0.27579 -0.08685 0.21546 0.33482 123 3S -0.34814 -0.48028 0.13644 0.62101 0.26152 124 3PX -0.62581 -0.61492 -0.18147 0.25782 -0.59227 125 3PY 1.14970 -0.58029 0.26211 -0.19296 -0.12200 126 3PZ 1.02726 -1.05902 0.53701 -0.21302 -1.02575 127 4XX 0.01492 -0.06449 -0.00299 0.00385 -0.01110 128 4YY 0.03007 -0.01754 0.00630 -0.01805 -0.01588 129 4ZZ -0.02710 0.04310 0.02024 0.01723 0.01486 130 4XY 0.01302 -0.00355 0.00218 -0.04433 0.02929 131 4XZ -0.01345 -0.00349 0.00105 -0.02411 -0.00361 132 4YZ -0.00996 0.01875 0.00157 0.02979 0.03346 133 15 C 1S 0.02832 -0.01516 -0.00373 0.01100 -0.00829 134 2S -0.26118 0.14702 -0.03255 -0.14852 0.17289 135 2PX -0.05636 -0.08645 -0.00273 -0.01455 -0.10235 136 2PY -0.21997 0.07542 -0.08767 -0.11579 0.10414 137 2PZ 0.25886 -0.27570 0.08687 0.21543 -0.33485 138 3S 0.34827 0.48041 -0.13632 0.62098 -0.26162 139 3PX 0.62599 0.61494 0.18143 0.25764 0.59222 140 3PY 1.15013 -0.58027 0.26219 0.19291 -0.12208 141 3PZ -1.02767 1.05886 -0.53702 -0.21287 1.02578 142 4XX -0.01493 0.06449 0.00299 0.00383 0.01110 143 4YY -0.03002 0.01754 -0.00631 -0.01804 0.01589 144 4ZZ 0.02711 -0.04309 -0.02024 0.01724 -0.01486 145 4XY 0.01301 -0.00354 0.00218 0.04433 0.02928 146 4XZ 0.01346 0.00349 -0.00104 -0.02412 0.00362 147 4YZ -0.00986 0.01876 0.00156 -0.02979 0.03348 148 16 H 1S 0.00018 -0.00004 -0.00002 -0.41902 0.00002 149 2S -0.00055 0.00006 0.00001 0.72526 -0.00005 150 17 H 1S -0.28194 0.26770 -0.02501 0.20824 0.16069 151 2S 1.05314 -0.97950 0.28044 -0.43890 -0.88743 152 18 H 1S 0.28174 -0.26766 0.02504 0.20831 -0.16077 153 2S -1.05327 0.97936 -0.28055 -0.43891 0.88755 154 19 H 1S -0.00045 -0.00002 0.00004 -0.10999 -0.00001 155 2S 0.00120 -0.00002 -0.00009 -0.48541 0.00008 156 20 H 1S 0.03579 0.04185 -0.18660 0.14263 -0.06873 157 2S -0.43914 0.13484 1.15036 -0.27980 0.24401 158 21 H 1S -0.03550 -0.04178 0.18663 0.14262 0.06875 159 2S 0.43885 -0.13498 -1.15048 -0.27962 -0.24404 160 22 O 1S 0.00447 -0.00855 0.00078 -0.00421 0.00295 161 2S 0.04551 0.03638 -0.00084 -0.11313 -0.02754 162 2PX 0.04325 -0.02908 -0.00817 0.07874 0.05322 163 2PY -0.05849 -0.08200 -0.05540 -0.08644 0.04700 164 2PZ 0.06894 -0.08720 -0.03229 -0.09039 0.06351 165 3S -0.25288 -0.00968 -0.12533 0.21370 -0.06629 166 3PX -0.14327 0.14021 -0.04598 0.01937 -0.05117 167 3PY -0.05118 0.14235 0.03373 0.11090 -0.03860 168 3PZ -0.06224 0.18767 0.02456 0.14635 0.06622 169 4XX 0.01347 0.00376 0.00523 -0.03824 -0.00352 170 4YY -0.00037 -0.00158 -0.01506 -0.02929 -0.00222 171 4ZZ 0.03257 0.01347 0.01236 -0.03485 -0.01772 172 4XY -0.01104 0.02098 0.00356 0.03698 -0.00170 173 4XZ -0.02206 0.02031 0.01000 0.01178 0.01871 174 4YZ 0.00381 0.01696 0.00592 -0.00020 0.00644 175 23 O 1S -0.00447 0.00855 -0.00078 -0.00421 -0.00295 176 2S -0.04547 -0.03642 0.00082 -0.11311 0.02756 177 2PX -0.04312 0.02909 0.00814 0.07874 -0.05323 178 2PY -0.05852 -0.08197 -0.05538 0.08647 0.04698 179 2PZ -0.06889 0.08716 0.03228 -0.09042 -0.06348 180 3S 0.25303 0.00977 0.12533 0.21362 0.06628 181 3PX 0.14310 -0.14018 0.04599 0.01936 0.05118 182 3PY -0.05124 0.14231 0.03372 -0.11092 -0.03856 183 3PZ 0.06212 -0.18763 -0.02453 0.14638 -0.06626 184 4XX -0.01339 -0.00377 -0.00524 -0.03823 0.00353 185 4YY 0.00035 0.00157 0.01506 -0.02929 0.00222 186 4ZZ -0.03260 -0.01348 -0.01236 -0.03485 0.01773 187 4XY -0.01096 0.02098 0.00355 -0.03699 -0.00169 188 4XZ 0.02203 -0.02030 -0.00999 0.01179 -0.01872 189 4YZ 0.00383 0.01696 0.00592 0.00019 0.00644 96 97 98 99 100 V V V V V Eigenvalues -- 0.86566 0.87998 0.89800 0.91338 0.91366 1 1 C 1S -0.02967 -0.00143 -0.00660 0.00717 -0.00050 2 2S 0.34880 -0.05203 -0.17954 -0.13649 -0.42715 3 2PX 0.37408 0.31529 0.10381 -0.24866 -0.10690 4 2PY -0.29306 -0.32963 0.01834 0.16963 0.16752 5 2PZ -0.19134 -0.10349 -0.10625 0.12312 0.07798 6 3S -0.88131 0.91972 0.38763 0.65341 1.16056 7 3PX -0.94885 -1.56060 -0.08943 0.58115 -0.37138 8 3PY 0.75006 0.58017 -0.26381 -0.55402 -1.13802 9 3PZ 0.50473 0.81534 0.12459 -0.27126 0.25149 10 4XX -0.00226 -0.03290 -0.00145 0.00903 -0.00430 11 4YY 0.01072 0.05971 -0.00912 0.01318 -0.04230 12 4ZZ 0.02664 0.00895 -0.01456 -0.05289 -0.02593 13 4XY 0.07926 0.01233 0.01478 -0.02700 -0.01570 14 4XZ 0.04105 0.00858 0.04783 -0.01685 -0.01500 15 4YZ -0.04790 -0.00161 -0.03897 -0.00697 0.01064 16 2 C 1S -0.02967 0.00143 -0.00661 0.00717 0.00049 17 2S 0.34881 0.05213 -0.17957 -0.13564 0.42734 18 2PX 0.37411 -0.31531 0.10374 -0.24846 0.10738 19 2PY 0.29314 -0.32963 -0.01843 -0.16933 0.16786 20 2PZ -0.19132 0.10344 -0.10621 0.12296 -0.07822 21 3S -0.88115 -0.91987 0.38758 0.65111 -1.16169 22 3PX -0.94902 1.56058 -0.08921 0.58198 0.37026 23 3PY -0.75033 0.58026 0.26409 0.55176 -1.13903 24 3PZ 0.50474 -0.81527 0.12447 -0.27175 -0.25108 25 4XX -0.00225 0.03290 -0.00144 0.00903 0.00429 26 4YY 0.01071 -0.05970 -0.00915 0.01326 0.04226 27 4ZZ 0.02665 -0.00895 -0.01455 -0.05284 0.02603 28 4XY -0.07926 0.01233 -0.01478 0.02697 -0.01575 29 4XZ 0.04104 -0.00860 0.04782 -0.01681 0.01503 30 4YZ 0.04790 -0.00162 0.03897 0.00700 0.01064 31 3 C 1S 0.01440 0.01189 -0.01243 -0.00945 0.00391 32 2S -0.13593 -0.22206 0.04566 0.00826 0.01413 33 2PX -0.00424 -0.00920 0.03684 0.05204 -0.15834 34 2PY -0.21712 -0.10972 0.26035 0.15123 -0.06719 35 2PZ 0.00646 -0.11449 -0.03956 -0.08199 0.04723 36 3S -0.02003 0.68514 -0.21627 0.08038 -0.26067 37 3PX 0.06426 1.43173 -0.07931 -0.05201 1.69317 38 3PY 0.87498 0.09193 -0.69548 -0.43766 0.13069 39 3PZ 0.00423 0.42703 0.56015 0.36435 -0.45205 40 4XX -0.01727 -0.02011 0.01226 0.02384 0.02295 41 4YY 0.02670 0.03406 0.01364 -0.00063 0.02421 42 4ZZ -0.02914 -0.02517 -0.02892 -0.02114 -0.04925 43 4XY 0.00970 -0.02257 0.01292 -0.00469 0.04225 44 4XZ -0.00494 -0.05074 -0.00075 -0.01937 -0.08274 45 4YZ -0.00890 -0.00587 -0.02374 -0.01249 -0.02626 46 4 C 1S 0.01164 -0.00283 0.01477 0.01010 0.00763 47 2S -0.16010 -0.06916 0.00154 0.02950 -0.23977 48 2PX 0.15999 0.34142 0.21228 0.39933 -0.22061 49 2PY -0.10833 0.04112 -0.01988 0.02305 -0.14180 50 2PZ -0.14663 -0.15631 -0.02377 0.03813 -0.13136 51 3S 0.46988 0.14197 -0.37183 -0.40693 0.65314 52 3PX -0.31127 -1.24633 -0.56746 -0.49125 0.02495 53 3PY 0.14108 -0.10076 -0.08683 -0.14083 0.68806 54 3PZ 0.17736 0.70331 0.21145 0.10548 0.02121 55 4XX 0.00288 -0.00770 0.03054 0.03062 -0.00929 56 4YY -0.01871 -0.00256 -0.02309 -0.01547 -0.02434 57 4ZZ 0.01152 -0.00381 0.00192 -0.00316 0.01056 58 4XY -0.02530 0.00085 0.02696 -0.08795 0.03283 59 4XZ -0.00995 0.04998 -0.01918 -0.01370 0.10697 60 4YZ 0.05023 0.01867 0.05656 0.02796 0.02141 61 5 C 1S 0.01164 0.00283 0.01477 0.01009 -0.00765 62 2S -0.16013 0.06916 0.00148 0.02988 0.23959 63 2PX 0.15998 -0.34152 0.21210 0.39971 0.21988 64 2PY 0.10836 0.04109 0.01993 -0.02329 -0.14174 65 2PZ -0.14663 0.15629 -0.02378 0.03835 0.13121 66 3S 0.46990 -0.14197 -0.37170 -0.40805 -0.65225 67 3PX -0.31121 1.24650 -0.56697 -0.49111 -0.02418 68 3PY -0.14116 -0.10056 0.08657 0.14211 0.68782 69 3PZ 0.17735 -0.70334 0.21136 0.10550 -0.02122 70 4XX 0.00288 0.00770 0.03054 0.03064 0.00924 71 4YY -0.01870 0.00255 -0.02309 -0.01542 0.02434 72 4ZZ 0.01150 0.00381 0.00190 -0.00320 -0.01056 73 4XY 0.02530 0.00085 -0.02696 0.08801 0.03265 74 4XZ -0.00995 -0.04997 -0.01917 -0.01389 -0.10694 75 4YZ -0.05023 0.01867 -0.05656 -0.02793 0.02144 76 6 C 1S 0.01440 -0.01189 -0.01243 -0.00945 -0.00389 77 2S -0.13592 0.22207 0.04572 0.00828 -0.01416 78 2PX -0.00424 0.00919 0.03682 0.05235 0.15825 79 2PY 0.21708 -0.10964 -0.26038 -0.15139 -0.06690 80 2PZ 0.00649 0.11446 -0.03955 -0.08210 -0.04711 81 3S -0.01999 -0.68510 -0.21651 0.08073 0.26043 82 3PX 0.06432 -1.43170 -0.07939 -0.05550 -1.69302 83 3PY -0.87484 0.09171 0.69552 0.43796 0.12971 84 3PZ 0.00409 -0.42698 0.56002 0.36532 0.45163 85 4XX -0.01727 0.02012 0.01227 0.02380 -0.02299 86 4YY 0.02670 -0.03407 0.01363 -0.00068 -0.02421 87 4ZZ -0.02914 0.02517 -0.02892 -0.02104 0.04927 88 4XY -0.00969 -0.02257 -0.01294 0.00478 0.04223 89 4XZ -0.00494 0.05074 -0.00076 -0.01921 0.08280 90 4YZ 0.00891 -0.00588 0.02375 0.01244 -0.02628 91 7 H 1S -0.37524 -0.12808 -0.15633 0.09743 0.23296 92 2S 1.40605 1.03815 0.06072 -0.79179 -0.64910 93 8 H 1S -0.37526 0.12810 -0.15628 0.09696 -0.23314 94 2S 1.40621 -1.03810 0.06043 -0.79054 0.65062 95 9 H 1S 0.20818 0.10815 -0.13078 -0.10394 0.04651 96 2S -0.72864 -0.40685 0.48609 0.32689 -0.20624 97 10 H 1S 0.05337 0.02198 0.23693 -0.16256 0.41403 98 2S -0.04053 0.15137 0.10935 0.47736 -0.86137 99 11 H 1S 0.05340 -0.02193 0.23703 -0.16330 -0.41360 100 2S -0.04058 -0.15150 0.10901 0.47886 0.86033 101 12 H 1S 0.20817 -0.10811 -0.13079 -0.10405 -0.04635 102 2S -0.72856 0.40673 0.48621 0.32740 0.20564 103 13 C 1S 0.02162 0.00000 0.01826 0.00244 0.00000 104 2S -0.19021 0.00000 0.11292 -0.35089 0.00034 105 2PX 0.18016 -0.00005 0.25639 0.35457 -0.00033 106 2PY 0.00001 -0.00304 0.00001 -0.00002 -0.03314 107 2PZ 0.00366 -0.00001 0.05120 0.11583 -0.00009 108 3S 0.43436 -0.00001 -0.08370 1.00657 -0.00099 109 3PX -0.41694 0.00006 -0.25849 -0.82424 0.00073 110 3PY -0.00001 -0.04920 -0.00002 -0.00004 -0.01646 111 3PZ -0.16229 0.00004 -0.17606 -0.64674 0.00064 112 4XX 0.01831 -0.00001 0.02879 -0.02123 0.00002 113 4YY -0.01509 0.00000 0.04666 0.00043 -0.00001 114 4ZZ 0.01269 0.00001 -0.02007 0.00356 0.00000 115 4XY 0.00000 0.01054 0.00000 0.00000 -0.00084 116 4XZ 0.00611 0.00000 -0.00653 0.01308 -0.00003 117 4YZ 0.00000 -0.00884 0.00000 0.00001 0.00981 118 14 C 1S -0.00715 0.02389 -0.00405 -0.00376 0.00353 119 2S 0.12469 -0.01675 -0.50201 0.16706 0.24779 120 2PX -0.01081 0.04084 -0.06536 -0.11558 0.04902 121 2PY -0.07371 -0.05820 0.21560 -0.05948 -0.22411 122 2PZ -0.21509 0.46129 0.42931 -0.33108 0.03679 123 3S -0.22857 -0.34936 1.26534 -0.55264 -0.93249 124 3PX 0.02644 -0.71665 0.02277 0.34201 -0.28136 125 3PY 0.20215 0.42274 -0.65045 0.16170 1.01238 126 3PZ 0.58888 -1.77944 -0.97066 0.37485 -1.13216 127 4XX 0.01950 0.00887 -0.06462 -0.02828 0.03738 128 4YY 0.01454 0.00187 -0.02043 0.02842 0.02439 129 4ZZ -0.01813 -0.00988 -0.00642 0.01004 -0.05564 130 4XY 0.02430 -0.00640 0.04925 0.02227 -0.00726 131 4XZ 0.00799 0.00168 0.04036 0.00563 -0.00490 132 4YZ -0.01656 0.00437 0.00470 -0.05589 -0.03638 133 15 C 1S -0.00715 -0.02389 -0.00406 -0.00376 -0.00353 134 2S 0.12469 0.01690 -0.50198 0.16655 -0.24830 135 2PX -0.01080 -0.04079 -0.06537 -0.11566 -0.04878 136 2PY 0.07373 -0.05811 -0.21560 0.05905 -0.22426 137 2PZ -0.21507 -0.46139 0.42921 -0.33114 -0.03610 138 3S -0.22856 0.34909 1.26537 -0.55071 0.93400 139 3PX 0.02640 0.71664 0.02293 0.34254 0.28072 140 3PY -0.20221 0.42246 0.65041 -0.15968 1.01275 141 3PZ 0.58881 1.77972 -0.97044 0.37712 1.13138 142 4XX 0.01951 -0.00885 -0.06462 -0.02836 -0.03734 143 4YY 0.01454 -0.00187 -0.02043 0.02836 -0.02445 144 4ZZ -0.01813 0.00987 -0.00643 0.01016 0.05561 145 4XY -0.02431 -0.00639 -0.04926 -0.02229 -0.00720 146 4XZ 0.00799 -0.00169 0.04035 0.00564 0.00489 147 4YZ 0.01656 0.00438 -0.00469 0.05582 -0.03650 148 16 H 1S 0.17710 0.00001 -0.04840 0.10886 -0.00013 149 2S -0.01114 -0.00005 0.31018 0.25352 -0.00022 150 17 H 1S -0.13458 0.10763 0.13758 -0.22846 -0.34866 151 2S 0.56974 -0.88374 -1.11020 0.60554 0.23361 152 18 H 1S -0.13458 -0.10768 0.13750 -0.22775 0.34912 153 2S 0.56972 0.88404 -1.11000 0.60504 -0.23501 154 19 H 1S 0.17146 -0.00007 0.30618 0.07961 -0.00008 155 2S -0.52321 0.00009 -0.35510 -0.92466 0.00087 156 20 H 1S 0.15001 -0.09955 0.15456 0.37442 -0.19348 157 2S -0.46323 -0.66933 -0.43160 -0.55620 0.07895 158 21 H 1S 0.15003 0.09953 0.15455 0.37486 0.19280 159 2S -0.46323 0.66946 -0.43135 -0.55636 -0.07804 160 22 O 1S 0.00486 -0.00104 0.00075 -0.00151 -0.00414 161 2S 0.03856 0.09145 0.05960 -0.02592 -0.12777 162 2PX -0.04151 0.07040 -0.13278 -0.02583 0.01766 163 2PY 0.03322 -0.04876 0.10201 0.09924 0.02137 164 2PZ 0.09574 0.10712 0.05631 0.03389 0.14200 165 3S -0.16808 -0.01731 -0.10372 0.09190 0.53203 166 3PX 0.01291 0.08043 0.18681 0.22727 0.18361 167 3PY -0.08394 0.01746 -0.00211 -0.14139 -0.07290 168 3PZ -0.10715 0.05173 0.05075 -0.07953 -0.12706 169 4XX 0.01163 0.03680 0.00655 0.01724 -0.01921 170 4YY 0.01521 0.02423 0.02127 -0.03767 -0.05843 171 4ZZ 0.01425 0.02274 0.02293 -0.01285 -0.02509 172 4XY -0.00086 0.01054 -0.02338 -0.00622 -0.00875 173 4XZ 0.00249 -0.02296 -0.00336 0.00291 -0.01266 174 4YZ 0.00290 -0.00476 0.02343 0.00783 -0.01037 175 23 O 1S 0.00486 0.00104 0.00075 -0.00150 0.00414 176 2S 0.03855 -0.09144 0.05953 -0.02567 0.12784 177 2PX -0.04152 -0.07035 -0.13280 -0.02588 -0.01765 178 2PY -0.03323 -0.04872 -0.10204 -0.09921 0.02162 179 2PZ 0.09574 -0.10712 0.05628 0.03356 -0.14202 180 3S -0.16806 0.01735 -0.10358 0.09083 -0.53221 181 3PX 0.01292 -0.08047 0.18682 0.22691 -0.18398 182 3PY 0.08396 0.01745 0.00214 0.14127 -0.07329 183 3PZ -0.10715 -0.05178 0.05074 -0.07923 0.12716 184 4XX 0.01163 -0.03680 0.00653 0.01728 0.01917 185 4YY 0.01521 -0.02423 0.02125 -0.03755 0.05853 186 4ZZ 0.01425 -0.02275 0.02291 -0.01281 0.02512 187 4XY 0.00086 0.01053 0.02338 0.00621 -0.00876 188 4XZ 0.00249 0.02295 -0.00335 0.00294 0.01266 189 4YZ -0.00290 -0.00475 -0.02343 -0.00785 -0.01035 101 102 103 104 105 V V V V V Eigenvalues -- 0.93346 0.93736 0.94214 0.96159 1.03094 1 1 C 1S 0.00424 0.00674 0.00076 -0.00631 0.00886 2 2S -0.24732 -0.03165 -0.01009 -0.28587 0.18518 3 2PX -0.09297 -0.18335 -0.01700 -0.03701 0.06985 4 2PY 0.04488 0.09975 -0.21307 0.16482 -0.09746 5 2PZ 0.00907 0.06409 0.03508 0.04247 -0.05640 6 3S 0.32856 0.05829 0.33296 0.58739 -0.67563 7 3PX -0.01328 0.30567 0.60350 0.24670 -0.10207 8 3PY 0.16316 -0.04865 1.16801 -0.41540 0.37180 9 3PZ 0.03447 -0.13099 -0.40753 -0.13682 0.01982 10 4XX 0.01533 0.01371 -0.02804 -0.02677 0.01163 11 4YY -0.03699 0.00031 0.03769 -0.00926 0.00942 12 4ZZ -0.00003 -0.02138 -0.00692 -0.02183 0.01462 13 4XY -0.05008 -0.03910 0.01010 -0.02320 -0.01398 14 4XZ -0.02243 -0.00640 0.02483 0.01880 -0.01496 15 4YZ 0.00490 0.00527 -0.00418 0.02206 -0.00282 16 2 C 1S 0.00424 0.00674 -0.00076 -0.00631 0.00886 17 2S -0.24741 -0.03166 0.01007 -0.28582 0.18550 18 2PX -0.09298 -0.18334 0.01704 -0.03700 0.06994 19 2PY -0.04488 -0.09983 -0.21304 -0.16487 0.09729 20 2PZ 0.00908 0.06406 -0.03513 0.04244 -0.05643 21 3S 0.32888 0.05824 -0.33288 0.58714 -0.67721 22 3PX -0.01334 0.30544 -0.60364 0.24664 -0.10275 23 3PY -0.16312 0.04905 1.16793 0.41561 -0.37056 24 3PZ 0.03451 -0.13086 0.40773 -0.13675 0.01995 25 4XX 0.01533 0.01371 0.02804 -0.02676 0.01163 26 4YY -0.03699 0.00031 -0.03769 -0.00926 0.00939 27 4ZZ -0.00004 -0.02138 0.00692 -0.02183 0.01466 28 4XY 0.05008 0.03910 0.01009 0.02319 0.01400 29 4XZ -0.02242 -0.00640 -0.02484 0.01880 -0.01500 30 4YZ -0.00491 -0.00527 -0.00418 -0.02205 0.00281 31 3 C 1S -0.00008 0.00210 -0.00161 -0.01099 0.00239 32 2S -0.17768 -0.13928 0.24715 -0.62928 0.00726 33 2PX 0.03608 -0.10415 0.09732 0.05050 -0.02395 34 2PY -0.25057 -0.36410 0.16480 -0.28958 0.10757 35 2PZ -0.04265 0.02204 -0.02047 -0.00845 -0.02174 36 3S 0.03344 0.61925 -1.26385 1.61811 -0.11417 37 3PX 0.25893 0.32869 -0.69644 -0.21933 0.42227 38 3PY 0.74243 0.55145 -0.34515 0.11915 0.15583 39 3PZ 0.17010 0.06597 0.25312 -0.02277 0.10798 40 4XX -0.01485 -0.01573 0.00393 -0.07951 0.01269 41 4YY -0.01767 0.00718 0.01638 0.06144 -0.01416 42 4ZZ -0.01443 -0.01320 -0.01856 -0.07360 0.01154 43 4XY -0.04026 -0.00186 -0.02419 0.03115 -0.00903 44 4XZ 0.03756 0.00154 0.02280 -0.00950 0.00033 45 4YZ -0.00220 -0.00321 0.00957 -0.00541 -0.00660 46 4 C 1S -0.00271 0.00637 0.02903 -0.00870 0.00041 47 2S -0.51208 0.06522 -0.62767 0.30894 0.42975 48 2PX 0.09996 -0.07141 0.08973 0.13546 0.08047 49 2PY -0.09124 -0.05718 -0.21669 0.01133 0.26373 50 2PZ -0.17144 -0.13776 -0.27058 0.15587 0.31616 51 3S 0.99469 -0.18611 1.27053 -0.73377 -1.46441 52 3PX -0.25123 0.08923 0.03248 -0.20475 -0.16311 53 3PY 0.06624 -0.13506 0.46948 -0.01359 -0.61446 54 3PZ 0.17987 0.04383 0.43033 -0.05496 -0.65991 55 4XX 0.02433 0.01876 0.05304 -0.04781 0.00372 56 4YY -0.07578 -0.01458 -0.04409 0.06954 0.03818 57 4ZZ -0.03859 0.00157 -0.06897 0.01176 0.01720 58 4XY 0.05058 0.03488 -0.01499 -0.00522 0.10746 59 4XZ -0.00949 0.00697 -0.02041 0.00039 0.02018 60 4YZ 0.00464 -0.00538 0.01638 0.02252 -0.03630 61 5 C 1S -0.00271 0.00636 -0.02903 -0.00870 0.00042 62 2S -0.51227 0.06546 0.62751 0.30904 0.42975 63 2PX 0.09994 -0.07140 -0.08965 0.13543 0.08054 64 2PY 0.09133 0.05712 -0.21672 -0.01138 -0.26379 65 2PZ -0.17152 -0.13766 0.27055 0.15592 0.31613 66 3S 0.99511 -0.18661 -1.27023 -0.73395 -1.46408 67 3PX -0.25126 0.08904 -0.03260 -0.20460 -0.16339 68 3PY -0.06643 0.13516 0.46947 0.01364 0.61460 69 3PZ 0.18006 0.04373 -0.43021 -0.05509 -0.65992 70 4XX 0.02434 0.01874 -0.05303 -0.04781 0.00372 71 4YY -0.07579 -0.01457 0.04407 0.06955 0.03816 72 4ZZ -0.03861 0.00160 0.06897 0.01176 0.01724 73 4XY -0.05058 -0.03488 -0.01498 0.00522 -0.10746 74 4XZ -0.00948 0.00698 0.02041 0.00038 0.02019 75 4YZ -0.00465 0.00538 0.01637 -0.02251 0.03631 76 6 C 1S -0.00008 0.00210 0.00161 -0.01099 0.00239 77 2S -0.17766 -0.13937 -0.24706 -0.62927 0.00735 78 2PX 0.03604 -0.10419 -0.09727 0.05048 -0.02395 79 2PY 0.25057 0.36415 0.16465 0.28958 -0.10759 80 2PZ -0.04263 0.02210 0.02046 -0.00839 -0.02164 81 3S 0.03330 0.61970 1.26344 1.61814 -0.11461 82 3PX 0.25929 0.32900 0.69635 -0.21936 0.42291 83 3PY -0.74239 -0.55153 -0.34493 -0.11917 -0.15622 84 3PZ 0.17005 0.06582 -0.25308 -0.02291 0.10766 85 4XX -0.01484 -0.01573 -0.00391 -0.07951 0.01268 86 4YY -0.01766 0.00717 -0.01640 0.06143 -0.01420 87 4ZZ -0.01444 -0.01320 0.01857 -0.07359 0.01157 88 4XY 0.04025 0.00185 -0.02418 -0.03116 0.00901 89 4XZ 0.03755 0.00153 -0.02280 -0.00950 0.00028 90 4YZ 0.00221 0.00322 0.00956 0.00543 0.00662 91 7 H 1S 0.24389 0.14973 -0.15267 -0.03426 0.02147 92 2S -0.25373 -0.37428 0.16160 -0.43131 0.29424 93 8 H 1S 0.24391 0.14978 0.15265 -0.03426 0.02155 94 2S -0.25379 -0.37433 -0.16152 -0.43131 0.29437 95 9 H 1S -0.00849 0.24135 -0.08039 0.40535 -0.13272 96 2S -0.49011 -0.64717 0.43606 -0.90862 0.07479 97 10 H 1S 0.18807 0.20440 0.35396 -0.23625 -0.05475 98 2S -0.38478 -0.19611 -0.76471 0.46895 0.65340 99 11 H 1S 0.18823 0.20427 -0.35397 -0.23633 -0.05472 100 2S -0.38513 -0.19577 0.76467 0.46906 0.65343 101 12 H 1S -0.00851 0.24138 0.08025 0.40535 -0.13280 102 2S -0.49008 -0.64732 -0.43576 -0.90860 0.07487 103 13 C 1S -0.00345 0.00171 0.00000 0.02835 0.00035 104 2S -0.03944 -0.84057 0.00008 0.65409 -0.48767 105 2PX -0.01314 0.22766 0.00000 -0.02699 0.32424 106 2PY 0.00001 0.00000 -0.05005 -0.00001 -0.00012 107 2PZ 0.17786 -0.34796 0.00007 0.04522 -0.09331 108 3S -0.21290 2.25453 -0.00024 -1.38089 1.53645 109 3PX -0.59556 -0.06843 -0.00011 0.07966 -1.04160 110 3PY -0.00005 0.00003 0.20273 0.00003 0.00042 111 3PZ -0.05438 0.54507 -0.00013 -0.04016 0.38389 112 4XX -0.00151 -0.02455 0.00000 0.01065 -0.09536 113 4YY -0.08795 -0.06433 0.00000 0.09137 -0.08453 114 4ZZ 0.04855 0.02786 0.00001 0.01485 0.12940 115 4XY 0.00001 -0.00001 -0.04918 0.00000 0.00000 116 4XZ -0.08959 0.02022 -0.00001 -0.00307 -0.02749 117 4YZ 0.00000 -0.00001 -0.04312 0.00000 0.00005 118 14 C 1S -0.01622 -0.00402 -0.00379 -0.00459 -0.00619 119 2S -0.32421 -0.09647 0.02972 -0.00472 -0.11218 120 2PX 0.12321 -0.01509 0.01671 0.04128 -0.02115 121 2PY 0.05488 0.07045 0.01238 0.10548 0.01185 122 2PZ -0.06241 0.19391 -0.00070 -0.00069 -0.01904 123 3S 0.70733 0.51936 0.00476 -0.23455 0.35074 124 3PX 0.18067 0.10748 -0.17387 -0.31082 0.19349 125 3PY -0.18248 -0.04507 -0.03613 -0.08044 -0.11267 126 3PZ 0.15672 -0.18253 0.02747 -0.19794 0.06737 127 4XX -0.05214 0.01297 0.00418 -0.03927 -0.02878 128 4YY 0.00110 -0.02781 0.00082 0.02570 0.01651 129 4ZZ -0.03044 0.00821 -0.01117 -0.01791 -0.01342 130 4XY -0.11059 -0.02198 0.00098 0.08929 -0.01150 131 4XZ -0.00775 -0.03058 0.01964 0.05499 0.00984 132 4YZ 0.00707 -0.00953 0.00931 0.01613 -0.01683 133 15 C 1S -0.01622 -0.00402 0.00379 -0.00460 -0.00617 134 2S -0.32415 -0.09647 -0.02970 -0.00471 -0.11175 135 2PX 0.12323 -0.01509 -0.01671 0.04129 -0.02094 136 2PY -0.05481 -0.07046 0.01241 -0.10549 -0.01196 137 2PZ -0.06241 0.19389 0.00059 -0.00072 -0.01909 138 3S 0.70716 0.51932 -0.00491 -0.23461 0.34840 139 3PX 0.18049 0.10752 0.17396 -0.31074 0.19286 140 3PY 0.18218 0.04504 -0.03613 0.08057 0.11372 141 3PZ 0.15654 -0.18254 -0.02732 -0.19793 0.06682 142 4XX -0.05214 0.01297 -0.00419 -0.03927 -0.02877 143 4YY 0.00111 -0.02781 -0.00080 0.02570 0.01652 144 4ZZ -0.03045 0.00821 0.01116 -0.01791 -0.01344 145 4XY 0.11058 0.02199 0.00100 -0.08929 0.01148 146 4XZ -0.00775 -0.03058 -0.01963 0.05499 0.00992 147 4YZ -0.00706 0.00953 0.00931 -0.01613 0.01684 148 16 H 1S -0.00651 0.40980 -0.00003 -0.03065 0.52911 149 2S 0.13792 -1.32561 0.00024 0.38101 -1.44604 150 17 H 1S -0.05474 0.09554 -0.04447 -0.04356 -0.07304 151 2S -0.06418 -0.30562 0.04354 -0.10367 0.02864 152 18 H 1S -0.05481 0.09555 0.04440 -0.04357 -0.07317 153 2S -0.06412 -0.30562 -0.04335 -0.10366 0.02870 154 19 H 1S -0.18601 0.26681 -0.00003 0.02126 -0.08497 155 2S -0.14847 -0.68318 0.00000 0.43861 -0.72570 156 20 H 1S 0.07350 0.04029 0.53407 -0.18084 -0.40562 157 2S -0.45917 0.23919 -0.98722 0.16863 1.19401 158 21 H 1S 0.07356 0.04011 -0.53400 -0.18089 -0.40567 159 2S -0.45938 0.23939 0.98694 0.16885 1.19398 160 22 O 1S -0.01228 0.00198 -0.00007 0.00356 -0.00493 161 2S 0.03960 -0.13580 -0.03067 0.08892 0.06954 162 2PX -0.13806 0.09581 -0.12442 -0.12310 -0.02754 163 2PY -0.30340 0.22948 -0.00073 0.07094 -0.10606 164 2PZ 0.14792 -0.05136 -0.13376 0.07277 0.15606 165 3S 0.09932 0.00451 0.05982 -0.05413 0.00512 166 3PX 0.21311 -0.09401 0.11210 0.11552 0.15700 167 3PY 0.49321 -0.37114 0.00682 0.01441 0.23623 168 3PZ -0.12787 -0.00680 0.18912 -0.04040 -0.17015 169 4XX -0.01099 -0.04857 -0.04125 0.03207 0.03040 170 4YY 0.07757 -0.03229 -0.00425 0.01369 0.04217 171 4ZZ -0.01929 -0.07041 0.02934 0.05533 -0.01079 172 4XY -0.00016 0.03302 -0.00279 -0.06621 -0.02739 173 4XZ 0.04474 0.01769 -0.00599 -0.01080 0.01946 174 4YZ -0.02697 -0.03265 0.00278 0.03447 -0.04172 175 23 O 1S -0.01229 0.00198 0.00006 0.00356 -0.00493 176 2S 0.03956 -0.13578 0.03073 0.08893 0.07004 177 2PX -0.13806 0.09585 0.12435 -0.12312 -0.02786 178 2PY 0.30338 -0.22945 -0.00061 -0.07093 0.10639 179 2PZ 0.14794 -0.05133 0.13382 0.07277 0.15600 180 3S 0.09945 0.00447 -0.05983 -0.05414 0.00407 181 3PX 0.21313 -0.09404 -0.11198 0.11557 0.15766 182 3PY -0.49317 0.37112 0.00663 -0.01443 -0.23679 183 3PZ -0.12788 -0.00684 -0.18918 -0.04041 -0.17012 184 4XX -0.01101 -0.04855 0.04127 0.03207 0.03053 185 4YY 0.07755 -0.03229 0.00428 0.01369 0.04228 186 4ZZ -0.01929 -0.07041 -0.02932 0.05533 -0.01056 187 4XY 0.00016 -0.03303 -0.00277 0.06621 0.02741 188 4XZ 0.04474 0.01769 0.00599 -0.01080 0.01942 189 4YZ 0.02698 0.03265 0.00278 -0.03447 0.04173 106 107 108 109 110 V V V V V Eigenvalues -- 1.03659 1.07407 1.10334 1.11326 1.16165 1 1 C 1S 0.00005 -0.02076 0.00298 0.00183 -0.04204 2 2S 0.32150 -0.90287 0.05086 -0.05390 -0.67506 3 2PX 0.09083 -0.16408 0.06536 -0.01690 0.02968 4 2PY 0.17277 -0.21953 -0.02582 -0.00004 0.06346 5 2PZ -0.05245 0.06458 -0.05232 0.01813 -0.04530 6 3S -1.58744 3.50839 -0.69982 0.20030 2.19221 7 3PX -0.73747 1.43439 0.19344 0.42482 -0.61461 8 3PY -1.21101 1.48945 0.21145 -0.10824 -0.63921 9 3PZ 0.22783 -0.65283 -0.12465 -0.31644 0.32574 10 4XX 0.01127 -0.10746 -0.08488 -0.00467 -0.06507 11 4YY -0.02995 0.02605 0.00866 0.00153 -0.09229 12 4ZZ 0.04098 -0.02382 0.07672 0.00111 0.07290 13 4XY -0.02386 0.05885 -0.02496 0.03284 0.03187 14 4XZ -0.03464 0.05382 -0.07415 -0.00441 0.05163 15 4YZ 0.01156 -0.02973 0.03814 -0.01662 -0.00141 16 2 C 1S -0.00004 0.02076 0.00298 -0.00183 -0.04203 17 2S -0.32136 0.90287 0.05082 0.05391 -0.67496 18 2PX -0.09077 0.16408 0.06534 0.01690 0.02968 19 2PY 0.17283 -0.21952 0.02583 -0.00003 -0.06344 20 2PZ 0.05242 -0.06462 -0.05230 -0.01812 -0.04539 21 3S 1.58696 -3.50834 -0.69955 -0.20034 2.19153 22 3PX 0.73740 -1.43444 0.19349 -0.42483 -0.61457 23 3PY -1.21122 1.48934 -0.21162 -0.10835 0.63934 24 3PZ -0.22797 0.65303 -0.12470 0.31644 0.32599 25 4XX -0.01126 0.10746 -0.08489 0.00468 -0.06498 26 4YY 0.02996 -0.02604 0.00868 -0.00153 -0.09229 27 4ZZ -0.04097 0.02381 0.07672 -0.00112 0.07283 28 4XY -0.02385 0.05886 0.02496 0.03285 -0.03186 29 4XZ 0.03463 -0.05381 -0.07416 0.00442 0.05170 30 4YZ 0.01158 -0.02974 -0.03816 -0.01661 0.00141 31 3 C 1S -0.00170 0.02161 -0.02794 0.00388 0.03052 32 2S 0.08987 0.21002 -0.49711 0.03744 0.56740 33 2PX 0.01120 -0.04702 -0.07583 -0.15788 0.14028 34 2PY 0.01227 0.12610 0.05644 0.07375 -0.01364 35 2PZ 0.09780 0.04259 0.00013 0.07972 -0.07838 36 3S -0.41114 -1.58778 1.47270 0.09655 -1.76118 37 3PX 0.56287 0.11002 0.26487 -0.07610 -1.02061 38 3PY 0.41698 -0.28471 -0.39906 -0.21828 -0.18183 39 3PZ -0.33939 0.10482 -0.41315 -0.35357 0.57380 40 4XX -0.00230 -0.04418 0.01840 -0.01142 -0.02817 41 4YY -0.04208 0.08809 0.00276 0.01784 0.03831 42 4ZZ 0.02631 0.00086 -0.09564 0.01515 0.05992 43 4XY 0.01428 -0.03732 -0.04016 -0.00266 -0.02878 44 4XZ -0.05349 -0.00579 0.05736 0.05432 0.08121 45 4YZ -0.01756 0.01490 -0.08047 0.01656 0.01568 46 4 C 1S 0.00424 0.00949 -0.02311 -0.00085 0.00908 47 2S -0.00215 0.44997 -0.41643 -0.18532 0.21614 48 2PX 0.04714 -0.02307 0.04945 -0.05698 0.19265 49 2PY 0.04223 0.06023 0.01081 -0.07848 -0.03725 50 2PZ 0.01178 0.14479 0.07474 -0.10675 -0.04765 51 3S 0.32918 -1.41166 0.79852 0.60315 -0.37727 52 3PX -0.15424 0.08134 -0.28623 0.03107 -0.40635 53 3PY -0.13481 0.32906 0.20759 0.36042 0.01492 54 3PZ -0.20769 -0.62610 0.08259 0.19448 0.05768 55 4XX -0.01401 0.01030 -0.05222 0.00452 0.00242 56 4YY -0.00001 0.01876 -0.04468 -0.01269 0.01583 57 4ZZ 0.03041 0.02610 0.01150 -0.00896 0.01508 58 4XY 0.00268 0.00235 0.02903 0.00333 0.05228 59 4XZ 0.02740 0.00586 -0.06381 -0.05188 -0.03952 60 4YZ -0.01009 -0.00489 0.09230 0.00806 -0.00560 61 5 C 1S -0.00424 -0.00949 -0.02311 0.00085 0.00907 62 2S 0.00268 -0.44995 -0.41641 0.18538 0.21599 63 2PX -0.04707 0.02306 0.04947 0.05698 0.19245 64 2PY 0.04196 0.06024 -0.01081 -0.07849 0.03726 65 2PZ -0.01142 -0.14476 0.07475 0.10673 -0.04769 66 3S -0.33091 1.41160 0.79836 -0.60323 -0.37625 67 3PX 0.15413 -0.08132 -0.28636 -0.03106 -0.40477 68 3PY -0.13415 0.32900 -0.20754 0.36045 -0.01527 69 3PZ 0.20694 0.62610 0.08262 -0.19447 0.05761 70 4XX 0.01402 -0.01030 -0.05221 -0.00451 0.00240 71 4YY 0.00007 -0.01876 -0.04466 0.01270 0.01582 72 4ZZ -0.03040 -0.02610 0.01148 0.00896 0.01510 73 4XY 0.00257 0.00235 -0.02902 0.00332 -0.05225 74 4XZ -0.02737 -0.00585 -0.06379 0.05188 -0.03967 75 4YZ -0.01005 -0.00488 -0.09231 0.00807 0.00557 76 6 C 1S 0.00171 -0.02161 -0.02794 -0.00388 0.03052 77 2S -0.08983 -0.21001 -0.49713 -0.03740 0.56739 78 2PX -0.01121 0.04702 -0.07582 0.15787 0.14035 79 2PY 0.01220 0.12611 -0.05644 0.07377 0.01372 80 2PZ -0.09782 -0.04258 0.00010 -0.07969 -0.07834 81 3S 0.41095 1.58775 1.47276 -0.09663 -1.76128 82 3PX -0.56257 -0.11007 0.26483 0.07615 -1.02123 83 3PY 0.41672 -0.28469 0.39924 -0.21840 0.18124 84 3PZ 0.33960 -0.10485 -0.41286 0.35349 0.57273 85 4XX 0.00231 0.04419 0.01839 0.01142 -0.02810 86 4YY 0.04207 -0.08809 0.00275 -0.01785 0.03830 87 4ZZ -0.02630 -0.00085 -0.09562 -0.01513 0.05985 88 4XY 0.01428 -0.03732 0.04015 -0.00265 0.02885 89 4XZ 0.05349 0.00578 0.05735 -0.05432 0.08128 90 4YZ -0.01754 0.01489 0.08048 0.01655 -0.01555 91 7 H 1S 0.09994 -0.38795 -0.02556 -0.16353 -0.07494 92 2S 0.15607 -0.59698 0.05857 -0.19477 -0.17697 93 8 H 1S -0.09993 0.38794 -0.02555 0.16354 -0.07492 94 2S -0.15583 0.59697 0.05855 0.19479 -0.17690 95 9 H 1S -0.08642 0.17757 -0.05358 0.03954 0.22752 96 2S 0.06440 0.08014 -0.09883 0.11177 0.27795 97 10 H 1S 0.02124 -0.05358 -0.09044 0.04307 0.11230 98 2S 0.05557 0.43054 -0.03106 -0.26458 0.24402 99 11 H 1S -0.02129 0.05358 -0.09040 -0.04307 0.11186 100 2S -0.05486 -0.43053 -0.03102 0.26460 0.24364 101 12 H 1S 0.08633 -0.17755 -0.05356 -0.03955 0.22743 102 2S -0.06437 -0.08014 -0.09882 -0.11178 0.27779 103 13 C 1S 0.00000 0.00000 -0.02130 0.00000 -0.03513 104 2S -0.00025 -0.00001 -0.21633 0.00002 -0.48713 105 2PX 0.00017 0.00001 0.11476 -0.00003 0.02983 106 2PY 0.23730 0.06971 0.00001 0.07748 0.00001 107 2PZ -0.00006 -0.00002 0.04898 0.00001 -0.03978 108 3S 0.00084 0.00006 0.21466 -0.00007 0.91468 109 3PX -0.00054 0.00000 -0.37260 0.00003 0.11713 110 3PY -0.82521 -0.31618 -0.00009 -0.14937 0.00022 111 3PZ 0.00026 0.00005 -0.57182 -0.00002 0.31947 112 4XX -0.00005 0.00000 -0.14011 0.00000 -0.06265 113 4YY -0.00004 0.00000 0.00667 0.00000 0.00596 114 4ZZ 0.00007 0.00000 0.02762 0.00001 -0.07339 115 4XY -0.00348 -0.03083 -0.00001 0.15429 0.00006 116 4XZ -0.00001 0.00000 0.12693 -0.00001 0.14281 117 4YZ -0.09063 -0.04959 0.00000 0.09695 0.00002 118 14 C 1S 0.01913 -0.00683 0.02158 -0.00432 0.03148 119 2S 0.38076 -0.18246 0.14232 -0.08341 0.59802 120 2PX 0.17884 0.10527 -0.00507 0.02042 0.14077 121 2PY 0.10050 -0.00766 0.11227 0.08415 0.14946 122 2PZ -0.02714 0.04898 0.07634 -0.12556 0.06217 123 3S -2.15452 0.33472 -0.24795 0.05290 -0.68536 124 3PX -0.50861 -0.49979 -0.52743 0.42065 -0.18694 125 3PY -1.04621 0.49387 -0.25167 -0.46523 -0.34477 126 3PZ -0.61680 -0.69232 -0.39381 0.69488 -0.17933 127 4XX 0.00613 -0.02704 -0.02315 -0.07552 0.10824 128 4YY 0.01189 -0.00374 0.05634 -0.00615 0.07642 129 4ZZ -0.03057 -0.01429 0.02961 0.05881 -0.05938 130 4XY 0.00949 -0.00203 0.01358 0.01642 0.00692 131 4XZ 0.07234 0.04885 -0.02528 -0.01706 0.02380 132 4YZ -0.00287 -0.01204 -0.09958 -0.00589 0.02710 133 15 C 1S -0.01913 0.00683 0.02158 0.00432 0.03147 134 2S -0.38084 0.18250 0.14234 0.08338 0.59785 135 2PX -0.17886 -0.10527 -0.00507 -0.02041 0.14072 136 2PY 0.10048 -0.00766 -0.11225 0.08417 -0.14949 137 2PZ 0.02712 -0.04897 0.07629 0.12554 0.06245 138 3S 2.15482 -0.33478 -0.24778 -0.05295 -0.68521 139 3PX 0.50881 0.49975 -0.52763 -0.42059 -0.18570 140 3PY -1.04616 0.49381 0.25142 -0.46529 0.34561 141 3PZ 0.61679 0.69235 -0.39348 -0.69485 -0.18098 142 4XX -0.00615 0.02705 -0.02314 0.07551 0.10828 143 4YY -0.01187 0.00374 0.05633 0.00614 0.07641 144 4ZZ 0.03054 0.01429 0.02964 -0.05881 -0.05951 145 4XY 0.00949 -0.00204 -0.01358 0.01645 -0.00694 146 4XZ -0.07233 -0.04884 -0.02529 0.01707 0.02388 147 4YZ -0.00286 -0.01204 0.09959 -0.00589 -0.02713 148 16 H 1S 0.00029 0.00001 0.07689 0.00000 -0.09826 149 2S -0.00084 -0.00009 0.22106 0.00004 -0.38289 150 17 H 1S -0.14236 -0.08860 -0.02643 0.11208 0.03994 151 2S 0.00065 -0.26830 -0.15277 0.06680 0.08401 152 18 H 1S 0.14229 0.08859 -0.02635 -0.11207 0.03955 153 2S -0.00062 0.26831 -0.15262 -0.06675 0.08331 154 19 H 1S -0.00004 0.00000 -0.04173 -0.00001 0.04637 155 2S -0.00038 -0.00001 -0.29975 0.00004 -0.19992 156 20 H 1S -0.05415 -0.08896 -0.08827 0.15724 -0.03031 157 2S 0.12711 0.56153 -0.41863 -0.48640 -0.17734 158 21 H 1S 0.05369 0.08892 -0.08832 -0.15724 -0.03013 159 2S -0.12570 -0.56143 -0.41862 0.48647 -0.17715 160 22 O 1S 0.00536 -0.00451 0.00974 -0.00248 0.00487 161 2S 0.45720 0.03602 0.19965 0.13072 0.12307 162 2PX -0.29204 -0.16232 0.00042 0.22005 0.16586 163 2PY -0.31203 -0.07997 -0.06376 -0.30154 -0.18900 164 2PZ -0.04369 -0.03209 -0.45280 0.38171 0.01709 165 3S -0.95550 -0.15187 -0.56094 -0.27716 -0.29888 166 3PX 0.60699 0.36102 0.02437 -0.33821 -0.25256 167 3PY 0.54329 0.08243 0.10390 0.52430 0.34569 168 3PZ 0.01419 0.07986 0.80630 -0.62486 -0.05508 169 4XX 0.12192 -0.02186 0.13313 0.14741 0.05878 170 4YY 0.09691 -0.01979 -0.01249 -0.02543 -0.05776 171 4ZZ 0.20910 0.06138 0.07092 -0.01667 0.11419 172 4XY -0.01945 -0.01850 -0.06015 -0.04401 -0.00183 173 4XZ -0.03991 0.00651 -0.00822 0.07722 -0.02526 174 4YZ -0.00324 0.00000 -0.04753 0.01620 0.00138 175 23 O 1S -0.00536 0.00451 0.00975 0.00248 0.00486 176 2S -0.45712 -0.03602 0.19965 -0.13076 0.12290 177 2PX 0.29204 0.16234 0.00047 -0.22007 0.16566 178 2PY -0.31192 -0.07998 0.06374 -0.30155 0.18896 179 2PZ 0.04388 0.03210 -0.45290 -0.38170 0.01739 180 3S 0.95554 0.15189 -0.56100 0.27725 -0.29813 181 3PX -0.60687 -0.36103 0.02421 0.33824 -0.25187 182 3PY 0.54304 0.08244 -0.10385 0.52431 -0.34569 183 3PZ -0.01442 -0.07988 0.80645 0.62485 -0.05557 184 4XX -0.12189 0.02187 0.13313 -0.14743 0.05865 185 4YY -0.09687 0.01978 -0.01248 0.02544 -0.05782 186 4ZZ -0.20911 -0.06138 0.07091 0.01665 0.11423 187 4XY -0.01943 -0.01850 0.06015 -0.04403 0.00183 188 4XZ 0.03993 -0.00651 -0.00822 -0.07721 -0.02532 189 4YZ -0.00319 0.00000 0.04754 0.01621 -0.00144 111 112 113 114 115 V V V V V Eigenvalues -- 1.17376 1.20401 1.22200 1.25949 1.30555 1 1 C 1S -0.00570 0.01392 -0.01523 0.02210 0.01285 2 2S -0.08947 0.17498 -0.28629 0.40804 0.48293 3 2PX 0.00521 -0.05609 -0.01618 -0.10890 -0.16945 4 2PY 0.01247 -0.00867 -0.01585 0.11844 0.09807 5 2PZ 0.06833 0.03643 0.00991 0.02891 0.08082 6 3S 0.60121 -0.43871 -0.35274 -0.36278 -1.37440 7 3PX -0.10052 0.06735 0.67727 0.57211 1.38740 8 3PY 0.21486 0.24065 -1.73439 -0.55665 -0.50891 9 3PZ -0.14071 -0.03176 -0.32870 -0.28807 -0.68475 10 4XX -0.08623 0.01682 -0.05523 0.00531 0.05748 11 4YY 0.00005 0.02538 -0.01961 0.07613 0.00797 12 4ZZ 0.07768 -0.01571 0.01914 -0.05376 -0.03055 13 4XY 0.01397 0.07064 0.03494 -0.00661 0.05409 14 4XZ -0.07399 -0.03587 0.03526 -0.03217 -0.03597 15 4YZ 0.02261 0.10744 -0.01459 -0.13438 -0.03184 16 2 C 1S 0.00575 0.01392 0.01523 0.02210 -0.01285 17 2S 0.09030 0.17495 0.28632 0.40792 -0.48301 18 2PX -0.00526 -0.05610 0.01618 -0.10885 0.16949 19 2PY 0.01256 0.00865 -0.01584 -0.11841 0.09812 20 2PZ -0.06826 0.03646 -0.00991 0.02887 -0.08082 21 3S -0.60391 -0.43859 0.35263 -0.36249 1.37431 22 3PX 0.10122 0.06745 -0.67718 0.57173 -1.38747 23 3PY 0.21397 -0.24059 -1.73450 0.55667 -0.50925 24 3PZ 0.14037 -0.03190 0.32846 -0.28781 0.68472 25 4XX 0.08630 0.01679 0.05523 0.00529 -0.05747 26 4YY 0.00006 0.02540 0.01962 0.07610 -0.00797 27 4ZZ -0.07776 -0.01570 -0.01914 -0.05372 0.03054 28 4XY 0.01398 -0.07065 0.03495 0.00663 0.05410 29 4XZ 0.07391 -0.03590 -0.03526 -0.03216 0.03599 30 4YZ 0.02258 -0.10744 -0.01459 0.13439 -0.03188 31 3 C 1S 0.00048 -0.00359 -0.01713 -0.01344 0.01413 32 2S 0.02109 -0.13272 -0.45863 -0.21894 0.11894 33 2PX -0.04461 0.04130 -0.11847 0.01343 -0.06389 34 2PY 0.04740 -0.08980 -0.20158 0.03260 0.37720 35 2PZ -0.03809 0.00515 0.06035 -0.05083 0.03214 36 3S 0.02745 0.03088 0.93658 0.63756 -2.44908 37 3PX 0.55239 -0.04361 0.69046 0.08888 0.19409 38 3PY -0.35366 0.56097 1.78906 -0.75969 -1.02533 39 3PZ 1.03689 -0.66732 -0.22603 0.75959 -0.10527 40 4XX -0.06610 -0.01347 0.00980 0.01915 -0.04888 41 4YY 0.02085 -0.03085 -0.16207 0.02600 0.08329 42 4ZZ 0.05804 0.01191 0.06793 -0.08408 -0.06403 43 4XY 0.07855 0.03845 -0.04401 -0.01295 0.02010 44 4XZ -0.07065 -0.07314 0.02350 -0.06189 0.02865 45 4YZ 0.11721 0.07762 0.02510 -0.03444 -0.07171 46 4 C 1S 0.01693 -0.04115 -0.03148 0.00913 -0.02755 47 2S 0.18288 -0.83382 -0.45298 0.22000 -0.46154 48 2PX 0.19939 0.04230 -0.04203 -0.22521 -0.07693 49 2PY -0.00348 0.06668 -0.00491 -0.02773 0.04261 50 2PZ 0.04664 0.05555 -0.09257 0.04430 0.04776 51 3S -1.05914 1.82450 2.28589 -0.93928 1.24728 52 3PX -1.47330 0.01612 -0.22840 0.49642 0.13830 53 3PY -0.28893 0.13911 -1.16906 -0.09161 0.49700 54 3PZ 0.04118 -0.42574 0.29082 0.34529 -0.07868 55 4XX 0.02269 0.03519 -0.03142 -0.04117 -0.03428 56 4YY 0.01049 -0.05292 0.00554 0.02030 -0.02943 57 4ZZ -0.01545 -0.11999 -0.02341 0.03516 0.01597 58 4XY 0.02115 -0.01527 0.03201 -0.13092 0.01584 59 4XZ 0.13900 0.05185 -0.00219 0.07386 -0.02897 60 4YZ -0.02920 -0.12827 -0.05775 0.09531 0.06855 61 5 C 1S -0.01695 -0.04114 0.03148 0.00914 0.02755 62 2S -0.18348 -0.83374 0.45297 0.22012 0.46148 63 2PX -0.19957 0.04236 0.04203 -0.22517 0.07700 64 2PY -0.00356 -0.06669 -0.00492 0.02772 0.04260 65 2PZ -0.04655 0.05557 0.09258 0.04430 -0.04775 66 3S 1.06032 1.82407 -2.28586 -0.93955 -1.24721 67 3PX 1.47373 0.01564 0.22848 0.49636 -0.13850 68 3PY -0.28885 -0.13895 -1.16901 0.09171 0.49703 69 3PZ -0.04147 -0.42581 -0.29098 0.34523 0.07868 70 4XX -0.02268 0.03519 0.03141 -0.04117 0.03431 71 4YY -0.01053 -0.05294 -0.00552 0.02034 0.02942 72 4ZZ 0.01539 -0.11997 0.02341 0.03513 -0.01598 73 4XY 0.02122 0.01526 0.03201 0.13092 0.01580 74 4XZ -0.13894 0.05190 0.00220 0.07389 0.02896 75 4YZ -0.02918 0.12829 -0.05777 -0.09530 0.06860 76 6 C 1S -0.00052 -0.00359 0.01713 -0.01344 -0.01414 77 2S -0.02181 -0.13270 0.45859 -0.21899 -0.11908 78 2PX 0.04447 0.04127 0.11848 0.01346 0.06388 79 2PY 0.04742 0.08977 -0.20157 -0.03249 0.37721 80 2PZ 0.03818 0.00517 -0.06037 -0.05084 -0.03208 81 3S -0.02530 0.03065 -0.93652 0.63810 2.44949 82 3PX -0.55126 -0.04331 -0.69048 0.08889 -0.19405 83 3PY -0.35405 -0.56080 1.78895 0.75922 -1.02555 84 3PZ -1.03786 -0.66704 0.22621 0.75963 0.10498 85 4XX 0.06613 -0.01351 -0.00979 0.01917 0.04886 86 4YY -0.02094 -0.03083 0.16205 0.02597 -0.08328 87 4ZZ -0.05808 0.01192 -0.06793 -0.08406 0.06403 88 4XY 0.07850 -0.03847 -0.04401 0.01296 0.02010 89 4XZ 0.07054 -0.07317 -0.02352 -0.06191 -0.02863 90 4YZ 0.11722 -0.07768 0.02515 0.03445 -0.07176 91 7 H 1S -0.00414 0.09581 -0.42290 -0.14864 -0.21052 92 2S -0.03356 0.05478 -0.60678 -0.26596 -0.47766 93 8 H 1S 0.00428 0.09577 0.42291 -0.14860 0.21055 94 2S 0.03381 0.05470 0.60680 -0.26585 0.47773 95 9 H 1S 0.07239 -0.12982 -0.44023 0.13735 0.36170 96 2S 0.11828 -0.25542 -0.65939 0.11199 0.66026 97 10 H 1S 0.40692 -0.12978 -0.04146 0.01016 -0.16626 98 2S 0.39784 -0.21542 -0.16901 -0.24284 -0.33231 99 11 H 1S -0.40711 -0.12965 0.04144 0.01020 0.16627 100 2S -0.39818 -0.21527 0.16901 -0.24272 0.33240 101 12 H 1S -0.07273 -0.12979 0.44020 0.13724 -0.36180 102 2S -0.11872 -0.25536 0.65936 0.11178 -0.66035 103 13 C 1S 0.00002 -0.00520 0.00000 -0.05555 0.00001 104 2S 0.00023 -0.02496 -0.00001 -0.91514 0.00013 105 2PX 0.00006 0.23828 0.00001 -0.19322 0.00004 106 2PY 0.02719 0.00000 -0.02213 0.00000 -0.06435 107 2PZ 0.00002 -0.08389 0.00000 -0.06457 0.00000 108 3S -0.00029 0.51746 0.00002 1.85113 -0.00026 109 3PX -0.00016 0.00483 0.00000 0.68713 -0.00008 110 3PY 0.36564 -0.00006 -0.45413 0.00005 -0.00232 111 3PZ -0.00022 0.21500 0.00001 0.49208 -0.00006 112 4XX 0.00000 -0.04968 0.00001 -0.02575 0.00000 113 4YY 0.00003 0.12514 0.00000 0.01366 0.00001 114 4ZZ 0.00003 -0.09144 -0.00001 -0.12428 0.00001 115 4XY 0.10866 -0.00002 -0.00945 0.00001 0.07063 116 4XZ -0.00005 0.12810 0.00000 0.13186 -0.00001 117 4YZ 0.02373 0.00000 0.07659 0.00001 0.06983 118 14 C 1S 0.01667 0.00486 0.03846 -0.02083 0.02659 119 2S 0.15245 0.05748 0.56064 -0.44597 0.51170 120 2PX 0.06641 -0.04573 -0.02293 -0.10940 0.07222 121 2PY -0.02528 0.00277 0.01575 0.09256 0.02157 122 2PZ -0.25231 0.16069 -0.09536 0.05600 0.15890 123 3S -0.21412 -0.00114 -2.61256 1.02980 -0.93849 124 3PX -1.26770 -0.16195 0.29099 0.53376 -0.44483 125 3PY 0.67218 0.14384 -1.08054 -0.65878 0.28995 126 3PZ 1.42154 -0.12043 0.04316 -0.44194 -0.78193 127 4XX -0.04199 0.01395 0.00957 -0.05003 0.08093 128 4YY 0.01109 -0.03241 0.00418 0.02417 0.02739 129 4ZZ 0.11261 0.04256 0.03246 -0.04397 -0.05192 130 4XY -0.02441 0.16250 0.05283 0.03770 -0.02309 131 4XZ -0.05183 0.05577 0.01497 -0.02325 -0.00040 132 4YZ -0.03481 0.00813 0.02788 -0.02196 -0.03319 133 15 C 1S -0.01670 0.00488 -0.03846 -0.02083 -0.02659 134 2S -0.15308 0.05765 -0.56069 -0.44603 -0.51162 135 2PX -0.06659 -0.04571 0.02291 -0.10942 -0.07222 136 2PY -0.02515 -0.00277 0.01575 -0.09256 0.02161 137 2PZ 0.25232 0.16062 0.09535 0.05598 -0.15891 138 3S 0.21491 -0.00160 2.61266 1.02972 0.93824 139 3PX 1.26777 -0.16248 -0.29097 0.53393 0.44462 140 3PY 0.67191 -0.14398 -1.08055 0.65902 0.28970 141 3PZ -1.42133 -0.12010 -0.04319 -0.44187 0.78205 142 4XX 0.04187 0.01396 -0.00959 -0.05003 -0.08091 143 4YY -0.01118 -0.03241 -0.00419 0.02416 -0.02740 144 4ZZ -0.11253 0.04259 -0.03244 -0.04397 0.05192 145 4XY -0.02445 -0.16249 0.05283 -0.03771 -0.02310 146 4XZ 0.05183 0.05574 -0.01498 -0.02325 0.00040 147 4YZ -0.03475 -0.00813 0.02791 0.02195 -0.03321 148 16 H 1S 0.00006 -0.04558 -0.00001 -0.26289 0.00003 149 2S 0.00018 -0.14791 -0.00001 -0.58899 0.00009 150 17 H 1S 0.33697 0.06383 0.10257 -0.22195 -0.00257 151 2S 0.58586 -0.20411 0.21167 -0.40229 -0.02474 152 18 H 1S -0.33699 0.06394 -0.10256 -0.22197 0.00262 153 2S -0.58606 -0.20390 -0.21166 -0.40233 0.02482 154 19 H 1S 0.00000 0.16605 0.00000 -0.05678 0.00002 155 2S -0.00002 -0.26282 -0.00002 0.01749 0.00000 156 20 H 1S -0.15553 -0.11616 -0.17752 0.03260 -0.18259 157 2S -0.14651 -0.18633 -0.13225 0.34363 -0.18005 158 21 H 1S 0.15551 -0.11622 0.17750 0.03265 0.18261 159 2S 0.14661 -0.18629 0.13228 0.34369 0.17994 160 22 O 1S 0.00981 0.01937 0.01157 0.00592 0.01189 161 2S 0.15837 0.27858 0.25548 -0.00341 0.32861 162 2PX 0.14253 0.21768 -0.05930 0.02755 0.11418 163 2PY -0.04135 0.00668 0.15581 -0.23861 0.11353 164 2PZ -0.27139 0.18599 0.01528 0.08668 -0.06272 165 3S -0.74781 -0.67000 -0.36897 -0.28837 -0.47685 166 3PX -0.56925 -0.34133 0.29474 -0.06112 -0.06955 167 3PY 0.01522 -0.10868 -0.21437 0.39011 -0.25579 168 3PZ 0.46375 -0.28826 -0.20850 -0.26889 0.19773 169 4XX 0.11087 0.14803 0.09520 0.03556 0.10920 170 4YY 0.05181 -0.04287 0.12863 -0.11708 0.14712 171 4ZZ -0.02680 0.14689 0.00441 0.12033 0.01250 172 4XY -0.00790 -0.03508 -0.00926 -0.00450 -0.00473 173 4XZ 0.04821 -0.05614 -0.06987 0.01370 -0.11771 174 4YZ -0.04740 0.08067 0.00805 0.03000 -0.08830 175 23 O 1S -0.00980 0.01937 -0.01157 0.00592 -0.01189 176 2S -0.15832 0.27870 -0.25545 -0.00347 -0.32853 177 2PX -0.14263 0.21773 0.05933 0.02749 -0.11416 178 2PY -0.04157 -0.00670 0.15583 0.23861 0.11346 179 2PZ 0.27135 0.18584 -0.01525 0.08672 0.06270 180 3S 0.74765 -0.67035 0.36888 -0.28826 0.47676 181 3PX 0.56942 -0.34153 -0.29482 -0.06100 0.06950 182 3PY 0.01570 0.10872 -0.21441 -0.39013 -0.25566 183 3PZ -0.46360 -0.28799 0.20845 -0.26900 -0.19767 184 4XX -0.11084 0.14809 -0.09517 0.03554 -0.10918 185 4YY -0.05174 -0.04282 -0.12863 -0.11710 -0.14708 186 4ZZ 0.02674 0.14688 -0.00440 0.12033 -0.01251 187 4XY -0.00788 0.03509 -0.00927 0.00451 -0.00472 188 4XZ -0.04821 -0.05615 0.06987 0.01372 0.11768 189 4YZ -0.04742 -0.08065 0.00804 -0.03002 -0.08829 116 117 118 119 120 V V V V V Eigenvalues -- 1.33190 1.37716 1.39365 1.49006 1.49437 1 1 C 1S 0.00002 0.01694 0.00488 0.00616 0.01508 2 2S -0.01933 0.26466 0.11713 0.15313 0.24863 3 2PX 0.05998 0.00370 -0.06031 -0.08241 -0.06953 4 2PY -0.02452 -0.00399 0.00251 0.09740 0.01960 5 2PZ -0.01197 0.04034 -0.02164 -0.13198 -0.00124 6 3S -0.37159 -0.47356 -0.18364 0.09378 -1.11954 7 3PX 0.09052 0.25602 0.08008 0.43978 0.56649 8 3PY 0.16944 0.60845 -0.02328 -0.57967 -1.08815 9 3PZ -0.10266 0.00470 -0.01779 -0.20441 -0.24558 10 4XX 0.11836 0.04604 -0.01686 -0.01988 -0.03161 11 4YY 0.00216 0.01602 0.00900 0.03523 -0.01146 12 4ZZ -0.12515 -0.03118 0.00934 -0.02388 0.05201 13 4XY -0.03427 0.02260 0.12925 0.18458 0.02688 14 4XZ 0.08676 -0.01551 -0.01038 -0.11398 -0.09289 15 4YZ 0.03054 0.01187 0.20294 0.37921 -0.01965 16 2 C 1S 0.00003 -0.01694 0.00487 0.00616 -0.01508 17 2S -0.01916 -0.26466 0.11706 0.15311 -0.24864 18 2PX 0.05996 -0.00369 -0.06030 -0.08240 0.06951 19 2PY 0.02453 -0.00398 -0.00251 -0.09739 0.01959 20 2PZ -0.01195 -0.04034 -0.02164 -0.13198 0.00122 21 3S -0.37213 0.47353 -0.18342 0.09390 1.11964 22 3PX 0.09080 -0.25604 0.07991 0.43972 -0.56645 23 3PY -0.16947 0.60843 0.02323 0.57976 -1.08812 24 3PZ -0.10279 -0.00465 -0.01771 -0.20431 0.24542 25 4XX 0.11838 -0.04602 -0.01685 -0.01985 0.03160 26 4YY 0.00218 -0.01602 0.00903 0.03530 0.01147 27 4ZZ -0.12516 0.03116 0.00930 -0.02398 -0.05201 28 4XY 0.03426 0.02262 -0.12925 -0.18457 0.02682 29 4XZ 0.08676 0.01553 -0.01038 -0.11398 0.09289 30 4YZ -0.03052 0.01188 -0.20294 -0.37921 -0.01971 31 3 C 1S -0.03059 0.01334 0.02890 -0.04278 -0.00960 32 2S -0.41603 0.14728 0.56568 -0.58468 -0.14526 33 2PX -0.04645 0.01621 -0.17066 0.01494 -0.11574 34 2PY 0.03113 0.07660 0.01004 0.07949 0.12607 35 2PZ 0.01080 -0.09782 -0.00967 -0.08940 0.07886 36 3S 1.54702 -0.61853 -1.30937 1.94068 0.05956 37 3PX 0.20173 -0.01721 0.31174 -0.36710 0.41223 38 3PY -0.13640 -0.77999 -0.20990 -0.66013 -0.21663 39 3PZ 0.28027 0.84705 -0.39158 0.96750 -0.33580 40 4XX -0.12751 -0.06574 0.02052 -0.13013 -0.07796 41 4YY -0.02128 0.07414 0.01466 0.03103 0.00407 42 4ZZ 0.10233 0.01132 0.01592 0.05357 0.04358 43 4XY 0.08294 0.00254 0.03857 -0.11963 0.12754 44 4XZ -0.04528 0.05495 -0.04721 0.00416 -0.02989 45 4YZ 0.18894 0.05146 -0.01138 0.05998 0.06232 46 4 C 1S 0.03135 0.00303 -0.02714 0.02532 -0.00213 47 2S 0.28499 0.01451 -0.25534 0.17802 -0.10689 48 2PX -0.05703 0.08851 -0.09183 0.02847 0.01424 49 2PY -0.02499 0.01435 -0.00154 0.00110 0.01146 50 2PZ -0.04117 0.03523 -0.05502 0.15304 0.02063 51 3S -1.11476 -0.56619 1.11286 -1.52074 0.32242 52 3PX 0.04887 -0.71593 0.10356 -0.06817 -0.26136 53 3PY -0.30142 -0.01490 0.31238 -0.42194 0.08265 54 3PZ 0.26619 0.13696 -0.19144 0.35500 -0.02742 55 4XX 0.11373 0.00828 -0.03923 -0.02661 0.00813 56 4YY 0.03717 -0.00279 -0.02740 0.01640 -0.00529 57 4ZZ -0.10278 -0.01072 0.00929 0.01572 0.00002 58 4XY -0.04494 0.00231 0.00497 0.04888 0.02108 59 4XZ 0.05136 0.05223 -0.04908 -0.05656 0.02860 60 4YZ -0.16482 0.00778 -0.02364 0.09068 -0.01306 61 5 C 1S 0.03135 -0.00302 -0.02714 0.02532 0.00213 62 2S 0.28497 -0.01438 -0.25531 0.17797 0.10693 63 2PX -0.05700 -0.08853 -0.09184 0.02848 -0.01424 64 2PY 0.02499 0.01436 0.00154 -0.00112 0.01147 65 2PZ -0.04116 -0.03522 -0.05503 0.15305 -0.02061 66 3S -1.11484 0.56573 1.11279 -1.52063 -0.32257 67 3PX 0.04868 0.71596 0.10362 -0.06825 0.26136 68 3PY 0.30129 -0.01475 -0.31234 0.42185 0.08269 69 3PZ 0.26628 -0.13687 -0.19146 0.35502 0.02744 70 4XX 0.11373 -0.00826 -0.03923 -0.02661 -0.00814 71 4YY 0.03714 0.00280 -0.02740 0.01641 0.00531 72 4ZZ -0.10274 0.01071 0.00930 0.01570 -0.00001 73 4XY 0.04494 0.00233 -0.00496 -0.04888 0.02107 74 4XZ 0.05137 -0.05222 -0.04909 -0.05655 -0.02859 75 4YZ 0.16483 0.00779 0.02364 -0.09070 -0.01307 76 6 C 1S -0.03058 -0.01335 0.02889 -0.04278 0.00960 77 2S -0.41596 -0.14738 0.56566 -0.58472 0.14530 78 2PX -0.04645 -0.01621 -0.17066 0.01494 0.11573 79 2PY -0.03119 0.07658 -0.01002 -0.07951 0.12608 80 2PZ 0.01078 0.09783 -0.00968 -0.08941 -0.07887 81 3S 1.54649 0.61891 -1.30908 1.94077 -0.05967 82 3PX 0.20169 0.01723 0.31170 -0.36704 -0.41220 83 3PY 0.13660 -0.77981 0.20993 0.66011 -0.21666 84 3PZ 0.28048 -0.84699 -0.39160 0.96751 0.33593 85 4XX -0.12752 0.06571 0.02054 -0.13011 0.07792 86 4YY -0.02122 -0.07416 0.01465 0.03105 -0.00406 87 4ZZ 0.10230 -0.01129 0.01593 0.05352 -0.04356 88 4XY -0.08295 0.00255 -0.03857 0.11962 0.12755 89 4XZ -0.04527 -0.05495 -0.04722 0.00419 0.02988 90 4YZ -0.18897 0.05142 0.01138 -0.05996 0.06232 91 7 H 1S -0.01285 0.10874 0.02303 -0.21202 -0.17182 92 2S 0.02329 0.14505 -0.01664 -0.30129 -0.33238 93 8 H 1S -0.01284 -0.10876 0.02305 -0.21203 0.17180 94 2S 0.02328 -0.14505 -0.01659 -0.30130 0.33234 95 9 H 1S -0.15019 0.19394 0.19769 -0.09542 0.00524 96 2S -0.07895 0.26243 0.26642 0.05932 0.13753 97 10 H 1S 0.18820 0.14938 -0.05344 0.11247 -0.00944 98 2S 0.00947 0.17755 -0.20512 0.16603 0.01550 99 11 H 1S 0.18822 -0.14933 -0.05344 0.11246 0.00945 100 2S 0.00949 -0.17752 -0.20511 0.16603 -0.01548 101 12 H 1S -0.15011 -0.19397 0.19767 -0.09541 -0.00522 102 2S -0.07882 -0.26242 0.26638 0.05936 -0.13753 103 13 C 1S -0.01077 0.00000 -0.06361 -0.00358 0.00000 104 2S -0.27810 -0.00004 -0.94892 0.06520 -0.00002 105 2PX -0.03895 0.00000 -0.01478 -0.08659 0.00000 106 2PY 0.00002 -0.23191 -0.00001 0.00000 -0.04775 107 2PZ 0.00097 0.00000 0.01150 -0.00622 0.00001 108 3S 0.47548 0.00007 3.36035 -0.53707 0.00004 109 3PX -0.11766 0.00005 0.18561 0.27736 -0.00001 110 3PY 0.00005 -1.32312 -0.00003 0.00002 -0.09425 111 3PZ -0.23853 0.00000 -0.63669 0.42217 -0.00004 112 4XX -0.13974 0.00000 -0.08237 0.06927 0.00002 113 4YY 0.03976 0.00000 0.04782 -0.09627 -0.00001 114 4ZZ 0.06372 0.00000 0.02855 -0.00679 0.00000 115 4XY 0.00000 -0.12503 0.00001 0.00003 -0.37616 116 4XZ 0.05745 0.00000 -0.05609 -0.04429 -0.00001 117 4YZ -0.00001 0.17179 0.00002 0.00002 -0.39191 118 14 C 1S 0.00286 -0.01674 0.01818 0.01304 0.01470 119 2S -0.00915 -0.10823 0.30588 0.18866 0.29777 120 2PX 0.02382 0.01367 0.05674 -0.06584 -0.03534 121 2PY 0.02518 -0.01187 0.05805 0.05660 -0.02419 122 2PZ -0.07797 -0.09749 0.05288 0.06839 -0.00900 123 3S -0.18753 0.43978 -0.84761 -0.63419 -0.99841 124 3PX -0.20937 0.36977 0.42631 0.30986 0.76763 125 3PY -0.05417 1.85490 0.12204 -0.15438 -0.03846 126 3PZ -0.03102 0.49638 -0.19433 -0.64939 -0.00161 127 4XX 0.15969 -0.18445 -0.11052 0.04711 -0.05281 128 4YY -0.00043 0.01962 0.05074 0.06440 0.01373 129 4ZZ -0.17062 0.11913 0.07011 -0.09697 0.04749 130 4XY 0.11018 -0.00282 0.07458 -0.10350 -0.10961 131 4XZ 0.12228 0.02420 0.06178 -0.13038 -0.04961 132 4YZ 0.16703 -0.04982 -0.07199 0.09529 0.04725 133 15 C 1S 0.00286 0.01674 0.01818 0.01304 -0.01471 134 2S -0.00917 0.10822 0.30580 0.18875 -0.29786 135 2PX 0.02383 -0.01367 0.05673 -0.06584 0.03534 136 2PY -0.02517 -0.01188 -0.05805 -0.05660 -0.02417 137 2PZ -0.07797 0.09747 0.05287 0.06839 0.00901 138 3S -0.18740 -0.43977 -0.84738 -0.63447 0.99870 139 3PX -0.20937 -0.36985 0.42637 0.30998 -0.76763 140 3PY 0.05373 1.85497 -0.12200 0.15453 -0.03842 141 3PZ -0.03106 -0.49626 -0.19424 -0.64930 0.00158 142 4XX 0.15965 0.18448 -0.11053 0.04712 0.05281 143 4YY -0.00041 -0.01961 0.05072 0.06441 -0.01373 144 4ZZ -0.17062 -0.11918 0.07013 -0.09700 -0.04750 145 4XY -0.11018 -0.00280 -0.07459 0.10352 -0.10962 146 4XZ 0.12230 -0.02417 0.06176 -0.13037 0.04959 147 4YZ -0.16700 -0.04984 0.07198 -0.09529 0.04723 148 16 H 1S 0.08345 0.00000 -0.27476 -0.04380 0.00000 149 2S -0.13930 -0.00004 -0.22206 -0.11161 0.00001 150 17 H 1S -0.04211 0.17551 0.08888 -0.06346 0.06925 151 2S 0.10313 0.41883 0.03748 -0.15334 0.13864 152 18 H 1S -0.04209 -0.17552 0.08887 -0.06342 -0.06928 153 2S 0.10318 -0.41883 0.03745 -0.15331 -0.13868 154 19 H 1S -0.07892 0.00000 -0.34307 0.09944 -0.00001 155 2S -0.06441 0.00001 -0.43770 0.25247 -0.00002 156 20 H 1S 0.17998 -0.11177 -0.08311 0.12618 -0.05486 157 2S 0.11027 -0.15273 -0.09039 0.05961 -0.12417 158 21 H 1S 0.17995 0.11182 -0.08307 0.12615 0.05486 159 2S 0.11016 0.15280 -0.09040 0.05958 0.12421 160 22 O 1S 0.00398 0.01450 0.00701 -0.02291 -0.01326 161 2S -0.00694 0.18841 -0.04963 -0.28087 -0.13733 162 2PX -0.13971 -0.34762 -0.36493 0.05032 0.05716 163 2PY -0.06196 0.19780 0.08274 -0.05365 -0.03561 164 2PZ -0.16463 0.26783 0.05006 0.06329 0.10003 165 3S -0.16479 -0.62763 -0.26917 1.05655 0.67198 166 3PX 0.28265 1.10961 1.15189 -0.04195 0.06173 167 3PY 0.06260 -0.76069 -0.48147 0.31341 0.07349 168 3PZ 0.35919 -0.92701 -0.37015 -0.13597 -0.43519 169 4XX -0.07915 0.05770 0.00887 -0.11190 -0.17909 170 4YY -0.03762 0.15918 -0.06004 -0.02283 -0.00837 171 4ZZ 0.12609 -0.05957 0.04098 -0.10185 0.07272 172 4XY -0.08931 -0.08389 -0.10216 0.09193 0.26997 173 4XZ -0.09310 0.06227 0.05351 0.01441 0.05056 174 4YZ -0.11404 0.07402 0.00429 -0.03118 0.21315 175 23 O 1S 0.00398 -0.01450 0.00701 -0.02291 0.01327 176 2S -0.00697 -0.18839 -0.04968 -0.28088 0.13738 177 2PX -0.13975 0.34761 -0.36492 0.05031 -0.05715 178 2PY 0.06194 0.19782 -0.08273 0.05366 -0.03560 179 2PZ -0.16459 -0.26784 0.05005 0.06331 -0.10004 180 3S -0.16471 0.62753 -0.26908 1.05661 -0.67217 181 3PX 0.28279 -1.10961 1.15181 -0.04192 -0.06179 182 3PY -0.06251 -0.76076 0.48145 -0.31342 0.07348 183 3PZ 0.35909 0.92700 -0.37011 -0.13605 0.43523 184 4XX -0.07916 -0.05770 0.00885 -0.11192 0.17909 185 4YY -0.03763 -0.15918 -0.06005 -0.02283 0.00842 186 4ZZ 0.12607 0.05959 0.04099 -0.10184 -0.07273 187 4XY 0.08933 -0.08387 0.10214 -0.09197 0.26997 188 4XZ -0.09310 -0.06230 0.05353 0.01441 -0.05057 189 4YZ 0.11403 0.07402 -0.00430 0.03115 0.21315 121 122 123 124 125 V V V V V Eigenvalues -- 1.53748 1.58190 1.58978 1.63593 1.64037 1 1 C 1S 0.00609 -0.00416 -0.01558 -0.00199 0.01950 2 2S 0.28760 -0.01517 -0.30627 -0.31538 0.34102 3 2PX -0.15698 -0.11131 0.10644 0.16435 -0.06842 4 2PY 0.06803 -0.02521 0.02296 -0.11607 -0.05890 5 2PZ 0.07554 -0.03209 0.06395 -0.12916 0.09961 6 3S 0.18489 0.23227 1.65834 -0.54495 -2.18517 7 3PX 0.33323 -0.27587 -0.83936 -0.31822 1.15058 8 3PY -0.49935 0.06912 0.76924 0.83764 -1.49959 9 3PZ -0.05660 0.05358 0.27452 0.21330 -0.67668 10 4XX -0.11226 -0.05847 0.12178 -0.05727 0.21634 11 4YY 0.05567 -0.01150 0.00846 -0.01752 -0.03904 12 4ZZ 0.03392 0.07585 -0.13050 0.09065 -0.18807 13 4XY 0.01459 0.15859 0.01838 -0.07742 0.00630 14 4XZ -0.08939 0.11518 0.13922 -0.05799 0.10165 15 4YZ -0.17113 0.17422 0.06834 0.04590 0.01734 16 2 C 1S 0.00608 -0.00416 0.01558 -0.00200 -0.01950 17 2S 0.28747 -0.01516 0.30636 -0.31553 -0.34100 18 2PX -0.15693 -0.11131 -0.10648 0.16437 0.06844 19 2PY -0.06805 0.02521 0.02295 0.11607 -0.05895 20 2PZ 0.07554 -0.03211 -0.06394 -0.12917 -0.09960 21 3S 0.18564 0.23220 -1.65835 -0.54404 2.18543 22 3PX 0.33283 -0.27587 0.83945 -0.31863 -1.15038 23 3PY 0.49890 -0.06909 0.76941 -0.83827 -1.49934 24 3PZ -0.05636 0.05360 -0.27443 0.21342 0.67638 25 4XX -0.11225 -0.05852 -0.12181 -0.05733 -0.21626 26 4YY 0.05564 -0.01147 -0.00845 -0.01749 0.03901 27 4ZZ 0.03395 0.07587 0.13051 0.09068 0.18804 28 4XY -0.01458 -0.15860 0.01836 0.07743 0.00634 29 4XZ -0.08937 0.11512 -0.13927 -0.05800 -0.10169 30 4YZ 0.17111 -0.17422 0.06834 -0.04592 0.01734 31 3 C 1S 0.02747 0.06379 -0.00085 -0.03852 -0.00420 32 2S 0.28520 0.71390 0.08127 -0.40422 -0.26044 33 2PX 0.01793 0.05134 -0.01162 -0.07637 -0.03605 34 2PY 0.04904 0.00138 -0.00552 -0.07133 0.05553 35 2PZ 0.00494 -0.05387 -0.00258 -0.01179 -0.02874 36 3S -1.01550 -2.83690 0.62429 1.62623 -0.41693 37 3PX -0.35375 0.83832 0.29770 0.36009 -0.00433 38 3PY -0.34003 0.01932 -0.49412 0.55461 0.54022 39 3PZ -0.22357 0.59905 0.52653 -0.05362 -0.27183 40 4XX 0.04939 -0.01771 0.17247 0.06586 0.18367 41 4YY 0.04134 0.02398 0.01769 -0.05535 -0.04357 42 4ZZ -0.06340 0.04935 -0.17951 -0.03465 -0.15609 43 4XY -0.01883 0.16509 -0.13397 0.12278 0.08545 44 4XZ 0.03990 -0.13665 0.14200 -0.14305 -0.00339 45 4YZ 0.00587 -0.01891 -0.25968 -0.08811 -0.20286 46 4 C 1S -0.04552 -0.00344 0.04148 0.01419 -0.03483 47 2S -0.66593 0.01016 0.54535 0.17061 -0.51476 48 2PX 0.08375 0.04931 0.03736 0.10133 0.16253 49 2PY 0.10226 -0.03898 0.04005 -0.00703 0.04711 50 2PZ 0.10610 -0.03086 -0.00886 0.04676 0.07793 51 3S 1.45376 0.29917 -2.28247 -0.59654 1.79320 52 3PX -0.14068 -0.14505 -0.57428 -0.61976 -0.87311 53 3PY 0.18249 0.16731 0.57203 -0.23471 -0.41516 54 3PZ -0.35679 -0.09717 0.08550 0.00923 -0.36756 55 4XX 0.00792 -0.03604 -0.01798 -0.09288 -0.01431 56 4YY -0.04896 -0.05049 -0.03114 -0.01353 -0.02540 57 4ZZ -0.01709 0.10180 0.07264 0.11411 0.03077 58 4XY -0.03041 -0.11318 0.03648 -0.37443 -0.06468 59 4XZ 0.05251 0.18958 -0.02514 0.26626 0.16436 60 4YZ 0.07871 -0.01799 0.15639 0.06803 0.06188 61 5 C 1S -0.04550 -0.00343 -0.04149 0.01419 0.03484 62 2S -0.66569 0.01027 -0.54552 0.17073 0.51487 63 2PX 0.08375 0.04929 -0.03733 0.10128 -0.16260 64 2PY -0.10227 0.03899 0.04001 0.00704 0.04715 65 2PZ 0.10607 -0.03087 0.00891 0.04674 -0.07793 66 3S 1.45280 0.29883 2.28274 -0.59699 -1.79354 67 3PX -0.14069 -0.14487 0.57421 -0.61952 0.87338 68 3PY -0.18271 -0.16739 0.57209 0.23455 -0.41517 69 3PZ -0.35673 -0.09713 -0.08553 0.00937 0.36764 70 4XX 0.00792 -0.03604 0.01797 -0.09290 0.01432 71 4YY -0.04895 -0.05048 0.03111 -0.01347 0.02542 72 4ZZ -0.01709 0.10180 -0.07261 0.11408 -0.03080 73 4XY 0.03040 0.11315 0.03647 0.37438 -0.06475 74 4XZ 0.05250 0.18958 0.02513 0.26626 -0.16447 75 4YZ -0.07875 0.01800 0.15634 -0.06802 0.06195 76 6 C 1S 0.02747 0.06380 0.00085 -0.03851 0.00419 77 2S 0.28528 0.71393 -0.08129 -0.40415 0.26036 78 2PX 0.01794 0.05133 0.01161 -0.07635 0.03602 79 2PY -0.04903 -0.00136 -0.00552 0.07135 0.05552 80 2PZ 0.00493 -0.05385 0.00260 -0.01178 0.02872 81 3S -1.01536 -2.83694 -0.62419 1.62638 0.41736 82 3PX -0.35370 0.83838 -0.29784 0.36008 0.00404 83 3PY 0.34029 -0.01939 -0.49407 -0.55435 0.54045 84 3PZ -0.22330 0.59901 -0.52667 -0.05360 0.27196 85 4XX 0.04942 -0.01775 -0.17243 0.06583 -0.18378 86 4YY 0.04136 0.02397 -0.01765 -0.05537 0.04366 87 4ZZ -0.06344 0.04940 0.17942 -0.03460 0.15610 88 4XY 0.01886 -0.16509 -0.13393 -0.12272 0.08561 89 4XZ 0.03994 -0.13669 -0.14198 -0.14307 0.00348 90 4YZ -0.00581 0.01885 -0.25971 0.08805 -0.20291 91 7 H 1S -0.05883 0.13809 0.10746 0.15650 -0.27833 92 2S -0.25583 0.09010 0.27388 0.38202 -0.56062 93 8 H 1S -0.05875 0.13809 -0.10746 0.15660 0.27817 94 2S -0.25567 0.09011 -0.27395 0.38222 0.56045 95 9 H 1S 0.18535 0.31004 0.04717 -0.27952 -0.06401 96 2S 0.21392 0.18797 0.12467 -0.33528 -0.13286 97 10 H 1S -0.18835 -0.07732 0.26378 0.17719 -0.09247 98 2S -0.01991 0.00170 0.25848 0.31975 0.24877 99 11 H 1S -0.18827 -0.07731 -0.26383 0.17721 0.09251 100 2S -0.01987 0.00166 -0.25846 0.31967 -0.24887 101 12 H 1S 0.18538 0.31003 -0.04717 -0.27949 0.06401 102 2S 0.21399 0.18797 -0.12469 -0.33522 0.13291 103 13 C 1S -0.02020 0.03857 0.00000 -0.01703 -0.00001 104 2S -0.07000 0.35135 -0.00001 -0.13422 -0.00016 105 2PX 0.05953 0.03559 -0.00001 -0.00613 0.00001 106 2PY 0.00000 0.00001 0.00088 0.00002 0.10644 107 2PZ 0.06415 0.11555 0.00001 -0.01980 -0.00001 108 3S 0.58440 -1.61013 -0.00001 0.59482 0.00072 109 3PX 0.09424 -0.50231 0.00004 0.18531 0.00008 110 3PY 0.00000 0.00001 -0.00387 0.00003 0.19268 111 3PZ -0.33590 -0.29573 0.00002 0.17473 -0.00021 112 4XX -0.09345 -0.01617 0.00000 0.00193 0.00000 113 4YY -0.03795 -0.01899 -0.00002 -0.03548 0.00004 114 4ZZ 0.09415 0.01840 0.00002 0.02861 -0.00004 115 4XY 0.00001 0.00002 -0.10052 0.00000 0.00821 116 4XZ -0.17125 -0.05352 -0.00002 -0.02235 -0.00002 117 4YZ 0.00001 0.00002 -0.11027 -0.00001 -0.02057 118 14 C 1S 0.01491 -0.07388 0.03415 0.03607 -0.00993 119 2S 0.31585 -0.89581 0.37585 0.63912 -0.05940 120 2PX -0.05531 0.05672 0.03607 0.08357 0.01304 121 2PY 0.06375 -0.04074 -0.05830 0.06804 0.03024 122 2PZ 0.18087 0.00364 -0.11729 0.13056 -0.10191 123 3S -0.66467 3.49988 -1.05743 -1.33120 -0.40236 124 3PX 0.47571 -0.04817 -0.77850 -0.01863 0.44095 125 3PY -0.04028 -0.98613 -0.20120 0.20619 -0.20736 126 3PZ -0.66405 0.50309 1.19223 -0.27874 0.24581 127 4XX 0.15719 0.05468 0.09143 -0.00381 -0.04805 128 4YY 0.04679 -0.07315 -0.03903 0.07489 0.00907 129 4ZZ -0.20520 -0.03110 0.00372 -0.05094 0.00431 130 4XY -0.10271 -0.02576 0.13504 -0.04541 -0.00814 131 4XZ 0.04234 -0.04706 0.00853 -0.03614 -0.00862 132 4YZ 0.18984 -0.03667 0.15720 -0.04533 -0.01237 133 15 C 1S 0.01492 -0.07387 -0.03414 0.03607 0.00993 134 2S 0.31597 -0.89575 -0.37566 0.63911 0.05929 135 2PX -0.05530 0.05672 -0.03609 0.08358 -0.01306 136 2PY -0.06373 0.04075 -0.05833 -0.06804 0.03034 137 2PZ 0.18084 0.00366 0.11733 0.13058 0.10189 138 3S -0.66500 3.49969 1.05691 -1.33093 0.40228 139 3PX 0.47551 -0.04817 0.77871 -0.01887 -0.44117 140 3PY 0.04033 0.98608 -0.20116 -0.20626 -0.20756 141 3PZ -0.66375 0.50298 -1.19242 -0.27872 -0.24588 142 4XX 0.15720 0.05467 -0.09140 -0.00379 0.04798 143 4YY 0.04681 -0.07315 0.03904 0.07488 -0.00898 144 4ZZ -0.20521 -0.03109 -0.00376 -0.05094 -0.00433 145 4XY 0.10269 0.02580 0.13505 0.04541 -0.00814 146 4XZ 0.04238 -0.04706 -0.00851 -0.03615 0.00855 147 4YZ -0.18985 0.03666 0.15719 0.04533 -0.01245 148 16 H 1S -0.09710 0.25487 -0.00002 -0.11773 -0.00002 149 2S 0.13847 0.37820 -0.00001 -0.23255 -0.00001 150 17 H 1S -0.01743 -0.33708 0.27290 0.18091 0.06014 151 2S -0.20740 -0.31730 0.45599 0.07279 0.13363 152 18 H 1S -0.01736 -0.33710 -0.27286 0.18090 -0.06015 153 2S -0.20729 -0.31733 -0.45599 0.07278 -0.13363 154 19 H 1S 0.02981 0.08886 0.00002 -0.00614 -0.00007 155 2S -0.07982 -0.04607 0.00002 0.01749 -0.00010 156 20 H 1S -0.16204 -0.02062 0.06008 -0.06884 -0.28632 157 2S -0.26988 -0.03410 -0.03549 -0.11898 -0.28071 158 21 H 1S -0.16197 -0.02056 -0.06012 -0.06876 0.28639 159 2S -0.26985 -0.03404 0.03544 -0.11891 0.28081 160 22 O 1S -0.01429 0.02132 0.02092 -0.01371 -0.02305 161 2S -0.10095 0.23924 0.33576 -0.11716 -0.55616 162 2PX -0.03183 0.07252 0.06259 -0.02199 -0.10030 163 2PY 0.06422 -0.06922 0.02643 0.02029 -0.12522 164 2PZ 0.03760 -0.16223 -0.00456 0.07427 -0.06149 165 3S 0.52349 -0.97734 -1.03914 0.49730 1.26490 166 3PX 0.40233 -0.71846 -0.38944 0.26949 0.22252 167 3PY -0.13155 0.25524 -0.09324 -0.04719 0.38557 168 3PZ -0.09317 0.66990 0.00639 -0.23827 0.03470 169 4XX -0.25272 0.05689 0.10184 -0.05485 -0.08650 170 4YY 0.11508 0.16738 0.08145 -0.03043 -0.21834 171 4ZZ 0.01354 -0.02761 0.06380 -0.03791 -0.05798 172 4XY 0.00873 0.01769 0.10142 0.00416 -0.08124 173 4XZ -0.16640 -0.10467 -0.07986 0.01598 0.20944 174 4YZ -0.16989 -0.02018 0.14677 -0.03523 -0.04576 175 23 O 1S -0.01428 0.02131 -0.02093 -0.01370 0.02307 176 2S -0.10088 0.23925 -0.33588 -0.11697 0.55650 177 2PX -0.03181 0.07254 -0.06259 -0.02197 0.10028 178 2PY -0.06422 0.06922 0.02643 -0.02033 -0.12527 179 2PZ 0.03760 -0.16222 0.00458 0.07428 0.06145 180 3S 0.52329 -0.97728 1.03962 0.49677 -1.26605 181 3PX 0.40225 -0.71844 0.38955 0.26940 -0.22240 182 3PY 0.13159 -0.25527 -0.09328 0.04734 0.38599 183 3PZ -0.09315 0.66983 -0.00645 -0.23823 -0.03470 184 4XX -0.25269 0.05686 -0.10196 -0.05481 0.08666 185 4YY 0.11509 0.16741 -0.08145 -0.03035 0.21846 186 4ZZ 0.01356 -0.02761 -0.06379 -0.03789 0.05797 187 4XY -0.00877 -0.01772 0.10140 -0.00418 -0.08123 188 4XZ -0.16644 -0.10468 0.07983 0.01592 -0.20948 189 4YZ 0.16985 0.02017 0.14684 0.03522 -0.04585 126 127 128 129 130 V V V V V Eigenvalues -- 1.67745 1.69804 1.71820 1.73115 1.76147 1 1 C 1S -0.00259 0.00100 0.00418 -0.00810 0.00349 2 2S -0.11659 0.01997 0.21956 -0.05707 0.27364 3 2PX 0.10693 0.03526 -0.08032 -0.04360 -0.00865 4 2PY 0.10525 0.02931 -0.08395 -0.03639 0.01723 5 2PZ -0.00352 0.04997 0.08730 0.00721 -0.00917 6 3S 0.37111 0.05602 -0.31997 0.17720 -0.15127 7 3PX 0.09858 0.02689 0.01137 -0.00243 0.53664 8 3PY -0.46822 -0.18479 0.25299 -0.10341 -0.49851 9 3PZ -0.11954 -0.17486 -0.11280 0.09762 -0.20420 10 4XX 0.17829 0.28857 0.00919 -0.08960 -0.08745 11 4YY -0.07373 -0.00786 0.07537 -0.02581 0.03738 12 4ZZ -0.07390 -0.27589 -0.09546 0.10837 0.05752 13 4XY -0.08818 -0.00118 -0.04838 -0.03661 -0.23719 14 4XZ -0.07709 0.19601 0.27105 -0.01762 -0.06562 15 4YZ -0.06144 0.00673 0.01306 0.03332 0.04988 16 2 C 1S -0.00258 0.00099 0.00418 0.00810 0.00347 17 2S -0.11637 0.01989 0.21965 0.05715 0.27346 18 2PX 0.10687 0.03526 -0.08037 0.04360 -0.00864 19 2PY -0.10520 -0.02932 0.08396 -0.03640 -0.01726 20 2PZ -0.00349 0.04996 0.08732 -0.00716 -0.00919 21 3S 0.36972 0.05651 -0.32050 -0.17719 -0.14998 22 3PX 0.09933 0.02666 0.01169 0.00249 0.53596 23 3PY 0.46925 0.18453 -0.25257 -0.10325 0.49780 24 3PZ -0.11986 -0.17470 -0.11293 -0.09777 -0.20383 25 4XX 0.17836 0.28852 0.00917 0.08975 -0.08750 26 4YY -0.07377 -0.00786 0.07535 0.02581 0.03743 27 4ZZ -0.07394 -0.27585 -0.09544 -0.10852 0.05753 28 4XY 0.08821 0.00117 0.04835 -0.03659 0.23721 29 4XZ -0.07707 0.19600 0.27103 0.01774 -0.06553 30 4YZ 0.06143 -0.00668 -0.01304 0.03338 -0.04987 31 3 C 1S -0.00478 0.00804 -0.01621 -0.01320 0.01565 32 2S 0.06552 0.05516 -0.13991 -0.10846 0.00024 33 2PX -0.11934 0.05792 0.06737 0.00109 0.11888 34 2PY 0.05042 0.05363 -0.08422 0.00141 0.17681 35 2PZ -0.04280 0.12594 -0.13758 0.02730 -0.12868 36 3S -0.00487 -0.28816 0.72770 0.46085 -0.28072 37 3PX 0.03672 0.08698 -0.20978 0.08974 -0.04557 38 3PY -0.51394 -0.33467 0.47247 0.03828 -1.14671 39 3PZ 0.00309 0.08373 0.26427 0.35333 -0.02446 40 4XX -0.17053 -0.01537 -0.11837 0.06665 -0.11470 41 4YY 0.09359 0.02749 -0.05989 0.03338 0.06471 42 4ZZ 0.06849 -0.00425 0.17560 -0.10635 0.08847 43 4XY -0.20469 0.11176 0.07516 0.04855 0.06570 44 4XZ -0.03527 -0.00818 0.03801 -0.20369 0.08595 45 4YZ 0.08567 0.26946 -0.16716 -0.08461 -0.04783 46 4 C 1S 0.00325 -0.01159 0.00721 0.03674 -0.01792 47 2S -0.09345 -0.30292 -0.07381 0.43005 -0.24108 48 2PX -0.01428 -0.03061 -0.05053 -0.06471 0.01001 49 2PY -0.00367 0.15722 -0.07408 0.04631 -0.08262 50 2PZ 0.03825 0.08530 0.18688 -0.02177 0.06727 51 3S 0.03720 0.25083 -0.28331 -1.65949 0.47991 52 3PX -0.03325 0.01639 0.20284 0.61666 -0.07141 53 3PY 0.08561 -0.17491 -0.17914 0.21095 0.35742 54 3PZ -0.00725 -0.09881 -0.16809 0.24119 -0.08773 55 4XX 0.02524 0.01806 -0.10191 -0.00212 0.11539 56 4YY 0.05012 0.07778 -0.18375 -0.02025 -0.12773 57 4ZZ -0.06735 -0.07976 0.29714 0.04533 -0.01441 58 4XY -0.10017 -0.05212 0.06230 -0.04604 -0.06123 59 4XZ 0.08081 0.03151 -0.07355 0.01487 0.09023 60 4YZ -0.12414 0.23450 0.11153 0.08033 -0.35963 61 5 C 1S 0.00325 -0.01158 0.00723 -0.03675 -0.01795 62 2S -0.09352 -0.30279 -0.07361 -0.43031 -0.24133 63 2PX -0.01421 -0.03064 -0.05054 0.06469 0.00997 64 2PY 0.00362 -0.15723 0.07403 0.04632 0.08263 65 2PZ 0.03828 0.08527 0.18689 0.02191 0.06729 66 3S 0.03738 0.25035 -0.28407 1.65978 0.48075 67 3PX -0.03353 0.01660 0.20292 -0.61670 -0.07119 68 3PY -0.08552 0.17485 0.17907 0.21094 -0.35724 69 3PZ -0.00736 -0.09870 -0.16799 -0.24137 -0.08782 70 4XX 0.02523 0.01805 -0.10191 0.00212 0.11539 71 4YY 0.05009 0.07784 -0.18374 0.02012 -0.12778 72 4ZZ -0.06729 -0.07981 0.29714 -0.04519 -0.01439 73 4XY 0.10021 0.05210 -0.06226 -0.04600 0.06122 74 4XZ 0.08092 0.03151 -0.07351 -0.01488 0.09019 75 4YZ 0.12412 -0.23448 -0.11164 0.08031 0.35965 76 6 C 1S -0.00478 0.00804 -0.01621 0.01321 0.01565 77 2S 0.06535 0.05518 -0.13996 0.10856 0.00025 78 2PX -0.11937 0.05794 0.06735 -0.00113 0.11890 79 2PY -0.05046 -0.05364 0.08424 0.00140 -0.17680 80 2PZ -0.04279 0.12593 -0.13755 -0.02737 -0.12875 81 3S -0.00507 -0.28800 0.72776 -0.46111 -0.28038 82 3PX 0.03679 0.08697 -0.20968 -0.08966 -0.04568 83 3PY 0.51366 0.33477 -0.47262 0.03849 1.14705 84 3PZ 0.00312 0.08390 0.26436 -0.35319 -0.02446 85 4XX -0.17045 -0.01538 -0.11833 -0.06677 -0.11471 86 4YY 0.09361 0.02756 -0.05993 -0.03335 0.06472 87 4ZZ 0.06839 -0.00431 0.17560 0.10643 0.08846 88 4XY 0.20457 -0.11175 -0.07521 0.04855 -0.06563 89 4XZ -0.03531 -0.00821 0.03791 0.20366 0.08592 90 4YZ -0.08557 -0.26946 0.16717 -0.08460 0.04777 91 7 H 1S -0.23266 -0.07169 0.08611 -0.03120 -0.34650 92 2S -0.19955 -0.07662 0.10042 -0.04856 -0.20916 93 8 H 1S -0.23285 -0.07164 0.08603 0.03116 -0.34636 94 2S -0.19993 -0.07652 0.10027 0.04849 -0.20888 95 9 H 1S 0.06994 0.08452 -0.13672 -0.09780 0.22436 96 2S 0.19211 0.15266 -0.22783 -0.04682 0.48034 97 10 H 1S 0.03963 -0.07456 -0.00401 -0.00518 -0.01960 98 2S -0.02737 -0.00388 0.01448 -0.09172 -0.04642 99 11 H 1S 0.03960 -0.07454 -0.00399 0.00516 -0.01969 100 2S -0.02725 -0.00393 0.01450 0.09172 -0.04653 101 12 H 1S 0.06988 0.08451 -0.13676 0.09786 0.22438 102 2S 0.19204 0.15268 -0.22787 0.04692 0.48044 103 13 C 1S -0.03293 -0.00493 -0.01691 0.00000 0.00535 104 2S -0.47289 0.07186 -0.18267 0.00003 0.30748 105 2PX 0.05431 0.05675 0.07883 0.00003 0.08060 106 2PY 0.00000 0.00002 0.00003 -0.12744 0.00001 107 2PZ -0.02856 -0.00464 -0.08013 -0.00001 0.00172 108 3S 2.13009 -0.13401 1.23324 0.00003 -0.81495 109 3PX 0.29079 -0.06231 0.02864 -0.00007 -0.29027 110 3PY 0.00006 0.00006 0.00010 -0.45189 0.00001 111 3PZ -0.56310 0.20443 -0.17518 -0.00001 0.19317 112 4XX 0.01281 -0.04962 -0.12574 -0.00004 -0.10229 113 4YY 0.08155 0.00018 0.23683 0.00005 0.00881 114 4ZZ -0.09687 0.03078 -0.11499 -0.00002 0.05530 115 4XY -0.00001 -0.00002 -0.00003 0.06850 0.00000 116 4XZ -0.11976 0.05201 0.12282 0.00003 0.11147 117 4YZ -0.00002 -0.00003 -0.00005 0.20824 -0.00001 118 14 C 1S 0.00298 0.00176 0.01170 0.05548 -0.00486 119 2S 0.00416 0.25921 0.07818 0.55750 0.08324 120 2PX 0.07672 0.05940 0.04925 0.01253 -0.04057 121 2PY -0.13583 0.18974 -0.10484 -0.08659 0.16611 122 2PZ 0.08458 0.05473 -0.00703 -0.01801 0.04199 123 3S 0.14215 -0.01526 -0.57642 -2.44657 -0.18194 124 3PX -0.48904 -0.02989 0.09844 0.21889 0.20559 125 3PY 0.02924 -0.44618 0.49214 -0.32829 -0.38078 126 3PZ -0.17769 -0.13329 -0.08400 0.16370 -0.41491 127 4XX -0.11689 0.01975 -0.06368 0.14779 0.03304 128 4YY 0.21966 -0.07694 0.10818 -0.01638 -0.13180 129 4ZZ -0.10113 0.02931 -0.04828 -0.10554 0.08319 130 4XY -0.05212 -0.26705 -0.18728 -0.24083 -0.21947 131 4XZ -0.20369 0.00739 -0.02525 0.06918 -0.08327 132 4YZ 0.04207 -0.20102 0.21019 0.19010 -0.06447 133 15 C 1S 0.00299 0.00177 0.01172 -0.05548 -0.00486 134 2S 0.00429 0.25933 0.07845 -0.55744 0.08324 135 2PX 0.07672 0.05941 0.04925 -0.01242 -0.04058 136 2PY 0.13583 -0.18972 0.10487 -0.08656 -0.16611 137 2PZ 0.08456 0.05471 -0.00704 0.01807 0.04195 138 3S 0.14138 -0.01570 -0.57771 2.44664 -0.18183 139 3PX -0.48875 -0.02997 0.09876 -0.21900 0.20563 140 3PY -0.02920 0.44619 -0.49199 -0.32825 0.38081 141 3PZ -0.17774 -0.13313 -0.08401 -0.16394 -0.41448 142 4XX -0.11688 0.01977 -0.06364 -0.14784 0.03306 143 4YY 0.21968 -0.07696 0.10821 0.01646 -0.13180 144 4ZZ -0.10117 0.02933 -0.04835 0.10550 0.08319 145 4XY 0.05222 0.26709 0.18738 -0.24069 0.21953 146 4XZ -0.20369 0.00743 -0.02518 -0.06932 -0.08322 147 4YZ -0.04206 0.20097 -0.21025 0.18999 0.06444 148 16 H 1S -0.05219 -0.04722 -0.01369 0.00002 -0.02814 149 2S -0.11156 -0.11401 -0.13901 -0.00002 0.13493 150 17 H 1S -0.01354 0.03868 0.02202 0.26944 -0.07954 151 2S -0.13265 -0.11620 0.10740 0.26291 -0.19346 152 18 H 1S -0.01347 0.03874 0.02215 -0.26949 -0.07948 153 2S -0.13256 -0.11612 0.10753 -0.26301 -0.19332 154 19 H 1S -0.16199 0.05021 -0.08962 0.00001 0.08779 155 2S -0.27390 -0.00313 -0.18619 -0.00005 -0.00143 156 20 H 1S -0.03561 -0.11224 0.04948 0.22167 -0.03183 157 2S 0.01520 0.07094 0.18748 0.32954 -0.12698 158 21 H 1S -0.03567 -0.11217 0.04956 -0.22174 -0.03189 159 2S 0.01517 0.07103 0.18758 -0.32949 -0.12695 160 22 O 1S 0.03923 -0.00867 0.00388 -0.00229 -0.01926 161 2S 0.56219 -0.03625 0.18006 -0.14298 -0.31623 162 2PX -0.02402 0.02146 0.01523 -0.05907 -0.06388 163 2PY 0.08350 -0.00207 0.07674 -0.08449 0.00287 164 2PZ -0.05716 -0.00470 0.02472 0.10979 0.02975 165 3S -1.86864 0.20376 -0.36904 0.43715 1.03777 166 3PX 0.10765 -0.01348 0.32963 0.52388 0.19360 167 3PY -0.61845 0.13610 -0.36119 0.03199 0.26017 168 3PZ 0.05626 -0.01036 -0.26950 -0.41604 -0.04046 169 4XX 0.25226 0.03251 0.02150 -0.21892 -0.03076 170 4YY 0.24369 -0.01881 -0.01253 0.27530 -0.14108 171 4ZZ -0.09361 -0.06149 0.09352 -0.11071 -0.03615 172 4XY 0.01119 -0.00874 -0.06482 0.06912 -0.01476 173 4XZ -0.07407 0.07592 -0.04388 0.09118 0.13943 174 4YZ 0.12883 -0.02771 0.10142 -0.19587 0.00339 175 23 O 1S 0.03922 -0.00866 0.00387 0.00228 -0.01925 176 2S 0.56191 -0.03620 0.17992 0.14301 -0.31623 177 2PX -0.02409 0.02146 0.01520 0.05909 -0.06387 178 2PY -0.08344 0.00208 -0.07670 -0.08451 -0.00284 179 2PZ -0.05716 -0.00468 0.02477 -0.10981 0.02975 180 3S -1.86796 0.20364 -0.36856 -0.43718 1.03767 181 3PX 0.10793 -0.01340 0.32993 -0.52382 0.19359 182 3PY 0.61832 -0.13606 0.36118 0.03200 -0.26019 183 3PZ 0.05616 -0.01045 -0.26971 0.41605 -0.04050 184 4XX 0.25218 0.03247 0.02139 0.21896 -0.03081 185 4YY 0.24368 -0.01873 -0.01244 -0.27531 -0.14101 186 4ZZ -0.09368 -0.06151 0.09346 0.11069 -0.03614 187 4XY -0.01117 0.00872 0.06482 0.06917 0.01475 188 4XZ -0.07393 0.07592 -0.04382 -0.09114 0.13946 189 4YZ -0.12875 0.02776 -0.10132 -0.19595 -0.00334 131 132 133 134 135 V V V V V Eigenvalues -- 1.77604 1.79273 1.82319 1.82697 1.86575 1 1 C 1S 0.00273 0.00846 0.00561 -0.05236 -0.00900 2 2S 0.09931 0.29778 0.21846 -0.53045 0.02892 3 2PX -0.03189 -0.05854 -0.04251 0.02025 -0.03148 4 2PY -0.02673 0.05390 -0.02614 0.13120 -0.03629 5 2PZ -0.04289 0.03042 0.01419 0.01223 0.06460 6 3S -0.15795 -0.49160 -0.11520 4.21764 -0.01099 7 3PX 0.14098 0.07002 0.32054 -2.17607 0.10477 8 3PY 0.07001 -0.26928 -0.15552 2.19896 0.00467 9 3PZ 0.06686 0.05598 -0.16148 0.92760 -0.13033 10 4XX -0.22013 -0.01230 -0.08813 -0.08147 -0.07883 11 4YY 0.01830 0.04378 0.08752 0.08866 0.09364 12 4ZZ 0.21258 -0.02739 -0.00045 0.04360 -0.08258 13 4XY -0.08401 0.04901 -0.18358 -0.02644 -0.05604 14 4XZ -0.08832 -0.01272 0.15920 0.29411 0.09008 15 4YZ 0.09360 -0.05612 0.14604 -0.00636 -0.07576 16 2 C 1S 0.00274 -0.00846 0.00574 0.05234 -0.00900 17 2S 0.09938 -0.29769 0.21990 0.52995 0.02888 18 2PX -0.03189 0.05852 -0.04260 -0.02014 -0.03150 19 2PY 0.02677 0.05392 0.02643 0.13113 0.03627 20 2PZ -0.04290 -0.03038 0.01418 -0.01226 0.06461 21 3S -0.15867 0.49158 -0.12561 -4.21734 -0.01047 22 3PX 0.14140 -0.06987 0.32581 2.17533 0.10453 23 3PY -0.06959 -0.26917 0.16105 2.19891 -0.00484 24 3PZ 0.06664 -0.05614 -0.16367 -0.92696 -0.13015 25 4XX -0.22008 0.01230 -0.08795 0.08170 -0.07883 26 4YY 0.01830 -0.04371 0.08737 -0.08885 0.09363 27 4ZZ 0.21252 0.02731 -0.00060 -0.04364 -0.08255 28 4XY 0.08401 0.04907 0.18346 -0.02679 0.05603 29 4XZ -0.08835 0.01284 0.15853 -0.29453 0.09011 30 4YZ -0.09363 -0.05614 -0.14601 -0.00605 0.07582 31 3 C 1S -0.02131 -0.01592 -0.02550 -0.01192 -0.01775 32 2S -0.13563 0.01574 -0.09168 -0.15584 -0.23973 33 2PX 0.12892 -0.17157 0.22134 0.06491 0.02367 34 2PY -0.06431 -0.01661 -0.05016 0.13982 0.00291 35 2PZ 0.09332 -0.09350 -0.06259 -0.06708 -0.09189 36 3S 0.80364 0.46777 0.63682 1.13239 0.83876 37 3PX -0.25900 0.50711 -0.34947 0.03835 -0.23525 38 3PY 0.21486 -0.30632 -0.19502 -1.30058 -0.19329 39 3PZ -0.06264 0.05031 0.17974 -0.57863 0.07608 40 4XX 0.03265 -0.21318 -0.03438 0.04785 -0.12519 41 4YY -0.00482 -0.01923 0.06048 0.11147 0.01386 42 4ZZ -0.03132 0.20408 -0.03681 -0.16798 0.12015 43 4XY 0.07894 -0.26134 0.11301 -0.25672 0.05738 44 4XZ 0.16623 0.07229 0.16467 -0.07808 -0.02367 45 4YZ 0.10518 -0.03505 -0.02700 0.18983 0.02060 46 4 C 1S 0.01949 0.01966 0.00536 -0.09348 0.00039 47 2S 0.25652 -0.03902 -0.01923 -0.90026 -0.04476 48 2PX -0.01349 0.05593 -0.05265 -0.03746 -0.02940 49 2PY 0.07492 -0.01983 -0.00006 -0.03869 -0.06817 50 2PZ -0.09926 0.10486 0.01391 0.03652 0.11597 51 3S -0.62786 -0.39766 -0.22224 3.00946 -0.17891 52 3PX 0.14276 -0.85063 0.22942 0.44699 0.07338 53 3PY -0.22979 0.12596 -0.03866 -0.54995 -0.01148 54 3PZ 0.22365 -0.10204 0.13451 -0.16234 -0.03901 55 4XX -0.11466 -0.04077 -0.00798 0.12358 -0.00120 56 4YY 0.23420 -0.01424 0.06997 0.05501 -0.14139 57 4ZZ -0.13401 0.07707 -0.06241 -0.22771 0.15460 58 4XY -0.00189 0.06262 0.00851 -0.02697 0.03550 59 4XZ 0.04834 -0.01753 0.02551 0.01070 -0.09940 60 4YZ 0.09319 -0.04781 -0.04769 -0.05619 0.02949 61 5 C 1S 0.01949 -0.01966 0.00560 0.09346 0.00040 62 2S 0.25649 0.03893 -0.01710 0.90026 -0.04485 63 2PX -0.01346 -0.05595 -0.05253 0.03759 -0.02941 64 2PY -0.07492 -0.01978 -0.00003 -0.03863 0.06815 65 2PZ -0.09927 -0.10480 0.01387 -0.03654 0.11605 66 3S -0.62771 0.39770 -0.22963 -3.00875 -0.17905 67 3PX 0.14269 0.85070 0.22796 -0.44752 0.07347 68 3PY 0.22979 0.12592 0.03726 -0.55025 0.01151 69 3PZ 0.22364 0.10204 0.13485 0.16195 -0.03901 70 4XX -0.11466 0.04081 -0.00829 -0.12348 -0.00123 71 4YY 0.23421 0.01417 0.06982 -0.05527 -0.14141 72 4ZZ -0.13402 -0.07704 -0.06183 0.22787 0.15465 73 4XY 0.00189 0.06259 -0.00860 -0.02694 -0.03544 74 4XZ 0.04839 0.01752 0.02550 -0.01075 -0.09936 75 4YZ -0.09314 -0.04773 0.04759 -0.05625 -0.02954 76 6 C 1S -0.02130 0.01592 -0.02548 0.01199 -0.01776 77 2S -0.13567 -0.01582 -0.09137 0.15601 -0.23985 78 2PX 0.12894 0.17166 0.22111 -0.06542 0.02364 79 2PY 0.06429 -0.01663 0.05050 0.13962 -0.00294 80 2PZ 0.09335 0.09342 -0.06246 0.06722 -0.09195 81 3S 0.80333 -0.46756 0.63435 -1.13396 0.83925 82 3PX -0.25908 -0.50724 -0.34928 -0.03749 -0.23513 83 3PY -0.21501 -0.30607 0.19205 -1.30079 0.19363 84 3PZ -0.06271 -0.05022 0.18115 0.57801 0.07624 85 4XX 0.03268 0.21314 -0.03457 -0.04774 -0.12526 86 4YY -0.00482 0.01924 0.06019 -0.11166 0.01388 87 4ZZ -0.03134 -0.20406 -0.03633 0.16810 0.12020 88 4XY -0.07909 -0.26139 -0.11354 -0.25646 -0.05735 89 4XZ 0.16624 -0.07230 0.16485 0.07766 -0.02376 90 4YZ -0.10516 -0.03498 0.02749 0.18977 -0.02057 91 7 H 1S -0.05180 0.05799 -0.16816 0.42205 0.00892 92 2S 0.03035 0.00325 -0.10132 0.82402 -0.07543 93 8 H 1S -0.05191 -0.05805 -0.16915 -0.42174 0.00896 94 2S 0.03017 -0.00333 -0.10333 -0.82383 -0.07535 95 9 H 1S -0.11647 0.05182 -0.06836 0.09466 -0.05581 96 2S -0.15342 0.07736 0.02751 0.41132 -0.05108 97 10 H 1S 0.06452 0.21959 -0.00643 -0.35231 0.00613 98 2S -0.00816 0.21565 -0.10203 -0.31431 0.02060 99 11 H 1S 0.06449 -0.21962 -0.00550 0.35230 0.00612 100 2S -0.00812 -0.21568 -0.10117 0.31453 0.02057 101 12 H 1S -0.11647 -0.05180 -0.06856 -0.09443 -0.05580 102 2S -0.15345 -0.07729 0.02657 -0.41127 -0.05099 103 13 C 1S -0.05088 0.00000 -0.02603 0.00003 -0.03533 104 2S -0.60844 -0.00002 -0.40510 0.00056 -0.37039 105 2PX 0.08471 -0.00003 -0.12985 0.00016 -0.03661 106 2PY 0.00000 0.04968 -0.00003 -0.00627 -0.00001 107 2PZ -0.11527 0.00003 0.03408 -0.00003 -0.02366 108 3S 2.93329 -0.00012 0.92026 -0.00142 1.32197 109 3PX 0.25683 0.00011 0.77052 -0.00093 0.49524 110 3PY -0.00001 0.06050 -0.00002 -0.00131 0.00001 111 3PZ -0.63950 0.00006 0.08319 0.00000 -0.24513 112 4XX -0.04462 0.00006 0.24056 -0.00030 0.18876 113 4YY 0.27070 -0.00010 -0.31424 0.00034 -0.11907 114 4ZZ -0.19142 0.00004 0.09264 -0.00008 -0.04098 115 4XY -0.00001 -0.06857 -0.00005 -0.07651 0.00004 116 4XZ 0.05940 -0.00005 -0.21849 0.00027 -0.18223 117 4YZ 0.00001 -0.09788 -0.00006 -0.08063 -0.00001 118 14 C 1S 0.00197 0.03087 0.01870 0.01682 0.00083 119 2S -0.15341 0.19959 -0.00370 0.20672 0.38192 120 2PX -0.12489 -0.14344 -0.24298 0.02891 0.05067 121 2PY 0.05006 -0.02274 -0.07489 -0.00118 0.24051 122 2PZ -0.09708 -0.06526 0.06791 -0.08292 0.04662 123 3S -0.22917 -1.33965 -0.09086 -0.04736 -0.38852 124 3PX 0.12841 1.34561 0.17891 -0.26301 -0.35652 125 3PY 0.27054 -0.03364 -0.03276 -0.16107 -0.34321 126 3PZ 0.07837 0.32698 -0.18831 0.97402 -0.26824 127 4XX 0.14614 0.02292 -0.11511 0.00973 0.24351 128 4YY -0.22952 -0.03600 0.27251 -0.00664 -0.30300 129 4ZZ 0.08611 0.02658 -0.13193 0.02503 -0.01910 130 4XY -0.16321 0.06364 0.09469 -0.06556 0.25881 131 4XZ 0.03182 0.33729 0.22025 0.05164 -0.13869 132 4YZ 0.07182 0.05776 -0.14739 0.00652 -0.14070 133 15 C 1S 0.00195 -0.03086 0.01868 -0.01686 0.00084 134 2S -0.15356 -0.19950 -0.00407 -0.20659 0.38199 135 2PX -0.12486 0.14337 -0.24311 -0.02833 0.05062 136 2PY -0.05009 -0.02276 0.07486 -0.00143 -0.24053 137 2PZ -0.09706 0.06532 0.06810 0.08278 0.04660 138 3S -0.22845 1.33962 -0.09132 0.04739 -0.38864 139 3PX 0.12829 -1.34563 0.18014 0.26267 -0.35633 140 3PY -0.27071 -0.03345 0.03242 -0.16091 0.34316 141 3PZ 0.07806 -0.32717 -0.19068 -0.97369 -0.26813 142 4XX 0.14607 -0.02293 -0.11516 -0.00943 0.24352 143 4YY -0.22949 0.03607 0.27250 0.00594 -0.30302 144 4ZZ 0.08612 -0.02665 -0.13194 -0.02469 -0.01907 145 4XY 0.16316 0.06358 -0.09494 -0.06529 -0.25883 146 4XZ 0.03174 -0.33721 0.22027 -0.05219 -0.13858 147 4YZ -0.07176 0.05785 0.14748 0.00626 0.14072 148 16 H 1S -0.05299 -0.00005 -0.23189 0.00025 -0.10042 149 2S -0.21077 0.00002 -0.15049 0.00022 -0.09565 150 17 H 1S 0.00749 0.17780 0.08548 0.15975 0.05357 151 2S 0.06416 0.27346 -0.10332 0.36569 -0.12360 152 18 H 1S 0.00738 -0.17777 0.08516 -0.15994 0.05364 153 2S 0.06401 -0.27355 -0.10415 -0.36548 -0.12355 154 19 H 1S -0.30920 0.00001 -0.03712 0.00009 -0.13405 155 2S -0.36633 0.00007 0.20489 -0.00020 0.02018 156 20 H 1S 0.12182 -0.09924 0.07649 -0.23656 -0.02030 157 2S 0.12108 -0.19546 0.02523 -0.02237 0.03816 158 21 H 1S 0.12181 0.09924 0.07702 0.23633 -0.02025 159 2S 0.12104 0.19544 0.02520 0.02226 0.03821 160 22 O 1S 0.03721 -0.03482 0.00357 0.00840 0.03703 161 2S 0.47406 -0.31184 0.30081 0.11096 0.19068 162 2PX -0.08796 0.11126 0.16194 0.02876 -0.14273 163 2PY 0.07485 0.00543 0.01514 -0.05656 -0.05986 164 2PZ 0.03527 0.05718 -0.01030 -0.02617 0.05791 165 3S -1.60116 1.36667 -0.67183 -0.49581 -1.01435 166 3PX 0.46504 0.15233 -0.33734 -0.21501 0.05875 167 3PY -0.70857 0.17344 -0.09622 0.08750 -0.17252 168 3PZ -0.31833 -0.35621 -0.04159 0.00310 -0.02512 169 4XX 0.13486 -0.30461 0.02112 0.02763 0.20512 170 4YY 0.14613 -0.14191 0.17051 0.05034 0.13571 171 4ZZ 0.05795 0.18547 -0.02603 0.00808 -0.14323 172 4XY 0.03284 -0.12418 0.00729 0.04073 0.16566 173 4XZ -0.10594 -0.03552 0.05422 0.08884 -0.11490 174 4YZ 0.13485 -0.18001 -0.07300 0.01395 -0.02400 175 23 O 1S 0.03721 0.03481 0.00353 -0.00842 0.03703 176 2S 0.47409 0.31186 0.30043 -0.11186 0.19069 177 2PX -0.08798 -0.11119 0.16193 -0.02915 -0.14269 178 2PY -0.07489 0.00545 -0.01531 -0.05650 0.05984 179 2PZ 0.03524 -0.05719 -0.01022 0.02621 0.05790 180 3S -1.60131 -1.36666 -0.67003 0.49800 -1.01427 181 3PX 0.46499 -0.15257 -0.33679 0.21580 0.05869 182 3PY 0.70867 0.17327 0.09637 0.08707 0.17255 183 3PZ -0.31820 0.35629 -0.04172 -0.00298 -0.02515 184 4XX 0.13497 0.30461 0.02098 -0.02772 0.20513 185 4YY 0.14605 0.14195 0.17026 -0.05080 0.13565 186 4ZZ 0.05792 -0.18551 -0.02596 -0.00805 -0.14320 187 4XY -0.03282 -0.12419 -0.00713 0.04076 -0.16561 188 4XZ -0.10594 0.03559 0.05398 -0.08892 -0.11490 189 4YZ -0.13494 -0.17993 0.07306 0.01384 0.02395 136 137 138 139 140 V V V V V Eigenvalues -- 1.89712 1.92386 1.93215 1.96603 1.99079 1 1 C 1S 0.01057 -0.00194 -0.00563 0.00057 0.00048 2 2S 0.22157 0.11144 -0.14310 0.03931 0.00140 3 2PX 0.01193 -0.08957 0.05246 -0.02728 -0.01111 4 2PY 0.06005 -0.04617 0.01285 -0.08165 -0.10487 5 2PZ 0.02627 0.02392 -0.05360 0.01273 0.01981 6 3S -1.05014 0.36280 0.14553 -0.40816 -0.06518 7 3PX 0.26708 0.06299 -0.08821 0.49314 0.30956 8 3PY -0.60452 0.28603 -0.05321 0.23581 0.33841 9 3PZ -0.33265 0.12095 0.06411 -0.23089 -0.27566 10 4XX 0.04108 -0.13286 0.14227 0.00418 0.12870 11 4YY 0.03793 -0.00486 -0.02578 -0.01653 -0.01066 12 4ZZ -0.09555 0.13782 -0.11246 0.00562 -0.11123 13 4XY 0.11041 0.00260 0.08363 -0.09471 -0.12932 14 4XZ -0.02683 -0.12972 -0.06042 -0.00658 0.02455 15 4YZ 0.02593 0.09276 0.08302 0.03134 0.04132 16 2 C 1S -0.01057 0.00194 -0.00563 -0.00056 -0.00048 17 2S -0.22161 -0.11135 -0.14309 -0.03932 -0.00139 18 2PX -0.01191 0.08955 0.05247 0.02728 0.01111 19 2PY 0.06003 -0.04616 -0.01288 -0.08166 -0.10489 20 2PZ -0.02629 -0.02390 -0.05359 -0.01275 -0.01982 21 3S 1.05015 -0.36289 0.14533 0.40813 0.06516 22 3PX -0.26713 -0.06294 -0.08824 -0.49317 -0.30958 23 3PY -0.60456 0.28603 0.05337 0.23577 0.33838 24 3PZ 0.33262 -0.12095 0.06402 0.23094 0.27571 25 4XX -0.04100 0.13280 0.14234 -0.00415 -0.12867 26 4YY -0.03799 0.00484 -0.02575 0.01650 0.01061 27 4ZZ 0.09556 -0.13774 -0.11257 -0.00560 0.11127 28 4XY 0.11037 0.00263 -0.08361 -0.09476 -0.12935 29 4XZ 0.02680 0.12977 -0.06032 0.00656 -0.02458 30 4YZ 0.02589 0.09281 -0.08297 0.03135 0.04132 31 3 C 1S 0.00304 -0.01252 0.01659 0.03812 0.04085 32 2S 0.09649 -0.13953 -0.30473 0.51463 0.67127 33 2PX 0.02345 0.09958 0.05017 -0.03539 -0.08041 34 2PY -0.05275 0.04602 0.10073 -0.07983 -0.11084 35 2PZ 0.13661 0.17934 0.08542 -0.03602 -0.02463 36 3S -0.40353 0.40670 0.22163 -1.65330 -2.01689 37 3PX 0.08999 0.01364 -0.10915 -0.13756 0.05551 38 3PY 0.48634 -0.82800 -0.24440 0.11476 -0.15450 39 3PZ -0.55223 0.03200 -0.04006 0.12390 -0.22892 40 4XX 0.06442 0.19539 0.24518 0.11510 0.17288 41 4YY -0.01417 -0.08979 -0.02480 -0.19807 -0.41823 42 4ZZ -0.04998 -0.12458 -0.15402 0.04847 0.16189 43 4XY -0.09335 0.09793 -0.03345 0.03897 0.02829 44 4XZ 0.36890 0.01431 0.07823 -0.11723 -0.02115 45 4YZ 0.15289 0.17187 -0.06015 -0.00018 0.00601 46 4 C 1S -0.01409 0.01792 -0.01564 -0.01875 -0.02588 47 2S 0.15536 0.42457 0.45236 -0.17911 -0.25340 48 2PX 0.09491 -0.03213 -0.01890 -0.01158 0.01769 49 2PY -0.00553 0.03619 -0.22032 -0.05698 -0.09230 50 2PZ -0.11860 -0.06722 -0.05902 -0.03035 -0.00517 51 3S 0.33114 -1.55208 -0.24251 0.88158 1.16001 52 3PX -1.03463 0.36299 0.01227 0.16106 -0.17939 53 3PY 0.08778 0.52922 0.39772 0.08706 0.33864 54 3PZ -0.04965 0.47961 0.25483 -0.11299 -0.27985 55 4XX 0.11827 0.19606 0.37809 -0.00463 0.04777 56 4YY 0.04477 -0.00096 -0.41988 0.01509 0.01208 57 4ZZ -0.18608 -0.20899 0.02182 -0.01885 -0.08664 58 4XY 0.21009 0.04083 -0.03818 -0.10340 -0.02459 59 4XZ -0.11726 0.02884 -0.00115 0.07240 0.05084 60 4YZ -0.03398 0.04466 -0.04555 -0.11946 -0.26954 61 5 C 1S 0.01409 -0.01791 -0.01566 0.01875 0.02588 62 2S -0.15531 -0.42478 0.45210 0.17917 0.25345 63 2PX -0.09490 0.03213 -0.01888 0.01159 -0.01769 64 2PY -0.00554 0.03607 0.22035 -0.05696 -0.09227 65 2PZ 0.11857 0.06726 -0.05898 0.03034 0.00515 66 3S -0.33107 1.55219 -0.24146 -0.88165 -1.16005 67 3PX 1.03456 -0.36305 0.01196 -0.16109 0.17943 68 3PY 0.08778 0.52947 -0.39750 0.08700 0.33858 69 3PZ 0.04967 -0.47967 0.25454 0.11305 0.27991 70 4XX -0.11825 -0.19623 0.37804 0.00469 -0.04778 71 4YY -0.04477 0.00115 -0.41988 -0.01512 -0.01204 72 4ZZ 0.18605 0.20898 0.02186 0.01883 0.08661 73 4XY 0.21009 0.04083 0.03826 -0.10338 -0.02460 74 4XZ 0.11731 -0.02884 -0.00113 -0.07240 -0.05080 75 4YZ -0.03398 0.04458 0.04554 -0.11947 -0.26953 76 6 C 1S -0.00303 0.01251 0.01659 -0.03812 -0.04085 77 2S -0.09645 0.13969 -0.30463 -0.51470 -0.67132 78 2PX -0.02348 -0.09960 0.05011 0.03538 0.08042 79 2PY -0.05275 0.04610 -0.10073 -0.07985 -0.11086 80 2PZ -0.13659 -0.17937 0.08534 0.03603 0.02462 81 3S 0.40322 -0.40680 0.22135 1.65341 2.01690 82 3PX -0.08987 -0.01354 -0.10909 0.13755 -0.05550 83 3PY 0.48626 -0.82813 0.24411 0.11483 -0.15453 84 3PZ 0.55228 -0.03206 -0.04017 -0.12389 0.22890 85 4XX -0.06437 -0.19551 0.24512 -0.11507 -0.17288 86 4YY 0.01412 0.08977 -0.02478 0.19806 0.41821 87 4ZZ 0.04998 0.12468 -0.15397 -0.04848 -0.16186 88 4XY -0.09327 0.09791 0.03353 0.03895 0.02828 89 4XZ -0.36892 -0.01431 0.07823 0.11726 0.02116 90 4YZ 0.15288 0.17183 0.06021 -0.00015 0.00610 91 7 H 1S -0.01628 -0.01198 -0.03628 -0.07655 -0.11789 92 2S -0.14050 0.03187 0.02755 -0.05887 0.00165 93 8 H 1S 0.01627 0.01200 -0.03626 0.07658 0.11791 94 2S 0.14054 -0.03189 0.02752 0.05887 -0.00165 95 9 H 1S -0.05342 0.21840 0.07035 0.29817 0.54752 96 2S -0.12981 0.19853 -0.00279 0.04331 0.09895 97 10 H 1S 0.13572 -0.09568 -0.15149 -0.08002 -0.03951 98 2S 0.30638 -0.07116 -0.00505 -0.15291 -0.08992 99 11 H 1S -0.13573 0.09576 -0.15147 0.08001 0.03949 100 2S -0.30638 0.07116 -0.00499 0.15292 0.08990 101 12 H 1S 0.05346 -0.21844 0.07029 -0.29815 -0.54751 102 2S 0.12983 -0.19854 -0.00284 -0.04331 -0.09896 103 13 C 1S 0.00001 0.00000 -0.02599 -0.00001 0.00000 104 2S 0.00010 0.00006 -0.39738 -0.00003 0.00001 105 2PX 0.00002 0.00001 -0.04316 0.00001 0.00000 106 2PY -0.06974 0.12265 0.00005 -0.31955 0.08985 107 2PZ 0.00000 0.00001 -0.04277 -0.00001 0.00000 108 3S -0.00029 -0.00022 1.40270 0.00015 -0.00004 109 3PX -0.00012 -0.00007 0.19561 0.00001 0.00005 110 3PY 0.04061 -0.02184 -0.00001 0.15687 -0.19442 111 3PZ 0.00005 0.00003 -0.46805 -0.00004 0.00007 112 4XX -0.00005 0.00000 0.08952 0.00001 -0.00003 113 4YY 0.00003 -0.00003 0.11913 0.00000 0.00001 114 4ZZ 0.00002 0.00003 -0.18241 -0.00001 0.00002 115 4XY 0.14848 -0.08528 -0.00005 0.45520 -0.28570 116 4XZ 0.00004 -0.00001 -0.02885 0.00003 0.00001 117 4YZ -0.08695 0.08804 0.00004 -0.38583 0.23299 118 14 C 1S -0.02502 0.03577 0.00723 0.01992 -0.02772 119 2S -0.10331 0.86785 0.02685 -0.06135 -0.26187 120 2PX 0.13835 0.09272 -0.05264 0.01489 -0.03402 121 2PY -0.06486 0.02357 0.00876 -0.03279 -0.07410 122 2PZ 0.03543 0.12698 -0.03198 -0.12315 -0.02402 123 3S 0.16907 -2.16931 -0.28038 -0.50235 1.06469 124 3PX -0.02718 0.79921 0.08436 0.07654 -0.40353 125 3PY -0.28345 0.07056 0.06289 0.46191 0.71349 126 3PZ -0.35254 -0.25570 0.14934 0.54096 0.18048 127 4XX -0.01365 -0.00808 0.04559 0.10814 0.03565 128 4YY -0.00781 0.06351 -0.02928 -0.07123 0.04812 129 4ZZ -0.00732 -0.13704 -0.02051 -0.02827 -0.05268 130 4XY -0.10681 0.19509 -0.11717 0.03749 0.07090 131 4XZ -0.19864 0.04148 0.13684 -0.01958 0.02867 132 4YZ 0.15143 0.08392 -0.10958 0.09795 0.14929 133 15 C 1S 0.02501 -0.03577 0.00721 -0.01992 0.02772 134 2S 0.10322 -0.86789 0.02643 0.06136 0.26183 135 2PX -0.13834 -0.09271 -0.05266 -0.01493 0.03403 136 2PY -0.06482 0.02360 -0.00874 -0.03280 -0.07409 137 2PZ -0.03545 -0.12696 -0.03206 0.12315 0.02400 138 3S -0.16891 2.16953 -0.27935 0.50236 -1.06472 139 3PX 0.02726 -0.79926 0.08404 -0.07655 0.40355 140 3PY -0.28353 0.07056 -0.06293 0.46196 0.71344 141 3PZ 0.35260 0.25560 0.14955 -0.54094 -0.18029 142 4XX 0.01357 0.00804 0.04559 -0.10814 -0.03564 143 4YY 0.00783 -0.06348 -0.02934 0.07122 -0.04815 144 4ZZ 0.00740 0.13706 -0.02042 0.02829 0.05271 145 4XY -0.10673 0.19503 0.11724 0.03750 0.07092 146 4XZ 0.19866 -0.04151 0.13684 0.01962 -0.02868 147 4YZ 0.15138 0.08383 0.10959 0.09793 0.14932 148 16 H 1S 0.00001 0.00001 0.06586 -0.00002 -0.00003 149 2S 0.00004 0.00001 -0.02584 0.00001 -0.00001 150 17 H 1S -0.19753 0.25111 0.12260 0.19510 -0.08078 151 2S -0.12631 0.20862 0.09286 0.31124 0.11545 152 18 H 1S 0.19749 -0.25119 0.12249 -0.19512 0.08082 153 2S 0.12634 -0.20868 0.09282 -0.31125 -0.11538 154 19 H 1S 0.00003 0.00002 -0.21599 -0.00004 0.00004 155 2S -0.00001 0.00000 -0.14164 -0.00001 0.00003 156 20 H 1S -0.26835 0.04840 -0.21029 0.00687 -0.09572 157 2S -0.29919 0.16770 0.02970 -0.11340 -0.17962 158 21 H 1S 0.26832 -0.04833 -0.21038 -0.00690 0.09575 159 2S 0.29917 -0.16770 0.02956 0.11340 0.17963 160 22 O 1S -0.00009 -0.02226 0.00774 -0.01919 0.02667 161 2S -0.12139 -0.39691 0.25891 0.18080 0.07410 162 2PX -0.09379 0.00231 0.02019 -0.15906 0.09586 163 2PY -0.05843 0.03183 0.01470 0.23997 -0.15838 164 2PZ 0.02272 0.04880 -0.00493 0.18486 -0.06279 165 3S 0.18930 1.43626 -0.76215 0.00167 -0.64505 166 3PX 0.13833 0.38619 0.15092 0.23943 -0.25922 167 3PY 0.16963 0.03834 -0.28990 -0.29601 0.03476 168 3PZ 0.03440 -0.27921 -0.13144 -0.35272 0.10980 169 4XX -0.12754 -0.05631 -0.08385 0.06539 -0.05225 170 4YY 0.11799 -0.30383 0.11130 -0.18561 0.25440 171 4ZZ -0.00858 0.11074 0.07605 0.13999 -0.08153 172 4XY 0.09274 -0.22021 0.08712 0.12664 0.02362 173 4XZ 0.03401 -0.05503 -0.12829 -0.00470 -0.04854 174 4YZ -0.22152 0.06076 0.07804 -0.11200 0.02909 175 23 O 1S 0.00008 0.02226 0.00775 0.01919 -0.02667 176 2S 0.12130 0.39685 0.25912 -0.18069 -0.07412 177 2PX 0.09382 -0.00230 0.02018 0.15906 -0.09585 178 2PY -0.05845 0.03183 -0.01471 0.23997 -0.15839 179 2PZ -0.02273 -0.04881 -0.00493 -0.18486 0.06281 180 3S -0.18889 -1.43611 -0.76282 -0.00192 0.64510 181 3PX -0.13833 -0.38628 0.15075 -0.23941 0.25921 182 3PY 0.16956 0.03823 0.28996 -0.29595 0.03478 183 3PZ -0.03438 0.27928 -0.13135 0.35272 -0.10987 184 4XX 0.12746 0.05634 -0.08381 -0.06540 0.05225 185 4YY -0.11803 0.30378 0.11141 0.18565 -0.25440 186 4ZZ 0.00862 -0.11072 0.07602 -0.13997 0.08153 187 4XY 0.09280 -0.22021 -0.08724 0.12661 0.02369 188 4XZ -0.03396 0.05508 -0.12828 0.00474 0.04853 189 4YZ -0.22150 0.06077 -0.07799 -0.11201 0.02913 141 142 143 144 145 V V V V V Eigenvalues -- 2.00886 2.02528 2.04844 2.05055 2.07236 1 1 C 1S 0.01504 0.01761 0.01787 -0.02829 -0.00132 2 2S -0.02717 0.25300 0.41777 -0.96837 -0.05551 3 2PX -0.05418 -0.08336 -0.06067 0.26803 0.03766 4 2PY 0.07984 0.11890 0.16675 0.00318 0.02917 5 2PZ 0.02582 0.04651 0.01416 -0.14355 -0.03919 6 3S -0.24458 -0.36310 -0.43075 3.85590 0.26287 7 3PX 0.06428 0.20614 0.23218 -1.59573 -0.09829 8 3PY -0.14409 -0.13363 -0.15161 2.45616 -0.16331 9 3PZ -0.02734 -0.06902 -0.12157 0.85798 -0.02167 10 4XX -0.02311 0.02026 0.15897 -0.03403 0.20254 11 4YY -0.05624 -0.18272 -0.31591 -0.01133 -0.04329 12 4ZZ 0.13896 0.22418 0.22267 0.13853 -0.13557 13 4XY 0.33855 0.10704 -0.11435 -0.02146 -0.02446 14 4XZ 0.05302 0.02606 0.09559 -0.14499 0.00314 15 4YZ -0.20166 -0.03851 0.08496 -0.03514 0.06175 16 2 C 1S 0.01504 0.01762 0.01790 0.02825 -0.00133 17 2S -0.02714 0.25325 0.41891 0.96771 -0.05616 18 2PX -0.05419 -0.08343 -0.06098 -0.26790 0.03786 19 2PY -0.07984 -0.11890 -0.16674 0.00340 -0.02918 20 2PZ 0.02581 0.04655 0.01430 0.14349 -0.03929 21 3S -0.24471 -0.36394 -0.43540 -3.85504 0.26543 22 3PX 0.06438 0.20647 0.23411 1.59522 -0.09945 23 3PY 0.14411 0.13421 0.15456 2.45617 0.16177 24 3PZ -0.02738 -0.06925 -0.12260 -0.85747 -0.02113 25 4XX -0.02308 0.02034 0.15902 0.03392 0.20261 26 4YY -0.05631 -0.18273 -0.31588 0.01179 -0.04328 27 4ZZ 0.13899 0.22409 0.22247 -0.13898 -0.13559 28 4XY -0.33855 -0.10702 0.11433 -0.02156 0.02446 29 4XZ 0.05296 0.02614 0.09577 0.14482 0.00311 30 4YZ 0.20164 0.03843 -0.08509 -0.03507 -0.06171 31 3 C 1S 0.02104 0.01043 -0.01888 0.02410 0.02159 32 2S -0.58043 -0.19097 0.20151 0.01414 -0.17643 33 2PX -0.05011 0.02209 -0.00544 0.31375 0.06944 34 2PY 0.20012 0.03523 -0.09534 0.06469 0.06291 35 2PZ -0.01221 0.05997 -0.00767 -0.24104 -0.09319 36 3S 0.67004 0.16547 0.06332 -0.07064 -0.24069 37 3PX 0.00129 0.12357 0.34605 -0.48731 -0.00578 38 3PY -0.79295 0.10312 0.32896 -0.76117 -0.05132 39 3PZ 0.12197 -0.30726 0.01613 0.41862 0.45246 40 4XX 0.01953 -0.04074 -0.12807 -0.07103 0.10073 41 4YY -0.08615 -0.11637 0.08194 -0.00403 -0.01902 42 4ZZ 0.17800 0.18325 -0.02204 0.11373 -0.02483 43 4XY 0.01196 -0.17082 -0.16430 0.14593 -0.07996 44 4XZ 0.00042 0.22360 0.12211 0.09959 -0.01894 45 4YZ 0.05420 0.08562 0.04823 -0.18688 -0.17195 46 4 C 1S 0.01153 0.00532 -0.02057 -0.03286 0.01564 47 2S -0.04672 0.09601 0.08155 -0.80816 0.01477 48 2PX -0.00610 -0.05359 -0.04918 -0.03697 -0.06319 49 2PY -0.02085 -0.05433 -0.03196 -0.02444 0.02322 50 2PZ 0.07509 0.00052 -0.01275 0.19996 -0.00731 51 3S -0.36016 0.00268 0.11533 1.69576 -0.36752 52 3PX -0.11780 0.23972 -0.08920 0.48575 0.04383 53 3PY 0.02158 0.07203 -0.03625 -0.48540 -0.09685 54 3PZ 0.02599 -0.03141 -0.03787 -0.43575 0.02487 55 4XX -0.12942 -0.06800 0.11998 -0.05369 -0.25300 56 4YY 0.04155 -0.07362 -0.18776 -0.04175 0.16515 57 4ZZ 0.09418 0.14916 0.01213 0.15596 0.08327 58 4XY -0.05892 -0.02976 -0.20409 0.25932 -0.08729 59 4XZ -0.05341 0.11148 -0.01308 -0.16940 -0.17833 60 4YZ -0.19128 0.02119 0.18802 -0.07820 -0.17006 61 5 C 1S 0.01152 0.00533 -0.02053 0.03289 0.01561 62 2S -0.04677 0.09624 0.08254 0.80804 0.01419 63 2PX -0.00609 -0.05358 -0.04915 0.03701 -0.06319 64 2PY 0.02085 0.05433 0.03194 -0.02449 -0.02320 65 2PZ 0.07509 0.00048 -0.01301 -0.19996 -0.00719 66 3S -0.35998 0.00218 0.11335 -1.69607 -0.36612 67 3PX -0.11792 0.23958 -0.08973 -0.48566 0.04404 68 3PY -0.02159 -0.07224 0.03564 -0.48544 0.09719 69 3PZ 0.02596 -0.03130 -0.03732 0.43576 0.02459 70 4XX -0.12942 -0.06798 0.12004 0.05339 -0.25300 71 4YY 0.04152 -0.07360 -0.18764 0.04215 0.16512 72 4ZZ 0.09421 0.14909 0.01187 -0.15599 0.08335 73 4XY 0.05892 0.02984 0.20442 0.25909 0.08714 74 4XZ -0.05340 0.11155 -0.01284 0.16931 -0.17839 75 4YZ 0.19130 -0.02118 -0.18813 -0.07785 0.17015 76 6 C 1S 0.02104 0.01042 -0.01890 -0.02406 0.02160 77 2S -0.58036 -0.19097 0.20155 -0.01437 -0.17640 78 2PX -0.05012 0.02200 -0.00581 -0.31372 0.06964 79 2PY -0.20011 -0.03521 0.09543 0.06452 -0.06293 80 2PZ -0.01226 0.06004 -0.00736 0.24099 -0.09334 81 3S 0.66984 0.16546 0.06333 0.07026 -0.24058 82 3PX 0.00127 0.12373 0.34658 0.48689 -0.00612 83 3PY 0.79295 -0.10316 -0.32990 -0.76068 0.05177 84 3PZ 0.12209 -0.30745 0.01553 -0.41840 0.45254 85 4XX 0.01953 -0.04070 -0.12798 0.07122 0.10065 86 4YY -0.08617 -0.11641 0.08197 0.00400 -0.01903 87 4ZZ 0.17800 0.18323 -0.02221 -0.11380 -0.02473 88 4XY -0.01196 0.17085 0.16442 0.14574 0.07984 89 4XZ 0.00043 0.22361 0.12203 -0.09980 -0.01884 90 4YZ -0.05424 -0.08571 -0.04846 -0.18669 0.17203 91 7 H 1S 0.29415 0.10160 -0.06676 0.20117 -0.10942 92 2S -0.10385 -0.11273 -0.06200 0.75833 0.00368 93 8 H 1S 0.29413 0.10154 -0.06701 -0.20120 -0.10928 94 2S -0.10388 -0.11290 -0.06291 -0.75821 0.00418 95 9 H 1S 0.18409 0.04043 -0.15481 0.18306 0.06521 96 2S 0.19412 -0.06932 -0.16956 0.24710 -0.01310 97 10 H 1S 0.16745 -0.05685 -0.00188 -0.15533 0.26101 98 2S 0.05497 -0.07609 0.00440 -0.14855 -0.06927 99 11 H 1S 0.16746 -0.05680 -0.00171 0.15550 0.26088 100 2S 0.05499 -0.07606 0.00456 0.14852 -0.06934 101 12 H 1S 0.18414 0.04046 -0.15502 -0.18285 0.06530 102 2S 0.19413 -0.06936 -0.16987 -0.24688 -0.01293 103 13 C 1S -0.04271 0.02596 -0.01191 0.00000 -0.01211 104 2S -0.15404 0.11968 0.11802 -0.00012 -0.33249 105 2PX 0.07214 0.00735 0.10259 -0.00005 -0.03005 106 2PY 0.00002 0.00000 0.00001 -0.00303 -0.00001 107 2PZ -0.07334 0.05070 -0.02011 0.00002 0.05094 108 3S 1.30959 -0.45890 0.21485 0.00004 0.71197 109 3PX 0.12622 0.26374 -0.00616 0.00016 0.80847 110 3PY 0.00000 0.00000 -0.00003 -0.03811 0.00002 111 3PZ -0.20034 0.50319 0.03733 0.00003 0.23330 112 4XX 0.16531 -0.20184 -0.06029 -0.00006 -0.33854 113 4YY -0.29709 0.16479 -0.18907 0.00012 0.21636 114 4ZZ 0.14694 0.04362 0.24839 -0.00007 0.12947 115 4XY -0.00001 0.00001 -0.00004 -0.05370 0.00002 116 4XZ 0.11495 0.01608 0.01545 -0.00004 -0.27176 117 4YZ 0.00002 -0.00001 0.00000 -0.03336 -0.00001 118 14 C 1S -0.00184 0.00985 -0.03264 0.02817 -0.00899 119 2S 0.19071 -0.41691 0.00055 0.41740 0.15032 120 2PX -0.18971 -0.02279 -0.06082 0.09856 0.01506 121 2PY 0.06471 -0.12559 0.01905 -0.03450 0.08674 122 2PZ 0.07265 -0.09195 0.04032 -0.02929 -0.01529 123 3S -0.03581 -0.08845 0.67544 -1.11755 0.20085 124 3PX -0.10206 0.09879 0.04074 -0.57500 0.25672 125 3PY -0.33681 0.52779 -0.10597 -0.03763 -0.28536 126 3PZ -0.37746 0.64021 -0.05983 0.77078 0.12587 127 4XX 0.02000 0.17305 -0.06947 0.06349 -0.12606 128 4YY -0.05446 0.07426 -0.20149 -0.01011 -0.18959 129 4ZZ 0.04526 -0.19970 0.22143 -0.07118 0.29630 130 4XY -0.11431 0.00745 0.15220 0.06898 -0.05972 131 4XZ 0.13742 0.01342 0.04808 -0.11333 0.06814 132 4YZ 0.03477 -0.28537 0.22112 0.02148 -0.06837 133 15 C 1S -0.00184 0.00983 -0.03267 -0.02815 -0.00898 134 2S 0.19067 -0.41701 0.00012 -0.41720 0.15058 135 2PX -0.18971 -0.02281 -0.06093 -0.09846 0.01514 136 2PY -0.06471 0.12560 -0.01910 -0.03457 -0.08673 137 2PZ 0.07261 -0.09191 0.04036 0.02926 -0.01530 138 3S -0.03576 -0.08798 0.67658 1.11701 0.20040 139 3PX -0.10198 0.09882 0.04155 0.57503 0.25634 140 3PY 0.33669 -0.52789 0.10596 -0.03732 0.28547 141 3PZ -0.37727 0.63987 -0.06070 -0.77081 0.12647 142 4XX 0.02002 0.17299 -0.06954 -0.06353 -0.12607 143 4YY -0.05446 0.07424 -0.20144 0.01020 -0.18958 144 4ZZ 0.04524 -0.19962 0.22146 0.07117 0.29628 145 4XY 0.11430 -0.00744 -0.15210 0.06921 0.05968 146 4XZ 0.13743 0.01346 0.04819 0.11327 0.06808 147 4YZ -0.03478 0.28542 -0.22114 0.02168 0.06832 148 16 H 1S -0.24843 -0.14055 -0.20879 0.00003 -0.22479 149 2S -0.06007 -0.09781 -0.00700 -0.00003 -0.20481 150 17 H 1S -0.14895 0.41612 -0.29935 0.29712 -0.13560 151 2S -0.16476 0.24823 -0.07017 0.33131 0.08982 152 18 H 1S -0.14889 0.41599 -0.29967 -0.29699 -0.13544 153 2S -0.16468 0.24811 -0.07053 -0.33126 0.09002 154 19 H 1S -0.29609 0.30405 0.00276 0.00008 0.39178 155 2S -0.10465 0.17108 -0.04713 0.00005 0.14919 156 20 H 1S 0.04570 0.07948 -0.22541 -0.01633 0.04730 157 2S -0.01816 0.10796 0.06255 0.09244 0.04920 158 21 H 1S 0.04567 0.07949 -0.22539 0.01660 0.04727 159 2S -0.01823 0.10793 0.06243 -0.09253 0.04920 160 22 O 1S 0.00584 0.00530 0.00860 0.00629 0.00690 161 2S 0.46101 -0.18551 0.21018 -0.16222 0.11619 162 2PX 0.01623 -0.01033 0.01067 -0.09201 0.14152 163 2PY 0.10562 0.00455 0.04911 -0.05418 -0.05816 164 2PZ -0.02317 0.11246 0.00525 0.00632 0.04096 165 3S -1.01731 0.30930 -0.50627 0.04746 -0.43694 166 3PX 0.02399 -0.10708 -0.10881 0.10016 -0.23702 167 3PY -0.30694 -0.05823 -0.13381 0.06935 -0.03313 168 3PZ 0.07328 -0.32599 0.06394 -0.02035 -0.28588 169 4XX 0.05825 0.11127 0.03825 0.01501 -0.12236 170 4YY 0.10999 -0.03517 0.01561 -0.02140 0.13844 171 4ZZ 0.02572 -0.12478 0.07044 -0.03261 0.03013 172 4XY 0.06908 -0.23399 -0.00077 -0.03301 -0.07852 173 4XZ 0.20098 -0.06675 0.09736 0.11095 -0.23130 174 4YZ 0.02272 -0.12986 -0.05595 -0.05869 -0.17175 175 23 O 1S 0.00583 0.00530 0.00859 -0.00630 0.00691 176 2S 0.46100 -0.18542 0.21035 0.16210 0.11613 177 2PX 0.01621 -0.01028 0.01077 0.09207 0.14150 178 2PY -0.10563 -0.00455 -0.04919 -0.05410 0.05821 179 2PZ -0.02314 0.11244 0.00527 -0.00633 0.04095 180 3S -1.01728 0.30914 -0.50620 -0.04718 -0.43703 181 3PX 0.02400 -0.10716 -0.10890 -0.10017 -0.23705 182 3PY 0.30697 0.05826 0.13388 0.06918 0.03306 183 3PZ 0.07321 -0.32593 0.06391 0.02022 -0.28586 184 4XX 0.05824 0.11125 0.03821 -0.01513 -0.12238 185 4YY 0.10997 -0.03510 0.01562 0.02147 0.13845 186 4ZZ 0.02575 -0.12479 0.07051 0.03256 0.03013 187 4XY -0.06909 0.23397 0.00074 -0.03302 0.07854 188 4XZ 0.20097 -0.06676 0.09723 -0.11114 -0.23126 189 4YZ -0.02267 0.12985 0.05592 -0.05866 0.17179 146 147 148 149 150 V V V V V Eigenvalues -- 2.10120 2.11819 2.12481 2.18808 2.19846 1 1 C 1S -0.02301 0.00546 0.01305 0.04506 -0.00362 2 2S -0.32691 0.05375 0.56002 0.24041 -0.06174 3 2PX 0.01525 -0.06925 -0.19670 -0.01357 0.02439 4 2PY -0.16852 -0.01792 -0.06055 0.15154 -0.01584 5 2PZ -0.02261 0.01122 0.07811 -0.00039 0.01562 6 3S 0.32102 -0.38389 -1.87130 -1.03722 0.09245 7 3PX -0.19121 0.25380 1.02536 0.54895 -0.05831 8 3PY 0.29248 0.08498 -0.87585 -0.11495 -0.01699 9 3PZ 0.13113 -0.09069 -0.25918 -0.28305 0.11853 10 4XX -0.20925 -0.16218 -0.30826 -0.06553 -0.10531 11 4YY 0.28197 0.09499 0.00389 -0.11526 0.00350 12 4ZZ -0.16765 0.03086 0.25652 0.30142 0.11211 13 4XY 0.05778 0.10276 -0.10067 0.12225 0.02701 14 4XZ -0.02955 0.16989 -0.12204 0.39178 -0.16473 15 4YZ 0.00918 -0.03431 0.05545 -0.05082 -0.09685 16 2 C 1S -0.02302 0.00547 -0.01305 0.04506 -0.00362 17 2S -0.32715 0.05372 -0.56002 0.24040 -0.06157 18 2PX 0.01531 -0.06923 0.19672 -0.01357 0.02435 19 2PY 0.16850 0.01791 -0.06055 -0.15155 0.01574 20 2PZ -0.02261 0.01121 -0.07811 -0.00041 0.01563 21 3S 0.32207 -0.38409 1.87136 -1.03687 0.09215 22 3PX -0.19171 0.25387 -1.02538 0.54877 -0.05806 23 3PY -0.29305 -0.08484 -0.87589 0.11492 0.01725 24 3PZ 0.13129 -0.09076 0.25908 -0.28295 0.11853 25 4XX -0.20919 -0.16212 0.30831 -0.06549 -0.10547 26 4YY 0.28198 0.09497 -0.00395 -0.11527 0.00357 27 4ZZ -0.16768 0.03083 -0.25649 0.30139 0.11217 28 4XY -0.05782 -0.10282 -0.10064 -0.12230 -0.02707 29 4XZ -0.02953 0.16988 0.12197 0.39176 -0.16483 30 4YZ -0.00909 0.03434 0.05550 0.05079 0.09690 31 3 C 1S -0.01239 -0.01586 0.01539 -0.07768 -0.01025 32 2S 0.11207 -0.04909 -0.06254 -0.63042 -0.19910 33 2PX -0.03980 -0.03574 -0.10368 -0.00921 -0.03215 34 2PY -0.04746 0.00583 0.04352 0.03570 0.03718 35 2PZ 0.05393 0.01813 0.07369 -0.00920 0.00756 36 3S 0.01460 0.46546 -1.07969 2.90604 0.62402 37 3PX -0.07039 0.25999 0.58124 -0.25408 -0.44838 38 3PY 0.10577 -0.35027 0.19076 -1.17421 -0.19364 39 3PZ 0.01794 -0.09460 0.23128 0.02545 -0.08496 40 4XX 0.03872 -0.01317 0.18835 0.08630 -0.08855 41 4YY 0.01211 -0.04210 -0.19129 0.12175 0.04602 42 4ZZ -0.08883 0.05762 0.01407 -0.15175 0.05088 43 4XY 0.02561 -0.07276 -0.30353 0.08191 0.20601 44 4XZ 0.01891 0.15807 -0.10628 -0.06679 -0.10182 45 4YZ -0.01763 0.01615 -0.14930 -0.11254 0.22486 46 4 C 1S 0.00565 0.00383 0.02855 0.01699 -0.01193 47 2S 0.30644 -0.14893 0.08056 0.12967 0.24070 48 2PX -0.04304 -0.02283 0.04766 -0.03218 0.01271 49 2PY -0.08089 0.06267 0.05556 -0.02645 -0.10890 50 2PZ -0.06931 0.07397 0.03407 0.08217 -0.04156 51 3S -0.25710 -0.05951 -0.63662 -0.89849 -0.13442 52 3PX -0.09467 -0.46880 -0.67613 0.21121 0.14913 53 3PY 0.14263 -0.07950 0.30516 0.01702 0.13119 54 3PZ 0.25050 -0.08154 -0.04760 0.53936 0.18203 55 4XX 0.18410 0.11349 0.08158 0.25920 0.05091 56 4YY -0.06467 0.07494 -0.10670 0.08183 -0.20843 57 4ZZ -0.14083 -0.15173 0.07656 -0.33490 0.07703 58 4XY -0.14749 -0.38817 0.23088 0.14020 0.16292 59 4XZ -0.21261 -0.28219 -0.15853 0.07144 0.04425 60 4YZ 0.02456 -0.02465 0.08640 -0.07210 0.06150 61 5 C 1S 0.00564 0.00382 -0.02856 0.01700 -0.01195 62 2S 0.30625 -0.14885 -0.08058 0.12973 0.24047 63 2PX -0.04305 -0.02285 -0.04763 -0.03218 0.01274 64 2PY 0.08091 -0.06268 0.05557 0.02644 0.10891 65 2PZ -0.06926 0.07392 -0.03407 0.08219 -0.04151 66 3S -0.25666 -0.05942 0.63674 -0.89889 -0.13369 67 3PX -0.09457 -0.46863 0.67623 0.21129 0.14875 68 3PY -0.14256 0.07965 0.30518 -0.01725 -0.13101 69 3PZ 0.25041 -0.08145 0.04761 0.53942 0.18180 70 4XX 0.18408 0.11340 -0.08163 0.25924 0.05093 71 4YY -0.06464 0.07502 0.10667 0.08179 -0.20844 72 4ZZ -0.14082 -0.15175 -0.07650 -0.33490 0.07705 73 4XY 0.14754 0.38829 0.23068 -0.14018 -0.16278 74 4XZ -0.21257 -0.28211 0.15869 0.07145 0.04438 75 4YZ -0.02452 0.02463 0.08641 0.07218 -0.06150 76 6 C 1S -0.01239 -0.01587 -0.01538 -0.07769 -0.01024 77 2S 0.11202 -0.04903 0.06258 -0.63053 -0.19905 78 2PX -0.03974 -0.03576 0.10368 -0.00918 -0.03216 79 2PY 0.04743 -0.00579 0.04353 -0.03572 -0.03722 80 2PZ 0.05389 0.01812 -0.07369 -0.00918 0.00752 81 3S 0.01490 0.46568 1.07952 2.90634 0.62351 82 3PX -0.07048 0.25975 -0.58131 -0.25403 -0.44797 83 3PY -0.10550 0.35009 0.19072 1.17445 0.19353 84 3PZ 0.01790 -0.09455 -0.23127 0.02551 -0.08489 85 4XX 0.03868 -0.01321 -0.18834 0.08629 -0.08863 86 4YY 0.01213 -0.04199 0.19131 0.12170 0.04614 87 4ZZ -0.08879 0.05754 -0.01410 -0.15168 0.05084 88 4XY -0.02567 0.07264 -0.30361 -0.08190 -0.20587 89 4XZ 0.01894 0.15808 0.10618 -0.06680 -0.10179 90 4YZ 0.01765 -0.01621 -0.14930 0.11257 -0.22485 91 7 H 1S 0.06446 0.15849 -0.10736 0.24247 0.02004 92 2S 0.07539 -0.12037 -0.31283 -0.19264 0.04806 93 8 H 1S 0.06453 0.15849 0.10732 0.24248 0.02007 94 2S 0.07558 -0.12042 0.31286 -0.19259 0.04794 95 9 H 1S -0.02929 0.04304 0.18929 -0.14367 -0.06147 96 2S -0.01572 0.13589 -0.04933 0.27128 0.01745 97 10 H 1S 0.11433 0.32861 0.11907 -0.13075 -0.14864 98 2S -0.03797 0.14037 0.19020 -0.04395 -0.03226 99 11 H 1S 0.11428 0.32859 -0.11922 -0.13076 -0.14865 100 2S -0.03800 0.14032 -0.19022 -0.04396 -0.03217 101 12 H 1S -0.02928 0.04292 -0.18929 -0.14363 -0.06150 102 2S -0.01564 0.13583 0.04933 0.27134 0.01747 103 13 C 1S -0.00136 0.02311 0.00000 -0.02440 -0.00778 104 2S 0.09791 0.10667 0.00003 -0.38628 -0.48039 105 2PX 0.04367 0.01661 -0.00001 -0.10890 -0.12907 106 2PY 0.00001 -0.00001 -0.00902 0.00000 -0.00003 107 2PZ 0.02016 0.04468 -0.00001 -0.03118 0.05187 108 3S 0.05349 -0.81108 -0.00007 0.96952 0.54369 109 3PX 0.49907 -0.50876 -0.00007 0.77314 1.08935 110 3PY 0.00000 0.00000 -0.03224 0.00000 0.00006 111 3PZ 0.83198 -0.41163 -0.00003 0.28279 0.15801 112 4XX -0.24615 0.00897 0.00006 -0.13764 -0.18004 113 4YY -0.04784 0.18071 -0.00004 0.11919 0.24535 114 4ZZ 0.30305 -0.24441 -0.00002 0.04766 -0.05725 115 4XY 0.00000 0.00001 0.02078 -0.00005 -0.00001 116 4XZ 0.29330 -0.39009 0.00004 -0.02519 -0.53859 117 4YZ 0.00002 -0.00001 0.00751 -0.00003 -0.00009 118 14 C 1S 0.00464 0.02021 0.01449 0.03419 0.01391 119 2S -0.20100 0.01579 -0.18443 0.40146 0.37805 120 2PX 0.00374 -0.03688 -0.11262 -0.03306 -0.14700 121 2PY -0.06305 0.03649 -0.05542 0.08203 0.06318 122 2PZ -0.07879 -0.02274 0.02855 -0.00886 0.05257 123 3S 0.16351 -0.31329 -0.28896 -1.61607 -0.65075 124 3PX -0.19219 0.04285 -0.08961 -0.18387 -0.04561 125 3PY 0.12911 -0.03617 0.11802 0.04971 -0.12828 126 3PZ 0.16640 -0.20568 -1.21057 -0.62582 -0.47217 127 4XX 0.04243 0.01549 0.04430 -0.13890 -0.11981 128 4YY 0.03521 0.06618 -0.09557 0.05882 -0.02260 129 4ZZ -0.01494 -0.03226 0.11545 0.04367 0.12145 130 4XY -0.03439 0.01562 -0.00238 -0.04234 -0.02746 131 4XZ -0.07064 0.01409 0.00950 -0.29518 0.07586 132 4YZ 0.11876 0.02145 -0.01072 -0.00948 0.12416 133 15 C 1S 0.00464 0.02020 -0.01449 0.03419 0.01392 134 2S -0.20090 0.01569 0.18444 0.40161 0.37779 135 2PX 0.00378 -0.03687 0.11263 -0.03305 -0.14698 136 2PY 0.06306 -0.03652 -0.05540 -0.08201 -0.06316 137 2PZ -0.07880 -0.02278 -0.02852 -0.00880 0.05246 138 3S 0.16342 -0.31286 0.28898 -1.61630 -0.65092 139 3PX -0.19230 0.04297 0.08956 -0.18375 -0.04557 140 3PY -0.12908 0.03608 0.11792 -0.04955 0.12810 141 3PZ 0.16669 -0.20516 1.21057 -0.62623 -0.47221 142 4XX 0.04242 0.01552 -0.04431 -0.13895 -0.11962 143 4YY 0.03525 0.06621 0.09561 0.05882 -0.02269 144 4ZZ -0.01498 -0.03233 -0.11550 0.04369 0.12140 145 4XY 0.03438 -0.01561 -0.00240 0.04235 0.02738 146 4XZ -0.07065 0.01408 -0.00950 -0.29514 0.07575 147 4YZ -0.11875 -0.02143 -0.01067 0.00946 -0.12429 148 16 H 1S -0.55108 0.51384 0.00002 -0.23892 -0.06393 149 2S -0.20902 0.07663 0.00003 -0.23235 -0.15378 150 17 H 1S -0.03951 0.00578 -0.24845 0.01075 -0.16345 151 2S 0.07607 -0.03558 -0.37406 -0.02701 -0.09630 152 18 H 1S -0.03943 0.00589 0.24848 0.01065 -0.16343 153 2S 0.07617 -0.03544 0.37402 -0.02712 -0.09627 154 19 H 1S 0.22667 0.11214 -0.00006 0.12933 0.46391 155 2S 0.26957 -0.22011 0.00000 0.23360 0.27189 156 20 H 1S -0.22133 -0.38702 -0.12587 0.10000 0.10196 157 2S -0.03462 0.03582 -0.13349 0.01201 -0.10742 158 21 H 1S -0.22132 -0.38698 0.12601 0.10004 0.10187 159 2S -0.03461 0.03586 0.13347 0.01204 -0.10750 160 22 O 1S -0.00284 -0.00320 -0.00105 0.00073 0.01177 161 2S 0.18222 -0.34345 -0.06625 -0.09867 -0.02390 162 2PX 0.03451 0.00917 -0.05548 -0.03209 0.15587 163 2PY 0.05682 -0.08211 0.01296 -0.02796 -0.09429 164 2PZ 0.10054 -0.08986 -0.06047 0.04287 -0.07721 165 3S -0.34926 0.82850 0.30194 0.19157 -0.17308 166 3PX -0.22623 0.12269 0.23548 0.25078 -0.20539 167 3PY -0.10769 0.24216 -0.00962 -0.04466 0.00437 168 3PZ -0.25272 0.24644 0.18889 -0.26591 -0.00261 169 4XX 0.23902 0.00782 0.18069 -0.05714 0.14273 170 4YY 0.08043 -0.12916 -0.03694 0.05828 0.03171 171 4ZZ -0.29061 0.00911 -0.15565 -0.03749 -0.12711 172 4XY -0.17515 0.03404 0.04473 0.01527 -0.20842 173 4XZ 0.05233 0.04584 0.21956 -0.08261 0.15141 174 4YZ -0.19258 0.19630 0.11901 -0.05921 0.05979 175 23 O 1S -0.00283 -0.00319 0.00105 0.00072 0.01178 176 2S 0.18223 -0.34345 0.06624 -0.09864 -0.02411 177 2PX 0.03451 0.00917 0.05545 -0.03206 0.15579 178 2PY -0.05680 0.08212 0.01294 0.02794 0.09438 179 2PZ 0.10055 -0.08983 0.06046 0.04285 -0.07719 180 3S -0.34936 0.82840 -0.30185 0.19170 -0.17282 181 3PX -0.22629 0.12263 -0.23544 0.25083 -0.20521 182 3PY 0.10765 -0.24214 -0.00963 0.04467 -0.00447 183 3PZ -0.25275 0.24636 -0.18885 -0.26584 -0.00265 184 4XX 0.23898 0.00776 -0.18071 -0.05715 0.14273 185 4YY 0.08047 -0.12916 0.03692 0.05827 0.03169 186 4ZZ -0.29060 0.00917 0.15568 -0.03749 -0.12713 187 4XY 0.17515 -0.03399 0.04470 -0.01531 0.20834 188 4XZ 0.05234 0.04575 -0.21955 -0.08258 0.15132 189 4YZ 0.19264 -0.19628 0.11900 0.05917 -0.05987 151 152 153 154 155 V V V V V Eigenvalues -- 2.20265 2.23599 2.25143 2.30634 2.35070 1 1 C 1S 0.00394 0.01992 -0.00096 0.00705 -0.00096 2 2S -0.24463 0.24543 0.05479 0.28394 0.32631 3 2PX 0.04339 -0.02647 -0.04166 -0.10672 -0.11172 4 2PY -0.14035 -0.09941 0.01877 0.01120 0.10853 5 2PZ -0.01365 0.04256 0.03125 0.02787 0.05303 6 3S 0.85589 -2.22305 0.17302 -0.73021 0.13658 7 3PX -0.55726 0.99984 0.03140 0.41485 0.04242 8 3PY 0.51679 -0.90216 0.21428 -0.10957 -0.28246 9 3PZ 0.11974 -0.67889 0.05728 -0.44325 0.02097 10 4XX 0.24157 0.10381 -0.13245 0.03962 0.15559 11 4YY -0.11273 -0.09555 0.04639 0.03733 -0.27272 12 4ZZ -0.07801 -0.06042 0.10945 -0.10082 0.11037 13 4XY -0.10957 -0.08909 -0.02709 -0.15988 0.00027 14 4XZ 0.13350 0.04794 0.11453 0.29087 -0.10403 15 4YZ 0.10113 0.01823 0.11663 -0.17281 -0.01466 16 2 C 1S -0.00393 -0.01992 0.00096 -0.00705 -0.00096 17 2S 0.24475 -0.24544 -0.05480 -0.28398 0.32634 18 2PX -0.04341 0.02647 0.04165 0.10673 -0.11175 19 2PY -0.14040 -0.09940 0.01879 0.01122 -0.10853 20 2PZ 0.01363 -0.04258 -0.03124 -0.02788 0.05304 21 3S -0.85605 2.22313 -0.17298 0.73019 0.13692 22 3PX 0.55735 -0.99984 -0.03143 -0.41484 0.04224 23 3PY 0.51688 -0.90230 0.21426 -0.10966 0.28241 24 3PZ -0.11978 0.67878 -0.05722 0.44323 0.02111 25 4XX -0.24147 -0.10378 0.13244 -0.03963 0.15560 26 4YY 0.11264 0.09555 -0.04641 -0.03727 -0.27273 27 4ZZ 0.07801 0.06037 -0.10943 0.10078 0.11036 28 4XY -0.10954 -0.08908 -0.02707 -0.15984 -0.00025 29 4XZ -0.13339 -0.04797 -0.11457 -0.29087 -0.10404 30 4YZ 0.10107 0.01821 0.11663 -0.17284 0.01457 31 3 C 1S -0.02042 0.00683 0.02840 0.03491 0.02026 32 2S -0.25270 0.52569 -0.25750 -0.24318 0.06386 33 2PX 0.04929 -0.21980 0.01320 -0.01533 0.00995 34 2PY 0.00618 -0.15238 0.10454 0.15002 0.04329 35 2PZ 0.07542 -0.05542 0.01118 -0.02871 -0.01449 36 3S 1.01986 -0.81965 -0.25470 -0.83384 -0.50339 37 3PX -0.41638 -0.41178 0.06496 -0.03819 -0.19502 38 3PY -0.49002 0.96696 -0.13288 -0.11409 0.25632 39 3PZ -0.15673 0.20387 -0.00883 -0.11265 0.08918 40 4XX 0.11825 0.02025 0.12685 0.00839 -0.07522 41 4YY -0.18321 0.07889 -0.13006 -0.02508 0.24073 42 4ZZ 0.07213 -0.18725 0.09401 0.11922 -0.16896 43 4XY 0.14854 0.12432 -0.10209 0.00399 0.22024 44 4XZ -0.03741 -0.18827 0.06247 -0.11629 -0.12914 45 4YZ 0.03277 -0.00307 0.10366 0.24284 -0.09197 46 4 C 1S 0.03340 -0.02841 -0.00327 -0.01942 -0.01251 47 2S 0.41534 0.01120 0.12569 0.01626 -0.10818 48 2PX -0.05874 0.06061 -0.05143 0.07101 0.00748 49 2PY -0.00310 -0.01903 -0.03909 -0.08054 0.05313 50 2PZ -0.00991 -0.10270 -0.02081 -0.01581 -0.01092 51 3S -1.64419 0.91599 -0.20977 0.38445 0.21025 52 3PX 0.64610 -0.74991 0.27325 -0.33743 -0.02473 53 3PY 0.53794 -0.48462 0.04556 -0.10729 -0.08769 54 3PZ 0.33922 -0.03205 -0.25411 -0.49086 -0.20880 55 4XX 0.00941 0.02828 -0.32233 -0.42790 -0.05588 56 4YY -0.02349 0.07882 0.04331 0.14576 0.00917 57 4ZZ -0.02263 -0.16856 0.21934 0.22215 0.02758 58 4XY 0.16476 0.27741 -0.26099 0.31054 -0.05444 59 4XZ -0.16923 -0.25292 -0.02045 -0.02264 -0.27573 60 4YZ 0.03680 -0.00975 0.07913 0.06843 -0.06538 61 5 C 1S -0.03340 0.02841 0.00327 0.01942 -0.01249 62 2S -0.41550 -0.01128 -0.12572 -0.01623 -0.10805 63 2PX 0.05872 -0.06060 0.05144 -0.07100 0.00747 64 2PY -0.00316 -0.01907 -0.03910 -0.08053 -0.05315 65 2PZ 0.00993 0.10271 0.02080 0.01580 -0.01089 66 3S 1.64428 -0.91589 0.20991 -0.38452 0.20929 67 3PX -0.64615 0.74984 -0.27329 0.33745 -0.02474 68 3PY 0.53801 -0.48455 0.04551 -0.10734 0.08745 69 3PZ -0.33925 0.03189 0.25404 0.49089 -0.20848 70 4XX -0.00947 -0.02832 0.32235 0.42789 -0.05579 71 4YY 0.02363 -0.07876 -0.04336 -0.14575 0.00911 72 4ZZ 0.02260 0.16857 -0.21931 -0.22215 0.02756 73 4XY 0.16480 0.27747 -0.26095 0.31056 0.05450 74 4XZ 0.16925 0.25293 0.02041 0.02268 -0.27573 75 4YZ 0.03685 -0.00976 0.07914 0.06844 0.06541 76 6 C 1S 0.02042 -0.00682 -0.02840 -0.03492 0.02024 77 2S 0.25279 -0.52559 0.25758 0.24314 0.06360 78 2PX -0.04926 0.21981 -0.01322 0.01532 0.00994 79 2PY 0.00621 -0.15237 0.10455 0.15003 -0.04332 80 2PZ -0.07543 0.05540 -0.01116 0.02873 -0.01448 81 3S -1.02009 0.81923 0.25441 0.83401 -0.50237 82 3PX 0.41667 0.41187 -0.06490 0.03817 -0.19498 83 3PY -0.49008 0.96686 -0.13300 -0.11403 -0.25584 84 3PZ 0.15671 -0.20373 0.00874 0.11263 0.08923 85 4XX -0.11820 -0.02025 -0.12687 -0.00837 -0.07521 86 4YY 0.18321 -0.07893 0.13000 0.02500 0.24068 87 4ZZ -0.07218 0.18729 -0.09395 -0.11915 -0.16889 88 4XY 0.14864 0.12435 -0.10209 0.00398 -0.22022 89 4XZ 0.03749 0.18834 -0.06248 0.11628 -0.12918 90 4YZ 0.03297 -0.00307 0.10367 0.24284 0.09206 91 7 H 1S -0.01847 -0.14810 0.04323 0.01176 -0.05501 92 2S 0.24150 -0.36943 0.03441 -0.13766 -0.07053 93 8 H 1S 0.01845 0.14807 -0.04324 -0.01175 -0.05500 94 2S -0.24157 0.36944 -0.03440 0.13767 -0.07050 95 9 H 1S 0.11147 -0.16618 0.15040 0.12613 -0.15293 96 2S 0.03387 -0.22606 0.00928 0.07769 -0.01137 97 10 H 1S 0.01204 0.11270 0.14645 0.08448 0.14971 98 2S -0.14569 0.19851 -0.07503 0.19578 -0.00683 99 11 H 1S -0.01198 -0.11263 -0.14644 -0.08450 0.14975 100 2S 0.14568 -0.19848 0.07505 -0.19578 -0.00684 101 12 H 1S -0.11145 0.16623 -0.15038 -0.12612 -0.15292 102 2S -0.03387 0.22603 -0.00930 -0.07768 -0.01129 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.01015 104 2S 0.00010 0.00007 0.00004 0.00001 0.02143 105 2PX 0.00003 0.00002 0.00000 0.00000 -0.03116 106 2PY -0.09139 -0.00734 0.00222 0.05550 0.00000 107 2PZ -0.00001 0.00000 0.00001 0.00000 0.02139 108 3S -0.00004 -0.00017 -0.00012 0.00000 -0.32638 109 3PX -0.00021 -0.00017 -0.00008 -0.00001 -0.15300 110 3PY 0.15593 -0.05259 -0.04615 -0.04448 -0.00001 111 3PZ 0.00002 -0.00006 0.00001 -0.00002 0.23337 112 4XX 0.00002 0.00006 0.00004 -0.00003 0.53989 113 4YY -0.00007 -0.00005 -0.00004 0.00000 0.07353 114 4ZZ 0.00005 -0.00002 0.00000 0.00002 -0.61436 115 4XY 0.06108 -0.28202 -0.37993 0.19312 0.00000 116 4XZ 0.00017 0.00003 0.00003 -0.00002 0.18982 117 4YZ -0.20064 -0.22213 -0.37770 0.25607 0.00003 118 14 C 1S -0.01593 -0.03417 0.01103 -0.00248 -0.00100 119 2S 0.58086 -0.63083 0.17416 0.04507 0.02384 120 2PX -0.03273 -0.08188 0.06568 0.08124 0.08970 121 2PY 0.00851 0.11604 -0.01199 0.04688 0.01099 122 2PZ 0.21244 -0.17763 0.02799 -0.03191 0.00405 123 3S -0.12092 1.62315 -0.58378 -0.08833 -0.13486 124 3PX 0.04432 -0.07668 -0.09510 -0.00647 0.35699 125 3PY -0.46090 0.52028 -0.11977 0.41656 0.05747 126 3PZ -0.59139 1.50792 -0.14569 0.02659 -0.14775 127 4XX -0.37828 0.20845 -0.04552 -0.02236 0.04179 128 4YY 0.15526 0.07788 0.02247 0.08277 0.02225 129 4ZZ 0.12964 -0.23907 -0.00036 -0.10640 -0.10817 130 4XY -0.09933 -0.08689 0.08201 -0.03617 -0.11137 131 4XZ 0.19325 -0.01180 -0.24563 -0.15824 0.11805 132 4YZ -0.12527 -0.26382 -0.13536 0.12916 0.04834 133 15 C 1S 0.01592 0.03417 -0.01103 0.00249 -0.00100 134 2S -0.58109 0.63072 -0.17426 -0.04505 0.02381 135 2PX 0.03283 0.08188 -0.06567 -0.08126 0.08974 136 2PY 0.00856 0.11604 -0.01196 0.04687 -0.01099 137 2PZ -0.21247 0.17764 -0.02800 0.03191 0.00408 138 3S 0.12125 -1.62281 0.58394 0.08826 -0.13448 139 3PX -0.04426 0.07675 0.09510 0.00641 0.35714 140 3PY -0.46105 0.52043 -0.11984 0.41656 -0.05753 141 3PZ 0.59163 -1.50777 0.14577 -0.02658 -0.14773 142 4XX 0.37837 -0.20842 0.04552 0.02234 0.04177 143 4YY -0.15524 -0.07785 -0.02241 -0.08278 0.02227 144 4ZZ -0.12975 0.23903 0.00033 0.10644 -0.10818 145 4XY -0.09932 -0.08689 0.08199 -0.03619 0.11136 146 4XZ -0.19330 0.01181 0.24566 0.15820 0.11809 147 4YZ -0.12519 -0.26386 -0.13536 0.12916 -0.04826 148 16 H 1S -0.00004 0.00005 0.00001 0.00000 0.32768 149 2S 0.00001 0.00004 0.00001 0.00001 -0.23469 150 17 H 1S -0.19421 0.39131 0.07141 0.05903 0.01070 151 2S -0.22912 0.32909 -0.03039 0.11554 -0.04159 152 18 H 1S 0.19433 -0.39132 -0.07139 -0.05902 0.01070 153 2S 0.22918 -0.32908 0.03040 -0.11554 -0.04164 154 19 H 1S -0.00011 -0.00006 -0.00002 0.00001 -0.26918 155 2S -0.00004 -0.00004 -0.00001 -0.00001 0.12722 156 20 H 1S 0.19026 -0.18046 0.08975 0.16113 -0.11760 157 2S 0.18154 -0.25302 0.15562 -0.09665 0.09513 158 21 H 1S -0.19028 0.18040 -0.08977 -0.16112 -0.11759 159 2S -0.18148 0.25305 -0.15562 0.09664 0.09513 160 22 O 1S -0.02249 0.02234 0.00898 0.00222 -0.01983 161 2S 0.32578 0.08300 -0.10916 -0.20036 -0.20856 162 2PX 0.14896 -0.01821 -0.01783 -0.07455 0.02110 163 2PY 0.12871 -0.00807 -0.05338 -0.01381 -0.00903 164 2PZ -0.05771 0.07162 0.07278 -0.00325 0.04257 165 3S -0.17046 -0.77173 0.13440 0.34911 0.81528 166 3PX -0.18905 -0.32828 -0.04681 0.25798 0.10078 167 3PY -0.10797 -0.13987 0.10684 -0.00678 0.22222 168 3PZ 0.14336 -0.19559 -0.17936 -0.01215 -0.19147 169 4XX -0.06418 0.08991 0.06221 -0.05136 0.12435 170 4YY 0.04640 0.02969 0.09958 -0.11740 0.01285 171 4ZZ 0.02559 -0.00981 -0.15076 0.15074 -0.25703 172 4XY -0.08105 -0.14144 -0.15288 0.04939 -0.16652 173 4XZ 0.22020 -0.14428 -0.03566 -0.09899 -0.03219 174 4YZ -0.08830 -0.10718 -0.30433 0.15045 -0.21833 175 23 O 1S 0.02248 -0.02235 -0.00898 -0.00222 -0.01984 176 2S -0.32575 -0.08301 0.10914 0.20036 -0.20858 177 2PX -0.14906 0.01819 0.01783 0.07455 0.02109 178 2PY 0.12864 -0.00809 -0.05339 -0.01381 0.00903 179 2PZ 0.05779 -0.07163 -0.07277 0.00324 0.04258 180 3S 0.17050 0.77182 -0.13430 -0.34914 0.81536 181 3PX 0.18917 0.32827 0.04679 -0.25798 0.10081 182 3PY -0.10791 -0.13992 0.10681 -0.00677 -0.22223 183 3PZ -0.14348 0.19570 0.17939 0.01216 -0.19150 184 4XX 0.06414 -0.08993 -0.06218 0.05133 0.12435 185 4YY -0.04639 -0.02973 -0.09960 0.11739 0.01287 186 4ZZ -0.02558 0.00985 0.15074 -0.15068 -0.25707 187 4XY -0.08114 -0.14149 -0.15286 0.04938 0.16650 188 4XZ -0.22033 0.14429 0.03567 0.09899 -0.03220 189 4YZ -0.08825 -0.10719 -0.30434 0.15044 0.21835 156 157 158 159 160 V V V V V Eigenvalues -- 2.37164 2.38493 2.40622 2.42825 2.43748 1 1 C 1S -0.01057 -0.01610 -0.02124 0.02882 0.02053 2 2S 0.11483 -0.13157 -0.00692 -0.02541 -0.15810 3 2PX -0.08832 -0.06560 -0.07668 -0.03375 0.14442 4 2PY 0.01752 -0.12431 0.05036 -0.18401 0.01390 5 2PZ 0.08868 -0.01351 -0.04308 0.00137 -0.06640 6 3S 1.58639 0.13615 1.27690 0.28285 -0.38108 7 3PX -0.65856 -0.24609 -0.56852 -0.45226 0.22426 8 3PY 0.54145 0.20865 0.43232 0.09539 0.04410 9 3PZ 0.33823 0.03274 0.01980 0.10440 -0.11896 10 4XX 0.09529 0.10542 0.10187 0.03068 -0.14793 11 4YY 0.03067 0.13118 0.07234 -0.22749 0.14526 12 4ZZ -0.14454 -0.26529 -0.19916 0.24142 0.05709 13 4XY 0.16449 0.19572 -0.23056 -0.24284 -0.12015 14 4XZ 0.11724 0.08462 -0.03889 0.13947 0.09996 15 4YZ 0.27434 -0.01155 -0.57121 -0.17047 0.04480 16 2 C 1S 0.01057 -0.01609 0.02124 -0.02882 0.02054 17 2S -0.11467 -0.13163 0.00698 0.02537 -0.15809 18 2PX 0.08831 -0.06558 0.07664 0.03376 0.14445 19 2PY 0.01745 0.12433 0.05035 -0.18399 -0.01386 20 2PZ -0.08865 -0.01353 0.04310 -0.00140 -0.06640 21 3S -1.58642 0.13578 -1.27686 -0.28283 -0.38167 22 3PX 0.65866 -0.24596 0.56849 0.45222 0.22450 23 3PY 0.54170 -0.20853 0.43239 0.09538 -0.04386 24 3PZ -0.33818 0.03262 -0.01974 -0.10437 -0.11904 25 4XX -0.09528 0.10541 -0.10181 -0.03067 -0.14799 26 4YY -0.03085 0.13114 -0.07226 0.22753 0.14524 27 4ZZ 0.14472 -0.26524 0.19902 -0.24148 0.05718 28 4XY 0.16455 -0.19563 -0.23061 -0.24285 0.12013 29 4XZ -0.11728 0.08456 0.03887 -0.13950 0.09998 30 4YZ 0.27431 0.01177 -0.57124 -0.17041 -0.04485 31 3 C 1S -0.05936 0.00679 -0.04692 -0.04343 -0.03319 32 2S -1.06241 0.07931 -0.43062 -0.73879 -0.10860 33 2PX 0.06452 -0.09723 0.13929 -0.13428 0.03293 34 2PY 0.18749 0.01486 0.01542 0.13154 -0.01850 35 2PZ 0.04790 0.02971 0.13650 0.03910 -0.00441 36 3S 3.18968 -0.23141 1.85157 2.63972 0.80370 37 3PX 0.03834 0.19853 0.08599 -0.21656 0.20593 38 3PY -1.85981 0.21673 -0.79588 -1.38407 -0.66484 39 3PZ 0.26947 0.23924 0.37925 0.38337 0.04759 40 4XX -0.04511 -0.07122 -0.07686 0.06282 0.12888 41 4YY -0.03162 0.21593 -0.04478 -0.04450 -0.43922 42 4ZZ 0.23179 -0.17629 0.15613 0.08541 0.30503 43 4XY -0.11682 -0.18200 -0.09172 0.15182 -0.18573 44 4XZ -0.03833 0.28273 -0.02983 0.01594 -0.08178 45 4YZ -0.12271 -0.26519 -0.01854 -0.09749 0.08432 46 4 C 1S 0.09050 0.00169 0.06854 0.04019 0.02079 47 2S 0.66750 -0.02688 0.62096 -0.08133 0.02597 48 2PX -0.03221 0.00957 -0.01929 0.02937 -0.01143 49 2PY 0.05066 0.03388 0.06631 0.09913 -0.06114 50 2PZ 0.10869 -0.01697 0.02375 0.15806 0.09439 51 3S -4.10717 -0.00453 -2.99248 -1.57005 -0.43735 52 3PX 0.23777 -0.06750 0.38268 -0.73390 -0.00070 53 3PY 1.26322 -0.04751 0.68278 0.28581 0.05439 54 3PZ 1.10610 0.03658 0.99556 0.44992 0.24787 55 4XX 0.22017 -0.04802 0.25144 0.37279 0.15305 56 4YY -0.17412 0.07663 -0.13736 -0.24712 0.01631 57 4ZZ -0.06230 -0.02664 -0.14409 -0.02199 -0.11449 58 4XY 0.01699 0.04862 0.11786 -0.19309 0.00033 59 4XZ -0.00843 0.39093 0.23314 -0.28877 0.07515 60 4YZ -0.36617 -0.04989 0.05910 0.12772 0.09891 61 5 C 1S -0.09051 0.00167 -0.06855 -0.04019 0.02075 62 2S -0.66751 -0.02708 -0.62096 0.08136 0.02564 63 2PX 0.03219 0.00958 0.01928 -0.02938 -0.01141 64 2PY 0.05068 -0.03387 0.06631 0.09915 0.06114 65 2PZ -0.10869 -0.01700 -0.02376 -0.15805 0.09440 66 3S 4.10723 -0.00341 2.99256 1.56997 -0.43592 67 3PX -0.23778 -0.06760 -0.38270 0.73388 -0.00103 68 3PY 1.26333 0.04792 0.68288 0.28592 -0.05400 69 3PZ -1.10600 0.03633 -0.99550 -0.44986 0.24743 70 4XX -0.22019 -0.04803 -0.25150 -0.37275 0.15300 71 4YY 0.17417 0.07666 0.13736 0.24708 0.01637 72 4ZZ 0.06226 -0.02665 0.14412 0.02199 -0.11447 73 4XY 0.01696 -0.04866 0.11784 -0.19317 -0.00030 74 4XZ 0.00828 0.39093 -0.23310 0.28876 0.07508 75 4YZ -0.36615 0.04977 0.05911 0.12777 -0.09896 76 6 C 1S 0.05936 0.00680 0.04692 0.04343 -0.03318 77 2S 1.06232 0.07961 0.43060 0.73879 -0.10841 78 2PX -0.06449 -0.09726 -0.13930 0.13427 0.03285 79 2PY 0.18748 -0.01480 0.01542 0.13156 0.01852 80 2PZ -0.04790 0.02971 -0.13649 -0.03908 -0.00446 81 3S -3.18953 -0.23208 -1.85161 -2.63967 0.80299 82 3PX -0.03847 0.19850 -0.08603 0.21662 0.20587 83 3PY -1.85970 -0.21723 -0.79589 -1.38405 0.66453 84 3PZ -0.26980 0.23918 -0.37934 -0.38351 0.04757 85 4XX 0.04515 -0.07121 0.07684 -0.06284 0.12890 86 4YY 0.03164 0.21588 0.04489 0.04453 -0.43918 87 4ZZ -0.23182 -0.17632 -0.15623 -0.08542 0.30494 88 4XY -0.11697 0.18189 -0.09176 0.15184 0.18571 89 4XZ 0.03822 0.28274 0.02985 -0.01590 -0.08173 90 4YZ -0.12274 0.26522 -0.01846 -0.09746 -0.08446 91 7 H 1S 0.06313 0.11382 -0.00654 0.04941 -0.03303 92 2S 0.18810 0.08618 0.13657 0.13618 -0.02805 93 8 H 1S -0.06318 0.11380 0.00655 -0.04940 -0.03304 94 2S -0.18816 0.08615 -0.13659 -0.13616 -0.02812 95 9 H 1S 0.09855 -0.14402 0.01006 0.05723 0.30194 96 2S 0.34505 -0.01182 0.10505 0.26466 0.10499 97 10 H 1S 0.16359 -0.12751 -0.11085 0.24299 -0.06137 98 2S -0.11696 0.03473 -0.07438 0.16608 0.00958 99 11 H 1S -0.16353 -0.12756 0.11084 -0.24299 -0.06135 100 2S 0.11693 0.03478 0.07437 -0.16608 0.00969 101 12 H 1S -0.09856 -0.14406 -0.01014 -0.05723 0.30194 102 2S -0.34504 -0.01191 -0.10505 -0.26468 0.10495 103 13 C 1S 0.00000 -0.00795 0.00000 0.00000 -0.02018 104 2S -0.00004 -0.04503 -0.00005 0.00001 -0.00056 105 2PX -0.00003 0.03772 -0.00002 0.00000 0.06681 106 2PY 0.02173 0.00001 -0.01839 0.05051 0.00000 107 2PZ 0.00002 -0.03327 0.00001 0.00000 -0.09483 108 3S -0.00006 0.28927 0.00005 0.00002 0.62137 109 3PX 0.00003 0.18006 0.00007 0.00001 0.27373 110 3PY 0.00592 0.00000 0.03221 0.03316 0.00001 111 3PZ 0.00009 -0.10551 0.00004 -0.00001 -0.03757 112 4XX -0.00005 0.19574 -0.00003 0.00005 0.51275 113 4YY -0.00002 0.09995 0.00001 0.00000 -0.00900 114 4ZZ 0.00007 -0.28614 0.00004 -0.00006 -0.52276 115 4XY 0.11085 0.00001 -0.10284 0.12071 0.00001 116 4XZ 0.00005 -0.15221 0.00001 -0.00001 -0.05480 117 4YZ 0.09120 0.00002 -0.19794 0.09092 -0.00001 118 14 C 1S 0.03688 -0.01714 0.04698 -0.02781 -0.00110 119 2S 0.46076 0.29809 0.44723 -0.47672 0.06007 120 2PX 0.22124 0.05414 0.14313 0.16220 -0.13014 121 2PY 0.00797 0.09009 -0.04867 -0.02176 0.02919 122 2PZ 0.09938 0.03535 0.06455 -0.09043 0.01744 123 3S -0.82512 0.11712 -1.47675 2.13089 -0.02862 124 3PX 0.43483 -0.00392 0.02766 0.21444 -0.10836 125 3PY -0.36814 -0.12484 -0.62967 0.67547 -0.13476 126 3PZ -0.43596 -0.10740 -0.62457 1.38515 0.01651 127 4XX 0.08659 0.07107 0.07765 -0.11999 -0.14782 128 4YY -0.05203 -0.21670 -0.11002 -0.04747 -0.05527 129 4ZZ -0.12493 -0.00562 -0.01067 0.25866 0.22408 130 4XY -0.12151 0.01880 0.13697 0.04920 0.00176 131 4XZ -0.06494 0.10882 0.03454 -0.04559 -0.15615 132 4YZ -0.27967 0.15400 -0.07095 -0.02252 0.02053 133 15 C 1S -0.03687 -0.01715 -0.04698 0.02781 -0.00113 134 2S -0.46086 0.29789 -0.44720 0.47675 0.05974 135 2PX -0.22123 0.05410 -0.14310 -0.16221 -0.13018 136 2PY 0.00799 -0.09009 -0.04868 -0.02178 -0.02920 137 2PZ -0.09941 0.03530 -0.06456 0.09043 0.01737 138 3S 0.82489 0.11753 1.47668 -2.13090 -0.02770 139 3PX -0.43478 -0.00405 -0.02764 -0.21442 -0.10841 140 3PY -0.36827 0.12472 -0.62972 0.67558 0.13436 141 3PZ 0.43585 -0.10710 0.62444 -1.38509 0.01701 142 4XX -0.08657 0.07104 -0.07761 0.11998 -0.14783 143 4YY 0.05216 -0.21667 0.11003 0.04745 -0.05523 144 4ZZ 0.12483 -0.00558 0.01060 -0.25863 0.22411 145 4XY -0.12150 -0.01888 0.13696 0.04922 -0.00177 146 4XZ 0.06493 0.10888 -0.03448 0.04560 -0.15617 147 4YZ -0.27963 -0.15410 -0.07095 -0.02250 -0.02062 148 16 H 1S -0.00006 0.15319 -0.00004 0.00003 0.22186 149 2S 0.00000 -0.05702 -0.00001 -0.00001 -0.21254 150 17 H 1S 0.18695 -0.09525 0.04671 0.01146 -0.10780 151 2S -0.24143 -0.03675 -0.25887 0.39342 0.05009 152 18 H 1S -0.18689 -0.09530 -0.04671 -0.01147 -0.10783 153 2S 0.24141 -0.03664 0.25884 -0.39341 0.05027 154 19 H 1S 0.00002 -0.02957 0.00003 -0.00003 -0.24593 155 2S 0.00003 0.03647 0.00002 0.00001 0.11397 156 20 H 1S 0.23950 0.16887 0.26490 -0.33221 -0.01191 157 2S 0.06471 -0.11809 0.08664 -0.10317 0.04339 158 21 H 1S -0.23955 0.16878 -0.26487 0.33221 -0.01207 159 2S -0.06467 -0.11810 -0.08667 0.10318 0.04330 160 22 O 1S -0.00898 0.01214 -0.01132 0.00957 0.00993 161 2S -0.27926 -0.00104 -0.14086 -0.09271 0.21266 162 2PX -0.07312 -0.00114 -0.02918 -0.03646 0.03253 163 2PY -0.02643 -0.01502 -0.02381 -0.03664 0.03079 164 2PZ 0.05664 -0.03387 0.04743 0.03276 0.01822 165 3S 0.83040 -0.19409 0.57647 -0.25911 -0.62856 166 3PX 0.35946 0.06093 0.19400 -0.13694 -0.14508 167 3PY 0.14826 -0.09248 0.17725 0.03845 -0.23403 168 3PZ -0.15100 0.04404 -0.08472 -0.13086 -0.12011 169 4XX 0.02488 0.22272 0.13999 -0.19066 -0.05098 170 4YY -0.09412 -0.05589 0.04127 0.05903 -0.00685 171 4ZZ -0.02586 -0.09914 -0.27490 0.18370 0.11854 172 4XY 0.10321 -0.11427 0.03509 0.05729 -0.22668 173 4XZ -0.07511 0.14042 0.05686 -0.28607 -0.00899 174 4YZ 0.06763 -0.08400 -0.11499 -0.04190 -0.31339 175 23 O 1S 0.00897 0.01214 0.01132 -0.00956 0.00994 176 2S 0.27920 -0.00096 0.14084 0.09271 0.21271 177 2PX 0.07313 -0.00112 0.02919 0.03646 0.03253 178 2PY -0.02643 0.01502 -0.02380 -0.03664 -0.03079 179 2PZ -0.05660 -0.03389 -0.04742 -0.03276 0.01821 180 3S -0.83011 -0.19438 -0.57641 0.25907 -0.62888 181 3PX -0.35947 0.06078 -0.19397 0.13692 -0.14521 182 3PY 0.14815 0.09248 0.17721 0.03847 0.23408 183 3PZ 0.15091 0.04408 0.08468 0.13086 -0.12009 184 4XX -0.02492 0.22268 -0.13993 0.19065 -0.05103 185 4YY 0.09416 -0.05582 -0.04124 -0.05904 -0.00682 186 4ZZ 0.02578 -0.09915 0.27480 -0.18367 0.11862 187 4XY 0.10318 0.11428 0.03506 0.05735 0.22669 188 4XZ 0.07503 0.14044 -0.05687 0.28608 -0.00905 189 4YZ 0.06758 0.08405 -0.11503 -0.04183 0.31339 161 162 163 164 165 V V V V V Eigenvalues -- 2.44716 2.47301 2.53446 2.57480 2.60846 1 1 C 1S 0.01046 0.00868 -0.02179 -0.05115 0.01993 2 2S 0.11301 -0.05228 -0.19645 -0.47794 0.09028 3 2PX 0.02857 0.02967 -0.01631 0.07399 0.05673 4 2PY 0.13550 -0.04810 -0.02180 0.08956 0.04210 5 2PZ -0.04337 -0.00720 0.02654 -0.04730 -0.03839 6 3S -0.00107 -0.63821 2.20831 2.19213 -0.47665 7 3PX 0.17585 0.43219 -0.98933 -0.88020 0.30309 8 3PY -0.41233 0.07045 0.81434 0.90530 0.00507 9 3PZ -0.10630 -0.08830 0.57357 0.35745 -0.14301 10 4XX 0.25893 -0.00845 0.10165 0.13201 -0.12775 11 4YY -0.17897 -0.05287 -0.00747 0.16042 0.05750 12 4ZZ -0.01349 0.07736 -0.07423 -0.23447 0.04944 13 4XY -0.09544 0.02613 0.04648 -0.17885 -0.08247 14 4XZ -0.01673 0.04917 -0.10418 -0.23720 0.11621 15 4YZ 0.08433 0.28591 0.20560 -0.03691 0.02012 16 2 C 1S 0.01046 -0.00869 0.02179 0.05115 0.01993 17 2S 0.11303 0.05225 0.19643 0.47796 0.09034 18 2PX 0.02856 -0.02966 0.01631 -0.07401 0.05671 19 2PY -0.13548 -0.04811 -0.02180 0.08956 -0.04208 20 2PZ -0.04338 0.00719 -0.02654 0.04732 -0.03839 21 3S -0.00099 0.63825 -2.20831 -2.19212 -0.47681 22 3PX 0.17582 -0.43223 0.98930 0.88017 0.30316 23 3PY 0.41232 0.07043 0.81446 0.90539 -0.00495 24 3PZ -0.10623 0.08831 -0.57347 -0.35732 -0.14301 25 4XX 0.25894 0.00847 -0.10164 -0.13200 -0.12776 26 4YY -0.17896 0.05280 0.00742 -0.16043 0.05749 27 4ZZ -0.01353 -0.07731 0.07427 0.23447 0.04945 28 4XY 0.09544 0.02614 0.04646 -0.17890 0.08243 29 4XZ -0.01670 -0.04919 0.10419 0.23715 0.11623 30 4YZ -0.08440 0.28592 0.20559 -0.03695 -0.02011 31 3 C 1S -0.02260 0.01390 -0.07704 -0.00180 -0.01008 32 2S -0.17535 0.31542 -0.61994 0.50566 -0.08687 33 2PX -0.05363 -0.00380 -0.02019 0.14887 0.09063 34 2PY 0.04529 -0.04662 0.03697 -0.11390 0.01729 35 2PZ -0.01625 0.06460 -0.09237 0.00087 -0.00218 36 3S 0.90407 -0.85999 3.05851 -0.88913 0.39986 37 3PX -0.45861 -0.65391 -0.31943 0.40726 0.33722 38 3PY -0.83372 0.57997 -1.39646 0.56692 -0.35678 39 3PZ 0.21898 -0.22345 -0.25344 -0.04671 0.13878 40 4XX 0.42406 -0.01016 0.02249 0.02108 -0.05460 41 4YY -0.52797 -0.04976 -0.14548 -0.18834 -0.06266 42 4ZZ 0.09797 -0.01578 0.15362 -0.00382 0.13272 43 4XY 0.17956 0.03452 0.06594 -0.19317 -0.24959 44 4XZ 0.07218 -0.02903 0.06384 -0.01219 -0.19314 45 4YZ -0.19714 -0.03098 0.22762 0.03519 -0.02035 46 4 C 1S 0.01542 -0.00783 -0.01871 -0.02980 0.00560 47 2S -0.23506 -0.21461 -0.28252 -0.03100 -0.19683 48 2PX -0.00832 -0.03038 0.01034 -0.03558 0.02782 49 2PY 0.01034 0.02379 -0.06788 -0.08568 0.02583 50 2PZ 0.12389 -0.01800 0.14545 -0.03520 0.10109 51 3S -0.24384 0.95907 0.11895 1.03077 -0.11040 52 3PX 0.04872 0.87452 -0.06396 0.30643 -0.17767 53 3PY -0.01627 -0.15114 -0.44915 -0.50777 -0.10115 54 3PZ 0.18268 -0.13865 -0.04262 -0.23859 -0.03708 55 4XX 0.07656 0.06861 -0.05271 -0.14334 0.08239 56 4YY 0.12707 -0.05899 0.17178 0.23939 0.03504 57 4ZZ -0.09843 0.05493 -0.07727 -0.14893 -0.03931 58 4XY 0.05031 0.36586 -0.02729 -0.17199 -0.00520 59 4XZ 0.01245 0.37240 -0.07198 -0.14654 0.08058 60 4YZ 0.03922 0.16238 0.32310 0.15724 0.05024 61 5 C 1S 0.01542 0.00783 0.01872 0.02980 0.00561 62 2S -0.23499 0.21461 0.28254 0.03100 -0.19671 63 2PX -0.00832 0.03038 -0.01034 0.03558 0.02781 64 2PY -0.01036 0.02380 -0.06786 -0.08568 -0.02586 65 2PZ 0.12390 0.01800 -0.14545 0.03518 0.10109 66 3S -0.24421 -0.95907 -0.11906 -1.03073 -0.11096 67 3PX 0.04885 -0.87451 0.06402 -0.30639 -0.17760 68 3PY 0.01616 -0.15122 -0.44915 -0.50781 0.10094 69 3PZ 0.18279 0.13865 0.04262 0.23853 -0.03690 70 4XX 0.07658 -0.06864 0.05273 0.14336 0.08242 71 4YY 0.12707 0.05900 -0.17183 -0.23944 0.03500 72 4ZZ -0.09846 -0.05490 0.07730 0.14895 -0.03932 73 4XY -0.05036 0.36590 -0.02730 -0.17198 0.00518 74 4XZ 0.01248 -0.37236 0.07197 0.14652 0.08061 75 4YZ -0.03918 0.16236 0.32307 0.15718 -0.05018 76 6 C 1S -0.02261 -0.01390 0.07703 0.00180 -0.01008 77 2S -0.17544 -0.31541 0.61991 -0.50566 -0.08695 78 2PX -0.05362 0.00379 0.02018 -0.14887 0.09063 79 2PY -0.04530 -0.04661 0.03695 -0.11390 -0.01729 80 2PZ -0.01624 -0.06460 0.09238 -0.00087 -0.00217 81 3S 0.90444 0.85994 -3.05836 0.88909 0.40012 82 3PX -0.45873 0.65388 0.31947 -0.40729 0.33720 83 3PY 0.83383 0.57997 -1.39642 0.56686 0.35690 84 3PZ 0.21909 0.22351 0.25331 0.04675 0.13888 85 4XX 0.42407 0.01018 -0.02248 -0.02110 -0.05463 86 4YY -0.52802 0.04972 0.14541 0.18835 -0.06262 87 4ZZ 0.09803 0.01578 -0.15357 0.00384 0.13274 88 4XY -0.17952 0.03452 0.06595 -0.19320 0.24962 89 4XZ 0.07212 0.02904 -0.06386 0.01219 -0.19312 90 4YZ 0.19705 -0.03095 0.22770 0.03523 0.02032 91 7 H 1S -0.17643 -0.02624 -0.00605 -0.14026 0.00681 92 2S -0.08268 -0.05114 0.35750 0.38347 -0.08631 93 8 H 1S -0.17643 0.02623 0.00605 0.14027 0.00682 94 2S -0.08268 0.05116 -0.35750 -0.38348 -0.08634 95 9 H 1S 0.35491 -0.00621 0.06337 0.05307 0.05690 96 2S 0.16449 -0.08351 0.23998 -0.09220 0.10400 97 10 H 1S -0.03791 -0.49972 0.00049 0.04388 -0.02662 98 2S -0.01277 -0.11452 0.16117 -0.11705 0.11165 99 11 H 1S -0.03793 0.49972 -0.00050 -0.04389 -0.02662 100 2S -0.01279 0.11451 -0.16118 0.11704 0.11162 101 12 H 1S 0.35491 0.00624 -0.06336 -0.05309 0.05689 102 2S 0.16451 0.08350 -0.23997 0.09219 0.10400 103 13 C 1S -0.00472 0.00000 0.00000 0.00000 0.06380 104 2S -0.15213 -0.00002 0.00001 0.00003 -0.34883 105 2PX -0.05591 0.00000 0.00001 0.00002 -0.32785 106 2PY -0.00001 0.04450 0.05654 -0.12209 -0.00003 107 2PZ 0.03181 0.00000 -0.00001 -0.00001 0.31799 108 3S 0.04827 0.00005 0.00007 0.00003 -1.68065 109 3PX 0.28310 0.00003 0.00002 0.00000 -0.68825 110 3PY -0.00002 -0.00449 0.08905 -0.30463 -0.00005 111 3PZ 0.08832 -0.00001 -0.00002 -0.00005 0.47334 112 4XX -0.06463 0.00001 0.00001 0.00000 -0.05586 113 4YY -0.03937 -0.00001 0.00002 -0.00005 0.21595 114 4ZZ 0.11738 0.00001 -0.00003 0.00004 -0.02262 115 4XY -0.00002 -0.02701 0.21652 -0.11208 -0.00003 116 4XZ -0.09255 -0.00001 -0.00002 -0.00005 0.53465 117 4YZ 0.00002 -0.00521 -0.00926 0.35748 0.00006 118 14 C 1S 0.03370 0.04748 -0.03959 0.08070 -0.00767 119 2S 0.10681 -0.08138 -0.47232 0.85484 0.21428 120 2PX -0.03114 0.03784 0.21706 -0.03096 0.09966 121 2PY 0.13906 -0.08518 0.01810 -0.14711 0.07049 122 2PZ -0.05759 -0.07324 -0.04101 0.06611 0.04119 123 3S -0.80193 -1.20714 2.25248 -3.70349 -0.23491 124 3PX -0.09191 0.46047 0.78386 -0.50489 0.37718 125 3PY -0.10332 -0.97241 0.29877 -1.44866 -0.31029 126 3PZ -0.74516 0.12099 0.83987 -0.58120 -0.35293 127 4XX 0.12078 -0.05887 0.14987 0.11144 -0.08350 128 4YY 0.05150 -0.28766 0.11318 -0.43530 -0.03794 129 4ZZ -0.16809 0.47291 -0.20687 0.20645 0.04750 130 4XY 0.07340 0.04664 0.28121 -0.16098 0.06628 131 4XZ -0.00729 -0.01531 0.38108 -0.15377 0.36067 132 4YZ 0.25994 -0.12421 -0.19014 -0.30450 -0.02558 133 15 C 1S 0.03370 -0.04748 0.03959 -0.08071 -0.00768 134 2S 0.10681 0.08135 0.47238 -0.85487 0.21419 135 2PX -0.03111 -0.03783 -0.21707 0.03096 0.09966 136 2PY -0.13906 -0.08519 0.01808 -0.14710 -0.07052 137 2PZ -0.05759 0.07322 0.04102 -0.06612 0.04119 138 3S -0.80188 1.20717 -2.25252 3.70355 -0.23450 139 3PX -0.09175 -0.46047 -0.78388 0.50485 0.37727 140 3PY 0.10345 -0.97242 0.29886 -1.44875 0.31012 141 3PZ -0.74517 -0.12106 -0.83993 0.58117 -0.35292 142 4XX 0.12078 0.05888 -0.14982 -0.11143 -0.08355 143 4YY 0.05154 0.28768 -0.11317 0.43533 -0.03787 144 4ZZ -0.16814 -0.47292 0.20679 -0.20649 0.04748 145 4XY -0.07340 0.04665 0.28124 -0.16096 -0.06632 146 4XZ -0.00726 0.01534 -0.38108 0.15373 0.36068 147 4YZ -0.25989 -0.12416 -0.19018 -0.30443 0.02552 148 16 H 1S -0.11432 -0.00001 0.00001 -0.00001 0.10857 149 2S 0.00966 0.00000 -0.00001 0.00002 -0.00551 150 17 H 1S -0.08378 -0.06704 0.10728 0.20026 -0.10625 151 2S -0.22190 0.05928 0.06752 -0.14620 -0.07684 152 18 H 1S -0.08377 0.06704 -0.10728 -0.20024 -0.10628 153 2S -0.22193 -0.05928 -0.06754 0.14622 -0.07686 154 19 H 1S 0.12523 0.00000 0.00000 0.00000 -0.00738 155 2S 0.10335 0.00001 0.00000 -0.00002 0.02660 156 20 H 1S 0.03591 0.31007 -0.07064 -0.09910 -0.02874 157 2S -0.07288 0.03981 0.09211 0.24584 0.01991 158 21 H 1S 0.03597 -0.31007 0.07065 0.09910 -0.02869 159 2S -0.07285 -0.03981 -0.09210 -0.24584 0.01990 160 22 O 1S -0.01124 -0.00707 0.00321 0.01883 -0.03731 161 2S -0.17643 -0.13638 -0.26779 0.06197 -0.66345 162 2PX -0.02573 0.01047 -0.07099 -0.01007 0.02151 163 2PY -0.02582 -0.04745 -0.07140 -0.03864 -0.09460 164 2PZ -0.01670 0.05454 0.00825 -0.02249 -0.04485 165 3S 0.54166 0.45145 0.31625 -0.14016 2.10343 166 3PX 0.22251 0.05881 0.05650 0.21356 0.11821 167 3PY 0.12214 0.22851 0.30305 -0.02529 0.97924 168 3PZ 0.07222 -0.23147 0.00343 -0.03111 0.17757 169 4XX 0.24910 -0.14002 0.00486 -0.10051 -0.19181 170 4YY -0.07131 0.04438 0.20376 -0.11531 0.46923 171 4ZZ -0.27724 0.03596 -0.16728 0.28093 -0.44410 172 4XY 0.04025 0.05563 0.30707 0.10616 0.03699 173 4XZ 0.06905 -0.25636 0.02705 0.09392 0.02721 174 4YZ 0.11447 -0.13549 0.02836 -0.00159 0.15458 175 23 O 1S -0.01125 0.00707 -0.00321 -0.01883 -0.03732 176 2S -0.17647 0.13641 0.26782 -0.06191 -0.66348 177 2PX -0.02574 -0.01047 0.07099 0.01007 0.02152 178 2PY 0.02583 -0.04745 -0.07139 -0.03866 0.09459 179 2PZ -0.01669 -0.05454 -0.00826 0.02249 -0.04484 180 3S 0.54180 -0.45156 -0.31636 0.13996 2.10358 181 3PX 0.22252 -0.05884 -0.05651 -0.21359 0.11823 182 3PY -0.12219 0.22853 0.30308 -0.02519 -0.97928 183 3PZ 0.07220 0.23147 -0.00340 0.03113 0.17756 184 4XX 0.24909 0.14003 -0.00484 0.10052 -0.19180 185 4YY -0.07128 -0.04438 -0.20376 0.11524 0.46925 186 4ZZ -0.27727 -0.03595 0.16727 -0.28084 -0.44417 187 4XY -0.04026 0.05563 0.30710 0.10618 -0.03699 188 4XZ 0.06906 0.25636 -0.02699 -0.09393 0.02720 189 4YZ -0.11445 -0.13548 0.02838 -0.00160 -0.15457 166 167 168 169 170 V V V V V Eigenvalues -- 2.66170 2.66686 2.69710 2.69737 2.73108 1 1 C 1S 0.00878 -0.06417 -0.03888 -0.03583 -0.01854 2 2S 0.01680 -0.29644 -0.17021 -0.45957 -0.19494 3 2PX 0.02364 -0.04759 -0.13358 0.06067 -0.04839 4 2PY -0.00309 0.05603 -0.11248 0.08348 -0.13026 5 2PZ -0.00869 0.02412 0.07400 -0.01890 0.03664 6 3S -0.28329 3.64158 0.88403 2.48242 2.12594 7 3PX 0.15224 -1.58286 -0.45982 -0.94117 -1.04470 8 3PY 0.05171 1.17899 -0.16735 1.14709 0.72870 9 3PZ -0.01791 0.80727 0.26289 0.51359 0.60737 10 4XX -0.02557 0.23094 0.16961 0.06545 0.00863 11 4YY 0.04918 0.10258 -0.03586 0.19523 -0.19351 12 4ZZ -0.01830 -0.36308 -0.08217 -0.11468 0.16052 13 4XY 0.00456 0.03859 0.22397 -0.19237 -0.14332 14 4XZ 0.07785 -0.21655 -0.29553 -0.19342 -0.22299 15 4YZ -0.00353 0.17541 -0.13661 0.11741 -0.11183 16 2 C 1S 0.00876 0.06417 -0.03900 0.03571 0.01853 17 2S 0.01679 0.29641 -0.17164 0.45907 0.19495 18 2PX 0.02361 0.04759 -0.13340 -0.06108 0.04839 19 2PY 0.00307 0.05605 0.11221 0.08381 -0.13025 20 2PZ -0.00867 -0.02410 0.07396 0.01914 -0.03665 21 3S -0.28235 -3.64156 0.89192 -2.47973 -2.12593 22 3PX 0.15185 1.58282 -0.46285 0.93974 1.04468 23 3PY -0.05196 1.17916 0.16368 1.14771 0.72883 24 3PZ -0.01771 -0.80709 0.26453 -0.51263 -0.60727 25 4XX -0.02552 -0.23093 0.16984 -0.06494 -0.00862 26 4YY 0.04921 -0.10260 -0.03531 -0.19538 0.19353 27 4ZZ -0.01842 0.36311 -0.08252 0.11447 -0.16054 28 4XY -0.00460 0.03853 -0.22334 -0.19306 -0.14337 29 4XZ 0.07779 0.21653 -0.29617 0.19248 0.22297 30 4YZ 0.00350 0.17537 0.13624 0.11778 -0.11176 31 3 C 1S -0.00641 -0.04656 -0.00019 -0.00975 -0.06332 32 2S -0.07728 -0.73076 -0.06060 0.18369 -0.81539 33 2PX -0.10028 0.19078 -0.15424 0.03642 0.00346 34 2PY 0.01911 0.08292 0.01934 -0.07854 0.10650 35 2PZ -0.21276 -0.05381 0.11152 -0.07251 -0.10096 36 3S 0.34644 2.62783 -0.00367 0.56066 3.11967 37 3PX -0.25066 0.34710 -0.68087 0.20448 -0.05721 38 3PY -0.19397 -1.55945 0.03615 -0.16127 -1.75443 39 3PZ -0.83178 -0.24869 0.45763 0.05611 0.24448 40 4XX 0.37238 -0.03837 -0.36386 -0.05339 0.26745 41 4YY -0.02195 0.11992 -0.03816 -0.16250 0.00697 42 4ZZ -0.33340 0.10118 0.42168 0.10102 -0.09869 43 4XY 0.10407 -0.07049 0.36909 -0.23165 -0.09153 44 4XZ 0.36113 -0.31945 0.38048 0.06570 0.16458 45 4YZ 0.43997 0.15756 -0.18412 0.06494 -0.14619 46 4 C 1S -0.04396 0.00870 0.02834 0.00710 -0.02539 47 2S -0.17746 -0.15080 0.05619 -0.30169 -0.07350 48 2PX 0.04886 -0.01372 0.02684 -0.00745 -0.00602 49 2PY 0.08462 -0.01331 -0.05163 0.09866 -0.17802 50 2PZ -0.09755 0.12601 0.10985 0.04416 0.12658 51 3S 0.79133 -0.65893 -0.56253 0.25661 -0.40849 52 3PX -0.15837 0.12817 -0.13539 0.00531 -0.03702 53 3PY 0.09695 0.13280 -0.10949 0.00352 -0.40012 54 3PZ -0.55620 0.10320 0.29649 -0.20848 0.43760 55 4XX -0.26010 0.05950 0.19295 0.25673 -0.29869 56 4YY -0.12408 0.02989 0.05999 -0.35869 0.54389 57 4ZZ 0.36347 -0.00718 -0.22315 0.21387 -0.27681 58 4XY -0.02073 -0.02901 -0.03995 -0.01829 0.01759 59 4XZ 0.03707 -0.21852 0.07334 0.15210 0.10777 60 4YZ -0.22149 0.03736 0.16420 0.27324 -0.17536 61 5 C 1S -0.04395 -0.00872 0.02836 -0.00700 0.02539 62 2S -0.17739 0.15075 0.05528 0.30185 0.07349 63 2PX 0.04885 0.01373 0.02682 0.00752 0.00604 64 2PY -0.08460 -0.01332 0.05132 0.09883 -0.17800 65 2PZ -0.09753 -0.12603 0.11000 -0.04380 -0.12659 66 3S 0.79076 0.65914 -0.56184 -0.25837 0.40848 67 3PX -0.15829 -0.12824 -0.13536 -0.00571 0.03703 68 3PY -0.09706 0.13279 0.10942 0.00384 -0.40006 69 3PZ -0.55605 -0.10335 0.29589 0.20940 -0.43766 70 4XX -0.26010 -0.05956 0.19371 -0.25612 0.29869 71 4YY -0.12410 -0.02994 0.05896 0.35882 -0.54385 72 4ZZ 0.36349 0.00729 -0.22255 -0.21450 0.27678 73 4XY 0.02072 -0.02903 0.04001 -0.01818 0.01766 74 4XZ 0.03699 0.21854 0.07378 -0.15191 -0.10776 75 4YZ 0.22148 0.03742 -0.16497 0.27279 -0.17548 76 6 C 1S -0.00643 0.04656 -0.00022 0.00975 0.06332 77 2S -0.07758 0.73075 -0.06011 -0.18387 0.81538 78 2PX -0.10022 -0.19085 -0.15411 -0.03687 -0.00346 79 2PY -0.01913 0.08290 -0.01913 -0.07861 0.10649 80 2PZ -0.21276 0.05376 0.11129 0.07285 0.10097 81 3S 0.34732 -2.62773 -0.00173 -0.56066 -3.11961 82 3PX -0.25055 -0.34721 -0.68022 -0.20653 0.05724 83 3PY 0.19461 -1.55943 -0.03560 -0.16140 -1.75437 84 3PZ -0.83179 0.24826 0.45779 -0.05467 -0.24471 85 4XX 0.37239 0.03847 -0.36397 0.05227 -0.26745 86 4YY -0.02178 -0.11998 -0.03871 0.16235 -0.00695 87 4ZZ -0.33349 -0.10123 0.42202 -0.09969 0.09867 88 4XY -0.10409 -0.07062 -0.36844 -0.23275 -0.09153 89 4XZ 0.36100 0.31960 0.38061 -0.06463 -0.16456 90 4YZ -0.43994 0.15743 0.18387 0.06557 -0.14621 91 7 H 1S 0.03186 -0.07565 -0.00380 -0.11538 -0.00193 92 2S -0.02430 0.54144 0.09690 0.45461 0.36264 93 8 H 1S 0.03183 0.07565 -0.00415 0.11537 0.00193 94 2S -0.02418 -0.54144 0.09834 -0.45432 -0.36264 95 9 H 1S 0.01535 0.00148 0.00902 0.06339 0.05446 96 2S 0.06396 0.35710 -0.01476 -0.14769 0.42847 97 10 H 1S 0.04501 0.07225 -0.00571 -0.19319 0.07297 98 2S 0.15635 -0.03304 0.08107 0.08718 0.01965 99 11 H 1S 0.04506 -0.07223 -0.00628 0.19318 -0.07297 100 2S 0.15629 0.03310 0.08132 -0.08694 -0.01963 101 12 H 1S 0.01534 -0.00146 0.00921 -0.06337 -0.05446 102 2S 0.06410 -0.35708 -0.01517 0.14764 -0.42847 103 13 C 1S 0.01939 0.00000 0.02625 0.00004 0.00000 104 2S 0.07073 0.00000 -0.07985 -0.00012 -0.00001 105 2PX -0.07969 -0.00002 -0.12512 -0.00020 -0.00002 106 2PY -0.00004 0.13851 -0.00030 0.19003 0.35981 107 2PZ 0.08882 0.00001 0.10371 0.00016 0.00002 108 3S -0.85117 -0.00009 -0.79877 -0.00125 -0.00013 109 3PX -0.41341 -0.00007 -0.17996 -0.00028 -0.00004 110 3PY -0.00004 0.06689 -0.00036 0.23163 0.39220 111 3PZ 0.24895 0.00005 0.27000 0.00042 0.00003 112 4XX 0.08278 0.00000 0.10108 0.00015 0.00002 113 4YY 0.00834 0.00004 -0.10252 -0.00015 -0.00002 114 4ZZ -0.12021 -0.00004 0.06415 0.00010 0.00001 115 4XY 0.00000 -0.05870 -0.00025 0.17553 0.31023 116 4XZ 0.23541 0.00006 0.18685 0.00029 0.00003 117 4YZ 0.00006 -0.21628 0.00027 -0.16330 -0.31599 118 14 C 1S 0.05832 0.03172 0.03535 -0.03010 -0.02122 119 2S 0.17323 -0.02847 0.04930 -0.23399 -0.20351 120 2PX 0.00715 0.17910 0.05184 -0.00051 0.21204 121 2PY 0.13186 -0.03483 0.08509 0.13686 0.02069 122 2PZ -0.08099 -0.04009 -0.08218 -0.09706 -0.02666 123 3S -1.34597 0.10565 -0.66421 1.22119 1.47956 124 3PX -0.18608 0.21633 0.02314 -0.35025 0.36687 125 3PY 0.11329 0.13520 -0.00973 0.88684 0.48093 126 3PZ -0.59735 0.07402 -0.14797 0.72727 0.87164 127 4XX -0.33514 -0.01750 -0.33095 -0.13816 -0.15397 128 4YY 0.18023 -0.23760 0.11643 0.48073 0.07746 129 4ZZ 0.17986 0.30499 0.25483 -0.29665 0.09463 130 4XY 0.15524 -0.06332 0.05899 -0.33958 -0.23739 131 4XZ -0.17927 0.06175 -0.03128 -0.10302 0.19308 132 4YZ 0.18326 0.44216 0.00740 -0.01766 -0.05004 133 15 C 1S 0.05833 -0.03170 0.03527 0.03020 0.02123 134 2S 0.17324 0.02857 0.04862 0.23414 0.20355 135 2PX 0.00722 -0.17910 0.05187 0.00067 -0.21203 136 2PY -0.13184 -0.03489 -0.08549 0.13659 0.02066 137 2PZ -0.08100 0.04004 -0.08249 0.09682 0.02665 138 3S -1.34602 -0.10622 -0.66067 -1.22311 -1.47967 139 3PX -0.18592 -0.21640 0.02210 0.35035 -0.36684 140 3PY -0.11329 0.13519 0.00711 0.88695 0.48102 141 3PZ -0.59748 -0.07427 -0.14572 -0.72762 -0.87170 142 4XX -0.33514 0.01735 -0.33137 0.13719 0.15397 143 4YY 0.18015 0.23762 0.11783 -0.48041 -0.07746 144 4ZZ 0.17995 -0.30486 0.25398 0.29741 -0.09463 145 4XY -0.15524 -0.06341 -0.05794 -0.33974 -0.23736 146 4XZ -0.17929 -0.06181 -0.03163 0.10292 -0.19308 147 4YZ -0.18344 0.44215 -0.00740 -0.01775 -0.05006 148 16 H 1S 0.11201 0.00002 -0.00889 -0.00001 0.00001 149 2S -0.03449 -0.00002 0.02861 0.00004 0.00001 150 17 H 1S -0.10631 -0.21801 -0.05461 0.18667 0.03913 151 2S -0.08205 0.15527 0.08293 0.24279 0.23689 152 18 H 1S -0.10642 0.21797 -0.05405 -0.18683 -0.03914 153 2S -0.08203 -0.15531 0.08370 -0.24254 -0.23691 154 19 H 1S -0.06600 -0.00001 -0.02988 -0.00005 -0.00001 155 2S 0.02721 0.00000 0.10648 0.00017 0.00002 156 20 H 1S 0.00571 -0.05449 -0.05818 -0.07380 0.17484 157 2S -0.01204 0.14733 -0.05923 0.03163 -0.07689 158 21 H 1S 0.00573 0.05448 -0.05841 0.07361 -0.17484 159 2S -0.01201 -0.14733 -0.05912 -0.03180 0.07690 160 22 O 1S -0.02704 -0.01933 -0.02150 -0.01474 -0.03064 161 2S -0.40706 -0.21138 -0.26390 -0.02029 -0.28780 162 2PX -0.03507 -0.02539 0.01601 0.02409 0.00914 163 2PY -0.02455 -0.00610 -0.02997 0.01832 -0.00841 164 2PZ 0.01230 0.00986 0.01548 0.00329 0.01613 165 3S 1.39543 0.60643 0.94024 -0.03156 0.74311 166 3PX 0.31367 0.18453 0.03243 -0.21861 -0.12049 167 3PY 0.43336 0.12055 0.42552 0.02467 0.34843 168 3PZ -0.02345 -0.08303 -0.07618 0.03963 -0.01667 169 4XX -0.03721 0.22605 -0.09032 -0.02891 -0.03256 170 4YY 0.06763 -0.11398 0.06310 -0.01013 0.08037 171 4ZZ -0.17486 -0.21954 -0.05294 -0.01169 -0.15316 172 4XY 0.06695 -0.15737 0.04930 -0.15835 -0.13558 173 4XZ -0.11955 -0.17510 -0.25569 -0.18732 -0.31257 174 4YZ -0.03502 -0.00693 -0.00912 0.14765 0.16061 175 23 O 1S -0.02705 0.01932 -0.02154 0.01468 0.03063 176 2S -0.40717 0.21124 -0.26398 0.01948 0.28772 177 2PX -0.03508 0.02538 0.01608 -0.02405 -0.00914 178 2PY 0.02455 -0.00608 0.02991 0.01841 -0.00841 179 2PZ 0.01230 -0.00985 0.01550 -0.00325 -0.01614 180 3S 1.39579 -0.60594 0.94022 0.03443 -0.74283 181 3PX 0.31377 -0.18438 0.03182 0.21868 0.12046 182 3PY -0.43342 0.12037 -0.42559 0.02336 0.34831 183 3PZ -0.02345 0.08298 -0.07610 -0.03983 0.01670 184 4XX -0.03712 -0.22609 -0.09036 0.02864 0.03254 185 4YY 0.06760 0.11404 0.06304 0.01032 -0.08038 186 4ZZ -0.17496 0.21948 -0.05300 0.01155 0.15315 187 4XY -0.06688 -0.15747 -0.04879 -0.15849 -0.13556 188 4XZ -0.11961 0.17505 -0.25630 0.18655 0.31252 189 4YZ 0.03501 -0.00688 0.00867 0.14767 0.16059 171 172 173 174 175 V V V V V Eigenvalues -- 2.77434 2.78611 2.82347 2.87193 2.89512 1 1 C 1S 0.05883 -0.01354 0.00620 0.02215 -0.01559 2 2S -0.01550 -0.02631 0.06184 0.17746 0.06360 3 2PX -0.01826 -0.04007 0.00975 0.11577 0.03829 4 2PY -0.46442 -0.01056 0.00730 0.25851 0.42092 5 2PZ 0.00589 0.02694 0.00915 -0.07772 -0.00052 6 3S -2.19965 0.31163 -0.57188 -1.90100 2.51751 7 3PX 0.32416 -0.14554 0.38562 1.03124 -0.33558 8 3PY -1.24537 -0.07395 -0.18063 -0.37558 1.96328 9 3PZ -0.13696 0.04251 0.01921 -0.53898 0.17660 10 4XX 0.32932 0.07409 -0.02605 -0.24784 -0.42546 11 4YY -0.74314 -0.04139 0.00424 0.41071 0.69768 12 4ZZ 0.38050 -0.03929 0.01090 -0.06968 -0.15458 13 4XY 0.20439 0.03057 0.05010 0.37658 -0.22621 14 4XZ 0.14025 -0.07250 0.03895 0.25483 0.14920 15 4YZ -0.03194 -0.01165 0.08102 -0.18306 0.13231 16 2 C 1S -0.05884 -0.01352 -0.00620 -0.02215 0.01559 17 2S 0.01549 -0.02633 -0.06182 -0.17746 -0.06363 18 2PX 0.01826 -0.04008 -0.00975 -0.11578 -0.03831 19 2PY -0.46441 0.01072 0.00730 0.25849 0.42093 20 2PZ -0.00594 0.02694 -0.00916 0.07775 0.00058 21 3S 2.19979 0.31082 0.57184 1.90100 -2.51740 22 3PX -0.32418 -0.14546 -0.38559 -1.03122 0.33544 23 3PY -1.24537 0.07446 -0.18063 -0.37567 1.96330 24 3PZ 0.13682 0.04249 -0.01924 0.53892 -0.17632 25 4XX -0.32930 0.07424 0.02604 0.24782 0.42549 26 4YY 0.74314 -0.04166 -0.00425 -0.41065 -0.69773 27 4ZZ -0.38052 -0.03918 -0.01087 0.06963 0.15460 28 4XY 0.20436 -0.03070 0.05011 0.37664 -0.22615 29 4XZ -0.14025 -0.07245 -0.03895 -0.25478 -0.14924 30 4YZ -0.03177 0.01166 0.08102 -0.18314 0.13217 31 3 C 1S -0.02927 0.00100 0.01184 0.04206 -0.06246 32 2S 0.02330 0.11642 0.15014 1.01746 -0.94113 33 2PX -0.03710 -0.05391 0.08253 0.01035 -0.18293 34 2PY -0.03778 -0.01902 -0.00724 -0.11936 0.10928 35 2PZ 0.04417 -0.00199 0.20789 0.07075 -0.01888 36 3S 0.13234 -0.31630 -0.69711 -3.46268 3.65722 37 3PX 0.02967 -0.10303 0.47307 0.06177 -1.27007 38 3PY 0.03938 0.09614 0.30265 1.78557 -1.85298 39 3PZ 0.13949 0.10863 1.01402 0.01215 0.68551 40 4XX -0.13558 -0.04647 -0.37499 -0.06234 -0.00569 41 4YY -0.22474 -0.05433 0.00714 -0.34276 -0.05775 42 4ZZ 0.31485 0.04785 0.33291 0.07182 0.28952 43 4XY -0.00479 0.12597 -0.14501 0.19036 0.33639 44 4XZ 0.11284 0.09848 -0.31889 -0.00196 0.26485 45 4YZ 0.02345 -0.02777 -0.36927 -0.05637 -0.16751 46 4 C 1S 0.01589 0.00583 0.00789 -0.00368 0.01760 47 2S 0.06255 0.03482 0.03953 0.05104 -0.01530 48 2PX -0.00138 -0.01060 -0.00820 0.01932 -0.00301 49 2PY -0.05173 -0.01370 -0.15193 -0.00787 -0.08744 50 2PZ 0.06297 0.00198 0.10587 -0.11047 0.20782 51 3S -0.37635 -0.07446 -0.11105 1.05800 -1.57168 52 3PX -0.12190 0.05319 -0.14112 0.02847 0.03603 53 3PY -0.15690 0.00025 -0.66965 -0.06980 -0.27856 54 3PZ 0.16880 0.03037 0.58273 -0.29290 0.74120 55 4XX 0.05271 0.00311 0.06772 0.02660 0.07491 56 4YY 0.12974 0.01313 0.44957 -0.02946 0.22517 57 4ZZ -0.14932 -0.01073 -0.50163 -0.01725 -0.26343 58 4XY -0.02693 -0.01341 -0.00513 -0.05156 0.03641 59 4XZ 0.09911 -0.01790 0.01725 -0.12524 0.06367 60 4YZ 0.24233 0.02081 0.21983 0.13292 0.14048 61 5 C 1S -0.01589 0.00583 -0.00789 0.00368 -0.01759 62 2S -0.06252 0.03476 -0.03954 -0.05106 0.01534 63 2PX 0.00138 -0.01060 0.00820 -0.01932 0.00301 64 2PY -0.05171 0.01372 -0.15191 -0.00789 -0.08740 65 2PZ -0.06297 0.00201 -0.10589 0.11047 -0.20784 66 3S 0.37628 -0.07430 0.11105 -1.05798 1.57164 67 3PX 0.12193 0.05306 0.14116 -0.02848 -0.03600 68 3PY -0.15687 -0.00014 -0.66957 -0.06984 -0.27847 69 3PZ -0.16879 0.03032 -0.58282 0.29288 -0.74120 70 4XX -0.05270 0.00315 -0.06772 -0.02659 -0.07491 71 4YY -0.12979 0.01318 -0.44962 0.02943 -0.22519 72 4ZZ 0.14935 -0.01079 0.50168 0.01728 0.26346 73 4XY -0.02691 0.01342 -0.00510 -0.05158 0.03644 74 4XZ -0.09913 -0.01789 -0.01725 0.12523 -0.06369 75 4YZ 0.24227 -0.02092 0.21970 0.13293 0.14041 76 6 C 1S 0.02927 0.00099 -0.01184 -0.04206 0.06246 77 2S -0.02324 0.11651 -0.15015 -1.01745 0.94115 78 2PX 0.03709 -0.05390 -0.08253 -0.01035 0.18292 79 2PY -0.03776 0.01904 -0.00722 -0.11935 0.10930 80 2PZ -0.04417 -0.00197 -0.20789 -0.07077 0.01890 81 3S -0.13251 -0.31656 0.69717 3.46266 -3.65730 82 3PX -0.02969 -0.10286 -0.47310 -0.06184 1.27010 83 3PY 0.03935 -0.09630 0.30279 1.78561 -1.85294 84 3PZ -0.13940 0.10862 -1.01397 -0.01191 -0.68573 85 4XX 0.13553 -0.04654 0.37502 0.06233 0.00565 86 4YY 0.22471 -0.05443 -0.00708 0.34278 0.05781 87 4ZZ -0.31480 0.04798 -0.33301 -0.07183 -0.28955 88 4XY -0.00483 -0.12598 -0.14503 0.19034 0.33640 89 4XZ -0.11283 0.09844 0.31887 0.00200 -0.26479 90 4YZ 0.02355 0.02774 -0.36921 -0.05631 -0.16746 91 7 H 1S 0.13545 -0.02779 -0.00033 0.21420 0.01002 92 2S -0.26511 0.01306 -0.10211 -0.35513 0.35651 93 8 H 1S -0.13546 -0.02772 0.00033 -0.21420 -0.01002 94 2S 0.26512 0.01295 0.10211 0.35512 -0.35648 95 9 H 1S 0.08320 0.04149 -0.00064 0.11949 0.04778 96 2S -0.00181 -0.04988 -0.03872 -0.43827 0.30873 97 10 H 1S -0.02028 0.01149 0.00097 -0.00274 0.00510 98 2S 0.09731 -0.03046 -0.01224 -0.07892 0.11756 99 11 H 1S 0.02029 0.01148 -0.00097 0.00273 -0.00509 100 2S -0.09733 -0.03041 0.01224 0.07893 -0.11757 101 12 H 1S -0.08318 0.04152 0.00064 -0.11948 -0.04779 102 2S 0.00179 -0.04991 0.03873 0.43829 -0.30876 103 13 C 1S -0.00002 -0.07650 0.00000 0.00000 0.00000 104 2S 0.00004 0.19459 0.00000 0.00002 -0.00003 105 2PX 0.00005 0.25635 0.00001 0.00000 -0.00001 106 2PY -0.14776 0.00003 0.05941 0.54068 -0.33362 107 2PZ -0.00006 -0.26502 -0.00001 0.00000 0.00001 108 3S 0.00038 1.90049 0.00011 -0.00003 -0.00007 109 3PX 0.00007 0.28443 0.00002 -0.00005 0.00003 110 3PY -0.23472 0.00005 0.11445 0.46381 -0.22811 111 3PZ -0.00005 -0.25066 0.00000 -0.00001 0.00003 112 4XX -0.00009 -0.49460 -0.00003 -0.00003 0.00004 113 4YY 0.00014 0.83619 0.00004 0.00003 -0.00005 114 4ZZ -0.00008 -0.46486 -0.00001 -0.00001 0.00001 115 4XY -0.23071 0.00001 0.11488 0.44380 -0.30929 116 4XZ -0.00002 -0.05439 0.00000 0.00002 0.00000 117 4YZ 0.09912 0.00000 -0.04952 -0.39379 0.17703 118 14 C 1S -0.00547 -0.01317 0.01612 0.06768 -0.08442 119 2S -0.01945 -0.02291 0.10079 0.58157 -0.82102 120 2PX 0.04796 -0.15037 -0.17179 -0.01159 0.06241 121 2PY -0.02271 -0.08610 0.08677 -0.10098 -0.00088 122 2PZ 0.02324 0.02216 -0.02628 0.02418 0.00572 123 3S 0.16340 0.39489 -0.68295 -3.74823 4.76774 124 3PX 0.02841 -0.16603 -0.72299 -0.08728 0.21827 125 3PY 0.12018 -0.07390 0.46621 -1.05646 1.14964 126 3PZ -0.25582 0.13099 -0.50858 -1.30148 1.99048 127 4XX 0.22836 0.04890 -0.24236 0.04170 0.20502 128 4YY -0.18024 0.05096 0.33874 -0.23221 -0.03612 129 4ZZ -0.10640 -0.10164 -0.06804 0.11415 -0.01135 130 4XY -0.30691 0.22741 0.25938 -0.14111 -0.20973 131 4XZ 0.04050 -0.12400 -0.37656 0.06756 0.12739 132 4YZ 0.11508 -0.07071 0.08962 -0.08697 0.08131 133 15 C 1S 0.00547 -0.01317 -0.01612 -0.06768 0.08441 134 2S 0.01941 -0.02292 -0.10079 -0.58157 0.82104 135 2PX -0.04802 -0.15035 0.17182 0.01158 -0.06246 136 2PY -0.02267 0.08610 0.08676 -0.10098 -0.00087 137 2PZ -0.02323 0.02215 0.02629 -0.02418 -0.00570 138 3S -0.16317 0.39473 0.68284 3.74828 -4.76757 139 3PX -0.02847 -0.16609 0.72301 0.08724 -0.21831 140 3PY 0.12019 0.07378 0.46616 -1.05655 1.14983 141 3PZ 0.25591 0.13075 0.50859 1.30139 -1.99032 142 4XX -0.22831 0.04899 0.24231 -0.04169 -0.20497 143 4YY 0.18023 0.05091 -0.33872 0.23222 0.03607 144 4ZZ 0.10637 -0.10168 0.06808 -0.11417 0.01133 145 4XY -0.30701 -0.22733 0.25936 -0.14113 -0.20974 146 4XZ -0.04058 -0.12399 0.37662 -0.06758 -0.12749 147 4YZ 0.11511 0.07058 0.08958 -0.08694 0.08133 148 16 H 1S 0.00001 0.05616 -0.00001 0.00000 0.00000 149 2S -0.00005 -0.25856 -0.00002 0.00001 -0.00001 150 17 H 1S -0.02995 0.01604 -0.02138 0.03454 -0.02100 151 2S -0.11089 -0.03114 -0.06926 -0.22578 0.36447 152 18 H 1S 0.02996 0.01600 0.02138 -0.03455 0.02101 153 2S 0.11088 -0.03118 0.06925 0.22576 -0.36447 154 19 H 1S 0.00001 0.05360 0.00001 0.00000 0.00000 155 2S -0.00005 -0.23670 -0.00001 -0.00002 0.00003 156 20 H 1S -0.01669 -0.01282 -0.04104 -0.12120 0.07947 157 2S 0.03386 0.04433 -0.00636 -0.02495 0.03500 158 21 H 1S 0.01668 -0.01287 0.04104 0.12119 -0.07947 159 2S -0.03385 0.04433 0.00636 0.02495 -0.03499 160 22 O 1S 0.00399 0.05225 0.00051 -0.02757 0.01091 161 2S 0.09160 0.50623 -0.00987 -0.52176 0.43660 162 2PX -0.01819 -0.02674 -0.01016 -0.00849 -0.00016 163 2PY 0.02969 -0.03068 -0.00553 0.00220 0.04030 164 2PZ -0.00433 0.01084 0.00306 -0.01934 0.01380 165 3S -0.22279 -1.82017 0.03206 1.80119 -1.59516 166 3PX 0.21174 0.10476 -0.08457 0.20167 -0.32755 167 3PY -0.28325 -0.53468 0.03701 0.59011 -0.58176 168 3PZ -0.07015 -0.22007 0.13393 0.21810 -0.12558 169 4XX 0.25346 -0.12678 -0.15261 -0.02681 0.08807 170 4YY -0.23335 0.24316 0.11440 0.19436 -0.22189 171 4ZZ -0.03316 0.11993 0.03208 -0.19289 0.07451 172 4XY -0.05397 0.37902 -0.04494 -0.24131 -0.01871 173 4XZ 0.05177 0.47281 0.04781 -0.11655 0.03406 174 4YZ -0.00216 -0.35228 0.01118 0.27787 -0.11832 175 23 O 1S -0.00397 0.05225 -0.00051 0.02757 -0.01091 176 2S -0.09139 0.50622 0.00986 0.52177 -0.43655 177 2PX 0.01818 -0.02676 0.01015 0.00849 0.00016 178 2PY 0.02970 0.03067 -0.00552 0.00220 0.04030 179 2PZ 0.00433 0.01083 -0.00305 0.01934 -0.01380 180 3S 0.22203 -1.82015 -0.03207 -1.80121 1.59503 181 3PX -0.21170 0.10487 0.08468 -0.20171 0.32740 182 3PY -0.28303 0.53476 0.03706 0.59011 -0.58178 183 3PZ 0.07005 -0.22009 -0.13400 -0.21809 0.12566 184 4XX -0.25351 -0.12665 0.15267 0.02680 -0.08814 185 4YY 0.23342 0.24304 -0.11441 -0.19436 0.22193 186 4ZZ 0.03323 0.11990 -0.03211 0.19291 -0.07451 187 4XY -0.05414 -0.37903 -0.04498 -0.24131 -0.01864 188 4XZ -0.05161 0.47280 -0.04779 0.11654 -0.03405 189 4YZ -0.00204 0.35230 0.01122 0.27788 -0.11837 176 177 178 179 180 V V V V V Eigenvalues -- 2.91320 2.99827 3.15187 3.99704 4.17099 1 1 C 1S 0.02356 0.04343 0.05412 -0.05769 -0.10955 2 2S 0.13292 0.16623 0.18586 0.56750 0.81795 3 2PX 0.04386 0.01561 0.10143 -0.00121 -0.01154 4 2PY 0.04049 -0.05450 0.05729 0.03841 0.03998 5 2PZ -0.02478 -0.02488 -0.08235 -0.01486 0.00876 6 3S -0.57754 -2.56586 -3.83150 -0.19350 0.04508 7 3PX 0.34509 1.25658 1.80908 0.22879 0.12896 8 3PY 0.00487 -0.83428 -1.28433 -0.01307 -0.06206 9 3PZ -0.08477 -0.68510 -0.73592 -0.04040 -0.07284 10 4XX -0.12528 0.04316 -0.09281 -0.31821 -0.42561 11 4YY 0.03496 -0.13795 0.09456 -0.25365 -0.42809 12 4ZZ 0.09304 0.08568 0.09969 -0.22694 -0.44467 13 4XY -0.03683 -0.59350 -0.21581 0.00093 0.04245 14 4XZ 0.05323 0.16887 0.14918 0.01468 -0.00144 15 4YZ -0.00119 0.32234 0.08975 -0.00215 -0.02657 16 2 C 1S 0.02356 -0.04343 -0.05412 -0.05769 -0.10954 17 2S 0.13290 -0.16622 -0.18585 0.56752 0.81781 18 2PX 0.04385 -0.01560 -0.10144 -0.00120 -0.01154 19 2PY -0.04042 -0.05451 0.05727 -0.03840 -0.04000 20 2PZ -0.02478 0.02487 0.08236 -0.01487 0.00876 21 3S -0.57781 2.56582 3.83151 -0.19366 0.04555 22 3PX 0.34510 -1.25653 -1.80904 0.22889 0.12871 23 3PY -0.00460 -0.83441 -1.28447 0.01309 0.06186 24 3PZ -0.08477 0.68498 0.73572 -0.04044 -0.07274 25 4XX -0.12521 -0.04313 0.09283 -0.31821 -0.42554 26 4YY 0.03486 0.13785 -0.09460 -0.25364 -0.42803 27 4ZZ 0.09306 -0.08560 -0.09969 -0.22693 -0.44462 28 4XY 0.03678 -0.59349 -0.21578 -0.00093 -0.04245 29 4XZ 0.05321 -0.16895 -0.14920 0.01469 -0.00146 30 4YZ 0.00119 0.32237 0.08974 0.00214 0.02657 31 3 C 1S -0.00803 0.06245 0.09561 -0.02607 -0.16801 32 2S -0.15045 0.43294 1.35988 0.05391 0.84560 33 2PX 0.04007 -0.14104 0.00493 -0.03434 -0.00030 34 2PY 0.03534 0.00511 -0.12818 0.01463 0.01371 35 2PZ 0.02461 0.14568 0.17634 -0.02831 0.01752 36 3S 0.69225 -2.91164 -5.83338 0.44596 0.66664 37 3PX 0.12393 -0.00692 0.64242 0.09743 0.01564 38 3PY -0.35182 1.25277 2.84368 -0.24077 -0.19919 39 3PZ -0.15156 -0.04228 0.06335 -0.08574 -0.05698 40 4XX -0.02349 -0.39126 -0.36419 -0.02450 -0.53663 41 4YY 0.00641 0.28331 0.02203 -0.06989 -0.68888 42 4ZZ 0.05678 0.06629 -0.08231 -0.06732 -0.47917 43 4XY -0.13054 0.09221 0.02646 -0.02062 0.00372 44 4XZ -0.14255 0.24839 0.08574 0.01793 0.00629 45 4YZ 0.03462 0.01227 -0.11564 0.03712 -0.01576 46 4 C 1S -0.00828 0.00093 -0.01033 0.04037 -0.23598 47 2S 0.00770 0.06154 0.20149 -0.31436 1.41785 48 2PX -0.02683 0.01271 0.00447 0.00829 0.00114 49 2PY -0.01793 0.02129 0.01723 0.03406 -0.02826 50 2PZ 0.02282 -0.08433 -0.19562 0.00128 0.01343 51 3S 0.01841 0.70511 1.54750 -0.14744 0.70198 52 3PX 0.04146 -0.06426 0.14389 -0.10410 -0.00778 53 3PY 0.04975 0.02699 -0.08017 -0.04494 0.08603 54 3PZ 0.04076 -0.17407 -0.42945 0.00284 0.09954 55 4XX 0.01587 0.00478 -0.08414 0.17952 -0.94012 56 4YY -0.03915 -0.00949 -0.01145 0.16032 -0.80891 57 4ZZ -0.03573 -0.00504 -0.02109 0.16636 -0.90892 58 4XY 0.02681 -0.04913 -0.06695 0.00250 -0.00245 59 4XZ 0.05606 0.01621 -0.06586 0.03075 -0.00917 60 4YZ 0.00858 -0.05335 -0.04213 -0.01031 -0.04345 61 5 C 1S -0.00828 -0.00093 0.01033 0.04036 -0.23598 62 2S 0.00772 -0.06157 -0.20152 -0.31420 1.41787 63 2PX -0.02683 -0.01270 -0.00447 0.00828 0.00113 64 2PY 0.01792 0.02127 0.01719 -0.03406 0.02826 65 2PZ 0.02281 0.08434 0.19562 0.00126 0.01345 66 3S 0.01853 -0.70507 -1.54748 -0.14759 0.70174 67 3PX 0.04147 0.06423 -0.14392 -0.10397 -0.00774 68 3PY -0.04973 0.02697 -0.08022 0.04487 -0.08606 69 3PZ 0.04071 0.17406 0.42942 0.00295 0.09963 70 4XX 0.01587 -0.00477 0.08415 0.17947 -0.94013 71 4YY -0.03916 0.00950 0.01146 0.16025 -0.80893 72 4ZZ -0.03573 0.00503 0.02109 0.16631 -0.90893 73 4XY -0.02681 -0.04913 -0.06696 -0.00250 0.00244 74 4XZ 0.05607 -0.01621 0.06588 0.03075 -0.00916 75 4YZ -0.00858 -0.05335 -0.04212 0.01031 0.04346 76 6 C 1S -0.00802 -0.06245 -0.09561 -0.02607 -0.16803 77 2S -0.15035 -0.43295 -1.35986 0.05393 0.84547 78 2PX 0.04010 0.14104 -0.00493 -0.03433 -0.00031 79 2PY -0.03532 0.00513 -0.12816 -0.01462 -0.01372 80 2PZ 0.02461 -0.14569 -0.17636 -0.02830 0.01750 81 3S 0.69192 2.91166 5.83327 0.44588 0.66727 82 3PX 0.12410 0.00688 -0.64249 0.09735 0.01556 83 3PY 0.35167 1.25281 2.84373 0.24071 0.19954 84 3PZ -0.15153 0.04242 -0.06294 -0.08565 -0.05692 85 4XX -0.02353 0.39125 0.36417 -0.02452 -0.53659 86 4YY 0.00644 -0.28331 -0.02200 -0.06989 -0.68888 87 4ZZ 0.05677 -0.06629 0.08229 -0.06732 -0.47916 88 4XY 0.13062 0.09227 0.02647 0.02062 -0.00371 89 4XZ -0.14260 -0.24839 -0.08573 0.01793 0.00629 90 4YZ -0.03464 0.01222 -0.11566 -0.03711 0.01572 91 7 H 1S 0.02636 -0.30526 -0.12977 0.04823 0.06059 92 2S -0.07341 -0.28939 -0.48715 -0.11459 -0.13871 93 8 H 1S 0.02636 0.30526 0.12977 0.04823 0.06060 94 2S -0.07345 0.28938 0.48714 -0.11461 -0.13862 95 9 H 1S 0.01192 -0.10849 -0.04955 0.01230 0.11117 96 2S 0.10805 -0.10126 -0.56617 0.08378 -0.10484 97 10 H 1S -0.04697 0.00126 -0.00455 -0.01137 0.09398 98 2S -0.02714 -0.04155 -0.18530 0.08725 -0.24482 99 11 H 1S -0.04698 -0.00126 0.00455 -0.01137 0.09398 100 2S -0.02715 0.04156 0.18532 0.08718 -0.24483 101 12 H 1S 0.01191 0.10849 0.04956 0.01229 0.11117 102 2S 0.10802 0.10128 0.56620 0.08375 -0.10476 103 13 C 1S -0.06342 0.00000 0.00000 -0.12761 0.01731 104 2S 0.04378 0.00002 0.00003 1.10649 -0.00133 105 2PX 0.20852 -0.00001 0.00000 -0.13391 0.01881 106 2PY -0.00001 0.38290 -0.13144 0.00000 0.00001 107 2PZ -0.22386 0.00001 0.00001 0.09629 0.00412 108 3S 1.81740 -0.00007 -0.00010 -1.93538 -0.07233 109 3PX 0.41546 -0.00005 -0.00005 -0.60018 -0.08836 110 3PY -0.00001 0.43875 -0.66454 -0.00004 0.00003 111 3PZ -0.37128 0.00000 0.00000 0.61974 -0.06217 112 4XX -0.17605 -0.00001 0.00000 -0.61214 0.04485 113 4YY 0.28783 0.00000 -0.00001 -0.46340 0.00824 114 4ZZ -0.09336 0.00001 0.00000 -0.60201 0.04990 115 4XY -0.00003 0.32760 -0.17200 0.00000 0.00000 116 4XZ -0.20757 0.00001 0.00000 0.05088 0.03028 117 4YZ 0.00002 -0.29363 0.20430 0.00000 0.00001 118 14 C 1S 0.05445 0.02723 0.13247 -0.05638 -0.14223 119 2S -0.09087 0.54602 0.96570 0.56054 0.89765 120 2PX 0.36270 -0.13078 0.27738 0.04864 0.03268 121 2PY 0.11321 -0.11401 0.13232 0.06378 0.02437 122 2PZ -0.13150 0.11773 -0.09166 -0.03031 -0.00781 123 3S -1.35328 -2.27454 -7.12626 -0.89897 0.30302 124 3PX 0.63315 -0.30573 0.47558 0.44259 -0.11752 125 3PY 0.23043 -0.99002 -1.09549 0.07442 -0.04594 126 3PZ -0.45887 -1.23555 -3.06169 -0.31171 -0.08689 127 4XX -0.32986 0.26624 -0.55791 -0.30619 -0.59036 128 4YY 0.22212 -0.37698 0.25323 -0.19854 -0.49110 129 4ZZ 0.17252 -0.06666 0.07122 -0.23514 -0.58508 130 4XY -0.25194 0.10199 -0.16676 0.04858 -0.05390 131 4XZ 0.46307 -0.06506 0.30381 0.04502 0.03255 132 4YZ 0.09938 0.01802 0.08130 -0.01968 -0.02234 133 15 C 1S 0.05446 -0.02723 -0.13247 -0.05638 -0.14221 134 2S -0.09082 -0.54603 -0.96572 0.56062 0.89737 135 2PX 0.36267 0.13079 -0.27741 0.04866 0.03266 136 2PY -0.11320 -0.11401 0.13232 -0.06377 -0.02438 137 2PZ -0.13149 -0.11773 0.09167 -0.03030 -0.00780 138 3S -1.35366 2.27450 7.12642 -0.89925 0.30389 139 3PX 0.63311 0.30573 -0.47571 0.44272 -0.11771 140 3PY -0.23032 -0.99013 -1.09571 -0.07430 0.04577 141 3PZ -0.45903 1.23546 3.06161 -0.31185 -0.08651 142 4XX -0.32993 -0.26626 0.55797 -0.30622 -0.59024 143 4YY 0.22215 0.37699 -0.25325 -0.19858 -0.49098 144 4ZZ 0.17255 0.06668 -0.07125 -0.23517 -0.58497 145 4XY 0.25184 0.10198 -0.16675 -0.04859 0.05390 146 4XZ 0.46300 0.06506 -0.30381 0.04502 0.03255 147 4YZ -0.09936 0.01804 0.08127 0.01968 0.02234 148 16 H 1S -0.08933 0.00000 0.00001 0.23508 -0.00727 149 2S -0.07149 0.00002 0.00001 -0.09942 0.11166 150 17 H 1S -0.03264 -0.05189 -0.02795 0.06796 0.06709 151 2S 0.02887 -0.37876 -0.46131 -0.02428 -0.18264 152 18 H 1S -0.03264 0.05188 0.02795 0.06796 0.06706 153 2S 0.02884 0.37876 0.46130 -0.02434 -0.18255 154 19 H 1S -0.01229 0.00000 0.00000 0.22523 -0.02342 155 2S -0.08420 -0.00001 -0.00002 0.00308 -0.02795 156 20 H 1S 0.02464 -0.05126 -0.08156 -0.00293 0.08633 157 2S -0.00952 -0.09085 0.01249 -0.01116 -0.24261 158 21 H 1S 0.02464 0.05125 0.08155 -0.00290 0.08635 159 2S -0.00950 0.09083 -0.01249 -0.01118 -0.24261 160 22 O 1S -0.01300 -0.00947 0.01383 -0.37136 0.03877 161 2S -0.20696 -0.19857 -0.70948 -0.40071 0.00124 162 2PX -0.07010 0.00062 -0.04037 -0.05690 0.03462 163 2PY 0.05361 0.00039 0.02278 -0.11415 0.02374 164 2PZ 0.03150 -0.03394 -0.00027 0.00229 -0.01314 165 3S 0.61230 0.82298 2.29692 4.56151 -0.37886 166 3PX 1.25485 -0.15703 1.75404 0.29599 0.01179 167 3PY -0.32805 0.36966 0.20612 0.89981 -0.02227 168 3PZ -0.66004 0.42484 -0.56518 0.02114 0.01249 169 4XX 0.52294 -0.09961 0.65460 -1.10763 0.19125 170 4YY -0.42173 0.22477 -0.18244 -1.12318 0.12713 171 4ZZ -0.09231 -0.13380 -0.03634 -1.27122 0.14440 172 4XY 0.53211 -0.24985 0.39299 -0.03173 0.04479 173 4XZ -0.27265 0.14952 -0.21152 -0.10872 -0.05766 174 4YZ -0.32376 0.24884 -0.19765 0.09559 -0.00712 175 23 O 1S -0.01300 0.00947 -0.01383 -0.37139 0.03884 176 2S -0.20697 0.19854 0.70949 -0.40076 0.00136 177 2PX -0.07009 -0.00062 0.04037 -0.05691 0.03464 178 2PY -0.05361 0.00039 0.02278 0.11416 -0.02377 179 2PZ 0.03150 0.03394 0.00028 0.00230 -0.01314 180 3S 0.61238 -0.82284 -2.29693 4.56197 -0.37988 181 3PX 1.25482 0.15705 -1.75414 0.29612 0.01157 182 3PY 0.32807 0.36965 0.20603 -0.89985 0.02242 183 3PZ -0.65997 -0.42483 0.56516 0.02112 0.01254 184 4XX 0.52296 0.09965 -0.65468 -1.10771 0.19145 185 4YY -0.42173 -0.22482 0.18249 -1.12328 0.12735 186 4ZZ -0.09232 0.13379 0.03636 -1.27135 0.14465 187 4XY -0.53205 -0.24983 0.39298 0.03172 -0.04475 188 4XZ -0.27264 -0.14956 0.21151 -0.10872 -0.05763 189 4YZ 0.32372 0.24881 -0.19763 -0.09559 0.00711 181 182 183 184 185 V V V V V Eigenvalues -- 4.18442 4.26433 4.28140 4.41663 4.42825 1 1 C 1S -0.04228 0.25814 -0.18596 0.06854 0.27277 2 2S 0.67773 -1.46591 1.05528 -0.32360 -1.37605 3 2PX 0.02545 -0.06891 0.06373 -0.02261 -0.09328 4 2PY -0.07489 -0.04245 0.04717 0.00000 0.22336 5 2PZ -0.03480 0.03038 -0.03121 0.00881 0.04326 6 3S -2.24674 -0.81253 0.73054 -0.29655 -1.59207 7 3PX 1.23851 0.21258 -0.16526 0.12458 0.11091 8 3PY -0.97463 -0.08054 -0.04331 -0.03423 -0.53463 9 3PZ -0.47037 -0.10841 0.03757 -0.06776 0.00156 10 4XX -0.34138 0.99972 -0.70383 0.26461 0.99121 11 4YY -0.36328 0.91067 -0.65639 0.22699 1.24240 12 4ZZ -0.23234 0.96840 -0.74177 0.22672 1.00837 13 4XY -0.01445 -0.01388 -0.01687 -0.02093 -0.01510 14 4XZ 0.05896 -0.00079 0.04826 0.03347 -0.00626 15 4YZ 0.01995 -0.00030 -0.00347 -0.01062 0.01959 16 2 C 1S 0.04234 0.25811 -0.18597 0.06865 -0.27275 17 2S -0.67807 -1.46565 1.05539 -0.32419 1.37597 18 2PX -0.02545 -0.06891 0.06374 -0.02265 0.09327 19 2PY -0.07488 0.04248 -0.04715 -0.00010 0.22337 20 2PZ 0.03479 0.03038 -0.03122 0.00882 -0.04323 21 3S 2.24664 -0.81287 0.73042 -0.29695 1.59196 22 3PX -1.23847 0.21283 -0.16517 0.12453 -0.11084 23 3PY -0.97472 0.08071 0.04336 0.03433 -0.53462 24 3PZ 0.47022 -0.10849 0.03753 -0.06768 -0.00166 25 4XX 0.34159 0.99957 -0.70390 0.26502 -0.99113 26 4YY 0.36347 0.91050 -0.65646 0.22750 -1.24234 27 4ZZ 0.23254 0.96828 -0.74182 0.22715 -1.00831 28 4XY -0.01444 0.01388 0.01687 0.02094 -0.01508 29 4XZ -0.05895 -0.00078 0.04827 0.03347 0.00627 30 4YZ 0.01997 0.00029 0.00349 0.01060 0.01956 31 3 C 1S 0.07200 0.00010 0.07211 0.02312 -0.14194 32 2S 0.59010 0.01250 -0.54781 -0.08877 0.11343 33 2PX 0.05131 -0.03263 0.05402 -0.00765 0.03033 34 2PY -0.04522 0.01579 -0.00990 0.01344 0.08829 35 2PZ 0.07163 0.02822 0.00989 0.02861 0.00854 36 3S -3.23386 0.08682 -0.17986 -0.08279 1.17160 37 3PX 0.34340 0.00761 -0.20102 -0.00607 0.07085 38 3PY 1.72798 -0.10797 -0.12287 -0.10192 -0.72661 39 3PZ -0.15169 0.00245 0.07187 -0.22063 -0.09490 40 4XX -0.13753 -0.08275 0.32207 0.02160 -0.33743 41 4YY 0.01982 0.00193 0.31354 0.08984 -0.35505 42 4ZZ -0.00237 0.03095 0.34287 0.12068 -0.32016 43 4XY -0.00981 0.04928 -0.05066 -0.02135 -0.05703 44 4XZ 0.00487 0.03706 -0.09280 -0.02021 -0.05373 45 4YZ -0.02308 -0.05343 -0.03509 -0.05131 0.01243 46 4 C 1S 0.02901 -0.14254 -0.08155 -0.19676 -0.16035 47 2S -0.35667 0.67421 0.51210 0.82399 1.04510 48 2PX 0.06020 -0.02773 0.02424 0.03158 0.03806 49 2PY -0.00532 0.00966 -0.01823 0.02933 0.05380 50 2PZ -0.06296 0.04693 0.03488 0.06807 0.04577 51 3S 1.17571 0.58211 0.25531 1.11883 0.31761 52 3PX -0.24520 0.11746 -0.12593 -0.16230 -0.32987 53 3PY -0.23004 -0.02412 0.01822 0.03168 0.11653 54 3PZ -0.61515 -0.09604 0.04929 -0.22234 0.23919 55 4XX 0.12051 -0.52843 -0.32034 -0.71659 -0.66559 56 4YY 0.19594 -0.46511 -0.28476 -0.62402 -0.72758 57 4ZZ 0.20912 -0.52604 -0.38490 -0.70742 -0.63291 58 4XY -0.01213 0.00895 0.00848 -0.00887 0.01095 59 4XZ -0.06609 -0.01762 0.04219 0.02069 -0.01886 60 4YZ 0.01432 0.00961 0.02471 0.00166 -0.04471 61 5 C 1S -0.02900 -0.14252 -0.08155 -0.19691 0.16025 62 2S 0.35656 0.67407 0.51206 0.82492 -1.04471 63 2PX -0.06021 -0.02772 0.02424 0.03158 -0.03804 64 2PY -0.00534 -0.00966 0.01823 -0.02938 0.05379 65 2PZ 0.06297 0.04692 0.03487 0.06810 -0.04573 66 3S -1.17577 0.58231 0.25538 1.11926 -0.31703 67 3PX 0.24523 0.11743 -0.12597 -0.16231 0.32975 68 3PY -0.23007 0.02418 -0.01823 -0.03171 0.11655 69 3PZ 0.61513 -0.09618 0.04925 -0.22214 -0.23928 70 4XX -0.12043 -0.52836 -0.32032 -0.71717 0.66524 71 4YY -0.19588 -0.46502 -0.28473 -0.62468 0.72729 72 4ZZ -0.20907 -0.52595 -0.38488 -0.70800 0.63255 73 4XY -0.01214 -0.00895 -0.00849 0.00885 0.01095 74 4XZ 0.06609 -0.01764 0.04218 0.02068 0.01888 75 4YZ 0.01431 -0.00961 -0.02470 -0.00163 -0.04470 76 6 C 1S -0.07196 0.00012 0.07212 0.02303 0.14195 77 2S -0.59036 0.01259 -0.54775 -0.08874 -0.11350 78 2PX -0.05132 -0.03262 0.05402 -0.00763 -0.03034 79 2PY -0.04521 -0.01578 0.00991 -0.01350 0.08828 80 2PZ -0.07163 0.02823 0.00990 0.02861 -0.00851 81 3S 3.23379 0.08612 -0.18012 -0.08192 -1.17164 82 3PX -0.34349 0.00765 -0.20099 -0.00613 -0.07081 83 3PY 1.72803 0.10760 0.12272 0.10247 -0.72655 84 3PZ 0.15197 0.00243 0.07189 -0.22066 0.09469 85 4XX 0.13767 -0.08274 0.32205 0.02139 0.33746 86 4YY -0.01963 0.00195 0.31353 0.08963 0.35510 87 4ZZ 0.00251 0.03099 0.34287 0.12054 0.32024 88 4XY -0.00982 -0.04930 0.05067 0.02137 -0.05703 89 4XZ -0.00487 0.03706 -0.09279 -0.02023 0.05371 90 4YZ -0.02308 0.05343 0.03508 0.05131 0.01246 91 7 H 1S -0.02213 -0.13572 0.07512 -0.03465 -0.11734 92 2S -0.46716 0.12091 -0.12217 -0.00199 0.13980 93 8 H 1S 0.02210 -0.13571 0.07512 -0.03469 0.11733 94 2S 0.46719 0.12080 -0.12222 -0.00189 -0.13981 95 9 H 1S -0.03692 0.00118 -0.02165 0.00406 0.06176 96 2S -0.36807 0.04437 0.12080 0.08771 0.13849 97 10 H 1S 0.00680 0.02026 0.03295 0.04177 0.11459 98 2S 0.13852 -0.14896 -0.02885 -0.07568 -0.12284 99 11 H 1S -0.00682 0.02025 0.03296 0.04182 -0.11457 100 2S -0.13851 -0.14893 -0.02883 -0.07586 0.12282 101 12 H 1S 0.03690 0.00117 -0.02165 0.00409 -0.06176 102 2S 0.36815 0.04430 0.12077 0.08781 -0.13843 103 13 C 1S -0.00003 -0.28053 -0.26165 0.27056 0.00009 104 2S 0.00023 1.66897 1.37338 -1.48919 -0.00048 105 2PX -0.00002 -0.09053 -0.08091 0.04282 0.00002 106 2PY 0.08558 -0.00001 -0.00001 -0.00001 0.03097 107 2PZ 0.00002 0.09097 0.06419 -0.00422 0.00000 108 3S -0.00004 0.94361 1.42515 -2.35908 -0.00083 109 3PX -0.00008 -0.11186 0.16010 -0.34387 -0.00015 110 3PY 0.31952 -0.00002 0.00000 -0.00008 0.21679 111 3PZ 0.00003 0.08774 -0.03272 0.11666 0.00003 112 4XX -0.00014 -1.09930 -0.95428 1.06879 0.00035 113 4YY -0.00014 -1.18966 -1.10516 1.17942 0.00040 114 4ZZ -0.00014 -1.12056 -1.00266 1.00156 0.00033 115 4XY -0.02206 0.00000 0.00000 0.00000 0.00492 116 4XZ 0.00001 0.04973 0.00298 -0.02947 -0.00001 117 4YZ 0.11606 -0.00001 0.00000 -0.00001 0.03396 118 14 C 1S -0.05696 -0.00218 0.22169 0.18528 0.05733 119 2S 1.31201 0.07869 -1.00112 -0.91574 -0.37000 120 2PX 0.11018 -0.00765 -0.02081 0.00658 0.03673 121 2PY -0.03955 0.03456 0.02472 0.03106 0.01735 122 2PZ -0.06093 0.02288 0.05854 0.06364 0.00920 123 3S -4.33360 -0.12936 -0.81896 -1.18011 -0.38173 124 3PX 0.97484 0.27336 -0.18768 0.17025 0.82335 125 3PY -0.73177 -0.07299 -0.14284 0.05327 0.10695 126 3PZ -1.81395 -0.24943 -0.16852 -0.31836 -0.19558 127 4XX -0.61798 -0.01621 0.81650 0.75788 0.23762 128 4YY -0.53058 -0.02115 0.70650 0.63845 0.23878 129 4ZZ -0.46870 -0.04266 0.83228 0.70081 0.23156 130 4XY 0.03003 0.01273 0.04134 0.03846 0.07127 131 4XZ 0.06351 0.04635 -0.02848 -0.02213 -0.00582 132 4YZ -0.03028 0.00482 0.00907 0.01328 0.02565 133 15 C 1S 0.05698 -0.00220 0.22169 0.18532 -0.05724 134 2S -1.31215 0.07893 -1.00104 -0.91602 0.36955 135 2PX -0.11019 -0.00763 -0.02080 0.00661 -0.03672 136 2PY -0.03956 -0.03455 -0.02473 -0.03108 0.01732 137 2PZ 0.06093 0.02287 0.05853 0.06364 -0.00917 138 3S 4.33347 -0.13006 -0.81920 -1.18022 0.38104 139 3PX -0.97486 0.27353 -0.18770 0.17076 -0.82326 140 3PY -0.73191 0.07314 0.14290 -0.05332 0.10688 141 3PZ 1.81378 -0.24975 -0.16863 -0.31832 0.19536 142 4XX 0.61809 -0.01633 0.81647 0.75806 -0.23724 143 4YY 0.53068 -0.02126 0.70648 0.63862 -0.23845 144 4ZZ 0.46879 -0.04275 0.83224 0.70098 -0.23121 145 4XY 0.03001 -0.01274 -0.04133 -0.03850 0.07125 146 4XZ -0.06350 0.04637 -0.02849 -0.02213 0.00581 147 4YZ -0.03029 -0.00481 -0.00908 -0.01331 0.02564 148 16 H 1S 0.00003 0.10961 0.04657 0.04905 0.00002 149 2S -0.00003 -0.30666 -0.31265 0.42507 0.00016 150 17 H 1S 0.13217 -0.02665 -0.09625 -0.05843 -0.03427 151 2S -0.38311 -0.08707 0.12848 0.10226 0.06757 152 18 H 1S -0.13218 -0.02663 -0.09624 -0.05844 0.03425 153 2S 0.38310 -0.08715 0.12845 0.10234 -0.06753 154 19 H 1S 0.00002 0.08662 0.05343 -0.01168 0.00000 155 2S -0.00005 -0.29770 -0.25134 0.28841 0.00009 156 20 H 1S -0.15483 0.04581 0.02731 0.03415 0.00391 157 2S 0.06676 -0.03492 -0.16215 -0.29574 -0.28067 158 21 H 1S 0.15483 0.04578 0.02729 0.03418 -0.00389 159 2S -0.06674 -0.03490 -0.16216 -0.29591 0.28049 160 22 O 1S -0.38884 -0.02392 0.04806 -0.18632 -0.15409 161 2S -0.66251 -0.14427 0.01419 -0.21394 -0.24811 162 2PX -0.09431 -0.02590 -0.03473 -0.04222 -0.06261 163 2PY -0.16314 0.01493 0.02315 -0.09787 -0.07028 164 2PZ -0.00532 0.02233 0.01721 -0.00885 0.01029 165 3S 5.41995 0.49737 -0.57716 2.61707 2.09049 166 3PX 1.14955 0.08922 -0.09532 0.18423 0.30452 167 3PY 0.80529 0.23294 0.01107 0.36939 0.26885 168 3PZ -0.26590 0.00396 0.09379 0.05298 -0.08934 169 4XX -1.04125 -0.04715 0.05742 -0.67277 -0.49347 170 4YY -1.24273 0.07381 0.31296 -0.66904 -0.50046 171 4ZZ -1.37991 -0.09694 0.12953 -0.65314 -0.53671 172 4XY 0.16626 -0.07338 -0.12609 0.05073 0.01251 173 4XZ -0.20745 -0.05754 0.04106 0.09213 -0.02587 174 4YZ -0.03151 0.09943 0.10145 -0.03588 0.01237 175 23 O 1S 0.38880 -0.02398 0.04805 -0.18641 0.15396 176 2S 0.66244 -0.14439 0.01417 -0.21409 0.24796 177 2PX 0.09430 -0.02592 -0.03473 -0.04227 0.06259 178 2PY -0.16313 -0.01491 -0.02314 0.09791 -0.07021 179 2PZ 0.00533 0.02233 0.01721 -0.00884 -0.01030 180 3S -5.41943 0.49824 -0.57699 2.61829 -2.08872 181 3PX -1.14959 0.08942 -0.09528 0.18441 -0.30440 182 3PY 0.80511 -0.23307 -0.01111 -0.36955 0.26857 183 3PZ 0.26591 0.00392 0.09378 0.05293 0.08937 184 4XX 1.04109 -0.04731 0.05737 -0.67308 0.49304 185 4YY 1.24266 0.07362 0.31293 -0.66935 0.50000 186 4ZZ 1.37978 -0.09715 0.12949 -0.65346 0.53627 187 4XY 0.16628 0.07334 0.12607 -0.05074 0.01247 188 4XZ 0.20744 -0.05757 0.04106 0.09212 0.02592 189 4YZ -0.03153 -0.09942 -0.10144 0.03588 0.01240 186 187 188 189 V V V V Eigenvalues -- 4.55706 4.56498 4.70944 5.02836 1 1 C 1S 0.01767 0.24939 -0.02567 -0.04477 2 2S -0.17573 -0.94270 0.19133 0.08930 3 2PX -0.03154 -0.09806 -0.00781 -0.04520 4 2PY -0.02190 0.16109 -0.01143 0.00803 5 2PZ 0.01358 0.04485 -0.01788 0.04859 6 3S -0.41547 -3.61872 0.69863 3.83894 7 3PX 0.12191 1.09887 -0.28517 -1.64775 8 3PY 0.05548 -1.27596 -0.05430 1.13849 9 3PZ -0.06905 -0.55956 0.11525 0.79431 10 4XX 0.16161 0.85374 -0.10850 -0.17513 11 4YY 0.07388 1.06764 -0.16797 -0.11490 12 4ZZ 0.10543 0.82839 -0.13255 -0.12250 13 4XY 0.08703 0.04958 -0.07399 -0.06290 14 4XZ -0.02760 0.00087 0.07014 -0.00696 15 4YZ -0.04726 -0.03950 0.00465 0.04254 16 2 C 1S 0.01751 -0.24941 0.02566 0.04477 17 2S -0.17513 0.94285 -0.19131 -0.08930 18 2PX -0.03148 0.09808 0.00781 0.04520 19 2PY 0.02200 0.16109 -0.01143 0.00804 20 2PZ 0.01356 -0.04484 0.01788 -0.04859 21 3S -0.41320 3.61906 -0.69864 -3.83890 22 3PX 0.12123 -1.09895 0.28519 1.64768 23 3PY -0.05625 -1.27605 -0.05426 1.13864 24 3PZ -0.06870 0.55945 -0.11527 -0.79414 25 4XX 0.16108 -0.85389 0.10850 0.17513 26 4YY 0.07318 -1.06771 0.16795 0.11488 27 4ZZ 0.10492 -0.82850 0.13254 0.12250 28 4XY -0.08699 0.04964 -0.07399 -0.06290 29 4XZ -0.02761 -0.00085 -0.07015 0.00695 30 4YZ 0.04723 -0.03957 0.00466 0.04254 31 3 C 1S -0.31977 0.07591 -0.18591 -0.45072 32 2S 1.59832 -0.12747 0.66343 0.48983 33 2PX 0.02156 -0.03978 0.05086 -0.03535 34 2PY 0.07976 -0.05910 0.10238 0.25095 35 2PZ -0.00631 0.02662 0.04619 -0.09269 36 3S 2.51834 -1.10257 1.40243 8.01651 37 3PX -0.20018 0.00433 0.34785 -0.62162 38 3PY -0.25760 0.69866 -0.46667 -3.18237 39 3PZ 0.10333 0.12423 0.12274 0.14568 40 4XX -1.24129 0.28648 -0.63899 -1.21372 41 4YY -1.19898 0.23437 -0.62201 -1.25299 42 4ZZ -1.25813 0.11896 -0.68491 -1.27636 43 4XY 0.00011 -0.05747 0.01880 0.00661 44 4XZ -0.02899 -0.07661 0.08265 -0.03294 45 4YZ -0.01195 0.04833 0.05775 -0.01176 46 4 C 1S 0.09600 0.27586 0.21714 0.01111 47 2S -0.49349 -1.20811 -0.73250 -0.03189 48 2PX 0.00424 0.02850 -0.01817 -0.00460 49 2PY 0.00692 -0.05016 -0.01398 0.00974 50 2PZ -0.01643 -0.09349 -0.04934 0.17019 51 3S -1.02426 -2.09919 -2.89976 -2.59786 52 3PX -0.01862 -0.33366 0.26471 -0.15888 53 3PY -0.12699 0.36221 0.55737 0.11003 54 3PZ 0.21902 0.10821 0.46309 0.89041 55 4XX 0.35954 0.96081 0.66187 0.00317 56 4YY 0.31553 1.12035 0.82540 0.02156 57 4ZZ 0.46242 0.95745 0.75874 0.05732 58 4XY 0.01881 0.01978 -0.02437 0.03705 59 4XZ 0.00150 0.02299 -0.03953 0.02302 60 4YZ -0.07744 -0.02848 -0.09514 -0.05871 61 5 C 1S 0.09583 -0.27588 -0.21714 -0.01110 62 2S -0.49277 1.20828 0.73247 0.03189 63 2PX 0.00423 -0.02850 0.01816 0.00460 64 2PY -0.00695 -0.05016 -0.01398 0.00977 65 2PZ -0.01638 0.09348 0.04934 -0.17019 66 3S -1.02304 2.09958 2.89971 2.59779 67 3PX -0.01843 0.33370 -0.26474 0.15890 68 3PY 0.12717 0.36216 0.55741 0.11014 69 3PZ 0.21897 -0.10825 -0.46300 -0.89038 70 4XX 0.35896 -0.96090 -0.66184 -0.00315 71 4YY 0.31484 -1.12043 -0.82536 -0.02152 72 4ZZ 0.46186 -0.95761 -0.75873 -0.05731 73 4XY -0.01879 0.01980 -0.02437 0.03705 74 4XZ 0.00148 -0.02300 0.03954 -0.02302 75 4YZ 0.07740 -0.02855 -0.09514 -0.05871 76 6 C 1S -0.31983 -0.07572 0.18590 0.45071 77 2S 1.59842 0.12651 -0.66339 -0.48982 78 2PX 0.02158 0.03978 -0.05086 0.03534 79 2PY -0.07980 -0.05904 0.10238 0.25094 80 2PZ -0.00633 -0.02663 -0.04617 0.09272 81 3S 2.51908 1.10098 -1.40236 -8.01647 82 3PX -0.20018 -0.00423 -0.34782 0.62171 83 3PY 0.25804 0.69847 -0.46662 -3.18240 84 3PZ 0.10330 -0.12414 -0.12278 -0.14609 85 4XX -1.24149 -0.28572 0.63895 1.21372 86 4YY -1.19915 -0.23367 0.62197 1.25299 87 4ZZ -1.25822 -0.11820 0.68489 1.27635 88 4XY -0.00014 -0.05748 0.01880 0.00661 89 4XZ -0.02894 0.07662 -0.08265 0.03294 90 4YZ 0.01198 0.04830 0.05773 -0.01176 91 7 H 1S 0.03440 -0.13024 -0.00596 0.04645 92 2S 0.00457 -0.22926 -0.00270 0.44779 93 8 H 1S 0.03448 0.13023 0.00596 -0.04645 94 2S 0.00471 0.22926 0.00269 -0.44778 95 9 H 1S 0.02579 -0.05930 0.04795 0.06369 96 2S -0.30056 -0.12859 -0.03797 0.31294 97 10 H 1S -0.00113 0.03990 0.05243 0.09011 98 2S 0.14293 0.34453 0.07203 0.14796 99 11 H 1S -0.00115 -0.03991 -0.05243 -0.09012 100 2S 0.14273 -0.34461 -0.07203 -0.14797 101 12 H 1S 0.02583 0.05928 -0.04794 -0.06370 102 2S -0.30048 0.12875 0.03798 -0.31297 103 13 C 1S -0.06658 0.00000 -0.00001 0.00000 104 2S 0.10922 0.00007 0.00003 -0.00001 105 2PX -0.05200 0.00002 0.00000 0.00000 106 2PY -0.00001 -0.03153 0.03415 -0.08999 107 2PZ -0.00436 -0.00001 0.00000 0.00000 108 3S 0.70343 0.00009 0.00015 0.00008 109 3PX 0.35450 -0.00003 0.00003 0.00006 110 3PY -0.00003 -0.13149 0.12131 -0.01915 111 3PZ 0.07092 -0.00003 -0.00001 0.00001 112 4XX -0.17246 -0.00003 -0.00003 0.00000 113 4YY -0.22103 -0.00002 -0.00003 -0.00001 114 4ZZ -0.20241 -0.00001 -0.00003 -0.00001 115 4XY 0.00000 -0.02082 0.00160 -0.01861 116 4XZ -0.03391 0.00001 0.00000 0.00000 117 4YZ 0.00000 0.00016 0.02662 -0.03216 118 14 C 1S 0.16795 -0.11660 0.31375 -0.27802 119 2S -0.75480 0.57949 -0.92522 0.20909 120 2PX -0.00917 -0.03617 0.05365 0.02926 121 2PY 0.01532 -0.01101 0.02814 0.01360 122 2PZ 0.05871 0.00195 0.12602 -0.04274 123 3S -1.33158 0.53761 -3.68076 7.61508 124 3PX -0.11958 0.15430 0.30980 0.24400 125 3PY 0.04218 0.09278 -0.82784 1.41210 126 3PZ -0.27840 -0.48589 -0.98692 2.36283 127 4XX 0.69213 -0.43102 0.99640 -0.68374 128 4YY 0.53794 -0.48477 1.09993 -0.76906 129 4ZZ 0.66577 -0.45189 1.00378 -0.73047 130 4XY -0.05657 0.00536 0.03729 0.05584 131 4XZ 0.05861 0.01700 -0.04232 -0.07559 132 4YZ -0.04204 -0.01333 -0.02307 0.08538 133 15 C 1S 0.16802 0.11645 -0.31376 0.27802 134 2S -0.75520 -0.57886 0.92524 -0.20909 135 2PX -0.00916 0.03616 -0.05365 -0.02926 136 2PY -0.01534 -0.01098 0.02815 0.01359 137 2PZ 0.05872 -0.00200 -0.12602 0.04275 138 3S -1.33184 -0.53644 3.68082 -7.61515 139 3PX -0.11971 -0.15429 -0.30984 -0.24393 140 3PY -0.04210 0.09276 -0.82792 1.41229 141 3PZ -0.27810 0.48619 0.98685 -2.36273 142 4XX 0.69242 0.43044 -0.99642 0.68375 143 4YY 0.53826 0.48431 -1.09995 0.76907 144 4ZZ 0.66609 0.45132 -1.00380 0.73051 145 4XY 0.05657 0.00533 0.03729 0.05584 146 4XZ 0.05860 -0.01703 0.04233 0.07559 147 4YZ 0.04202 -0.01335 -0.02307 0.08540 148 16 H 1S -0.04738 0.00000 -0.00001 -0.00001 149 2S -0.19438 0.00000 -0.00002 -0.00002 150 17 H 1S -0.03694 -0.04439 -0.02946 -0.07076 151 2S 0.14115 -0.27415 0.01794 0.19579 152 18 H 1S -0.03692 0.04443 0.02947 0.07076 153 2S 0.14132 0.27405 -0.01795 -0.19578 154 19 H 1S 0.02271 -0.00001 0.00000 0.00000 155 2S 0.04838 -0.00003 -0.00002 0.00002 156 20 H 1S 0.01669 -0.02728 0.08138 0.12228 157 2S 0.09627 0.13257 0.32729 -0.02457 158 21 H 1S 0.01671 0.02727 -0.08138 -0.12227 159 2S 0.09619 -0.13256 -0.32728 0.02459 160 22 O 1S 0.00383 0.03288 -0.10248 0.11480 161 2S 0.02100 0.02089 -0.19913 0.32949 162 2PX -0.00734 0.02191 -0.04992 0.02107 163 2PY -0.00730 0.03191 -0.03685 0.03671 164 2PZ 0.01949 0.00802 0.01069 0.00899 165 3S -0.01409 -0.28786 1.86981 -2.60379 166 3PX 0.01462 0.07750 0.36830 -0.74966 167 3PY -0.01464 -0.08422 0.21642 -0.38318 168 3PZ -0.07142 -0.05512 -0.01635 0.07047 169 4XX -0.05325 0.16295 -0.36019 0.30388 170 4YY 0.06845 0.10925 -0.34035 0.34745 171 4ZZ -0.01175 0.10636 -0.35469 0.39419 172 4XY -0.03403 0.03025 -0.03511 -0.03753 173 4XZ 0.01837 -0.02304 0.08441 -0.00971 174 4YZ 0.03380 -0.02639 0.02382 -0.03555 175 23 O 1S 0.00382 -0.03283 0.10251 -0.11480 176 2S 0.02102 -0.02081 0.19917 -0.32949 177 2PX -0.00735 -0.02189 0.04993 -0.02107 178 2PY 0.00731 0.03188 -0.03686 0.03671 179 2PZ 0.01949 -0.00802 -0.01068 -0.00899 180 3S -0.01413 0.28707 -1.87014 2.60371 181 3PX 0.01454 -0.07758 -0.36832 0.74969 182 3PY 0.01463 -0.08409 0.21647 -0.38314 183 3PZ -0.07138 0.05512 0.01630 -0.07047 184 4XX -0.05330 -0.16275 0.36027 -0.30386 185 4YY 0.06844 -0.10912 0.34042 -0.34744 186 4ZZ -0.01176 -0.10617 0.35476 -0.39418 187 4XY 0.03406 0.03023 -0.03510 -0.03753 188 4XZ 0.01839 0.02301 -0.08442 0.00972 189 4YZ -0.03381 -0.02636 0.02382 -0.03555 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05400 2 2S -0.06268 0.32459 3 2PX -0.00303 -0.00028 0.39150 4 2PY -0.00246 0.00475 -0.00662 0.42446 5 2PZ 0.00138 0.00186 -0.02664 0.00415 0.35114 6 3S -0.17256 0.26702 0.00479 -0.02192 -0.00619 7 3PX 0.00391 0.00385 0.15711 0.00984 0.03968 8 3PY 0.00389 -0.02322 0.01827 0.13335 -0.00420 9 3PZ -0.00140 -0.00146 0.04070 -0.00280 0.21642 10 4XX -0.01715 -0.00315 -0.00116 -0.01404 -0.00028 11 4YY -0.01789 -0.00074 0.00436 0.01044 -0.00193 12 4ZZ -0.01234 -0.01295 -0.00017 -0.00346 0.00090 13 4XY 0.00246 -0.00481 -0.01187 0.00403 0.01228 14 4XZ 0.00355 -0.00720 -0.00020 0.00813 -0.00096 15 4YZ -0.00116 0.00238 0.01235 -0.00201 0.00676 16 2 C 1S 0.02004 -0.03975 -0.00143 -0.08537 0.00060 17 2S -0.03975 0.06838 0.00854 0.17105 -0.00180 18 2PX -0.00143 0.00855 0.08628 0.01064 0.11418 19 2PY 0.08537 -0.17105 -0.01064 -0.31044 0.00479 20 2PZ 0.00061 -0.00182 0.11418 -0.00486 0.26094 21 3S -0.00002 0.02930 -0.01883 0.13144 -0.00464 22 3PX -0.00381 0.00256 0.06668 0.01793 0.08329 23 3PY 0.01108 -0.04106 0.00192 -0.08629 -0.00127 24 3PZ 0.00147 0.00115 0.07730 -0.00806 0.18314 25 4XX 0.00335 -0.00751 0.00077 -0.01102 0.00038 26 4YY -0.00582 0.01031 -0.00086 0.00475 0.00063 27 4ZZ 0.00254 -0.00552 0.00057 -0.00800 -0.00128 28 4XY 0.00029 -0.00005 -0.01440 0.00082 -0.00007 29 4XZ -0.00066 0.00155 0.00064 0.00250 0.00026 30 4YZ -0.00017 0.00001 -0.00009 -0.00037 -0.01440 31 3 C 1S -0.00327 0.00742 -0.00497 0.01014 0.00207 32 2S 0.00880 -0.01835 0.01242 -0.03037 -0.00732 33 2PX 0.00949 -0.02788 0.00600 -0.03378 -0.02107 34 2PY -0.01218 0.02664 -0.00700 0.03438 0.00298 35 2PZ -0.00501 0.01502 -0.02592 0.01563 -0.03045 36 3S 0.00314 -0.01258 0.04361 -0.02195 -0.00297 37 3PX 0.00762 -0.01725 0.01548 -0.03568 -0.01537 38 3PY -0.00225 0.00833 -0.00744 -0.00190 -0.00705 39 3PZ -0.00435 0.00989 -0.02581 0.01588 -0.01920 40 4XX 0.00051 -0.00114 0.00463 -0.00155 0.00778 41 4YY -0.00150 0.00352 -0.00149 0.00691 0.00065 42 4ZZ 0.00046 -0.00086 -0.00316 -0.00174 -0.00844 43 4XY 0.00120 -0.00225 0.00071 -0.00607 -0.00143 44 4XZ -0.00020 0.00064 0.00325 0.00013 0.00651 45 4YZ -0.00062 0.00107 -0.00114 0.00301 -0.00094 46 4 C 1S -0.00193 0.00375 0.00201 0.00189 0.01491 47 2S 0.00376 -0.00608 -0.00744 -0.00445 -0.03350 48 2PX 0.00121 -0.00331 -0.00821 -0.00492 -0.02145 49 2PY -0.00363 0.00793 -0.01998 -0.00792 -0.00086 50 2PZ -0.00523 0.00790 0.01627 0.01290 0.05384 51 3S 0.00692 -0.01568 -0.01084 -0.01109 -0.07485 52 3PX -0.00122 -0.00014 0.00260 0.00515 -0.00648 53 3PY -0.00240 0.00682 -0.02235 -0.00423 -0.01078 54 3PZ -0.00349 0.00577 0.00855 0.01262 0.03010 55 4XX -0.00033 0.00051 0.00082 0.00004 0.00329 56 4YY -0.00017 0.00027 -0.00054 0.00136 -0.00210 57 4ZZ 0.00045 -0.00070 -0.00036 -0.00222 -0.00030 58 4XY 0.00002 0.00021 -0.00098 -0.00105 -0.00103 59 4XZ -0.00006 0.00023 -0.00117 0.00039 -0.00318 60 4YZ 0.00019 -0.00085 0.00135 -0.00023 0.00109 61 5 C 1S -0.00289 0.00498 -0.00429 -0.00188 0.01067 62 2S 0.00454 -0.01389 0.01180 0.00464 -0.02718 63 2PX 0.00706 -0.01962 0.01281 0.00866 -0.01205 64 2PY -0.00106 0.00355 -0.00216 0.00164 0.00292 65 2PZ -0.00893 0.02428 -0.03449 -0.00611 0.01231 66 3S 0.01138 -0.01697 0.01032 -0.00009 -0.06671 67 3PX 0.00703 -0.01002 0.00471 0.01358 0.00371 68 3PY -0.00125 0.00673 -0.00339 -0.00031 0.02334 69 3PZ -0.00879 0.01582 -0.03197 0.00333 0.01012 70 4XX -0.00108 0.00178 -0.00118 -0.00098 0.00227 71 4YY 0.00024 -0.00102 0.00137 0.00133 -0.00356 72 4ZZ -0.00041 0.00034 -0.00222 -0.00212 0.00207 73 4XY -0.00022 0.00064 -0.00005 0.00033 0.00018 74 4XZ 0.00167 -0.00393 0.00592 0.00294 -0.00763 75 4YZ 0.00023 -0.00088 0.00283 0.00131 0.00074 76 6 C 1S 0.01179 -0.02285 0.05018 0.02567 -0.02582 77 2S -0.01945 0.03533 -0.09958 -0.05670 0.05226 78 2PX -0.05692 0.11870 -0.20243 -0.12424 0.12641 79 2PY -0.02739 0.05231 -0.09732 -0.05172 0.05111 80 2PZ 0.02803 -0.06077 0.12445 0.06152 -0.01393 81 3S -0.00548 0.01791 -0.11593 -0.03047 0.05840 82 3PX -0.01240 0.03107 -0.07991 -0.06391 0.05459 83 3PY -0.01089 0.02312 -0.04491 -0.00696 0.02282 84 3PZ 0.00566 -0.01567 0.04487 0.03057 -0.00943 85 4XX -0.00373 0.00682 0.00322 -0.00627 0.00705 86 4YY 0.00122 -0.00246 0.00161 0.00912 -0.00078 87 4ZZ 0.00084 -0.00238 0.00128 -0.00014 -0.00932 88 4XY -0.00385 0.00746 -0.00771 0.00294 0.00630 89 4XZ 0.00407 -0.00784 0.00830 0.00580 0.00293 90 4YZ 0.00205 -0.00403 0.00653 -0.00130 0.00095 91 7 H 1S -0.06269 0.11750 0.19263 -0.15418 -0.09487 92 2S -0.01614 0.03036 0.17590 -0.12999 -0.08549 93 8 H 1S 0.01320 -0.02667 -0.01733 -0.04299 0.00900 94 2S 0.01604 -0.02654 -0.04733 -0.07787 0.02250 95 9 H 1S -0.00791 0.01668 -0.00139 0.02922 0.00043 96 2S -0.01080 0.02234 -0.00877 0.05349 0.00562 97 10 H 1S -0.00054 0.00087 -0.00570 -0.00267 -0.00375 98 2S -0.00086 0.00173 0.00197 -0.00750 0.01753 99 11 H 1S 0.00363 -0.01011 0.00548 0.00453 -0.01994 100 2S 0.00399 -0.00995 0.02048 -0.00120 -0.00796 101 12 H 1S 0.00910 -0.01805 0.01758 0.03300 -0.00978 102 2S 0.00921 -0.01746 0.02833 0.06006 -0.01611 103 13 C 1S -0.00033 0.00022 -0.00126 -0.00142 0.00020 104 2S 0.00092 -0.00168 0.00427 0.00085 0.00155 105 2PX 0.00180 -0.00340 0.00724 0.00288 0.00204 106 2PY -0.00331 0.00527 -0.00898 -0.00407 0.00700 107 2PZ 0.00010 0.00006 -0.00453 -0.00073 -0.00888 108 3S 0.00116 -0.00176 0.00630 0.01152 -0.00490 109 3PX -0.00071 0.00113 -0.00074 0.00569 0.00051 110 3PY -0.00167 0.00375 -0.00654 -0.00237 0.00362 111 3PZ -0.00097 0.00163 -0.00866 -0.00177 -0.00632 112 4XX -0.00048 0.00108 -0.00217 -0.00107 0.00000 113 4YY 0.00036 -0.00096 0.00180 0.00027 0.00087 114 4ZZ 0.00017 -0.00026 0.00074 0.00012 -0.00054 115 4XY 0.00013 -0.00066 0.00063 0.00041 -0.00103 116 4XZ 0.00007 -0.00023 0.00050 -0.00024 0.00054 117 4YZ 0.00029 -0.00038 0.00037 0.00043 -0.00130 118 14 C 1S -0.00387 0.00646 -0.01410 -0.00316 -0.00119 119 2S 0.00749 -0.01575 0.03433 0.00844 0.00310 120 2PX 0.00791 -0.02330 0.02222 0.00391 -0.01248 121 2PY -0.00302 0.00674 -0.01233 -0.00287 0.00167 122 2PZ 0.00382 -0.00613 0.01801 0.00390 -0.01684 123 3S 0.01284 -0.02408 0.07863 0.00465 0.03076 124 3PX 0.00783 -0.00828 -0.00101 -0.00084 -0.01745 125 3PY -0.00255 0.00762 -0.02025 -0.00389 -0.01105 126 3PZ 0.00156 -0.00810 0.03150 -0.01145 -0.00389 127 4XX -0.00213 0.00447 -0.01152 -0.00425 -0.00014 128 4YY 0.00031 -0.00125 0.00414 0.00160 0.00133 129 4ZZ 0.00035 -0.00153 0.00456 0.00060 0.00091 130 4XY -0.00040 0.00096 -0.00141 -0.00092 0.00156 131 4XZ 0.00116 -0.00243 0.00354 0.00090 0.00047 132 4YZ 0.00003 0.00016 -0.00011 -0.00092 0.00227 133 15 C 1S -0.00171 0.00303 -0.01050 0.00238 -0.01215 134 2S 0.00267 -0.00471 0.02355 -0.00465 0.03158 135 2PX 0.00573 -0.01046 0.03003 -0.01225 0.03350 136 2PY -0.00364 0.00880 -0.00944 -0.00625 0.01930 137 2PZ 0.00121 0.00000 0.01249 -0.00464 0.02164 138 3S 0.00724 -0.01248 0.04058 -0.01428 0.05429 139 3PX 0.00143 -0.00527 0.00619 -0.00618 -0.00361 140 3PY -0.00292 0.00780 0.00076 -0.00137 0.02883 141 3PZ 0.00413 -0.00344 0.00371 -0.01526 0.01510 142 4XX 0.00017 -0.00055 -0.00210 -0.00173 -0.00293 143 4YY -0.00014 0.00042 0.00138 0.00155 0.00187 144 4ZZ -0.00016 0.00031 -0.00027 -0.00047 0.00038 145 4XY -0.00002 0.00050 0.00068 -0.00005 0.00192 146 4XZ 0.00045 -0.00054 0.00222 -0.00087 0.00297 147 4YZ -0.00028 0.00057 -0.00082 0.00057 -0.00009 148 16 H 1S 0.00080 -0.00081 0.00180 0.00090 -0.00302 149 2S 0.00129 -0.00188 0.00655 -0.00040 0.00086 150 17 H 1S 0.00187 -0.00541 0.01394 0.00130 0.01523 151 2S 0.00089 -0.00408 0.00962 -0.00843 0.00001 152 18 H 1S -0.00019 0.00004 -0.00119 -0.00139 0.00247 153 2S 0.00091 -0.00174 -0.01304 -0.00764 -0.02104 154 19 H 1S -0.00200 0.00420 -0.00882 -0.00318 -0.00026 155 2S -0.00363 0.00725 -0.01711 -0.00412 -0.00175 156 20 H 1S -0.00038 -0.00004 0.00897 0.00157 0.02115 157 2S 0.00016 -0.00284 0.02542 0.00372 0.04046 158 21 H 1S -0.00777 0.01915 -0.02530 -0.01288 0.01604 159 2S -0.01015 0.02792 -0.03859 -0.01837 0.05537 160 22 O 1S 0.00131 -0.00325 0.00792 0.00276 0.00031 161 2S -0.00367 0.00742 -0.01462 -0.00730 0.00301 162 2PX -0.01074 0.02803 -0.04570 -0.01872 0.01298 163 2PY 0.00079 0.00592 -0.00507 0.00053 -0.00388 164 2PZ -0.00083 -0.00104 0.00132 -0.00256 0.01806 165 3S -0.00364 0.01690 -0.06027 -0.01235 -0.01716 166 3PX -0.00734 0.02206 -0.04490 -0.01188 0.00259 167 3PY 0.00037 0.00503 -0.00921 -0.00089 -0.00488 168 3PZ -0.00195 0.00079 0.00281 -0.00305 0.01965 169 4XX 0.00009 -0.00081 0.00288 0.00047 0.00075 170 4YY -0.00034 -0.00004 0.00106 -0.00004 0.00110 171 4ZZ -0.00029 -0.00056 0.00165 -0.00056 0.00173 172 4XY -0.00039 0.00135 -0.00213 -0.00061 0.00034 173 4XZ -0.00005 -0.00014 0.00043 0.00005 0.00005 174 4YZ -0.00003 -0.00011 0.00026 -0.00031 0.00086 175 23 O 1S -0.00025 0.00110 0.00119 0.00026 0.00413 176 2S 0.00096 -0.00324 -0.00116 -0.00140 -0.00616 177 2PX -0.00242 0.00361 -0.02380 -0.00031 -0.02764 178 2PY 0.00238 -0.00165 0.00484 -0.00098 -0.00006 179 2PZ -0.00015 -0.00183 -0.00183 0.00043 -0.00231 180 3S 0.00031 -0.00518 -0.00964 0.00013 -0.03690 181 3PX -0.00243 0.00280 -0.01973 0.00225 -0.02933 182 3PY 0.00214 -0.00227 0.00674 0.00042 0.00131 183 3PZ -0.00020 -0.00106 0.00023 0.00052 0.00076 184 4XX -0.00003 0.00017 0.00065 -0.00019 0.00230 185 4YY 0.00004 -0.00004 0.00037 -0.00005 0.00132 186 4ZZ 0.00029 -0.00050 0.00071 -0.00044 0.00078 187 4XY 0.00008 -0.00009 0.00065 -0.00016 0.00126 188 4XZ 0.00002 -0.00005 0.00034 0.00004 0.00025 189 4YZ -0.00002 0.00017 -0.00015 0.00022 -0.00021 6 7 8 9 10 6 3S 0.27814 7 3PX -0.01288 0.07858 8 3PY -0.01704 0.01036 0.05706 9 3PZ 0.00125 0.04550 -0.00104 0.14466 10 4XX -0.00096 -0.00033 -0.00329 0.00000 0.00096 11 4YY -0.00163 0.00162 0.00238 -0.00059 -0.00037 12 4ZZ -0.00892 -0.00049 0.00013 0.00034 0.00027 13 4XY -0.00667 -0.00220 0.00024 0.00565 -0.00003 14 4XZ -0.00706 0.00020 0.00242 -0.00035 -0.00021 15 4YZ 0.00228 0.00611 -0.00013 0.00631 0.00011 16 2 C 1S -0.00002 -0.00381 -0.01108 0.00147 0.00335 17 2S 0.02930 0.00256 0.04106 0.00115 -0.00751 18 2PX -0.01882 0.06668 -0.00192 0.07730 0.00077 19 2PY -0.13144 -0.01793 -0.08629 0.00803 0.01102 20 2PZ -0.00466 0.08328 0.00124 0.18314 0.00038 21 3S -0.01840 -0.00614 0.01530 -0.00678 -0.00723 22 3PX -0.00614 0.04427 0.00748 0.06094 0.00027 23 3PY -0.01530 -0.00748 -0.01462 0.00279 0.00353 24 3PZ -0.00678 0.06094 -0.00281 0.12773 0.00070 25 4XX -0.00723 0.00027 -0.00353 0.00070 0.00042 26 4YY 0.01010 -0.00005 0.00156 0.00015 -0.00016 27 4ZZ -0.00391 -0.00007 -0.00216 -0.00102 0.00033 28 4XY -0.00255 -0.00538 -0.00150 -0.00252 0.00004 29 4XZ 0.00285 0.00036 0.00154 0.00050 -0.00003 30 4YZ 0.00143 -0.00241 0.00043 -0.00903 0.00001 31 3 C 1S -0.00296 0.00467 0.00112 -0.00264 -0.00004 32 2S -0.02633 0.00530 -0.01571 -0.00326 0.00006 33 2PX 0.00962 -0.01959 0.00372 -0.00849 0.00044 34 2PY 0.09537 -0.00848 0.04566 0.00378 -0.00016 35 2PZ -0.01390 -0.00449 -0.01446 -0.04033 -0.00016 36 3S -0.02020 0.01799 -0.00350 0.00660 0.00010 37 3PX 0.00345 -0.00547 -0.00390 -0.00451 0.00125 38 3PY 0.03604 -0.00730 0.00644 -0.00477 -0.00021 39 3PZ -0.00079 -0.00961 -0.00592 -0.02331 -0.00033 40 4XX -0.00170 0.00262 -0.00073 0.00607 0.00001 41 4YY 0.00639 -0.00054 0.00400 0.00017 -0.00019 42 4ZZ -0.00203 -0.00253 -0.00188 -0.00604 0.00004 43 4XY -0.00230 0.00051 -0.00189 -0.00088 0.00026 44 4XZ -0.00021 0.00281 -0.00041 0.00456 0.00006 45 4YZ 0.00166 -0.00098 0.00121 -0.00017 -0.00009 46 4 C 1S 0.00400 0.00343 0.00185 0.01079 0.00015 47 2S -0.01697 -0.00507 -0.00848 -0.02582 -0.00022 48 2PX -0.00254 -0.01134 -0.01112 -0.01691 -0.00001 49 2PY 0.01668 -0.01424 -0.00553 -0.00344 0.00143 50 2PZ 0.05773 0.00120 0.02933 0.05386 0.00026 51 3S -0.03353 -0.01283 -0.01699 -0.05320 -0.00093 52 3PX -0.00131 -0.00098 -0.00247 -0.00504 -0.00014 53 3PY 0.01588 -0.01456 -0.00041 -0.01000 0.00101 54 3PZ 0.02801 0.00091 0.01657 0.02963 -0.00010 55 4XX 0.00235 0.00017 0.00084 0.00290 0.00005 56 4YY 0.00138 -0.00038 0.00138 -0.00156 -0.00005 57 4ZZ -0.00258 0.00007 -0.00191 -0.00047 0.00007 58 4XY 0.00065 -0.00106 -0.00109 -0.00068 0.00003 59 4XZ -0.00014 -0.00078 -0.00043 -0.00225 0.00001 60 4YZ 0.00026 0.00013 0.00112 0.00104 0.00003 61 5 C 1S 0.00864 -0.00346 -0.00139 0.01151 -0.00016 62 2S -0.00551 0.00073 0.00974 -0.02232 -0.00049 63 2PX -0.02703 0.01241 0.02069 -0.01262 -0.00068 64 2PY -0.00570 0.00631 0.00098 0.00350 -0.00060 65 2PZ 0.00227 -0.00417 -0.03621 0.01512 0.00009 66 3S 0.01101 -0.00959 0.01547 -0.04638 -0.00044 67 3PX -0.01290 0.00616 0.01235 0.00011 -0.00070 68 3PY 0.01044 0.00302 0.00199 0.01667 -0.00007 69 3PZ -0.00875 -0.00130 -0.01388 0.00481 0.00064 70 4XX 0.00171 -0.00028 -0.00186 0.00178 0.00002 71 4YY -0.00243 0.00040 -0.00021 -0.00208 -0.00017 72 4ZZ 0.00058 -0.00049 0.00087 0.00071 0.00030 73 4XY 0.00103 -0.00045 -0.00075 0.00034 0.00002 74 4XZ -0.00415 0.00223 0.00251 -0.00401 0.00007 75 4YZ 0.00028 0.00085 0.00191 0.00093 -0.00008 76 6 C 1S 0.02296 -0.00246 0.00510 0.00085 -0.00329 77 2S -0.00128 -0.01895 -0.00337 0.01038 0.00623 78 2PX 0.11260 -0.08129 -0.07900 0.04554 -0.00268 79 2PY 0.09435 -0.03854 0.00790 0.02078 0.00683 80 2PZ -0.02182 0.03077 0.04389 -0.00302 -0.00629 81 3S -0.05405 -0.00882 0.00535 0.00600 0.00643 82 3PX 0.02515 -0.02846 -0.03444 0.01992 -0.00057 83 3PY 0.01686 -0.00931 0.00417 0.00576 0.00276 84 3PZ 0.00859 0.00533 0.01769 -0.00287 -0.00314 85 4XX 0.00766 0.00208 -0.00282 0.00569 0.00025 86 4YY -0.00636 0.00145 0.00153 -0.00078 -0.00056 87 4ZZ 0.00108 -0.00164 0.00120 -0.00576 -0.00001 88 4XY 0.00672 -0.00274 -0.00053 0.00272 -0.00032 89 4XZ -0.00795 0.00496 0.00382 0.00317 0.00009 90 4YZ -0.00278 0.00233 0.00059 0.00110 -0.00012 91 7 H 1S 0.11584 0.06125 -0.04352 -0.02993 0.00404 92 2S 0.04426 0.05407 -0.02566 -0.02534 0.00420 93 8 H 1S -0.04593 -0.00297 -0.02236 0.00147 0.00150 94 2S -0.04419 -0.01166 -0.03624 0.00471 0.00295 95 9 H 1S 0.05711 -0.00345 0.03047 0.00148 -0.00069 96 2S 0.05662 -0.00385 0.03859 0.00251 -0.00115 97 10 H 1S 0.01511 -0.01028 -0.00108 0.00044 0.00038 98 2S 0.01456 -0.00309 -0.00193 0.01509 0.00069 99 11 H 1S -0.01744 0.00666 0.00311 -0.01372 0.00015 100 2S -0.01823 0.01460 0.00114 -0.00149 0.00090 101 12 H 1S -0.06395 0.01667 -0.00172 -0.00933 -0.00299 102 2S -0.05661 0.01749 0.00270 -0.01034 -0.00463 103 13 C 1S 0.00292 -0.00195 -0.00103 0.00015 -0.00010 104 2S -0.00665 0.00395 0.00306 0.00181 0.00037 105 2PX -0.01910 0.00929 0.00826 0.00170 0.00062 106 2PY 0.02178 -0.01305 -0.00336 0.00691 -0.00041 107 2PZ -0.00631 -0.00229 0.00097 -0.00956 -0.00049 108 3S -0.00629 0.00393 0.00661 -0.00218 0.00016 109 3PX -0.00099 0.00036 0.00335 0.00061 -0.00002 110 3PY -0.00103 -0.00040 -0.00360 0.00016 -0.00021 111 3PZ 0.00980 -0.00865 -0.00316 -0.00607 -0.00066 112 4XX 0.00393 -0.00216 -0.00139 -0.00003 -0.00013 113 4YY 0.00010 0.00074 0.00002 0.00101 0.00011 114 4ZZ -0.00429 0.00168 0.00111 -0.00079 0.00004 115 4XY 0.00114 -0.00058 0.00146 -0.00047 0.00006 116 4XZ 0.00091 -0.00010 -0.00041 0.00052 0.00003 117 4YZ -0.00362 0.00203 0.00076 -0.00184 0.00007 118 14 C 1S 0.01379 -0.01495 -0.00667 -0.00343 -0.00164 119 2S -0.02981 0.03250 0.01121 0.00857 0.00333 120 2PX -0.01794 0.01711 0.02744 0.00377 0.00827 121 2PY 0.01091 -0.00934 -0.00536 -0.00721 -0.00204 122 2PZ -0.02378 0.01823 0.01024 -0.00603 0.00467 123 3S -0.01262 0.04972 0.02505 0.03392 0.00343 124 3PX -0.00032 -0.00110 0.00334 -0.00600 0.00264 125 3PY 0.01313 -0.01085 -0.00017 -0.01373 -0.00070 126 3PZ -0.00408 0.01376 0.00457 0.00461 0.00216 127 4XX -0.00037 -0.00288 -0.00191 -0.00246 0.00021 128 4YY -0.00046 0.00097 -0.00002 0.00153 -0.00023 129 4ZZ 0.00214 0.00047 0.00049 0.00153 -0.00015 130 4XY 0.00183 -0.00107 -0.00141 0.00087 -0.00016 131 4XZ -0.00314 0.00255 0.00319 0.00059 0.00045 132 4YZ -0.00037 0.00058 -0.00013 0.00134 -0.00003 133 15 C 1S 0.00572 -0.00564 0.00405 -0.01050 -0.00012 134 2S -0.00586 0.01193 -0.00576 0.02606 0.00006 135 2PX -0.04518 0.03169 -0.01738 0.02776 0.00108 136 2PY 0.00647 0.00034 -0.00122 0.01479 0.00109 137 2PZ -0.01892 0.01422 -0.00384 0.01648 -0.00016 138 3S -0.02401 0.02239 -0.02294 0.04346 -0.00004 139 3PX -0.00502 0.00228 -0.00541 0.00086 0.00046 140 3PY 0.00571 0.00851 0.00376 0.01937 0.00103 141 3PZ -0.01477 0.00791 -0.01007 0.01041 0.00057 142 4XX 0.00011 -0.00231 0.00022 -0.00138 -0.00001 143 4YY 0.00034 0.00179 0.00101 0.00103 0.00003 144 4ZZ 0.00056 -0.00013 -0.00094 -0.00028 0.00001 145 4XY 0.00082 0.00027 -0.00044 0.00144 -0.00020 146 4XZ -0.00423 0.00260 -0.00164 0.00201 0.00004 147 4YZ 0.00109 -0.00044 0.00008 -0.00038 -0.00018 148 16 H 1S -0.01734 0.00573 0.00495 -0.00434 0.00009 149 2S -0.03029 0.01335 0.00724 -0.00170 0.00060 150 17 H 1S 0.00534 0.00467 -0.00006 0.01324 -0.00127 151 2S 0.01675 -0.00650 -0.00405 0.00322 -0.00173 152 18 H 1S 0.00731 -0.00273 -0.00183 0.00163 0.00073 153 2S 0.00271 -0.00878 -0.00463 -0.01679 0.00113 154 19 H 1S 0.01964 -0.00990 -0.00682 0.00018 -0.00051 155 2S 0.03040 -0.01710 -0.00971 -0.00144 -0.00095 156 20 H 1S 0.01217 0.00493 0.01199 0.01900 0.00034 157 2S 0.01052 0.01542 0.01649 0.03226 0.00045 158 21 H 1S 0.02127 -0.01328 -0.02403 0.01042 0.00039 159 2S 0.03279 -0.01713 -0.03132 0.03560 0.00005 160 22 O 1S -0.00263 0.00349 0.00618 0.00124 0.00025 161 2S -0.00080 -0.00257 -0.01401 -0.00099 -0.00048 162 2PX 0.04669 -0.03137 -0.03726 0.00796 -0.00343 163 2PY -0.05802 0.02942 0.00029 -0.01518 -0.00023 164 2PZ 0.07122 -0.03085 -0.01783 0.02823 -0.00045 165 3S 0.01811 -0.03043 -0.02538 -0.01924 -0.00074 166 3PX 0.03701 -0.02979 -0.02760 0.00023 -0.00244 167 3PY -0.03894 0.01739 -0.00192 -0.01256 -0.00020 168 3PZ 0.05338 -0.02135 -0.01537 0.02434 -0.00094 169 4XX -0.00022 0.00143 0.00019 0.00124 0.00011 170 4YY -0.00365 0.00231 0.00057 0.00017 0.00000 171 4ZZ -0.00021 0.00066 0.00026 0.00131 -0.00002 172 4XY 0.00095 -0.00083 -0.00138 -0.00017 -0.00016 173 4XZ 0.00116 -0.00047 0.00006 0.00040 0.00005 174 4YZ 0.00211 -0.00078 -0.00061 0.00120 0.00004 175 23 O 1S -0.00416 0.00247 -0.00237 0.00262 -0.00007 176 2S 0.00982 -0.00543 0.00616 -0.00297 0.00028 177 2PX 0.03435 -0.02424 0.01141 -0.02260 -0.00028 178 2PY -0.03531 0.02461 -0.01085 -0.01096 -0.00010 179 2PZ 0.01522 0.00023 -0.00292 -0.00787 0.00002 180 3S 0.01844 -0.01607 0.00810 -0.02378 -0.00007 181 3PX 0.02592 -0.01989 0.00974 -0.02264 -0.00026 182 3PY -0.02889 0.01990 -0.00723 -0.00668 -0.00004 183 3PZ 0.01374 0.00028 -0.00127 -0.00417 -0.00001 184 4XX 0.00044 0.00054 -0.00040 0.00161 0.00002 185 4YY 0.00068 -0.00038 0.00053 0.00140 0.00002 186 4ZZ -0.00147 0.00091 -0.00015 0.00040 0.00008 187 4XY -0.00158 0.00121 -0.00062 0.00090 0.00006 188 4XZ -0.00054 0.00053 -0.00013 0.00005 0.00000 189 4YZ -0.00036 -0.00015 0.00008 -0.00003 -0.00005 11 12 13 14 15 11 4YY 0.00082 12 4ZZ 0.00000 0.00083 13 4XY -0.00001 0.00017 0.00151 14 4XZ 0.00027 0.00007 0.00025 0.00051 15 4YZ 0.00001 -0.00019 -0.00043 -0.00004 0.00086 16 2 C 1S -0.00582 0.00254 -0.00029 -0.00066 0.00017 17 2S 0.01031 -0.00552 0.00005 0.00155 -0.00001 18 2PX -0.00086 0.00057 0.01440 0.00064 0.00009 19 2PY -0.00475 0.00800 0.00082 -0.00250 -0.00038 20 2PZ 0.00063 -0.00127 0.00007 0.00026 0.01440 21 3S 0.01010 -0.00391 0.00255 0.00285 -0.00143 22 3PX -0.00005 -0.00007 0.00538 0.00036 0.00241 23 3PY -0.00156 0.00216 -0.00150 -0.00154 0.00043 24 3PZ 0.00014 -0.00102 0.00252 0.00050 0.00903 25 4XX -0.00016 0.00033 -0.00004 -0.00003 -0.00001 26 4YY -0.00004 -0.00036 0.00009 -0.00015 -0.00004 27 4ZZ -0.00036 0.00035 -0.00003 -0.00004 0.00005 28 4XY -0.00009 0.00003 0.00096 0.00003 -0.00074 29 4XZ -0.00015 -0.00004 -0.00003 0.00003 -0.00003 30 4YZ 0.00004 -0.00005 -0.00074 0.00003 -0.00016 31 3 C 1S -0.00070 -0.00004 0.00166 -0.00001 -0.00088 32 2S 0.00139 0.00013 -0.00340 0.00025 0.00189 33 2PX 0.00288 -0.00045 -0.00835 -0.00060 0.00510 34 2PY -0.00286 -0.00003 0.00492 -0.00003 -0.00263 35 2PZ -0.00156 0.00008 0.00518 0.00068 -0.00067 36 3S 0.00087 0.00006 -0.00551 -0.00036 0.00276 37 3PX 0.00061 -0.00007 -0.00399 -0.00040 0.00264 38 3PY -0.00066 0.00002 0.00268 0.00042 -0.00128 39 3PZ -0.00031 -0.00046 0.00235 0.00067 -0.00073 40 4XX 0.00021 -0.00002 0.00010 0.00001 0.00033 41 4YY -0.00008 -0.00013 0.00018 0.00005 -0.00009 42 4ZZ -0.00003 0.00009 -0.00003 0.00001 -0.00036 43 4XY -0.00026 0.00018 0.00023 -0.00004 -0.00023 44 4XZ -0.00019 0.00003 0.00033 0.00002 0.00015 45 4YZ 0.00014 -0.00014 -0.00025 0.00004 -0.00009 46 4 C 1S -0.00015 -0.00040 0.00000 -0.00005 0.00026 47 2S 0.00033 0.00071 0.00032 0.00021 -0.00085 48 2PX -0.00051 0.00077 0.00050 -0.00028 -0.00041 49 2PY -0.00129 -0.00018 -0.00026 -0.00068 -0.00119 50 2PZ 0.00033 -0.00097 -0.00104 0.00000 0.00023 51 3S 0.00145 0.00120 0.00035 0.00057 -0.00253 52 3PX -0.00008 0.00018 0.00006 0.00004 0.00030 53 3PY -0.00151 0.00023 -0.00029 -0.00086 -0.00142 54 3PZ 0.00035 -0.00060 -0.00105 -0.00013 0.00014 55 4XX 0.00002 -0.00007 -0.00004 0.00000 0.00006 56 4YY -0.00007 0.00005 0.00005 -0.00002 -0.00012 57 4ZZ 0.00002 -0.00001 -0.00008 0.00001 0.00007 58 4XY 0.00001 -0.00005 0.00002 -0.00001 -0.00001 59 4XZ -0.00010 0.00007 0.00021 0.00000 -0.00030 60 4YZ -0.00006 0.00016 -0.00025 -0.00021 -0.00003 61 5 C 1S 0.00035 -0.00140 0.00072 0.00063 0.00069 62 2S -0.00117 0.00255 -0.00164 -0.00162 -0.00117 63 2PX -0.00135 0.00302 -0.00093 -0.00050 -0.00100 64 2PY 0.00073 -0.00082 0.00169 0.00118 0.00121 65 2PZ 0.00248 -0.00621 0.00383 0.00700 0.00297 66 3S -0.00220 0.00336 -0.00319 -0.00197 -0.00227 67 3PX -0.00053 0.00140 0.00013 -0.00003 -0.00049 68 3PY -0.00015 -0.00043 0.00169 0.00029 0.00077 69 3PZ 0.00100 -0.00357 0.00269 0.00335 0.00135 70 4XX 0.00004 -0.00023 0.00010 0.00020 0.00014 71 4YY 0.00027 -0.00002 0.00003 0.00016 -0.00007 72 4ZZ -0.00027 0.00011 0.00002 -0.00030 -0.00009 73 4XY 0.00004 -0.00010 0.00004 0.00002 0.00007 74 4XZ 0.00005 0.00010 -0.00034 0.00018 0.00006 75 4YZ 0.00013 0.00014 -0.00003 -0.00016 -0.00013 76 6 C 1S 0.00121 0.00010 -0.00390 0.00261 0.00197 77 2S -0.00292 -0.00025 0.00699 -0.00534 -0.00366 78 2PX -0.00335 -0.00041 0.00762 -0.00563 -0.00631 79 2PY -0.01093 0.00007 -0.00295 -0.00518 0.00149 80 2PZ 0.00182 0.00796 -0.00643 -0.00417 -0.00194 81 3S -0.00273 -0.00103 0.00955 -0.00354 -0.00349 82 3PX -0.00162 0.00077 0.00381 -0.00217 -0.00296 83 3PY -0.00412 -0.00084 -0.00054 -0.00143 0.00098 84 3PZ 0.00095 0.00308 -0.00333 -0.00194 -0.00135 85 4XX -0.00026 -0.00029 -0.00011 -0.00012 0.00054 86 4YY 0.00072 -0.00006 0.00036 0.00035 -0.00019 87 4ZZ -0.00022 0.00027 -0.00056 -0.00007 -0.00020 88 4XY 0.00000 -0.00018 0.00028 -0.00015 -0.00013 89 4XZ 0.00008 0.00018 0.00005 0.00033 0.00039 90 4YZ 0.00002 0.00038 -0.00015 -0.00016 0.00008 91 7 H 1S -0.00144 -0.00363 -0.01325 -0.00579 0.00660 92 2S -0.00130 -0.00059 -0.01229 -0.00378 0.00606 93 8 H 1S 0.00121 0.00125 0.00831 -0.00019 -0.00405 94 2S -0.00164 0.00186 0.00870 -0.00062 -0.00415 95 9 H 1S -0.00105 -0.00035 0.00167 0.00021 -0.00090 96 2S -0.00100 -0.00063 0.00207 0.00024 -0.00121 97 10 H 1S -0.00042 0.00039 0.00008 -0.00044 -0.00102 98 2S -0.00073 0.00031 0.00060 -0.00064 -0.00048 99 11 H 1S -0.00054 0.00032 -0.00060 0.00151 0.00024 100 2S -0.00033 -0.00035 -0.00064 0.00176 0.00152 101 12 H 1S 0.00652 -0.00047 0.00497 0.00185 -0.00252 102 2S 0.00677 -0.00090 0.00317 0.00308 -0.00153 103 13 C 1S -0.00002 -0.00014 -0.00006 -0.00009 -0.00011 104 2S -0.00014 0.00023 0.00015 0.00006 0.00036 105 2PX -0.00037 0.00008 0.00021 0.00035 0.00049 106 2PY -0.00032 -0.00041 0.00063 -0.00042 -0.00058 107 2PZ 0.00007 0.00008 -0.00028 -0.00014 -0.00056 108 3S -0.00013 0.00024 0.00006 0.00017 0.00021 109 3PX 0.00000 -0.00002 0.00007 0.00014 0.00013 110 3PY -0.00009 -0.00010 0.00050 -0.00012 -0.00029 111 3PZ 0.00018 0.00044 -0.00025 -0.00029 -0.00060 112 4XX 0.00008 0.00008 -0.00004 -0.00010 -0.00006 113 4YY -0.00005 -0.00002 0.00004 0.00007 0.00005 114 4ZZ -0.00003 -0.00005 -0.00001 0.00001 0.00003 115 4XY -0.00004 -0.00007 -0.00006 0.00001 0.00008 116 4XZ -0.00001 -0.00001 0.00001 0.00000 0.00002 117 4YZ -0.00001 -0.00002 -0.00004 0.00005 0.00011 118 14 C 1S 0.00020 -0.00024 0.00003 -0.00052 -0.00118 119 2S -0.00083 -0.00029 -0.00018 0.00169 0.00256 120 2PX -0.00310 -0.00309 0.00045 0.00192 0.00367 121 2PY 0.00061 0.00006 0.00014 -0.00004 -0.00244 122 2PZ -0.00059 -0.00230 -0.00041 0.00018 0.00263 123 3S -0.00171 0.00065 -0.00122 0.00120 0.00407 124 3PX -0.00110 -0.00090 -0.00010 0.00113 0.00070 125 3PY -0.00038 0.00040 -0.00008 -0.00064 -0.00202 126 3PZ -0.00040 -0.00035 -0.00128 -0.00036 0.00174 127 4XX -0.00022 -0.00020 0.00027 -0.00018 -0.00021 128 4YY 0.00028 -0.00003 0.00006 0.00014 0.00000 129 4ZZ 0.00001 0.00031 -0.00019 -0.00014 0.00004 130 4XY -0.00009 0.00009 -0.00011 -0.00012 -0.00011 131 4XZ -0.00021 -0.00007 -0.00001 0.00000 0.00023 132 4YZ -0.00011 0.00008 -0.00002 -0.00001 0.00002 133 15 C 1S -0.00004 -0.00010 -0.00033 -0.00031 -0.00004 134 2S 0.00027 0.00030 0.00100 0.00039 -0.00001 135 2PX -0.00029 -0.00006 0.00053 0.00069 -0.00017 136 2PY -0.00139 0.00028 0.00116 -0.00102 0.00093 137 2PZ 0.00026 0.00000 0.00060 -0.00006 -0.00061 138 3S 0.00135 -0.00041 0.00355 0.00169 0.00106 139 3PX -0.00012 0.00004 -0.00040 0.00017 -0.00056 140 3PY -0.00136 0.00019 0.00083 -0.00074 0.00103 141 3PZ -0.00014 0.00000 0.00143 0.00025 0.00000 142 4XX 0.00010 -0.00002 -0.00042 -0.00008 -0.00001 143 4YY -0.00005 -0.00003 0.00016 0.00008 0.00003 144 4ZZ -0.00007 0.00006 0.00019 -0.00003 0.00006 145 4XY 0.00006 0.00008 0.00012 -0.00002 -0.00013 146 4XZ -0.00003 0.00000 0.00013 0.00005 0.00003 147 4YZ 0.00004 0.00006 0.00006 0.00000 -0.00017 148 16 H 1S -0.00011 -0.00016 -0.00005 0.00008 0.00003 149 2S -0.00024 -0.00075 0.00008 0.00032 0.00037 150 17 H 1S -0.00017 0.00185 -0.00038 0.00000 -0.00001 151 2S -0.00021 0.00241 -0.00133 -0.00107 -0.00112 152 18 H 1S -0.00052 0.00005 0.00060 0.00000 0.00094 153 2S -0.00076 0.00010 0.00032 -0.00007 0.00048 154 19 H 1S 0.00034 0.00022 -0.00013 -0.00037 -0.00028 155 2S 0.00054 0.00032 -0.00025 -0.00051 -0.00061 156 20 H 1S 0.00027 -0.00025 -0.00123 -0.00014 0.00042 157 2S 0.00027 -0.00029 -0.00204 -0.00021 0.00220 158 21 H 1S 0.00039 -0.00230 0.00140 0.00102 0.00065 159 2S 0.00022 -0.00241 0.00318 0.00084 0.00078 160 22 O 1S 0.00011 0.00013 -0.00015 0.00009 0.00035 161 2S -0.00011 0.00013 0.00031 -0.00025 -0.00057 162 2PX 0.00142 0.00177 0.00041 -0.00175 -0.00246 163 2PY 0.00056 0.00086 0.00006 0.00027 0.00047 164 2PZ 0.00063 0.00133 0.00035 -0.00028 -0.00095 165 3S -0.00049 -0.00072 0.00107 -0.00002 -0.00264 166 3PX 0.00089 0.00106 0.00050 -0.00105 -0.00231 167 3PY 0.00043 0.00049 0.00011 0.00022 0.00020 168 3PZ 0.00068 0.00123 0.00036 -0.00038 -0.00076 169 4XX 0.00002 0.00002 -0.00005 0.00001 0.00018 170 4YY 0.00004 0.00006 0.00003 0.00000 0.00008 171 4ZZ -0.00003 0.00008 0.00000 -0.00005 0.00003 172 4XY 0.00007 0.00007 0.00002 -0.00005 -0.00012 173 4XZ 0.00000 -0.00003 0.00000 -0.00001 0.00002 174 4YZ -0.00001 0.00005 0.00001 -0.00001 0.00001 175 23 O 1S -0.00007 0.00004 0.00036 0.00003 0.00003 176 2S 0.00007 -0.00009 -0.00069 -0.00007 0.00015 177 2PX 0.00038 0.00034 -0.00170 -0.00073 0.00065 178 2PY 0.00037 0.00028 0.00008 0.00053 0.00003 179 2PZ -0.00009 0.00012 0.00014 0.00026 0.00064 180 3S 0.00035 0.00006 -0.00294 -0.00027 -0.00096 181 3PX 0.00026 0.00019 -0.00182 -0.00058 0.00018 182 3PY 0.00033 0.00013 0.00025 0.00052 0.00016 183 3PZ -0.00002 0.00012 0.00018 0.00015 0.00072 184 4XX -0.00002 0.00002 0.00012 -0.00001 0.00005 185 4YY -0.00002 -0.00001 0.00007 0.00000 0.00006 186 4ZZ -0.00005 -0.00001 0.00006 0.00002 0.00011 187 4XY -0.00006 -0.00001 0.00010 0.00002 0.00001 188 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 189 4YZ 0.00003 0.00000 -0.00001 0.00000 -0.00006 16 17 18 19 20 16 2 C 1S 2.05400 17 2S -0.06268 0.32459 18 2PX -0.00303 -0.00028 0.39150 19 2PY 0.00246 -0.00475 0.00662 0.42447 20 2PZ 0.00138 0.00186 -0.02664 -0.00414 0.35114 21 3S -0.17256 0.26702 0.00479 0.02192 -0.00618 22 3PX 0.00391 0.00385 0.15711 -0.00984 0.03968 23 3PY -0.00389 0.02322 -0.01828 0.13335 0.00419 24 3PZ -0.00140 -0.00146 0.04070 0.00279 0.21642 25 4XX -0.01715 -0.00315 -0.00116 0.01404 -0.00028 26 4YY -0.01790 -0.00074 0.00436 -0.01044 -0.00193 27 4ZZ -0.01234 -0.01296 -0.00018 0.00346 0.00090 28 4XY -0.00246 0.00481 0.01187 0.00403 -0.01228 29 4XZ 0.00355 -0.00720 -0.00020 -0.00813 -0.00096 30 4YZ 0.00116 -0.00238 -0.01235 -0.00201 -0.00676 31 3 C 1S 0.01179 -0.02285 0.05018 -0.02566 -0.02582 32 2S -0.01945 0.03533 -0.09958 0.05669 0.05226 33 2PX -0.05693 0.11870 -0.20244 0.12422 0.12643 34 2PY 0.02738 -0.05230 0.09730 -0.05169 -0.05111 35 2PZ 0.02804 -0.06078 0.12446 -0.06152 -0.01395 36 3S -0.00548 0.01791 -0.11592 0.03046 0.05841 37 3PX -0.01240 0.03107 -0.07992 0.06390 0.05460 38 3PY 0.01089 -0.02312 0.04490 -0.00695 -0.02282 39 3PZ 0.00566 -0.01567 0.04487 -0.03057 -0.00944 40 4XX -0.00373 0.00682 0.00322 0.00627 0.00705 41 4YY 0.00122 -0.00247 0.00162 -0.00912 -0.00078 42 4ZZ 0.00084 -0.00238 0.00128 0.00014 -0.00932 43 4XY 0.00385 -0.00745 0.00771 0.00294 -0.00630 44 4XZ 0.00407 -0.00784 0.00830 -0.00580 0.00293 45 4YZ -0.00205 0.00403 -0.00653 -0.00130 -0.00094 46 4 C 1S -0.00289 0.00498 -0.00430 0.00188 0.01067 47 2S 0.00454 -0.01389 0.01180 -0.00464 -0.02718 48 2PX 0.00706 -0.01962 0.01281 -0.00865 -0.01205 49 2PY 0.00106 -0.00356 0.00216 0.00164 -0.00292 50 2PZ -0.00893 0.02428 -0.03449 0.00611 0.01231 51 3S 0.01138 -0.01697 0.01033 0.00010 -0.06671 52 3PX 0.00703 -0.01002 0.00471 -0.01358 0.00371 53 3PY 0.00125 -0.00673 0.00339 -0.00031 -0.02334 54 3PZ -0.00879 0.01582 -0.03197 -0.00333 0.01011 55 4XX -0.00108 0.00178 -0.00118 0.00098 0.00227 56 4YY 0.00024 -0.00102 0.00137 -0.00133 -0.00356 57 4ZZ -0.00041 0.00034 -0.00222 0.00212 0.00207 58 4XY 0.00022 -0.00064 0.00005 0.00033 -0.00017 59 4XZ 0.00167 -0.00393 0.00592 -0.00294 -0.00763 60 4YZ -0.00023 0.00088 -0.00283 0.00131 -0.00074 61 5 C 1S -0.00193 0.00375 0.00201 -0.00190 0.01491 62 2S 0.00376 -0.00608 -0.00744 0.00446 -0.03350 63 2PX 0.00121 -0.00331 -0.00821 0.00492 -0.02145 64 2PY 0.00363 -0.00793 0.01998 -0.00791 0.00085 65 2PZ -0.00523 0.00790 0.01628 -0.01291 0.05384 66 3S 0.00692 -0.01568 -0.01084 0.01110 -0.07485 67 3PX -0.00122 -0.00014 0.00260 -0.00515 -0.00649 68 3PY 0.00240 -0.00682 0.02235 -0.00423 0.01077 69 3PZ -0.00349 0.00577 0.00855 -0.01263 0.03010 70 4XX -0.00033 0.00051 0.00082 -0.00004 0.00328 71 4YY -0.00017 0.00027 -0.00054 -0.00136 -0.00210 72 4ZZ 0.00045 -0.00070 -0.00036 0.00222 -0.00030 73 4XY -0.00002 -0.00021 0.00098 -0.00105 0.00103 74 4XZ -0.00006 0.00023 -0.00117 -0.00039 -0.00318 75 4YZ -0.00019 0.00085 -0.00135 -0.00023 -0.00109 76 6 C 1S -0.00327 0.00742 -0.00497 -0.01014 0.00207 77 2S 0.00880 -0.01835 0.01242 0.03037 -0.00732 78 2PX 0.00949 -0.02787 0.00600 0.03378 -0.02106 79 2PY 0.01219 -0.02665 0.00700 0.03439 -0.00298 80 2PZ -0.00501 0.01502 -0.02592 -0.01562 -0.03045 81 3S 0.00314 -0.01258 0.04361 0.02195 -0.00297 82 3PX 0.00762 -0.01725 0.01548 0.03569 -0.01537 83 3PY 0.00225 -0.00833 0.00745 -0.00189 0.00705 84 3PZ -0.00435 0.00989 -0.02580 -0.01588 -0.01920 85 4XX 0.00051 -0.00114 0.00463 0.00155 0.00778 86 4YY -0.00150 0.00352 -0.00149 -0.00691 0.00065 87 4ZZ 0.00046 -0.00086 -0.00316 0.00174 -0.00844 88 4XY -0.00120 0.00225 -0.00071 -0.00607 0.00143 89 4XZ -0.00020 0.00064 0.00325 -0.00013 0.00651 90 4YZ 0.00062 -0.00107 0.00114 0.00301 0.00095 91 7 H 1S 0.01320 -0.02667 -0.01733 0.04299 0.00901 92 2S 0.01604 -0.02654 -0.04733 0.07786 0.02252 93 8 H 1S -0.06269 0.11750 0.19262 0.15420 -0.09485 94 2S -0.01614 0.03036 0.17590 0.13001 -0.08547 95 9 H 1S 0.00910 -0.01805 0.01758 -0.03300 -0.00978 96 2S 0.00921 -0.01746 0.02834 -0.06005 -0.01612 97 10 H 1S 0.00363 -0.01011 0.00548 -0.00453 -0.01994 98 2S 0.00399 -0.00995 0.02048 0.00120 -0.00796 99 11 H 1S -0.00054 0.00087 -0.00570 0.00267 -0.00375 100 2S -0.00086 0.00173 0.00197 0.00750 0.01753 101 12 H 1S -0.00791 0.01668 -0.00139 -0.02922 0.00042 102 2S -0.01080 0.02234 -0.00877 -0.05349 0.00562 103 13 C 1S -0.00033 0.00022 -0.00126 0.00142 0.00020 104 2S 0.00092 -0.00168 0.00427 -0.00085 0.00155 105 2PX 0.00180 -0.00340 0.00724 -0.00288 0.00204 106 2PY 0.00331 -0.00527 0.00898 -0.00407 -0.00700 107 2PZ 0.00010 0.00006 -0.00453 0.00073 -0.00888 108 3S 0.00116 -0.00176 0.00630 -0.01151 -0.00490 109 3PX -0.00071 0.00113 -0.00074 -0.00569 0.00051 110 3PY 0.00167 -0.00375 0.00654 -0.00237 -0.00362 111 3PZ -0.00097 0.00163 -0.00865 0.00177 -0.00631 112 4XX -0.00048 0.00108 -0.00217 0.00107 0.00000 113 4YY 0.00036 -0.00096 0.00180 -0.00027 0.00087 114 4ZZ 0.00017 -0.00026 0.00074 -0.00012 -0.00054 115 4XY -0.00013 0.00066 -0.00064 0.00041 0.00103 116 4XZ 0.00007 -0.00023 0.00050 0.00024 0.00054 117 4YZ -0.00029 0.00038 -0.00037 0.00043 0.00130 118 14 C 1S -0.00171 0.00302 -0.01050 -0.00238 -0.01215 119 2S 0.00267 -0.00471 0.02355 0.00465 0.03158 120 2PX 0.00573 -0.01046 0.03003 0.01225 0.03350 121 2PY 0.00364 -0.00880 0.00944 -0.00624 -0.01930 122 2PZ 0.00121 0.00000 0.01249 0.00464 0.02164 123 3S 0.00724 -0.01248 0.04058 0.01428 0.05429 124 3PX 0.00143 -0.00527 0.00619 0.00618 -0.00361 125 3PY 0.00292 -0.00780 -0.00076 -0.00136 -0.02883 126 3PZ 0.00413 -0.00344 0.00371 0.01526 0.01510 127 4XX 0.00017 -0.00055 -0.00210 0.00173 -0.00293 128 4YY -0.00014 0.00042 0.00138 -0.00155 0.00187 129 4ZZ -0.00016 0.00031 -0.00027 0.00047 0.00038 130 4XY 0.00002 -0.00050 -0.00068 -0.00005 -0.00192 131 4XZ 0.00045 -0.00054 0.00222 0.00087 0.00297 132 4YZ 0.00028 -0.00057 0.00082 0.00057 0.00009 133 15 C 1S -0.00387 0.00646 -0.01410 0.00316 -0.00119 134 2S 0.00749 -0.01575 0.03433 -0.00844 0.00310 135 2PX 0.00791 -0.02330 0.02222 -0.00391 -0.01248 136 2PY 0.00302 -0.00674 0.01233 -0.00287 -0.00167 137 2PZ 0.00382 -0.00613 0.01801 -0.00390 -0.01684 138 3S 0.01284 -0.02408 0.07863 -0.00466 0.03076 139 3PX 0.00783 -0.00828 -0.00101 0.00084 -0.01745 140 3PY 0.00255 -0.00762 0.02025 -0.00389 0.01105 141 3PZ 0.00156 -0.00810 0.03150 0.01145 -0.00389 142 4XX -0.00213 0.00447 -0.01152 0.00425 -0.00014 143 4YY 0.00031 -0.00125 0.00414 -0.00160 0.00133 144 4ZZ 0.00035 -0.00153 0.00456 -0.00060 0.00091 145 4XY 0.00040 -0.00096 0.00141 -0.00092 -0.00156 146 4XZ 0.00116 -0.00243 0.00354 -0.00090 0.00047 147 4YZ -0.00003 -0.00016 0.00011 -0.00092 -0.00227 148 16 H 1S 0.00080 -0.00081 0.00180 -0.00090 -0.00302 149 2S 0.00129 -0.00188 0.00655 0.00040 0.00086 150 17 H 1S -0.00019 0.00004 -0.00119 0.00139 0.00247 151 2S 0.00091 -0.00174 -0.01304 0.00764 -0.02104 152 18 H 1S 0.00187 -0.00541 0.01394 -0.00130 0.01523 153 2S 0.00090 -0.00408 0.00963 0.00843 0.00001 154 19 H 1S -0.00200 0.00420 -0.00883 0.00318 -0.00026 155 2S -0.00364 0.00725 -0.01711 0.00412 -0.00175 156 20 H 1S -0.00777 0.01915 -0.02530 0.01287 0.01604 157 2S -0.01015 0.02792 -0.03859 0.01836 0.05537 158 21 H 1S -0.00038 -0.00004 0.00897 -0.00157 0.02115 159 2S 0.00016 -0.00284 0.02542 -0.00372 0.04046 160 22 O 1S -0.00025 0.00110 0.00119 -0.00027 0.00413 161 2S 0.00096 -0.00324 -0.00116 0.00140 -0.00616 162 2PX -0.00242 0.00361 -0.02380 0.00031 -0.02764 163 2PY -0.00238 0.00164 -0.00484 -0.00098 0.00006 164 2PZ -0.00015 -0.00183 -0.00183 -0.00043 -0.00231 165 3S 0.00031 -0.00517 -0.00964 -0.00012 -0.03690 166 3PX -0.00243 0.00280 -0.01973 -0.00224 -0.02933 167 3PY -0.00214 0.00227 -0.00675 0.00042 -0.00131 168 3PZ -0.00020 -0.00106 0.00023 -0.00052 0.00076 169 4XX -0.00003 0.00017 0.00065 0.00019 0.00230 170 4YY 0.00004 -0.00004 0.00037 0.00005 0.00132 171 4ZZ 0.00029 -0.00050 0.00071 0.00044 0.00078 172 4XY -0.00008 0.00009 -0.00065 -0.00016 -0.00126 173 4XZ 0.00002 -0.00005 0.00034 -0.00004 0.00025 174 4YZ 0.00002 -0.00017 0.00015 0.00022 0.00021 175 23 O 1S 0.00131 -0.00325 0.00792 -0.00276 0.00031 176 2S -0.00367 0.00742 -0.01462 0.00730 0.00301 177 2PX -0.01074 0.02803 -0.04570 0.01872 0.01298 178 2PY -0.00079 -0.00592 0.00507 0.00053 0.00388 179 2PZ -0.00083 -0.00104 0.00132 0.00256 0.01806 180 3S -0.00364 0.01690 -0.06027 0.01235 -0.01716 181 3PX -0.00734 0.02206 -0.04491 0.01188 0.00259 182 3PY -0.00037 -0.00503 0.00921 -0.00089 0.00488 183 3PZ -0.00195 0.00079 0.00281 0.00305 0.01965 184 4XX 0.00009 -0.00081 0.00288 -0.00047 0.00075 185 4YY -0.00034 -0.00004 0.00106 0.00004 0.00110 186 4ZZ -0.00029 -0.00056 0.00165 0.00056 0.00173 187 4XY 0.00039 -0.00135 0.00213 -0.00061 -0.00034 188 4XZ -0.00005 -0.00014 0.00043 -0.00005 0.00005 189 4YZ 0.00003 0.00011 -0.00026 -0.00031 -0.00086 21 22 23 24 25 21 3S 0.27815 22 3PX -0.01288 0.07859 23 3PY 0.01704 -0.01037 0.05706 24 3PZ 0.00125 0.04550 0.00104 0.14466 25 4XX -0.00096 -0.00033 0.00329 0.00000 0.00096 26 4YY -0.00163 0.00162 -0.00238 -0.00059 -0.00037 27 4ZZ -0.00892 -0.00049 -0.00013 0.00034 0.00027 28 4XY 0.00667 0.00220 0.00024 -0.00565 0.00003 29 4XZ -0.00706 0.00020 -0.00242 -0.00035 -0.00021 30 4YZ -0.00228 -0.00610 -0.00013 -0.00631 -0.00011 31 3 C 1S 0.02296 -0.00246 -0.00510 0.00085 -0.00329 32 2S -0.00128 -0.01895 0.00337 0.01038 0.00623 33 2PX 0.11261 -0.08130 0.07899 0.04555 -0.00268 34 2PY -0.09435 0.03853 0.00791 -0.02077 -0.00683 35 2PZ -0.02182 0.03078 -0.04388 -0.00302 -0.00629 36 3S -0.05405 -0.00881 -0.00535 0.00600 0.00643 37 3PX 0.02515 -0.02847 0.03444 0.01993 -0.00057 38 3PY -0.01686 0.00931 0.00417 -0.00576 -0.00276 39 3PZ 0.00859 0.00533 -0.01768 -0.00287 -0.00314 40 4XX 0.00766 0.00208 0.00282 0.00569 0.00025 41 4YY -0.00636 0.00145 -0.00153 -0.00078 -0.00056 42 4ZZ 0.00108 -0.00164 -0.00120 -0.00576 -0.00001 43 4XY -0.00672 0.00274 -0.00053 -0.00272 0.00032 44 4XZ -0.00795 0.00496 -0.00382 0.00317 0.00009 45 4YZ 0.00278 -0.00232 0.00059 -0.00110 0.00012 46 4 C 1S 0.00864 -0.00346 0.00139 0.01151 -0.00016 47 2S -0.00551 0.00073 -0.00974 -0.02233 -0.00050 48 2PX -0.02704 0.01242 -0.02069 -0.01263 -0.00068 49 2PY 0.00569 -0.00631 0.00098 -0.00351 0.00060 50 2PZ 0.00227 -0.00418 0.03621 0.01512 0.00009 51 3S 0.01102 -0.00959 -0.01547 -0.04639 -0.00044 52 3PX -0.01290 0.00616 -0.01235 0.00011 -0.00070 53 3PY -0.01044 -0.00302 0.00199 -0.01667 0.00007 54 3PZ -0.00875 -0.00130 0.01388 0.00481 0.00064 55 4XX 0.00171 -0.00028 0.00186 0.00178 0.00002 56 4YY -0.00243 0.00040 0.00021 -0.00208 -0.00017 57 4ZZ 0.00058 -0.00049 -0.00087 0.00071 0.00030 58 4XY -0.00103 0.00045 -0.00075 -0.00034 -0.00002 59 4XZ -0.00415 0.00223 -0.00251 -0.00402 0.00007 60 4YZ -0.00028 -0.00085 0.00191 -0.00093 0.00008 61 5 C 1S 0.00400 0.00343 -0.00185 0.01079 0.00015 62 2S -0.01697 -0.00507 0.00848 -0.02582 -0.00022 63 2PX -0.00254 -0.01134 0.01112 -0.01691 -0.00001 64 2PY -0.01669 0.01424 -0.00553 0.00343 -0.00143 65 2PZ 0.05773 0.00121 -0.02934 0.05385 0.00026 66 3S -0.03353 -0.01283 0.01699 -0.05320 -0.00093 67 3PX -0.00131 -0.00098 0.00247 -0.00504 -0.00014 68 3PY -0.01588 0.01456 -0.00041 0.00999 -0.00101 69 3PZ 0.02801 0.00091 -0.01657 0.02963 -0.00010 70 4XX 0.00235 0.00017 -0.00084 0.00290 0.00005 71 4YY 0.00138 -0.00038 -0.00138 -0.00156 -0.00005 72 4ZZ -0.00258 0.00007 0.00191 -0.00047 0.00007 73 4XY -0.00065 0.00106 -0.00109 0.00068 -0.00003 74 4XZ -0.00014 -0.00078 0.00043 -0.00225 0.00001 75 4YZ -0.00026 -0.00013 0.00112 -0.00104 -0.00003 76 6 C 1S -0.00296 0.00467 -0.00112 -0.00264 -0.00004 77 2S -0.02633 0.00530 0.01571 -0.00326 0.00006 78 2PX 0.00963 -0.01959 -0.00372 -0.00849 0.00044 79 2PY -0.09537 0.00848 0.04566 -0.00377 0.00016 80 2PZ -0.01391 -0.00449 0.01447 -0.04032 -0.00016 81 3S -0.02020 0.01799 0.00350 0.00660 0.00010 82 3PX 0.00345 -0.00547 0.00390 -0.00451 0.00125 83 3PY -0.03604 0.00730 0.00644 0.00477 0.00021 84 3PZ -0.00079 -0.00961 0.00592 -0.02331 -0.00033 85 4XX -0.00170 0.00262 0.00073 0.00607 0.00001 86 4YY 0.00639 -0.00054 -0.00400 0.00017 -0.00019 87 4ZZ -0.00203 -0.00253 0.00189 -0.00604 0.00004 88 4XY 0.00230 -0.00051 -0.00189 0.00088 -0.00026 89 4XZ -0.00021 0.00281 0.00041 0.00456 0.00006 90 4YZ -0.00166 0.00098 0.00121 0.00017 0.00009 91 7 H 1S -0.04593 -0.00297 0.02236 0.00147 0.00150 92 2S -0.04419 -0.01166 0.03624 0.00471 0.00295 93 8 H 1S 0.11584 0.06125 0.04353 -0.02993 0.00404 94 2S 0.04426 0.05407 0.02567 -0.02534 0.00420 95 9 H 1S -0.06395 0.01667 0.00172 -0.00933 -0.00299 96 2S -0.05661 0.01749 -0.00269 -0.01034 -0.00463 97 10 H 1S -0.01744 0.00666 -0.00310 -0.01372 0.00015 98 2S -0.01823 0.01460 -0.00114 -0.00149 0.00090 99 11 H 1S 0.01511 -0.01028 0.00108 0.00044 0.00038 100 2S 0.01456 -0.00309 0.00193 0.01509 0.00069 101 12 H 1S 0.05711 -0.00345 -0.03047 0.00148 -0.00069 102 2S 0.05662 -0.00384 -0.03859 0.00251 -0.00115 103 13 C 1S 0.00292 -0.00195 0.00103 0.00015 -0.00010 104 2S -0.00665 0.00395 -0.00306 0.00181 0.00037 105 2PX -0.01910 0.00929 -0.00826 0.00169 0.00062 106 2PY -0.02178 0.01305 -0.00335 -0.00691 0.00041 107 2PZ -0.00632 -0.00229 -0.00097 -0.00956 -0.00049 108 3S -0.00629 0.00392 -0.00661 -0.00218 0.00016 109 3PX -0.00099 0.00036 -0.00335 0.00061 -0.00002 110 3PY 0.00103 0.00040 -0.00360 -0.00016 0.00021 111 3PZ 0.00980 -0.00865 0.00316 -0.00607 -0.00066 112 4XX 0.00393 -0.00216 0.00139 -0.00003 -0.00013 113 4YY 0.00010 0.00074 -0.00002 0.00101 0.00011 114 4ZZ -0.00429 0.00168 -0.00111 -0.00079 0.00004 115 4XY -0.00114 0.00058 0.00146 0.00047 -0.00006 116 4XZ 0.00091 -0.00010 0.00041 0.00052 0.00003 117 4YZ 0.00362 -0.00203 0.00076 0.00184 -0.00007 118 14 C 1S 0.00572 -0.00564 -0.00405 -0.01050 -0.00012 119 2S -0.00586 0.01193 0.00575 0.02606 0.00006 120 2PX -0.04519 0.03170 0.01738 0.02776 0.00108 121 2PY -0.00647 -0.00034 -0.00121 -0.01479 -0.00109 122 2PZ -0.01892 0.01422 0.00384 0.01648 -0.00016 123 3S -0.02401 0.02239 0.02293 0.04346 -0.00004 124 3PX -0.00502 0.00228 0.00541 0.00086 0.00046 125 3PY -0.00571 -0.00851 0.00376 -0.01937 -0.00103 126 3PZ -0.01477 0.00791 0.01007 0.01041 0.00057 127 4XX 0.00011 -0.00231 -0.00022 -0.00138 -0.00001 128 4YY 0.00034 0.00179 -0.00101 0.00103 0.00003 129 4ZZ 0.00056 -0.00013 0.00094 -0.00028 0.00001 130 4XY -0.00082 -0.00027 -0.00044 -0.00144 0.00020 131 4XZ -0.00423 0.00260 0.00164 0.00201 0.00004 132 4YZ -0.00109 0.00044 0.00008 0.00038 0.00018 133 15 C 1S 0.01379 -0.01495 0.00667 -0.00343 -0.00164 134 2S -0.02981 0.03250 -0.01121 0.00857 0.00333 135 2PX -0.01794 0.01711 -0.02744 0.00377 0.00827 136 2PY -0.01091 0.00934 -0.00536 0.00721 0.00204 137 2PZ -0.02378 0.01823 -0.01023 -0.00603 0.00467 138 3S -0.01262 0.04972 -0.02505 0.03392 0.00343 139 3PX -0.00032 -0.00110 -0.00334 -0.00600 0.00264 140 3PY -0.01313 0.01085 -0.00018 0.01373 0.00070 141 3PZ -0.00408 0.01376 -0.00457 0.00461 0.00216 142 4XX -0.00037 -0.00288 0.00191 -0.00246 0.00021 143 4YY -0.00046 0.00097 0.00002 0.00153 -0.00023 144 4ZZ 0.00214 0.00047 -0.00049 0.00153 -0.00015 145 4XY -0.00183 0.00107 -0.00141 -0.00087 0.00016 146 4XZ -0.00314 0.00255 -0.00319 0.00059 0.00045 147 4YZ 0.00037 -0.00058 -0.00013 -0.00134 0.00003 148 16 H 1S -0.01734 0.00573 -0.00495 -0.00434 0.00009 149 2S -0.03030 0.01335 -0.00724 -0.00170 0.00060 150 17 H 1S 0.00731 -0.00274 0.00182 0.00163 0.00073 151 2S 0.00271 -0.00878 0.00463 -0.01679 0.00113 152 18 H 1S 0.00534 0.00467 0.00006 0.01324 -0.00127 153 2S 0.01675 -0.00650 0.00405 0.00322 -0.00173 154 19 H 1S 0.01964 -0.00990 0.00682 0.00018 -0.00051 155 2S 0.03040 -0.01710 0.00971 -0.00143 -0.00095 156 20 H 1S 0.02127 -0.01328 0.02403 0.01042 0.00039 157 2S 0.03279 -0.01713 0.03132 0.03561 0.00005 158 21 H 1S 0.01217 0.00493 -0.01199 0.01899 0.00034 159 2S 0.01052 0.01542 -0.01649 0.03226 0.00045 160 22 O 1S -0.00416 0.00247 0.00237 0.00262 -0.00007 161 2S 0.00982 -0.00543 -0.00616 -0.00297 0.00028 162 2PX 0.03435 -0.02424 -0.01141 -0.02260 -0.00028 163 2PY 0.03532 -0.02461 -0.01085 0.01096 0.00010 164 2PZ 0.01523 0.00023 0.00292 -0.00787 0.00002 165 3S 0.01845 -0.01607 -0.00809 -0.02378 -0.00007 166 3PX 0.02592 -0.01990 -0.00974 -0.02264 -0.00026 167 3PY 0.02889 -0.01990 -0.00723 0.00667 0.00004 168 3PZ 0.01374 0.00027 0.00127 -0.00416 -0.00001 169 4XX 0.00044 0.00054 0.00040 0.00161 0.00002 170 4YY 0.00068 -0.00038 -0.00053 0.00140 0.00002 171 4ZZ -0.00147 0.00091 0.00015 0.00040 0.00008 172 4XY 0.00158 -0.00121 -0.00062 -0.00090 -0.00006 173 4XZ -0.00054 0.00053 0.00013 0.00005 0.00000 174 4YZ 0.00036 0.00015 0.00008 0.00003 0.00005 175 23 O 1S -0.00263 0.00349 -0.00618 0.00124 0.00025 176 2S -0.00080 -0.00257 0.01401 -0.00099 -0.00048 177 2PX 0.04669 -0.03137 0.03725 0.00797 -0.00343 178 2PY 0.05802 -0.02942 0.00029 0.01518 0.00023 179 2PZ 0.07123 -0.03085 0.01783 0.02824 -0.00045 180 3S 0.01810 -0.03043 0.02538 -0.01924 -0.00074 181 3PX 0.03701 -0.02979 0.02760 0.00024 -0.00244 182 3PY 0.03893 -0.01739 -0.00192 0.01256 0.00020 183 3PZ 0.05339 -0.02135 0.01536 0.02435 -0.00094 184 4XX -0.00022 0.00143 -0.00019 0.00124 0.00011 185 4YY -0.00365 0.00231 -0.00057 0.00017 0.00000 186 4ZZ -0.00021 0.00066 -0.00026 0.00131 -0.00002 187 4XY -0.00095 0.00083 -0.00138 0.00017 0.00016 188 4XZ 0.00116 -0.00047 -0.00006 0.00040 0.00005 189 4YZ -0.00212 0.00078 -0.00061 -0.00120 -0.00004 26 27 28 29 30 26 4YY 0.00082 27 4ZZ 0.00000 0.00083 28 4XY 0.00002 -0.00017 0.00151 29 4XZ 0.00027 0.00007 -0.00025 0.00051 30 4YZ -0.00001 0.00019 -0.00043 0.00004 0.00086 31 3 C 1S 0.00122 0.00010 0.00390 0.00261 -0.00197 32 2S -0.00292 -0.00025 -0.00699 -0.00534 0.00366 33 2PX -0.00335 -0.00041 -0.00762 -0.00563 0.00631 34 2PY 0.01093 -0.00008 -0.00295 0.00518 0.00149 35 2PZ 0.00182 0.00796 0.00643 -0.00417 0.00194 36 3S -0.00273 -0.00103 -0.00955 -0.00354 0.00349 37 3PX -0.00162 0.00077 -0.00381 -0.00217 0.00296 38 3PY 0.00412 0.00084 -0.00055 0.00143 0.00098 39 3PZ 0.00095 0.00309 0.00333 -0.00194 0.00135 40 4XX -0.00026 -0.00029 0.00011 -0.00012 -0.00054 41 4YY 0.00072 -0.00006 -0.00036 0.00035 0.00019 42 4ZZ -0.00022 0.00027 0.00056 -0.00007 0.00020 43 4XY 0.00000 0.00018 0.00028 0.00015 -0.00013 44 4XZ 0.00008 0.00018 -0.00005 0.00033 -0.00039 45 4YZ -0.00002 -0.00038 -0.00015 0.00016 0.00008 46 4 C 1S 0.00035 -0.00140 -0.00072 0.00063 -0.00069 47 2S -0.00117 0.00255 0.00164 -0.00162 0.00117 48 2PX -0.00135 0.00302 0.00093 -0.00050 0.00100 49 2PY -0.00073 0.00082 0.00169 -0.00118 0.00121 50 2PZ 0.00248 -0.00622 -0.00383 0.00700 -0.00297 51 3S -0.00220 0.00336 0.00319 -0.00197 0.00227 52 3PX -0.00053 0.00140 -0.00013 -0.00003 0.00049 53 3PY 0.00015 0.00043 0.00169 -0.00029 0.00077 54 3PZ 0.00100 -0.00357 -0.00269 0.00335 -0.00135 55 4XX 0.00004 -0.00023 -0.00010 0.00020 -0.00014 56 4YY 0.00027 -0.00002 -0.00003 0.00016 0.00007 57 4ZZ -0.00027 0.00011 -0.00002 -0.00030 0.00009 58 4XY -0.00004 0.00010 0.00004 -0.00002 0.00007 59 4XZ 0.00005 0.00010 0.00034 0.00018 -0.00006 60 4YZ -0.00013 -0.00014 -0.00003 0.00016 -0.00013 61 5 C 1S -0.00015 -0.00040 0.00000 -0.00005 -0.00026 62 2S 0.00033 0.00071 -0.00032 0.00021 0.00085 63 2PX -0.00051 0.00077 -0.00050 -0.00028 0.00041 64 2PY 0.00129 0.00018 -0.00026 0.00068 -0.00119 65 2PZ 0.00033 -0.00097 0.00104 0.00000 -0.00023 66 3S 0.00145 0.00120 -0.00035 0.00057 0.00253 67 3PX -0.00008 0.00018 -0.00006 0.00004 -0.00030 68 3PY 0.00151 -0.00023 -0.00029 0.00086 -0.00142 69 3PZ 0.00035 -0.00060 0.00105 -0.00013 -0.00014 70 4XX 0.00002 -0.00007 0.00004 0.00000 -0.00006 71 4YY -0.00007 0.00005 -0.00005 -0.00002 0.00012 72 4ZZ 0.00002 -0.00001 0.00008 0.00001 -0.00007 73 4XY -0.00001 0.00005 0.00002 0.00001 -0.00001 74 4XZ -0.00010 0.00007 -0.00021 0.00000 0.00030 75 4YZ 0.00006 -0.00016 -0.00025 0.00021 -0.00003 76 6 C 1S -0.00070 -0.00004 -0.00166 -0.00001 0.00088 77 2S 0.00139 0.00013 0.00340 0.00025 -0.00189 78 2PX 0.00288 -0.00045 0.00835 -0.00059 -0.00510 79 2PY 0.00286 0.00003 0.00492 0.00003 -0.00263 80 2PZ -0.00156 0.00008 -0.00518 0.00068 0.00067 81 3S 0.00087 0.00006 0.00551 -0.00036 -0.00276 82 3PX 0.00062 -0.00008 0.00399 -0.00040 -0.00264 83 3PY 0.00066 -0.00002 0.00269 -0.00042 -0.00128 84 3PZ -0.00031 -0.00046 -0.00235 0.00067 0.00073 85 4XX 0.00021 -0.00002 -0.00010 0.00001 -0.00033 86 4YY -0.00008 -0.00013 -0.00018 0.00005 0.00009 87 4ZZ -0.00003 0.00009 0.00003 0.00001 0.00036 88 4XY 0.00026 -0.00018 0.00023 0.00004 -0.00023 89 4XZ -0.00019 0.00003 -0.00033 0.00002 -0.00015 90 4YZ -0.00014 0.00014 -0.00025 -0.00004 -0.00009 91 7 H 1S 0.00121 0.00125 -0.00831 -0.00019 0.00405 92 2S -0.00164 0.00186 -0.00870 -0.00062 0.00415 93 8 H 1S -0.00144 -0.00363 0.01325 -0.00579 -0.00660 94 2S -0.00130 -0.00059 0.01229 -0.00377 -0.00606 95 9 H 1S 0.00651 -0.00047 -0.00497 0.00185 0.00252 96 2S 0.00677 -0.00090 -0.00317 0.00308 0.00153 97 10 H 1S -0.00054 0.00032 0.00060 0.00152 -0.00024 98 2S -0.00033 -0.00035 0.00064 0.00176 -0.00152 99 11 H 1S -0.00042 0.00039 -0.00008 -0.00044 0.00102 100 2S -0.00073 0.00031 -0.00060 -0.00064 0.00048 101 12 H 1S -0.00105 -0.00035 -0.00167 0.00021 0.00090 102 2S -0.00100 -0.00063 -0.00207 0.00024 0.00121 103 13 C 1S -0.00002 -0.00014 0.00006 -0.00009 0.00011 104 2S -0.00014 0.00023 -0.00015 0.00006 -0.00036 105 2PX -0.00037 0.00008 -0.00021 0.00035 -0.00049 106 2PY 0.00032 0.00041 0.00063 0.00042 -0.00058 107 2PZ 0.00007 0.00008 0.00028 -0.00014 0.00056 108 3S -0.00013 0.00024 -0.00006 0.00017 -0.00021 109 3PX 0.00000 -0.00002 -0.00007 0.00014 -0.00013 110 3PY 0.00009 0.00010 0.00050 0.00012 -0.00029 111 3PZ 0.00018 0.00044 0.00025 -0.00029 0.00060 112 4XX 0.00008 0.00008 0.00004 -0.00010 0.00006 113 4YY -0.00005 -0.00002 -0.00004 0.00007 -0.00005 114 4ZZ -0.00003 -0.00005 0.00001 0.00001 -0.00003 115 4XY 0.00004 0.00007 -0.00006 -0.00001 0.00008 116 4XZ -0.00001 -0.00001 -0.00001 0.00000 -0.00002 117 4YZ 0.00001 0.00002 -0.00004 -0.00005 0.00011 118 14 C 1S -0.00004 -0.00010 0.00034 -0.00031 0.00004 119 2S 0.00027 0.00030 -0.00100 0.00039 0.00001 120 2PX -0.00029 -0.00006 -0.00053 0.00069 0.00017 121 2PY 0.00139 -0.00028 0.00116 0.00102 0.00093 122 2PZ 0.00026 0.00000 -0.00060 -0.00006 0.00061 123 3S 0.00135 -0.00041 -0.00355 0.00169 -0.00106 124 3PX -0.00012 0.00004 0.00040 0.00017 0.00056 125 3PY 0.00136 -0.00019 0.00083 0.00074 0.00103 126 3PZ -0.00014 0.00000 -0.00143 0.00025 0.00000 127 4XX 0.00010 -0.00002 0.00042 -0.00008 0.00001 128 4YY -0.00005 -0.00003 -0.00016 0.00008 -0.00003 129 4ZZ -0.00007 0.00006 -0.00019 -0.00003 -0.00006 130 4XY -0.00006 -0.00008 0.00012 0.00002 -0.00013 131 4XZ -0.00003 0.00000 -0.00013 0.00005 -0.00003 132 4YZ -0.00004 -0.00006 0.00006 0.00000 -0.00017 133 15 C 1S 0.00020 -0.00024 -0.00003 -0.00052 0.00118 134 2S -0.00083 -0.00029 0.00018 0.00169 -0.00256 135 2PX -0.00309 -0.00309 -0.00045 0.00192 -0.00367 136 2PY -0.00061 -0.00006 0.00014 0.00004 -0.00244 137 2PZ -0.00059 -0.00230 0.00041 0.00018 -0.00263 138 3S -0.00170 0.00065 0.00122 0.00120 -0.00407 139 3PX -0.00110 -0.00090 0.00010 0.00113 -0.00070 140 3PY 0.00038 -0.00041 -0.00008 0.00064 -0.00202 141 3PZ -0.00040 -0.00035 0.00128 -0.00036 -0.00174 142 4XX -0.00022 -0.00020 -0.00027 -0.00018 0.00021 143 4YY 0.00028 -0.00003 -0.00006 0.00014 0.00000 144 4ZZ 0.00001 0.00031 0.00019 -0.00014 -0.00004 145 4XY 0.00009 -0.00009 -0.00011 0.00012 -0.00011 146 4XZ -0.00021 -0.00007 0.00001 0.00000 -0.00023 147 4YZ 0.00011 -0.00008 -0.00002 0.00001 0.00002 148 16 H 1S -0.00011 -0.00016 0.00005 0.00008 -0.00003 149 2S -0.00024 -0.00075 -0.00008 0.00032 -0.00037 150 17 H 1S -0.00052 0.00005 -0.00059 0.00000 -0.00094 151 2S -0.00076 0.00010 -0.00032 -0.00007 -0.00048 152 18 H 1S -0.00017 0.00185 0.00038 0.00000 0.00001 153 2S -0.00021 0.00241 0.00133 -0.00107 0.00112 154 19 H 1S 0.00034 0.00022 0.00013 -0.00037 0.00028 155 2S 0.00054 0.00032 0.00025 -0.00051 0.00061 156 20 H 1S 0.00039 -0.00231 -0.00140 0.00102 -0.00065 157 2S 0.00022 -0.00241 -0.00318 0.00084 -0.00078 158 21 H 1S 0.00027 -0.00025 0.00123 -0.00014 -0.00042 159 2S 0.00027 -0.00029 0.00204 -0.00021 -0.00220 160 22 O 1S -0.00007 0.00004 -0.00036 0.00003 -0.00003 161 2S 0.00007 -0.00009 0.00069 -0.00007 -0.00015 162 2PX 0.00038 0.00034 0.00170 -0.00073 -0.00065 163 2PY -0.00037 -0.00028 0.00008 -0.00053 0.00003 164 2PZ -0.00009 0.00012 -0.00014 0.00026 -0.00064 165 3S 0.00035 0.00006 0.00294 -0.00027 0.00096 166 3PX 0.00026 0.00019 0.00182 -0.00058 -0.00018 167 3PY -0.00033 -0.00013 0.00025 -0.00052 0.00016 168 3PZ -0.00002 0.00012 -0.00018 0.00015 -0.00072 169 4XX -0.00002 0.00002 -0.00012 -0.00001 -0.00005 170 4YY -0.00002 -0.00001 -0.00007 0.00000 -0.00006 171 4ZZ -0.00005 -0.00001 -0.00006 0.00002 -0.00011 172 4XY 0.00006 0.00001 0.00010 -0.00002 0.00001 173 4XZ 0.00000 0.00000 -0.00001 0.00001 0.00000 174 4YZ -0.00003 0.00000 -0.00001 0.00000 -0.00006 175 23 O 1S 0.00012 0.00013 0.00015 0.00009 -0.00035 176 2S -0.00011 0.00013 -0.00031 -0.00025 0.00057 177 2PX 0.00142 0.00177 -0.00041 -0.00175 0.00246 178 2PY -0.00056 -0.00086 0.00006 -0.00027 0.00047 179 2PZ 0.00063 0.00133 -0.00035 -0.00028 0.00095 180 3S -0.00049 -0.00072 -0.00107 -0.00002 0.00264 181 3PX 0.00089 0.00106 -0.00050 -0.00105 0.00231 182 3PY -0.00043 -0.00049 0.00011 -0.00022 0.00020 183 3PZ 0.00068 0.00123 -0.00036 -0.00038 0.00076 184 4XX 0.00002 0.00002 0.00005 0.00001 -0.00018 185 4YY 0.00004 0.00006 -0.00003 0.00000 -0.00008 186 4ZZ -0.00003 0.00008 0.00000 -0.00005 -0.00003 187 4XY -0.00007 -0.00007 0.00002 0.00005 -0.00012 188 4XZ 0.00000 -0.00003 0.00000 -0.00001 -0.00002 189 4YZ 0.00001 -0.00005 0.00001 0.00001 0.00001 31 32 33 34 35 31 3 C 1S 2.05294 32 2S -0.05108 0.30957 33 2PX 0.00160 -0.00242 0.39096 34 2PY -0.00445 0.00084 0.00039 0.40662 35 2PZ 0.00023 0.00629 -0.00372 -0.00297 0.38430 36 3S -0.22045 0.29871 -0.02785 -0.00124 -0.03967 37 3PX 0.00018 0.00403 0.15874 0.00364 0.00202 38 3PY 0.01952 -0.00223 0.01171 0.16004 0.02124 39 3PZ 0.00316 -0.00385 0.01340 -0.00116 0.16861 40 4XX -0.01369 -0.00721 0.00188 -0.00905 -0.00963 41 4YY -0.01740 0.00096 0.00103 0.02258 0.00007 42 4ZZ -0.01373 -0.00672 -0.00270 -0.00947 0.00960 43 4XY -0.00012 0.00018 -0.01211 0.00140 0.00049 44 4XZ -0.00009 0.00010 -0.01379 0.00027 -0.00168 45 4YZ -0.00009 -0.00008 0.00077 -0.00118 -0.01147 46 4 C 1S 0.01031 -0.01733 0.00538 0.02297 -0.05698 47 2S -0.01949 0.02930 -0.01217 -0.04383 0.11502 48 2PX -0.00252 0.00664 0.00962 -0.00603 0.02056 49 2PY -0.01902 0.04137 -0.01082 -0.02775 0.10546 50 2PZ 0.05809 -0.12460 0.02438 0.10387 -0.27933 51 3S 0.01416 0.00906 -0.02006 -0.07697 0.13290 52 3PX -0.00005 0.00124 0.00735 -0.00237 0.01127 53 3PY -0.00638 0.01258 -0.01213 -0.00056 0.04980 54 3PZ 0.00618 -0.03423 0.00242 0.04360 -0.14791 55 4XX 0.00211 -0.00484 0.00210 0.00127 -0.00742 56 4YY 0.00095 -0.00253 0.00038 0.00948 -0.00381 57 4ZZ -0.00505 0.00987 -0.00194 -0.00738 0.00528 58 4XY -0.00025 0.00039 0.00150 0.00040 0.00080 59 4XZ 0.00065 -0.00125 -0.01087 0.00086 -0.00126 60 4YZ 0.00355 -0.00674 0.00089 -0.00474 -0.00857 61 5 C 1S -0.00216 0.00481 -0.00156 -0.00949 0.00507 62 2S 0.00471 -0.01076 0.00387 0.01889 -0.01631 63 2PX -0.00004 -0.00055 -0.00078 0.00063 -0.00006 64 2PY 0.00889 -0.02552 0.00254 0.03579 -0.03488 65 2PZ -0.00373 0.01888 -0.00368 -0.01022 0.01999 66 3S -0.00346 -0.01492 0.01043 0.07171 -0.01758 67 3PX 0.00000 -0.00117 -0.00851 0.00165 -0.00089 68 3PY 0.00485 -0.01690 0.00075 0.04826 -0.02860 69 3PZ 0.00049 0.01095 -0.00157 -0.00755 0.01776 70 4XX -0.00041 0.00117 -0.00032 -0.00056 0.00067 71 4YY -0.00055 0.00069 -0.00017 -0.00146 0.00161 72 4ZZ 0.00002 -0.00085 0.00018 0.00075 -0.00141 73 4XY -0.00003 0.00011 0.00007 -0.00028 0.00049 74 4XZ -0.00010 0.00028 0.00076 -0.00016 0.00050 75 4YZ 0.00136 -0.00315 0.00087 0.00434 -0.00857 76 6 C 1S -0.00522 0.00591 0.00174 -0.00877 0.00024 77 2S 0.00591 -0.02339 -0.00097 0.02889 -0.00581 78 2PX 0.00174 -0.00097 -0.04664 0.00252 0.00447 79 2PY 0.00877 -0.02888 -0.00252 0.02677 -0.00153 80 2PZ 0.00024 -0.00582 0.00447 0.00154 -0.04885 81 3S 0.03071 -0.01850 -0.02211 0.01232 0.02389 82 3PX 0.00001 -0.00031 -0.03155 0.00053 -0.00493 83 3PY 0.01199 -0.00155 -0.01687 -0.02236 0.01951 84 3PZ 0.00155 -0.00505 0.00706 0.00297 -0.02866 85 4XX -0.00028 -0.00054 -0.00016 0.00157 -0.00022 86 4YY -0.00115 0.00091 0.00009 -0.00167 -0.00022 87 4ZZ -0.00047 -0.00059 0.00059 0.00151 0.00012 88 4XY 0.00018 -0.00033 -0.00207 0.00016 0.00006 89 4XZ -0.00008 0.00008 0.00056 -0.00010 -0.00097 90 4YZ -0.00015 0.00010 0.00032 -0.00001 -0.00185 91 7 H 1S -0.00740 0.01695 0.03330 -0.01818 -0.01773 92 2S -0.01142 0.02086 0.06371 -0.03098 -0.03800 93 8 H 1S 0.01131 -0.02355 -0.04732 -0.00062 0.02347 94 2S 0.01495 -0.02308 -0.08773 -0.00667 0.04729 95 9 H 1S -0.05561 0.10460 0.00639 0.26792 -0.00419 96 2S -0.01434 0.02554 0.01045 0.23917 -0.01032 97 10 H 1S 0.00809 -0.02104 -0.01316 0.00152 -0.03010 98 2S 0.01139 -0.02501 -0.03087 0.00401 -0.05822 99 11 H 1S -0.00306 0.01092 0.00121 -0.00864 0.01872 100 2S -0.00475 0.01368 0.00333 -0.01891 0.02449 101 12 H 1S -0.00252 0.00886 -0.00053 -0.00773 0.00087 102 2S -0.00293 0.01471 -0.00341 -0.02154 0.00770 103 13 C 1S 0.00098 -0.00191 0.00424 0.00055 0.00198 104 2S -0.00216 0.00658 -0.01153 -0.00278 -0.00579 105 2PX -0.00284 0.00785 -0.01196 -0.00228 -0.00758 106 2PY -0.00135 0.00429 -0.01341 0.00408 0.00104 107 2PZ 0.00168 -0.00531 0.01033 0.00301 0.00678 108 3S -0.00394 0.00686 -0.02098 -0.00566 -0.00248 109 3PX -0.00117 0.00117 -0.00257 -0.00054 -0.00209 110 3PY -0.00040 0.00090 -0.00864 -0.00043 0.00299 111 3PZ 0.00371 -0.00772 0.01915 0.00508 0.01083 112 4XX 0.00087 -0.00119 0.00295 0.00053 0.00102 113 4YY 0.00021 -0.00019 -0.00035 0.00010 0.00019 114 4ZZ -0.00078 0.00120 -0.00237 -0.00083 -0.00084 115 4XY 0.00055 -0.00099 0.00275 0.00080 0.00067 116 4XZ 0.00010 -0.00016 -0.00019 -0.00036 0.00016 117 4YZ 0.00077 -0.00127 0.00266 0.00039 0.00099 118 14 C 1S -0.00241 0.00666 -0.00761 -0.01004 -0.00221 119 2S 0.00657 -0.01207 0.02213 0.01970 0.01235 120 2PX 0.00197 -0.00974 0.00613 0.00643 0.00456 121 2PY 0.01061 -0.02838 0.03204 0.03772 0.02424 122 2PZ 0.00320 -0.00874 0.01621 0.00548 0.00523 123 3S -0.00388 -0.02685 0.02923 0.07797 -0.03036 124 3PX -0.00022 -0.00428 0.00137 0.00299 0.00828 125 3PY 0.00453 -0.01944 0.02130 0.04630 0.00637 126 3PZ -0.00314 -0.00651 0.00672 0.00398 -0.02173 127 4XX -0.00028 0.00028 -0.00069 -0.00026 0.00041 128 4YY -0.00039 0.00038 -0.00094 -0.00091 -0.00099 129 4ZZ -0.00015 0.00042 0.00012 -0.00021 -0.00068 130 4XY -0.00092 0.00181 -0.00516 -0.00361 -0.00349 131 4XZ 0.00018 -0.00102 0.00080 0.00074 -0.00025 132 4YZ -0.00098 0.00181 -0.00513 -0.00242 -0.00293 133 15 C 1S 0.01022 -0.02036 0.05330 0.02225 0.03007 134 2S -0.02120 0.03117 -0.11368 -0.04271 -0.06896 135 2PX -0.04512 0.08969 -0.18167 -0.08728 -0.13206 136 2PY -0.02037 0.04392 -0.10207 -0.02726 -0.05913 137 2PZ -0.03676 0.07259 -0.15585 -0.05562 -0.08296 138 3S 0.01904 0.01518 -0.11828 -0.06989 -0.02711 139 3PX 0.00051 0.00948 -0.05545 -0.03177 -0.05987 140 3PY -0.00586 0.00702 -0.04658 0.00776 -0.03859 141 3PZ -0.00130 0.02379 -0.06740 -0.02466 -0.01468 142 4XX -0.00355 0.00616 0.00406 -0.00484 -0.00845 143 4YY 0.00111 -0.00326 0.00389 0.01002 0.00253 144 4ZZ 0.00038 -0.00107 0.00034 -0.00099 0.01045 145 4XY -0.00294 0.00530 -0.00607 0.00470 -0.00482 146 4XZ -0.00468 0.00870 -0.01147 -0.00556 -0.00073 147 4YZ -0.00191 0.00336 -0.00366 0.00333 -0.00110 148 16 H 1S -0.00242 0.00325 -0.00660 -0.00213 -0.00345 149 2S -0.00600 0.00837 -0.01776 -0.00510 -0.01291 150 17 H 1S -0.00390 0.01020 -0.01893 -0.00947 -0.01540 151 2S -0.00588 0.01164 -0.02751 -0.01796 -0.02658 152 18 H 1S 0.01118 -0.02250 0.02780 0.00127 0.03565 153 2S 0.01555 -0.02497 0.04860 -0.00033 0.07398 154 19 H 1S 0.00301 -0.00494 0.01088 0.00194 0.00420 155 2S 0.00588 -0.01060 0.02542 0.00556 0.00895 156 20 H 1S 0.00670 -0.01947 0.01729 0.00055 -0.02915 157 2S 0.01263 -0.02759 0.05737 0.00569 -0.05126 158 21 H 1S -0.00246 0.00989 -0.00479 -0.00825 0.01604 159 2S -0.00395 0.01198 -0.01886 -0.01609 0.02141 160 22 O 1S -0.00022 -0.00067 0.00082 0.00061 -0.00147 161 2S -0.00062 0.00255 -0.00549 -0.00301 -0.00100 162 2PX -0.00116 0.00942 -0.01090 -0.00778 -0.00294 163 2PY -0.00139 0.00685 -0.00749 -0.00978 -0.00561 164 2PZ 0.00299 -0.00377 0.00708 0.00827 0.00390 165 3S 0.00528 -0.00196 0.00321 -0.00248 0.02707 166 3PX 0.00000 0.00778 -0.00990 -0.00791 0.00440 167 3PY -0.00031 0.00504 -0.00230 -0.00986 -0.00098 168 3PZ 0.00214 -0.00156 0.00402 0.00681 0.00236 169 4XX 0.00005 0.00000 0.00012 -0.00047 -0.00057 170 4YY -0.00036 0.00048 -0.00091 -0.00039 -0.00145 171 4ZZ -0.00061 0.00065 -0.00219 -0.00099 -0.00190 172 4XY 0.00036 -0.00033 0.00078 0.00081 0.00093 173 4XZ 0.00007 -0.00015 0.00019 0.00024 0.00022 174 4YZ -0.00009 0.00036 -0.00079 -0.00052 -0.00054 175 23 O 1S -0.00212 0.00634 -0.01200 0.00073 0.00116 176 2S 0.00441 -0.01188 0.02522 -0.00241 -0.00030 177 2PX 0.01910 -0.03412 0.07648 0.01383 0.01526 178 2PY 0.00466 -0.01087 0.01092 -0.00568 0.01056 179 2PZ 0.01712 -0.02227 0.04537 0.01767 0.02237 180 3S 0.00724 -0.02756 0.06947 -0.00082 -0.02108 181 3PX 0.01398 -0.02847 0.06670 0.01035 0.00560 182 3PY 0.00368 -0.00689 0.00605 -0.00552 0.01414 183 3PZ 0.01544 -0.02195 0.04504 0.01907 0.02605 184 4XX -0.00089 0.00162 -0.00663 -0.00171 -0.00182 185 4YY -0.00061 0.00147 -0.00077 0.00127 0.00013 186 4ZZ 0.00025 0.00013 0.00124 0.00009 0.00305 187 4XY -0.00073 0.00181 -0.00393 -0.00076 -0.00065 188 4XZ -0.00009 0.00073 -0.00107 -0.00016 0.00008 189 4YZ -0.00036 0.00036 -0.00039 0.00045 0.00006 36 37 38 39 40 36 3S 0.38041 37 3PX -0.00716 0.07247 38 3PY -0.03854 0.00744 0.08356 39 3PZ -0.03929 0.00559 0.01548 0.08282 40 4XX -0.00692 0.00065 -0.00303 -0.00371 0.00138 41 4YY 0.00384 0.00047 0.00795 0.00013 -0.00063 42 4ZZ -0.00737 -0.00111 -0.00290 0.00401 -0.00002 43 4XY 0.00099 -0.00415 0.00025 -0.00015 -0.00013 44 4XZ 0.00076 -0.00482 -0.00024 -0.00123 0.00006 45 4YZ 0.00123 0.00004 -0.00135 -0.00402 0.00028 46 4 C 1S -0.00169 0.00127 0.01018 -0.01118 0.00221 47 2S 0.00889 -0.00247 -0.01754 0.03189 -0.00526 48 2PX -0.00781 0.01485 0.00291 0.01498 -0.00173 49 2PY 0.02689 -0.00495 -0.01332 0.05654 -0.00090 50 2PZ -0.10014 0.00768 0.02387 -0.12092 0.00811 51 3S -0.02368 -0.00446 -0.01866 0.03911 -0.00485 52 3PX -0.00615 0.00749 0.00139 0.00816 -0.00082 53 3PY 0.01488 -0.00520 -0.00707 0.02432 -0.00155 54 3PZ 0.00194 0.00003 -0.00312 -0.06861 0.00305 55 4XX -0.00480 0.00068 -0.00004 -0.00293 0.00043 56 4YY -0.00164 0.00011 0.00377 -0.00171 -0.00021 57 4ZZ 0.00950 -0.00058 -0.00274 0.00251 -0.00010 58 4XY -0.00016 0.00154 0.00035 0.00071 -0.00008 59 4XZ -0.00147 -0.00383 0.00032 -0.00054 -0.00010 60 4YZ -0.00501 0.00015 -0.00346 -0.00427 0.00035 61 5 C 1S 0.00511 -0.00038 -0.00534 0.00370 0.00060 62 2S -0.00565 -0.00035 0.00841 -0.00953 -0.00136 63 2PX 0.00478 -0.01630 -0.00118 -0.00440 -0.00077 64 2PY -0.02478 0.00427 0.01376 -0.03365 -0.00206 65 2PZ -0.01264 0.00099 0.02867 0.02367 0.00274 66 3S -0.00805 0.00182 0.02924 -0.01116 -0.00284 67 3PX 0.00402 -0.01126 -0.00109 -0.00297 -0.00019 68 3PY -0.01270 0.00212 0.01684 -0.02060 -0.00089 69 3PZ -0.00749 0.00058 0.01115 0.01646 0.00094 70 4XX 0.00006 0.00000 0.00103 0.00144 0.00022 71 4YY 0.00020 0.00006 -0.00027 -0.00026 -0.00021 72 4ZZ 0.00029 0.00000 -0.00108 -0.00058 0.00004 73 4XY -0.00049 0.00090 0.00005 0.00053 0.00001 74 4XZ 0.00060 0.00011 -0.00012 0.00006 -0.00010 75 4YZ -0.00186 0.00023 0.00077 -0.00414 0.00014 76 6 C 1S 0.03071 0.00001 -0.01199 0.00155 -0.00028 77 2S -0.01850 -0.00031 0.00155 -0.00505 -0.00054 78 2PX -0.02211 -0.03155 0.01687 0.00706 -0.00016 79 2PY -0.01232 -0.00053 -0.02236 -0.00297 -0.00157 80 2PZ 0.02389 -0.00493 -0.01951 -0.02866 -0.00022 81 3S -0.01651 -0.00850 -0.00983 0.00494 -0.00133 82 3PX -0.00850 -0.01925 0.00666 -0.00119 0.00046 83 3PY 0.00983 -0.00666 -0.02589 0.00683 -0.00111 84 3PZ 0.00494 -0.00119 -0.00683 -0.01154 -0.00039 85 4XX -0.00133 0.00046 0.00111 -0.00039 0.00029 86 4YY 0.00004 -0.00018 0.00046 0.00016 -0.00003 87 4ZZ -0.00027 -0.00008 0.00050 0.00025 -0.00017 88 4XY -0.00059 -0.00195 0.00033 0.00002 0.00005 89 4XZ 0.00122 -0.00001 -0.00064 -0.00094 0.00021 90 4YZ 0.00102 0.00010 -0.00028 -0.00195 0.00006 91 7 H 1S 0.03327 0.02686 -0.00602 -0.01480 0.00071 92 2S 0.04004 0.03863 -0.01544 -0.02357 0.00140 93 8 H 1S -0.05031 -0.02204 0.00711 0.00982 0.00479 94 2S -0.04494 -0.03578 0.00488 0.01819 0.00239 95 9 H 1S 0.10883 0.00618 0.10078 -0.00385 -0.00872 96 2S 0.03526 0.00483 0.08475 -0.00383 -0.00704 97 10 H 1S -0.02841 0.00081 -0.00471 -0.01448 0.00026 98 2S -0.02868 -0.00679 -0.00297 -0.02283 0.00218 99 11 H 1S 0.00493 -0.00754 0.00675 0.01387 0.00034 100 2S 0.00980 -0.00411 -0.00032 0.01465 0.00088 101 12 H 1S -0.00043 -0.00123 0.01350 0.00173 0.00032 102 2S 0.00970 -0.00244 0.00507 0.00617 -0.00038 103 13 C 1S -0.00495 0.00080 0.00010 0.00134 0.00012 104 2S 0.00614 -0.00111 0.00297 -0.00718 -0.00001 105 2PX 0.01993 0.00080 -0.00017 -0.01761 -0.00107 106 2PY -0.00008 0.00374 0.01075 -0.00206 -0.00140 107 2PZ 0.00881 0.00729 -0.01124 0.00739 -0.00034 108 3S 0.00485 -0.00570 0.00257 -0.00563 -0.00032 109 3PX -0.00281 0.00059 0.00499 -0.00530 -0.00028 110 3PY -0.01330 -0.00314 0.00641 0.00193 -0.00079 111 3PZ -0.02534 0.00833 0.00870 0.01260 0.00027 112 4XX -0.00738 0.00153 0.00335 0.00162 0.00041 113 4YY -0.00194 -0.00101 0.00069 0.00108 -0.00024 114 4ZZ 0.00960 -0.00041 -0.00452 -0.00254 -0.00013 115 4XY -0.00310 0.00200 0.00163 0.00092 0.00020 116 4XZ -0.00170 -0.00046 0.00015 0.00118 0.00002 117 4YZ -0.00730 0.00042 0.00189 0.00177 0.00020 118 14 C 1S 0.00156 -0.00324 -0.00159 -0.00336 -0.00018 119 2S -0.01551 0.01142 0.00908 0.00916 0.00003 120 2PX 0.00695 0.01130 -0.01390 0.00841 -0.00013 121 2PY -0.04299 0.02472 0.01159 0.03325 -0.00314 122 2PZ -0.02021 0.02579 -0.00769 0.00084 0.00002 123 3S -0.01412 0.00656 0.02116 -0.00771 0.00119 124 3PX -0.00739 0.00067 0.00163 0.00836 -0.00051 125 3PY -0.02620 0.00869 0.01487 0.01285 -0.00254 126 3PZ -0.00778 0.01143 -0.00275 -0.01076 0.00140 127 4XX -0.00084 -0.00057 -0.00030 -0.00071 -0.00011 128 4YY 0.00025 0.00079 -0.00025 0.00068 0.00014 129 4ZZ 0.00101 -0.00106 0.00037 -0.00089 0.00007 130 4XY 0.00218 -0.00239 -0.00197 -0.00148 -0.00003 131 4XZ 0.00212 0.00066 -0.00207 -0.00016 0.00003 132 4YZ 0.00388 -0.00286 -0.00156 -0.00176 0.00019 133 15 C 1S 0.00720 0.00470 0.00298 0.00876 -0.00297 134 2S 0.01255 -0.02504 -0.01593 -0.02332 0.00542 135 2PX 0.09674 -0.08193 -0.04198 -0.05928 -0.00138 136 2PY 0.03816 -0.04941 -0.00821 -0.04466 0.00432 137 2PZ 0.11411 -0.06409 -0.03977 -0.04217 0.00509 138 3S -0.02763 -0.01946 -0.00906 -0.00242 0.00559 139 3PX -0.01188 -0.02288 -0.00438 -0.01928 0.00123 140 3PY 0.00957 -0.02539 -0.00186 -0.02491 0.00184 141 3PZ 0.02457 -0.02548 -0.00840 -0.00775 0.00219 142 4XX 0.01595 0.00142 -0.00588 -0.00591 0.00026 143 4YY -0.00403 0.00106 0.00391 0.00220 -0.00041 144 4ZZ -0.00942 0.00013 0.00361 0.00524 -0.00006 145 4XY 0.00505 -0.00188 0.00281 -0.00308 -0.00026 146 4XZ 0.01269 -0.00490 -0.00428 -0.00161 -0.00049 147 4YZ 0.00409 -0.00269 0.00117 -0.00002 -0.00001 148 16 H 1S 0.03378 0.00165 -0.01712 -0.00736 -0.00055 149 2S 0.06898 -0.00355 -0.03403 -0.01819 -0.00108 150 17 H 1S 0.02248 -0.02125 0.00155 -0.01135 0.00121 151 2S 0.02263 -0.02210 -0.00262 -0.01683 0.00121 152 18 H 1S -0.07210 0.01924 0.02005 0.01882 0.00016 153 2S -0.08274 0.02340 0.02526 0.03651 -0.00123 154 19 H 1S -0.03077 0.00274 0.01239 0.01075 0.00146 155 2S -0.05234 0.00821 0.02150 0.01680 0.00180 156 20 H 1S -0.01623 0.00017 -0.00806 -0.01933 0.00182 157 2S -0.03634 0.01453 0.00060 -0.01942 0.00380 158 21 H 1S -0.00122 0.00609 0.00730 0.01689 0.00113 159 2S 0.00440 -0.00032 0.00215 0.01792 0.00152 160 22 O 1S 0.00858 -0.00087 -0.00295 -0.00219 0.00046 161 2S -0.01770 0.00019 0.00555 0.00098 -0.00085 162 2PX -0.01722 -0.00541 0.01873 -0.00812 0.00008 163 2PY -0.01287 -0.01869 0.00297 -0.01411 0.00024 164 2PZ -0.01721 0.00323 0.01738 0.01234 -0.00063 165 3S -0.04119 0.00369 0.01216 0.02492 -0.00307 166 3PX -0.00896 -0.00585 0.01178 -0.00184 -0.00054 167 3PY -0.01281 -0.01277 0.00266 -0.00707 0.00022 168 3PZ -0.01262 0.00067 0.01447 0.00819 -0.00037 169 4XX -0.00088 0.00014 0.00016 -0.00030 0.00016 170 4YY 0.00037 -0.00081 0.00006 -0.00180 0.00009 171 4ZZ 0.00322 -0.00126 -0.00143 -0.00132 0.00009 172 4XY -0.00167 0.00041 0.00111 0.00032 -0.00007 173 4XZ -0.00027 0.00049 0.00010 0.00019 -0.00002 174 4YZ -0.00024 -0.00036 0.00032 -0.00009 0.00002 175 23 O 1S -0.00386 0.00320 0.00825 -0.00363 -0.00106 176 2S 0.01448 -0.00537 -0.01959 0.00659 0.00235 177 2PX -0.13027 0.04346 0.04715 0.02831 0.01107 178 2PY -0.05013 -0.03124 -0.00723 0.03214 -0.00130 179 2PZ -0.21085 0.01235 0.09269 0.05399 0.00210 180 3S 0.00138 -0.00044 -0.02533 0.00959 0.00144 181 3PX -0.10160 0.03362 0.03671 0.01915 0.00675 182 3PY -0.03474 -0.02101 -0.00417 0.02408 -0.00130 183 3PZ -0.15868 0.01452 0.06882 0.04388 0.00207 184 4XX -0.00100 -0.00232 0.00019 -0.00030 0.00044 185 4YY 0.00426 0.00178 0.00069 -0.00207 -0.00004 186 4ZZ -0.00051 0.00068 0.00017 0.00103 -0.00017 187 4XY 0.00473 -0.00300 -0.00179 -0.00101 -0.00042 188 4XZ -0.00125 -0.00076 0.00105 0.00030 -0.00004 189 4YZ 0.00672 0.00009 -0.00278 -0.00128 -0.00013 41 42 43 44 45 41 4YY 0.00181 42 4ZZ -0.00071 0.00141 43 4XY 0.00004 0.00006 0.00070 44 4XZ -0.00003 -0.00003 0.00036 0.00115 45 4YZ -0.00008 -0.00020 -0.00004 -0.00003 0.00070 46 4 C 1S 0.00155 -0.00579 -0.00026 0.00068 0.00337 47 2S -0.00323 0.01026 0.00066 -0.00127 -0.00651 48 2PX -0.00029 0.00173 -0.00130 0.01111 -0.00080 49 2PY -0.00812 0.00805 -0.00035 -0.00060 0.00500 50 2PZ 0.00248 -0.00346 -0.00101 0.00133 0.00966 51 3S -0.00611 0.01298 0.00073 -0.00195 -0.00724 52 3PX -0.00001 0.00072 -0.00095 0.00538 -0.00039 53 3PY -0.00300 0.00422 0.00016 -0.00032 0.00217 54 3PZ 0.00181 -0.00262 -0.00008 0.00070 0.00530 55 4XX -0.00026 0.00014 -0.00010 -0.00008 0.00048 56 4YY 0.00082 -0.00050 0.00006 -0.00001 -0.00016 57 4ZZ -0.00043 0.00007 0.00004 0.00013 0.00003 58 4XY 0.00004 0.00003 -0.00005 0.00038 -0.00003 59 4XZ -0.00002 0.00020 0.00035 0.00084 0.00003 60 4YZ -0.00039 0.00021 -0.00005 -0.00002 0.00025 61 5 C 1S -0.00138 0.00011 -0.00012 0.00030 0.00115 62 2S 0.00291 -0.00059 0.00036 -0.00068 -0.00203 63 2PX 0.00006 0.00064 -0.00006 -0.00105 0.00002 64 2PY 0.00722 -0.00345 0.00064 0.00032 -0.00751 65 2PZ -0.00093 -0.00022 -0.00029 0.00131 0.00129 66 3S 0.00533 -0.00091 0.00020 -0.00151 -0.00240 67 3PX 0.00018 0.00007 0.00005 -0.00021 0.00003 68 3PY 0.00515 -0.00314 0.00035 0.00069 -0.00312 69 3PZ -0.00014 -0.00057 -0.00013 0.00072 0.00064 70 4XX -0.00017 -0.00003 -0.00002 0.00009 0.00027 71 4YY 0.00005 0.00026 0.00004 -0.00006 -0.00033 72 4ZZ -0.00009 -0.00004 0.00000 -0.00001 0.00021 73 4XY -0.00002 0.00002 -0.00006 0.00038 -0.00002 74 4XZ -0.00001 0.00010 0.00001 -0.00012 0.00002 75 4YZ 0.00015 -0.00012 -0.00002 0.00000 0.00024 76 6 C 1S -0.00115 -0.00047 -0.00018 -0.00008 0.00015 77 2S 0.00091 -0.00059 0.00033 0.00008 -0.00010 78 2PX 0.00009 0.00059 0.00207 0.00056 -0.00032 79 2PY 0.00167 -0.00151 0.00016 0.00010 -0.00001 80 2PZ -0.00022 0.00012 -0.00006 -0.00097 0.00185 81 3S 0.00004 -0.00027 0.00059 0.00122 -0.00102 82 3PX -0.00018 -0.00008 0.00195 -0.00001 -0.00010 83 3PY -0.00046 -0.00050 0.00033 0.00064 -0.00028 84 3PZ 0.00016 0.00026 -0.00002 -0.00094 0.00195 85 4XX -0.00003 -0.00017 -0.00005 0.00021 -0.00006 86 4YY 0.00021 -0.00005 -0.00002 -0.00001 0.00000 87 4ZZ -0.00005 0.00030 0.00001 -0.00020 0.00009 88 4XY 0.00002 -0.00001 -0.00023 0.00007 -0.00001 89 4XZ -0.00001 -0.00020 -0.00007 0.00012 -0.00002 90 4YZ 0.00000 -0.00009 -0.00001 0.00002 -0.00028 91 7 H 1S -0.00235 0.00033 0.00103 -0.00050 -0.00042 92 2S -0.00308 -0.00013 0.00026 -0.00158 0.00020 93 8 H 1S -0.00425 0.00246 0.00348 -0.00145 -0.00186 94 2S -0.00401 0.00327 0.00502 0.00127 -0.00278 95 9 H 1S 0.01678 -0.00920 0.00081 -0.00007 -0.00072 96 2S 0.01591 -0.00789 0.00068 -0.00028 -0.00039 97 10 H 1S -0.00289 0.00521 -0.00021 0.00622 0.00200 98 2S -0.00239 0.00199 0.00047 0.00683 0.00313 99 11 H 1S -0.00108 0.00096 -0.00014 -0.00106 0.00116 100 2S -0.00199 0.00089 -0.00015 -0.00116 0.00113 101 12 H 1S 0.00028 0.00029 0.00008 0.00000 -0.00015 102 2S 0.00101 -0.00028 0.00025 0.00002 -0.00019 103 13 C 1S 0.00025 -0.00017 0.00012 -0.00021 0.00023 104 2S -0.00063 0.00055 -0.00044 0.00084 -0.00048 105 2PX -0.00001 0.00129 -0.00034 0.00089 -0.00016 106 2PY 0.00054 0.00099 0.00067 0.00055 -0.00002 107 2PZ 0.00084 -0.00052 0.00030 -0.00013 0.00026 108 3S -0.00105 0.00104 -0.00063 0.00139 -0.00066 109 3PX -0.00016 0.00075 -0.00057 0.00001 -0.00031 110 3PY -0.00018 0.00091 0.00014 0.00045 -0.00010 111 3PZ 0.00049 -0.00003 -0.00028 -0.00053 -0.00012 112 4XX -0.00009 -0.00009 -0.00010 -0.00020 -0.00009 113 4YY 0.00010 0.00008 0.00009 0.00005 0.00007 114 4ZZ 0.00002 -0.00005 0.00008 0.00012 0.00002 115 4XY 0.00003 -0.00009 -0.00003 -0.00011 -0.00001 116 4XZ -0.00005 -0.00002 0.00002 0.00001 0.00000 117 4YZ -0.00009 -0.00008 -0.00013 -0.00004 -0.00003 118 14 C 1S -0.00118 0.00094 -0.00085 -0.00014 -0.00061 119 2S 0.00275 -0.00184 0.00135 0.00016 0.00092 120 2PX 0.00091 -0.00171 0.00098 0.00107 0.00068 121 2PY 0.00704 -0.00199 0.00584 -0.00100 0.00371 122 2PZ 0.00071 -0.00136 0.00017 0.00024 0.00024 123 3S 0.00569 -0.00500 0.00164 0.00000 0.00205 124 3PX 0.00011 0.00038 0.00035 -0.00036 0.00037 125 3PY 0.00447 -0.00088 0.00205 -0.00100 0.00149 126 3PZ 0.00005 -0.00129 0.00039 0.00021 0.00053 127 4XX -0.00019 0.00017 -0.00020 -0.00005 -0.00011 128 4YY 0.00013 -0.00012 0.00033 0.00021 0.00022 129 4ZZ -0.00019 0.00012 -0.00022 -0.00007 -0.00018 130 4XY -0.00019 0.00005 0.00014 0.00016 0.00013 131 4XZ 0.00009 -0.00021 0.00007 0.00006 0.00004 132 4YZ -0.00009 -0.00020 0.00016 0.00010 0.00005 133 15 C 1S 0.00105 -0.00087 -0.00266 -0.00469 -0.00185 134 2S -0.00305 0.00020 0.00576 0.00945 0.00376 135 2PX -0.00428 -0.00048 0.00565 0.00817 0.00472 136 2PY -0.00786 0.00258 -0.00375 0.00610 -0.00262 137 2PZ -0.00102 -0.00813 0.00631 0.00200 0.00272 138 3S -0.00514 0.00138 0.00600 0.01049 0.00242 139 3PX -0.00247 0.00061 0.00179 0.00324 0.00248 140 3PY -0.00208 0.00003 -0.00144 0.00348 -0.00072 141 3PZ -0.00109 -0.00278 0.00282 0.00132 0.00019 142 4XX -0.00022 -0.00035 -0.00027 -0.00043 0.00019 143 4YY 0.00084 -0.00033 0.00014 -0.00015 0.00006 144 4ZZ -0.00037 0.00061 -0.00026 0.00011 -0.00050 145 4XY 0.00029 -0.00015 0.00019 0.00024 0.00009 146 4XZ -0.00019 0.00011 0.00037 0.00050 0.00005 147 4YZ 0.00027 -0.00038 0.00016 -0.00010 0.00005 148 16 H 1S 0.00025 -0.00018 0.00026 0.00047 0.00018 149 2S 0.00051 -0.00072 0.00098 0.00055 0.00064 150 17 H 1S -0.00140 0.00027 -0.00077 0.00032 -0.00055 151 2S -0.00219 0.00082 -0.00045 0.00011 -0.00043 152 18 H 1S -0.00308 0.00604 -0.00269 0.00340 -0.00180 153 2S -0.00280 0.00621 -0.00329 0.00031 -0.00326 154 19 H 1S -0.00050 -0.00046 -0.00041 -0.00077 -0.00032 155 2S -0.00024 -0.00039 -0.00076 -0.00166 -0.00039 156 20 H 1S -0.00265 0.00325 -0.00026 -0.00695 0.00212 157 2S -0.00182 -0.00016 -0.00189 -0.00644 0.00321 158 21 H 1S -0.00109 0.00021 -0.00004 0.00148 0.00101 159 2S -0.00166 0.00016 0.00019 0.00285 0.00099 160 22 O 1S 0.00003 -0.00029 0.00006 0.00007 -0.00002 161 2S -0.00031 0.00053 -0.00021 0.00012 0.00000 162 2PX -0.00150 0.00250 -0.00146 -0.00064 -0.00108 163 2PY -0.00179 0.00146 -0.00184 0.00062 -0.00078 164 2PZ 0.00104 0.00093 0.00035 -0.00076 0.00001 165 3S 0.00025 0.00211 0.00039 -0.00084 0.00037 166 3PX -0.00113 0.00228 -0.00097 -0.00060 -0.00077 167 3PY -0.00158 0.00125 -0.00155 0.00028 -0.00064 168 3PZ 0.00075 0.00065 0.00023 -0.00050 -0.00010 169 4XX -0.00008 -0.00007 -0.00007 0.00004 -0.00006 170 4YY -0.00007 0.00000 -0.00007 0.00008 -0.00005 171 4ZZ -0.00008 -0.00005 0.00003 0.00010 -0.00001 172 4XY 0.00012 0.00004 0.00004 -0.00008 0.00001 173 4XZ 0.00002 0.00002 0.00001 0.00001 0.00000 174 4YZ -0.00007 0.00006 -0.00004 0.00003 -0.00004 175 23 O 1S -0.00005 0.00025 0.00012 0.00038 -0.00031 176 2S 0.00016 -0.00054 -0.00051 -0.00080 0.00038 177 2PX -0.00230 -0.00319 -0.00321 -0.00281 -0.00130 178 2PY -0.00021 -0.00006 -0.00024 0.00017 0.00060 179 2PZ -0.00030 0.00021 -0.00164 -0.00109 -0.00046 180 3S 0.00114 -0.00068 -0.00118 -0.00336 0.00227 181 3PX -0.00148 -0.00149 -0.00279 -0.00271 -0.00057 182 3PY -0.00003 0.00017 0.00004 0.00009 0.00024 183 3PZ -0.00007 0.00002 -0.00155 -0.00097 -0.00074 184 4XX -0.00023 -0.00014 0.00016 0.00037 -0.00001 185 4YY 0.00011 -0.00005 0.00001 0.00003 -0.00010 186 4ZZ -0.00006 0.00016 -0.00011 0.00004 -0.00016 187 4XY -0.00006 0.00019 0.00000 0.00017 -0.00004 188 4XZ 0.00002 -0.00010 0.00003 -0.00012 -0.00001 189 4YZ 0.00012 -0.00003 0.00010 -0.00003 0.00005 46 47 48 49 50 46 4 C 1S 2.05155 47 2S -0.05383 0.30572 48 2PX 0.00043 0.00106 0.40965 49 2PY -0.00160 0.00040 -0.00170 0.38291 50 2PZ -0.00261 0.00176 0.00136 0.00801 0.38425 51 3S -0.18854 0.28822 -0.00660 -0.00281 -0.03076 52 3PX 0.00166 -0.00191 0.18810 -0.00119 -0.00048 53 3PY 0.00064 0.00364 0.00115 0.17407 0.00453 54 3PZ 0.00102 0.00384 -0.00384 0.00580 0.18409 55 4XX -0.01794 0.00038 -0.00326 0.01097 0.01531 56 4YY -0.01537 -0.00533 0.00016 -0.01585 -0.00029 57 4ZZ -0.01604 -0.00390 0.00310 0.00872 -0.01050 58 4XY 0.00008 -0.00005 0.01494 -0.00030 0.00018 59 4XZ -0.00035 0.00090 0.01928 0.00015 0.00276 60 4YZ -0.00167 0.00333 0.00022 0.00116 0.01101 61 5 C 1S 0.01088 -0.02058 -0.00133 0.06318 0.00451 62 2S -0.02058 0.03252 0.00280 -0.12870 -0.00831 63 2PX -0.00132 0.00279 0.00097 0.00074 -0.00481 64 2PY -0.06318 0.12870 -0.00072 -0.31710 0.00386 65 2PZ 0.00451 -0.00829 -0.00481 -0.00390 0.01514 66 3S 0.00407 0.01151 0.00813 -0.13048 -0.00969 67 3PX -0.00001 0.00052 -0.00336 0.00074 -0.00057 68 3PY -0.01317 0.03923 0.00003 -0.14850 0.01764 69 3PZ 0.00411 -0.00927 -0.00231 -0.00269 -0.00379 70 4XX 0.00239 -0.00552 -0.00024 0.00751 0.00089 71 4YY -0.00699 0.01206 0.00028 -0.00857 0.00020 72 4ZZ 0.00207 -0.00487 -0.00009 0.00851 0.00151 73 4XY 0.00008 -0.00018 0.01175 0.00013 0.00041 74 4XZ -0.00017 0.00036 -0.00026 -0.00014 -0.00082 75 4YZ -0.00029 0.00022 0.00023 0.00038 0.01056 76 6 C 1S -0.00216 0.00471 -0.00004 -0.00889 -0.00373 77 2S 0.00481 -0.01076 -0.00056 0.02552 0.01888 78 2PX -0.00156 0.00387 -0.00078 -0.00254 -0.00369 79 2PY 0.00949 -0.01889 -0.00063 0.03579 0.01022 80 2PZ 0.00507 -0.01632 -0.00006 0.03488 0.02000 81 3S 0.00511 -0.00565 0.00478 0.02478 -0.01264 82 3PX -0.00038 -0.00035 -0.01630 -0.00428 0.00099 83 3PY 0.00534 -0.00841 0.00118 0.01376 -0.02867 84 3PZ 0.00370 -0.00953 -0.00440 0.03365 0.02367 85 4XX 0.00060 -0.00136 -0.00077 0.00206 0.00274 86 4YY -0.00138 0.00291 0.00006 -0.00722 -0.00093 87 4ZZ 0.00011 -0.00059 0.00064 0.00345 -0.00022 88 4XY 0.00012 -0.00036 0.00006 0.00064 0.00029 89 4XZ 0.00030 -0.00068 -0.00105 -0.00032 0.00131 90 4YZ -0.00115 0.00203 -0.00002 -0.00751 -0.00129 91 7 H 1S -0.00052 0.00023 -0.00053 -0.00102 -0.00095 92 2S 0.00036 -0.00339 -0.00507 -0.00047 0.01039 93 8 H 1S -0.00266 0.00743 0.00053 0.00573 -0.01880 94 2S -0.00336 0.01165 0.01265 0.01110 -0.03981 95 9 H 1S 0.00905 -0.01886 -0.00263 -0.02741 0.02317 96 2S 0.00944 -0.01915 -0.00495 -0.05413 0.04898 97 10 H 1S -0.05317 0.10376 0.21057 0.08905 0.13720 98 2S -0.00801 0.02480 0.18929 0.07536 0.12317 99 11 H 1S 0.00763 -0.01868 -0.01964 0.02850 -0.01332 100 2S 0.00916 -0.01962 -0.03899 0.05290 -0.01550 101 12 H 1S -0.00711 0.01431 0.00058 -0.03514 -0.00465 102 2S -0.00855 0.01869 0.00094 -0.05848 -0.02135 103 13 C 1S -0.00074 0.00129 -0.00417 -0.00049 0.00164 104 2S 0.00118 -0.00375 0.01043 0.00113 -0.00368 105 2PX 0.00117 -0.00389 0.00750 0.00264 -0.00526 106 2PY -0.00041 -0.00066 0.00391 0.00084 -0.00576 107 2PZ 0.00388 -0.00600 0.02073 -0.00457 -0.00621 108 3S 0.00363 -0.00357 0.01709 0.00367 -0.00968 109 3PX 0.00008 0.00155 -0.00550 -0.00214 -0.00262 110 3PY -0.00153 0.00207 -0.00329 0.00153 -0.00504 111 3PZ 0.00250 -0.00397 0.01854 -0.00430 -0.00659 112 4XX -0.00042 0.00010 -0.00104 -0.00067 0.00050 113 4YY -0.00017 0.00024 -0.00038 -0.00004 -0.00026 114 4ZZ 0.00019 -0.00017 0.00063 0.00028 -0.00044 115 4XY 0.00011 -0.00063 0.00002 -0.00014 0.00031 116 4XZ -0.00012 0.00015 -0.00060 -0.00007 -0.00009 117 4YZ 0.00021 -0.00050 0.00032 -0.00013 0.00017 118 14 C 1S -0.00251 0.00507 0.00075 -0.00219 -0.00810 119 2S 0.00506 -0.00778 -0.00096 0.00494 0.01199 120 2PX 0.00523 -0.00862 -0.00353 0.01193 0.01177 121 2PY 0.00271 -0.00282 0.00419 -0.00717 0.01268 122 2PZ 0.00469 -0.00831 -0.00126 0.00943 0.01093 123 3S 0.01037 -0.02735 -0.01555 0.00693 0.07297 124 3PX 0.00084 -0.00099 -0.00921 0.01399 0.00227 125 3PY 0.00131 -0.00294 0.01109 -0.00268 0.01716 126 3PZ 0.00293 -0.01049 -0.00668 -0.00079 0.02354 127 4XX 0.00000 0.00017 0.00052 0.00119 -0.00061 128 4YY -0.00008 0.00018 0.00037 -0.00176 0.00112 129 4ZZ -0.00038 0.00065 -0.00084 0.00046 -0.00083 130 4XY 0.00011 -0.00029 0.00047 0.00056 0.00043 131 4XZ 0.00041 -0.00083 -0.00049 0.00102 0.00100 132 4YZ 0.00002 -0.00045 0.00026 -0.00073 0.00081 133 15 C 1S -0.00254 0.00415 -0.00564 0.00058 -0.00721 134 2S 0.00455 -0.01312 0.01356 -0.00309 0.02502 135 2PX 0.00663 -0.01372 0.01323 -0.00085 0.03326 136 2PY 0.00037 -0.00413 0.00826 0.00495 0.00081 137 2PZ 0.00899 -0.02223 0.01275 -0.00662 0.03195 138 3S 0.00908 -0.00746 0.03967 0.00500 0.00416 139 3PX 0.00469 -0.01071 0.02503 0.00566 0.03556 140 3PY 0.00162 -0.00742 0.01678 0.00214 0.02477 141 3PZ 0.00813 -0.00791 0.01469 -0.00300 0.00001 142 4XX 0.00028 -0.00100 -0.00014 -0.00018 0.00336 143 4YY 0.00033 -0.00097 0.00051 -0.00134 0.00290 144 4ZZ -0.00174 0.00291 -0.00136 0.00188 -0.00925 145 4XY 0.00020 -0.00058 0.00010 -0.00099 0.00219 146 4XZ -0.00070 0.00165 -0.00056 0.00162 -0.00529 147 4YZ 0.00025 -0.00067 0.00070 0.00003 0.00080 148 16 H 1S 0.00274 -0.00438 0.00946 0.00108 -0.00232 149 2S 0.00003 0.00043 -0.00925 0.00046 0.00569 150 17 H 1S -0.00104 0.00056 -0.00103 -0.00087 -0.00035 151 2S -0.00220 0.00127 0.00230 -0.00207 -0.00012 152 18 H 1S -0.00600 0.01197 -0.00276 0.00889 -0.03137 153 2S -0.00778 0.01903 -0.00941 0.01177 -0.06153 154 19 H 1S -0.00115 0.00154 -0.00510 -0.00146 0.00315 155 2S -0.00179 0.00303 -0.01079 -0.00522 0.00295 156 20 H 1S -0.05267 0.10065 -0.22671 0.09065 0.10905 157 2S -0.00507 0.01756 -0.19655 0.07457 0.09769 158 21 H 1S 0.00920 -0.02201 0.01966 0.02863 -0.00451 159 2S 0.01136 -0.02337 0.03802 0.05211 -0.00371 160 22 O 1S 0.00053 -0.00106 -0.00043 -0.00004 0.00151 161 2S -0.00049 0.00167 0.00009 -0.00151 -0.00172 162 2PX -0.00320 0.00556 0.00152 0.00224 -0.00768 163 2PY -0.00001 -0.00024 0.00399 0.00512 -0.00455 164 2PZ -0.00302 0.00627 -0.00773 -0.00069 0.00130 165 3S -0.00550 0.00937 0.00566 0.00633 -0.01969 166 3PX -0.00341 0.00706 0.00286 0.00407 -0.01174 167 3PY -0.00101 0.00043 0.00460 0.00451 -0.00596 168 3PZ -0.00316 0.00531 -0.00716 -0.00219 0.00062 169 4XX 0.00039 -0.00010 -0.00077 -0.00028 0.00052 170 4YY 0.00026 -0.00023 0.00004 -0.00061 0.00050 171 4ZZ 0.00036 -0.00016 -0.00020 -0.00068 0.00034 172 4XY -0.00008 0.00013 0.00018 -0.00013 -0.00027 173 4XZ 0.00001 0.00003 -0.00023 0.00022 0.00000 174 4YZ -0.00017 0.00012 0.00002 -0.00009 -0.00014 175 23 O 1S -0.00089 0.00146 -0.00331 0.00156 -0.00351 176 2S 0.00250 -0.00312 0.00765 -0.00459 0.00429 177 2PX 0.00532 -0.01800 0.01419 -0.00639 0.01694 178 2PY 0.00060 0.00336 0.00529 -0.00526 -0.00509 179 2PZ 0.00338 -0.01451 0.02279 -0.00645 -0.00478 180 3S 0.00122 -0.00707 0.01442 -0.00366 0.03098 181 3PX 0.00236 -0.01233 0.00780 -0.00288 0.01673 182 3PY 0.00002 0.00388 -0.00072 -0.00369 -0.01032 183 3PZ 0.00165 -0.00911 0.01486 -0.00551 -0.00583 184 4XX 0.00033 -0.00067 0.00070 -0.00066 0.00009 185 4YY 0.00018 -0.00021 0.00039 -0.00043 -0.00060 186 4ZZ -0.00011 0.00095 -0.00095 0.00011 -0.00297 187 4XY -0.00017 0.00076 -0.00033 0.00055 -0.00121 188 4XZ -0.00019 0.00012 -0.00131 0.00022 -0.00001 189 4YZ -0.00019 0.00072 -0.00138 0.00038 0.00030 51 52 53 54 55 51 3S 0.30982 52 3PX -0.00638 0.08760 53 3PY -0.00144 -0.00020 0.08595 54 3PZ -0.01828 -0.00320 0.00563 0.09998 55 4XX 0.00049 -0.00151 0.00464 0.00716 0.00113 56 4YY -0.00476 0.00009 -0.00631 -0.00053 -0.00041 57 4ZZ -0.00206 0.00140 0.00346 -0.00430 -0.00005 58 4XY -0.00052 0.00694 -0.00001 -0.00002 -0.00012 59 4XZ 0.00084 0.00862 0.00048 0.00122 -0.00009 60 4YZ 0.00288 0.00000 0.00097 0.00556 0.00051 61 5 C 1S 0.00407 -0.00001 0.01317 0.00411 0.00239 62 2S 0.01151 0.00052 -0.03922 -0.00927 -0.00552 63 2PX 0.00813 -0.00336 -0.00002 -0.00231 -0.00024 64 2PY 0.13048 -0.00074 -0.14850 0.00268 -0.00751 65 2PZ -0.00968 -0.00057 -0.01766 -0.00379 0.00089 66 3S -0.00752 0.00263 -0.03402 -0.01212 -0.00618 67 3PX 0.00262 -0.00354 0.00002 0.00090 -0.00002 68 3PY 0.03402 -0.00002 -0.06770 0.01002 -0.00312 69 3PZ -0.01212 0.00090 -0.01003 -0.00875 -0.00002 70 4XX -0.00618 -0.00002 0.00312 -0.00002 0.00022 71 4YY 0.01327 0.00004 -0.00466 0.00041 -0.00012 72 4ZZ -0.00556 -0.00010 0.00452 0.00108 0.00027 73 4XY -0.00071 0.00557 0.00014 0.00004 -0.00007 74 4XZ 0.00085 -0.00014 -0.00004 -0.00052 -0.00005 75 4YZ 0.00037 0.00005 -0.00004 0.00543 0.00043 76 6 C 1S -0.00346 0.00000 -0.00485 0.00048 -0.00041 77 2S -0.01492 -0.00117 0.01690 0.01095 0.00117 78 2PX 0.01044 -0.00851 -0.00075 -0.00157 -0.00032 79 2PY -0.07171 -0.00165 0.04825 0.00755 0.00056 80 2PZ -0.01759 -0.00089 0.02860 0.01776 0.00067 81 3S -0.00805 0.00402 0.01270 -0.00749 0.00006 82 3PX 0.00183 -0.01126 -0.00212 0.00058 0.00000 83 3PY -0.02924 0.00109 0.01683 -0.01115 -0.00103 84 3PZ -0.01116 -0.00297 0.02060 0.01646 0.00144 85 4XX -0.00284 -0.00019 0.00089 0.00094 0.00022 86 4YY 0.00533 0.00018 -0.00515 -0.00014 -0.00017 87 4ZZ -0.00091 0.00007 0.00314 -0.00057 -0.00003 88 4XY -0.00020 -0.00005 0.00035 0.00013 0.00002 89 4XZ -0.00151 -0.00021 -0.00069 0.00072 0.00009 90 4YZ 0.00240 -0.00003 -0.00312 -0.00064 -0.00027 91 7 H 1S 0.00324 0.00031 -0.00227 -0.00116 0.00015 92 2S -0.00240 -0.00180 -0.00192 0.00589 0.00069 93 8 H 1S 0.01642 -0.00678 0.00712 -0.01705 -0.00034 94 2S 0.02060 -0.00033 0.01055 -0.02643 -0.00132 95 9 H 1S -0.05101 -0.00128 -0.00647 0.01889 -0.00157 96 2S -0.04966 -0.00130 -0.01727 0.02804 -0.00085 97 10 H 1S 0.08502 0.09507 0.04344 0.06571 0.00654 98 2S 0.00801 0.08585 0.03549 0.05773 0.00545 99 11 H 1S -0.02418 -0.01020 0.01559 -0.01209 -0.00026 100 2S -0.02154 -0.01830 0.02212 -0.01042 0.00102 101 12 H 1S 0.04569 0.00112 -0.03551 -0.00209 -0.00066 102 2S 0.04455 0.00149 -0.04543 -0.00735 -0.00195 103 13 C 1S 0.00229 -0.00218 0.00099 0.00104 -0.00017 104 2S 0.00039 0.00373 -0.00152 -0.00478 -0.00006 105 2PX 0.00415 0.00242 0.00098 -0.00614 0.00012 106 2PY 0.01254 -0.00021 -0.00302 -0.00851 -0.00031 107 2PZ -0.02453 0.01064 -0.00615 0.00044 0.00034 108 3S 0.00241 0.00768 0.00074 -0.00790 -0.00033 109 3PX 0.00715 -0.00275 -0.00130 -0.00528 0.00002 110 3PY 0.00692 -0.00030 -0.00137 -0.00902 -0.00012 111 3PZ -0.00693 0.00830 -0.00533 -0.00796 -0.00007 112 4XX 0.00164 -0.00066 -0.00061 -0.00108 0.00003 113 4YY -0.00028 -0.00012 -0.00020 -0.00070 -0.00002 114 4ZZ -0.00145 0.00042 0.00067 0.00192 -0.00001 115 4XY 0.00025 -0.00018 -0.00120 -0.00132 0.00006 116 4XZ -0.00082 -0.00013 -0.00029 -0.00024 0.00002 117 4YZ -0.00089 0.00066 -0.00108 -0.00226 0.00005 118 14 C 1S 0.01234 0.00058 0.00018 -0.00429 -0.00041 119 2S -0.02549 0.00238 0.00160 0.00653 0.00088 120 2PX -0.03540 -0.00074 0.00773 0.01053 0.00104 121 2PY -0.02377 0.00032 -0.00420 0.01186 0.00031 122 2PZ -0.02122 0.00406 0.00864 0.00322 0.00079 123 3S -0.06689 -0.00297 0.00407 0.03738 0.00335 124 3PX -0.00812 -0.00461 0.00878 0.00178 0.00055 125 3PY -0.01626 0.00536 0.00237 0.00904 0.00030 126 3PZ -0.01626 -0.00178 0.00084 0.01077 0.00105 127 4XX 0.00095 0.00046 0.00078 -0.00142 -0.00002 128 4YY 0.00022 0.00000 -0.00176 0.00121 0.00003 129 4ZZ 0.00126 -0.00055 0.00077 -0.00028 -0.00003 130 4XY -0.00073 0.00006 0.00053 0.00063 -0.00001 131 4XZ -0.00297 -0.00006 0.00056 0.00103 0.00008 132 4YZ -0.00126 -0.00020 -0.00042 0.00108 0.00000 133 15 C 1S 0.00436 -0.00595 0.00026 -0.00567 -0.00054 134 2S -0.01048 0.00662 -0.00467 0.01486 0.00087 135 2PX -0.02644 0.00754 -0.00436 0.02653 0.00025 136 2PY 0.01531 0.00749 0.00600 -0.01006 -0.00026 137 2PZ -0.04191 -0.00425 -0.01150 0.04060 0.00048 138 3S 0.00736 0.01794 -0.00956 -0.00213 0.00048 139 3PX -0.00943 0.01166 -0.00180 0.01084 0.00123 140 3PY -0.01176 0.01096 0.00502 0.00786 0.00069 141 3PZ -0.01207 0.00277 -0.00625 0.00495 -0.00030 142 4XX -0.00153 -0.00076 0.00070 0.00521 0.00008 143 4YY -0.00374 0.00054 -0.00057 0.00124 0.00006 144 4ZZ 0.00568 -0.00013 0.00028 -0.00784 -0.00023 145 4XY 0.00038 -0.00024 -0.00054 0.00125 -0.00003 146 4XZ 0.00066 -0.00006 0.00126 -0.00037 -0.00024 147 4YZ -0.00186 -0.00005 -0.00045 0.00104 -0.00001 148 16 H 1S -0.01586 0.00485 -0.00076 0.00534 0.00033 149 2S -0.01633 -0.00312 0.00233 0.01840 0.00046 150 17 H 1S 0.00538 -0.00255 -0.00101 0.00227 -0.00009 151 2S 0.01109 -0.00267 0.00120 0.00322 -0.00031 152 18 H 1S 0.03336 0.00589 0.00643 -0.03738 -0.00053 153 2S 0.04292 0.00155 0.00691 -0.05546 -0.00153 154 19 H 1S 0.00510 -0.00276 -0.00180 -0.00238 -0.00002 155 2S 0.00887 -0.00559 -0.00457 -0.00684 0.00006 156 20 H 1S 0.09093 -0.10497 0.04034 0.05532 0.00919 157 2S 0.00713 -0.08840 0.02802 0.04191 0.00805 158 21 H 1S -0.03485 0.01107 0.01705 -0.00688 -0.00017 159 2S -0.03278 0.01810 0.02386 -0.00116 0.00084 160 22 O 1S -0.00281 0.00075 0.00058 0.00209 0.00013 161 2S 0.00741 -0.00271 -0.00238 -0.00484 -0.00043 162 2PX 0.02637 0.00028 0.00868 -0.00473 -0.00040 163 2PY 0.00479 0.00999 0.00483 -0.01504 -0.00008 164 2PZ 0.00498 -0.01013 0.01016 0.01401 0.00008 165 3S 0.01692 -0.00202 0.00068 -0.01630 -0.00102 166 3PX 0.02245 0.00005 0.00895 -0.00430 -0.00058 167 3PY 0.00489 0.00801 0.00296 -0.01322 -0.00011 168 3PZ 0.00627 -0.00779 0.00594 0.00934 -0.00002 169 4XX -0.00034 -0.00015 -0.00009 0.00015 0.00003 170 4YY 0.00036 0.00036 -0.00033 -0.00035 0.00001 171 4ZZ -0.00069 -0.00012 -0.00029 0.00082 0.00000 172 4XY 0.00042 0.00015 0.00026 -0.00018 -0.00001 173 4XZ -0.00002 -0.00011 0.00037 0.00013 0.00001 174 4YZ 0.00005 -0.00020 0.00026 0.00020 0.00000 175 23 O 1S 0.00994 -0.00251 0.00125 -0.00260 -0.00024 176 2S -0.02047 0.00606 -0.00267 0.00532 0.00042 177 2PX -0.00192 0.00328 -0.01936 -0.02424 0.00178 178 2PY -0.03608 0.01559 -0.00615 -0.01244 -0.00001 179 2PZ 0.00082 0.01450 -0.03455 -0.07094 0.00075 180 3S -0.03727 0.01030 -0.00146 0.01962 0.00145 181 3PX 0.00158 0.00187 -0.01324 -0.01847 0.00145 182 3PY -0.02143 0.00881 -0.00486 -0.01267 -0.00022 183 3PZ 0.00169 0.01005 -0.02462 -0.05220 0.00050 184 4XX -0.00059 0.00030 -0.00077 -0.00043 -0.00001 185 4YY 0.00190 -0.00051 0.00014 0.00045 -0.00007 186 4ZZ 0.00104 -0.00011 0.00011 -0.00190 -0.00009 187 4XY -0.00007 0.00024 0.00092 0.00022 -0.00009 188 4XZ 0.00019 -0.00072 -0.00037 -0.00056 0.00001 189 4YZ 0.00016 -0.00077 0.00137 0.00267 -0.00003 56 57 58 59 60 56 4YY 0.00126 57 4ZZ -0.00032 0.00093 58 4XY 0.00002 0.00010 0.00089 59 4XZ 0.00002 0.00008 0.00069 0.00132 60 4YZ -0.00023 -0.00033 0.00001 0.00011 0.00084 61 5 C 1S -0.00699 0.00207 -0.00008 -0.00017 0.00029 62 2S 0.01206 -0.00487 0.00018 0.00036 -0.00022 63 2PX 0.00028 -0.00009 -0.01175 -0.00026 -0.00023 64 2PY 0.00857 -0.00851 0.00012 0.00014 0.00038 65 2PZ 0.00021 0.00151 -0.00041 -0.00082 -0.01056 66 3S 0.01327 -0.00556 0.00071 0.00085 -0.00037 67 3PX 0.00004 -0.00010 -0.00557 -0.00014 -0.00005 68 3PY 0.00466 -0.00452 0.00014 0.00004 -0.00004 69 3PZ 0.00041 0.00108 -0.00004 -0.00052 -0.00543 70 4XX -0.00012 0.00027 0.00007 -0.00005 -0.00043 71 4YY -0.00004 -0.00025 0.00002 0.00005 0.00009 72 4ZZ -0.00025 0.00017 -0.00009 0.00001 0.00032 73 4XY -0.00002 0.00009 0.00085 0.00057 0.00002 74 4XZ 0.00005 0.00001 -0.00057 0.00000 -0.00010 75 4YZ -0.00009 -0.00032 0.00002 0.00010 0.00056 76 6 C 1S -0.00055 0.00002 0.00003 -0.00010 -0.00136 77 2S 0.00069 -0.00085 -0.00011 0.00028 0.00315 78 2PX -0.00017 0.00018 -0.00007 0.00076 -0.00087 79 2PY 0.00145 -0.00075 -0.00028 0.00016 0.00434 80 2PZ 0.00161 -0.00141 -0.00049 0.00050 0.00857 81 3S 0.00020 0.00029 0.00049 0.00060 0.00186 82 3PX 0.00006 0.00000 -0.00090 0.00011 -0.00023 83 3PY 0.00027 0.00108 0.00005 0.00012 0.00077 84 3PZ -0.00026 -0.00058 -0.00053 0.00006 0.00414 85 4XX -0.00021 0.00004 -0.00001 -0.00010 -0.00014 86 4YY 0.00005 -0.00009 0.00002 -0.00001 -0.00015 87 4ZZ 0.00026 -0.00004 -0.00002 0.00010 0.00012 88 4XY -0.00004 0.00000 -0.00006 -0.00001 -0.00002 89 4XZ -0.00006 -0.00001 -0.00038 -0.00012 0.00000 90 4YZ 0.00033 -0.00021 -0.00002 -0.00002 0.00024 91 7 H 1S -0.00039 0.00057 0.00012 -0.00070 0.00089 92 2S -0.00061 0.00051 -0.00032 -0.00167 0.00210 93 8 H 1S 0.00006 0.00002 0.00003 0.00229 -0.00045 94 2S -0.00025 0.00087 0.00053 0.00355 -0.00119 95 9 H 1S 0.00633 -0.00193 0.00041 -0.00016 -0.00542 96 2S 0.00699 -0.00444 0.00028 -0.00004 -0.00293 97 10 H 1S -0.00534 -0.00094 0.00814 0.01188 0.00592 98 2S -0.00383 -0.00010 0.00785 0.01115 0.00488 99 11 H 1S 0.00235 0.00094 -0.00686 -0.00139 -0.00427 100 2S -0.00085 0.00194 -0.00701 -0.00254 -0.00379 101 12 H 1S -0.00006 -0.00022 0.00022 0.00001 -0.00183 102 2S 0.00054 -0.00009 0.00029 -0.00009 -0.00263 103 13 C 1S 0.00002 -0.00012 -0.00016 -0.00041 -0.00004 104 2S -0.00040 0.00031 0.00012 0.00086 0.00001 105 2PX -0.00049 0.00035 0.00022 0.00078 -0.00001 106 2PY 0.00019 0.00019 0.00030 0.00074 -0.00038 107 2PZ 0.00019 -0.00026 0.00076 0.00080 -0.00023 108 3S -0.00047 0.00054 0.00011 0.00130 0.00006 109 3PX -0.00014 -0.00013 -0.00004 -0.00013 0.00001 110 3PY -0.00003 0.00012 -0.00025 0.00003 -0.00028 111 3PZ 0.00011 -0.00031 0.00032 0.00059 -0.00024 112 4XX -0.00002 -0.00007 -0.00004 -0.00005 -0.00001 113 4YY 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 114 4ZZ 0.00002 0.00008 0.00007 0.00004 0.00003 115 4XY 0.00003 -0.00006 0.00001 -0.00001 0.00001 116 4XZ 0.00000 -0.00001 -0.00001 -0.00004 0.00000 117 4YZ 0.00002 -0.00005 0.00001 -0.00004 0.00000 118 14 C 1S -0.00006 0.00033 0.00004 0.00012 -0.00001 119 2S 0.00014 -0.00028 -0.00029 -0.00052 -0.00061 120 2PX -0.00016 0.00013 -0.00068 -0.00031 -0.00055 121 2PY 0.00201 -0.00156 0.00133 0.00018 -0.00020 122 2PZ -0.00052 0.00032 -0.00051 -0.00004 -0.00068 123 3S 0.00111 -0.00229 -0.00155 -0.00097 0.00090 124 3PX -0.00046 0.00020 -0.00118 -0.00035 -0.00093 125 3PY 0.00167 -0.00146 0.00134 0.00061 0.00049 126 3PZ -0.00018 -0.00033 -0.00072 -0.00007 0.00065 127 4XX -0.00002 0.00008 0.00002 0.00003 -0.00009 128 4YY 0.00001 -0.00003 0.00003 0.00004 -0.00007 129 4ZZ -0.00003 -0.00005 -0.00003 -0.00007 0.00024 130 4XY -0.00006 0.00011 0.00000 0.00016 0.00015 131 4XZ 0.00006 -0.00003 0.00001 -0.00005 0.00019 132 4YZ -0.00004 0.00008 0.00002 0.00018 0.00011 133 15 C 1S 0.00022 -0.00116 -0.00001 -0.00155 -0.00003 134 2S -0.00099 0.00137 0.00033 0.00371 0.00067 135 2PX -0.00188 0.00399 -0.00015 0.00560 0.00161 136 2PY -0.00151 0.00168 -0.00069 0.00224 0.00057 137 2PZ -0.00192 0.00338 0.00006 0.00687 0.00108 138 3S -0.00242 0.00229 0.00157 0.00461 -0.00119 139 3PX -0.00086 0.00066 0.00086 0.00334 0.00150 140 3PY -0.00023 0.00000 0.00044 0.00176 0.00113 141 3PZ -0.00103 0.00163 0.00049 0.00325 -0.00044 142 4XX -0.00011 0.00018 0.00000 -0.00007 0.00019 143 4YY 0.00030 -0.00026 0.00005 -0.00006 -0.00012 144 4ZZ -0.00009 0.00008 -0.00007 -0.00019 -0.00024 145 4XY 0.00009 0.00004 0.00002 0.00019 -0.00006 146 4XZ -0.00015 0.00045 -0.00003 0.00014 -0.00014 147 4YZ 0.00004 0.00005 0.00003 0.00021 -0.00006 148 16 H 1S -0.00009 0.00017 0.00054 0.00056 0.00000 149 2S 0.00017 0.00023 0.00043 -0.00026 0.00019 150 17 H 1S -0.00029 0.00013 -0.00015 0.00020 0.00107 151 2S -0.00029 0.00014 0.00014 0.00096 0.00208 152 18 H 1S -0.00005 -0.00062 -0.00023 -0.00235 -0.00087 153 2S -0.00012 -0.00025 -0.00054 -0.00294 -0.00167 154 19 H 1S 0.00002 -0.00028 -0.00025 -0.00038 -0.00002 155 2S 0.00012 -0.00071 -0.00030 -0.00086 -0.00011 156 20 H 1S -0.00555 -0.00365 -0.00888 -0.01034 0.00477 157 2S -0.00390 -0.00288 -0.00831 -0.01047 0.00364 158 21 H 1S 0.00191 0.00119 0.00716 0.00092 -0.00316 159 2S -0.00134 0.00239 0.00688 0.00182 -0.00276 160 22 O 1S -0.00006 -0.00008 0.00015 0.00004 0.00019 161 2S 0.00000 0.00008 -0.00040 -0.00009 -0.00023 162 2PX -0.00124 0.00054 -0.00056 0.00056 -0.00079 163 2PY -0.00068 0.00075 0.00016 0.00031 -0.00002 164 2PZ -0.00088 -0.00066 -0.00125 -0.00040 -0.00035 165 3S 0.00020 0.00030 -0.00032 -0.00004 -0.00155 166 3PX -0.00090 0.00056 -0.00027 0.00049 -0.00083 167 3PY -0.00056 0.00065 0.00003 0.00019 -0.00026 168 3PZ -0.00056 -0.00050 -0.00093 -0.00041 -0.00022 169 4XX -0.00005 0.00000 -0.00008 -0.00005 0.00002 170 4YY -0.00003 0.00002 -0.00001 0.00003 0.00004 171 4ZZ 0.00000 0.00000 0.00002 0.00003 0.00011 172 4XY 0.00000 -0.00001 0.00001 0.00002 -0.00006 173 4XZ -0.00001 -0.00001 0.00002 -0.00001 -0.00001 174 4YZ -0.00006 0.00000 -0.00006 0.00002 0.00000 175 23 O 1S -0.00009 0.00032 -0.00011 0.00004 -0.00014 176 2S 0.00020 -0.00062 0.00024 0.00002 0.00015 177 2PX -0.00045 -0.00173 0.00035 0.00025 0.00038 178 2PY 0.00057 -0.00025 0.00010 -0.00058 -0.00039 179 2PZ 0.00013 -0.00111 0.00052 0.00133 -0.00079 180 3S 0.00078 -0.00161 0.00046 -0.00033 0.00153 181 3PX -0.00014 -0.00149 0.00014 -0.00019 0.00067 182 3PY 0.00036 -0.00005 -0.00002 -0.00062 -0.00052 183 3PZ 0.00024 -0.00108 0.00038 0.00040 -0.00073 184 4XX -0.00006 0.00008 0.00000 0.00023 -0.00001 185 4YY 0.00000 0.00004 0.00003 0.00004 -0.00005 186 4ZZ 0.00000 0.00002 -0.00002 -0.00017 -0.00010 187 4XY 0.00000 0.00010 -0.00003 -0.00001 -0.00003 188 4XZ -0.00003 0.00003 -0.00005 0.00001 0.00000 189 4YZ 0.00003 0.00001 -0.00002 -0.00011 0.00001 61 62 63 64 65 61 5 C 1S 2.05155 62 2S -0.05383 0.30572 63 2PX 0.00043 0.00106 0.40965 64 2PY 0.00160 -0.00040 0.00170 0.38291 65 2PZ -0.00261 0.00176 0.00136 -0.00801 0.38425 66 3S -0.18853 0.28822 -0.00660 0.00281 -0.03076 67 3PX 0.00165 -0.00191 0.18810 0.00119 -0.00048 68 3PY -0.00064 -0.00364 -0.00115 0.17407 -0.00454 69 3PZ 0.00102 0.00384 -0.00385 -0.00580 0.18409 70 4XX -0.01794 0.00038 -0.00326 -0.01097 0.01531 71 4YY -0.01537 -0.00533 0.00015 0.01585 -0.00029 72 4ZZ -0.01604 -0.00390 0.00310 -0.00872 -0.01050 73 4XY -0.00008 0.00005 -0.01495 -0.00030 -0.00018 74 4XZ -0.00035 0.00090 0.01928 -0.00015 0.00276 75 4YZ 0.00167 -0.00333 -0.00022 0.00116 -0.01101 76 6 C 1S 0.01031 -0.01949 -0.00252 0.01901 0.05809 77 2S -0.01733 0.02930 0.00664 -0.04136 -0.12461 78 2PX 0.00538 -0.01217 0.00962 0.01082 0.02438 79 2PY -0.02297 0.04381 0.00602 -0.02773 -0.10383 80 2PZ -0.05699 0.11503 0.02056 -0.10543 -0.27936 81 3S -0.00169 0.00889 -0.00781 -0.02688 -0.10014 82 3PX 0.00127 -0.00247 0.01485 0.00495 0.00768 83 3PY -0.01018 0.01753 -0.00291 -0.01331 -0.02385 84 3PZ -0.01118 0.03189 0.01498 -0.05653 -0.12093 85 4XX 0.00221 -0.00526 -0.00173 0.00089 0.00811 86 4YY 0.00155 -0.00323 -0.00029 0.00812 0.00248 87 4ZZ -0.00579 0.01026 0.00173 -0.00805 -0.00347 88 4XY 0.00026 -0.00066 0.00130 -0.00035 0.00101 89 4XZ 0.00068 -0.00127 0.01111 0.00060 0.00133 90 4YZ -0.00337 0.00651 0.00080 0.00500 -0.00966 91 7 H 1S -0.00266 0.00743 0.00053 -0.00573 -0.01880 92 2S -0.00336 0.01165 0.01265 -0.01110 -0.03981 93 8 H 1S -0.00052 0.00023 -0.00053 0.00102 -0.00095 94 2S 0.00036 -0.00339 -0.00507 0.00046 0.01039 95 9 H 1S -0.00711 0.01431 0.00058 0.03514 -0.00464 96 2S -0.00855 0.01869 0.00094 0.05848 -0.02135 97 10 H 1S 0.00763 -0.01868 -0.01964 -0.02850 -0.01332 98 2S 0.00916 -0.01962 -0.03899 -0.05290 -0.01551 99 11 H 1S -0.05317 0.10376 0.21057 -0.08905 0.13719 100 2S -0.00801 0.02480 0.18930 -0.07537 0.12316 101 12 H 1S 0.00905 -0.01886 -0.00263 0.02741 0.02317 102 2S 0.00944 -0.01914 -0.00495 0.05412 0.04899 103 13 C 1S -0.00074 0.00129 -0.00417 0.00049 0.00164 104 2S 0.00118 -0.00375 0.01043 -0.00113 -0.00368 105 2PX 0.00117 -0.00389 0.00750 -0.00264 -0.00526 106 2PY 0.00041 0.00066 -0.00391 0.00084 0.00576 107 2PZ 0.00388 -0.00599 0.02073 0.00457 -0.00621 108 3S 0.00363 -0.00357 0.01709 -0.00367 -0.00968 109 3PX 0.00008 0.00155 -0.00550 0.00214 -0.00262 110 3PY 0.00153 -0.00207 0.00329 0.00153 0.00504 111 3PZ 0.00250 -0.00397 0.01854 0.00430 -0.00659 112 4XX -0.00042 0.00010 -0.00104 0.00067 0.00050 113 4YY -0.00017 0.00024 -0.00038 0.00004 -0.00026 114 4ZZ 0.00019 -0.00017 0.00063 -0.00028 -0.00044 115 4XY -0.00011 0.00063 -0.00002 -0.00014 -0.00031 116 4XZ -0.00012 0.00015 -0.00060 0.00007 -0.00009 117 4YZ -0.00021 0.00050 -0.00032 -0.00013 -0.00017 118 14 C 1S -0.00254 0.00415 -0.00564 -0.00058 -0.00721 119 2S 0.00455 -0.01312 0.01356 0.00308 0.02502 120 2PX 0.00663 -0.01372 0.01323 0.00085 0.03326 121 2PY -0.00037 0.00413 -0.00826 0.00495 -0.00082 122 2PZ 0.00899 -0.02223 0.01275 0.00662 0.03195 123 3S 0.00908 -0.00745 0.03967 -0.00499 0.00416 124 3PX 0.00469 -0.01071 0.02503 -0.00567 0.03556 125 3PY -0.00162 0.00742 -0.01678 0.00214 -0.02477 126 3PZ 0.00813 -0.00791 0.01469 0.00300 0.00001 127 4XX 0.00028 -0.00100 -0.00014 0.00018 0.00336 128 4YY 0.00033 -0.00097 0.00051 0.00134 0.00290 129 4ZZ -0.00174 0.00291 -0.00136 -0.00188 -0.00925 130 4XY -0.00020 0.00058 -0.00010 -0.00099 -0.00219 131 4XZ -0.00070 0.00165 -0.00056 -0.00162 -0.00530 132 4YZ -0.00025 0.00067 -0.00069 0.00003 -0.00080 133 15 C 1S -0.00251 0.00507 0.00075 0.00219 -0.00810 134 2S 0.00506 -0.00778 -0.00096 -0.00494 0.01199 135 2PX 0.00523 -0.00862 -0.00353 -0.01193 0.01177 136 2PY -0.00271 0.00282 -0.00419 -0.00717 -0.01268 137 2PZ 0.00469 -0.00831 -0.00126 -0.00943 0.01092 138 3S 0.01037 -0.02735 -0.01555 -0.00694 0.07297 139 3PX 0.00084 -0.00099 -0.00920 -0.01399 0.00226 140 3PY -0.00131 0.00294 -0.01109 -0.00268 -0.01716 141 3PZ 0.00293 -0.01049 -0.00668 0.00079 0.02354 142 4XX 0.00000 0.00017 0.00052 -0.00119 -0.00061 143 4YY -0.00008 0.00018 0.00037 0.00176 0.00112 144 4ZZ -0.00038 0.00065 -0.00084 -0.00046 -0.00083 145 4XY -0.00011 0.00029 -0.00047 0.00056 -0.00043 146 4XZ 0.00041 -0.00083 -0.00049 -0.00102 0.00100 147 4YZ -0.00002 0.00045 -0.00026 -0.00073 -0.00081 148 16 H 1S 0.00274 -0.00437 0.00946 -0.00108 -0.00232 149 2S 0.00003 0.00043 -0.00926 -0.00046 0.00569 150 17 H 1S -0.00600 0.01196 -0.00276 -0.00889 -0.03137 151 2S -0.00778 0.01903 -0.00941 -0.01176 -0.06153 152 18 H 1S -0.00104 0.00056 -0.00103 0.00087 -0.00035 153 2S -0.00220 0.00127 0.00230 0.00207 -0.00012 154 19 H 1S -0.00115 0.00154 -0.00510 0.00146 0.00315 155 2S -0.00179 0.00303 -0.01078 0.00522 0.00295 156 20 H 1S 0.00920 -0.02201 0.01966 -0.02863 -0.00452 157 2S 0.01136 -0.02337 0.03803 -0.05211 -0.00371 158 21 H 1S -0.05267 0.10065 -0.22670 -0.09068 0.10904 159 2S -0.00507 0.01756 -0.19654 -0.07459 0.09768 160 22 O 1S -0.00089 0.00146 -0.00331 -0.00156 -0.00351 161 2S 0.00250 -0.00312 0.00765 0.00459 0.00429 162 2PX 0.00532 -0.01800 0.01419 0.00639 0.01694 163 2PY -0.00060 -0.00336 -0.00530 -0.00526 0.00509 164 2PZ 0.00338 -0.01451 0.02279 0.00646 -0.00478 165 3S 0.00123 -0.00707 0.01442 0.00366 0.03098 166 3PX 0.00237 -0.01233 0.00780 0.00288 0.01673 167 3PY -0.00002 -0.00388 0.00072 -0.00369 0.01032 168 3PZ 0.00165 -0.00911 0.01486 0.00551 -0.00583 169 4XX 0.00033 -0.00067 0.00070 0.00066 0.00009 170 4YY 0.00018 -0.00021 0.00039 0.00043 -0.00060 171 4ZZ -0.00011 0.00095 -0.00095 -0.00011 -0.00297 172 4XY 0.00017 -0.00076 0.00033 0.00055 0.00121 173 4XZ -0.00019 0.00012 -0.00131 -0.00022 -0.00001 174 4YZ 0.00019 -0.00072 0.00138 0.00038 -0.00030 175 23 O 1S 0.00053 -0.00106 -0.00043 0.00004 0.00151 176 2S -0.00049 0.00167 0.00009 0.00151 -0.00172 177 2PX -0.00320 0.00556 0.00152 -0.00223 -0.00768 178 2PY 0.00001 0.00024 -0.00399 0.00512 0.00455 179 2PZ -0.00303 0.00627 -0.00773 0.00069 0.00130 180 3S -0.00550 0.00937 0.00566 -0.00632 -0.01969 181 3PX -0.00341 0.00706 0.00286 -0.00406 -0.01174 182 3PY 0.00101 -0.00043 -0.00460 0.00451 0.00596 183 3PZ -0.00316 0.00531 -0.00716 0.00219 0.00062 184 4XX 0.00039 -0.00010 -0.00077 0.00028 0.00052 185 4YY 0.00026 -0.00023 0.00004 0.00061 0.00050 186 4ZZ 0.00036 -0.00016 -0.00020 0.00067 0.00034 187 4XY 0.00008 -0.00013 -0.00018 -0.00013 0.00027 188 4XZ 0.00001 0.00003 -0.00023 -0.00022 0.00000 189 4YZ 0.00017 -0.00012 -0.00002 -0.00009 0.00014 66 67 68 69 70 66 3S 0.30982 67 3PX -0.00638 0.08760 68 3PY 0.00144 0.00020 0.08595 69 3PZ -0.01827 -0.00320 -0.00563 0.09998 70 4XX 0.00049 -0.00151 -0.00464 0.00716 0.00113 71 4YY -0.00476 0.00009 0.00631 -0.00053 -0.00041 72 4ZZ -0.00207 0.00140 -0.00346 -0.00430 -0.00005 73 4XY 0.00052 -0.00694 -0.00001 0.00002 0.00012 74 4XZ 0.00084 0.00862 -0.00048 0.00122 -0.00009 75 4YZ -0.00288 0.00000 0.00097 -0.00556 -0.00051 76 6 C 1S 0.01416 -0.00005 0.00638 0.00618 0.00211 77 2S 0.00906 0.00124 -0.01258 -0.03423 -0.00484 78 2PX -0.02006 0.00735 0.01213 0.00242 0.00210 79 2PY 0.07695 0.00237 -0.00055 -0.04358 -0.00126 80 2PZ 0.13291 0.01127 -0.04978 -0.14792 -0.00742 81 3S -0.02367 -0.00615 -0.01489 0.00194 -0.00480 82 3PX -0.00446 0.00749 0.00520 0.00003 0.00068 83 3PY 0.01865 -0.00139 -0.00707 0.00313 0.00004 84 3PZ 0.03911 0.00816 -0.02431 -0.06861 -0.00293 85 4XX -0.00485 -0.00082 0.00155 0.00305 0.00043 86 4YY -0.00611 -0.00001 0.00300 0.00182 -0.00026 87 4ZZ 0.01298 0.00072 -0.00422 -0.00262 0.00014 88 4XY -0.00073 0.00095 0.00016 0.00008 0.00010 89 4XZ -0.00195 0.00538 0.00032 0.00070 -0.00008 90 4YZ 0.00724 0.00039 0.00217 -0.00530 -0.00048 91 7 H 1S 0.01642 -0.00678 -0.00712 -0.01705 -0.00034 92 2S 0.02060 -0.00033 -0.01054 -0.02643 -0.00132 93 8 H 1S 0.00324 0.00031 0.00227 -0.00116 0.00015 94 2S -0.00240 -0.00180 0.00192 0.00589 0.00069 95 9 H 1S 0.04569 0.00112 0.03551 -0.00208 -0.00066 96 2S 0.04455 0.00149 0.04543 -0.00735 -0.00195 97 10 H 1S -0.02418 -0.01020 -0.01559 -0.01209 -0.00026 98 2S -0.02154 -0.01830 -0.02212 -0.01042 0.00102 99 11 H 1S 0.08502 0.09508 -0.04344 0.06570 0.00654 100 2S 0.00801 0.08585 -0.03549 0.05772 0.00545 101 12 H 1S -0.05101 -0.00128 0.00646 0.01889 -0.00157 102 2S -0.04966 -0.00130 0.01727 0.02804 -0.00085 103 13 C 1S 0.00229 -0.00218 -0.00099 0.00103 -0.00017 104 2S 0.00039 0.00373 0.00152 -0.00477 -0.00006 105 2PX 0.00415 0.00242 -0.00098 -0.00614 0.00012 106 2PY -0.01254 0.00021 -0.00302 0.00851 0.00031 107 2PZ -0.02453 0.01064 0.00615 0.00045 0.00034 108 3S 0.00241 0.00768 -0.00074 -0.00790 -0.00033 109 3PX 0.00715 -0.00275 0.00130 -0.00528 0.00002 110 3PY -0.00692 0.00030 -0.00137 0.00902 0.00012 111 3PZ -0.00693 0.00829 0.00533 -0.00795 -0.00007 112 4XX 0.00164 -0.00066 0.00061 -0.00108 0.00003 113 4YY -0.00028 -0.00012 0.00020 -0.00070 -0.00002 114 4ZZ -0.00145 0.00042 -0.00067 0.00192 -0.00001 115 4XY -0.00025 0.00018 -0.00120 0.00132 -0.00006 116 4XZ -0.00082 -0.00013 0.00029 -0.00024 0.00002 117 4YZ 0.00089 -0.00066 -0.00108 0.00226 -0.00005 118 14 C 1S 0.00436 -0.00595 -0.00026 -0.00567 -0.00054 119 2S -0.01048 0.00662 0.00467 0.01486 0.00087 120 2PX -0.02644 0.00754 0.00436 0.02653 0.00025 121 2PY -0.01531 -0.00749 0.00599 0.01005 0.00026 122 2PZ -0.04191 -0.00425 0.01149 0.04060 0.00048 123 3S 0.00736 0.01793 0.00957 -0.00213 0.00048 124 3PX -0.00943 0.01167 0.00180 0.01084 0.00123 125 3PY 0.01177 -0.01096 0.00502 -0.00786 -0.00069 126 3PZ -0.01207 0.00277 0.00625 0.00495 -0.00030 127 4XX -0.00153 -0.00076 -0.00070 0.00521 0.00008 128 4YY -0.00374 0.00054 0.00057 0.00124 0.00006 129 4ZZ 0.00568 -0.00014 -0.00028 -0.00784 -0.00023 130 4XY -0.00038 0.00024 -0.00054 -0.00125 0.00003 131 4XZ 0.00066 -0.00006 -0.00126 -0.00037 -0.00024 132 4YZ 0.00186 0.00005 -0.00045 -0.00104 0.00001 133 15 C 1S 0.01234 0.00058 -0.00018 -0.00429 -0.00041 134 2S -0.02549 0.00238 -0.00160 0.00652 0.00088 135 2PX -0.03539 -0.00074 -0.00773 0.01053 0.00104 136 2PY 0.02377 -0.00032 -0.00420 -0.01186 -0.00031 137 2PZ -0.02122 0.00406 -0.00865 0.00322 0.00079 138 3S -0.06689 -0.00297 -0.00408 0.03738 0.00335 139 3PX -0.00812 -0.00461 -0.00879 0.00178 0.00055 140 3PY 0.01626 -0.00536 0.00237 -0.00904 -0.00030 141 3PZ -0.01626 -0.00178 -0.00085 0.01077 0.00105 142 4XX 0.00095 0.00046 -0.00078 -0.00142 -0.00002 143 4YY 0.00022 0.00000 0.00176 0.00121 0.00003 144 4ZZ 0.00126 -0.00055 -0.00077 -0.00028 -0.00003 145 4XY 0.00073 -0.00006 0.00053 -0.00063 0.00001 146 4XZ -0.00297 -0.00006 -0.00056 0.00103 0.00008 147 4YZ 0.00126 0.00020 -0.00042 -0.00108 0.00000 148 16 H 1S -0.01586 0.00485 0.00076 0.00534 0.00033 149 2S -0.01633 -0.00312 -0.00233 0.01840 0.00046 150 17 H 1S 0.03336 0.00589 -0.00642 -0.03738 -0.00053 151 2S 0.04292 0.00155 -0.00691 -0.05546 -0.00153 152 18 H 1S 0.00538 -0.00255 0.00102 0.00227 -0.00009 153 2S 0.01109 -0.00267 -0.00120 0.00322 -0.00031 154 19 H 1S 0.00510 -0.00275 0.00180 -0.00238 -0.00002 155 2S 0.00886 -0.00558 0.00457 -0.00685 0.00006 156 20 H 1S -0.03485 0.01107 -0.01704 -0.00688 -0.00017 157 2S -0.03278 0.01810 -0.02386 -0.00116 0.00084 158 21 H 1S 0.09093 -0.10497 -0.04036 0.05532 0.00919 159 2S 0.00714 -0.08840 -0.02803 0.04191 0.00805 160 22 O 1S 0.00994 -0.00251 -0.00125 -0.00260 -0.00024 161 2S -0.02048 0.00606 0.00267 0.00532 0.00042 162 2PX -0.00192 0.00328 0.01937 -0.02424 0.00178 163 2PY 0.03608 -0.01559 -0.00616 0.01245 0.00001 164 2PZ 0.00082 0.01450 0.03457 -0.07094 0.00075 165 3S -0.03727 0.01031 0.00146 0.01961 0.00145 166 3PX 0.00158 0.00187 0.01324 -0.01847 0.00145 167 3PY 0.02143 -0.00881 -0.00487 0.01267 0.00022 168 3PZ 0.00169 0.01004 0.02463 -0.05220 0.00050 169 4XX -0.00059 0.00030 0.00077 -0.00043 -0.00001 170 4YY 0.00190 -0.00051 -0.00014 0.00045 -0.00007 171 4ZZ 0.00104 -0.00011 -0.00011 -0.00190 -0.00009 172 4XY 0.00007 -0.00024 0.00092 -0.00022 0.00009 173 4XZ 0.00019 -0.00072 0.00037 -0.00056 0.00001 174 4YZ -0.00016 0.00077 0.00137 -0.00267 0.00003 175 23 O 1S -0.00281 0.00075 -0.00058 0.00209 0.00013 176 2S 0.00741 -0.00271 0.00238 -0.00484 -0.00043 177 2PX 0.02636 0.00029 -0.00868 -0.00473 -0.00040 178 2PY -0.00479 -0.00999 0.00483 0.01504 0.00008 179 2PZ 0.00498 -0.01013 -0.01016 0.01401 0.00008 180 3S 0.01692 -0.00202 -0.00068 -0.01630 -0.00102 181 3PX 0.02245 0.00005 -0.00895 -0.00430 -0.00058 182 3PY -0.00488 -0.00801 0.00296 0.01321 0.00011 183 3PZ 0.00628 -0.00779 -0.00594 0.00934 -0.00002 184 4XX -0.00034 -0.00015 0.00009 0.00015 0.00003 185 4YY 0.00036 0.00036 0.00033 -0.00035 0.00001 186 4ZZ -0.00069 -0.00012 0.00029 0.00082 0.00000 187 4XY -0.00042 -0.00015 0.00026 0.00018 0.00001 188 4XZ -0.00002 -0.00011 -0.00037 0.00013 0.00001 189 4YZ -0.00005 0.00020 0.00026 -0.00020 0.00000 71 72 73 74 75 71 4YY 0.00126 72 4ZZ -0.00032 0.00093 73 4XY -0.00002 -0.00010 0.00089 74 4XZ 0.00002 0.00008 -0.00069 0.00132 75 4YZ 0.00023 0.00033 0.00001 -0.00011 0.00084 76 6 C 1S 0.00095 -0.00506 0.00025 0.00065 -0.00355 77 2S -0.00254 0.00987 -0.00039 -0.00125 0.00674 78 2PX 0.00038 -0.00194 -0.00150 -0.01087 -0.00089 79 2PY -0.00948 0.00738 0.00040 -0.00086 -0.00475 80 2PZ -0.00381 0.00528 -0.00080 -0.00126 0.00857 81 3S -0.00164 0.00950 0.00016 -0.00147 0.00501 82 3PX 0.00011 -0.00058 -0.00154 -0.00383 -0.00015 83 3PY -0.00377 0.00274 0.00035 -0.00032 -0.00346 84 3PZ -0.00171 0.00251 -0.00071 -0.00054 0.00427 85 4XX -0.00021 -0.00010 0.00008 -0.00010 -0.00035 86 4YY 0.00082 -0.00043 -0.00004 -0.00002 0.00039 87 4ZZ -0.00050 0.00007 -0.00003 0.00020 -0.00021 88 4XY -0.00006 -0.00004 -0.00005 -0.00035 -0.00005 89 4XZ -0.00001 0.00013 -0.00038 0.00084 0.00002 90 4YZ 0.00016 -0.00003 -0.00003 -0.00003 0.00025 91 7 H 1S 0.00006 0.00002 -0.00003 0.00229 0.00045 92 2S -0.00025 0.00087 -0.00053 0.00355 0.00119 93 8 H 1S -0.00039 0.00057 -0.00012 -0.00069 -0.00089 94 2S -0.00061 0.00051 0.00032 -0.00167 -0.00210 95 9 H 1S -0.00006 -0.00022 -0.00022 0.00001 0.00183 96 2S 0.00054 -0.00009 -0.00029 -0.00009 0.00263 97 10 H 1S 0.00235 0.00094 0.00686 -0.00139 0.00427 98 2S -0.00085 0.00194 0.00701 -0.00253 0.00379 99 11 H 1S -0.00534 -0.00094 -0.00815 0.01188 -0.00592 100 2S -0.00383 -0.00010 -0.00785 0.01115 -0.00488 101 12 H 1S 0.00632 -0.00193 -0.00041 -0.00016 0.00542 102 2S 0.00699 -0.00444 -0.00028 -0.00004 0.00293 103 13 C 1S 0.00002 -0.00012 0.00016 -0.00041 0.00004 104 2S -0.00040 0.00031 -0.00011 0.00086 -0.00001 105 2PX -0.00049 0.00035 -0.00022 0.00078 0.00001 106 2PY -0.00019 -0.00019 0.00030 -0.00074 -0.00038 107 2PZ 0.00019 -0.00026 -0.00076 0.00080 0.00023 108 3S -0.00047 0.00054 -0.00011 0.00130 -0.00006 109 3PX -0.00014 -0.00013 0.00004 -0.00013 -0.00001 110 3PY 0.00003 -0.00012 -0.00025 -0.00003 -0.00028 111 3PZ 0.00011 -0.00031 -0.00032 0.00059 0.00024 112 4XX -0.00002 -0.00007 0.00004 -0.00005 0.00001 113 4YY 0.00003 -0.00001 0.00003 -0.00002 0.00001 114 4ZZ 0.00002 0.00008 -0.00007 0.00004 -0.00003 115 4XY -0.00003 0.00006 0.00001 0.00001 0.00001 116 4XZ 0.00000 -0.00001 0.00001 -0.00004 0.00000 117 4YZ -0.00002 0.00005 0.00001 0.00004 0.00000 118 14 C 1S 0.00022 -0.00116 0.00001 -0.00155 0.00004 119 2S -0.00099 0.00137 -0.00033 0.00371 -0.00067 120 2PX -0.00188 0.00399 0.00015 0.00560 -0.00161 121 2PY 0.00151 -0.00168 -0.00069 -0.00224 0.00057 122 2PZ -0.00192 0.00338 -0.00006 0.00687 -0.00108 123 3S -0.00242 0.00229 -0.00157 0.00461 0.00118 124 3PX -0.00086 0.00066 -0.00086 0.00334 -0.00150 125 3PY 0.00023 0.00000 0.00044 -0.00176 0.00113 126 3PZ -0.00103 0.00163 -0.00049 0.00325 0.00044 127 4XX -0.00011 0.00018 0.00000 -0.00007 -0.00019 128 4YY 0.00030 -0.00026 -0.00005 -0.00006 0.00012 129 4ZZ -0.00009 0.00008 0.00007 -0.00019 0.00024 130 4XY -0.00009 -0.00004 0.00002 -0.00019 -0.00006 131 4XZ -0.00015 0.00045 0.00003 0.00014 0.00014 132 4YZ -0.00004 -0.00005 0.00003 -0.00021 -0.00006 133 15 C 1S -0.00006 0.00033 -0.00004 0.00012 0.00001 134 2S 0.00014 -0.00028 0.00029 -0.00052 0.00061 135 2PX -0.00016 0.00013 0.00068 -0.00031 0.00055 136 2PY -0.00201 0.00156 0.00133 -0.00018 -0.00020 137 2PZ -0.00052 0.00032 0.00051 -0.00004 0.00068 138 3S 0.00111 -0.00229 0.00155 -0.00097 -0.00090 139 3PX -0.00046 0.00020 0.00118 -0.00035 0.00093 140 3PY -0.00167 0.00146 0.00134 -0.00061 0.00049 141 3PZ -0.00018 -0.00033 0.00072 -0.00007 -0.00065 142 4XX -0.00002 0.00008 -0.00002 0.00003 0.00009 143 4YY 0.00001 -0.00003 -0.00003 0.00004 0.00007 144 4ZZ -0.00003 -0.00005 0.00003 -0.00007 -0.00024 145 4XY 0.00006 -0.00011 0.00000 -0.00016 0.00015 146 4XZ 0.00006 -0.00003 -0.00001 -0.00005 -0.00019 147 4YZ 0.00004 -0.00008 0.00002 -0.00018 0.00011 148 16 H 1S -0.00009 0.00017 -0.00054 0.00056 0.00000 149 2S 0.00017 0.00023 -0.00043 -0.00026 -0.00019 150 17 H 1S -0.00005 -0.00062 0.00023 -0.00235 0.00087 151 2S -0.00012 -0.00025 0.00054 -0.00294 0.00167 152 18 H 1S -0.00029 0.00013 0.00015 0.00020 -0.00107 153 2S -0.00029 0.00014 -0.00014 0.00096 -0.00208 154 19 H 1S 0.00002 -0.00028 0.00025 -0.00038 0.00002 155 2S 0.00012 -0.00071 0.00030 -0.00086 0.00011 156 20 H 1S 0.00191 0.00119 -0.00716 0.00092 0.00316 157 2S -0.00134 0.00239 -0.00688 0.00182 0.00276 158 21 H 1S -0.00555 -0.00365 0.00888 -0.01034 -0.00477 159 2S -0.00390 -0.00288 0.00831 -0.01047 -0.00364 160 22 O 1S -0.00009 0.00032 0.00011 0.00004 0.00014 161 2S 0.00020 -0.00062 -0.00024 0.00002 -0.00015 162 2PX -0.00045 -0.00173 -0.00035 0.00025 -0.00038 163 2PY -0.00057 0.00025 0.00010 0.00058 -0.00039 164 2PZ 0.00013 -0.00111 -0.00052 0.00133 0.00079 165 3S 0.00078 -0.00161 -0.00046 -0.00033 -0.00153 166 3PX -0.00014 -0.00150 -0.00014 -0.00019 -0.00067 167 3PY -0.00036 0.00005 -0.00002 0.00062 -0.00052 168 3PZ 0.00024 -0.00108 -0.00038 0.00040 0.00073 169 4XX -0.00006 0.00008 0.00000 0.00023 0.00001 170 4YY 0.00000 0.00004 -0.00003 0.00004 0.00005 171 4ZZ 0.00000 0.00002 0.00002 -0.00017 0.00010 172 4XY 0.00000 -0.00010 -0.00003 0.00001 -0.00003 173 4XZ -0.00003 0.00003 0.00005 0.00001 0.00000 174 4YZ -0.00003 -0.00001 -0.00002 0.00011 0.00001 175 23 O 1S -0.00006 -0.00008 -0.00015 0.00004 -0.00019 176 2S 0.00000 0.00008 0.00040 -0.00009 0.00023 177 2PX -0.00124 0.00055 0.00056 0.00056 0.00079 178 2PY 0.00068 -0.00075 0.00016 -0.00031 -0.00002 179 2PZ -0.00088 -0.00066 0.00125 -0.00040 0.00035 180 3S 0.00020 0.00030 0.00032 -0.00004 0.00155 181 3PX -0.00090 0.00056 0.00027 0.00049 0.00083 182 3PY 0.00056 -0.00065 0.00003 -0.00019 -0.00026 183 3PZ -0.00056 -0.00050 0.00093 -0.00041 0.00022 184 4XX -0.00005 0.00000 0.00008 -0.00005 -0.00002 185 4YY -0.00003 0.00002 0.00001 0.00003 -0.00004 186 4ZZ 0.00000 0.00000 -0.00002 0.00003 -0.00011 187 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00006 188 4XZ -0.00001 -0.00001 -0.00002 -0.00001 0.00001 189 4YZ 0.00006 0.00000 -0.00006 -0.00002 0.00000 76 77 78 79 80 76 6 C 1S 2.05294 77 2S -0.05108 0.30957 78 2PX 0.00160 -0.00242 0.39096 79 2PY 0.00445 -0.00085 -0.00039 0.40662 80 2PZ 0.00023 0.00629 -0.00372 0.00297 0.38430 81 3S -0.22045 0.29871 -0.02785 0.00125 -0.03966 82 3PX 0.00018 0.00403 0.15874 -0.00364 0.00202 83 3PY -0.01952 0.00223 -0.01171 0.16005 -0.02124 84 3PZ 0.00316 -0.00385 0.01340 0.00116 0.16861 85 4XX -0.01369 -0.00721 0.00188 0.00905 -0.00963 86 4YY -0.01740 0.00096 0.00104 -0.02258 0.00006 87 4ZZ -0.01373 -0.00673 -0.00270 0.00947 0.00960 88 4XY 0.00012 -0.00018 0.01211 0.00140 -0.00049 89 4XZ -0.00009 0.00010 -0.01379 -0.00027 -0.00168 90 4YZ 0.00009 0.00008 -0.00077 -0.00119 0.01147 91 7 H 1S 0.01131 -0.02355 -0.04732 0.00061 0.02347 92 2S 0.01495 -0.02308 -0.08773 0.00666 0.04729 93 8 H 1S -0.00740 0.01695 0.03330 0.01818 -0.01773 94 2S -0.01142 0.02086 0.06371 0.03098 -0.03800 95 9 H 1S -0.00252 0.00886 -0.00053 0.00773 0.00087 96 2S -0.00293 0.01471 -0.00341 0.02154 0.00770 97 10 H 1S -0.00306 0.01092 0.00121 0.00864 0.01873 98 2S -0.00475 0.01368 0.00333 0.01891 0.02449 99 11 H 1S 0.00809 -0.02104 -0.01316 -0.00152 -0.03010 100 2S 0.01139 -0.02502 -0.03087 -0.00401 -0.05822 101 12 H 1S -0.05561 0.10460 0.00640 -0.26792 -0.00422 102 2S -0.01435 0.02554 0.01046 -0.23917 -0.01035 103 13 C 1S 0.00098 -0.00191 0.00424 -0.00055 0.00198 104 2S -0.00216 0.00658 -0.01153 0.00278 -0.00579 105 2PX -0.00284 0.00785 -0.01196 0.00228 -0.00758 106 2PY 0.00135 -0.00429 0.01341 0.00408 -0.00104 107 2PZ 0.00168 -0.00531 0.01033 -0.00301 0.00678 108 3S -0.00394 0.00686 -0.02098 0.00566 -0.00248 109 3PX -0.00117 0.00117 -0.00257 0.00054 -0.00209 110 3PY 0.00040 -0.00090 0.00864 -0.00043 -0.00299 111 3PZ 0.00371 -0.00772 0.01915 -0.00508 0.01083 112 4XX 0.00087 -0.00119 0.00295 -0.00053 0.00102 113 4YY 0.00021 -0.00019 -0.00035 -0.00010 0.00019 114 4ZZ -0.00078 0.00120 -0.00237 0.00083 -0.00084 115 4XY -0.00055 0.00099 -0.00275 0.00080 -0.00067 116 4XZ 0.00010 -0.00016 -0.00019 0.00036 0.00017 117 4YZ -0.00077 0.00127 -0.00266 0.00039 -0.00099 118 14 C 1S 0.01022 -0.02036 0.05330 -0.02225 0.03006 119 2S -0.02120 0.03117 -0.11368 0.04271 -0.06895 120 2PX -0.04512 0.08969 -0.18168 0.08729 -0.13205 121 2PY 0.02037 -0.04392 0.10208 -0.02727 0.05913 122 2PZ -0.03675 0.07258 -0.15584 0.05562 -0.08294 123 3S 0.01904 0.01518 -0.11828 0.06989 -0.02710 124 3PX 0.00050 0.00948 -0.05546 0.03178 -0.05987 125 3PY 0.00586 -0.00703 0.04659 0.00775 0.03859 126 3PZ -0.00130 0.02379 -0.06740 0.02466 -0.01467 127 4XX -0.00355 0.00617 0.00405 0.00484 -0.00845 128 4YY 0.00111 -0.00326 0.00389 -0.01002 0.00253 129 4ZZ 0.00039 -0.00108 0.00035 0.00099 0.01045 130 4XY 0.00294 -0.00530 0.00607 0.00470 0.00482 131 4XZ -0.00468 0.00870 -0.01147 0.00556 -0.00073 132 4YZ 0.00191 -0.00336 0.00366 0.00333 0.00110 133 15 C 1S -0.00241 0.00666 -0.00761 0.01004 -0.00221 134 2S 0.00657 -0.01207 0.02213 -0.01970 0.01235 135 2PX 0.00197 -0.00974 0.00613 -0.00643 0.00455 136 2PY -0.01061 0.02838 -0.03205 0.03772 -0.02424 137 2PZ 0.00320 -0.00873 0.01621 -0.00548 0.00523 138 3S -0.00388 -0.02685 0.02924 -0.07797 -0.03036 139 3PX -0.00022 -0.00428 0.00137 -0.00299 0.00828 140 3PY -0.00453 0.01944 -0.02130 0.04630 -0.00636 141 3PZ -0.00314 -0.00651 0.00672 -0.00398 -0.02173 142 4XX -0.00028 0.00028 -0.00069 0.00026 0.00041 143 4YY -0.00039 0.00038 -0.00094 0.00091 -0.00099 144 4ZZ -0.00015 0.00042 0.00012 0.00021 -0.00068 145 4XY 0.00092 -0.00181 0.00516 -0.00361 0.00349 146 4XZ 0.00018 -0.00102 0.00080 -0.00074 -0.00025 147 4YZ 0.00098 -0.00181 0.00513 -0.00242 0.00293 148 16 H 1S -0.00242 0.00325 -0.00660 0.00213 -0.00345 149 2S -0.00600 0.00837 -0.01776 0.00510 -0.01290 150 17 H 1S 0.01118 -0.02250 0.02780 -0.00127 0.03565 151 2S 0.01555 -0.02497 0.04861 0.00033 0.07397 152 18 H 1S -0.00390 0.01020 -0.01892 0.00947 -0.01540 153 2S -0.00588 0.01164 -0.02750 0.01796 -0.02658 154 19 H 1S 0.00301 -0.00494 0.01088 -0.00194 0.00420 155 2S 0.00588 -0.01060 0.02542 -0.00557 0.00895 156 20 H 1S -0.00246 0.00989 -0.00479 0.00824 0.01604 157 2S -0.00395 0.01198 -0.01886 0.01609 0.02141 158 21 H 1S 0.00670 -0.01947 0.01729 -0.00054 -0.02915 159 2S 0.01263 -0.02759 0.05737 -0.00568 -0.05126 160 22 O 1S -0.00212 0.00634 -0.01200 -0.00073 0.00116 161 2S 0.00441 -0.01188 0.02522 0.00241 -0.00031 162 2PX 0.01910 -0.03412 0.07648 -0.01383 0.01526 163 2PY -0.00466 0.01087 -0.01092 -0.00568 -0.01056 164 2PZ 0.01712 -0.02227 0.04536 -0.01767 0.02237 165 3S 0.00724 -0.02757 0.06947 0.00082 -0.02108 166 3PX 0.01398 -0.02847 0.06670 -0.01035 0.00559 167 3PY -0.00368 0.00689 -0.00605 -0.00551 -0.01414 168 3PZ 0.01544 -0.02195 0.04504 -0.01907 0.02604 169 4XX -0.00089 0.00162 -0.00663 0.00171 -0.00182 170 4YY -0.00061 0.00147 -0.00077 -0.00127 0.00013 171 4ZZ 0.00025 0.00013 0.00124 -0.00009 0.00305 172 4XY 0.00073 -0.00181 0.00393 -0.00076 0.00065 173 4XZ -0.00009 0.00073 -0.00107 0.00016 0.00008 174 4YZ 0.00036 -0.00036 0.00039 0.00045 -0.00006 175 23 O 1S -0.00022 -0.00067 0.00082 -0.00061 -0.00147 176 2S -0.00062 0.00255 -0.00549 0.00301 -0.00100 177 2PX -0.00116 0.00942 -0.01090 0.00778 -0.00294 178 2PY 0.00139 -0.00685 0.00749 -0.00978 0.00561 179 2PZ 0.00299 -0.00377 0.00708 -0.00828 0.00390 180 3S 0.00528 -0.00196 0.00320 0.00248 0.02706 181 3PX 0.00000 0.00778 -0.00990 0.00791 0.00440 182 3PY 0.00031 -0.00504 0.00230 -0.00986 0.00098 183 3PZ 0.00214 -0.00157 0.00402 -0.00681 0.00236 184 4XX 0.00005 0.00000 0.00012 0.00047 -0.00057 185 4YY -0.00036 0.00048 -0.00091 0.00039 -0.00145 186 4ZZ -0.00061 0.00065 -0.00219 0.00099 -0.00190 187 4XY -0.00036 0.00033 -0.00078 0.00081 -0.00093 188 4XZ 0.00007 -0.00015 0.00019 -0.00024 0.00022 189 4YZ 0.00009 -0.00036 0.00079 -0.00052 0.00054 81 82 83 84 85 81 3S 0.38040 82 3PX -0.00716 0.07247 83 3PY 0.03854 -0.00744 0.08356 84 3PZ -0.03929 0.00559 -0.01548 0.08282 85 4XX -0.00692 0.00065 0.00303 -0.00371 0.00138 86 4YY 0.00384 0.00047 -0.00795 0.00012 -0.00063 87 4ZZ -0.00737 -0.00111 0.00290 0.00401 -0.00002 88 4XY -0.00099 0.00415 0.00025 0.00015 0.00013 89 4XZ 0.00076 -0.00482 0.00024 -0.00123 0.00006 90 4YZ -0.00123 -0.00004 -0.00135 0.00402 -0.00028 91 7 H 1S -0.05031 -0.02204 -0.00711 0.00982 0.00479 92 2S -0.04494 -0.03578 -0.00489 0.01819 0.00239 93 8 H 1S 0.03327 0.02685 0.00602 -0.01480 0.00071 94 2S 0.04004 0.03863 0.01544 -0.02357 0.00140 95 9 H 1S -0.00043 -0.00123 -0.01350 0.00173 0.00032 96 2S 0.00970 -0.00244 -0.00507 0.00617 -0.00038 97 10 H 1S 0.00493 -0.00754 -0.00675 0.01387 0.00034 98 2S 0.00980 -0.00411 0.00032 0.01465 0.00088 99 11 H 1S -0.02841 0.00081 0.00471 -0.01447 0.00026 100 2S -0.02869 -0.00679 0.00297 -0.02283 0.00218 101 12 H 1S 0.10883 0.00619 -0.10078 -0.00386 -0.00872 102 2S 0.03526 0.00483 -0.08475 -0.00384 -0.00704 103 13 C 1S -0.00495 0.00080 -0.00010 0.00134 0.00012 104 2S 0.00614 -0.00112 -0.00296 -0.00718 -0.00001 105 2PX 0.01994 0.00080 0.00018 -0.01761 -0.00107 106 2PY 0.00007 -0.00374 0.01075 0.00206 0.00140 107 2PZ 0.00881 0.00729 0.01124 0.00739 -0.00034 108 3S 0.00485 -0.00570 -0.00256 -0.00563 -0.00032 109 3PX -0.00281 0.00059 -0.00499 -0.00530 -0.00028 110 3PY 0.01329 0.00314 0.00641 -0.00193 0.00079 111 3PZ -0.02534 0.00833 -0.00870 0.01259 0.00027 112 4XX -0.00738 0.00153 -0.00335 0.00162 0.00041 113 4YY -0.00194 -0.00101 -0.00069 0.00108 -0.00024 114 4ZZ 0.00960 -0.00041 0.00452 -0.00254 -0.00013 115 4XY 0.00310 -0.00200 0.00163 -0.00092 -0.00020 116 4XZ -0.00170 -0.00046 -0.00015 0.00118 0.00002 117 4YZ 0.00730 -0.00042 0.00189 -0.00177 -0.00020 118 14 C 1S 0.00720 0.00470 -0.00298 0.00876 -0.00297 119 2S 0.01255 -0.02505 0.01593 -0.02332 0.00542 120 2PX 0.09675 -0.08194 0.04198 -0.05928 -0.00138 121 2PY -0.03817 0.04942 -0.00822 0.04466 -0.00432 122 2PZ 0.11410 -0.06408 0.03977 -0.04215 0.00509 123 3S -0.02763 -0.01946 0.00906 -0.00242 0.00559 124 3PX -0.01188 -0.02288 0.00438 -0.01928 0.00123 125 3PY -0.00957 0.02539 -0.00186 0.02491 -0.00184 126 3PZ 0.02457 -0.02548 0.00840 -0.00774 0.00219 127 4XX 0.01595 0.00142 0.00588 -0.00591 0.00026 128 4YY -0.00403 0.00106 -0.00391 0.00220 -0.00041 129 4ZZ -0.00942 0.00013 -0.00361 0.00524 -0.00006 130 4XY -0.00505 0.00188 0.00281 0.00308 0.00026 131 4XZ 0.01269 -0.00490 0.00428 -0.00160 -0.00049 132 4YZ -0.00409 0.00269 0.00117 0.00002 0.00001 133 15 C 1S 0.00156 -0.00324 0.00159 -0.00336 -0.00018 134 2S -0.01551 0.01142 -0.00908 0.00916 0.00003 135 2PX 0.00695 0.01130 0.01390 0.00841 -0.00013 136 2PY 0.04299 -0.02472 0.01159 -0.03324 0.00314 137 2PZ -0.02020 0.02578 0.00769 0.00084 0.00002 138 3S -0.01412 0.00656 -0.02117 -0.00771 0.00119 139 3PX -0.00739 0.00067 -0.00163 0.00835 -0.00051 140 3PY 0.02620 -0.00869 0.01487 -0.01285 0.00254 141 3PZ -0.00778 0.01143 0.00275 -0.01076 0.00140 142 4XX -0.00084 -0.00057 0.00030 -0.00071 -0.00011 143 4YY 0.00025 0.00079 0.00025 0.00068 0.00014 144 4ZZ 0.00101 -0.00106 -0.00037 -0.00089 0.00007 145 4XY -0.00218 0.00239 -0.00197 0.00148 0.00003 146 4XZ 0.00212 0.00066 0.00207 -0.00016 0.00003 147 4YZ -0.00388 0.00286 -0.00156 0.00176 -0.00019 148 16 H 1S 0.03378 0.00164 0.01712 -0.00736 -0.00055 149 2S 0.06898 -0.00355 0.03403 -0.01819 -0.00108 150 17 H 1S -0.07210 0.01924 -0.02005 0.01881 0.00016 151 2S -0.08274 0.02340 -0.02526 0.03651 -0.00123 152 18 H 1S 0.02248 -0.02125 -0.00155 -0.01135 0.00121 153 2S 0.02263 -0.02209 0.00262 -0.01683 0.00121 154 19 H 1S -0.03077 0.00274 -0.01239 0.01075 0.00146 155 2S -0.05235 0.00821 -0.02151 0.01680 0.00180 156 20 H 1S -0.00122 0.00609 -0.00730 0.01689 0.00113 157 2S 0.00440 -0.00032 -0.00216 0.01792 0.00152 158 21 H 1S -0.01623 0.00017 0.00807 -0.01933 0.00182 159 2S -0.03634 0.01453 -0.00059 -0.01942 0.00380 160 22 O 1S -0.00386 0.00320 -0.00825 -0.00363 -0.00106 161 2S 0.01448 -0.00537 0.01959 0.00659 0.00235 162 2PX -0.13027 0.04346 -0.04716 0.02830 0.01107 163 2PY 0.05014 0.03124 -0.00721 -0.03214 0.00130 164 2PZ -0.21084 0.01236 -0.09270 0.05398 0.00210 165 3S 0.00137 -0.00044 0.02532 0.00960 0.00144 166 3PX -0.10160 0.03362 -0.03671 0.01915 0.00675 167 3PY 0.03474 0.02101 -0.00416 -0.02408 0.00130 168 3PZ -0.15867 0.01452 -0.06883 0.04387 0.00207 169 4XX -0.00100 -0.00232 -0.00019 -0.00030 0.00044 170 4YY 0.00426 0.00178 -0.00069 -0.00207 -0.00004 171 4ZZ -0.00051 0.00068 -0.00017 0.00103 -0.00017 172 4XY -0.00473 0.00300 -0.00179 0.00101 0.00042 173 4XZ -0.00125 -0.00076 -0.00105 0.00030 -0.00004 174 4YZ -0.00672 -0.00009 -0.00278 0.00128 0.00013 175 23 O 1S 0.00858 -0.00087 0.00295 -0.00219 0.00046 176 2S -0.01770 0.00019 -0.00555 0.00098 -0.00085 177 2PX -0.01721 -0.00541 -0.01873 -0.00812 0.00008 178 2PY 0.01286 0.01870 0.00296 0.01411 -0.00024 179 2PZ -0.01721 0.00323 -0.01738 0.01235 -0.00063 180 3S -0.04118 0.00369 -0.01216 0.02491 -0.00307 181 3PX -0.00895 -0.00585 -0.01178 -0.00184 -0.00054 182 3PY 0.01280 0.01278 0.00266 0.00708 -0.00022 183 3PZ -0.01262 0.00068 -0.01447 0.00819 -0.00037 184 4XX -0.00088 0.00014 -0.00016 -0.00030 0.00016 185 4YY 0.00037 -0.00081 -0.00006 -0.00180 0.00009 186 4ZZ 0.00322 -0.00126 0.00143 -0.00132 0.00009 187 4XY 0.00167 -0.00041 0.00111 -0.00032 0.00007 188 4XZ -0.00027 0.00049 -0.00010 0.00019 -0.00002 189 4YZ 0.00024 0.00036 0.00032 0.00009 -0.00002 86 87 88 89 90 86 4YY 0.00181 87 4ZZ -0.00071 0.00141 88 4XY -0.00004 -0.00006 0.00070 89 4XZ -0.00003 -0.00003 -0.00036 0.00115 90 4YZ 0.00008 0.00020 -0.00004 0.00003 0.00070 91 7 H 1S -0.00425 0.00246 -0.00348 -0.00145 0.00186 92 2S -0.00401 0.00327 -0.00502 0.00127 0.00278 93 8 H 1S -0.00235 0.00033 -0.00103 -0.00050 0.00042 94 2S -0.00308 -0.00013 -0.00026 -0.00158 -0.00020 95 9 H 1S 0.00028 0.00029 -0.00008 0.00000 0.00015 96 2S 0.00101 -0.00028 -0.00025 0.00002 0.00019 97 10 H 1S -0.00108 0.00096 0.00014 -0.00106 -0.00116 98 2S -0.00199 0.00089 0.00015 -0.00116 -0.00113 99 11 H 1S -0.00289 0.00521 0.00021 0.00622 -0.00200 100 2S -0.00239 0.00199 -0.00047 0.00683 -0.00313 101 12 H 1S 0.01678 -0.00920 -0.00081 -0.00007 0.00072 102 2S 0.01591 -0.00789 -0.00069 -0.00028 0.00039 103 13 C 1S 0.00025 -0.00017 -0.00012 -0.00021 -0.00023 104 2S -0.00063 0.00055 0.00044 0.00084 0.00048 105 2PX -0.00001 0.00129 0.00034 0.00089 0.00016 106 2PY -0.00054 -0.00099 0.00067 -0.00055 -0.00002 107 2PZ 0.00084 -0.00052 -0.00030 -0.00013 -0.00026 108 3S -0.00105 0.00104 0.00063 0.00139 0.00066 109 3PX -0.00016 0.00075 0.00057 0.00001 0.00031 110 3PY 0.00018 -0.00091 0.00014 -0.00045 -0.00010 111 3PZ 0.00049 -0.00003 0.00028 -0.00053 0.00012 112 4XX -0.00009 -0.00009 0.00010 -0.00020 0.00009 113 4YY 0.00010 0.00008 -0.00009 0.00005 -0.00007 114 4ZZ 0.00002 -0.00005 -0.00008 0.00012 -0.00002 115 4XY -0.00003 0.00009 -0.00003 0.00011 -0.00001 116 4XZ -0.00005 -0.00002 -0.00002 0.00001 0.00000 117 4YZ 0.00009 0.00008 -0.00013 0.00004 -0.00003 118 14 C 1S 0.00105 -0.00087 0.00267 -0.00469 0.00185 119 2S -0.00305 0.00020 -0.00576 0.00945 -0.00376 120 2PX -0.00428 -0.00049 -0.00565 0.00817 -0.00472 121 2PY 0.00786 -0.00258 -0.00375 -0.00610 -0.00261 122 2PZ -0.00102 -0.00813 -0.00631 0.00200 -0.00271 123 3S -0.00514 0.00138 -0.00600 0.01049 -0.00242 124 3PX -0.00247 0.00061 -0.00179 0.00324 -0.00248 125 3PY 0.00208 -0.00003 -0.00144 -0.00348 -0.00072 126 3PZ -0.00109 -0.00278 -0.00282 0.00132 -0.00019 127 4XX -0.00022 -0.00035 0.00027 -0.00043 -0.00019 128 4YY 0.00084 -0.00033 -0.00014 -0.00015 -0.00006 129 4ZZ -0.00037 0.00061 0.00026 0.00011 0.00050 130 4XY -0.00029 0.00015 0.00019 -0.00024 0.00009 131 4XZ -0.00019 0.00011 -0.00037 0.00050 -0.00005 132 4YZ -0.00027 0.00038 0.00016 0.00010 0.00005 133 15 C 1S -0.00118 0.00094 0.00085 -0.00014 0.00061 134 2S 0.00275 -0.00184 -0.00135 0.00016 -0.00092 135 2PX 0.00091 -0.00171 -0.00099 0.00107 -0.00068 136 2PY -0.00704 0.00199 0.00584 0.00100 0.00371 137 2PZ 0.00071 -0.00136 -0.00017 0.00024 -0.00024 138 3S 0.00569 -0.00500 -0.00164 0.00000 -0.00205 139 3PX 0.00011 0.00038 -0.00035 -0.00036 -0.00037 140 3PY -0.00447 0.00088 0.00205 0.00100 0.00149 141 3PZ 0.00005 -0.00129 -0.00039 0.00021 -0.00053 142 4XX -0.00019 0.00017 0.00020 -0.00005 0.00011 143 4YY 0.00013 -0.00012 -0.00033 0.00021 -0.00022 144 4ZZ -0.00019 0.00012 0.00022 -0.00007 0.00018 145 4XY 0.00019 -0.00005 0.00014 -0.00016 0.00013 146 4XZ 0.00009 -0.00021 -0.00007 0.00006 -0.00004 147 4YZ 0.00009 0.00020 0.00016 -0.00010 0.00005 148 16 H 1S 0.00025 -0.00018 -0.00026 0.00047 -0.00018 149 2S 0.00051 -0.00072 -0.00098 0.00055 -0.00064 150 17 H 1S -0.00308 0.00604 0.00269 0.00340 0.00180 151 2S -0.00280 0.00621 0.00329 0.00031 0.00326 152 18 H 1S -0.00140 0.00027 0.00077 0.00032 0.00055 153 2S -0.00218 0.00082 0.00045 0.00011 0.00043 154 19 H 1S -0.00050 -0.00046 0.00041 -0.00077 0.00032 155 2S -0.00024 -0.00039 0.00077 -0.00166 0.00039 156 20 H 1S -0.00109 0.00021 0.00004 0.00148 -0.00101 157 2S -0.00166 0.00016 -0.00019 0.00285 -0.00099 158 21 H 1S -0.00265 0.00325 0.00027 -0.00695 -0.00212 159 2S -0.00182 -0.00016 0.00189 -0.00644 -0.00321 160 22 O 1S -0.00005 0.00025 -0.00012 0.00038 0.00031 161 2S 0.00016 -0.00054 0.00051 -0.00080 -0.00038 162 2PX -0.00230 -0.00319 0.00321 -0.00281 0.00130 163 2PY 0.00021 0.00006 -0.00024 -0.00017 0.00060 164 2PZ -0.00030 0.00021 0.00164 -0.00109 0.00046 165 3S 0.00114 -0.00068 0.00118 -0.00336 -0.00227 166 3PX -0.00148 -0.00149 0.00279 -0.00271 0.00057 167 3PY 0.00003 -0.00017 0.00004 -0.00009 0.00024 168 3PZ -0.00007 0.00002 0.00155 -0.00097 0.00074 169 4XX -0.00023 -0.00014 -0.00016 0.00037 0.00001 170 4YY 0.00011 -0.00005 -0.00001 0.00003 0.00010 171 4ZZ -0.00006 0.00016 0.00011 0.00004 0.00016 172 4XY 0.00006 -0.00019 0.00000 -0.00017 -0.00004 173 4XZ 0.00002 -0.00010 -0.00003 -0.00012 0.00001 174 4YZ -0.00012 0.00003 0.00010 0.00003 0.00005 175 23 O 1S 0.00003 -0.00029 -0.00006 0.00007 0.00002 176 2S -0.00031 0.00053 0.00021 0.00012 0.00000 177 2PX -0.00150 0.00250 0.00146 -0.00064 0.00108 178 2PY 0.00179 -0.00146 -0.00184 -0.00062 -0.00078 179 2PZ 0.00104 0.00093 -0.00035 -0.00076 -0.00001 180 3S 0.00025 0.00211 -0.00039 -0.00084 -0.00037 181 3PX -0.00113 0.00228 0.00097 -0.00060 0.00077 182 3PY 0.00158 -0.00125 -0.00155 -0.00028 -0.00064 183 3PZ 0.00075 0.00065 -0.00023 -0.00050 0.00010 184 4XX -0.00008 -0.00007 0.00007 0.00004 0.00006 185 4YY -0.00007 0.00000 0.00007 0.00008 0.00005 186 4ZZ -0.00008 -0.00005 -0.00003 0.00010 0.00001 187 4XY -0.00012 -0.00004 0.00004 0.00008 0.00001 188 4XZ 0.00002 0.00002 -0.00001 0.00001 0.00000 189 4YZ 0.00007 -0.00006 -0.00004 -0.00003 -0.00004 91 92 93 94 95 91 7 H 1S 0.21642 92 2S 0.16937 0.15344 93 8 H 1S -0.02049 -0.02553 0.21642 94 2S -0.02553 -0.03384 0.16937 0.15344 95 9 H 1S -0.00969 -0.01612 -0.02074 -0.02429 0.21652 96 2S -0.02008 -0.02472 -0.02238 -0.02595 0.17485 97 10 H 1S -0.00086 -0.00115 0.00195 0.00472 -0.01320 98 2S -0.00033 -0.00118 0.00881 0.01151 -0.01280 99 11 H 1S 0.00195 0.00472 -0.00086 -0.00115 -0.00594 100 2S 0.00881 0.01151 -0.00033 -0.00118 -0.01247 101 12 H 1S -0.02074 -0.02429 -0.00969 -0.01612 0.00079 102 2S -0.02238 -0.02595 -0.02008 -0.02472 -0.00143 103 13 C 1S 0.00008 -0.00001 0.00008 -0.00001 0.00064 104 2S 0.00070 0.00166 0.00070 0.00166 -0.00240 105 2PX 0.00077 0.00380 0.00077 0.00380 0.00000 106 2PY -0.00349 -0.00559 0.00349 0.00559 0.00451 107 2PZ 0.00023 0.00095 0.00023 0.00095 0.00356 108 3S -0.00066 0.00060 -0.00066 0.00060 -0.00499 109 3PX -0.00195 -0.00125 -0.00195 -0.00125 -0.00117 110 3PY -0.00281 -0.00564 0.00281 0.00564 -0.00094 111 3PZ -0.00165 -0.00252 -0.00165 -0.00252 0.00149 112 4XX -0.00029 -0.00088 -0.00029 -0.00088 -0.00052 113 4YY 0.00015 0.00033 0.00015 0.00033 0.00027 114 4ZZ 0.00043 0.00079 0.00043 0.00079 0.00021 115 4XY 0.00049 0.00123 -0.00049 -0.00123 0.00018 116 4XZ 0.00012 0.00008 0.00012 0.00008 -0.00032 117 4YZ 0.00037 0.00051 -0.00037 -0.00051 -0.00056 118 14 C 1S -0.00388 -0.00601 0.00002 0.00163 -0.00687 119 2S 0.00881 0.01280 -0.00029 -0.00366 0.01357 120 2PX 0.01215 0.02985 0.00337 -0.00173 0.00346 121 2PY -0.00738 -0.01416 0.00212 0.00277 0.03403 122 2PZ 0.01439 0.01932 -0.00062 -0.00381 0.00194 123 3S 0.02296 0.03095 -0.00306 -0.01212 0.04716 124 3PX 0.00252 0.00646 0.00343 0.00269 -0.00004 125 3PY -0.00451 -0.00846 0.00165 0.00228 0.03113 126 3PZ 0.02012 0.02362 -0.00131 -0.00543 0.00028 127 4XX -0.00208 -0.00309 0.00114 0.00260 -0.00081 128 4YY 0.00007 -0.00002 -0.00052 -0.00101 0.00038 129 4ZZ 0.00131 0.00183 -0.00027 -0.00092 -0.00062 130 4XY -0.00028 -0.00070 0.00053 0.00128 -0.00173 131 4XZ 0.00109 0.00284 0.00003 -0.00064 0.00046 132 4YZ -0.00019 -0.00023 0.00074 0.00119 -0.00095 133 15 C 1S 0.00002 0.00163 -0.00388 -0.00601 0.00808 134 2S -0.00029 -0.00366 0.00881 0.01280 -0.01807 135 2PX 0.00337 -0.00172 0.01215 0.02985 -0.02704 136 2PY -0.00212 -0.00277 0.00738 0.01416 -0.02581 137 2PZ -0.00062 -0.00380 0.01439 0.01932 -0.00773 138 3S -0.00306 -0.01212 0.02296 0.03095 -0.04378 139 3PX 0.00343 0.00269 0.00252 0.00646 -0.02021 140 3PY -0.00165 -0.00228 0.00451 0.00846 -0.00145 141 3PZ -0.00131 -0.00543 0.02012 0.02362 -0.00877 142 4XX 0.00114 0.00260 -0.00208 -0.00309 -0.00087 143 4YY -0.00052 -0.00101 0.00007 -0.00002 0.00644 144 4ZZ -0.00027 -0.00092 0.00131 0.00183 -0.00229 145 4XY -0.00053 -0.00128 0.00028 0.00070 0.00482 146 4XZ 0.00003 -0.00064 0.00109 0.00284 -0.00048 147 4YZ -0.00074 -0.00119 0.00019 0.00023 0.00348 148 16 H 1S 0.00126 0.00303 0.00126 0.00303 0.00141 149 2S 0.00306 0.00577 0.00306 0.00577 0.00338 150 17 H 1S -0.00027 0.00067 -0.00010 -0.00038 -0.00660 151 2S 0.00557 0.00607 0.00152 0.00091 -0.01243 152 18 H 1S -0.00011 -0.00038 -0.00027 0.00067 -0.01624 153 2S 0.00152 0.00091 0.00557 0.00607 -0.01815 154 19 H 1S -0.00158 -0.00428 -0.00158 -0.00428 -0.00241 155 2S -0.00373 -0.00745 -0.00373 -0.00745 -0.00183 156 20 H 1S 0.00327 0.01132 -0.00671 -0.01899 -0.01146 157 2S 0.00828 0.02018 -0.01873 -0.03341 -0.00984 158 21 H 1S -0.00671 -0.01899 0.00327 0.01132 -0.00644 159 2S -0.01873 -0.03341 0.00828 0.02018 -0.01117 160 22 O 1S 0.00192 0.00372 -0.00107 -0.00274 0.00022 161 2S -0.00325 -0.00770 0.00251 0.00675 -0.00173 162 2PX -0.01304 -0.03080 0.00240 0.00901 -0.00821 163 2PY -0.00115 -0.00753 -0.00020 0.00686 -0.01124 164 2PZ -0.00600 -0.00820 -0.00132 -0.00496 0.00547 165 3S -0.01642 -0.02447 0.00774 0.01551 -0.00083 166 3PX -0.01370 -0.02653 0.00293 0.00857 -0.00684 167 3PY -0.00219 -0.00704 -0.00010 0.00510 -0.01032 168 3PZ -0.00477 -0.00800 -0.00061 -0.00296 0.00471 169 4XX 0.00090 0.00108 -0.00031 -0.00065 -0.00053 170 4YY 0.00017 0.00005 -0.00015 0.00011 -0.00041 171 4ZZ 0.00039 0.00065 0.00014 0.00019 -0.00047 172 4XY -0.00068 -0.00158 0.00015 0.00048 0.00056 173 4XZ 0.00016 0.00025 0.00000 -0.00014 0.00013 174 4YZ -0.00004 -0.00003 0.00010 0.00008 -0.00041 175 23 O 1S -0.00107 -0.00274 0.00192 0.00372 0.00173 176 2S 0.00251 0.00675 -0.00325 -0.00770 -0.00387 177 2PX 0.00240 0.00901 -0.01304 -0.03080 -0.01225 178 2PY 0.00020 -0.00686 0.00115 0.00753 -0.00622 179 2PZ -0.00132 -0.00496 -0.00600 -0.00820 -0.00348 180 3S 0.00775 0.01551 -0.01642 -0.02447 -0.00391 181 3PX 0.00293 0.00857 -0.01370 -0.02653 -0.00943 182 3PY 0.00010 -0.00510 0.00218 0.00704 -0.00471 183 3PZ -0.00061 -0.00296 -0.00477 -0.00800 -0.00061 184 4XX -0.00031 -0.00065 0.00090 0.00108 -0.00108 185 4YY -0.00015 0.00011 0.00017 0.00005 0.00133 186 4ZZ 0.00014 0.00019 0.00039 0.00065 -0.00012 187 4XY -0.00015 -0.00048 0.00068 0.00158 0.00001 188 4XZ 0.00000 -0.00014 0.00016 0.00025 0.00011 189 4YZ -0.00010 -0.00008 0.00004 0.00003 0.00089 96 97 98 99 100 96 2S 0.16180 97 10 H 1S -0.01061 0.21436 98 2S -0.00999 0.17097 0.15413 99 11 H 1S -0.01563 -0.02857 -0.03309 0.21436 100 2S -0.02183 -0.03309 -0.03655 0.17097 0.15413 101 12 H 1S -0.00143 -0.00594 -0.01247 -0.01320 -0.01280 102 2S 0.00071 -0.01563 -0.02183 -0.01061 -0.00999 103 13 C 1S 0.00332 -0.00163 -0.00215 -0.00163 -0.00215 104 2S -0.01047 0.00392 0.00596 0.00392 0.00595 105 2PX -0.00854 0.00291 0.00603 0.00291 0.00603 106 2PY -0.00245 0.00113 0.00308 -0.00113 -0.00308 107 2PZ 0.01286 0.00497 0.00657 0.00497 0.00656 108 3S -0.01431 0.00603 0.00724 0.00603 0.00724 109 3PX -0.00577 -0.00275 -0.00153 -0.00275 -0.00152 110 3PY -0.00217 -0.00226 -0.00165 0.00226 0.00165 111 3PZ 0.00522 0.00367 0.00370 0.00366 0.00370 112 4XX -0.00102 -0.00051 -0.00060 -0.00051 -0.00060 113 4YY 0.00088 -0.00025 0.00000 -0.00025 0.00000 114 4ZZ 0.00052 0.00029 0.00018 0.00029 0.00018 115 4XY 0.00008 -0.00012 0.00044 0.00012 -0.00044 116 4XZ 0.00008 -0.00029 -0.00012 -0.00029 -0.00012 117 4YZ 0.00018 -0.00004 0.00053 0.00004 -0.00053 118 14 C 1S -0.00988 -0.00001 -0.00134 -0.00685 -0.00839 119 2S 0.01941 -0.00141 -0.00066 0.01715 0.02496 120 2PX 0.01088 -0.00126 0.00163 0.02629 0.04278 121 2PY 0.06422 0.00206 0.00097 -0.01051 -0.01622 122 2PZ 0.01085 -0.00073 -0.00186 0.02303 0.04476 123 3S 0.05611 0.00462 0.00983 0.02598 0.03352 124 3PX 0.00029 -0.00405 -0.00577 0.02822 0.03478 125 3PY 0.04475 0.00964 0.00831 -0.01850 -0.02257 126 3PZ 0.00315 0.00027 0.00213 0.00972 0.01941 127 4XX -0.00115 0.00035 0.00024 0.00084 0.00041 128 4YY 0.00127 0.00016 0.00007 0.00008 0.00006 129 4ZZ -0.00179 -0.00003 0.00005 -0.00263 -0.00285 130 4XY -0.00165 0.00094 0.00144 -0.00073 -0.00113 131 4XZ 0.00146 0.00014 0.00071 -0.00066 -0.00050 132 4YZ -0.00135 0.00067 0.00152 -0.00075 -0.00138 133 15 C 1S 0.01086 -0.00685 -0.00839 -0.00001 -0.00134 134 2S -0.01991 0.01715 0.02496 -0.00141 -0.00066 135 2PX -0.04016 0.02629 0.04278 -0.00125 0.00164 136 2PY -0.05822 0.01051 0.01622 -0.00206 -0.00097 137 2PZ -0.01742 0.02303 0.04476 -0.00073 -0.00186 138 3S -0.04516 0.02598 0.03352 0.00462 0.00983 139 3PX -0.02114 0.02822 0.03477 -0.00405 -0.00577 140 3PY -0.01049 0.01850 0.02256 -0.00965 -0.00831 141 3PZ -0.01396 0.00972 0.01941 0.00027 0.00213 142 4XX -0.00235 0.00084 0.00041 0.00035 0.00024 143 4YY 0.00789 0.00007 0.00006 0.00016 0.00007 144 4ZZ -0.00337 -0.00263 -0.00285 -0.00003 0.00005 145 4XY 0.00234 0.00073 0.00113 -0.00094 -0.00144 146 4XZ -0.00196 -0.00066 -0.00050 0.00014 0.00071 147 4YZ 0.00269 0.00075 0.00138 -0.00067 -0.00152 148 16 H 1S 0.00383 0.00351 0.00523 0.00351 0.00523 149 2S 0.00857 -0.00105 0.00006 -0.00105 0.00006 150 17 H 1S -0.01778 0.00220 0.00501 -0.01084 -0.01867 151 2S -0.02365 0.00647 0.00955 -0.02248 -0.03072 152 18 H 1S -0.01972 -0.01084 -0.01867 0.00220 0.00501 153 2S -0.02178 -0.02248 -0.03072 0.00647 0.00955 154 19 H 1S -0.00316 -0.00204 -0.00333 -0.00204 -0.00332 155 2S -0.00136 -0.00566 -0.00699 -0.00566 -0.00699 156 20 H 1S -0.00787 -0.02492 -0.04795 0.01578 0.03098 157 2S -0.00373 -0.04818 -0.05035 0.02952 0.04210 158 21 H 1S -0.01570 0.01578 0.03098 -0.02492 -0.04795 159 2S -0.02054 0.02952 0.04209 -0.04818 -0.05035 160 22 O 1S -0.00073 0.00030 0.00038 -0.00142 -0.00134 161 2S -0.00010 -0.00076 0.00004 0.00191 0.00159 162 2PX -0.02364 0.00029 -0.00764 0.00504 0.01227 163 2PY -0.01715 0.00247 0.00236 0.00124 0.00012 164 2PZ 0.00027 -0.00408 -0.01189 0.00448 0.02220 165 3S 0.00635 -0.00191 -0.00501 0.01186 0.00866 166 3PX -0.01802 0.00043 -0.00671 0.00410 0.00834 167 3PY -0.01452 0.00155 0.00086 0.00491 0.00376 168 3PZ 0.00018 -0.00382 -0.00942 0.00074 0.01207 169 4XX -0.00076 -0.00038 -0.00037 0.00048 0.00132 170 4YY -0.00095 0.00009 0.00026 -0.00012 -0.00018 171 4ZZ -0.00062 0.00012 0.00049 -0.00138 -0.00159 172 4XY 0.00056 -0.00007 -0.00041 0.00018 0.00039 173 4XZ 0.00008 -0.00003 -0.00009 -0.00040 0.00006 174 4YZ -0.00090 -0.00003 -0.00013 0.00042 0.00126 175 23 O 1S -0.00536 -0.00142 -0.00134 0.00030 0.00038 176 2S 0.01049 0.00191 0.00159 -0.00076 0.00004 177 2PX -0.01369 0.00503 0.01226 0.00029 -0.00764 178 2PY 0.02071 -0.00124 -0.00012 -0.00247 -0.00236 179 2PZ -0.00453 0.00448 0.02219 -0.00408 -0.01189 180 3S 0.02446 0.01186 0.00866 -0.00191 -0.00501 181 3PX -0.00967 0.00409 0.00834 0.00043 -0.00671 182 3PY 0.01334 -0.00491 -0.00376 -0.00155 -0.00086 183 3PZ 0.00005 0.00074 0.01206 -0.00382 -0.00942 184 4XX -0.00164 0.00048 0.00132 -0.00038 -0.00037 185 4YY -0.00060 -0.00012 -0.00018 0.00009 0.00026 186 4ZZ -0.00035 -0.00138 -0.00159 0.00012 0.00049 187 4XY -0.00025 -0.00018 -0.00039 0.00007 0.00041 188 4XZ -0.00021 -0.00040 0.00006 -0.00003 -0.00009 189 4YZ 0.00122 -0.00042 -0.00126 0.00003 0.00013 101 102 103 104 105 101 12 H 1S 0.21652 102 2S 0.17485 0.16180 103 13 C 1S 0.00064 0.00332 2.05011 104 2S -0.00240 -0.01047 -0.06561 0.34381 105 2PX 0.00000 -0.00854 0.01502 -0.02868 0.41753 106 2PY -0.00451 0.00245 0.00000 0.00000 0.00000 107 2PZ 0.00356 0.01286 -0.01409 0.02301 0.04319 108 3S -0.00499 -0.01431 -0.15366 0.26382 -0.03902 109 3PX -0.00117 -0.00577 0.00655 -0.01718 0.15647 110 3PY 0.00094 0.00217 0.00000 0.00000 0.00000 111 3PZ 0.00149 0.00522 -0.01286 0.02463 0.00217 112 4XX -0.00052 -0.00102 -0.01768 0.00036 -0.02126 113 4YY 0.00027 0.00088 -0.01290 -0.01080 0.01653 114 4ZZ 0.00021 0.00052 -0.01762 -0.00016 0.00710 115 4XY -0.00018 -0.00008 0.00000 0.00000 0.00000 116 4XZ -0.00032 0.00008 -0.00146 0.00315 -0.01536 117 4YZ 0.00056 -0.00018 0.00000 0.00000 0.00000 118 14 C 1S 0.00808 0.01086 -0.00285 0.00474 0.01086 119 2S -0.01807 -0.01991 0.00502 -0.01278 -0.02725 120 2PX -0.02705 -0.04017 -0.00710 0.01728 0.03222 121 2PY 0.02581 0.05822 0.01093 -0.03301 -0.02130 122 2PZ -0.00773 -0.01742 0.00478 -0.01071 -0.02157 123 3S -0.04378 -0.04515 0.00691 -0.00869 -0.04403 124 3PX -0.02021 -0.02114 -0.00414 0.00604 0.01675 125 3PY 0.00145 0.01049 0.00805 -0.01907 -0.00710 126 3PZ -0.00877 -0.01396 0.00211 -0.00007 -0.01194 127 4XX -0.00087 -0.00235 0.00017 -0.00007 0.00310 128 4YY 0.00645 0.00789 0.00092 -0.00266 -0.00374 129 4ZZ -0.00229 -0.00337 -0.00124 0.00265 0.00300 130 4XY -0.00482 -0.00234 0.00185 -0.00430 -0.00534 131 4XZ -0.00048 -0.00196 -0.00037 0.00044 -0.00158 132 4YZ -0.00348 -0.00269 -0.00091 0.00217 0.00304 133 15 C 1S -0.00687 -0.00988 -0.00285 0.00474 0.01086 134 2S 0.01357 0.01941 0.00502 -0.01278 -0.02725 135 2PX 0.00346 0.01088 -0.00710 0.01728 0.03221 136 2PY -0.03403 -0.06422 -0.01093 0.03301 0.02131 137 2PZ 0.00194 0.01084 0.00478 -0.01071 -0.02157 138 3S 0.04716 0.05611 0.00691 -0.00869 -0.04402 139 3PX -0.00004 0.00029 -0.00414 0.00604 0.01675 140 3PY -0.03113 -0.04475 -0.00805 0.01907 0.00710 141 3PZ 0.00028 0.00314 0.00211 -0.00007 -0.01194 142 4XX -0.00081 -0.00115 0.00017 -0.00007 0.00310 143 4YY 0.00038 0.00127 0.00092 -0.00266 -0.00374 144 4ZZ -0.00062 -0.00179 -0.00124 0.00265 0.00300 145 4XY 0.00173 0.00165 -0.00185 0.00430 0.00534 146 4XZ 0.00046 0.00147 -0.00037 0.00044 -0.00158 147 4YZ 0.00095 0.00135 0.00091 -0.00217 -0.00304 148 16 H 1S 0.00141 0.00383 -0.06048 0.12397 0.05599 149 2S 0.00338 0.00857 -0.01044 0.03227 0.06315 150 17 H 1S -0.01624 -0.01972 -0.00578 0.01513 0.01463 151 2S -0.01816 -0.02178 -0.00705 0.01827 0.02302 152 18 H 1S -0.00660 -0.01777 -0.00578 0.01513 0.01463 153 2S -0.01242 -0.02364 -0.00705 0.01827 0.02302 154 19 H 1S -0.00241 -0.00316 -0.06045 0.12697 -0.26405 155 2S -0.00183 -0.00136 -0.01487 0.04168 -0.21204 156 20 H 1S -0.00644 -0.01570 0.00232 -0.00614 -0.00385 157 2S -0.01117 -0.02054 0.00146 -0.00487 -0.00468 158 21 H 1S -0.01146 -0.00787 0.00232 -0.00613 -0.00385 159 2S -0.00984 -0.00373 0.00146 -0.00487 -0.00468 160 22 O 1S 0.00173 -0.00536 0.00293 -0.00082 -0.01604 161 2S -0.00387 0.01049 -0.00589 0.00087 0.03988 162 2PX -0.01225 -0.01369 0.02339 -0.04663 -0.05523 163 2PY 0.00622 -0.02070 -0.05818 0.12753 0.14948 164 2PZ -0.00348 -0.00453 -0.02416 0.04866 0.05241 165 3S -0.00391 0.02446 0.02493 -0.05993 0.02310 166 3PX -0.00943 -0.00967 0.00585 -0.01351 -0.03496 167 3PY 0.00471 -0.01334 -0.03372 0.07443 0.08679 168 3PZ -0.00061 0.00005 -0.00803 0.01725 0.01631 169 4XX -0.00108 -0.00164 -0.00015 -0.00049 -0.00969 170 4YY 0.00133 -0.00060 -0.00688 0.01264 0.01103 171 4ZZ -0.00012 -0.00035 -0.00024 0.00030 0.00098 172 4XY -0.00001 0.00025 0.00292 -0.00544 0.00363 173 4XZ 0.00011 -0.00021 0.00129 -0.00184 0.00223 174 4YZ -0.00089 -0.00122 -0.00376 0.00691 0.00528 175 23 O 1S 0.00023 -0.00073 0.00293 -0.00082 -0.01604 176 2S -0.00173 -0.00010 -0.00589 0.00087 0.03988 177 2PX -0.00821 -0.02364 0.02339 -0.04663 -0.05522 178 2PY 0.01124 0.01715 0.05818 -0.12754 -0.14947 179 2PZ 0.00547 0.00027 -0.02416 0.04866 0.05240 180 3S -0.00084 0.00635 0.02493 -0.05993 0.02310 181 3PX -0.00684 -0.01802 0.00585 -0.01351 -0.03496 182 3PY 0.01032 0.01452 0.03372 -0.07443 -0.08679 183 3PZ 0.00471 0.00018 -0.00803 0.01725 0.01630 184 4XX -0.00053 -0.00076 -0.00015 -0.00050 -0.00969 185 4YY -0.00041 -0.00095 -0.00688 0.01264 0.01103 186 4ZZ -0.00047 -0.00062 -0.00024 0.00030 0.00098 187 4XY -0.00056 -0.00056 -0.00292 0.00544 -0.00363 188 4XZ 0.00013 0.00008 0.00129 -0.00184 0.00223 189 4YZ 0.00041 0.00090 0.00376 -0.00691 -0.00528 106 107 108 109 110 106 2PY 0.29217 107 2PZ 0.00000 0.42080 108 3S 0.00000 0.05073 0.23643 109 3PX 0.00000 0.01206 -0.01104 0.06446 110 3PY 0.07699 0.00000 0.00000 0.00000 0.03170 111 3PZ 0.00000 0.13492 0.02568 0.00184 0.00000 112 4XX 0.00000 -0.01183 0.00219 -0.00633 0.00000 113 4YY 0.00000 -0.01515 -0.01234 0.00591 0.00000 114 4ZZ 0.00000 0.02440 0.00263 0.00087 0.00000 115 4XY 0.02127 0.00000 0.00000 0.00000 0.00455 116 4XZ 0.00000 0.00897 0.00497 -0.00515 0.00000 117 4YZ -0.01869 0.00000 0.00000 0.00000 -0.00226 118 14 C 1S -0.00091 -0.00661 0.00911 0.00876 -0.00110 119 2S 0.00296 0.01574 -0.01045 -0.01512 0.00267 120 2PX -0.04194 -0.02364 0.02672 0.01342 -0.03486 121 2PY -0.02253 0.02160 -0.05100 -0.01991 0.00020 122 2PZ 0.03412 0.00566 -0.02189 -0.01581 0.03201 123 3S -0.02091 0.02625 0.00025 -0.01856 -0.00727 124 3PX -0.03964 -0.02189 0.00518 0.00882 -0.01766 125 3PY -0.02942 0.00587 -0.02627 -0.00678 -0.00109 126 3PZ 0.01700 -0.00330 -0.00166 -0.00518 0.00962 127 4XX 0.00251 -0.00103 -0.00241 -0.00020 0.00416 128 4YY 0.00181 0.00294 -0.00271 -0.00189 -0.00069 129 4ZZ -0.00469 -0.00264 0.00377 0.00278 -0.00305 130 4XY 0.00818 0.00531 -0.00415 -0.00250 0.00303 131 4XZ -0.00072 0.00159 0.00211 -0.00098 -0.00166 132 4YZ -0.00455 -0.00174 0.00226 0.00124 -0.00236 133 15 C 1S 0.00091 -0.00661 0.00911 0.00876 0.00110 134 2S -0.00296 0.01574 -0.01045 -0.01512 -0.00267 135 2PX 0.04194 -0.02364 0.02672 0.01342 0.03486 136 2PY -0.02253 -0.02160 0.05101 0.01991 0.00020 137 2PZ -0.03412 0.00566 -0.02188 -0.01580 -0.03201 138 3S 0.02091 0.02625 0.00025 -0.01856 0.00727 139 3PX 0.03965 -0.02188 0.00518 0.00882 0.01766 140 3PY -0.02942 -0.00588 0.02627 0.00678 -0.00109 141 3PZ -0.01700 -0.00331 -0.00165 -0.00518 -0.00962 142 4XX -0.00251 -0.00103 -0.00241 -0.00020 -0.00416 143 4YY -0.00181 0.00294 -0.00271 -0.00189 0.00069 144 4ZZ 0.00469 -0.00264 0.00377 0.00278 0.00305 145 4XY 0.00818 -0.00531 0.00415 0.00250 0.00303 146 4XZ 0.00072 0.00159 0.00211 -0.00098 0.00166 147 4YZ -0.00455 0.00174 -0.00226 -0.00124 -0.00236 148 16 H 1S 0.00000 0.26894 0.11407 0.01165 0.00000 149 2S 0.00000 0.23039 0.03363 0.00827 0.00000 150 17 H 1S -0.02673 -0.01266 0.02641 0.01347 -0.02406 151 2S -0.03060 -0.02589 0.02671 0.01880 -0.02610 152 18 H 1S 0.02673 -0.01266 0.02641 0.01346 0.02406 153 2S 0.03061 -0.02590 0.02671 0.01880 0.02610 154 19 H 1S 0.00000 -0.08675 0.10640 -0.09574 0.00000 155 2S 0.00000 -0.08360 0.03648 -0.07096 0.00000 156 20 H 1S -0.00438 -0.00978 -0.01081 0.00305 0.00169 157 2S -0.00614 -0.00124 -0.00922 0.00218 0.00520 158 21 H 1S 0.00438 -0.00977 -0.01081 0.00305 -0.00169 159 2S 0.00614 -0.00124 -0.00922 0.00218 -0.00520 160 22 O 1S 0.02704 0.01356 0.02954 0.00430 0.00237 161 2S -0.06410 -0.03249 -0.07433 -0.00925 -0.00176 162 2PX 0.12403 0.05116 -0.02493 -0.00518 0.05008 163 2PY -0.21669 -0.13714 0.09681 0.05813 -0.01696 164 2PZ -0.13674 -0.05209 0.04024 0.04460 -0.07311 165 3S -0.03281 -0.02242 -0.13988 -0.01959 0.00690 166 3PX 0.04891 0.01372 -0.00239 -0.00114 0.02056 167 3PY -0.13373 -0.08358 0.05696 0.03415 -0.00610 168 3PZ -0.07052 -0.04424 0.01417 0.02395 -0.04298 169 4XX 0.00257 0.00008 0.00063 -0.00319 0.00092 170 4YY -0.00923 -0.01006 0.00992 0.00417 -0.00071 171 4ZZ 0.00004 0.00752 0.00229 0.00069 -0.00107 172 4XY 0.00174 0.00317 -0.00413 0.00184 0.00177 173 4XZ 0.00118 -0.00235 -0.00060 0.00162 -0.00022 174 4YZ -0.00607 0.00186 0.00549 0.00278 -0.00275 175 23 O 1S -0.02704 0.01356 0.02954 0.00430 -0.00237 176 2S 0.06411 -0.03249 -0.07433 -0.00925 0.00176 177 2PX -0.12402 0.05115 -0.02492 -0.00518 -0.05008 178 2PY -0.21670 0.13714 -0.09682 -0.05813 -0.01697 179 2PZ 0.13674 -0.05209 0.04024 0.04459 0.07312 180 3S 0.03282 -0.02241 -0.13988 -0.01959 -0.00690 181 3PX -0.04890 0.01372 -0.00239 -0.00114 -0.02056 182 3PY -0.13374 0.08358 -0.05696 -0.03415 -0.00610 183 3PZ 0.07052 -0.04424 0.01417 0.02394 0.04298 184 4XX -0.00257 0.00008 0.00063 -0.00319 -0.00092 185 4YY 0.00923 -0.01006 0.00992 0.00417 0.00071 186 4ZZ -0.00004 0.00752 0.00229 0.00069 0.00107 187 4XY 0.00173 -0.00317 0.00413 -0.00184 0.00177 188 4XZ -0.00117 -0.00235 -0.00060 0.00162 0.00022 189 4YZ -0.00607 -0.00186 -0.00549 -0.00278 -0.00275 111 112 113 114 115 111 3PZ 0.06029 112 4XX -0.00013 0.00297 113 4YY -0.00386 -0.00106 0.00348 114 4ZZ 0.00290 -0.00154 -0.00148 0.00343 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00247 116 4XZ 0.00393 0.00046 -0.00065 -0.00011 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00087 118 14 C 1S -0.00502 -0.00175 0.00160 -0.00058 0.00072 119 2S 0.00920 0.00369 -0.00372 0.00107 -0.00135 120 2PX -0.02089 -0.00913 0.01047 -0.00305 0.00359 121 2PY 0.01882 -0.00089 0.00445 -0.00146 -0.00156 122 2PZ -0.00079 0.00563 -0.00532 0.00174 -0.00145 123 3S 0.01384 0.00381 -0.00343 -0.00035 -0.00166 124 3PX -0.00115 -0.00103 0.00578 -0.00514 -0.00289 125 3PY 0.00843 -0.00005 0.00223 -0.00120 -0.00288 126 3PZ 0.00053 0.00382 -0.00268 -0.00071 0.00043 127 4XX -0.00255 -0.00029 -0.00051 0.00101 0.00002 128 4YY 0.00147 -0.00010 0.00025 -0.00008 0.00038 129 4ZZ 0.00095 0.00023 0.00048 -0.00091 -0.00046 130 4XY 0.00197 -0.00002 0.00000 0.00017 0.00022 131 4XZ -0.00217 -0.00085 0.00008 0.00065 0.00075 132 4YZ -0.00121 -0.00014 -0.00007 0.00015 -0.00005 133 15 C 1S -0.00502 -0.00175 0.00160 -0.00058 -0.00072 134 2S 0.00920 0.00369 -0.00372 0.00107 0.00135 135 2PX -0.02089 -0.00913 0.01047 -0.00305 -0.00359 136 2PY -0.01882 0.00089 -0.00445 0.00146 -0.00156 137 2PZ -0.00079 0.00563 -0.00532 0.00174 0.00145 138 3S 0.01384 0.00381 -0.00343 -0.00035 0.00166 139 3PX -0.00115 -0.00103 0.00578 -0.00513 0.00289 140 3PY -0.00843 0.00005 -0.00223 0.00120 -0.00288 141 3PZ 0.00053 0.00382 -0.00268 -0.00071 -0.00043 142 4XX -0.00255 -0.00029 -0.00051 0.00101 -0.00002 143 4YY 0.00147 -0.00010 0.00025 -0.00008 -0.00038 144 4ZZ 0.00095 0.00023 0.00048 -0.00091 0.00046 145 4XY -0.00197 0.00002 0.00000 -0.00017 0.00022 146 4XZ -0.00217 -0.00085 0.00008 0.00065 -0.00075 147 4YZ 0.00121 0.00014 0.00007 -0.00015 -0.00005 148 16 H 1S 0.07755 -0.01129 -0.01311 0.02063 0.00000 149 2S 0.04145 -0.01555 -0.01051 0.02503 0.00000 150 17 H 1S 0.00038 -0.00025 0.00110 -0.00231 -0.00088 151 2S 0.00073 0.00098 0.00230 -0.00472 -0.00150 152 18 H 1S 0.00038 -0.00025 0.00110 -0.00231 0.00088 153 2S 0.00073 0.00098 0.00230 -0.00472 0.00150 154 19 H 1S -0.00561 0.01867 -0.01175 -0.01076 0.00000 155 2S 0.00122 0.01879 -0.00694 -0.01362 0.00000 156 20 H 1S -0.01095 0.00048 0.00008 -0.00029 0.00021 157 2S -0.00185 0.00076 0.00093 -0.00156 0.00155 158 21 H 1S -0.01095 0.00048 0.00008 -0.00029 -0.00021 159 2S -0.00184 0.00076 0.00093 -0.00156 -0.00155 160 22 O 1S -0.00271 0.00254 -0.00597 0.00202 0.00381 161 2S 0.00577 -0.00539 0.01428 -0.00374 -0.00904 162 2PX 0.05304 0.02073 -0.01419 -0.00548 -0.00569 163 2PY -0.05230 0.00163 -0.00367 0.00010 -0.01946 164 2PZ 0.04589 0.00858 0.01629 -0.02727 -0.01804 165 3S 0.01764 -0.00813 0.02279 -0.00757 -0.00708 166 3PX 0.03132 0.01379 -0.00782 -0.00586 -0.00657 167 3PY -0.03147 0.00184 -0.00310 0.00016 -0.01240 168 3PZ 0.03097 0.00782 0.01078 -0.01983 -0.01155 169 4XX 0.00098 0.00096 -0.00066 -0.00032 -0.00006 170 4YY -0.00408 0.00001 -0.00033 0.00011 -0.00068 171 4ZZ 0.00145 -0.00045 -0.00031 0.00061 0.00017 172 4XY 0.00216 0.00064 -0.00050 0.00002 -0.00050 173 4XZ -0.00050 0.00012 0.00026 -0.00042 0.00005 174 4YZ 0.00307 0.00005 0.00055 -0.00079 -0.00075 175 23 O 1S -0.00271 0.00254 -0.00597 0.00202 -0.00381 176 2S 0.00577 -0.00539 0.01428 -0.00374 0.00904 177 2PX 0.05303 0.02073 -0.01419 -0.00548 0.00570 178 2PY 0.05230 -0.00163 0.00367 -0.00010 -0.01946 179 2PZ 0.04590 0.00858 0.01629 -0.02727 0.01803 180 3S 0.01764 -0.00813 0.02279 -0.00757 0.00708 181 3PX 0.03132 0.01379 -0.00782 -0.00586 0.00657 182 3PY 0.03147 -0.00183 0.00310 -0.00016 -0.01240 183 3PZ 0.03097 0.00781 0.01078 -0.01983 0.01155 184 4XX 0.00098 0.00096 -0.00066 -0.00032 0.00006 185 4YY -0.00408 0.00001 -0.00033 0.00011 0.00068 186 4ZZ 0.00145 -0.00045 -0.00031 0.00061 -0.00017 187 4XY -0.00216 -0.00064 0.00050 -0.00002 -0.00050 188 4XZ -0.00050 0.00012 0.00026 -0.00042 -0.00005 189 4YZ -0.00307 -0.00005 -0.00055 0.00079 -0.00075 116 117 118 119 120 116 4XZ 0.00111 117 4YZ 0.00000 0.00270 118 14 C 1S -0.00024 0.00003 2.05255 119 2S 0.00022 0.00012 -0.05935 0.32980 120 2PX 0.00279 0.00048 -0.01306 0.02723 0.33605 121 2PY -0.00041 0.00267 -0.00261 0.00487 -0.02936 122 2PZ -0.00139 0.00048 0.00972 -0.01327 0.04427 123 3S 0.00236 -0.00054 -0.19673 0.29133 0.05524 124 3PX 0.00086 -0.00003 -0.01694 0.03375 0.10608 125 3PY -0.00036 0.00268 -0.01307 0.01227 -0.02787 126 3PZ -0.00022 -0.00115 -0.00427 -0.01074 0.02425 127 4XX -0.00057 0.00090 -0.01343 -0.00789 -0.00961 128 4YY 0.00024 -0.00034 -0.01480 -0.00550 0.00242 129 4ZZ 0.00020 -0.00039 -0.01638 -0.00135 0.00074 130 4XY 0.00032 -0.00043 0.00040 -0.00076 -0.00917 131 4XZ 0.00026 0.00027 -0.00063 0.00118 0.01876 132 4YZ -0.00016 0.00022 -0.00220 0.00452 0.00012 133 15 C 1S -0.00024 -0.00003 0.01057 -0.02266 -0.00096 134 2S 0.00022 -0.00012 -0.02266 0.03498 -0.00047 135 2PX 0.00279 -0.00048 -0.00096 -0.00046 0.02871 136 2PY 0.00041 0.00267 0.06300 -0.13069 0.00002 137 2PZ -0.00139 -0.00048 -0.00312 0.00284 -0.00774 138 3S 0.00236 0.00054 0.01566 0.01328 0.00535 139 3PX 0.00086 0.00003 0.00419 -0.01100 0.01490 140 3PY 0.00036 0.00268 0.00405 -0.02662 0.00176 141 3PZ -0.00022 0.00115 -0.00066 0.01228 -0.00475 142 4XX -0.00057 -0.00090 0.00283 -0.00674 -0.00032 143 4YY 0.00024 0.00034 -0.00747 0.01362 -0.00020 144 4ZZ 0.00020 0.00039 0.00231 -0.00575 0.00011 145 4XY -0.00032 -0.00043 0.00035 -0.00109 -0.00750 146 4XZ 0.00026 -0.00027 -0.00025 0.00061 0.00010 147 4YZ 0.00016 0.00022 -0.00066 0.00080 -0.00227 148 16 H 1S 0.00396 0.00000 -0.00126 0.00312 -0.00792 149 2S 0.00101 0.00000 -0.00074 0.00219 -0.00273 150 17 H 1S 0.00082 -0.00172 -0.05820 0.11488 -0.01271 151 2S 0.00040 -0.00243 -0.01372 0.03009 -0.02273 152 18 H 1S 0.00082 0.00172 0.01011 -0.02180 0.00914 153 2S 0.00040 0.00243 0.01199 -0.02113 0.00933 154 19 H 1S 0.00883 0.00000 -0.00566 0.01318 -0.02685 155 2S 0.00700 0.00000 -0.00573 0.01334 -0.03980 156 20 H 1S 0.00041 0.00009 -0.00184 0.00364 0.00626 157 2S 0.00100 0.00303 -0.00618 0.01293 0.01328 158 21 H 1S 0.00041 -0.00009 0.00431 -0.00891 -0.00991 159 2S 0.00100 -0.00303 0.00449 -0.01102 -0.01096 160 22 O 1S 0.00163 -0.00452 0.00294 -0.00472 0.02953 161 2S -0.00412 0.01091 -0.00598 0.00591 -0.06751 162 2PX 0.00111 -0.01714 -0.05453 0.10913 -0.26251 163 2PY -0.01189 0.02048 -0.02266 0.04320 -0.09724 164 2PZ 0.00392 -0.01236 0.02134 -0.04714 0.12140 165 3S -0.00235 0.00983 0.02504 -0.03276 -0.05439 166 3PX 0.00081 -0.01083 -0.02316 0.05270 -0.15712 167 3PY -0.00730 0.01346 -0.01618 0.03259 -0.07533 168 3PZ 0.00303 -0.01046 0.00784 -0.02002 0.05434 169 4XX 0.00039 -0.00032 -0.00568 0.00907 -0.00119 170 4YY -0.00085 0.00094 -0.00094 0.00004 -0.00388 171 4ZZ 0.00025 -0.00026 -0.00038 -0.00125 0.00185 172 4XY -0.00029 -0.00036 -0.00407 0.00778 -0.01247 173 4XZ -0.00001 -0.00042 0.00356 -0.00577 0.00438 174 4YZ 0.00017 -0.00030 0.00154 -0.00298 0.00547 175 23 O 1S 0.00163 0.00452 -0.00098 0.00467 -0.00666 176 2S -0.00412 -0.01091 0.00413 -0.01151 0.01814 177 2PX 0.00111 0.01714 0.00561 -0.01418 -0.01420 178 2PY 0.01189 0.02048 -0.02061 0.04606 -0.02860 179 2PZ 0.00392 0.01236 -0.00231 0.00441 0.00550 180 3S -0.00235 -0.00982 -0.00417 -0.00997 0.03076 181 3PX 0.00080 0.01083 0.00383 -0.01257 -0.00982 182 3PY 0.00730 0.01346 -0.01483 0.03600 -0.01924 183 3PZ 0.00303 0.01046 -0.00242 0.00431 0.00532 184 4XX 0.00039 0.00032 0.00011 0.00009 -0.00056 185 4YY -0.00085 -0.00094 0.00130 -0.00153 0.00105 186 4ZZ 0.00025 0.00026 0.00042 0.00019 0.00096 187 4XY 0.00029 -0.00036 0.00056 -0.00096 0.00133 188 4XZ -0.00001 0.00042 -0.00013 0.00017 0.00031 189 4YZ -0.00017 -0.00030 -0.00050 0.00127 -0.00156 121 122 123 124 125 121 2PY 0.40749 122 2PZ 0.02421 0.40475 123 3S 0.03037 -0.02447 0.34399 124 3PX -0.01668 0.01216 0.04115 0.05535 125 3PY 0.16296 0.00662 0.03619 -0.00795 0.08055 126 3PZ 0.00895 0.15407 0.00319 0.00666 0.00171 127 4XX -0.00838 0.01722 -0.01185 -0.00515 -0.00223 128 4YY 0.01809 -0.00255 -0.00335 -0.00064 0.00477 129 4ZZ -0.01263 -0.01594 0.00285 0.00272 -0.00385 130 4XY -0.00065 -0.00005 -0.00311 -0.00295 -0.00067 131 4XZ -0.00034 -0.00210 0.00405 0.00244 -0.00097 132 4YZ -0.00243 -0.01424 0.00636 0.00012 -0.00048 133 15 C 1S -0.06300 -0.00312 0.01566 0.00419 -0.00405 134 2S 0.13069 0.00285 0.01328 -0.01100 0.02662 135 2PX -0.00001 -0.00774 0.00535 0.01490 -0.00176 136 2PY -0.33493 0.01093 -0.13584 -0.00531 -0.13334 137 2PZ -0.01096 0.01125 0.02692 -0.00568 -0.01275 138 3S 0.13583 0.02693 -0.04349 -0.00857 0.01049 139 3PX 0.00531 -0.00568 -0.00858 0.00567 0.00011 140 3PY -0.13333 0.01274 -0.01049 -0.00011 -0.04220 141 3PZ -0.00864 0.01954 0.01278 0.00160 -0.00769 142 4XX -0.01261 -0.00127 -0.00627 -0.00094 -0.00561 143 4YY 0.01261 0.00006 0.01553 0.00120 0.00710 144 4ZZ -0.00903 -0.00115 -0.00811 0.00028 -0.00403 145 4XY 0.00097 -0.00200 -0.00270 -0.00269 -0.00007 146 4XZ 0.00098 0.00043 -0.00075 -0.00008 -0.00010 147 4YZ -0.00032 -0.01080 0.00373 -0.00026 0.00096 148 16 H 1S -0.00282 0.00368 0.00498 -0.01973 -0.00605 149 2S 0.00454 0.01415 -0.00270 -0.02996 -0.00342 150 17 H 1S -0.11338 -0.24801 0.11431 0.01292 -0.03724 151 2S -0.09721 -0.21339 0.03877 0.00774 -0.03167 152 18 H 1S -0.03374 0.01843 -0.05178 0.00019 -0.02020 153 2S -0.05584 0.03232 -0.04883 0.00654 -0.02275 154 19 H 1S -0.00527 0.01435 0.02289 -0.00378 -0.00327 155 2S 0.00441 0.01375 0.02128 -0.00014 0.00390 156 20 H 1S -0.00377 0.00451 0.02462 0.00839 -0.00498 157 2S 0.00019 0.01228 0.04278 0.00815 -0.00160 158 21 H 1S 0.00530 -0.01570 -0.02695 -0.00815 0.00498 159 2S 0.00700 -0.03082 -0.02813 -0.00117 0.00134 160 22 O 1S 0.00470 -0.01813 0.04234 -0.00185 0.00694 161 2S -0.01801 0.04200 -0.10436 0.00815 -0.01544 162 2PX -0.09195 0.13795 0.08284 -0.03596 -0.01807 163 2PY -0.00937 0.04410 0.07547 -0.01043 0.04669 164 2PZ 0.03132 -0.05618 0.00463 0.12589 0.01368 165 3S 0.03183 0.04233 -0.16826 0.01841 -0.00326 166 3PX -0.05555 0.06687 0.03742 -0.01141 -0.00946 167 3PY -0.01864 0.03749 0.05177 -0.01000 0.02701 168 3PZ 0.01837 -0.04574 0.01342 0.07825 0.00897 169 4XX -0.00735 0.00695 0.00861 0.00091 -0.00273 170 4YY 0.00032 0.00176 0.00265 -0.00136 0.00218 171 4ZZ -0.00344 -0.00884 0.00131 -0.00068 -0.00148 172 4XY 0.00462 0.00712 0.00734 -0.00193 0.00344 173 4XZ 0.00196 0.00468 -0.00332 0.00151 0.00058 174 4YZ -0.00323 -0.00131 -0.00141 0.00513 -0.00129 175 23 O 1S -0.00016 0.00570 -0.02013 -0.00377 -0.00832 176 2S -0.01048 -0.01058 0.04195 0.00684 0.01304 177 2PX -0.04426 -0.00065 -0.01877 -0.01043 -0.02595 178 2PY 0.06764 0.01250 0.11826 0.01520 0.08088 179 2PZ 0.03210 -0.01059 0.01420 0.00926 0.02095 180 3S 0.03121 -0.04338 0.07341 0.02169 0.04678 181 3PX -0.03127 -0.00451 -0.01435 -0.00896 -0.01639 182 3PY 0.05467 0.01161 0.08298 0.00919 0.05764 183 3PZ 0.02607 -0.00991 0.01079 0.00759 0.01643 184 4XX -0.00324 0.00109 0.00009 -0.00040 -0.00208 185 4YY -0.00338 0.00065 -0.00588 -0.00067 -0.00403 186 4ZZ -0.00308 0.00167 -0.00132 -0.00022 -0.00147 187 4XY -0.00575 -0.00046 0.00038 0.00116 -0.00108 188 4XZ -0.00044 -0.00083 0.00042 0.00065 0.00012 189 4YZ 0.00346 0.00032 0.00075 -0.00079 0.00127 126 127 128 129 130 126 3PZ 0.06756 127 4XX 0.00410 0.00327 128 4YY -0.00019 -0.00090 0.00176 129 4ZZ -0.00459 -0.00125 -0.00034 0.00208 130 4XY -0.00072 0.00039 -0.00001 -0.00016 0.00123 131 4XZ -0.00033 -0.00043 0.00026 -0.00017 -0.00053 132 4YZ -0.00487 -0.00056 -0.00024 0.00055 -0.00016 133 15 C 1S -0.00066 0.00283 -0.00747 0.00231 -0.00035 134 2S 0.01228 -0.00674 0.01362 -0.00575 0.00109 135 2PX -0.00475 -0.00032 -0.00020 0.00011 0.00750 136 2PY 0.00863 0.01261 -0.01261 0.00903 0.00097 137 2PZ 0.01954 -0.00127 0.00006 -0.00114 0.00200 138 3S 0.01278 -0.00627 0.01553 -0.00811 0.00270 139 3PX 0.00160 -0.00094 0.00120 0.00028 0.00268 140 3PY 0.00768 0.00561 -0.00710 0.00403 -0.00007 141 3PZ 0.01164 0.00019 -0.00086 -0.00087 0.00062 142 4XX 0.00019 0.00041 -0.00039 0.00027 -0.00012 143 4YY -0.00086 -0.00039 0.00008 -0.00032 0.00003 144 4ZZ -0.00087 0.00027 -0.00032 0.00050 -0.00002 145 4XY -0.00062 0.00012 -0.00003 0.00002 0.00023 146 4XZ -0.00102 0.00010 0.00002 -0.00018 0.00050 147 4YZ -0.00382 -0.00049 -0.00002 0.00045 0.00008 148 16 H 1S -0.00409 0.00243 0.00019 -0.00279 0.00124 149 2S -0.00608 0.00636 0.00054 -0.00674 0.00215 150 17 H 1S -0.09120 -0.01263 -0.00493 0.01466 -0.00038 151 2S -0.07289 -0.01157 -0.00354 0.01505 -0.00009 152 18 H 1S 0.00292 0.00238 0.00114 0.00033 -0.00088 153 2S 0.00643 0.00407 -0.00255 0.00118 -0.00143 154 19 H 1S 0.01334 -0.00268 0.00043 0.00086 0.00053 155 2S 0.01394 -0.00382 0.00078 0.00209 0.00115 156 20 H 1S 0.00826 -0.00018 -0.00032 0.00072 -0.00023 157 2S 0.01307 0.00015 -0.00053 0.00015 -0.00050 158 21 H 1S -0.01588 0.00075 -0.00022 -0.00008 0.00038 159 2S -0.01999 -0.00173 0.00112 0.00128 0.00132 160 22 O 1S 0.00876 -0.00553 0.00117 0.00184 -0.00450 161 2S -0.01994 0.01374 -0.00263 -0.00364 0.01012 162 2PX 0.06032 0.00369 -0.00924 0.00422 0.00979 163 2PY 0.01461 0.01348 -0.01439 0.00034 -0.01401 164 2PZ 0.00528 -0.03032 0.00563 0.02320 -0.00652 165 3S -0.03121 0.01423 0.00161 -0.00646 0.01517 166 3PX 0.03044 0.00022 -0.00568 0.00487 0.00498 167 3PY 0.01169 0.01023 -0.01025 -0.00026 -0.00836 168 3PZ 0.00135 -0.02115 0.00379 0.01634 -0.00286 169 4XX 0.00317 -0.00007 -0.00039 0.00015 0.00022 170 4YY 0.00119 0.00069 -0.00066 -0.00003 -0.00104 171 4ZZ -0.00273 -0.00054 0.00008 0.00046 -0.00002 172 4XY 0.00287 0.00019 -0.00026 -0.00015 0.00016 173 4XZ 0.00278 -0.00034 0.00022 0.00012 -0.00025 174 4YZ 0.00033 -0.00089 -0.00003 0.00097 -0.00024 175 23 O 1S -0.00111 0.00008 -0.00083 -0.00040 -0.00006 176 2S 0.00406 -0.00012 0.00118 0.00099 0.00010 177 2PX 0.01897 -0.00082 0.00142 0.00151 -0.00662 178 2PY -0.01027 0.00219 -0.00255 -0.00068 0.00355 179 2PZ 0.00298 -0.00075 -0.00145 0.00193 0.00196 180 3S -0.00962 -0.00318 0.00229 0.00280 0.00174 181 3PX 0.01132 0.00005 0.00021 0.00107 -0.00409 182 3PY -0.00627 0.00172 -0.00178 -0.00105 0.00198 183 3PZ 0.00113 -0.00099 -0.00042 0.00147 0.00058 184 4XX 0.00126 -0.00013 0.00016 0.00004 0.00011 185 4YY 0.00080 0.00005 -0.00009 0.00001 -0.00045 186 4ZZ -0.00022 0.00029 -0.00017 -0.00009 0.00010 187 4XY -0.00112 0.00028 -0.00047 0.00023 0.00030 188 4XZ -0.00031 -0.00002 -0.00023 0.00014 -0.00002 189 4YZ -0.00026 -0.00005 0.00023 -0.00025 -0.00008 131 132 133 134 135 131 4XZ 0.00184 132 4YZ 0.00025 0.00109 133 15 C 1S -0.00025 0.00066 2.05255 134 2S 0.00061 -0.00080 -0.05935 0.32980 135 2PX 0.00010 0.00227 -0.01307 0.02723 0.33604 136 2PY -0.00098 -0.00033 0.00261 -0.00486 0.02935 137 2PZ 0.00043 0.01080 0.00972 -0.01327 0.04426 138 3S -0.00075 -0.00372 -0.19673 0.29133 0.05525 139 3PX -0.00008 0.00026 -0.01694 0.03375 0.10608 140 3PY 0.00010 0.00096 0.01307 -0.01227 0.02786 141 3PZ -0.00102 0.00382 -0.00427 -0.01074 0.02424 142 4XX 0.00010 0.00049 -0.01343 -0.00789 -0.00961 143 4YY 0.00002 0.00002 -0.01480 -0.00550 0.00242 144 4ZZ -0.00018 -0.00045 -0.01638 -0.00135 0.00075 145 4XY -0.00050 0.00008 -0.00040 0.00076 0.00917 146 4XZ 0.00005 -0.00002 -0.00063 0.00118 0.01876 147 4YZ 0.00002 0.00071 0.00220 -0.00452 -0.00012 148 16 H 1S 0.00267 0.00045 -0.00126 0.00312 -0.00792 149 2S 0.00534 0.00055 -0.00074 0.00219 -0.00273 150 17 H 1S 0.00068 0.01126 0.01011 -0.02180 0.00914 151 2S -0.00091 0.00925 0.01199 -0.02113 0.00933 152 18 H 1S -0.00058 -0.00738 -0.05820 0.11488 -0.01270 153 2S -0.00142 -0.00672 -0.01372 0.03009 -0.02272 154 19 H 1S -0.00149 -0.00099 -0.00566 0.01318 -0.02685 155 2S -0.00397 -0.00166 -0.00573 0.01334 -0.03980 156 20 H 1S 0.00082 -0.00045 0.00431 -0.00891 -0.00991 157 2S 0.00168 -0.00088 0.00449 -0.01102 -0.01096 158 21 H 1S -0.00084 0.00075 -0.00184 0.00364 0.00625 159 2S -0.00267 0.00090 -0.00618 0.01293 0.01328 160 22 O 1S 0.00435 0.00225 -0.00098 0.00467 -0.00666 161 2S -0.00986 -0.00502 0.00413 -0.01151 0.01814 162 2PX -0.02506 -0.00664 0.00561 -0.01418 -0.01420 163 2PY -0.00705 0.00717 0.02061 -0.04607 0.02860 164 2PZ -0.00994 -0.00119 -0.00231 0.00441 0.00550 165 3S -0.01116 -0.00911 -0.00417 -0.00997 0.03076 166 3PX -0.01681 -0.00361 0.00383 -0.01257 -0.00982 167 3PY -0.00538 0.00414 0.01483 -0.03600 0.01924 168 3PZ -0.00853 -0.00107 -0.00241 0.00431 0.00532 169 4XX -0.00026 -0.00021 0.00011 0.00009 -0.00056 170 4YY -0.00015 0.00053 0.00130 -0.00153 0.00105 171 4ZZ 0.00044 0.00039 0.00042 0.00019 0.00096 172 4XY -0.00109 -0.00017 -0.00056 0.00096 -0.00133 173 4XZ 0.00006 -0.00024 -0.00013 0.00017 0.00031 174 4YZ -0.00038 -0.00003 0.00050 -0.00127 0.00156 175 23 O 1S -0.00018 -0.00022 0.00294 -0.00472 0.02953 176 2S 0.00061 0.00044 -0.00598 0.00591 -0.06751 177 2PX 0.00035 0.00337 -0.05454 0.10913 -0.26253 178 2PY -0.00113 -0.00160 0.02266 -0.04319 0.09722 179 2PZ -0.00268 -0.00186 0.02134 -0.04713 0.12139 180 3S 0.00095 0.00043 0.02504 -0.03276 -0.05439 181 3PX 0.00046 0.00176 -0.02316 0.05270 -0.15713 182 3PY -0.00071 -0.00107 0.01618 -0.03259 0.07532 183 3PZ -0.00164 -0.00153 0.00784 -0.02002 0.05434 184 4XX -0.00001 0.00010 -0.00568 0.00907 -0.00119 185 4YY -0.00003 0.00018 -0.00094 0.00003 -0.00388 186 4ZZ 0.00014 -0.00027 -0.00038 -0.00125 0.00185 187 4XY 0.00001 -0.00014 0.00407 -0.00778 0.01247 188 4XZ -0.00005 0.00020 0.00356 -0.00577 0.00438 189 4YZ 0.00008 0.00003 -0.00154 0.00298 -0.00547 136 137 138 139 140 136 2PY 0.40749 137 2PZ -0.02421 0.40475 138 3S -0.03037 -0.02447 0.34399 139 3PX 0.01668 0.01215 0.04115 0.05535 140 3PY 0.16296 -0.00662 -0.03618 0.00795 0.08055 141 3PZ -0.00895 0.15407 0.00318 0.00666 -0.00171 142 4XX 0.00838 0.01722 -0.01185 -0.00516 0.00223 143 4YY -0.01809 -0.00256 -0.00335 -0.00064 -0.00477 144 4ZZ 0.01263 -0.01594 0.00285 0.00272 0.00385 145 4XY -0.00065 0.00005 0.00311 0.00295 -0.00067 146 4XZ 0.00034 -0.00210 0.00405 0.00244 0.00097 147 4YZ -0.00243 0.01424 -0.00636 -0.00012 -0.00048 148 16 H 1S 0.00282 0.00368 0.00498 -0.01972 0.00605 149 2S -0.00454 0.01414 -0.00270 -0.02996 0.00342 150 17 H 1S 0.03374 0.01844 -0.05177 0.00019 0.02020 151 2S 0.05584 0.03232 -0.04883 0.00653 0.02275 152 18 H 1S 0.11340 -0.24800 0.11432 0.01292 0.03725 153 2S 0.09723 -0.21338 0.03877 0.00774 0.03167 154 19 H 1S 0.00527 0.01435 0.02289 -0.00378 0.00328 155 2S -0.00441 0.01375 0.02128 -0.00014 -0.00390 156 20 H 1S -0.00529 -0.01570 -0.02695 -0.00815 -0.00498 157 2S -0.00700 -0.03082 -0.02813 -0.00117 -0.00134 158 21 H 1S 0.00377 0.00451 0.02462 0.00839 0.00498 159 2S -0.00019 0.01228 0.04279 0.00814 0.00160 160 22 O 1S 0.00016 0.00570 -0.02013 -0.00377 0.00832 161 2S 0.01048 -0.01057 0.04195 0.00684 -0.01304 162 2PX 0.04425 -0.00065 -0.01877 -0.01044 0.02595 163 2PY 0.06764 -0.01250 -0.11825 -0.01520 0.08088 164 2PZ -0.03209 -0.01059 0.01420 0.00925 -0.02095 165 3S -0.03120 -0.04338 0.07341 0.02169 -0.04678 166 3PX 0.03127 -0.00451 -0.01434 -0.00897 0.01638 167 3PY 0.05467 -0.01161 -0.08297 -0.00919 0.05764 168 3PZ -0.02606 -0.00991 0.01079 0.00758 -0.01642 169 4XX 0.00325 0.00109 0.00009 -0.00040 0.00208 170 4YY 0.00338 0.00065 -0.00588 -0.00067 0.00403 171 4ZZ 0.00308 0.00167 -0.00132 -0.00022 0.00147 172 4XY -0.00575 0.00046 -0.00038 -0.00116 -0.00108 173 4XZ 0.00044 -0.00083 0.00042 0.00065 -0.00012 174 4YZ 0.00346 -0.00032 -0.00075 0.00079 0.00127 175 23 O 1S -0.00470 -0.01813 0.04234 -0.00185 -0.00694 176 2S 0.01801 0.04199 -0.10436 0.00815 0.01544 177 2PX 0.09193 0.13795 0.08284 -0.03597 0.01807 178 2PY -0.00936 -0.04409 -0.07547 0.01043 0.04670 179 2PZ -0.03131 -0.05617 0.00463 0.12588 -0.01368 180 3S -0.03184 0.04233 -0.16827 0.01841 0.00327 181 3PX 0.05554 0.06687 0.03742 -0.01141 0.00946 182 3PY -0.01864 -0.03749 -0.05177 0.00999 0.02701 183 3PZ -0.01837 -0.04574 0.01342 0.07825 -0.00897 184 4XX 0.00735 0.00695 0.00861 0.00091 0.00273 185 4YY -0.00032 0.00176 0.00265 -0.00136 -0.00218 186 4ZZ 0.00344 -0.00884 0.00131 -0.00068 0.00148 187 4XY 0.00462 -0.00712 -0.00734 0.00193 0.00344 188 4XZ -0.00196 0.00468 -0.00332 0.00151 -0.00058 189 4YZ -0.00323 0.00131 0.00141 -0.00513 -0.00129 141 142 143 144 145 141 3PZ 0.06756 142 4XX 0.00410 0.00327 143 4YY -0.00020 -0.00090 0.00176 144 4ZZ -0.00458 -0.00125 -0.00034 0.00208 145 4XY 0.00072 -0.00039 0.00001 0.00016 0.00123 146 4XZ -0.00033 -0.00043 0.00026 -0.00017 0.00053 147 4YZ 0.00487 0.00056 0.00024 -0.00055 -0.00016 148 16 H 1S -0.00409 0.00243 0.00019 -0.00279 -0.00124 149 2S -0.00608 0.00636 0.00054 -0.00674 -0.00215 150 17 H 1S 0.00293 0.00238 0.00114 0.00033 0.00088 151 2S 0.00644 0.00407 -0.00255 0.00118 0.00143 152 18 H 1S -0.09120 -0.01263 -0.00493 0.01466 0.00038 153 2S -0.07288 -0.01157 -0.00354 0.01505 0.00009 154 19 H 1S 0.01334 -0.00267 0.00043 0.00086 -0.00053 155 2S 0.01394 -0.00382 0.00078 0.00209 -0.00115 156 20 H 1S -0.01588 0.00075 -0.00022 -0.00008 -0.00038 157 2S -0.01999 -0.00173 0.00112 0.00128 -0.00132 158 21 H 1S 0.00826 -0.00018 -0.00032 0.00072 0.00023 159 2S 0.01307 0.00015 -0.00053 0.00015 0.00050 160 22 O 1S -0.00111 0.00008 -0.00083 -0.00040 0.00006 161 2S 0.00405 -0.00012 0.00118 0.00099 -0.00010 162 2PX 0.01898 -0.00082 0.00142 0.00151 0.00661 163 2PY 0.01028 -0.00219 0.00255 0.00068 0.00355 164 2PZ 0.00299 -0.00075 -0.00146 0.00193 -0.00196 165 3S -0.00963 -0.00318 0.00229 0.00280 -0.00174 166 3PX 0.01133 0.00005 0.00021 0.00107 0.00409 167 3PY 0.00628 -0.00172 0.00178 0.00105 0.00198 168 3PZ 0.00113 -0.00099 -0.00042 0.00147 -0.00058 169 4XX 0.00126 -0.00013 0.00016 0.00004 -0.00011 170 4YY 0.00080 0.00005 -0.00009 0.00001 0.00045 171 4ZZ -0.00022 0.00029 -0.00017 -0.00009 -0.00010 172 4XY 0.00112 -0.00028 0.00047 -0.00023 0.00030 173 4XZ -0.00031 -0.00002 -0.00023 0.00014 0.00002 174 4YZ 0.00026 0.00005 -0.00023 0.00025 -0.00008 175 23 O 1S 0.00876 -0.00553 0.00117 0.00184 0.00450 176 2S -0.01994 0.01374 -0.00263 -0.00364 -0.01012 177 2PX 0.06032 0.00369 -0.00925 0.00421 -0.00978 178 2PY -0.01460 -0.01348 0.01439 -0.00034 -0.01401 179 2PZ 0.00529 -0.03032 0.00563 0.02320 0.00652 180 3S -0.03121 0.01424 0.00161 -0.00646 -0.01517 181 3PX 0.03045 0.00023 -0.00568 0.00486 -0.00498 182 3PY -0.01169 -0.01023 0.01025 0.00026 -0.00836 183 3PZ 0.00135 -0.02115 0.00379 0.01634 0.00286 184 4XX 0.00317 -0.00007 -0.00039 0.00015 -0.00022 185 4YY 0.00119 0.00069 -0.00066 -0.00003 0.00104 186 4ZZ -0.00273 -0.00054 0.00008 0.00046 0.00002 187 4XY -0.00287 -0.00019 0.00026 0.00015 0.00016 188 4XZ 0.00278 -0.00034 0.00022 0.00012 0.00025 189 4YZ -0.00033 0.00089 0.00003 -0.00097 -0.00024 146 147 148 149 150 146 4XZ 0.00184 147 4YZ -0.00025 0.00109 148 16 H 1S 0.00267 -0.00045 0.22413 149 2S 0.00534 -0.00055 0.18939 0.21056 150 17 H 1S -0.00058 0.00738 -0.00830 -0.02410 0.21988 151 2S -0.00142 0.00672 -0.01916 -0.04093 0.17355 152 18 H 1S 0.00068 -0.01126 -0.00830 -0.02410 -0.02205 153 2S -0.00091 -0.00926 -0.01916 -0.04093 -0.02239 154 19 H 1S -0.00149 0.00099 -0.04394 -0.08695 0.00138 155 2S -0.00397 0.00166 -0.07551 -0.11038 0.00248 156 20 H 1S -0.00084 -0.00075 -0.00328 0.00822 0.00044 157 2S -0.00267 -0.00090 -0.00315 -0.00070 -0.00364 158 21 H 1S 0.00082 0.00045 -0.00328 0.00822 0.00312 159 2S 0.00168 0.00088 -0.00316 -0.00070 0.01386 160 22 O 1S -0.00018 0.00022 0.00809 0.00319 0.01289 161 2S 0.00061 -0.00044 -0.01793 -0.00560 -0.02835 162 2PX 0.00035 -0.00337 -0.01583 -0.06119 0.00187 163 2PY 0.00113 -0.00160 -0.01375 -0.02822 0.00784 164 2PZ -0.00268 0.00186 -0.07708 -0.17494 0.06189 165 3S 0.00094 -0.00043 -0.04259 -0.02012 -0.06339 166 3PX 0.00046 -0.00176 -0.01969 -0.05622 0.01095 167 3PY 0.00071 -0.00107 -0.00985 -0.01862 0.00295 168 3PZ -0.00164 0.00153 -0.06674 -0.13182 0.05186 169 4XX -0.00001 -0.00010 -0.00175 -0.00307 0.00134 170 4YY -0.00003 -0.00018 0.00038 -0.00112 -0.00009 171 4ZZ 0.00014 0.00027 0.00521 0.00511 0.00574 172 4XY -0.00001 -0.00014 -0.00031 -0.00102 -0.00161 173 4XZ -0.00005 -0.00020 -0.00266 -0.00312 -0.00437 174 4YZ -0.00008 0.00003 0.00140 -0.00386 0.00254 175 23 O 1S 0.00435 -0.00225 0.00809 0.00319 -0.00247 176 2S -0.00986 0.00502 -0.01793 -0.00559 0.00624 177 2PX -0.02506 0.00663 -0.01583 -0.06119 0.01371 178 2PY 0.00705 0.00718 0.01375 0.02822 -0.01142 179 2PZ -0.00995 0.00119 -0.07708 -0.17494 -0.00287 180 3S -0.01116 0.00911 -0.04258 -0.02011 0.01726 181 3PX -0.01681 0.00360 -0.01969 -0.05621 0.00898 182 3PY 0.00537 0.00414 0.00985 0.01861 -0.01083 183 3PZ -0.00853 0.00107 -0.06674 -0.13182 -0.00134 184 4XX -0.00026 0.00021 -0.00175 -0.00307 0.00063 185 4YY -0.00015 -0.00053 0.00038 -0.00112 0.00033 186 4ZZ 0.00044 -0.00039 0.00521 0.00511 -0.00109 187 4XY 0.00109 -0.00017 0.00031 0.00102 0.00104 188 4XZ 0.00006 0.00024 -0.00266 -0.00313 0.00106 189 4YZ 0.00038 -0.00003 -0.00140 0.00386 -0.00066 151 152 153 154 155 151 2S 0.15952 152 18 H 1S -0.02239 0.21988 153 2S -0.02070 0.17355 0.15952 154 19 H 1S 0.00359 0.00138 0.00359 0.22307 155 2S 0.00913 0.00248 0.00913 0.17151 0.15572 156 20 H 1S -0.00208 0.00312 0.00169 0.00241 0.00553 157 2S -0.01009 0.01386 0.01332 0.00383 0.00906 158 21 H 1S 0.00169 0.00044 -0.00208 0.00241 0.00552 159 2S 0.01332 -0.00364 -0.01009 0.00383 0.00906 160 22 O 1S 0.01237 -0.00247 -0.00303 0.01126 0.00705 161 2S -0.02649 0.00624 0.00759 -0.02722 -0.01809 162 2PX 0.00348 0.01371 0.02919 0.05514 0.09521 163 2PY 0.00251 0.01143 0.03216 -0.01495 -0.03605 164 2PZ 0.11376 -0.00287 0.00218 0.03046 0.07133 165 3S -0.05234 0.01727 0.01876 -0.04375 -0.01625 166 3PX 0.01797 0.00898 0.01926 0.04493 0.06866 167 3PY -0.00268 0.01083 0.02634 -0.00631 -0.01827 168 3PZ 0.08431 -0.00134 0.00170 0.03056 0.06228 169 4XX -0.00028 0.00063 0.00104 0.00670 0.00648 170 4YY 0.00015 0.00033 0.00127 -0.00035 -0.00303 171 4ZZ 0.00507 -0.00109 -0.00201 -0.00224 -0.00272 172 4XY -0.00204 -0.00104 -0.00029 -0.00247 0.00060 173 4XZ -0.00187 0.00106 0.00123 -0.00099 0.00019 174 4YZ 0.00463 0.00066 0.00110 0.00021 0.00087 175 23 O 1S -0.00303 0.01289 0.01237 0.01126 0.00705 176 2S 0.00759 -0.02835 -0.02649 -0.02722 -0.01809 177 2PX 0.02919 0.00187 0.00347 0.05514 0.09521 178 2PY -0.03216 -0.00784 -0.00252 0.01495 0.03605 179 2PZ 0.00218 0.06189 0.11376 0.03046 0.07132 180 3S 0.01876 -0.06340 -0.05235 -0.04375 -0.01625 181 3PX 0.01925 0.01095 0.01797 0.04493 0.06866 182 3PY -0.02633 -0.00296 0.00268 0.00631 0.01827 183 3PZ 0.00170 0.05185 0.08430 0.03056 0.06228 184 4XX 0.00104 0.00134 -0.00028 0.00670 0.00648 185 4YY 0.00127 -0.00009 0.00015 -0.00035 -0.00303 186 4ZZ -0.00201 0.00574 0.00507 -0.00224 -0.00272 187 4XY 0.00029 0.00161 0.00204 0.00247 -0.00060 188 4XZ 0.00123 -0.00437 -0.00187 -0.00099 0.00019 189 4YZ -0.00110 -0.00254 -0.00463 -0.00021 -0.00087 156 157 158 159 160 156 20 H 1S 0.21376 157 2S 0.16696 0.15914 158 21 H 1S -0.02626 -0.03043 0.21376 159 2S -0.03043 -0.03704 0.16696 0.15913 160 22 O 1S 0.00043 -0.00015 0.00102 -0.00377 2.07631 161 2S -0.00050 0.00112 -0.00343 0.00516 -0.17760 162 2PX -0.00284 -0.01778 -0.00280 0.02588 0.01497 163 2PY -0.00250 0.00812 0.00221 -0.03112 0.03784 164 2PZ 0.00377 -0.01645 -0.01265 0.05331 0.00166 165 3S -0.00547 -0.00423 0.00104 0.01850 -0.25387 166 3PX -0.00431 -0.01865 0.00187 0.02520 0.00861 167 3PY -0.00270 0.00612 0.00067 -0.02180 0.02430 168 3PZ 0.00322 -0.01136 -0.00835 0.03921 0.00152 169 4XX 0.00057 0.00084 -0.00096 -0.00059 -0.01586 170 4YY -0.00003 0.00043 -0.00076 -0.00272 -0.01232 171 4ZZ 0.00006 -0.00026 0.00027 0.00057 -0.01236 172 4XY -0.00027 -0.00062 0.00007 0.00063 0.00167 173 4XZ 0.00007 -0.00028 0.00075 0.00107 0.00365 174 4YZ 0.00000 -0.00050 -0.00080 0.00166 -0.00132 175 23 O 1S 0.00102 -0.00377 0.00043 -0.00015 0.00099 176 2S -0.00343 0.00516 -0.00050 0.00112 -0.00152 177 2PX -0.00280 0.02588 -0.00284 -0.01778 0.00557 178 2PY -0.00221 0.03111 0.00249 -0.00813 -0.01149 179 2PZ -0.01265 0.05331 0.00377 -0.01645 -0.00850 180 3S 0.00104 0.01850 -0.00547 -0.00423 -0.01389 181 3PX 0.00187 0.02520 -0.00431 -0.01864 0.00752 182 3PY -0.00067 0.02180 0.00270 -0.00612 -0.00500 183 3PZ -0.00834 0.03921 0.00322 -0.01136 -0.00918 184 4XX -0.00096 -0.00059 0.00057 0.00084 0.00058 185 4YY -0.00076 -0.00272 -0.00003 0.00043 0.00042 186 4ZZ 0.00027 0.00057 0.00006 -0.00026 -0.00022 187 4XY -0.00007 -0.00063 0.00027 0.00062 -0.00073 188 4XZ 0.00075 0.00107 0.00007 -0.00028 -0.00010 189 4YZ 0.00080 -0.00166 0.00000 0.00050 0.00051 161 162 163 164 165 161 2S 0.49824 162 2PX -0.03301 0.60895 163 2PY -0.06787 0.02332 0.65543 164 2PZ -0.01001 0.13077 -0.05401 0.75669 165 3S 0.60572 -0.06399 -0.21996 0.01846 0.79717 166 3PX -0.01865 0.37751 0.03163 0.15079 -0.03702 167 3PY -0.04367 0.03799 0.42640 -0.05290 -0.14102 168 3PZ -0.00875 0.13314 -0.05589 0.51235 0.01355 169 4XX -0.00154 0.01543 -0.00285 0.00181 -0.00319 170 4YY -0.00875 -0.00316 0.03874 -0.00490 -0.01930 171 4ZZ -0.00890 -0.00405 -0.00406 -0.00032 -0.01060 172 4XY -0.00366 0.02452 0.00973 0.00318 -0.00618 173 4XZ -0.00777 0.00129 -0.00126 0.01025 -0.00778 174 4YZ 0.00260 0.00390 0.00041 0.02842 0.00296 175 23 O 1S -0.00152 0.00557 0.01149 -0.00849 -0.01389 176 2S 0.00261 -0.01121 -0.02911 0.01682 0.02792 177 2PX -0.01122 -0.02057 -0.00100 -0.00838 -0.03900 178 2PY 0.02911 0.00100 0.13225 -0.00916 0.06195 179 2PZ 0.01682 -0.00838 0.00917 -0.00629 0.06487 180 3S 0.02792 -0.03901 -0.06196 0.06485 0.09095 181 3PX -0.01655 -0.01694 0.00093 -0.02312 -0.03233 182 3PY 0.01300 -0.00206 0.10537 -0.01571 0.03152 183 3PZ 0.01881 -0.01539 0.00486 0.00111 0.05414 184 4XX -0.00107 0.00266 -0.00320 0.00013 -0.00201 185 4YY -0.00122 -0.00055 0.00269 0.00102 -0.00573 186 4ZZ 0.00064 -0.00028 -0.00092 -0.00466 0.00089 187 4XY 0.00178 0.00050 0.00346 0.00058 0.00235 188 4XZ 0.00043 -0.00094 0.00294 0.00095 0.00032 189 4YZ -0.00112 0.00020 -0.00058 -0.00139 -0.00206 166 167 168 169 170 166 3PX 0.24475 167 3PY 0.03248 0.28029 168 3PZ 0.12827 -0.04626 0.35367 169 4XX 0.00898 -0.00100 0.00250 0.00102 170 4YY -0.00109 0.02470 -0.00483 -0.00021 0.00273 171 4ZZ -0.00263 -0.00284 -0.00035 0.00001 -0.00002 172 4XY 0.01496 0.00708 0.00366 0.00043 0.00036 173 4XZ 0.00151 -0.00112 0.00674 -0.00006 0.00001 174 4YZ 0.00506 -0.00039 0.01866 0.00004 -0.00001 175 23 O 1S 0.00752 0.00500 -0.00918 0.00058 0.00042 176 2S -0.01655 -0.01300 0.01881 -0.00107 -0.00122 177 2PX -0.01694 0.00206 -0.01539 0.00266 -0.00055 178 2PY -0.00093 0.10537 -0.00486 0.00320 -0.00269 179 2PZ -0.02312 0.01571 0.00111 0.00013 0.00101 180 3S -0.03234 -0.03153 0.05413 -0.00201 -0.00573 181 3PX -0.01536 0.00325 -0.02077 0.00154 0.00030 182 3PY -0.00326 0.08098 -0.01003 0.00177 -0.00036 183 3PZ -0.02077 0.01004 0.00441 0.00039 0.00011 184 4XX 0.00154 -0.00177 0.00039 0.00038 -0.00025 185 4YY 0.00030 0.00036 0.00011 -0.00025 0.00083 186 4ZZ -0.00063 -0.00033 -0.00351 0.00004 -0.00015 187 4XY 0.00087 0.00263 0.00073 0.00009 0.00010 188 4XZ -0.00051 0.00188 0.00052 -0.00004 0.00014 189 4YZ 0.00073 -0.00071 -0.00075 0.00001 -0.00013 171 172 173 174 175 171 4ZZ 0.00069 172 4XY -0.00025 0.00143 173 4XZ -0.00001 0.00007 0.00049 174 4YZ 0.00004 -0.00001 0.00032 0.00128 175 23 O 1S -0.00022 0.00073 -0.00010 -0.00051 2.07631 176 2S 0.00064 -0.00178 0.00043 0.00112 -0.17760 177 2PX -0.00028 -0.00050 -0.00094 -0.00020 0.01497 178 2PY 0.00092 0.00346 -0.00294 -0.00058 -0.03783 179 2PZ -0.00467 -0.00058 0.00095 0.00139 0.00166 180 3S 0.00089 -0.00235 0.00032 0.00206 -0.25387 181 3PX -0.00063 -0.00087 -0.00051 -0.00073 0.00861 182 3PY 0.00033 0.00263 -0.00188 -0.00071 -0.02430 183 3PZ -0.00351 -0.00073 0.00052 0.00075 0.00152 184 4XX 0.00004 -0.00009 -0.00004 -0.00001 -0.01586 185 4YY -0.00015 -0.00010 0.00014 0.00013 -0.01232 186 4ZZ 0.00011 -0.00005 -0.00007 -0.00006 -0.01236 187 4XY 0.00005 -0.00024 -0.00005 0.00014 -0.00167 188 4XZ -0.00007 0.00005 0.00002 0.00003 0.00365 189 4YZ 0.00006 0.00014 -0.00003 -0.00030 0.00132 176 177 178 179 180 176 2S 0.49824 177 2PX -0.03302 0.60895 178 2PY 0.06787 -0.02332 0.65543 179 2PZ -0.01001 0.13076 0.05402 0.75669 180 3S 0.60572 -0.06400 0.21996 0.01845 0.79716 181 3PX -0.01865 0.37750 -0.03163 0.15078 -0.03703 182 3PY 0.04367 -0.03799 0.42640 0.05291 0.14102 183 3PZ -0.00875 0.13313 0.05589 0.51235 0.01354 184 4XX -0.00154 0.01544 0.00285 0.00181 -0.00319 185 4YY -0.00875 -0.00316 -0.03874 -0.00490 -0.01930 186 4ZZ -0.00890 -0.00405 0.00406 -0.00032 -0.01060 187 4XY 0.00366 -0.02452 0.00973 -0.00318 0.00618 188 4XZ -0.00777 0.00129 0.00126 0.01026 -0.00778 189 4YZ -0.00260 -0.00390 0.00041 -0.02842 -0.00296 181 182 183 184 185 181 3PX 0.24475 182 3PY -0.03249 0.28029 183 3PZ 0.12826 0.04626 0.35367 184 4XX 0.00898 0.00100 0.00250 0.00103 185 4YY -0.00109 -0.02470 -0.00483 -0.00021 0.00273 186 4ZZ -0.00263 0.00284 -0.00035 0.00001 -0.00002 187 4XY -0.01496 0.00708 -0.00366 -0.00043 -0.00036 188 4XZ 0.00151 0.00112 0.00674 -0.00006 0.00001 189 4YZ -0.00506 -0.00039 -0.01866 -0.00004 0.00001 186 187 188 189 186 4ZZ 0.00069 187 4XY 0.00025 0.00143 188 4XZ -0.00001 -0.00007 0.00049 189 4YZ -0.00004 -0.00001 -0.00032 0.00128 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05400 2 2S -0.01373 0.32459 3 2PX 0.00000 0.00000 0.39150 4 2PY 0.00000 0.00000 0.00000 0.42446 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.35114 6 3S -0.03180 0.21689 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08951 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07598 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12330 10 4XX -0.00136 -0.00223 0.00000 0.00000 0.00000 11 4YY -0.00142 -0.00052 0.00000 0.00000 0.00000 12 4ZZ -0.00098 -0.00920 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 -0.00079 0.00000 -0.00369 0.00000 17 2S -0.00079 0.01402 0.00000 0.04859 0.00000 18 2PX 0.00000 0.00000 0.01009 0.00000 0.00000 19 2PY -0.00369 0.04859 0.00000 0.10394 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.03052 21 3S 0.00000 0.01057 0.00000 0.03338 0.00000 22 3PX 0.00000 0.00000 0.01626 0.00000 0.00000 23 3PY -0.00144 0.02313 0.00000 0.01461 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.04465 25 4XX 0.00000 -0.00070 0.00000 -0.00158 0.00000 26 4YY -0.00031 0.00347 0.00000 0.00197 0.00000 27 4ZZ 0.00000 -0.00052 0.00000 -0.00115 0.00000 28 4XY 0.00000 0.00000 0.00267 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 0.00266 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00008 -0.00006 -0.00025 -0.00002 33 2PX 0.00000 -0.00015 -0.00002 -0.00033 -0.00007 34 2PY 0.00000 -0.00022 -0.00007 -0.00046 -0.00001 35 2PZ 0.00000 -0.00004 -0.00008 -0.00008 -0.00001 36 3S 0.00002 -0.00074 -0.00156 -0.00126 -0.00005 37 3PX 0.00009 -0.00146 -0.00024 -0.00302 -0.00042 38 3PY 0.00004 -0.00114 -0.00063 0.00019 0.00031 39 3PZ 0.00003 -0.00043 -0.00070 -0.00069 -0.00045 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00002 41 4YY 0.00000 0.00002 0.00001 0.00008 0.00000 42 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00007 0.00001 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 49 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 2PZ 0.00000 -0.00001 0.00002 -0.00001 -0.00008 51 3S 0.00001 -0.00031 0.00014 -0.00015 -0.00149 52 3PX 0.00000 0.00000 -0.00002 0.00011 -0.00021 53 3PY 0.00001 -0.00023 -0.00049 0.00005 0.00037 54 3PZ 0.00002 -0.00028 0.00027 -0.00043 -0.00113 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 -0.00005 0.00000 -0.00018 63 2PX 0.00000 -0.00008 -0.00005 0.00000 -0.00010 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00016 -0.00028 0.00000 -0.00014 66 3S 0.00006 -0.00087 -0.00034 0.00000 -0.00348 67 3PX 0.00007 -0.00080 -0.00010 -0.00006 0.00031 68 3PY 0.00000 0.00004 0.00001 -0.00001 0.00015 69 3PZ 0.00014 -0.00197 -0.00267 0.00002 -0.00100 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 71 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 72 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00002 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00002 0.00003 0.00000 0.00008 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00019 -0.00083 -0.00022 -0.00022 77 2S -0.00016 0.00457 0.01582 0.00463 0.00426 78 2PX -0.00094 0.01885 0.03009 0.01388 0.01409 79 2PY -0.00023 0.00427 0.01087 -0.00058 0.00293 80 2PZ -0.00024 0.00495 0.01387 0.00352 -0.00016 81 3S -0.00026 0.00515 0.02127 0.00287 0.00550 82 3PX -0.00110 0.01278 0.00643 0.00897 0.00764 83 3PY -0.00050 0.00489 0.00630 -0.00084 0.00164 84 3PZ -0.00026 0.00330 0.00628 0.00220 -0.00114 85 4XX -0.00005 0.00117 -0.00052 0.00086 0.00096 86 4YY 0.00000 -0.00021 -0.00020 -0.00009 -0.00005 87 4ZZ 0.00000 -0.00020 -0.00016 0.00001 -0.00009 88 4XY -0.00004 0.00079 0.00097 0.00001 0.00056 89 4XZ -0.00005 0.00082 0.00104 0.00051 0.00001 90 4YZ -0.00001 0.00022 0.00058 0.00000 0.00000 91 7 H 1S -0.00216 0.03304 0.05253 0.03434 0.01274 92 2S -0.00151 0.01462 0.03385 0.02043 0.00810 93 8 H 1S 0.00000 -0.00018 -0.00009 -0.00059 -0.00002 94 2S 0.00021 -0.00275 -0.00185 -0.00774 -0.00043 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00012 0.00003 0.00042 0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00004 0.00015 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 100 2S 0.00001 -0.00028 -0.00013 0.00001 -0.00028 101 12 H 1S 0.00000 -0.00010 -0.00012 -0.00033 -0.00003 102 2S 0.00011 -0.00168 -0.00158 -0.00484 -0.00046 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00006 -0.00029 0.00000 0.00000 120 2PX 0.00000 -0.00020 -0.00040 0.00000 0.00002 121 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 122 2PZ 0.00000 0.00000 -0.00003 0.00000 -0.00003 123 3S 0.00007 -0.00130 -0.00508 -0.00001 -0.00016 124 3PX 0.00016 -0.00128 0.00016 0.00001 0.00026 125 3PY 0.00000 0.00005 0.00017 -0.00013 0.00001 126 3PZ 0.00000 -0.00010 -0.00047 0.00001 -0.00013 127 4XX 0.00000 0.00003 0.00020 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 135 2PX 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 136 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00001 -0.00026 -0.00099 -0.00021 -0.00010 139 3PX 0.00001 -0.00031 -0.00036 -0.00026 0.00002 140 3PY 0.00001 -0.00028 0.00003 0.00002 0.00010 141 3PZ 0.00000 -0.00002 -0.00002 -0.00005 0.00019 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 151 2S 0.00000 -0.00010 -0.00028 0.00006 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00009 -0.00004 0.00007 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00003 0.00000 0.00005 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00013 0.00018 0.00002 0.00029 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00002 0.00000 0.00000 166 3PX 0.00000 0.00001 0.00006 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.27814 7 3PX 0.00000 0.07858 8 3PY 0.00000 0.00000 0.05706 9 3PZ 0.00000 0.00000 0.00000 0.14466 10 4XX -0.00061 0.00000 0.00000 0.00000 0.00096 11 4YY -0.00102 0.00000 0.00000 0.00000 -0.00012 12 4ZZ -0.00562 0.00000 0.00000 0.00000 0.00009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.00144 0.00000 0.00000 17 2S 0.01057 0.00000 0.02313 0.00000 -0.00070 18 2PX 0.00000 0.01626 0.00000 0.00000 0.00000 19 2PY 0.03338 0.00000 0.01461 0.00000 -0.00158 20 2PZ 0.00000 0.00000 0.00000 0.04465 0.00000 21 3S -0.01069 0.00000 0.00926 0.00000 -0.00186 22 3PX 0.00000 0.02573 0.00000 0.00000 0.00000 23 3PY 0.00926 0.00000 0.00072 0.00000 -0.00156 24 3PZ 0.00000 0.00000 0.00000 0.07424 0.00000 25 4XX -0.00186 0.00000 -0.00156 0.00000 0.00003 26 4YY 0.00358 0.00000 0.00066 0.00000 -0.00002 27 4ZZ -0.00101 0.00000 -0.00096 0.00000 0.00001 28 4XY 0.00000 0.00087 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00146 0.00000 31 3 C 1S -0.00002 -0.00005 0.00002 -0.00002 0.00000 32 2S -0.00155 -0.00045 -0.00214 -0.00014 0.00000 33 2PX 0.00034 0.00030 0.00031 -0.00023 0.00000 34 2PY -0.00546 -0.00072 -0.00451 -0.00016 0.00000 35 2PZ 0.00025 -0.00012 0.00063 -0.00095 0.00000 36 3S -0.00352 -0.00299 -0.00093 0.00056 0.00000 37 3PX 0.00057 -0.00009 -0.00099 -0.00037 0.00006 38 3PY -0.00962 -0.00186 -0.00151 0.00062 0.00003 39 3PZ 0.00007 -0.00078 0.00077 -0.00309 0.00001 40 4XX -0.00008 -0.00013 -0.00009 0.00023 0.00000 41 4YY 0.00041 0.00005 0.00050 0.00001 0.00000 42 4ZZ -0.00008 0.00015 -0.00018 -0.00011 0.00000 43 4XY 0.00007 0.00001 0.00011 0.00002 0.00000 44 4XZ 0.00000 0.00001 0.00001 0.00006 0.00000 45 4YZ 0.00003 0.00002 0.00004 0.00000 0.00000 46 4 C 1S 0.00001 -0.00001 0.00001 0.00005 0.00000 47 2S -0.00034 0.00016 -0.00029 -0.00126 0.00000 48 2PX -0.00003 0.00009 -0.00024 -0.00054 0.00000 49 2PY -0.00023 -0.00031 0.00006 0.00012 0.00000 50 2PZ -0.00115 0.00004 -0.00101 -0.00202 0.00000 51 3S -0.00285 0.00112 -0.00162 -0.00731 -0.00001 52 3PX -0.00011 0.00001 -0.00024 -0.00071 0.00000 53 3PY -0.00151 -0.00143 0.00001 0.00154 -0.00003 54 3PZ -0.00385 0.00013 -0.00255 -0.00407 0.00000 55 4XX 0.00003 0.00000 0.00002 0.00011 0.00000 56 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 57 4ZZ -0.00005 0.00000 -0.00007 -0.00002 0.00000 58 4XY 0.00000 -0.00001 0.00001 0.00001 0.00000 59 4XZ 0.00000 -0.00001 0.00001 0.00005 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 61 5 C 1S 0.00005 0.00004 0.00000 0.00019 0.00000 62 2S -0.00028 -0.00006 -0.00006 -0.00279 0.00000 63 2PX -0.00090 -0.00026 -0.00008 -0.00105 0.00000 64 2PY -0.00001 -0.00003 0.00003 0.00002 0.00000 65 2PZ -0.00012 -0.00035 -0.00023 -0.00149 0.00000 66 3S 0.00175 0.00157 -0.00019 -0.01189 -0.00002 67 3PX -0.00211 -0.00006 -0.00016 0.00003 -0.00003 68 3PY 0.00013 -0.00004 0.00031 0.00034 0.00000 69 3PZ 0.00224 -0.00034 -0.00028 -0.00123 -0.00007 70 4XX 0.00007 0.00001 0.00001 0.00020 0.00000 71 4YY -0.00007 -0.00002 0.00000 -0.00017 0.00000 72 4ZZ 0.00003 0.00005 -0.00001 0.00009 0.00000 73 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XZ 0.00013 0.00005 0.00001 0.00025 0.00000 75 4YZ 0.00000 0.00000 -0.00006 0.00000 0.00000 76 6 C 1S 0.00111 0.00022 -0.00023 0.00004 -0.00004 77 2S -0.00037 0.00779 0.00071 0.00219 0.00107 78 2PX 0.02066 0.00654 0.01108 0.00637 -0.00043 79 2PY 0.00890 0.00541 0.00095 0.00149 0.00093 80 2PZ 0.00205 0.00431 0.00316 -0.00036 0.00086 81 3S -0.02700 0.00420 -0.00131 0.00146 0.00170 82 3PX 0.01198 -0.00130 0.00804 0.00464 -0.00016 83 3PY 0.00413 0.00217 0.00158 0.00069 0.00059 84 3PZ -0.00210 0.00124 0.00212 -0.00109 0.00067 85 4XX 0.00202 -0.00059 0.00060 0.00121 0.00004 86 4YY -0.00138 -0.00050 -0.00016 -0.00014 -0.00008 87 4ZZ 0.00023 0.00056 -0.00021 -0.00062 0.00000 88 4XY 0.00038 0.00008 -0.00004 0.00012 -0.00005 89 4XZ 0.00045 0.00015 0.00017 0.00022 -0.00001 90 4YZ 0.00008 0.00011 -0.00002 0.00004 0.00002 91 7 H 1S 0.04422 0.02286 0.01327 0.00550 0.00122 92 2S 0.03142 0.02272 0.00881 0.00524 0.00167 93 8 H 1S -0.00319 -0.00020 -0.00384 -0.00005 0.00000 94 2S -0.01115 -0.00174 -0.01374 -0.00035 0.00022 95 9 H 1S 0.00016 0.00001 0.00033 0.00000 0.00000 96 2S 0.00202 0.00013 0.00322 0.00004 0.00000 97 10 H 1S 0.00006 0.00002 -0.00001 0.00001 0.00000 98 2S 0.00062 0.00005 -0.00011 0.00130 0.00000 99 11 H 1S -0.00029 -0.00007 -0.00003 -0.00076 0.00000 100 2S -0.00193 -0.00056 -0.00004 -0.00032 0.00002 101 12 H 1S -0.00408 -0.00160 0.00024 -0.00046 -0.00001 102 2S -0.01357 -0.00382 -0.00085 -0.00116 -0.00036 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 -0.00001 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00001 -0.00003 0.00001 0.00000 0.00000 109 3PX -0.00001 -0.00001 0.00001 0.00000 0.00000 110 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 3PZ -0.00002 -0.00005 0.00000 -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 C 1S 0.00008 0.00031 0.00001 0.00001 0.00000 119 2S -0.00161 -0.00501 -0.00008 -0.00010 0.00003 120 2PX -0.00116 -0.00266 -0.00023 -0.00006 0.00015 121 2PY 0.00003 0.00008 -0.00018 0.00000 0.00000 122 2PZ -0.00012 -0.00027 -0.00001 -0.00020 0.00001 123 3S -0.00207 -0.01546 -0.00034 -0.00083 0.00025 124 3PX -0.00010 0.00047 -0.00009 0.00028 0.00048 125 3PY 0.00018 0.00028 -0.00003 0.00003 -0.00001 126 3PZ -0.00010 -0.00063 -0.00001 0.00074 0.00004 127 4XX -0.00003 0.00052 0.00002 0.00004 0.00000 128 4YY -0.00001 -0.00010 0.00000 -0.00001 0.00000 129 4ZZ 0.00007 -0.00005 0.00000 -0.00001 0.00000 130 4XY 0.00001 0.00001 -0.00005 0.00000 0.00000 131 4XZ -0.00002 -0.00004 0.00000 0.00002 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00001 0.00003 0.00001 0.00001 0.00000 134 2S -0.00012 -0.00071 -0.00020 -0.00012 0.00000 135 2PX -0.00110 -0.00185 -0.00074 -0.00016 0.00000 136 2PY -0.00009 0.00001 0.00002 0.00005 0.00000 137 2PZ -0.00004 -0.00008 -0.00001 0.00020 0.00000 138 3S -0.00210 -0.00371 -0.00226 -0.00056 0.00000 139 3PX -0.00083 -0.00052 -0.00101 -0.00002 0.00003 140 3PY -0.00056 0.00159 -0.00009 0.00028 -0.00005 141 3PZ -0.00019 -0.00019 -0.00015 0.00089 0.00000 142 4XX 0.00000 0.00015 0.00001 0.00001 0.00000 143 4YY 0.00001 -0.00009 0.00002 0.00000 0.00000 144 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 145 4XY -0.00001 0.00001 0.00001 0.00001 0.00000 146 4XZ -0.00001 -0.00001 -0.00001 0.00002 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S -0.00005 -0.00007 0.00001 0.00000 0.00000 150 17 H 1S 0.00008 -0.00021 0.00000 -0.00029 0.00000 151 2S 0.00164 0.00120 0.00017 -0.00029 -0.00005 152 18 H 1S 0.00002 0.00003 -0.00001 -0.00001 0.00000 153 2S 0.00010 0.00061 -0.00025 0.00057 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00000 0.00000 0.00000 156 20 H 1S 0.00001 -0.00001 0.00001 0.00003 0.00000 157 2S 0.00013 -0.00032 0.00028 0.00077 0.00000 158 21 H 1S 0.00005 0.00008 0.00003 0.00007 0.00000 159 2S 0.00101 0.00090 0.00036 0.00213 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00001 0.00000 0.00000 0.00000 162 2PX 0.00003 0.00009 0.00002 0.00000 0.00000 163 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 165 3S 0.00009 0.00056 0.00006 -0.00004 0.00000 166 3PX 0.00054 0.00138 0.00019 0.00000 0.00000 167 3PY -0.00007 -0.00012 -0.00001 -0.00001 0.00000 168 3PZ -0.00009 -0.00012 -0.00001 0.00011 0.00000 169 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00003 0.00009 0.00002 -0.00002 0.00000 181 3PX 0.00012 0.00029 0.00008 -0.00004 0.00000 182 3PY 0.00007 0.00016 0.00002 0.00001 0.00000 183 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00082 12 4ZZ 0.00000 0.00083 13 4XY 0.00000 0.00000 0.00151 14 4XZ 0.00000 0.00000 0.00000 0.00051 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00086 16 2 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 17 2S 0.00347 -0.00052 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00267 0.00000 0.00000 19 2PY 0.00197 -0.00115 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00266 21 3S 0.00358 -0.00101 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00087 0.00000 0.00000 23 3PY 0.00066 -0.00096 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00146 25 4XX -0.00002 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00002 -0.00006 0.00000 0.00000 0.00000 27 4ZZ -0.00006 0.00003 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00030 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00002 0.00000 0.00001 33 2PX 0.00003 0.00000 0.00005 0.00000 0.00002 34 2PY 0.00003 0.00000 0.00006 0.00000 0.00002 35 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 36 3S 0.00006 0.00000 0.00017 0.00000 0.00004 37 3PX 0.00006 0.00000 0.00006 0.00000 0.00007 38 3PY 0.00008 0.00000 0.00016 0.00001 0.00004 39 3PZ 0.00002 0.00001 0.00006 -0.00001 -0.00001 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00002 0.00000 -0.00001 -0.00003 52 3PX 0.00000 0.00001 0.00000 0.00000 0.00001 53 3PY 0.00003 -0.00001 0.00000 -0.00002 0.00002 54 3PZ -0.00001 0.00003 -0.00002 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00006 0.00000 0.00007 0.00000 66 3S -0.00007 0.00019 0.00000 0.00006 0.00001 67 3PX -0.00003 0.00014 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00003 0.00000 0.00002 69 3PZ -0.00008 0.00043 -0.00001 0.00021 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 -0.00005 -0.00003 -0.00001 77 2S -0.00025 -0.00002 0.00074 0.00056 0.00020 78 2PX -0.00041 -0.00005 0.00096 0.00071 0.00056 79 2PY -0.00011 0.00000 0.00001 0.00046 0.00000 80 2PZ -0.00012 -0.00008 0.00057 0.00001 0.00000 81 3S -0.00059 -0.00022 0.00054 0.00020 0.00010 82 3PX -0.00055 0.00026 0.00011 0.00006 0.00013 83 3PY -0.00044 -0.00015 0.00004 0.00007 0.00003 84 3PZ -0.00017 -0.00033 0.00015 0.00013 0.00005 85 4XX -0.00004 -0.00004 -0.00002 0.00002 -0.00007 86 4YY 0.00002 0.00000 0.00000 -0.00004 0.00000 87 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 89 4XZ -0.00001 0.00000 -0.00001 0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00035 -0.00060 0.00337 0.00089 0.00083 92 2S -0.00050 -0.00021 0.00073 0.00013 0.00018 93 8 H 1S 0.00001 0.00000 0.00006 0.00000 0.00001 94 2S -0.00019 0.00013 0.00030 0.00000 0.00007 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 -0.00001 0.00000 -0.00001 -0.00001 101 12 H 1S 0.00005 0.00000 0.00004 -0.00001 0.00001 102 2S 0.00065 -0.00006 0.00013 -0.00005 0.00003 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX -0.00001 -0.00001 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00005 0.00002 0.00000 0.00001 0.00000 124 3PX -0.00011 -0.00009 0.00000 0.00002 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 126 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00002 0.00000 -0.00005 0.00000 0.00000 139 3PX -0.00001 0.00000 0.00002 0.00000 0.00000 140 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 141 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00004 -0.00001 -0.00002 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05400 17 2S -0.01373 0.32459 18 2PX 0.00000 0.00000 0.39150 19 2PY 0.00000 0.00000 0.00000 0.42447 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.35114 21 3S -0.03180 0.21689 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08951 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07597 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12330 25 4XX -0.00136 -0.00223 0.00000 0.00000 0.00000 26 4YY -0.00142 -0.00052 0.00000 0.00000 0.00000 27 4ZZ -0.00098 -0.00920 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 -0.00019 -0.00083 -0.00022 -0.00022 32 2S -0.00016 0.00457 0.01582 0.00463 0.00426 33 2PX -0.00094 0.01885 0.03009 0.01388 0.01409 34 2PY -0.00023 0.00427 0.01087 -0.00058 0.00293 35 2PZ -0.00024 0.00495 0.01387 0.00352 -0.00016 36 3S -0.00026 0.00515 0.02127 0.00287 0.00550 37 3PX -0.00110 0.01278 0.00643 0.00897 0.00764 38 3PY -0.00050 0.00489 0.00630 -0.00084 0.00164 39 3PZ -0.00026 0.00330 0.00628 0.00220 -0.00114 40 4XX -0.00005 0.00117 -0.00052 0.00086 0.00096 41 4YY 0.00000 -0.00021 -0.00020 -0.00009 -0.00005 42 4ZZ 0.00000 -0.00020 -0.00016 0.00001 -0.00009 43 4XY -0.00004 0.00079 0.00097 0.00001 0.00056 44 4XZ -0.00005 0.00082 0.00104 0.00051 0.00001 45 4YZ -0.00001 0.00022 0.00058 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 -0.00005 0.00000 -0.00018 48 2PX 0.00000 -0.00008 -0.00005 0.00000 -0.00010 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.00016 -0.00028 0.00000 -0.00014 51 3S 0.00006 -0.00087 -0.00034 0.00000 -0.00348 52 3PX 0.00007 -0.00080 -0.00010 -0.00005 0.00031 53 3PY 0.00000 0.00004 0.00001 -0.00001 0.00015 54 3PZ 0.00014 -0.00197 -0.00267 0.00002 -0.00100 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 56 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 57 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00002 0.00003 0.00000 0.00008 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 63 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 64 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 65 2PZ 0.00000 -0.00001 0.00002 -0.00001 -0.00008 66 3S 0.00001 -0.00031 0.00014 -0.00015 -0.00149 67 3PX 0.00000 0.00000 -0.00002 0.00011 -0.00021 68 3PY 0.00001 -0.00023 -0.00049 0.00005 0.00037 69 3PZ 0.00002 -0.00028 0.00027 -0.00043 -0.00113 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 -0.00006 -0.00025 -0.00002 78 2PX 0.00000 -0.00015 -0.00002 -0.00033 -0.00006 79 2PY 0.00000 -0.00022 -0.00007 -0.00046 -0.00001 80 2PZ 0.00000 -0.00004 -0.00008 -0.00008 -0.00001 81 3S 0.00002 -0.00074 -0.00155 -0.00126 -0.00005 82 3PX 0.00009 -0.00146 -0.00024 -0.00302 -0.00042 83 3PY 0.00004 -0.00114 -0.00063 0.00019 0.00031 84 3PZ 0.00003 -0.00043 -0.00070 -0.00069 -0.00045 85 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00002 86 4YY 0.00000 0.00002 0.00001 0.00008 0.00000 87 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00007 0.00001 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 91 7 H 1S 0.00000 -0.00018 -0.00009 -0.00059 -0.00002 92 2S 0.00021 -0.00275 -0.00185 -0.00774 -0.00043 93 8 H 1S -0.00216 0.03304 0.05253 0.03435 0.01273 94 2S -0.00151 0.01462 0.03385 0.02044 0.00810 95 9 H 1S 0.00000 -0.00010 -0.00012 -0.00033 -0.00003 96 2S 0.00011 -0.00168 -0.00158 -0.00484 -0.00046 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 98 2S 0.00001 -0.00028 -0.00013 0.00001 -0.00028 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 0.00000 -0.00004 0.00015 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00012 0.00003 0.00042 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 120 2PX 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 121 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 -0.00026 -0.00099 -0.00021 -0.00010 124 3PX 0.00001 -0.00031 -0.00036 -0.00026 0.00002 125 3PY 0.00001 -0.00028 0.00003 0.00002 0.00010 126 3PZ 0.00000 -0.00002 -0.00002 -0.00005 0.00019 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00006 -0.00029 0.00000 0.00000 135 2PX 0.00000 -0.00020 -0.00040 0.00000 0.00002 136 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 137 2PZ 0.00000 0.00000 -0.00003 0.00000 -0.00003 138 3S 0.00007 -0.00130 -0.00508 -0.00001 -0.00016 139 3PX 0.00016 -0.00128 0.00016 0.00001 0.00026 140 3PY 0.00000 0.00005 0.00017 -0.00013 0.00001 141 3PZ 0.00000 -0.00010 -0.00047 0.00001 -0.00013 142 4XX 0.00000 0.00003 0.00020 0.00000 0.00000 143 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 144 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 -0.00001 0.00009 -0.00004 0.00007 152 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 153 2S 0.00000 -0.00010 -0.00028 0.00006 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00013 0.00018 0.00002 0.00029 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00003 0.00000 0.00005 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00002 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00006 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.27815 22 3PX 0.00000 0.07859 23 3PY 0.00000 0.00000 0.05706 24 3PZ 0.00000 0.00000 0.00000 0.14466 25 4XX -0.00061 0.00000 0.00000 0.00000 0.00096 26 4YY -0.00102 0.00000 0.00000 0.00000 -0.00012 27 4ZZ -0.00562 0.00000 0.00000 0.00000 0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00111 0.00022 -0.00023 0.00004 -0.00004 32 2S -0.00037 0.00779 0.00071 0.00219 0.00107 33 2PX 0.02066 0.00654 0.01108 0.00638 -0.00043 34 2PY 0.00890 0.00541 0.00095 0.00149 0.00093 35 2PZ 0.00205 0.00431 0.00316 -0.00037 0.00086 36 3S -0.02700 0.00420 -0.00131 0.00147 0.00170 37 3PX 0.01198 -0.00130 0.00804 0.00464 -0.00016 38 3PY 0.00413 0.00217 0.00158 0.00069 0.00059 39 3PZ -0.00210 0.00124 0.00212 -0.00109 0.00067 40 4XX 0.00202 -0.00059 0.00060 0.00121 0.00004 41 4YY -0.00138 -0.00050 -0.00016 -0.00014 -0.00008 42 4ZZ 0.00023 0.00056 -0.00021 -0.00062 0.00000 43 4XY 0.00038 0.00008 -0.00004 0.00012 -0.00005 44 4XZ 0.00045 0.00015 0.00017 0.00022 -0.00001 45 4YZ 0.00008 0.00011 -0.00002 0.00004 0.00002 46 4 C 1S 0.00005 0.00004 0.00000 0.00019 0.00000 47 2S -0.00028 -0.00006 -0.00006 -0.00279 0.00000 48 2PX -0.00090 -0.00026 -0.00008 -0.00105 0.00000 49 2PY -0.00001 -0.00003 0.00003 0.00002 0.00000 50 2PZ -0.00012 -0.00035 -0.00023 -0.00149 0.00000 51 3S 0.00175 0.00157 -0.00019 -0.01189 -0.00002 52 3PX -0.00211 -0.00006 -0.00016 0.00003 -0.00003 53 3PY 0.00013 -0.00004 0.00031 0.00033 0.00000 54 3PZ 0.00224 -0.00034 -0.00028 -0.00123 -0.00007 55 4XX 0.00007 0.00001 0.00001 0.00020 0.00000 56 4YY -0.00007 -0.00002 0.00000 -0.00017 0.00000 57 4ZZ 0.00003 0.00005 -0.00001 0.00009 0.00000 58 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4XZ 0.00013 0.00005 0.00001 0.00025 0.00000 60 4YZ 0.00000 0.00000 -0.00006 0.00000 0.00000 61 5 C 1S 0.00001 -0.00001 0.00001 0.00005 0.00000 62 2S -0.00034 0.00016 -0.00029 -0.00126 0.00000 63 2PX -0.00003 0.00009 -0.00024 -0.00054 0.00000 64 2PY -0.00023 -0.00031 0.00006 0.00012 0.00000 65 2PZ -0.00115 0.00004 -0.00101 -0.00201 0.00000 66 3S -0.00285 0.00112 -0.00162 -0.00731 -0.00001 67 3PX -0.00011 0.00001 -0.00024 -0.00071 0.00000 68 3PY -0.00151 -0.00143 0.00001 0.00154 -0.00003 69 3PZ -0.00385 0.00013 -0.00255 -0.00406 0.00000 70 4XX 0.00003 0.00000 0.00002 0.00011 0.00000 71 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 72 4ZZ -0.00005 0.00000 -0.00007 -0.00002 0.00000 73 4XY 0.00000 -0.00001 0.00001 0.00001 0.00000 74 4XZ 0.00000 -0.00001 0.00001 0.00005 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 76 6 C 1S -0.00002 -0.00005 0.00002 -0.00002 0.00000 77 2S -0.00155 -0.00045 -0.00214 -0.00014 0.00000 78 2PX 0.00034 0.00030 0.00032 -0.00023 0.00000 79 2PY -0.00546 -0.00072 -0.00451 -0.00016 0.00000 80 2PZ 0.00025 -0.00012 0.00063 -0.00095 0.00000 81 3S -0.00352 -0.00299 -0.00094 0.00056 0.00000 82 3PX 0.00057 -0.00009 -0.00099 -0.00037 0.00006 83 3PY -0.00962 -0.00186 -0.00151 0.00062 0.00003 84 3PZ 0.00007 -0.00078 0.00077 -0.00309 0.00001 85 4XX -0.00008 -0.00013 -0.00009 0.00023 0.00000 86 4YY 0.00041 0.00005 0.00050 0.00001 0.00000 87 4ZZ -0.00008 0.00015 -0.00018 -0.00011 0.00000 88 4XY 0.00007 0.00001 0.00011 0.00002 0.00000 89 4XZ 0.00000 0.00001 0.00001 0.00006 0.00000 90 4YZ 0.00003 0.00002 0.00004 0.00000 0.00000 91 7 H 1S -0.00319 -0.00020 -0.00384 -0.00005 0.00000 92 2S -0.01115 -0.00174 -0.01374 -0.00035 0.00022 93 8 H 1S 0.04422 0.02286 0.01327 0.00550 0.00122 94 2S 0.03142 0.02272 0.00881 0.00524 0.00167 95 9 H 1S -0.00408 -0.00160 0.00024 -0.00046 -0.00001 96 2S -0.01357 -0.00382 -0.00085 -0.00116 -0.00036 97 10 H 1S -0.00029 -0.00007 -0.00003 -0.00076 0.00000 98 2S -0.00193 -0.00056 -0.00004 -0.00032 0.00002 99 11 H 1S 0.00006 0.00002 -0.00001 0.00001 0.00000 100 2S 0.00062 0.00005 -0.00011 0.00130 0.00000 101 12 H 1S 0.00016 0.00001 0.00033 0.00000 0.00000 102 2S 0.00202 0.00013 0.00322 0.00004 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 -0.00001 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00001 -0.00003 0.00001 0.00000 0.00000 109 3PX -0.00001 -0.00001 0.00001 0.00000 0.00000 110 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 3PZ -0.00002 -0.00005 0.00000 -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 C 1S 0.00001 0.00003 0.00001 0.00001 0.00000 119 2S -0.00012 -0.00071 -0.00020 -0.00012 0.00000 120 2PX -0.00110 -0.00185 -0.00074 -0.00016 0.00000 121 2PY -0.00009 0.00001 0.00001 0.00005 0.00000 122 2PZ -0.00004 -0.00008 -0.00001 0.00020 0.00000 123 3S -0.00210 -0.00371 -0.00226 -0.00056 0.00000 124 3PX -0.00083 -0.00052 -0.00101 -0.00002 0.00003 125 3PY -0.00056 0.00159 -0.00009 0.00028 -0.00005 126 3PZ -0.00019 -0.00019 -0.00015 0.00089 0.00000 127 4XX 0.00000 0.00015 0.00001 0.00001 0.00000 128 4YY 0.00001 -0.00009 0.00002 0.00000 0.00000 129 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 130 4XY -0.00001 0.00001 0.00001 0.00001 0.00000 131 4XZ -0.00001 -0.00001 -0.00001 0.00002 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00008 0.00031 0.00001 0.00001 0.00000 134 2S -0.00161 -0.00501 -0.00008 -0.00010 0.00003 135 2PX -0.00116 -0.00266 -0.00023 -0.00006 0.00015 136 2PY 0.00003 0.00008 -0.00018 0.00000 0.00000 137 2PZ -0.00012 -0.00027 -0.00001 -0.00020 0.00001 138 3S -0.00207 -0.01546 -0.00034 -0.00083 0.00025 139 3PX -0.00010 0.00047 -0.00009 0.00028 0.00048 140 3PY 0.00018 0.00028 -0.00003 0.00003 -0.00001 141 3PZ -0.00010 -0.00063 -0.00001 0.00074 0.00004 142 4XX -0.00003 0.00052 0.00002 0.00004 0.00000 143 4YY -0.00001 -0.00010 0.00000 -0.00001 0.00000 144 4ZZ 0.00007 -0.00005 0.00000 -0.00001 0.00000 145 4XY 0.00001 0.00001 -0.00005 0.00000 0.00000 146 4XZ -0.00002 -0.00004 0.00000 0.00002 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S -0.00005 -0.00007 0.00001 0.00000 0.00000 150 17 H 1S 0.00002 0.00003 -0.00001 -0.00001 0.00000 151 2S 0.00010 0.00061 -0.00025 0.00057 0.00001 152 18 H 1S 0.00008 -0.00021 0.00000 -0.00029 0.00000 153 2S 0.00164 0.00120 0.00017 -0.00029 -0.00005 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00000 0.00000 0.00000 156 20 H 1S 0.00005 0.00008 0.00003 0.00007 0.00000 157 2S 0.00101 0.00090 0.00036 0.00213 0.00000 158 21 H 1S 0.00001 -0.00001 0.00001 0.00003 0.00000 159 2S 0.00013 -0.00032 0.00028 0.00077 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00003 0.00009 0.00002 -0.00002 0.00000 166 3PX 0.00012 0.00029 0.00008 -0.00004 0.00000 167 3PY 0.00007 0.00016 0.00002 0.00001 0.00000 168 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00001 0.00000 0.00000 0.00000 177 2PX 0.00003 0.00009 0.00002 0.00000 0.00000 178 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 180 3S 0.00009 0.00056 0.00006 -0.00004 0.00000 181 3PX 0.00054 0.00138 0.00019 0.00000 0.00000 182 3PY -0.00007 -0.00012 -0.00001 -0.00001 0.00000 183 3PZ -0.00009 -0.00012 -0.00001 0.00011 0.00000 184 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00082 27 4ZZ 0.00000 0.00083 28 4XY 0.00000 0.00000 0.00151 29 4XZ 0.00000 0.00000 0.00000 0.00051 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00086 31 3 C 1S 0.00000 0.00000 -0.00005 -0.00003 -0.00001 32 2S -0.00025 -0.00002 0.00074 0.00056 0.00020 33 2PX -0.00041 -0.00005 0.00096 0.00071 0.00056 34 2PY -0.00011 0.00000 0.00001 0.00046 0.00000 35 2PZ -0.00012 -0.00008 0.00057 0.00001 0.00000 36 3S -0.00059 -0.00022 0.00054 0.00020 0.00010 37 3PX -0.00055 0.00026 0.00011 0.00006 0.00013 38 3PY -0.00044 -0.00015 0.00004 0.00007 0.00003 39 3PZ -0.00017 -0.00033 0.00015 0.00013 0.00005 40 4XX -0.00004 -0.00004 -0.00002 0.00002 -0.00007 41 4YY 0.00002 0.00000 0.00000 -0.00004 0.00000 42 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 44 4XZ -0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00000 0.00001 0.00000 48 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00006 0.00000 0.00007 0.00000 51 3S -0.00007 0.00019 0.00000 0.00006 0.00001 52 3PX -0.00003 0.00014 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00003 0.00000 0.00002 54 3PZ -0.00008 0.00043 -0.00001 0.00021 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00002 0.00002 0.00000 -0.00001 -0.00003 67 3PX 0.00000 0.00001 0.00000 0.00000 0.00001 68 3PY 0.00003 -0.00001 0.00000 -0.00002 0.00002 69 3PZ -0.00001 0.00003 -0.00002 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00002 0.00000 0.00001 78 2PX 0.00003 0.00000 0.00005 0.00000 0.00002 79 2PY 0.00003 0.00000 0.00006 0.00000 0.00002 80 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 81 3S 0.00006 0.00000 0.00017 0.00000 0.00004 82 3PX 0.00006 0.00000 0.00006 0.00000 0.00007 83 3PY 0.00008 0.00000 0.00016 0.00001 0.00004 84 3PZ 0.00002 0.00001 0.00006 -0.00001 -0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00001 0.00000 0.00006 0.00000 0.00001 92 2S -0.00019 0.00013 0.00030 0.00000 0.00007 93 8 H 1S -0.00035 -0.00060 0.00337 0.00089 0.00083 94 2S -0.00050 -0.00022 0.00073 0.00013 0.00018 95 9 H 1S 0.00005 0.00000 0.00004 -0.00001 0.00001 96 2S 0.00065 -0.00006 0.00013 -0.00005 0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 -0.00001 0.00000 -0.00001 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00002 0.00000 -0.00005 0.00000 0.00000 124 3PX -0.00001 0.00000 0.00002 0.00000 0.00000 125 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 126 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX -0.00001 -0.00001 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S -0.00005 0.00002 0.00000 0.00001 0.00000 139 3PX -0.00011 -0.00009 0.00000 0.00002 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 141 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00004 -0.00001 -0.00002 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05294 32 2S -0.01119 0.30957 33 2PX 0.00000 0.00000 0.39096 34 2PY 0.00000 0.00000 0.00000 0.40662 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38430 36 3S -0.04062 0.24264 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09044 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09119 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09607 40 4XX -0.00108 -0.00512 0.00000 0.00000 0.00000 41 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 42 4ZZ -0.00109 -0.00478 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00012 -0.00001 -0.00014 -0.00093 47 2S -0.00014 0.00345 0.00014 0.00272 0.01959 48 2PX 0.00000 0.00008 0.00058 0.00004 0.00038 49 2PY -0.00011 0.00257 0.00007 -0.00071 0.01050 50 2PZ -0.00095 0.02122 0.00045 0.01034 0.05898 51 3S 0.00065 0.00249 0.00028 0.00582 0.02753 52 3PX 0.00000 0.00004 0.00134 0.00002 0.00028 53 3PY -0.00023 0.00214 0.00011 -0.00008 0.00662 54 3PZ -0.00061 0.01592 0.00006 0.00580 0.02678 55 4XX 0.00000 -0.00023 0.00000 -0.00004 -0.00057 56 4YY 0.00000 -0.00017 0.00000 -0.00001 -0.00043 57 4ZZ -0.00007 0.00193 0.00005 0.00097 0.00132 58 4XY 0.00000 0.00000 0.00005 0.00000 0.00001 59 4XZ 0.00000 0.00002 0.00101 0.00001 0.00003 60 4YZ -0.00003 0.00063 0.00001 0.00014 0.00124 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 0.00000 -0.00009 -0.00005 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00012 0.00000 -0.00029 -0.00023 65 2PZ 0.00000 -0.00006 0.00000 -0.00007 -0.00007 66 3S -0.00002 -0.00066 -0.00002 -0.00322 -0.00055 67 3PX 0.00000 -0.00001 -0.00024 -0.00001 0.00000 68 3PY 0.00007 -0.00182 0.00000 -0.00407 -0.00225 69 3PZ 0.00000 -0.00083 -0.00001 -0.00059 -0.00048 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00003 0.00004 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00004 0.00000 -0.00012 0.00000 78 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 79 2PY 0.00000 -0.00012 0.00000 -0.00025 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S 0.00011 -0.00070 0.00000 -0.00059 0.00000 82 3PX 0.00000 0.00000 -0.00074 0.00000 0.00000 83 3PY 0.00017 -0.00018 0.00000 0.00282 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00068 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00025 0.00016 0.00008 93 8 H 1S 0.00000 -0.00011 -0.00043 0.00000 -0.00011 94 2S 0.00016 -0.00202 -0.00743 0.00000 -0.00202 95 9 H 1S -0.00169 0.02751 0.00005 0.09602 0.00001 96 2S -0.00130 0.01196 0.00006 0.06344 0.00003 97 10 H 1S 0.00000 -0.00013 -0.00006 0.00000 -0.00039 98 2S 0.00014 -0.00249 -0.00111 -0.00003 -0.00574 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00010 0.00001 0.00015 0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00003 0.00000 0.00007 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 0.00000 0.00003 0.00014 0.00002 0.00000 109 3PX 0.00000 0.00002 0.00006 0.00001 -0.00001 110 3PY 0.00000 0.00001 0.00009 0.00000 0.00000 111 3PZ 0.00000 0.00002 0.00006 0.00001 0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 120 2PX 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 121 2PY 0.00000 -0.00013 -0.00017 -0.00030 -0.00009 122 2PZ 0.00000 -0.00002 -0.00003 -0.00002 0.00000 123 3S -0.00002 -0.00117 -0.00075 -0.00344 0.00053 124 3PX 0.00000 -0.00026 -0.00001 -0.00019 -0.00021 125 3PY 0.00006 -0.00206 -0.00137 -0.00385 -0.00028 126 3PZ -0.00002 -0.00027 -0.00017 -0.00017 -0.00022 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 133 15 C 1S 0.00000 -0.00014 -0.00072 -0.00013 -0.00027 134 2S -0.00015 0.00364 0.01597 0.00260 0.00657 135 2PX -0.00061 0.01260 0.02293 0.00707 0.01678 136 2PY -0.00012 0.00267 0.00827 -0.00071 0.00325 137 2PZ -0.00033 0.00692 0.01980 0.00306 0.00207 138 3S 0.00086 0.00415 0.02031 0.00519 0.00316 139 3PX 0.00004 0.00366 0.00383 0.00346 0.01022 140 3PY -0.00021 0.00117 0.00507 0.00105 0.00285 141 3PZ -0.00007 0.00622 0.01151 0.00182 -0.00098 142 4XX -0.00004 0.00091 -0.00054 0.00047 0.00128 143 4YY 0.00000 -0.00021 -0.00036 -0.00001 -0.00016 144 4ZZ 0.00000 -0.00010 -0.00005 0.00006 -0.00033 145 4XY -0.00002 0.00040 0.00053 0.00012 0.00040 146 4XZ -0.00005 0.00104 0.00157 0.00046 0.00004 147 4YZ -0.00001 0.00017 0.00030 0.00006 0.00002 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00006 0.00009 0.00011 0.00012 152 18 H 1S 0.00000 -0.00012 -0.00019 0.00000 -0.00035 153 2S 0.00018 -0.00233 -0.00273 0.00000 -0.00610 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 H 1S 0.00000 -0.00012 -0.00011 0.00000 -0.00036 157 2S 0.00016 -0.00276 -0.00283 -0.00004 -0.00477 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00008 0.00006 0.00012 0.00013 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 167 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00001 -0.00004 0.00000 0.00000 177 2PX 0.00000 -0.00004 -0.00022 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 180 3S 0.00001 -0.00053 -0.00214 0.00000 0.00006 181 3PX 0.00006 -0.00175 -0.00591 -0.00006 -0.00005 182 3PY 0.00000 -0.00002 -0.00004 -0.00007 -0.00001 183 3PZ 0.00001 -0.00012 -0.00041 -0.00001 0.00031 184 4XX 0.00000 0.00001 0.00010 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.38041 37 3PX 0.00000 0.07247 38 3PY 0.00000 0.00000 0.08356 39 3PZ 0.00000 0.00000 0.00000 0.08282 40 4XX -0.00436 0.00000 0.00000 0.00000 0.00138 41 4YY 0.00242 0.00000 0.00000 0.00000 -0.00021 42 4ZZ -0.00464 0.00000 0.00000 0.00000 -0.00001 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00008 -0.00001 -0.00037 -0.00111 0.00000 47 2S 0.00244 0.00008 0.00298 0.01483 -0.00025 48 2PX -0.00011 0.00270 -0.00003 0.00037 0.00000 49 2PY 0.00203 0.00004 -0.00180 0.00752 -0.00003 50 2PZ 0.02074 0.00019 0.00318 0.02190 -0.00063 51 3S -0.01147 0.00017 0.00372 0.02139 -0.00093 52 3PX -0.00023 0.00361 -0.00002 0.00034 -0.00001 53 3PY 0.00297 0.00008 -0.00284 0.00547 -0.00020 54 3PZ -0.00106 0.00000 -0.00070 0.00909 -0.00109 55 4XX -0.00091 -0.00001 0.00000 -0.00104 0.00001 56 4YY -0.00033 0.00000 -0.00031 -0.00064 0.00000 57 4ZZ 0.00261 0.00002 0.00051 0.00091 -0.00001 58 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 59 4XZ 0.00001 0.00049 0.00000 0.00001 0.00000 60 4YZ 0.00027 0.00000 0.00032 0.00022 -0.00001 61 5 C 1S 0.00002 0.00000 0.00007 0.00004 0.00000 62 2S -0.00025 0.00000 -0.00091 -0.00072 0.00000 63 2PX 0.00001 -0.00045 0.00001 -0.00002 0.00000 64 2PY -0.00111 -0.00002 -0.00116 -0.00264 0.00000 65 2PZ 0.00040 0.00000 0.00225 -0.00064 0.00000 66 3S -0.00116 -0.00002 -0.00679 -0.00182 -0.00007 67 3PX 0.00004 -0.00161 0.00002 -0.00004 0.00000 68 3PY -0.00295 -0.00004 -0.00387 -0.00540 -0.00006 69 3PZ 0.00122 0.00001 0.00292 -0.00065 -0.00005 70 4XX 0.00000 0.00000 -0.00007 0.00007 0.00000 71 4YY 0.00001 0.00000 0.00003 -0.00002 0.00000 72 4ZZ 0.00001 0.00000 0.00011 -0.00003 0.00000 73 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00005 0.00000 0.00004 0.00011 0.00000 76 6 C 1S 0.00011 0.00000 0.00017 0.00000 0.00000 77 2S -0.00070 0.00000 -0.00018 0.00000 0.00000 78 2PX 0.00000 -0.00074 0.00000 0.00000 0.00000 79 2PY -0.00059 0.00000 0.00282 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00068 0.00000 81 3S -0.00214 0.00000 0.00257 0.00000 -0.00003 82 3PX 0.00000 -0.00249 0.00000 0.00000 0.00000 83 3PY 0.00257 0.00000 0.01035 0.00000 -0.00008 84 3PZ 0.00000 0.00000 0.00000 -0.00149 0.00000 85 4XX -0.00003 0.00000 -0.00008 0.00000 0.00000 86 4YY 0.00000 0.00000 -0.00007 0.00000 0.00000 87 4ZZ -0.00001 0.00000 -0.00004 0.00000 0.00000 88 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 91 7 H 1S 0.00007 0.00014 0.00004 0.00004 0.00000 92 2S 0.00121 0.00178 0.00093 0.00055 0.00001 93 8 H 1S -0.00290 -0.00318 0.00000 -0.00072 0.00004 94 2S -0.01012 -0.01228 0.00001 -0.00315 0.00023 95 9 H 1S 0.04029 0.00007 0.05174 0.00002 -0.00098 96 2S 0.02457 0.00007 0.04959 0.00002 -0.00243 97 10 H 1S -0.00189 0.00005 0.00006 -0.00245 0.00000 98 2S -0.00705 -0.00095 0.00008 -0.00871 0.00015 99 11 H 1S 0.00002 -0.00003 -0.00007 0.00013 0.00000 100 2S 0.00041 -0.00010 0.00002 0.00094 0.00000 101 12 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 102 2S 0.00017 0.00000 -0.00025 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00003 0.00002 -0.00002 -0.00001 0.00000 105 2PX 0.00013 -0.00002 0.00000 -0.00005 0.00000 106 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 107 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 108 3S 0.00016 0.00044 -0.00008 -0.00005 0.00000 109 3PX -0.00022 -0.00009 -0.00039 -0.00012 -0.00001 110 3PY -0.00044 0.00025 0.00000 0.00002 -0.00001 111 3PZ 0.00023 0.00018 0.00008 0.00038 0.00000 112 4XX -0.00005 -0.00003 -0.00004 0.00001 0.00000 113 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 114 4ZZ 0.00002 0.00000 0.00002 0.00000 0.00000 115 4XY -0.00001 -0.00002 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 C 1S 0.00001 0.00003 0.00002 0.00002 0.00000 119 2S -0.00067 -0.00070 -0.00096 -0.00038 0.00000 120 2PX 0.00018 -0.00011 0.00089 -0.00021 0.00000 121 2PY -0.00190 -0.00159 -0.00096 -0.00145 -0.00001 122 2PZ -0.00035 -0.00065 0.00034 0.00001 0.00000 123 3S -0.00201 -0.00088 -0.00487 0.00070 0.00004 124 3PX -0.00099 0.00001 -0.00035 -0.00071 -0.00002 125 3PY -0.00603 -0.00188 -0.00341 -0.00188 -0.00022 126 3PZ -0.00071 -0.00097 0.00040 -0.00091 0.00005 127 4XX -0.00003 0.00002 0.00003 0.00002 0.00000 128 4YY 0.00001 -0.00006 0.00003 -0.00003 0.00000 129 4ZZ 0.00003 0.00005 -0.00003 0.00002 0.00000 130 4XY 0.00005 0.00003 0.00009 0.00004 0.00000 131 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 132 4YZ 0.00006 0.00007 0.00005 -0.00001 0.00000 133 15 C 1S 0.00033 -0.00039 -0.00011 -0.00049 -0.00003 134 2S 0.00343 0.00966 0.00266 0.00610 0.00080 135 2PX 0.01661 0.00566 0.00457 0.01012 -0.00018 136 2PY 0.00283 0.00538 -0.00111 0.00330 0.00042 137 2PZ 0.01329 0.01094 0.00294 -0.00282 0.00077 138 3S -0.01335 0.00884 0.00178 0.00075 0.00139 139 3PX -0.00539 -0.00129 0.00081 0.00558 0.00032 140 3PY 0.00188 0.00469 -0.00075 0.00312 0.00031 141 3PZ 0.00757 0.00737 0.00105 -0.00222 0.00057 142 4XX 0.00395 -0.00037 0.00098 0.00154 0.00003 143 4YY -0.00081 -0.00033 -0.00032 -0.00046 -0.00004 144 4ZZ -0.00204 -0.00004 -0.00052 -0.00075 -0.00001 145 4XY 0.00022 0.00004 0.00022 0.00014 -0.00003 146 4XZ 0.00087 0.00016 0.00020 -0.00006 -0.00008 147 4YZ 0.00012 0.00012 0.00006 0.00000 0.00000 148 16 H 1S 0.00006 -0.00001 0.00005 -0.00002 0.00000 149 2S 0.00185 0.00021 0.00090 -0.00054 0.00000 150 17 H 1S 0.00006 0.00009 -0.00001 0.00007 0.00000 151 2S 0.00081 0.00074 0.00018 0.00083 0.00000 152 18 H 1S -0.00446 -0.00185 -0.00011 -0.00266 0.00000 153 2S -0.01945 -0.00521 -0.00032 -0.01192 -0.00009 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00020 -0.00010 -0.00008 0.00000 0.00000 156 20 H 1S -0.00108 -0.00001 0.00009 -0.00310 0.00001 157 2S -0.00896 -0.00277 -0.00002 -0.00699 0.00029 158 21 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 159 2S 0.00018 0.00001 -0.00017 0.00108 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 162 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 163 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 164 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 165 3S -0.00043 -0.00009 -0.00030 -0.00006 0.00000 166 3PX -0.00017 0.00021 -0.00054 0.00001 0.00000 167 3PY -0.00025 0.00058 -0.00009 0.00003 0.00000 168 3PZ -0.00002 0.00000 -0.00006 0.00008 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 172 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 176 2S 0.00038 0.00046 0.00010 -0.00005 0.00000 177 2PX -0.00335 -0.00313 -0.00024 -0.00022 0.00002 178 2PY -0.00008 0.00016 -0.00009 -0.00001 0.00000 179 2PZ -0.00049 -0.00009 -0.00004 0.00069 0.00000 180 3S 0.00014 0.00010 0.00034 -0.00020 0.00005 181 3PX -0.01849 -0.01124 -0.00092 -0.00074 0.00066 182 3PY -0.00037 0.00053 -0.00039 -0.00005 -0.00001 183 3PZ -0.00260 -0.00056 -0.00016 0.00402 0.00002 184 4XX -0.00007 0.00040 0.00000 0.00001 0.00001 185 4YY 0.00013 -0.00017 0.00000 0.00002 0.00000 186 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 187 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 188 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00181 42 4ZZ -0.00024 0.00141 43 4XY 0.00000 0.00000 0.00070 44 4XZ 0.00000 0.00000 0.00000 0.00115 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 46 4 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00003 47 2S -0.00022 0.00201 0.00000 0.00002 0.00061 48 2PX 0.00000 0.00004 0.00004 0.00103 0.00001 49 2PY -0.00001 0.00105 0.00000 0.00001 0.00015 50 2PZ -0.00028 0.00086 0.00001 0.00004 0.00139 51 3S -0.00123 0.00357 0.00000 0.00002 0.00039 52 3PX 0.00000 0.00003 0.00004 0.00069 0.00000 53 3PY -0.00025 0.00079 0.00000 0.00000 0.00020 54 3PZ -0.00068 0.00095 0.00000 0.00001 0.00028 55 4XX -0.00001 0.00001 0.00000 0.00000 -0.00002 56 4YY 0.00002 -0.00007 0.00000 0.00000 0.00000 57 4ZZ -0.00006 0.00002 0.00000 0.00000 -0.00001 58 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 59 4XZ 0.00000 -0.00001 0.00002 -0.00013 0.00000 60 4YZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00000 0.00000 0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00005 -0.00002 0.00000 0.00000 0.00006 65 2PZ 0.00001 0.00000 0.00000 0.00000 0.00001 66 3S 0.00026 -0.00003 0.00000 0.00000 0.00007 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00052 -0.00031 0.00000 0.00000 0.00018 69 3PZ 0.00001 0.00003 0.00000 0.00000 0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 83 3PY -0.00007 -0.00004 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 94 2S -0.00022 0.00022 0.00000 -0.00005 0.00000 95 9 H 1S 0.00743 -0.00103 0.00001 0.00000 0.00000 96 2S 0.00679 -0.00272 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 98 2S -0.00015 0.00023 0.00000 0.00022 -0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00001 0.00000 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00001 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00004 0.00000 0.00004 0.00000 0.00002 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00027 -0.00014 0.00004 0.00000 0.00003 124 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 125 3PY 0.00045 -0.00007 0.00010 -0.00002 0.00005 126 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 134 2S -0.00020 0.00002 0.00044 0.00113 0.00019 135 2PX -0.00040 -0.00007 0.00049 0.00112 0.00039 136 2PY -0.00001 0.00015 0.00010 0.00050 0.00005 137 2PZ -0.00006 -0.00026 0.00052 0.00010 0.00006 138 3S -0.00103 0.00030 0.00026 0.00072 0.00007 139 3PX -0.00077 0.00021 0.00004 0.00011 0.00011 140 3PY -0.00017 0.00000 0.00011 0.00016 0.00004 141 3PZ -0.00023 -0.00040 0.00013 -0.00005 0.00000 142 4XX -0.00002 -0.00006 -0.00003 -0.00007 0.00002 143 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 144 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 145 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 146 4XZ -0.00002 0.00001 0.00005 0.00005 0.00000 147 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S -0.00001 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00005 0.00000 0.00003 0.00000 153 2S -0.00017 0.00060 -0.00001 0.00001 -0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00003 0.00000 0.00006 0.00000 157 2S -0.00012 -0.00002 -0.00001 0.00027 -0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 181 3PX -0.00004 -0.00005 -0.00002 -0.00003 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05155 47 2S -0.01179 0.30572 48 2PX 0.00000 0.00000 0.40965 49 2PY 0.00000 0.00000 0.00000 0.38291 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38425 51 3S -0.03474 0.23411 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10717 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09918 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10488 55 4XX -0.00142 0.00027 0.00000 0.00000 0.00000 56 4YY -0.00122 -0.00379 0.00000 0.00000 0.00000 57 4ZZ -0.00127 -0.00277 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00015 0.00000 -0.00114 0.00000 62 2S -0.00015 0.00390 0.00000 0.02375 0.00000 63 2PX 0.00000 0.00000 0.00006 0.00000 0.00000 64 2PY -0.00114 0.02375 0.00000 0.07979 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00096 66 3S 0.00019 0.00319 0.00000 0.02898 0.00000 67 3PX 0.00000 0.00000 -0.00062 0.00000 0.00000 68 3PY -0.00140 0.01956 0.00000 0.03415 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00070 70 4XX 0.00000 -0.00027 0.00000 -0.00062 0.00000 71 4YY -0.00012 0.00265 0.00000 0.00267 0.00000 72 4ZZ 0.00000 -0.00023 0.00000 -0.00070 0.00000 73 4XY 0.00000 0.00000 0.00121 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00109 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 0.00000 -0.00012 -0.00006 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.00009 0.00000 -0.00029 -0.00007 80 2PZ 0.00000 -0.00005 0.00000 -0.00023 -0.00007 81 3S 0.00002 -0.00025 0.00001 -0.00111 0.00040 82 3PX 0.00000 0.00000 -0.00045 -0.00002 0.00000 83 3PY 0.00007 -0.00091 0.00001 -0.00116 0.00225 84 3PZ 0.00004 -0.00072 -0.00002 -0.00264 -0.00064 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00001 0.00000 0.00005 0.00001 87 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00000 0.00006 0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00008 0.00008 0.00002 0.00031 95 9 H 1S 0.00000 -0.00011 0.00000 -0.00026 -0.00020 96 2S 0.00011 -0.00185 -0.00003 -0.00413 -0.00334 97 10 H 1S -0.00164 0.02752 0.05828 0.01127 0.02657 98 2S -0.00073 0.01165 0.03855 0.00702 0.01755 99 11 H 1S 0.00000 -0.00011 -0.00010 -0.00033 -0.00005 100 2S 0.00011 -0.00193 -0.00157 -0.00485 -0.00044 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00007 0.00000 0.00030 0.00005 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 0.00000 -0.00002 -0.00015 -0.00001 0.00003 109 3PX 0.00000 0.00003 0.00015 0.00002 0.00003 110 3PY 0.00000 0.00001 0.00003 0.00000 0.00001 111 3PZ 0.00000 -0.00003 -0.00021 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 120 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 121 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 122 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 123 3S 0.00001 -0.00041 0.00012 -0.00008 -0.00118 124 3PX 0.00000 -0.00002 0.00001 -0.00021 -0.00005 125 3PY 0.00000 -0.00008 -0.00016 0.00003 -0.00052 126 3PZ 0.00001 -0.00042 0.00014 0.00002 -0.00082 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00003 -0.00004 0.00000 -0.00013 135 2PX 0.00000 -0.00004 -0.00002 0.00000 -0.00018 136 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 137 2PZ 0.00000 -0.00012 -0.00007 0.00000 -0.00032 138 3S 0.00004 -0.00033 -0.00096 0.00000 -0.00021 139 3PX 0.00003 -0.00062 -0.00011 0.00000 -0.00236 140 3PY 0.00000 0.00000 0.00000 0.00006 0.00001 141 3PZ 0.00012 -0.00094 -0.00098 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00008 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00001 0.00000 0.00000 0.00004 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00001 0.00023 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00007 0.00002 0.00001 0.00033 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00162 0.02662 0.06786 0.01166 0.01670 157 2S -0.00046 0.00824 0.04338 0.00707 0.01103 158 21 H 1S 0.00000 -0.00013 -0.00011 -0.00033 -0.00001 159 2S 0.00014 -0.00227 -0.00164 -0.00474 -0.00008 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00001 166 3PX 0.00000 0.00001 0.00000 -0.00001 0.00002 167 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 168 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00003 -0.00009 0.00000 -0.00013 181 3PX 0.00000 -0.00016 -0.00013 -0.00001 -0.00023 182 3PY 0.00000 -0.00001 0.00000 -0.00001 -0.00002 183 3PZ 0.00000 -0.00008 -0.00020 -0.00001 0.00004 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.30982 52 3PX 0.00000 0.08760 53 3PY 0.00000 0.00000 0.08595 54 3PZ 0.00000 0.00000 0.00000 0.09998 55 4XX 0.00031 0.00000 0.00000 0.00000 0.00113 56 4YY -0.00300 0.00000 0.00000 0.00000 -0.00014 57 4ZZ -0.00130 0.00000 0.00000 0.00000 -0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00019 0.00000 -0.00140 0.00000 0.00000 62 2S 0.00319 0.00000 0.01956 0.00000 -0.00027 63 2PX 0.00000 -0.00062 0.00000 0.00000 0.00000 64 2PY 0.02898 0.00000 0.03415 0.00000 -0.00062 65 2PZ 0.00000 0.00000 0.00000 -0.00070 0.00000 66 3S -0.00367 0.00000 0.01988 0.00000 -0.00119 67 3PX 0.00000 -0.00173 0.00000 0.00000 0.00000 68 3PY 0.01988 0.00000 0.01441 0.00000 -0.00119 69 3PZ 0.00000 0.00000 0.00000 -0.00426 0.00000 70 4XX -0.00119 0.00000 -0.00119 0.00000 0.00001 71 4YY 0.00383 0.00000 0.00192 0.00000 -0.00001 72 4ZZ -0.00107 0.00000 -0.00172 0.00000 0.00000 73 4XY 0.00000 0.00078 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00075 0.00000 76 6 C 1S -0.00002 0.00000 0.00007 0.00000 0.00000 77 2S -0.00066 -0.00001 -0.00182 -0.00083 0.00000 78 2PX -0.00002 -0.00024 0.00000 -0.00001 0.00000 79 2PY -0.00322 -0.00001 -0.00406 -0.00059 0.00000 80 2PZ -0.00055 0.00000 -0.00225 -0.00048 0.00000 81 3S -0.00116 0.00004 -0.00295 0.00122 0.00000 82 3PX -0.00002 -0.00161 -0.00004 0.00001 0.00000 83 3PY -0.00679 0.00002 -0.00387 0.00292 -0.00007 84 3PZ -0.00182 -0.00004 -0.00540 -0.00065 0.00007 85 4XX -0.00007 0.00000 -0.00006 -0.00005 0.00000 86 4YY 0.00026 0.00000 0.00052 0.00001 0.00000 87 4ZZ -0.00003 0.00000 -0.00031 0.00003 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00007 0.00000 0.00018 0.00002 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00003 -0.00004 0.00004 -0.00014 0.00000 93 8 H 1S 0.00006 -0.00006 0.00002 0.00019 0.00000 94 2S 0.00085 -0.00002 0.00018 0.00205 -0.00001 95 9 H 1S -0.00327 -0.00001 -0.00085 -0.00221 0.00000 96 2S -0.01193 -0.00003 -0.00515 -0.00749 -0.00005 97 10 H 1S 0.03159 0.03749 0.00783 0.01813 0.00202 98 2S 0.00560 0.03852 0.00728 0.01812 0.00215 99 11 H 1S -0.00158 -0.00070 -0.00246 -0.00058 0.00000 100 2S -0.00524 -0.00286 -0.00789 -0.00114 0.00007 101 12 H 1S 0.00008 0.00000 0.00025 0.00001 0.00000 102 2S 0.00120 0.00000 0.00295 0.00022 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00008 0.00001 0.00004 0.00000 105 2PX 0.00004 -0.00007 -0.00001 0.00007 0.00000 106 2PY 0.00003 0.00000 -0.00001 0.00003 0.00000 107 2PZ -0.00008 -0.00012 0.00002 0.00000 0.00000 108 3S 0.00010 -0.00071 -0.00002 0.00026 0.00000 109 3PX 0.00066 0.00048 0.00007 0.00041 0.00000 110 3PY 0.00016 0.00002 -0.00003 0.00018 0.00000 111 3PZ -0.00023 -0.00064 0.00011 -0.00009 0.00000 112 4XX 0.00001 0.00002 0.00001 0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00001 0.00000 0.00000 0.00002 0.00000 119 2S -0.00038 -0.00005 -0.00004 -0.00026 0.00000 120 2PX -0.00028 0.00000 -0.00011 -0.00023 0.00000 121 2PY -0.00026 0.00000 0.00005 -0.00036 0.00000 122 2PZ -0.00034 -0.00009 -0.00026 -0.00011 0.00000 123 3S -0.00470 0.00018 -0.00034 -0.00464 0.00003 124 3PX -0.00049 -0.00008 -0.00064 -0.00019 0.00001 125 3PY -0.00137 -0.00039 -0.00007 -0.00135 0.00001 126 3PZ -0.00202 0.00019 -0.00013 -0.00160 0.00003 127 4XX 0.00001 0.00000 -0.00002 0.00004 0.00000 128 4YY 0.00000 0.00000 0.00003 -0.00004 0.00000 129 4ZZ 0.00002 0.00001 -0.00003 0.00001 0.00000 130 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 131 4XZ -0.00002 0.00000 -0.00001 -0.00002 0.00000 132 4YZ -0.00001 0.00000 0.00000 -0.00003 0.00000 133 15 C 1S 0.00002 0.00004 0.00000 0.00009 0.00000 134 2S -0.00047 -0.00039 0.00000 -0.00177 0.00000 135 2PX -0.00064 -0.00003 0.00000 -0.00176 0.00000 136 2PY 0.00000 0.00000 0.00017 0.00000 0.00000 137 2PZ -0.00208 0.00028 0.00000 -0.00438 0.00000 138 3S 0.00107 -0.00224 -0.00001 0.00055 0.00002 139 3PX -0.00118 0.00043 0.00000 -0.00239 0.00004 140 3PY 0.00001 0.00001 0.00073 0.00001 0.00000 141 3PZ -0.00309 -0.00061 -0.00001 -0.00152 -0.00003 142 4XX -0.00005 0.00002 0.00000 -0.00050 0.00000 143 4YY -0.00010 -0.00002 0.00000 -0.00009 0.00000 144 4ZZ 0.00031 0.00001 0.00000 0.00099 0.00000 145 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 146 4XZ 0.00002 0.00000 0.00000 0.00002 0.00000 147 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 148 16 H 1S -0.00017 -0.00018 0.00001 0.00000 0.00000 149 2S -0.00133 0.00054 -0.00011 0.00000 0.00001 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00010 0.00002 -0.00002 -0.00007 0.00000 152 18 H 1S 0.00006 -0.00001 0.00001 0.00027 0.00000 153 2S 0.00114 -0.00004 0.00006 0.00367 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00003 0.00007 0.00001 0.00003 0.00000 156 20 H 1S 0.03375 0.04484 0.00741 0.01209 0.00314 157 2S 0.00498 0.04300 0.00586 0.01043 0.00324 158 21 H 1S -0.00225 -0.00082 -0.00266 -0.00026 0.00000 159 2S -0.00792 -0.00305 -0.00848 -0.00010 0.00006 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 0.00001 0.00001 0.00001 0.00000 162 2PX 0.00003 0.00000 -0.00002 0.00001 0.00000 163 2PY 0.00000 -0.00003 -0.00001 0.00003 0.00000 164 2PZ 0.00000 0.00002 -0.00002 -0.00002 0.00000 165 3S 0.00018 0.00005 -0.00001 0.00028 0.00000 166 3PX 0.00043 0.00000 -0.00031 0.00013 0.00000 167 3PY 0.00008 -0.00028 -0.00005 0.00033 0.00000 168 3PZ 0.00008 0.00024 -0.00015 -0.00010 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00001 0.00001 0.00000 0.00001 0.00000 176 2S -0.00015 -0.00014 -0.00001 -0.00009 0.00000 177 2PX -0.00001 -0.00006 -0.00007 0.00038 0.00000 178 2PY 0.00004 0.00006 -0.00002 -0.00003 0.00000 179 2PZ 0.00000 -0.00023 -0.00009 0.00052 0.00000 180 3S -0.00149 -0.00093 -0.00002 -0.00126 0.00001 181 3PX 0.00011 -0.00023 -0.00035 0.00212 0.00002 182 3PY 0.00025 0.00023 -0.00017 -0.00024 0.00000 183 3PZ 0.00009 -0.00115 -0.00046 0.00220 0.00001 184 4XX -0.00001 -0.00001 -0.00001 0.00002 0.00000 185 4YY 0.00002 0.00001 0.00000 -0.00001 0.00000 186 4ZZ 0.00001 0.00000 0.00000 0.00004 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00002 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 56 57 58 59 60 56 4YY 0.00126 57 4ZZ -0.00011 0.00093 58 4XY 0.00000 0.00000 0.00089 59 4XZ 0.00000 0.00000 0.00000 0.00132 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00084 61 5 C 1S -0.00012 0.00000 0.00000 0.00000 0.00000 62 2S 0.00265 -0.00023 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00121 0.00000 0.00000 64 2PY 0.00267 -0.00070 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00109 66 3S 0.00383 -0.00107 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00078 0.00000 0.00000 68 3PY 0.00192 -0.00172 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00075 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY -0.00002 -0.00002 0.00000 0.00000 0.00000 72 4ZZ -0.00002 0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00016 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00001 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 0.00000 0.00000 0.00000 0.00003 80 2PZ 0.00001 0.00000 0.00000 0.00000 0.00004 81 3S 0.00001 0.00001 0.00000 0.00000 0.00005 82 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 83 3PY 0.00003 0.00011 0.00000 0.00000 0.00004 84 3PZ -0.00002 -0.00003 0.00000 0.00000 0.00011 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 95 9 H 1S 0.00005 -0.00001 0.00000 0.00000 0.00005 96 2S 0.00065 -0.00038 0.00000 0.00000 0.00014 97 10 H 1S -0.00082 -0.00020 0.00126 0.00282 0.00064 98 2S -0.00137 -0.00004 0.00030 0.00065 0.00013 99 11 H 1S 0.00002 0.00000 0.00005 0.00000 0.00002 100 2S -0.00009 0.00013 0.00024 -0.00003 0.00009 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 -0.00004 -0.00001 -0.00001 0.00001 124 3PX -0.00001 0.00000 0.00000 0.00000 -0.00001 125 3PY 0.00003 -0.00005 0.00001 0.00001 0.00001 126 3PZ -0.00001 -0.00001 -0.00001 0.00000 0.00002 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00001 0.00000 0.00001 0.00000 135 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00003 0.00000 0.00005 0.00000 138 3S -0.00006 0.00012 0.00000 0.00011 0.00000 139 3PX -0.00003 0.00005 0.00000 0.00002 0.00000 140 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00003 141 3PZ -0.00008 0.00021 0.00000 0.00018 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00086 -0.00063 0.00152 0.00210 0.00042 157 2S -0.00139 -0.00104 0.00035 0.00052 0.00008 158 21 H 1S 0.00002 0.00000 0.00005 0.00000 0.00001 159 2S -0.00014 0.00015 0.00025 -0.00002 0.00005 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 181 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05155 62 2S -0.01179 0.30572 63 2PX 0.00000 0.00000 0.40965 64 2PY 0.00000 0.00000 0.00000 0.38291 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.38425 66 3S -0.03474 0.23411 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10717 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09918 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10488 70 4XX -0.00142 0.00027 0.00000 0.00000 0.00000 71 4YY -0.00122 -0.00379 0.00000 0.00000 0.00000 72 4ZZ -0.00127 -0.00277 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00014 0.00000 -0.00011 -0.00095 77 2S -0.00012 0.00345 0.00008 0.00257 0.02122 78 2PX -0.00001 0.00014 0.00058 0.00007 0.00045 79 2PY -0.00014 0.00272 0.00004 -0.00071 0.01034 80 2PZ -0.00093 0.01959 0.00038 0.01049 0.05899 81 3S -0.00008 0.00244 -0.00011 0.00203 0.02074 82 3PX -0.00001 0.00008 0.00270 0.00004 0.00019 83 3PY -0.00037 0.00297 -0.00003 -0.00180 0.00317 84 3PZ -0.00111 0.01484 0.00037 0.00752 0.02190 85 4XX 0.00000 -0.00025 0.00000 -0.00003 -0.00063 86 4YY 0.00000 -0.00022 0.00000 -0.00001 -0.00028 87 4ZZ -0.00008 0.00201 0.00004 0.00105 0.00086 88 4XY 0.00000 0.00000 0.00004 0.00000 0.00001 89 4XZ 0.00000 0.00002 0.00103 0.00001 0.00004 90 4YZ -0.00003 0.00061 0.00001 0.00015 0.00139 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00008 0.00008 0.00002 0.00031 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00007 0.00000 0.00030 0.00005 97 10 H 1S 0.00000 -0.00011 -0.00010 -0.00033 -0.00005 98 2S 0.00011 -0.00193 -0.00157 -0.00485 -0.00044 99 11 H 1S -0.00164 0.02752 0.05828 0.01127 0.02657 100 2S -0.00073 0.01165 0.03856 0.00702 0.01755 101 12 H 1S 0.00000 -0.00011 0.00000 -0.00026 -0.00020 102 2S 0.00011 -0.00185 -0.00003 -0.00413 -0.00334 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 0.00000 -0.00002 -0.00015 -0.00001 0.00003 109 3PX 0.00000 0.00003 0.00015 0.00002 0.00003 110 3PY 0.00000 0.00001 0.00003 0.00000 0.00001 111 3PZ 0.00000 -0.00003 -0.00021 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00003 -0.00004 0.00000 -0.00013 120 2PX 0.00000 -0.00004 -0.00002 0.00000 -0.00018 121 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 122 2PZ 0.00000 -0.00012 -0.00007 0.00000 -0.00032 123 3S 0.00004 -0.00033 -0.00096 0.00000 -0.00021 124 3PX 0.00003 -0.00062 -0.00011 0.00000 -0.00236 125 3PY 0.00000 0.00000 0.00000 0.00006 0.00001 126 3PZ 0.00012 -0.00094 -0.00098 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00008 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00001 0.00000 0.00000 0.00004 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 135 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 136 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 137 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 138 3S 0.00001 -0.00041 0.00012 -0.00008 -0.00118 139 3PX 0.00000 -0.00002 0.00001 -0.00021 -0.00005 140 3PY 0.00000 -0.00008 -0.00016 0.00003 -0.00052 141 3PZ 0.00001 -0.00042 0.00014 0.00002 -0.00082 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00001 0.00023 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00007 0.00002 0.00001 0.00033 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 -0.00013 -0.00011 -0.00033 -0.00001 157 2S 0.00014 -0.00227 -0.00164 -0.00474 -0.00008 158 21 H 1S -0.00162 0.02662 0.06786 0.01167 0.01670 159 2S -0.00046 0.00824 0.04337 0.00707 0.01103 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00003 -0.00009 0.00000 -0.00013 166 3PX 0.00000 -0.00016 -0.00013 -0.00001 -0.00023 167 3PY 0.00000 -0.00001 0.00000 -0.00001 -0.00002 168 3PZ 0.00000 -0.00008 -0.00020 -0.00001 0.00004 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00001 181 3PX 0.00000 0.00001 0.00000 -0.00001 0.00002 182 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 183 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.30982 67 3PX 0.00000 0.08760 68 3PY 0.00000 0.00000 0.08595 69 3PZ 0.00000 0.00000 0.00000 0.09998 70 4XX 0.00031 0.00000 0.00000 0.00000 0.00113 71 4YY -0.00300 0.00000 0.00000 0.00000 -0.00014 72 4ZZ -0.00130 0.00000 0.00000 0.00000 -0.00002 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00065 0.00000 -0.00023 -0.00061 0.00000 77 2S 0.00249 0.00004 0.00213 0.01592 -0.00023 78 2PX 0.00028 0.00134 0.00011 0.00006 0.00000 79 2PY 0.00581 0.00002 -0.00007 0.00580 -0.00004 80 2PZ 0.02753 0.00028 0.00662 0.02679 -0.00057 81 3S -0.01147 -0.00023 0.00297 -0.00106 -0.00091 82 3PX 0.00017 0.00361 0.00008 0.00000 -0.00001 83 3PY 0.00372 -0.00002 -0.00284 -0.00070 0.00000 84 3PZ 0.02139 0.00034 0.00547 0.00909 -0.00104 85 4XX -0.00093 -0.00001 -0.00020 -0.00109 0.00001 86 4YY -0.00123 0.00000 -0.00025 -0.00068 -0.00001 87 4ZZ 0.00357 0.00003 0.00079 0.00095 0.00001 88 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 89 4XZ 0.00002 0.00069 0.00000 0.00001 0.00000 90 4YZ 0.00039 0.00000 0.00020 0.00028 -0.00002 91 7 H 1S 0.00006 -0.00006 0.00002 0.00019 0.00000 92 2S 0.00085 -0.00002 0.00018 0.00205 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00003 -0.00004 0.00004 -0.00014 0.00000 95 9 H 1S 0.00008 0.00000 0.00025 0.00001 0.00000 96 2S 0.00120 0.00000 0.00295 0.00022 0.00000 97 10 H 1S -0.00158 -0.00070 -0.00246 -0.00058 0.00000 98 2S -0.00524 -0.00286 -0.00789 -0.00114 0.00007 99 11 H 1S 0.03159 0.03749 0.00783 0.01813 0.00202 100 2S 0.00560 0.03852 0.00728 0.01812 0.00215 101 12 H 1S -0.00327 -0.00001 -0.00085 -0.00221 0.00000 102 2S -0.01193 -0.00003 -0.00515 -0.00749 -0.00005 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00008 0.00001 0.00004 0.00000 105 2PX 0.00004 -0.00007 -0.00001 0.00007 0.00000 106 2PY 0.00003 0.00000 -0.00001 0.00003 0.00000 107 2PZ -0.00008 -0.00012 0.00002 0.00000 0.00000 108 3S 0.00010 -0.00071 -0.00002 0.00026 0.00000 109 3PX 0.00066 0.00048 0.00007 0.00041 0.00000 110 3PY 0.00016 0.00002 -0.00003 0.00018 0.00000 111 3PZ -0.00023 -0.00064 0.00011 -0.00009 0.00000 112 4XX 0.00001 0.00002 0.00001 0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00002 0.00004 0.00000 0.00009 0.00000 119 2S -0.00047 -0.00039 0.00000 -0.00177 0.00000 120 2PX -0.00064 -0.00003 0.00000 -0.00176 0.00000 121 2PY 0.00000 0.00000 0.00017 0.00000 0.00000 122 2PZ -0.00208 0.00028 0.00000 -0.00438 0.00000 123 3S 0.00107 -0.00224 -0.00001 0.00054 0.00002 124 3PX -0.00118 0.00043 0.00000 -0.00239 0.00004 125 3PY 0.00001 0.00001 0.00073 0.00001 0.00000 126 3PZ -0.00309 -0.00061 -0.00001 -0.00152 -0.00003 127 4XX -0.00005 0.00002 0.00000 -0.00050 0.00000 128 4YY -0.00010 -0.00002 0.00000 -0.00009 0.00000 129 4ZZ 0.00031 0.00001 0.00000 0.00099 0.00000 130 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 131 4XZ 0.00002 0.00000 0.00000 0.00002 0.00000 132 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 133 15 C 1S 0.00001 0.00000 0.00000 0.00002 0.00000 134 2S -0.00038 -0.00005 -0.00004 -0.00026 0.00000 135 2PX -0.00028 0.00000 -0.00011 -0.00023 0.00000 136 2PY -0.00026 0.00000 0.00005 -0.00036 0.00000 137 2PZ -0.00034 -0.00009 -0.00026 -0.00011 0.00000 138 3S -0.00470 0.00018 -0.00034 -0.00464 0.00003 139 3PX -0.00049 -0.00008 -0.00064 -0.00019 0.00001 140 3PY -0.00138 -0.00039 -0.00007 -0.00135 0.00001 141 3PZ -0.00202 0.00019 -0.00013 -0.00160 0.00003 142 4XX 0.00001 0.00000 -0.00002 0.00004 0.00000 143 4YY 0.00000 0.00000 0.00003 -0.00004 0.00000 144 4ZZ 0.00002 0.00001 -0.00003 0.00001 0.00000 145 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 146 4XZ -0.00002 0.00000 -0.00001 -0.00002 0.00000 147 4YZ -0.00001 0.00000 0.00000 -0.00003 0.00000 148 16 H 1S -0.00017 -0.00018 0.00001 0.00000 0.00000 149 2S -0.00133 0.00054 -0.00011 0.00000 0.00001 150 17 H 1S 0.00006 -0.00001 0.00001 0.00027 0.00000 151 2S 0.00114 -0.00004 0.00006 0.00367 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00010 0.00002 -0.00002 -0.00007 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00003 0.00007 0.00001 0.00003 0.00000 156 20 H 1S -0.00225 -0.00082 -0.00266 -0.00026 0.00000 157 2S -0.00792 -0.00305 -0.00848 -0.00010 0.00006 158 21 H 1S 0.03375 0.04484 0.00741 0.01209 0.00314 159 2S 0.00498 0.04299 0.00586 0.01043 0.00324 160 22 O 1S 0.00001 0.00001 0.00000 0.00001 0.00000 161 2S -0.00015 -0.00014 -0.00001 -0.00009 0.00000 162 2PX -0.00001 -0.00006 -0.00007 0.00038 0.00000 163 2PY 0.00004 0.00006 -0.00002 -0.00003 0.00000 164 2PZ 0.00000 -0.00023 -0.00009 0.00052 0.00000 165 3S -0.00149 -0.00093 -0.00002 -0.00126 0.00001 166 3PX 0.00011 -0.00023 -0.00035 0.00212 0.00002 167 3PY 0.00025 0.00023 -0.00017 -0.00024 0.00000 168 3PZ 0.00009 -0.00115 -0.00046 0.00220 0.00001 169 4XX -0.00001 -0.00001 -0.00001 0.00002 0.00000 170 4YY 0.00002 0.00001 0.00000 -0.00001 0.00000 171 4ZZ 0.00001 0.00000 0.00000 0.00004 0.00000 172 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00002 0.00000 0.00001 0.00000 174 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00001 0.00001 0.00001 0.00001 0.00000 177 2PX 0.00003 0.00000 -0.00002 0.00001 0.00000 178 2PY 0.00000 -0.00003 -0.00001 0.00003 0.00000 179 2PZ 0.00000 0.00002 -0.00002 -0.00002 0.00000 180 3S 0.00018 0.00005 -0.00001 0.00028 0.00000 181 3PX 0.00043 0.00000 -0.00031 0.00013 0.00000 182 3PY 0.00008 -0.00028 -0.00005 0.00033 0.00000 183 3PZ 0.00008 0.00024 -0.00015 -0.00010 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00126 72 4ZZ -0.00011 0.00093 73 4XY 0.00000 0.00000 0.00089 74 4XZ 0.00000 0.00000 0.00000 0.00132 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00084 76 6 C 1S 0.00000 -0.00007 0.00000 0.00000 -0.00003 77 2S -0.00017 0.00193 0.00000 0.00002 0.00063 78 2PX 0.00000 0.00005 0.00005 0.00101 0.00001 79 2PY -0.00001 0.00097 0.00000 0.00001 0.00014 80 2PZ -0.00043 0.00132 0.00001 0.00003 0.00123 81 3S -0.00033 0.00261 0.00000 0.00001 0.00027 82 3PX 0.00000 0.00002 0.00007 0.00049 0.00000 83 3PY -0.00031 0.00051 0.00000 0.00000 0.00032 84 3PZ -0.00064 0.00091 0.00000 0.00001 0.00022 85 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00001 86 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 87 4ZZ -0.00007 0.00002 0.00000 -0.00001 -0.00004 88 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00003 -0.00013 0.00000 90 4YZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 97 10 H 1S 0.00002 0.00000 0.00005 0.00000 0.00002 98 2S -0.00009 0.00013 0.00024 -0.00003 0.00009 99 11 H 1S -0.00082 -0.00020 0.00126 0.00282 0.00064 100 2S -0.00137 -0.00004 0.00030 0.00065 0.00013 101 12 H 1S 0.00005 -0.00001 0.00000 0.00000 0.00005 102 2S 0.00065 -0.00038 0.00000 0.00000 0.00014 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00001 0.00000 0.00001 0.00000 120 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00003 0.00000 0.00005 0.00000 123 3S -0.00006 0.00012 0.00000 0.00011 0.00000 124 3PX -0.00003 0.00005 0.00000 0.00002 0.00000 125 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00003 126 3PZ -0.00008 0.00021 0.00000 0.00018 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00001 -0.00004 -0.00001 -0.00001 0.00001 139 3PX -0.00001 0.00000 0.00000 0.00000 -0.00001 140 3PY 0.00003 -0.00005 0.00001 0.00001 0.00001 141 3PZ -0.00001 -0.00001 -0.00001 0.00000 0.00002 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00002 0.00000 0.00005 0.00000 0.00001 157 2S -0.00014 0.00015 0.00025 -0.00002 0.00005 158 21 H 1S -0.00086 -0.00063 0.00152 0.00210 0.00042 159 2S -0.00139 -0.00104 0.00035 0.00052 0.00008 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 166 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05294 77 2S -0.01119 0.30957 78 2PX 0.00000 0.00000 0.39096 79 2PY 0.00000 0.00000 0.00000 0.40662 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.38430 81 3S -0.04062 0.24264 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.09044 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09119 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09607 85 4XX -0.00108 -0.00512 0.00000 0.00000 0.00000 86 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 87 4ZZ -0.00109 -0.00478 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00011 -0.00043 0.00000 -0.00011 92 2S 0.00016 -0.00202 -0.00743 0.00000 -0.00202 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00009 0.00025 0.00016 0.00008 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00003 0.00000 0.00007 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00010 0.00001 0.00015 0.00016 99 11 H 1S 0.00000 -0.00013 -0.00006 0.00000 -0.00039 100 2S 0.00014 -0.00249 -0.00111 -0.00003 -0.00574 101 12 H 1S -0.00169 0.02751 0.00005 0.09602 0.00002 102 2S -0.00130 0.01196 0.00006 0.06344 0.00003 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 0.00000 0.00003 0.00014 0.00002 0.00000 109 3PX 0.00000 0.00002 0.00006 0.00001 -0.00001 110 3PY 0.00000 0.00001 0.00009 0.00000 0.00000 111 3PZ 0.00000 0.00002 0.00006 0.00001 0.00003 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 C 1S 0.00000 -0.00014 -0.00072 -0.00013 -0.00027 119 2S -0.00015 0.00364 0.01597 0.00260 0.00657 120 2PX -0.00061 0.01260 0.02293 0.00707 0.01678 121 2PY -0.00012 0.00267 0.00827 -0.00071 0.00325 122 2PZ -0.00033 0.00691 0.01980 0.00306 0.00207 123 3S 0.00086 0.00415 0.02031 0.00519 0.00316 124 3PX 0.00004 0.00366 0.00383 0.00346 0.01022 125 3PY -0.00021 0.00117 0.00507 0.00105 0.00285 126 3PZ -0.00007 0.00622 0.01151 0.00182 -0.00098 127 4XX -0.00004 0.00091 -0.00054 0.00047 0.00128 128 4YY 0.00000 -0.00021 -0.00036 -0.00001 -0.00016 129 4ZZ 0.00000 -0.00010 -0.00005 0.00006 -0.00033 130 4XY -0.00002 0.00040 0.00053 0.00012 0.00040 131 4XZ -0.00005 0.00104 0.00157 0.00046 0.00004 132 4YZ -0.00001 0.00017 0.00030 0.00006 0.00002 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 135 2PX 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 136 2PY 0.00000 -0.00013 -0.00017 -0.00030 -0.00009 137 2PZ 0.00000 -0.00002 -0.00003 -0.00002 0.00000 138 3S -0.00002 -0.00117 -0.00075 -0.00344 0.00053 139 3PX 0.00000 -0.00026 -0.00001 -0.00019 -0.00021 140 3PY 0.00006 -0.00206 -0.00137 -0.00385 -0.00028 141 3PZ -0.00002 -0.00027 -0.00017 -0.00017 -0.00022 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 150 17 H 1S 0.00000 -0.00012 -0.00019 0.00000 -0.00035 151 2S 0.00018 -0.00233 -0.00273 0.00000 -0.00610 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00006 0.00009 0.00011 0.00012 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00008 0.00006 0.00012 0.00013 158 21 H 1S 0.00000 -0.00012 -0.00011 0.00000 -0.00036 159 2S 0.00016 -0.00276 -0.00283 -0.00004 -0.00477 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 -0.00001 -0.00004 0.00000 0.00000 162 2PX 0.00000 -0.00004 -0.00022 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 165 3S 0.00001 -0.00053 -0.00214 0.00000 0.00006 166 3PX 0.00006 -0.00175 -0.00591 -0.00006 -0.00005 167 3PY 0.00000 -0.00002 -0.00004 -0.00007 -0.00001 168 3PZ 0.00001 -0.00012 -0.00041 -0.00001 0.00031 169 4XX 0.00000 0.00001 0.00010 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 182 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.38040 82 3PX 0.00000 0.07247 83 3PY 0.00000 0.00000 0.08356 84 3PZ 0.00000 0.00000 0.00000 0.08282 85 4XX -0.00436 0.00000 0.00000 0.00000 0.00138 86 4YY 0.00242 0.00000 0.00000 0.00000 -0.00021 87 4ZZ -0.00464 0.00000 0.00000 0.00000 -0.00001 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00290 -0.00318 0.00000 -0.00072 0.00004 92 2S -0.01012 -0.01228 0.00000 -0.00315 0.00023 93 8 H 1S 0.00007 0.00014 0.00004 0.00004 0.00000 94 2S 0.00121 0.00178 0.00093 0.00055 0.00001 95 9 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 96 2S 0.00017 0.00000 -0.00025 0.00000 0.00000 97 10 H 1S 0.00002 -0.00003 -0.00007 0.00013 0.00000 98 2S 0.00041 -0.00010 0.00002 0.00094 0.00000 99 11 H 1S -0.00189 0.00005 0.00006 -0.00245 0.00000 100 2S -0.00705 -0.00095 0.00008 -0.00870 0.00015 101 12 H 1S 0.04029 0.00007 0.05174 0.00002 -0.00098 102 2S 0.02457 0.00007 0.04959 0.00002 -0.00243 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00003 0.00002 -0.00002 -0.00001 0.00000 105 2PX 0.00013 -0.00002 0.00000 -0.00005 0.00000 106 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 107 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 108 3S 0.00016 0.00045 -0.00008 -0.00005 0.00000 109 3PX -0.00022 -0.00009 -0.00039 -0.00012 -0.00001 110 3PY -0.00044 0.00025 0.00000 0.00002 -0.00001 111 3PZ 0.00023 0.00018 0.00008 0.00038 0.00000 112 4XX -0.00005 -0.00003 -0.00004 0.00001 0.00000 113 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 114 4ZZ 0.00002 0.00000 0.00002 0.00000 0.00000 115 4XY -0.00001 -0.00002 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 C 1S 0.00033 -0.00039 -0.00011 -0.00049 -0.00003 119 2S 0.00343 0.00966 0.00266 0.00610 0.00080 120 2PX 0.01662 0.00566 0.00457 0.01012 -0.00018 121 2PY 0.00283 0.00538 -0.00112 0.00330 0.00042 122 2PZ 0.01329 0.01094 0.00294 -0.00282 0.00077 123 3S -0.01335 0.00884 0.00178 0.00075 0.00139 124 3PX -0.00540 -0.00129 0.00081 0.00558 0.00032 125 3PY 0.00188 0.00469 -0.00075 0.00312 0.00031 126 3PZ 0.00756 0.00737 0.00105 -0.00222 0.00057 127 4XX 0.00395 -0.00037 0.00098 0.00154 0.00003 128 4YY -0.00081 -0.00033 -0.00032 -0.00046 -0.00004 129 4ZZ -0.00204 -0.00004 -0.00052 -0.00075 -0.00001 130 4XY 0.00022 0.00004 0.00022 0.00014 -0.00003 131 4XZ 0.00087 0.00016 0.00020 -0.00006 -0.00008 132 4YZ 0.00012 0.00012 0.00006 0.00000 0.00000 133 15 C 1S 0.00001 0.00003 0.00002 0.00002 0.00000 134 2S -0.00067 -0.00070 -0.00096 -0.00038 0.00000 135 2PX 0.00018 -0.00011 0.00089 -0.00021 0.00000 136 2PY -0.00190 -0.00159 -0.00096 -0.00145 -0.00001 137 2PZ -0.00035 -0.00065 0.00034 0.00001 0.00000 138 3S -0.00201 -0.00088 -0.00487 0.00070 0.00004 139 3PX -0.00099 0.00001 -0.00035 -0.00071 -0.00002 140 3PY -0.00603 -0.00188 -0.00341 -0.00188 -0.00022 141 3PZ -0.00071 -0.00097 0.00040 -0.00091 0.00005 142 4XX -0.00003 0.00002 0.00003 0.00002 0.00000 143 4YY 0.00001 -0.00006 0.00003 -0.00003 0.00000 144 4ZZ 0.00003 0.00005 -0.00003 0.00002 0.00000 145 4XY 0.00005 0.00003 0.00009 0.00004 0.00000 146 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 147 4YZ 0.00006 0.00007 0.00005 -0.00001 0.00000 148 16 H 1S 0.00006 -0.00001 0.00005 -0.00002 0.00000 149 2S 0.00185 0.00021 0.00090 -0.00054 0.00000 150 17 H 1S -0.00446 -0.00185 -0.00011 -0.00265 0.00000 151 2S -0.01945 -0.00521 -0.00032 -0.01192 -0.00009 152 18 H 1S 0.00006 0.00009 -0.00001 0.00007 0.00000 153 2S 0.00081 0.00074 0.00018 0.00083 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00020 -0.00010 -0.00008 0.00000 0.00000 156 20 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 157 2S 0.00018 0.00001 -0.00017 0.00108 0.00001 158 21 H 1S -0.00108 -0.00001 0.00009 -0.00310 0.00001 159 2S -0.00896 -0.00277 -0.00002 -0.00699 0.00029 160 22 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 161 2S 0.00038 0.00046 0.00010 -0.00005 0.00000 162 2PX -0.00335 -0.00313 -0.00024 -0.00022 0.00002 163 2PY -0.00008 0.00016 -0.00009 -0.00001 0.00000 164 2PZ -0.00049 -0.00009 -0.00004 0.00069 0.00000 165 3S 0.00013 0.00010 0.00034 -0.00020 0.00005 166 3PX -0.01849 -0.01124 -0.00092 -0.00074 0.00066 167 3PY -0.00037 0.00053 -0.00039 -0.00005 -0.00001 168 3PZ -0.00260 -0.00056 -0.00016 0.00402 0.00002 169 4XX -0.00007 0.00040 0.00000 0.00001 0.00001 170 4YY 0.00013 -0.00017 0.00000 0.00002 0.00000 171 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 172 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 173 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 174 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 177 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 178 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 180 3S -0.00043 -0.00009 -0.00030 -0.00006 0.00000 181 3PX -0.00017 0.00021 -0.00054 0.00001 0.00000 182 3PY -0.00025 0.00058 -0.00009 0.00003 0.00000 183 3PZ -0.00002 0.00000 -0.00006 0.00008 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 187 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00181 87 4ZZ -0.00024 0.00141 88 4XY 0.00000 0.00000 0.00070 89 4XZ 0.00000 0.00000 0.00000 0.00115 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 91 7 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 92 2S -0.00022 0.00022 0.00000 -0.00005 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00002 0.00001 0.00000 0.00000 -0.00001 99 11 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 100 2S -0.00015 0.00023 0.00000 0.00022 -0.00002 101 12 H 1S 0.00743 -0.00103 0.00001 0.00000 0.00000 102 2S 0.00679 -0.00272 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 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 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 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 119 2S -0.00020 0.00002 0.00044 0.00113 0.00019 120 2PX -0.00040 -0.00007 0.00049 0.00112 0.00039 121 2PY -0.00001 0.00015 0.00010 0.00050 0.00005 122 2PZ -0.00006 -0.00026 0.00052 0.00010 0.00006 123 3S -0.00103 0.00030 0.00026 0.00072 0.00007 124 3PX -0.00077 0.00020 0.00004 0.00011 0.00011 125 3PY -0.00017 0.00000 0.00011 0.00016 0.00004 126 3PZ -0.00023 -0.00040 0.00013 -0.00005 0.00000 127 4XX -0.00002 -0.00006 -0.00003 -0.00007 0.00002 128 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 129 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 130 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 131 4XZ -0.00002 0.00001 0.00005 0.00005 0.00000 132 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00001 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00004 0.00000 0.00004 0.00000 0.00002 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00027 -0.00014 0.00004 0.00000 0.00003 139 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 140 3PY 0.00045 -0.00007 0.00010 -0.00002 0.00005 141 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00005 0.00000 0.00003 0.00000 151 2S -0.00017 0.00060 -0.00001 0.00001 -0.00001 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00001 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 158 21 H 1S 0.00000 0.00003 0.00000 0.00006 0.00000 159 2S -0.00012 -0.00002 -0.00001 0.00027 -0.00002 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 166 3PX -0.00004 -0.00005 -0.00002 -0.00003 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21642 92 2S 0.11149 0.15344 93 8 H 1S -0.00001 -0.00068 0.21642 94 2S -0.00068 -0.00471 0.11149 0.15344 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00090 0.21652 96 2S 0.00000 -0.00011 -0.00083 -0.00442 0.11510 97 10 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00001 98 2S 0.00000 -0.00001 0.00003 0.00049 -0.00044 99 11 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 100 2S 0.00003 0.00049 0.00000 -0.00001 0.00000 101 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 102 2S -0.00083 -0.00442 0.00000 -0.00011 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00009 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00032 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 122 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 123 3S 0.00009 0.00133 0.00000 -0.00016 0.00008 124 3PX 0.00004 0.00068 0.00001 0.00009 0.00000 125 3PY 0.00001 0.00015 0.00000 0.00005 0.00021 126 3PZ -0.00002 -0.00015 0.00000 0.00001 0.00000 127 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00009 -0.00010 135 2PX 0.00000 0.00000 0.00000 0.00032 -0.00019 136 2PY 0.00000 0.00000 0.00000 0.00003 -0.00024 137 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 138 3S 0.00000 -0.00016 0.00009 0.00133 -0.00280 139 3PX 0.00001 0.00009 0.00004 0.00068 -0.00200 140 3PY 0.00000 0.00005 0.00001 0.00015 -0.00019 141 3PZ 0.00000 0.00001 -0.00002 -0.00015 -0.00057 142 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00005 144 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00001 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00004 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00002 0.00024 0.00000 0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 153 2S 0.00000 0.00001 0.00002 0.00024 -0.00062 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 2S 0.00000 0.00002 0.00000 -0.00020 -0.00033 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 -0.00020 0.00000 0.00002 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 166 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 181 3PX 0.00000 0.00000 0.00000 -0.00005 -0.00012 182 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.16180 97 10 H 1S -0.00036 0.21436 98 2S -0.00162 0.11255 0.15413 99 11 H 1S 0.00000 -0.00004 -0.00176 0.21436 100 2S -0.00014 -0.00176 -0.00777 0.11255 0.15413 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00044 102 2S 0.00000 0.00000 -0.00014 -0.00036 -0.00162 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 0.00000 0.00000 105 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00014 0.00000 0.00003 0.00000 0.00003 109 3PX -0.00014 0.00000 -0.00002 0.00000 -0.00002 110 3PY -0.00004 0.00000 -0.00001 0.00000 -0.00001 111 3PZ -0.00001 0.00000 0.00002 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00007 0.00000 0.00000 0.00000 0.00009 120 2PX 0.00002 0.00000 0.00000 0.00000 0.00014 121 2PY 0.00033 0.00000 0.00000 0.00000 0.00001 122 2PZ 0.00001 0.00000 0.00000 0.00000 0.00022 123 3S 0.00148 0.00000 0.00009 0.00005 0.00092 124 3PX 0.00001 0.00000 -0.00008 0.00013 0.00142 125 3PY 0.00285 0.00001 0.00012 0.00002 0.00018 126 3PZ 0.00005 0.00000 0.00004 0.00006 0.00116 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00013 0.00000 0.00000 0.00000 0.00000 134 2S -0.00192 0.00000 0.00009 0.00000 0.00000 135 2PX -0.00231 0.00000 0.00014 0.00000 0.00000 136 2PY -0.00442 0.00000 0.00001 0.00000 0.00000 137 2PZ -0.00066 0.00000 0.00022 0.00000 0.00000 138 3S -0.01085 0.00005 0.00092 0.00000 0.00009 139 3PX -0.00476 0.00013 0.00142 0.00000 -0.00008 140 3PY -0.00312 0.00002 0.00018 0.00001 0.00012 141 3PZ -0.00206 0.00006 0.00116 0.00000 0.00004 142 4XX -0.00019 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00073 0.00000 0.00000 0.00000 0.00000 144 4ZZ -0.00023 0.00000 -0.00001 0.00000 0.00000 145 4XY 0.00010 0.00000 0.00000 0.00000 0.00000 146 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00007 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00007 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S -0.00013 0.00000 0.00001 0.00000 -0.00013 152 18 H 1S -0.00067 0.00000 0.00000 0.00000 0.00000 153 2S -0.00353 0.00000 -0.00013 0.00000 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00026 -0.00048 -0.00728 0.00000 0.00038 157 2S -0.00060 -0.00731 -0.02043 0.00036 0.00360 158 21 H 1S 0.00000 0.00000 0.00038 -0.00048 -0.00728 159 2S -0.00013 0.00036 0.00360 -0.00731 -0.02043 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 165 3S 0.00001 0.00000 0.00000 0.00000 0.00003 166 3PX -0.00003 0.00000 -0.00001 0.00000 0.00007 167 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00007 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 176 2S 0.00013 0.00000 0.00000 0.00000 0.00000 177 2PX -0.00016 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00012 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 3S 0.00138 0.00000 0.00003 0.00000 0.00000 181 3PX -0.00100 0.00000 0.00007 0.00000 -0.00001 182 3PY 0.00069 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00007 0.00000 -0.00001 184 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 185 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 186 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21652 102 2S 0.11510 0.16180 103 13 C 1S 0.00000 0.00000 2.05011 104 2S 0.00000 -0.00001 -0.01437 0.34381 105 2PX 0.00000 -0.00001 0.00000 0.00000 0.41753 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00014 -0.02831 0.21430 0.00000 109 3PX 0.00000 -0.00014 0.00000 0.00000 0.08915 110 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 111 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00140 0.00026 0.00000 113 4YY 0.00000 0.00000 -0.00102 -0.00767 0.00000 114 4ZZ 0.00000 0.00000 -0.00139 -0.00012 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 C 1S 0.00000 0.00013 0.00000 0.00000 0.00000 119 2S -0.00010 -0.00192 0.00000 -0.00008 -0.00028 120 2PX -0.00019 -0.00231 0.00000 -0.00018 -0.00050 121 2PY -0.00024 -0.00442 0.00000 -0.00014 -0.00016 122 2PZ -0.00004 -0.00066 0.00000 -0.00007 -0.00025 123 3S -0.00280 -0.01085 0.00005 -0.00058 -0.00271 124 3PX -0.00200 -0.00476 0.00009 -0.00088 -0.00162 125 3PY -0.00019 -0.00312 0.00007 -0.00115 -0.00041 126 3PZ -0.00057 -0.00206 0.00003 -0.00001 -0.00105 127 4XX 0.00000 -0.00019 0.00000 0.00000 0.00004 128 4YY 0.00005 0.00073 0.00000 -0.00001 -0.00002 129 4ZZ -0.00001 -0.00023 0.00000 0.00001 0.00002 130 4XY 0.00004 0.00010 0.00000 0.00002 0.00005 131 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00002 132 4YZ 0.00002 0.00007 0.00000 0.00001 0.00002 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00007 0.00000 -0.00008 -0.00028 135 2PX 0.00000 0.00002 0.00000 -0.00018 -0.00050 136 2PY 0.00000 0.00033 0.00000 -0.00014 -0.00016 137 2PZ 0.00000 0.00001 0.00000 -0.00007 -0.00025 138 3S 0.00008 0.00148 0.00005 -0.00058 -0.00271 139 3PX 0.00000 0.00001 0.00009 -0.00088 -0.00162 140 3PY 0.00021 0.00285 0.00007 -0.00115 -0.00041 141 3PZ 0.00000 0.00005 0.00003 -0.00001 -0.00105 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00004 143 4YY 0.00000 0.00001 0.00000 -0.00001 -0.00002 144 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00002 145 4XY 0.00000 0.00000 0.00000 0.00002 0.00005 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 147 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 148 16 H 1S 0.00000 0.00000 -0.00190 0.03317 0.00324 149 2S 0.00000 0.00007 -0.00095 0.01522 0.00267 150 17 H 1S -0.00001 -0.00067 0.00000 0.00000 0.00000 151 2S -0.00062 -0.00353 -0.00001 0.00021 0.00022 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00013 -0.00001 0.00021 0.00022 154 19 H 1S 0.00000 0.00000 -0.00189 0.03395 0.09195 155 2S 0.00000 0.00000 -0.00135 0.01965 0.05402 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00013 0.00000 -0.00011 -0.00010 158 21 H 1S -0.00001 -0.00026 0.00000 0.00000 0.00000 159 2S -0.00033 -0.00060 0.00000 -0.00011 -0.00011 160 22 O 1S 0.00000 -0.00001 0.00000 -0.00001 -0.00012 161 2S 0.00000 0.00013 -0.00001 0.00007 0.00254 162 2PX 0.00000 -0.00016 -0.00004 0.00229 0.00007 163 2PY 0.00000 0.00012 -0.00019 0.01168 0.01140 164 2PZ 0.00000 0.00000 -0.00004 0.00226 0.00203 165 3S -0.00001 0.00138 0.00096 -0.01536 0.00266 166 3PX -0.00012 -0.00100 -0.00026 0.00275 -0.00323 167 3PY -0.00003 0.00069 -0.00279 0.02827 0.01570 168 3PZ 0.00000 0.00000 -0.00034 0.00333 0.00150 169 4XX 0.00000 -0.00005 0.00000 -0.00005 -0.00011 170 4YY 0.00000 -0.00001 -0.00014 0.00258 0.00183 171 4ZZ 0.00000 -0.00001 0.00000 0.00003 0.00008 172 4XY 0.00000 0.00000 -0.00006 0.00068 0.00002 173 4XZ 0.00000 0.00000 -0.00001 0.00012 0.00001 174 4YZ 0.00000 0.00000 -0.00007 0.00082 0.00054 175 23 O 1S 0.00000 0.00000 0.00000 -0.00001 -0.00012 176 2S 0.00000 0.00000 -0.00001 0.00007 0.00254 177 2PX 0.00000 0.00000 -0.00004 0.00229 0.00007 178 2PY 0.00000 0.00000 -0.00019 0.01168 0.01140 179 2PZ 0.00000 0.00000 -0.00004 0.00226 0.00203 180 3S 0.00000 0.00001 0.00096 -0.01536 0.00266 181 3PX 0.00000 -0.00003 -0.00026 0.00275 -0.00323 182 3PY 0.00000 -0.00004 -0.00279 0.02828 0.01570 183 3PZ 0.00000 0.00000 -0.00034 0.00333 0.00150 184 4XX 0.00000 0.00000 0.00000 -0.00005 -0.00011 185 4YY 0.00000 0.00000 -0.00014 0.00259 0.00183 186 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00008 187 4XY 0.00000 0.00000 -0.00006 0.00068 0.00002 188 4XZ 0.00000 0.00000 -0.00001 0.00012 0.00001 189 4YZ 0.00000 0.00000 -0.00007 0.00082 0.00054 106 107 108 109 110 106 2PY 0.29217 107 2PZ 0.00000 0.42080 108 3S 0.00000 0.00000 0.23643 109 3PX 0.00000 0.00000 0.00000 0.06446 110 3PY 0.04387 0.00000 0.00000 0.00000 0.03170 111 3PZ 0.00000 0.07687 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00138 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00778 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00165 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 C 1S 0.00000 0.00000 0.00007 0.00018 0.00001 119 2S -0.00001 -0.00010 -0.00069 -0.00220 -0.00016 120 2PX -0.00032 -0.00027 -0.00164 -0.00130 -0.00201 121 2PY 0.00001 -0.00010 -0.00130 -0.00115 0.00000 122 2PZ -0.00016 -0.00003 -0.00085 -0.00139 -0.00117 123 3S 0.00053 -0.00102 0.00005 -0.00510 0.00083 124 3PX -0.00229 -0.00193 -0.00142 -0.00187 -0.00293 125 3PY -0.00054 -0.00021 -0.00299 -0.00113 -0.00013 126 3PZ -0.00062 0.00004 -0.00029 -0.00131 -0.00101 127 4XX -0.00002 0.00001 -0.00017 -0.00003 -0.00029 128 4YY 0.00000 -0.00001 -0.00012 -0.00021 0.00002 129 4ZZ 0.00002 0.00001 0.00020 0.00035 0.00016 130 4XY 0.00001 0.00003 0.00009 0.00009 -0.00004 131 4XZ 0.00000 0.00001 -0.00007 0.00005 -0.00005 132 4YZ 0.00000 0.00000 0.00003 0.00004 -0.00002 133 15 C 1S 0.00000 0.00000 0.00007 0.00018 0.00001 134 2S -0.00001 -0.00010 -0.00069 -0.00220 -0.00016 135 2PX -0.00032 -0.00027 -0.00164 -0.00130 -0.00201 136 2PY 0.00001 -0.00010 -0.00130 -0.00115 0.00000 137 2PZ -0.00016 -0.00003 -0.00085 -0.00139 -0.00117 138 3S 0.00053 -0.00102 0.00005 -0.00510 0.00083 139 3PX -0.00229 -0.00193 -0.00142 -0.00187 -0.00293 140 3PY -0.00054 -0.00021 -0.00299 -0.00113 -0.00013 141 3PZ -0.00062 0.00004 -0.00029 -0.00131 -0.00101 142 4XX -0.00002 0.00001 -0.00017 -0.00003 -0.00029 143 4YY 0.00000 -0.00001 -0.00012 -0.00021 0.00002 144 4ZZ 0.00002 0.00001 0.00020 0.00035 0.00016 145 4XY 0.00001 0.00003 0.00009 0.00009 -0.00004 146 4XZ 0.00000 0.00001 -0.00007 0.00005 -0.00005 147 4YZ 0.00000 0.00000 0.00003 0.00004 -0.00002 148 16 H 1S 0.00000 0.09643 0.04257 0.00095 0.00000 149 2S 0.00000 0.06040 0.02355 0.00077 0.00000 150 17 H 1S 0.00000 0.00000 0.00016 0.00019 0.00022 151 2S 0.00019 0.00029 0.00152 0.00150 0.00139 152 18 H 1S 0.00000 0.00000 0.00016 0.00019 0.00022 153 2S 0.00019 0.00029 0.00152 0.00150 0.00139 154 19 H 1S 0.00000 0.00888 0.03969 0.04723 0.00000 155 2S 0.00000 0.00626 0.02554 0.03977 0.00000 156 20 H 1S 0.00000 0.00000 -0.00015 0.00011 0.00003 157 2S -0.00008 -0.00002 -0.00085 0.00032 0.00043 158 21 H 1S 0.00000 0.00000 -0.00015 0.00011 0.00003 159 2S -0.00008 -0.00002 -0.00085 0.00032 0.00043 160 22 O 1S -0.00038 -0.00010 0.00104 0.00014 -0.00015 161 2S 0.00764 0.00196 -0.01576 -0.00160 0.00057 162 2PX 0.00946 0.00198 0.00137 -0.00035 0.00428 163 2PY 0.02229 0.00992 0.00991 0.00497 0.00078 164 2PZ 0.00989 -0.00015 0.00209 0.00193 0.00592 165 3S 0.00706 0.00245 -0.06230 -0.00517 -0.00340 166 3PX 0.00885 0.00126 0.00050 -0.00035 0.00474 167 3PY 0.01990 0.01434 0.02218 0.00788 -0.00002 168 3PZ 0.01210 -0.00451 0.00280 0.00280 0.00940 169 4XX -0.00039 -0.00001 0.00015 -0.00038 -0.00033 170 4YY 0.00164 0.00158 0.00286 0.00095 0.00020 171 4ZZ -0.00001 -0.00006 0.00055 0.00013 0.00038 172 4XY 0.00025 0.00033 0.00024 0.00014 0.00004 173 4XZ 0.00012 0.00002 0.00002 0.00006 -0.00001 174 4YZ 0.00082 0.00003 0.00031 0.00012 0.00006 175 23 O 1S -0.00038 -0.00010 0.00104 0.00014 -0.00015 176 2S 0.00764 0.00196 -0.01576 -0.00160 0.00057 177 2PX 0.00946 0.00198 0.00137 -0.00035 0.00428 178 2PY 0.02229 0.00992 0.00991 0.00497 0.00078 179 2PZ 0.00989 -0.00015 0.00209 0.00193 0.00592 180 3S 0.00706 0.00245 -0.06230 -0.00517 -0.00340 181 3PX 0.00885 0.00126 0.00050 -0.00035 0.00474 182 3PY 0.01990 0.01434 0.02218 0.00788 -0.00002 183 3PZ 0.01210 -0.00451 0.00280 0.00280 0.00940 184 4XX -0.00039 -0.00001 0.00015 -0.00038 -0.00033 185 4YY 0.00164 0.00158 0.00286 0.00095 0.00020 186 4ZZ -0.00001 -0.00006 0.00055 0.00013 0.00038 187 4XY 0.00025 0.00033 0.00024 0.00014 0.00004 188 4XZ 0.00012 0.00002 0.00002 0.00006 -0.00001 189 4YZ 0.00082 0.00003 0.00031 0.00012 0.00006 111 112 113 114 115 111 3PZ 0.06029 112 4XX 0.00000 0.00297 113 4YY 0.00000 -0.00035 0.00348 114 4ZZ 0.00000 -0.00051 -0.00049 0.00343 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00247 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 C 1S 0.00007 0.00000 0.00000 0.00000 0.00000 119 2S -0.00085 0.00003 -0.00001 0.00000 0.00001 120 2PX -0.00184 0.00012 -0.00005 0.00003 0.00003 121 2PY -0.00069 -0.00001 0.00000 -0.00001 0.00000 122 2PZ 0.00001 0.00006 -0.00002 0.00001 0.00001 123 3S -0.00240 0.00027 -0.00015 -0.00002 0.00004 124 3PX -0.00029 0.00013 -0.00063 0.00064 -0.00011 125 3PY -0.00088 0.00000 0.00006 -0.00006 -0.00004 126 3PZ 0.00002 0.00040 -0.00018 -0.00004 -0.00001 127 4XX 0.00027 0.00000 0.00000 0.00001 0.00000 128 4YY -0.00010 0.00000 0.00000 0.00000 0.00000 129 4ZZ -0.00005 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00006 0.00000 0.00000 0.00000 0.00000 131 4XZ -0.00003 0.00001 0.00000 0.00000 0.00001 132 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00007 0.00000 0.00000 0.00000 0.00000 134 2S -0.00085 0.00003 -0.00001 0.00000 0.00001 135 2PX -0.00184 0.00012 -0.00005 0.00003 0.00003 136 2PY -0.00069 -0.00001 0.00000 -0.00001 0.00000 137 2PZ 0.00001 0.00006 -0.00002 0.00001 0.00001 138 3S -0.00240 0.00027 -0.00015 -0.00002 0.00004 139 3PX -0.00029 0.00013 -0.00063 0.00064 -0.00011 140 3PY -0.00088 0.00000 0.00006 -0.00006 -0.00004 141 3PZ 0.00002 0.00040 -0.00018 -0.00004 -0.00001 142 4XX 0.00027 0.00000 0.00000 0.00001 0.00000 143 4YY -0.00010 0.00000 0.00000 0.00000 0.00000 144 4ZZ -0.00005 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00006 0.00000 0.00000 0.00000 0.00000 146 4XZ -0.00003 0.00001 0.00000 0.00000 0.00001 147 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.03937 -0.00139 -0.00150 0.00907 0.00000 149 2S 0.02390 -0.00544 -0.00366 0.01069 0.00000 150 17 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 151 2S -0.00007 0.00001 0.00002 -0.00005 0.00001 152 18 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 153 2S -0.00007 0.00001 0.00002 -0.00005 0.00001 154 19 H 1S 0.00081 0.00787 -0.00134 -0.00152 0.00000 155 2S -0.00020 0.00794 -0.00241 -0.00482 0.00000 156 20 H 1S -0.00028 0.00000 0.00000 0.00000 0.00000 157 2S -0.00020 0.00002 0.00002 -0.00003 0.00002 158 21 H 1S -0.00028 0.00000 0.00000 0.00000 0.00000 159 2S -0.00020 0.00002 0.00002 -0.00003 0.00002 160 22 O 1S 0.00009 0.00001 -0.00007 0.00001 -0.00004 161 2S -0.00095 -0.00028 0.00183 -0.00018 0.00090 162 2PX 0.00230 -0.00001 0.00141 0.00020 -0.00010 163 2PY 0.00424 0.00012 -0.00042 0.00001 0.00221 164 2PZ 0.00334 0.00031 0.00153 0.00006 0.00135 165 3S -0.00441 -0.00152 0.00592 -0.00139 0.00067 166 3PX 0.00367 -0.00101 0.00185 0.00098 0.00046 167 3PY 0.00688 0.00058 -0.00081 0.00005 0.00097 168 3PZ 0.00998 0.00126 0.00242 -0.00133 0.00095 169 4XX -0.00018 0.00003 -0.00012 -0.00002 0.00000 170 4YY 0.00089 0.00000 -0.00006 0.00002 0.00012 171 4ZZ -0.00016 -0.00003 -0.00005 0.00002 -0.00002 172 4XY 0.00010 0.00000 0.00009 0.00000 -0.00001 173 4XZ 0.00002 0.00000 -0.00004 0.00000 0.00000 174 4YZ 0.00025 0.00001 0.00009 0.00000 0.00011 175 23 O 1S 0.00009 0.00001 -0.00007 0.00001 -0.00004 176 2S -0.00095 -0.00028 0.00183 -0.00018 0.00090 177 2PX 0.00230 -0.00001 0.00141 0.00020 -0.00010 178 2PY 0.00424 0.00012 -0.00042 0.00001 0.00221 179 2PZ 0.00334 0.00031 0.00153 0.00006 0.00134 180 3S -0.00441 -0.00152 0.00592 -0.00139 0.00067 181 3PX 0.00367 -0.00101 0.00185 0.00098 0.00046 182 3PY 0.00688 0.00058 -0.00081 0.00005 0.00097 183 3PZ 0.00998 0.00126 0.00242 -0.00133 0.00095 184 4XX -0.00018 0.00003 -0.00012 -0.00002 0.00000 185 4YY 0.00089 0.00000 -0.00006 0.00002 0.00012 186 4ZZ -0.00016 -0.00003 -0.00005 0.00002 -0.00002 187 4XY 0.00010 0.00000 0.00009 0.00000 -0.00001 188 4XZ 0.00002 0.00000 -0.00004 0.00000 0.00000 189 4YZ 0.00025 0.00001 0.00009 0.00000 0.00011 116 117 118 119 120 116 4XZ 0.00111 117 4YZ 0.00000 0.00270 118 14 C 1S 0.00000 0.00000 2.05255 119 2S 0.00000 0.00000 -0.01300 0.32980 120 2PX 0.00004 0.00000 0.00000 0.00000 0.33605 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 123 3S -0.00008 -0.00001 -0.03625 0.23664 0.00000 124 3PX 0.00005 0.00000 0.00000 0.00000 0.06044 125 3PY 0.00001 -0.00002 0.00000 0.00000 0.00000 126 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 127 4XX 0.00001 0.00001 -0.00106 -0.00560 0.00000 128 4YY 0.00000 0.00000 -0.00117 -0.00391 0.00000 129 4ZZ 0.00000 0.00000 -0.00130 -0.00096 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 -0.00015 0.00000 134 2S 0.00000 0.00000 -0.00015 0.00404 0.00000 135 2PX 0.00004 0.00000 0.00000 0.00000 0.00174 136 2PY 0.00000 0.00000 -0.00107 0.02336 0.00000 137 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 138 3S -0.00008 -0.00001 0.00070 0.00362 0.00000 139 3PX 0.00005 0.00000 0.00000 0.00000 0.00271 140 3PY 0.00001 -0.00002 -0.00042 0.01314 0.00000 141 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 142 4XX 0.00001 0.00001 0.00000 -0.00031 0.00000 143 4YY 0.00000 0.00000 -0.00012 0.00289 0.00000 144 4ZZ 0.00000 0.00000 0.00000 -0.00026 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00074 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00036 0.00000 0.00000 0.00000 0.00000 149 2S 0.00002 0.00000 0.00000 0.00004 0.00004 150 17 H 1S 0.00000 0.00000 -0.00177 0.03024 0.00016 151 2S 0.00000 -0.00001 -0.00124 0.01410 0.00021 152 18 H 1S 0.00000 0.00000 0.00000 -0.00010 0.00000 153 2S 0.00000 -0.00001 0.00013 -0.00185 -0.00001 154 19 H 1S 0.00138 0.00000 0.00000 0.00000 0.00000 155 2S 0.00027 0.00000 0.00000 0.00013 0.00054 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00002 0.00000 0.00007 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00002 0.00001 -0.00030 -0.00003 160 22 O 1S -0.00001 -0.00005 0.00000 -0.00003 -0.00044 161 2S 0.00021 0.00103 -0.00001 0.00048 0.00858 162 2PX 0.00001 0.00128 -0.00018 0.01067 0.03307 163 2PY 0.00089 0.00221 -0.00002 0.00127 0.00483 164 2PZ -0.00002 -0.00011 -0.00003 0.00219 0.00953 165 3S 0.00011 0.00089 0.00095 -0.00832 0.01258 166 3PX -0.00003 0.00089 -0.00206 0.02155 0.03262 167 3PY 0.00060 0.00100 -0.00043 0.00402 0.00897 168 3PZ 0.00013 0.00082 -0.00033 0.00390 0.01022 169 4XX 0.00000 -0.00004 -0.00014 0.00204 0.00027 170 4YY 0.00013 0.00015 0.00000 0.00000 0.00047 171 4ZZ 0.00000 0.00000 0.00000 -0.00013 -0.00029 172 4XY 0.00000 0.00005 -0.00005 0.00064 0.00134 173 4XZ 0.00000 0.00000 -0.00007 0.00075 0.00074 174 4YZ 0.00000 0.00000 -0.00001 0.00012 0.00038 175 23 O 1S -0.00001 -0.00005 0.00000 0.00000 0.00000 176 2S 0.00021 0.00103 0.00000 -0.00001 -0.00002 177 2PX 0.00001 0.00128 0.00000 -0.00001 0.00002 178 2PY 0.00089 0.00221 0.00000 -0.00007 -0.00007 179 2PZ -0.00002 -0.00011 0.00000 0.00000 0.00000 180 3S 0.00011 0.00089 -0.00001 -0.00026 -0.00066 181 3PX -0.00003 0.00089 0.00001 -0.00053 0.00018 182 3PY 0.00060 0.00100 0.00008 -0.00234 -0.00106 183 3PZ 0.00013 0.00082 0.00000 -0.00009 0.00009 184 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 185 4YY 0.00013 0.00015 0.00000 -0.00001 -0.00001 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00005 0.00000 0.00001 0.00001 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 121 122 123 124 125 121 2PY 0.40749 122 2PZ 0.00000 0.40475 123 3S 0.00000 0.00000 0.34399 124 3PX 0.00000 0.00000 0.00000 0.05535 125 3PY 0.09285 0.00000 0.00000 0.00000 0.08055 126 3PZ 0.00000 0.08778 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 -0.00747 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.00211 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00180 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S -0.00107 0.00000 0.00070 0.00000 -0.00042 134 2S 0.02336 0.00000 0.00362 0.00000 0.01314 135 2PX 0.00000 0.00000 0.00000 0.00271 0.00000 136 2PY 0.08231 0.00000 0.02985 0.00000 0.03101 137 2PZ 0.00000 0.00068 0.00000 0.00000 0.00000 138 3S 0.02985 0.00000 -0.02094 0.00000 0.00611 139 3PX 0.00000 0.00000 0.00000 0.00273 0.00000 140 3PY 0.03101 0.00000 0.00611 0.00000 0.00938 141 3PZ 0.00000 0.00355 0.00000 0.00000 0.00000 142 4XX -0.00100 0.00000 -0.00118 0.00000 -0.00211 143 4YY 0.00383 0.00000 0.00442 0.00000 0.00291 144 4ZZ -0.00072 0.00000 -0.00153 0.00000 -0.00151 145 4XY 0.00000 0.00000 0.00000 0.00037 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00107 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00005 0.00042 -0.00006 149 2S 0.00003 0.00027 -0.00021 0.00301 -0.00016 150 17 H 1S 0.01661 0.08114 0.04233 -0.00023 0.00781 151 2S 0.01054 0.05165 0.02702 -0.00016 0.00757 152 18 H 1S -0.00031 -0.00009 -0.00299 0.00000 -0.00292 153 2S -0.00474 -0.00138 -0.01100 -0.00004 -0.00782 154 19 H 1S 0.00000 0.00000 0.00012 0.00007 -0.00002 155 2S 0.00002 0.00006 0.00113 0.00002 0.00012 156 20 H 1S 0.00000 0.00000 0.00007 0.00001 -0.00003 157 2S 0.00000 0.00008 0.00151 0.00004 -0.00008 158 21 H 1S 0.00000 -0.00001 -0.00043 -0.00003 -0.00004 159 2S -0.00003 -0.00107 -0.00289 -0.00002 -0.00004 160 22 O 1S -0.00002 -0.00013 0.00148 0.00012 -0.00014 161 2S 0.00069 0.00254 -0.02197 -0.00285 0.00163 162 2PX 0.00457 0.01083 0.00914 0.00266 0.00102 163 2PY -0.00022 0.00104 0.00251 0.00059 0.00448 164 2PZ 0.00074 -0.00008 -0.00024 0.01121 0.00037 165 3S -0.00222 0.00467 -0.07455 -0.00980 0.00052 166 3PX 0.00661 0.01258 0.01575 0.00085 0.00144 167 3PY -0.00282 0.00213 0.00657 0.00152 0.01040 168 3PZ 0.00104 -0.00447 -0.00269 0.01885 0.00065 169 4XX 0.00082 0.00123 0.00256 -0.00030 0.00040 170 4YY 0.00000 0.00010 0.00061 0.00050 -0.00014 171 4ZZ 0.00016 -0.00008 0.00031 0.00026 0.00017 172 4XY 0.00036 0.00049 0.00028 0.00004 0.00039 173 4XZ 0.00013 0.00006 0.00020 0.00005 0.00002 174 4YZ 0.00012 -0.00001 0.00003 0.00015 0.00007 175 23 O 1S 0.00000 0.00000 -0.00008 0.00003 -0.00010 176 2S -0.00002 -0.00001 0.00139 -0.00038 0.00111 177 2PX -0.00010 0.00000 -0.00032 0.00012 -0.00113 178 2PY -0.00021 -0.00001 -0.00306 0.00066 -0.00405 179 2PZ -0.00003 0.00000 -0.00011 0.00013 -0.00044 180 3S 0.00103 -0.00044 0.00854 -0.00303 0.01007 181 3PX -0.00173 -0.00008 -0.00159 0.00018 -0.00335 182 3PY -0.00371 -0.00031 -0.01412 0.00188 -0.01162 183 3PZ -0.00069 -0.00009 -0.00057 0.00048 -0.00160 184 4XX -0.00003 0.00000 0.00000 0.00002 -0.00026 185 4YY -0.00004 0.00000 -0.00039 0.00007 -0.00051 186 4ZZ -0.00001 0.00000 -0.00005 0.00001 -0.00015 187 4XY 0.00008 0.00000 -0.00001 0.00002 0.00006 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00002 0.00000 0.00001 0.00002 0.00004 126 127 128 129 130 126 3PZ 0.06756 127 4XX 0.00000 0.00327 128 4YY 0.00000 -0.00030 0.00176 129 4ZZ 0.00000 -0.00042 -0.00011 0.00208 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00123 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 -0.00012 0.00000 0.00000 134 2S 0.00000 -0.00031 0.00289 -0.00026 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00074 136 2PY 0.00000 -0.00100 0.00383 -0.00072 0.00000 137 2PZ 0.00355 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 -0.00118 0.00442 -0.00153 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00037 140 3PY 0.00000 -0.00211 0.00291 -0.00151 0.00000 141 3PZ 0.00560 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00001 -0.00003 0.00000 0.00000 143 4YY 0.00000 -0.00003 0.00003 -0.00003 0.00000 144 4ZZ 0.00000 0.00000 -0.00003 0.00002 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 -0.00004 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00053 0.00000 0.00000 0.00000 0.00000 148 16 H 1S -0.00012 0.00000 0.00000 0.00000 0.00000 149 2S -0.00082 0.00010 0.00001 -0.00013 -0.00001 150 17 H 1S 0.04272 -0.00142 -0.00082 0.00568 0.00000 151 2S 0.03891 -0.00399 -0.00127 0.00622 0.00000 152 18 H 1S -0.00021 0.00000 0.00001 0.00000 0.00000 153 2S -0.00111 0.00022 -0.00025 0.00008 0.00000 154 19 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000 155 2S 0.00049 -0.00005 0.00000 0.00001 0.00000 156 20 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000 157 2S 0.00096 0.00000 0.00000 0.00000 0.00000 158 21 H 1S -0.00086 0.00000 0.00000 0.00000 0.00000 159 2S -0.00428 -0.00003 0.00002 0.00005 0.00000 160 22 O 1S 0.00028 -0.00007 0.00000 0.00001 -0.00003 161 2S -0.00332 0.00199 -0.00008 -0.00018 0.00066 162 2PX 0.00537 0.00056 -0.00043 0.00031 0.00082 163 2PY 0.00039 0.00092 0.00013 0.00001 0.00048 164 2PZ 0.00037 0.00327 -0.00012 0.00003 0.00032 165 3S -0.00792 0.00392 0.00027 -0.00118 0.00095 166 3PX 0.00733 0.00007 -0.00175 0.00164 0.00032 167 3PY 0.00085 0.00157 -0.00035 -0.00003 0.00111 168 3PZ 0.00043 0.00512 -0.00056 -0.00112 0.00016 169 4XX 0.00072 -0.00002 -0.00005 0.00003 0.00003 170 4YY 0.00021 0.00009 -0.00003 0.00000 0.00002 171 4ZZ -0.00031 -0.00010 0.00000 0.00002 0.00000 172 4XY 0.00009 0.00003 0.00001 -0.00001 -0.00002 173 4XZ 0.00024 0.00008 -0.00002 0.00000 0.00003 174 4YZ 0.00001 0.00009 0.00000 0.00000 -0.00002 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00011 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00026 0.00000 0.00000 0.00000 0.00001 178 2PY 0.00021 0.00000 0.00000 0.00000 0.00001 179 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 180 3S -0.00064 -0.00007 0.00007 0.00004 -0.00004 181 3PX 0.00072 0.00000 0.00001 0.00003 0.00010 182 3PY 0.00061 -0.00010 0.00013 0.00004 0.00011 183 3PZ 0.00009 0.00002 0.00001 -0.00001 0.00001 184 4XX 0.00005 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00004 0.00000 0.00000 0.00000 0.00001 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00003 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4XZ 0.00184 132 4YZ 0.00000 0.00109 133 15 C 1S 0.00000 0.00000 2.05255 134 2S 0.00000 0.00000 -0.01300 0.32980 135 2PX 0.00000 0.00000 0.00000 0.00000 0.33604 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00107 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 -0.03625 0.23664 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.06044 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00053 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 -0.00106 -0.00560 0.00000 143 4YY 0.00000 0.00000 -0.00117 -0.00391 0.00000 144 4ZZ 0.00000 0.00000 -0.00130 -0.00096 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 -0.00013 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S -0.00007 0.00000 0.00000 0.00004 0.00004 150 17 H 1S 0.00001 0.00240 0.00000 -0.00010 0.00000 151 2S 0.00000 0.00049 0.00013 -0.00185 -0.00001 152 18 H 1S 0.00000 0.00004 -0.00177 0.03024 0.00016 153 2S 0.00000 0.00025 -0.00124 0.01410 0.00021 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00002 0.00000 0.00000 0.00013 0.00054 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00001 -0.00030 -0.00003 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 0.00000 0.00007 0.00001 160 22 O 1S -0.00005 -0.00001 0.00000 0.00000 0.00000 161 2S 0.00101 0.00016 0.00000 -0.00001 -0.00002 162 2PX 0.00332 0.00033 0.00000 -0.00001 0.00002 163 2PY 0.00035 0.00012 0.00000 -0.00007 -0.00007 164 2PZ -0.00012 0.00000 0.00000 0.00000 0.00000 165 3S 0.00110 0.00027 -0.00001 -0.00026 -0.00066 166 3PX 0.00172 0.00020 0.00001 -0.00053 0.00018 167 3PY 0.00030 0.00026 0.00008 -0.00234 -0.00106 168 3PZ 0.00069 0.00003 0.00000 -0.00009 0.00009 169 4XX 0.00006 0.00002 0.00000 0.00000 0.00000 170 4YY 0.00001 0.00001 0.00000 -0.00001 -0.00001 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00013 -0.00001 0.00000 0.00001 0.00001 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 -0.00003 -0.00044 176 2S 0.00000 0.00000 -0.00001 0.00048 0.00858 177 2PX 0.00000 0.00000 -0.00018 0.01067 0.03308 178 2PY 0.00000 0.00000 -0.00002 0.00127 0.00483 179 2PZ 0.00000 0.00000 -0.00003 0.00219 0.00953 180 3S -0.00001 0.00000 0.00095 -0.00832 0.01258 181 3PX 0.00000 0.00004 -0.00206 0.02156 0.03262 182 3PY -0.00001 0.00003 -0.00043 0.00402 0.00897 183 3PZ 0.00001 -0.00001 -0.00033 0.00390 0.01022 184 4XX 0.00000 0.00000 -0.00014 0.00205 0.00027 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00047 186 4ZZ 0.00000 0.00000 0.00000 -0.00013 -0.00029 187 4XY 0.00000 0.00000 -0.00005 0.00064 0.00134 188 4XZ 0.00000 0.00000 -0.00007 0.00075 0.00074 189 4YZ 0.00000 0.00000 -0.00001 0.00012 0.00038 136 137 138 139 140 136 2PY 0.40749 137 2PZ 0.00000 0.40475 138 3S 0.00000 0.00000 0.34399 139 3PX 0.00000 0.00000 0.00000 0.05535 140 3PY 0.09285 0.00000 0.00000 0.00000 0.08055 141 3PZ 0.00000 0.08778 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 -0.00747 0.00000 0.00000 143 4YY 0.00000 0.00000 -0.00211 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00180 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00005 0.00042 -0.00006 149 2S 0.00003 0.00027 -0.00021 0.00301 -0.00016 150 17 H 1S -0.00031 -0.00009 -0.00299 0.00000 -0.00292 151 2S -0.00474 -0.00138 -0.01100 -0.00004 -0.00782 152 18 H 1S 0.01662 0.08113 0.04233 -0.00023 0.00782 153 2S 0.01054 0.05164 0.02702 -0.00016 0.00757 154 19 H 1S 0.00000 0.00000 0.00012 0.00007 -0.00002 155 2S 0.00002 0.00006 0.00113 0.00002 0.00012 156 20 H 1S 0.00000 -0.00001 -0.00043 -0.00003 -0.00004 157 2S -0.00003 -0.00107 -0.00289 -0.00002 -0.00004 158 21 H 1S 0.00000 0.00000 0.00007 0.00001 -0.00003 159 2S 0.00000 0.00008 0.00151 0.00004 -0.00008 160 22 O 1S 0.00000 0.00000 -0.00008 0.00003 -0.00010 161 2S -0.00002 -0.00001 0.00139 -0.00038 0.00111 162 2PX -0.00010 0.00000 -0.00031 0.00012 -0.00113 163 2PY -0.00021 -0.00001 -0.00306 0.00066 -0.00405 164 2PZ -0.00003 0.00000 -0.00011 0.00012 -0.00044 165 3S 0.00103 -0.00044 0.00854 -0.00303 0.01007 166 3PX -0.00173 -0.00008 -0.00158 0.00018 -0.00335 167 3PY -0.00371 -0.00031 -0.01412 0.00188 -0.01162 168 3PZ -0.00069 -0.00009 -0.00057 0.00048 -0.00160 169 4XX -0.00003 0.00000 0.00000 0.00002 -0.00026 170 4YY -0.00004 0.00000 -0.00039 0.00007 -0.00051 171 4ZZ -0.00001 0.00000 -0.00005 0.00001 -0.00015 172 4XY 0.00008 0.00000 -0.00001 0.00002 0.00006 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00002 0.00000 0.00001 0.00002 0.00004 175 23 O 1S -0.00002 -0.00013 0.00148 0.00012 -0.00014 176 2S 0.00069 0.00254 -0.02197 -0.00285 0.00163 177 2PX 0.00457 0.01083 0.00914 0.00266 0.00102 178 2PY -0.00022 0.00104 0.00251 0.00059 0.00449 179 2PZ 0.00074 -0.00008 -0.00024 0.01121 0.00037 180 3S -0.00222 0.00467 -0.07456 -0.00980 0.00052 181 3PX 0.00661 0.01258 0.01575 0.00085 0.00144 182 3PY -0.00282 0.00213 0.00657 0.00152 0.01040 183 3PZ 0.00104 -0.00447 -0.00269 0.01885 0.00065 184 4XX 0.00082 0.00123 0.00256 -0.00030 0.00039 185 4YY 0.00000 0.00010 0.00061 0.00050 -0.00014 186 4ZZ 0.00016 -0.00008 0.00031 0.00026 0.00017 187 4XY 0.00036 0.00049 0.00028 0.00004 0.00039 188 4XZ 0.00013 0.00006 0.00020 0.00005 0.00002 189 4YZ 0.00012 -0.00001 0.00003 0.00015 0.00007 141 142 143 144 145 141 3PZ 0.06756 142 4XX 0.00000 0.00327 143 4YY 0.00000 -0.00030 0.00176 144 4ZZ 0.00000 -0.00042 -0.00011 0.00208 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00123 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S -0.00012 0.00000 0.00000 0.00000 0.00000 149 2S -0.00082 0.00010 0.00001 -0.00013 -0.00001 150 17 H 1S -0.00021 0.00000 0.00001 0.00000 0.00000 151 2S -0.00111 0.00022 -0.00025 0.00008 0.00000 152 18 H 1S 0.04272 -0.00142 -0.00082 0.00568 0.00000 153 2S 0.03890 -0.00399 -0.00127 0.00622 0.00000 154 19 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000 155 2S 0.00049 -0.00005 0.00000 0.00001 0.00000 156 20 H 1S -0.00086 0.00000 0.00000 0.00000 0.00000 157 2S -0.00428 -0.00003 0.00002 0.00005 0.00000 158 21 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000 159 2S 0.00096 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00011 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00026 0.00000 0.00000 0.00000 0.00001 163 2PY 0.00021 0.00000 0.00000 0.00000 0.00001 164 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 165 3S -0.00064 -0.00007 0.00007 0.00004 -0.00004 166 3PX 0.00072 0.00000 0.00001 0.00003 0.00010 167 3PY 0.00061 -0.00010 0.00013 0.00004 0.00011 168 3PZ 0.00009 0.00002 0.00001 -0.00001 0.00001 169 4XX 0.00005 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00004 0.00000 0.00000 0.00000 0.00001 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00003 0.00000 0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00028 -0.00007 0.00000 0.00001 -0.00003 176 2S -0.00332 0.00199 -0.00008 -0.00018 0.00066 177 2PX 0.00537 0.00056 -0.00043 0.00031 0.00082 178 2PY 0.00039 0.00092 0.00013 0.00001 0.00048 179 2PZ 0.00037 0.00327 -0.00012 0.00003 0.00032 180 3S -0.00791 0.00392 0.00027 -0.00118 0.00095 181 3PX 0.00733 0.00007 -0.00175 0.00164 0.00032 182 3PY 0.00085 0.00157 -0.00035 -0.00003 0.00111 183 3PZ 0.00043 0.00512 -0.00056 -0.00112 0.00016 184 4XX 0.00072 -0.00002 -0.00005 0.00003 0.00003 185 4YY 0.00021 0.00009 -0.00003 0.00000 0.00002 186 4ZZ -0.00031 -0.00010 0.00000 0.00002 0.00000 187 4XY 0.00009 0.00003 0.00001 -0.00001 -0.00002 188 4XZ 0.00024 0.00008 -0.00002 0.00000 0.00003 189 4YZ 0.00001 0.00009 0.00000 0.00000 -0.00002 146 147 148 149 150 146 4XZ 0.00184 147 4YZ 0.00000 0.00109 148 16 H 1S 0.00000 0.00000 0.22413 149 2S -0.00007 0.00000 0.12467 0.21056 150 17 H 1S 0.00000 0.00004 0.00000 -0.00001 0.21988 151 2S 0.00000 0.00025 -0.00001 -0.00054 0.11425 152 18 H 1S 0.00001 0.00240 0.00000 -0.00001 -0.00001 153 2S 0.00000 0.00049 -0.00001 -0.00054 -0.00087 154 19 H 1S 0.00000 0.00000 -0.00057 -0.01130 0.00000 155 2S 0.00002 0.00000 -0.00982 -0.04072 0.00000 156 20 H 1S 0.00000 0.00000 -0.00001 0.00048 0.00000 157 2S -0.00001 0.00000 -0.00018 -0.00016 0.00000 158 21 H 1S 0.00000 0.00000 -0.00001 0.00048 0.00000 159 2S 0.00000 0.00000 -0.00018 -0.00016 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00003 0.00000 161 2S 0.00000 0.00000 -0.00004 -0.00039 -0.00008 162 2PX 0.00000 0.00000 0.00001 0.00075 0.00001 163 2PY 0.00000 0.00000 -0.00003 -0.00090 0.00000 164 2PZ 0.00000 0.00000 -0.00025 -0.00810 -0.00028 165 3S -0.00001 0.00000 -0.00169 -0.00401 -0.00301 166 3PX 0.00000 0.00004 0.00049 0.00366 0.00089 167 3PY -0.00001 0.00003 -0.00064 -0.00315 -0.00001 168 3PZ 0.00001 -0.00001 -0.00623 -0.03226 -0.00557 169 4XX 0.00000 0.00000 -0.00001 -0.00025 0.00002 170 4YY 0.00000 0.00000 0.00000 -0.00011 0.00000 171 4ZZ 0.00000 0.00000 0.00007 0.00061 0.00011 172 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 173 4XZ 0.00000 0.00000 0.00001 0.00006 0.00009 174 4YZ 0.00000 0.00000 0.00002 -0.00019 0.00000 175 23 O 1S -0.00005 -0.00001 0.00000 0.00003 0.00000 176 2S 0.00101 0.00016 -0.00004 -0.00039 0.00000 177 2PX 0.00332 0.00033 0.00001 0.00075 0.00000 178 2PY 0.00035 0.00012 -0.00003 -0.00090 0.00000 179 2PZ -0.00012 0.00000 -0.00025 -0.00810 0.00000 180 3S 0.00110 0.00027 -0.00169 -0.00400 0.00002 181 3PX 0.00172 0.00020 0.00049 0.00366 0.00001 182 3PY 0.00030 0.00026 -0.00064 -0.00315 0.00003 183 3PZ 0.00069 0.00003 -0.00623 -0.03226 0.00000 184 4XX 0.00006 0.00002 -0.00001 -0.00025 0.00000 185 4YY 0.00001 0.00001 0.00000 -0.00011 0.00000 186 4ZZ 0.00000 0.00000 0.00007 0.00061 0.00000 187 4XY 0.00013 -0.00001 0.00000 0.00001 0.00000 188 4XZ 0.00000 0.00000 0.00001 0.00006 0.00000 189 4YZ 0.00000 0.00000 0.00002 -0.00019 0.00000 151 152 153 154 155 151 2S 0.15952 152 18 H 1S -0.00087 0.21988 153 2S -0.00361 0.11425 0.15952 154 19 H 1S 0.00000 0.00000 0.00000 0.22307 155 2S 0.00019 0.00000 0.00019 0.11290 0.15572 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00003 0.00001 0.00023 0.00000 0.00013 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00023 0.00000 -0.00003 0.00000 0.00013 160 22 O 1S 0.00014 0.00000 0.00000 0.00000 0.00008 161 2S -0.00212 0.00000 0.00004 -0.00006 -0.00135 162 2PX 0.00013 0.00000 0.00006 -0.00021 -0.00467 163 2PY -0.00001 0.00000 0.00014 -0.00004 -0.00122 164 2PZ -0.00576 0.00000 -0.00001 0.00002 0.00058 165 3S -0.01144 0.00002 0.00052 -0.00188 -0.00337 166 3PX 0.00352 0.00001 0.00048 -0.00455 -0.01753 167 3PY 0.00003 0.00003 0.00129 -0.00044 -0.00322 168 3PZ -0.02177 0.00000 -0.00006 0.00051 0.00263 169 4XX -0.00003 0.00000 0.00001 0.00011 0.00082 170 4YY 0.00001 0.00000 0.00002 0.00000 -0.00031 171 4ZZ 0.00067 0.00000 -0.00002 -0.00001 -0.00023 172 4XY 0.00001 0.00000 0.00000 0.00004 -0.00003 173 4XZ 0.00011 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00002 0.00000 -0.00001 0.00000 0.00001 175 23 O 1S 0.00000 0.00000 0.00014 0.00000 0.00008 176 2S 0.00004 -0.00008 -0.00212 -0.00006 -0.00135 177 2PX 0.00006 0.00001 0.00013 -0.00021 -0.00467 178 2PY 0.00014 0.00000 -0.00001 -0.00004 -0.00122 179 2PZ -0.00001 -0.00028 -0.00576 0.00002 0.00058 180 3S 0.00052 -0.00301 -0.01144 -0.00188 -0.00337 181 3PX 0.00048 0.00089 0.00352 -0.00455 -0.01753 182 3PY 0.00129 -0.00001 0.00003 -0.00044 -0.00322 183 3PZ -0.00006 -0.00557 -0.02177 0.00051 0.00263 184 4XX 0.00001 0.00002 -0.00003 0.00011 0.00082 185 4YY 0.00002 0.00000 0.00001 0.00000 -0.00031 186 4ZZ -0.00002 0.00011 0.00067 -0.00001 -0.00023 187 4XY 0.00000 0.00000 0.00001 0.00004 -0.00003 188 4XZ 0.00000 0.00009 0.00011 0.00000 0.00000 189 4YZ -0.00001 0.00000 0.00002 0.00000 0.00001 156 157 158 159 160 156 20 H 1S 0.21376 157 2S 0.10991 0.15914 158 21 H 1S -0.00003 -0.00157 0.21376 159 2S -0.00157 -0.00772 0.10991 0.15913 160 22 O 1S 0.00000 0.00000 0.00000 -0.00001 2.07631 161 2S 0.00000 0.00000 0.00000 0.00011 -0.04150 162 2PX 0.00000 -0.00001 0.00000 0.00032 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 -0.00002 0.00000 0.00096 0.00000 165 3S 0.00000 -0.00005 0.00001 0.00157 -0.04247 166 3PX 0.00000 -0.00024 0.00003 0.00228 0.00000 167 3PY 0.00000 0.00013 0.00000 0.00001 0.00000 168 3PZ 0.00000 -0.00022 -0.00019 0.00524 0.00000 169 4XX 0.00000 0.00000 0.00000 -0.00002 -0.00053 170 4YY 0.00000 0.00000 0.00000 -0.00007 -0.00041 171 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00041 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 176 2S 0.00000 0.00011 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00032 0.00000 -0.00001 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00096 0.00000 -0.00002 0.00000 180 3S 0.00001 0.00157 0.00000 -0.00005 -0.00002 181 3PX 0.00003 0.00227 0.00000 -0.00024 0.00000 182 3PY 0.00000 0.00001 0.00000 0.00013 0.00002 183 3PZ -0.00019 0.00524 0.00000 -0.00022 0.00000 184 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00007 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00003 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 2S 0.49824 162 2PX 0.00000 0.60895 163 2PY 0.00000 0.00000 0.65543 164 2PZ 0.00000 0.00000 0.00000 0.75669 165 3S 0.46255 0.00000 0.00000 0.00000 0.79717 166 3PX 0.00000 0.18933 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21385 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.25695 0.00000 169 4XX -0.00084 0.00000 0.00000 0.00000 -0.00223 170 4YY -0.00479 0.00000 0.00000 0.00000 -0.01349 171 4ZZ -0.00487 0.00000 0.00000 0.00000 -0.00741 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00038 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00008 0.00000 -0.00111 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00038 0.00000 -0.00111 0.00000 0.00685 181 3PX 0.00000 -0.00013 0.00000 0.00000 0.00000 182 3PY -0.00063 0.00000 -0.00603 0.00000 -0.00540 183 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00000 0.00000 0.00001 0.00000 -0.00030 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.24475 167 3PY 0.00000 0.28029 168 3PZ 0.00000 0.00000 0.35367 169 4XX 0.00000 0.00000 0.00000 0.00102 170 4YY 0.00000 0.00000 0.00000 -0.00007 0.00273 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00063 0.00000 0.00000 0.00000 177 2PX -0.00013 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00603 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 3S 0.00000 -0.00540 0.00000 -0.00003 -0.00030 181 3PX -0.00116 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02545 0.00000 -0.00009 0.00005 183 3PZ 0.00000 0.00000 0.00033 0.00000 0.00000 184 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00005 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00069 172 4XY 0.00000 0.00143 173 4XZ 0.00000 0.00000 0.00049 174 4YZ 0.00000 0.00000 0.00000 0.00128 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07631 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04150 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04247 181 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00053 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00041 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49824 177 2PX 0.00000 0.60895 178 2PY 0.00000 0.00000 0.65543 179 2PZ 0.00000 0.00000 0.00000 0.75669 180 3S 0.46255 0.00000 0.00000 0.00000 0.79716 181 3PX 0.00000 0.18932 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21385 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.25696 0.00000 184 4XX -0.00084 0.00000 0.00000 0.00000 -0.00223 185 4YY -0.00479 0.00000 0.00000 0.00000 -0.01349 186 4ZZ -0.00487 0.00000 0.00000 0.00000 -0.00741 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.24475 182 3PY 0.00000 0.28029 183 3PZ 0.00000 0.00000 0.35367 184 4XX 0.00000 0.00000 0.00000 0.00103 185 4YY 0.00000 0.00000 0.00000 -0.00007 0.00273 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00069 187 4XY 0.00000 0.00143 188 4XZ 0.00000 0.00000 0.00049 189 4YZ 0.00000 0.00000 0.00000 0.00128 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.70488 3 2PX 0.69045 4 2PY 0.76705 5 2PZ 0.60092 6 3S 0.53067 7 3PX 0.24939 8 3PY 0.19221 9 3PZ 0.38194 10 4XX -0.00030 11 4YY 0.00401 12 4ZZ -0.01907 13 4XY 0.01285 14 4XZ 0.00401 15 4YZ 0.00737 16 2 C 1S 1.99208 17 2S 0.70488 18 2PX 0.69045 19 2PY 0.76705 20 2PZ 0.60092 21 3S 0.53067 22 3PX 0.24938 23 3PY 0.19221 24 3PZ 0.38194 25 4XX -0.00030 26 4YY 0.00401 27 4ZZ -0.01908 28 4XY 0.01285 29 4XZ 0.00401 30 4YZ 0.00737 31 3 C 1S 1.99294 32 2S 0.68084 33 2PX 0.69001 34 2PY 0.71648 35 2PZ 0.68497 36 3S 0.59651 37 3PX 0.22556 38 3PY 0.29774 39 3PZ 0.23638 40 4XX -0.00531 41 4YY 0.01078 42 4ZZ -0.00429 43 4XY 0.00608 44 4XZ 0.01050 45 4YZ 0.00602 46 4 C 1S 1.99223 47 2S 0.67978 48 2PX 0.72120 49 2PY 0.68692 50 2PZ 0.68536 51 3S 0.59803 52 3PX 0.34393 53 3PY 0.26669 54 3PZ 0.27942 55 4XX 0.00531 56 4YY -0.00238 57 4ZZ -0.00164 58 4XY 0.00691 59 4XZ 0.00981 60 4YZ 0.00720 61 5 C 1S 1.99223 62 2S 0.67978 63 2PX 0.72120 64 2PY 0.68693 65 2PZ 0.68535 66 3S 0.59803 67 3PX 0.34392 68 3PY 0.26670 69 3PZ 0.27942 70 4XX 0.00531 71 4YY -0.00238 72 4ZZ -0.00164 73 4XY 0.00691 74 4XZ 0.00981 75 4YZ 0.00720 76 6 C 1S 1.99294 77 2S 0.68084 78 2PX 0.69001 79 2PY 0.71648 80 2PZ 0.68497 81 3S 0.59651 82 3PX 0.22556 83 3PY 0.29774 84 3PZ 0.23638 85 4XX -0.00531 86 4YY 0.01078 87 4ZZ -0.00429 88 4XY 0.00608 89 4XZ 0.01050 90 4YZ 0.00602 91 7 H 1S 0.53331 92 2S 0.33536 93 8 H 1S 0.53331 94 2S 0.33536 95 9 H 1S 0.53041 96 2S 0.33999 97 10 H 1S 0.52873 98 2S 0.33076 99 11 H 1S 0.52873 100 2S 0.33076 101 12 H 1S 0.53041 102 2S 0.33999 103 13 C 1S 1.99201 104 2S 0.71118 105 2PX 0.71508 106 2PY 0.52792 107 2PZ 0.72080 108 3S 0.46399 109 3PX 0.24107 110 3PY 0.11155 111 3PZ 0.23826 112 4XX 0.01222 113 4YY 0.00252 114 4ZZ 0.01380 115 4XY 0.01748 116 4XZ 0.00729 117 4YZ 0.01892 118 14 C 1S 1.99268 119 2S 0.69944 120 2PX 0.60002 121 2PY 0.70469 122 2PZ 0.70238 123 3S 0.49553 124 3PX 0.13859 125 3PY 0.23587 126 3PZ 0.25934 127 4XX 0.00418 128 4YY 0.00016 129 4ZZ 0.00671 130 4XY 0.01002 131 4XZ 0.01446 132 4YZ 0.00833 133 15 C 1S 1.99268 134 2S 0.69944 135 2PX 0.60001 136 2PY 0.70470 137 2PZ 0.70238 138 3S 0.49554 139 3PX 0.13858 140 3PY 0.23587 141 3PZ 0.25933 142 4XX 0.00418 143 4YY 0.00016 144 4ZZ 0.00671 145 4XY 0.01002 146 4XZ 0.01446 147 4YZ 0.00833 148 16 H 1S 0.54190 149 2S 0.32931 150 17 H 1S 0.53413 151 2S 0.32285 152 18 H 1S 0.53413 153 2S 0.32285 154 19 H 1S 0.53862 155 2S 0.31221 156 20 H 1S 0.52739 157 2S 0.32446 158 21 H 1S 0.52739 159 2S 0.32446 160 22 O 1S 1.99238 161 2S 0.89470 162 2PX 0.89255 163 2PY 0.95051 164 2PZ 1.05843 165 3S 1.02988 166 3PX 0.49958 167 3PY 0.56967 168 3PZ 0.62492 169 4XX 0.00431 170 4YY -0.00295 171 4ZZ -0.01010 172 4XY 0.00719 173 4XZ 0.00335 174 4YZ 0.00528 175 23 O 1S 1.99238 176 2S 0.89470 177 2PX 0.89254 178 2PY 0.95051 179 2PZ 1.05844 180 3S 1.02988 181 3PX 0.49957 182 3PY 0.56966 183 3PZ 0.62493 184 4XX 0.00431 185 4YY -0.00295 186 4ZZ -0.01010 187 4XY 0.00719 188 4XZ 0.00335 189 4YZ 0.00528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983991 0.652710 -0.049410 -0.034143 -0.027273 0.343011 2 C 0.652710 4.983998 0.343004 -0.027272 -0.034142 -0.049411 3 C -0.049410 0.343004 5.068235 0.345118 -0.039873 0.008569 4 C -0.034143 -0.027272 0.345118 5.092556 0.356046 -0.039873 5 C -0.027273 -0.034142 -0.039873 0.356046 5.092555 0.345118 6 C 0.343011 -0.049411 0.008569 -0.039873 0.345118 5.068230 7 H 0.367391 -0.047090 0.005331 -0.000178 0.003723 -0.044065 8 H -0.047090 0.367391 -0.044065 0.003723 -0.000178 0.005331 9 H 0.006466 -0.033904 0.369554 -0.040295 0.005117 -0.000038 10 H 0.002036 -0.004725 -0.030134 0.368145 -0.031223 0.001718 11 H -0.004725 0.002037 0.001718 -0.031223 0.368144 -0.030136 12 H -0.033904 0.006466 -0.000038 0.005118 -0.040295 0.369554 13 C -0.000136 -0.000136 0.000735 0.000534 0.000534 0.000736 14 C -0.036268 -0.016835 -0.046614 -0.024030 -0.025017 0.344419 15 C -0.016835 -0.036269 0.344422 -0.025015 -0.024029 -0.046613 16 H -0.000113 -0.000113 0.002587 -0.000998 -0.000997 0.002586 17 H 0.001914 0.001162 0.003153 0.000035 0.005566 -0.057208 18 H 0.001162 0.001914 -0.057209 0.005566 0.000035 0.003153 19 H 0.000015 0.000015 -0.000397 0.000143 0.000143 -0.000397 20 H 0.000925 0.005231 -0.033161 0.360282 -0.034266 0.001512 21 H 0.005231 0.000925 0.001512 -0.034264 0.360282 -0.033160 22 O 0.002647 0.000858 -0.001103 0.000940 -0.002133 -0.046709 23 O 0.000858 0.002647 -0.046708 -0.002132 0.000939 -0.001101 7 8 9 10 11 12 1 C 0.367391 -0.047090 0.006466 0.002036 -0.004725 -0.033904 2 C -0.047090 0.367391 -0.033904 -0.004725 0.002037 0.006466 3 C 0.005331 -0.044065 0.369554 -0.030134 0.001718 -0.000038 4 C -0.000178 0.003723 -0.040295 0.368145 -0.031223 0.005118 5 C 0.003723 -0.000178 0.005117 -0.031223 0.368144 -0.040295 6 C -0.044065 0.005331 -0.000038 0.001718 -0.030136 0.369554 7 H 0.592850 -0.006086 -0.000115 -0.000009 0.000541 -0.006160 8 H -0.006086 0.592849 -0.006160 0.000541 -0.000009 -0.000115 9 H -0.000115 -0.006160 0.608524 -0.002431 -0.000147 0.000001 10 H -0.000009 0.000541 -0.002431 0.593584 -0.011337 -0.000147 11 H 0.000541 -0.000009 -0.000147 -0.011337 0.593586 -0.002430 12 H -0.006160 -0.000115 0.000001 -0.000147 -0.002430 0.608525 13 C 0.000001 0.000001 -0.000360 0.000027 0.000027 -0.000360 14 C 0.002528 -0.000006 0.005106 0.000180 0.004390 -0.035562 15 C -0.000006 0.002528 -0.035563 0.004390 0.000180 0.005106 16 H 0.000001 0.000001 0.000075 0.000003 0.000003 0.000074 17 H 0.000257 0.000006 -0.000130 0.000008 -0.000132 -0.004831 18 H 0.000006 0.000257 -0.004830 -0.000132 0.000008 -0.000130 19 H 0.000000 0.000000 -0.000002 -0.000002 -0.000002 -0.000002 20 H 0.000021 -0.000204 -0.001192 -0.035501 0.004335 -0.000133 21 H -0.000204 0.000021 -0.000133 0.004335 -0.035500 -0.001192 22 O -0.000059 0.000003 -0.000068 -0.000018 0.000184 0.000920 23 O 0.000003 -0.000059 0.000921 0.000184 -0.000018 -0.000068 13 14 15 16 17 18 1 C -0.000136 -0.036268 -0.016835 -0.000113 0.001914 0.001162 2 C -0.000136 -0.016835 -0.036269 -0.000113 0.001162 0.001914 3 C 0.000735 -0.046614 0.344422 0.002587 0.003153 -0.057209 4 C 0.000534 -0.024030 -0.025015 -0.000998 0.000035 0.005566 5 C 0.000534 -0.025017 -0.024029 -0.000997 0.005566 0.000035 6 C 0.000736 0.344419 -0.046613 0.002586 -0.057208 0.003153 7 H 0.000001 0.002528 -0.000006 0.000001 0.000257 0.000006 8 H 0.000001 -0.000006 0.002528 0.000001 0.000006 0.000257 9 H -0.000360 0.005106 -0.035563 0.000075 -0.000130 -0.004830 10 H 0.000027 0.000180 0.004390 0.000003 0.000008 -0.000132 11 H 0.000027 0.004390 0.000180 0.000003 -0.000132 0.000008 12 H -0.000360 -0.035562 0.005106 0.000074 -0.004831 -0.000130 13 C 4.661542 -0.053654 -0.053652 0.347556 0.005781 0.005782 14 C -0.053654 4.901031 0.326110 0.002397 0.374901 -0.034078 15 C -0.053652 0.326110 4.901023 0.002396 -0.034079 0.374901 16 H 0.347556 0.002397 0.002396 0.684034 -0.000561 -0.000561 17 H 0.005781 0.374901 -0.034079 -0.000561 0.607897 -0.005360 18 H 0.005782 -0.034078 0.374901 -0.000561 -0.005360 0.607895 19 H 0.371668 0.002731 0.002731 -0.062411 0.000197 0.000197 20 H -0.000868 0.002702 -0.010012 0.000132 -0.000033 0.000240 21 H -0.000868 -0.010013 0.002702 0.000132 0.000240 -0.000033 22 O 0.254597 0.219204 -0.031227 -0.052506 -0.044338 0.002535 23 O 0.254600 -0.031228 0.219206 -0.052506 0.002535 -0.044338 19 20 21 22 23 1 C 0.000015 0.000925 0.005231 0.002647 0.000858 2 C 0.000015 0.005231 0.000925 0.000858 0.002647 3 C -0.000397 -0.033161 0.001512 -0.001103 -0.046708 4 C 0.000143 0.360282 -0.034264 0.000940 -0.002132 5 C 0.000143 -0.034266 0.360282 -0.002133 0.000939 6 C -0.000397 0.001512 -0.033160 -0.046709 -0.001101 7 H 0.000000 0.000021 -0.000204 -0.000059 0.000003 8 H 0.000000 -0.000204 0.000021 0.000003 -0.000059 9 H -0.000002 -0.001192 -0.000133 -0.000068 0.000921 10 H -0.000002 -0.035501 0.004335 -0.000018 0.000184 11 H -0.000002 0.004335 -0.035500 0.000184 -0.000018 12 H -0.000002 -0.000133 -0.001192 0.000920 -0.000068 13 C 0.371668 -0.000868 -0.000868 0.254597 0.254600 14 C 0.002731 0.002702 -0.010013 0.219204 -0.031228 15 C 0.002731 -0.010012 0.002702 -0.031227 0.219206 16 H -0.062411 0.000132 0.000132 -0.052506 -0.052506 17 H 0.000197 -0.000033 0.000240 -0.044338 0.002535 18 H 0.000197 0.000240 -0.000033 0.002535 -0.044338 19 H 0.604592 0.000141 0.000141 -0.034333 -0.034334 20 H 0.000141 0.592712 -0.010888 -0.000406 0.010282 21 H 0.000141 -0.010888 0.592706 0.010284 -0.000406 22 O -0.034333 -0.000406 0.010284 8.286443 -0.046028 23 O -0.034334 0.010282 -0.000406 -0.046028 8.286436 Mulliken charges: 1 1 C -0.118458 2 C -0.118458 3 C -0.145225 4 C -0.278781 5 C -0.278777 6 C -0.145225 7 H 0.131322 8 H 0.131322 9 H 0.129606 10 H 0.140508 11 H 0.140506 12 H 0.129606 13 C 0.205913 14 C 0.127606 15 C 0.127606 16 H 0.128789 17 H 0.143022 18 H 0.143023 19 H 0.149165 20 H 0.148149 21 H 0.148152 22 O -0.519688 23 O -0.519684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012864 2 C 0.012864 3 C -0.015619 4 C 0.009876 5 C 0.009881 6 C -0.015619 13 C 0.483867 14 C 0.270628 15 C 0.270630 22 O -0.519688 23 O -0.519684 APT charges: 1 1 C -0.579094 2 C -0.579096 3 C -0.561782 4 C -0.874037 5 C -0.874038 6 C -0.561788 7 H 0.624121 8 H 0.624120 9 H 0.501468 10 H 0.535072 11 H 0.535071 12 H 0.501472 13 C -0.535215 14 C -0.321748 15 C -0.321746 16 H 0.288697 17 H 0.500430 18 H 0.500430 19 H 0.634596 20 H 0.370646 21 H 0.370653 22 O -0.389120 23 O -0.389114 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.045027 2 C 0.045024 3 C -0.060314 4 C 0.031681 5 C 0.031686 6 C -0.060316 13 C 0.388078 14 C 0.178683 15 C 0.178684 22 O -0.389120 23 O -0.389114 Electronic spatial extent (au): = 1324.8408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3620 Y= 0.0000 Z= 0.1186 Tot= 1.3672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5385 YY= -66.7357 ZZ= -63.3275 XY= 0.0001 XZ= -2.0309 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3287 YY= -1.8685 ZZ= 1.5398 XY= 0.0001 XZ= -2.0309 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.3096 YYY= 0.0007 ZZZ= -2.6953 XYY= 9.5820 XXY= -0.0005 XXZ= 1.7848 XZZ= -6.5487 YZZ= -0.0002 YYZ= -2.7129 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.9590 YYYY= -450.9446 ZZZZ= -383.5467 XXXY= 0.0017 XXXZ= -15.5537 YYYX= 0.0007 YYYZ= 0.0002 ZZZX= 8.5228 ZZZY= 0.0007 XXYY= -234.0285 XXZZ= -209.4363 YYZZ= -136.5780 XXYZ= 0.0004 YYXZ= -4.0937 ZZXY= -0.0006 N-N= 6.750963396213D+02 E-N=-2.515355500804D+03 KE= 4.958005819306D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147654 29.026822 2 O -19.147650 29.026776 3 O -10.277607 15.889734 4 O -10.240721 15.887568 5 O -10.240542 15.896267 6 O -10.193956 15.895417 7 O -10.193928 15.886181 8 O -10.185457 15.874846 9 O -10.184631 15.888812 10 O -10.183844 15.882919 11 O -10.183650 15.889398 12 O -1.066292 2.259701 13 O -0.979993 2.722351 14 O -0.861542 1.371630 15 O -0.749116 1.541391 16 O -0.748112 1.508425 17 O -0.740322 1.544891 18 O -0.638043 1.723930 19 O -0.614169 1.554446 20 O -0.590716 1.503606 21 O -0.586746 1.471071 22 O -0.525084 0.984267 23 O -0.507943 1.065273 24 O -0.495008 1.515879 25 O -0.479221 1.456058 26 O -0.448364 1.108741 27 O -0.430704 1.554891 28 O -0.428831 1.401307 29 O -0.406582 1.371321 30 O -0.403541 1.311020 31 O -0.397120 1.177228 32 O -0.385159 1.203686 33 O -0.372624 1.538888 34 O -0.352631 1.601549 35 O -0.329300 2.133417 36 O -0.321979 1.647791 37 O -0.302650 1.509787 38 O -0.301911 1.546136 39 O -0.260846 1.627217 40 O -0.259800 2.131560 41 O -0.236976 1.768093 42 V 0.011852 1.423261 43 V 0.077372 0.945498 44 V 0.096117 1.103547 45 V 0.109602 1.075668 46 V 0.122842 1.953166 47 V 0.130583 1.238125 48 V 0.138353 1.343397 49 V 0.141278 1.024578 50 V 0.154846 1.156895 51 V 0.171048 1.260817 52 V 0.171057 1.664415 53 V 0.171814 1.353813 54 V 0.198150 2.058639 55 V 0.200772 1.223640 56 V 0.209995 1.419197 57 V 0.212915 1.702135 58 V 0.224614 1.704077 59 V 0.225748 1.204354 60 V 0.241498 1.600157 61 V 0.243817 1.646008 62 V 0.253035 1.649020 63 V 0.279786 1.702732 64 V 0.314190 2.573213 65 V 0.344475 1.867237 66 V 0.395241 2.122974 67 V 0.422553 2.116091 68 V 0.486205 1.664500 69 V 0.499910 1.951734 70 V 0.514804 1.786837 71 V 0.531336 1.877653 72 V 0.547975 2.567016 73 V 0.556616 2.002398 74 V 0.562629 2.260857 75 V 0.592800 2.311521 76 V 0.598851 2.406280 77 V 0.604376 2.359414 78 V 0.622746 2.207008 79 V 0.639548 2.525959 80 V 0.640665 2.277256 81 V 0.661563 2.342210 82 V 0.676357 2.523329 83 V 0.678801 2.649819 84 V 0.710296 2.396038 85 V 0.712896 2.252063 86 V 0.768081 2.262288 87 V 0.791141 2.058118 88 V 0.805275 2.667889 89 V 0.809689 2.236383 90 V 0.828965 2.501506 91 V 0.830125 2.669763 92 V 0.839634 2.729390 93 V 0.844214 2.728770 94 V 0.852813 2.492018 95 V 0.859820 2.571814 96 V 0.865663 2.696749 97 V 0.879977 2.625991 98 V 0.897998 2.562619 99 V 0.913382 2.659208 100 V 0.913663 2.391337 101 V 0.933463 2.693805 102 V 0.937361 2.782951 103 V 0.942145 2.781164 104 V 0.961595 2.412920 105 V 1.030941 2.556492 106 V 1.036592 2.761549 107 V 1.074069 2.327775 108 V 1.103343 2.817716 109 V 1.113264 3.133876 110 V 1.161653 2.395675 111 V 1.173764 2.571374 112 V 1.204007 2.572329 113 V 1.222004 2.318163 114 V 1.259494 2.509653 115 V 1.305550 2.580335 116 V 1.331902 2.540222 117 V 1.377164 2.968601 118 V 1.393654 2.869594 119 V 1.490059 2.675608 120 V 1.494374 2.633120 121 V 1.537479 2.718284 122 V 1.581897 2.733958 123 V 1.589783 2.703068 124 V 1.635933 2.843394 125 V 1.640372 2.938017 126 V 1.677454 2.900973 127 V 1.698043 2.990582 128 V 1.718200 3.021716 129 V 1.731153 2.966019 130 V 1.761473 3.076411 131 V 1.776038 3.023736 132 V 1.792734 3.070008 133 V 1.823194 3.322706 134 V 1.826966 3.009197 135 V 1.865746 3.322087 136 V 1.897124 3.230223 137 V 1.923865 3.306244 138 V 1.932147 3.385005 139 V 1.966032 3.816246 140 V 1.990792 3.473846 141 V 2.008863 3.688962 142 V 2.025281 3.448361 143 V 2.048435 3.456751 144 V 2.050551 3.710947 145 V 2.072361 3.502675 146 V 2.101204 3.516649 147 V 2.118190 3.563463 148 V 2.124810 3.541850 149 V 2.188080 3.443955 150 V 2.198457 3.722431 151 V 2.202653 3.985424 152 V 2.235987 3.746478 153 V 2.251426 3.643216 154 V 2.306338 3.762598 155 V 2.350702 3.727605 156 V 2.371645 3.810976 157 V 2.384934 3.778164 158 V 2.406220 3.737868 159 V 2.428254 3.970146 160 V 2.437481 3.881938 161 V 2.447160 3.883143 162 V 2.473014 3.927339 163 V 2.534459 3.958711 164 V 2.574801 4.025745 165 V 2.608458 4.255044 166 V 2.661703 4.188019 167 V 2.666856 4.142287 168 V 2.697105 4.224150 169 V 2.697372 4.170079 170 V 2.731077 4.241940 171 V 2.774342 4.458741 172 V 2.786114 4.314359 173 V 2.823474 4.367711 174 V 2.871926 4.586064 175 V 2.895120 4.661410 176 V 2.913198 4.623982 177 V 2.998274 4.599304 178 V 3.151873 5.081273 179 V 3.997040 10.764587 180 V 4.170992 10.159056 181 V 4.184423 10.552546 182 V 4.264330 10.281970 183 V 4.281404 10.292642 184 V 4.416632 10.680951 185 V 4.428250 10.552790 186 V 4.557055 10.556928 187 V 4.564977 10.641375 188 V 4.709435 11.103013 189 V 5.028357 12.111312 Total kinetic energy from orbitals= 4.958005819306D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 132.361 0.000 145.418 -9.795 0.002 115.209 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 0.004520360 -0.001281149 0.002625935 2 6 0.004520389 0.001288112 0.002624273 3 6 -0.002634020 -0.001826724 -0.004882618 4 6 0.003259499 -0.007543294 0.007647646 5 6 0.003256239 0.007558125 0.007635529 6 6 -0.002633735 0.001817743 -0.004885295 7 1 -0.006906343 -0.000400055 -0.003635109 8 1 -0.006906984 0.000390536 -0.003636260 9 1 0.000233213 0.008646394 -0.001015555 10 1 0.004057558 0.000767597 -0.004199672 11 1 0.004057925 -0.000773126 -0.004198498 12 1 0.000236942 -0.008648227 -0.001000559 13 6 -0.018387202 -0.000021849 -0.023797030 14 6 0.012754918 0.007503560 0.002942320 15 6 0.012757695 -0.007493065 0.002954469 16 1 0.007570733 0.000001895 -0.000306643 17 1 -0.006911701 -0.006264954 0.006155639 18 1 -0.006914125 0.006272236 0.006146229 19 1 -0.001919077 0.000007408 0.009622927 20 1 -0.005226018 0.001207812 -0.003021330 21 1 -0.005225656 -0.001215976 -0.003019783 22 8 0.003222307 -0.013225310 0.004631837 23 8 0.003217084 0.013232312 0.004611548 ------------------------------------------------------------------- Cartesian Forces: Max 0.023797030 RMS 0.006565063 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013282422 RMS 0.003055969 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00338 0.00348 0.00372 0.01059 0.01360 Eigenvalues --- 0.01993 0.02275 0.02419 0.02608 0.03420 Eigenvalues --- 0.03530 0.03997 0.04071 0.04328 0.04419 Eigenvalues --- 0.04503 0.04834 0.05657 0.06206 0.06697 Eigenvalues --- 0.06974 0.06986 0.08000 0.08025 0.08259 Eigenvalues --- 0.08832 0.08842 0.09616 0.10038 0.10146 Eigenvalues --- 0.10346 0.10872 0.11139 0.11296 0.12328 Eigenvalues --- 0.16946 0.17582 0.19516 0.19645 0.22009 Eigenvalues --- 0.22613 0.24143 0.24782 0.25193 0.25424 Eigenvalues --- 0.26594 0.27731 0.28737 0.29793 0.31286 Eigenvalues --- 0.31430 0.31453 0.31577 0.31669 0.31827 Eigenvalues --- 0.32234 0.32324 0.32631 0.33975 0.37167 Eigenvalues --- 0.37801 0.37884 0.52365 RFO step: Lambda=-8.78513588D-03 EMin= 3.37618471D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02113389 RMS(Int)= 0.00063256 Iteration 2 RMS(Cart)= 0.00054874 RMS(Int)= 0.00029278 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00029278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53609 -0.00450 0.00000 -0.00550 -0.00557 2.53051 R2 2.86816 0.00118 0.00000 -0.00583 -0.00587 2.86229 R3 2.03746 0.00606 0.00000 0.01569 0.01569 2.05315 R4 2.86815 0.00118 0.00000 -0.00583 -0.00587 2.86229 R5 2.03746 0.00606 0.00000 0.01569 0.01569 2.05315 R6 2.93039 -0.00017 0.00000 0.00601 0.00594 2.93633 R7 2.09218 -0.00864 0.00000 -0.02520 -0.02520 2.06698 R8 2.93619 -0.00192 0.00000 -0.00500 -0.00490 2.93129 R9 2.91801 0.00362 0.00000 0.01891 0.01870 2.93671 R10 2.08551 -0.00562 0.00000 -0.01708 -0.01708 2.06843 R11 2.08773 -0.00607 0.00000 -0.01893 -0.01893 2.06880 R12 2.93039 -0.00016 0.00000 0.00601 0.00594 2.93633 R13 2.08551 -0.00562 0.00000 -0.01708 -0.01708 2.06843 R14 2.08773 -0.00607 0.00000 -0.01893 -0.01893 2.06880 R15 2.09218 -0.00864 0.00000 -0.02520 -0.02520 2.06698 R16 2.93619 -0.00192 0.00000 -0.00500 -0.00490 2.93129 R17 2.07819 -0.00162 0.00000 0.00443 0.00443 2.08261 R18 2.07888 -0.00442 0.00000 -0.00619 -0.00619 2.07270 R19 2.71916 -0.01328 0.00000 -0.05244 -0.05216 2.66700 R20 2.71915 -0.01328 0.00000 -0.05243 -0.05215 2.66700 R21 2.94319 -0.00465 0.00000 -0.00713 -0.00719 2.93599 R22 2.09159 -0.00850 0.00000 -0.02410 -0.02410 2.06750 R23 2.72837 -0.00485 0.00000 -0.02830 -0.02839 2.69998 R24 2.09159 -0.00850 0.00000 -0.02410 -0.02410 2.06749 R25 2.72836 -0.00485 0.00000 -0.02829 -0.02838 2.69998 A1 1.99981 -0.00018 0.00000 -0.00245 -0.00253 1.99728 A2 2.20322 -0.00492 0.00000 -0.03818 -0.03814 2.16508 A3 2.08004 0.00511 0.00000 0.04067 0.04071 2.12075 A4 1.99981 -0.00018 0.00000 -0.00245 -0.00253 1.99728 A5 2.20322 -0.00492 0.00000 -0.03818 -0.03814 2.16508 A6 2.08004 0.00511 0.00000 0.04067 0.04071 2.12075 A7 1.87398 0.00149 0.00000 0.01112 0.01119 1.88517 A8 1.97472 -0.00101 0.00000 -0.00820 -0.00818 1.96654 A9 1.84533 0.00091 0.00000 0.01102 0.01102 1.85635 A10 1.93128 -0.00012 0.00000 0.00300 0.00287 1.93415 A11 1.90739 -0.00101 0.00000 -0.00864 -0.00863 1.89876 A12 1.92793 -0.00021 0.00000 -0.00782 -0.00783 1.92010 A13 1.91982 -0.00144 0.00000 -0.00838 -0.00840 1.91142 A14 1.91160 -0.00082 0.00000 -0.00850 -0.00848 1.90312 A15 1.90692 0.00013 0.00000 -0.00322 -0.00318 1.90374 A16 1.92925 0.00113 0.00000 0.00626 0.00625 1.93550 A17 1.93618 0.00125 0.00000 0.00787 0.00776 1.94394 A18 1.85902 -0.00023 0.00000 0.00616 0.00608 1.86511 A19 1.91981 -0.00144 0.00000 -0.00838 -0.00839 1.91142 A20 1.92925 0.00113 0.00000 0.00625 0.00625 1.93550 A21 1.93618 0.00125 0.00000 0.00787 0.00776 1.94394 A22 1.91161 -0.00082 0.00000 -0.00850 -0.00849 1.90312 A23 1.90692 0.00013 0.00000 -0.00322 -0.00318 1.90374 A24 1.85902 -0.00023 0.00000 0.00616 0.00609 1.86511 A25 1.87398 0.00149 0.00000 0.01112 0.01119 1.88516 A26 1.97472 -0.00101 0.00000 -0.00820 -0.00818 1.96654 A27 1.84535 0.00091 0.00000 0.01102 0.01101 1.85636 A28 1.93128 -0.00012 0.00000 0.00300 0.00287 1.93415 A29 1.90738 -0.00101 0.00000 -0.00864 -0.00862 1.89875 A30 1.92793 -0.00021 0.00000 -0.00782 -0.00783 1.92010 A31 2.01657 -0.00803 0.00000 -0.10140 -0.10126 1.91531 A32 1.91205 0.00106 0.00000 0.01636 0.01594 1.92799 A33 1.91205 0.00106 0.00000 0.01636 0.01594 1.92800 A34 1.87355 0.00155 0.00000 0.02855 0.02756 1.90112 A35 1.87355 0.00155 0.00000 0.02855 0.02757 1.90111 A36 1.87033 0.00363 0.00000 0.01973 0.01943 1.88976 A37 1.91454 0.00027 0.00000 -0.00228 -0.00238 1.91216 A38 1.95089 -0.00289 0.00000 -0.03492 -0.03623 1.91466 A39 1.95098 0.00334 0.00000 0.03163 0.03166 1.98264 A40 1.99169 -0.00099 0.00000 -0.02936 -0.03028 1.96141 A41 1.83652 -0.00158 0.00000 -0.00580 -0.00600 1.83053 A42 1.81441 0.00223 0.00000 0.04692 0.04748 1.86189 A43 1.91454 0.00027 0.00000 -0.00228 -0.00238 1.91216 A44 1.95088 -0.00289 0.00000 -0.03492 -0.03623 1.91465 A45 1.95099 0.00334 0.00000 0.03163 0.03166 1.98265 A46 1.99169 -0.00099 0.00000 -0.02936 -0.03028 1.96141 A47 1.83652 -0.00158 0.00000 -0.00580 -0.00600 1.83053 A48 1.81440 0.00223 0.00000 0.04693 0.04749 1.86189 A49 1.91077 -0.00024 0.00000 -0.00443 -0.00411 1.90667 A50 1.91077 -0.00024 0.00000 -0.00443 -0.00411 1.90666 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.12522 0.00084 0.00000 0.00318 0.00302 3.12824 D3 -3.12523 -0.00084 0.00000 -0.00317 -0.00301 -3.12824 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00377 -0.00086 0.00000 -0.00413 -0.00418 -1.00795 D6 -3.13983 -0.00112 0.00000 -0.01049 -0.01039 3.13297 D7 1.03112 -0.00087 0.00000 -0.00340 -0.00323 1.02789 D8 2.12269 -0.00019 0.00000 -0.00196 -0.00203 2.12066 D9 -0.01337 -0.00044 0.00000 -0.00832 -0.00824 -0.02161 D10 -2.12560 -0.00020 0.00000 -0.00123 -0.00108 -2.12668 D11 1.00378 0.00086 0.00000 0.00413 0.00417 1.00796 D12 3.13984 0.00112 0.00000 0.01049 0.01039 -3.13296 D13 -1.03112 0.00087 0.00000 0.00340 0.00323 -1.02789 D14 -2.12269 0.00019 0.00000 0.00196 0.00203 -2.12066 D15 0.01336 0.00044 0.00000 0.00833 0.00824 0.02161 D16 2.12559 0.00020 0.00000 0.00123 0.00109 2.12667 D17 -0.95493 -0.00015 0.00000 -0.00099 -0.00111 -0.95604 D18 1.16880 -0.00019 0.00000 -0.00409 -0.00409 1.16471 D19 -3.08423 -0.00087 0.00000 -0.00332 -0.00335 -3.08757 D20 -3.11772 0.00019 0.00000 -0.00010 -0.00026 -3.11798 D21 -0.99400 0.00015 0.00000 -0.00320 -0.00323 -0.99723 D22 1.03617 -0.00053 0.00000 -0.00243 -0.00249 1.03368 D23 1.03876 0.00119 0.00000 0.01344 0.01331 1.05208 D24 -3.12070 0.00115 0.00000 0.01034 0.01034 -3.11036 D25 -1.09053 0.00048 0.00000 0.01111 0.01108 -1.07945 D26 0.97665 -0.00051 0.00000 -0.00258 -0.00243 0.97422 D27 -1.25062 0.00278 0.00000 0.06443 0.06398 -1.18664 D28 3.00686 -0.00029 0.00000 0.00774 0.00784 3.01471 D29 -1.03550 -0.00223 0.00000 -0.01711 -0.01701 -1.05251 D30 3.02042 0.00106 0.00000 0.04989 0.04940 3.06982 D31 0.99472 -0.00202 0.00000 -0.00679 -0.00674 0.98798 D32 3.11896 -0.00129 0.00000 -0.01012 -0.01001 3.10895 D33 0.89170 0.00201 0.00000 0.05688 0.05639 0.94809 D34 -1.13400 -0.00107 0.00000 0.00020 0.00026 -1.13375 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D36 2.11316 -0.00123 0.00000 -0.01206 -0.01205 2.10111 D37 -2.11184 -0.00002 0.00000 0.00446 0.00454 -2.10730 D38 -2.11319 0.00123 0.00000 0.01207 0.01205 -2.10113 D39 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D40 2.05817 0.00121 0.00000 0.01652 0.01659 2.07476 D41 2.11181 0.00002 0.00000 -0.00446 -0.00453 2.10728 D42 -2.05820 -0.00121 0.00000 -0.01652 -0.01659 -2.07478 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D44 0.95495 0.00015 0.00000 0.00099 0.00111 0.95606 D45 3.11774 -0.00019 0.00000 0.00010 0.00025 3.11799 D46 -1.03875 -0.00119 0.00000 -0.01344 -0.01332 -1.05207 D47 -1.16878 0.00019 0.00000 0.00409 0.00409 -1.16469 D48 0.99401 -0.00015 0.00000 0.00320 0.00323 0.99724 D49 3.12071 -0.00115 0.00000 -0.01034 -0.01034 3.11037 D50 3.08424 0.00087 0.00000 0.00332 0.00334 3.08758 D51 -1.03615 0.00053 0.00000 0.00243 0.00248 -1.03367 D52 1.09054 -0.00048 0.00000 -0.01111 -0.01108 1.07946 D53 -0.97658 0.00051 0.00000 0.00255 0.00241 -0.97418 D54 1.25068 -0.00278 0.00000 -0.06445 -0.06400 1.18669 D55 -3.00680 0.00029 0.00000 -0.00776 -0.00786 -3.01466 D56 1.03557 0.00223 0.00000 0.01709 0.01699 1.05256 D57 -3.02035 -0.00106 0.00000 -0.04991 -0.04942 -3.06977 D58 -0.99465 0.00201 0.00000 0.00677 0.00672 -0.98793 D59 -3.11890 0.00129 0.00000 0.01010 0.00999 -3.10891 D60 -0.89164 -0.00201 0.00000 -0.05690 -0.05641 -0.94805 D61 1.13407 0.00107 0.00000 -0.00022 -0.00028 1.13379 D62 -1.75113 -0.00345 0.00000 -0.03564 -0.03594 -1.78708 D63 2.32986 0.00481 0.00000 0.06072 0.06136 2.39121 D64 0.32190 0.00048 0.00000 0.00419 0.00432 0.32622 D65 1.75109 0.00345 0.00000 0.03565 0.03595 1.78705 D66 -2.32990 -0.00481 0.00000 -0.06071 -0.06135 -2.39125 D67 -0.32193 -0.00048 0.00000 -0.00418 -0.00431 -0.32625 D68 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D69 2.20425 -0.00443 0.00000 -0.07137 -0.07111 2.13314 D70 -2.10129 -0.00320 0.00000 -0.03293 -0.03283 -2.13412 D71 -2.20435 0.00443 0.00000 0.07139 0.07114 -2.13321 D72 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D73 1.97759 0.00123 0.00000 0.03844 0.03829 2.01589 D74 2.10119 0.00320 0.00000 0.03296 0.03286 2.13405 D75 -1.97770 -0.00123 0.00000 -0.03842 -0.03827 -2.01597 D76 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00004 D77 1.88117 0.00143 0.00000 0.01104 0.01092 1.89209 D78 -0.19587 0.00028 0.00000 0.00046 0.00040 -0.19547 D79 -2.29485 0.00109 0.00000 0.01459 0.01547 -2.27938 D80 -1.88108 -0.00143 0.00000 -0.01107 -0.01095 -1.89203 D81 0.19596 -0.00028 0.00000 -0.00049 -0.00042 0.19554 D82 2.29494 -0.00109 0.00000 -0.01462 -0.01550 2.27945 Item Value Threshold Converged? Maximum Force 0.013282 0.000450 NO RMS Force 0.003056 0.000300 NO Maximum Displacement 0.103792 0.001800 NO RMS Displacement 0.021280 0.001200 NO Predicted change in Energy=-4.797368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345595 -0.496682 -0.005018 2 6 0 -0.345313 -1.835772 -0.003888 3 6 0 0.868177 -2.461533 0.651898 4 6 0 0.946116 -1.941187 2.113945 5 6 0 0.945775 -0.387150 2.112639 6 6 0 0.867625 0.130700 0.649718 7 1 0 -1.143445 0.111130 -0.422670 8 1 0 -1.142905 -2.444626 -0.420514 9 1 0 0.842980 -3.554806 0.629187 10 1 0 0.092907 -2.331306 2.677783 11 1 0 0.092387 0.003542 2.675810 12 1 0 0.841959 1.223923 0.625164 13 6 0 3.948557 -1.164476 1.033381 14 6 0 2.103195 -0.388980 -0.130943 15 6 0 2.103512 -1.942640 -0.129658 16 1 0 3.813790 -1.163622 2.127180 17 1 0 2.101697 0.026758 -1.142947 18 1 0 2.102145 -2.360052 -1.140973 19 1 0 5.018481 -1.164443 0.791961 20 1 0 1.848931 -2.339679 2.587898 21 1 0 1.848411 0.012533 2.585930 22 8 0 3.350236 -0.021295 0.461575 23 8 0 3.350728 -2.308833 0.463415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339091 0.000000 3 C 2.401129 1.514658 0.000000 4 C 2.871431 2.482764 1.553839 0.000000 5 C 2.482762 2.871429 2.538278 1.554038 0.000000 6 C 1.514658 2.401131 2.592235 2.538275 1.553839 7 H 1.086478 2.145419 3.438011 3.874621 3.322788 8 H 2.145420 1.086478 2.279212 3.322791 3.874618 9 H 3.341714 2.183552 1.093799 2.195202 3.499321 10 H 3.279566 2.762055 2.173066 1.094565 2.196934 11 H 2.762045 3.279549 3.282479 2.196934 1.094565 12 H 2.183551 3.341714 3.685646 3.499320 2.195203 13 C 4.468105 4.468096 3.364019 3.284136 3.284164 14 C 2.454390 2.846847 2.536451 2.964405 2.524537 15 C 2.846833 2.454380 1.551171 2.524544 2.964423 16 H 4.721394 4.721373 3.540856 2.971251 2.971300 17 H 2.749202 3.279380 3.306756 3.976873 3.479413 18 H 3.279325 2.749160 2.178844 3.479417 3.976874 19 H 5.463917 5.463913 4.350526 4.351451 4.351472 20 H 3.864686 3.433071 2.173666 1.094761 2.203164 21 H 3.433070 3.864688 3.289733 2.203164 1.094761 22 O 3.755379 4.143195 3.485914 3.492292 2.939607 23 O 4.143202 3.755379 2.494373 2.939654 3.492363 6 7 8 9 10 6 C 0.000000 7 H 2.279211 0.000000 8 H 3.438013 2.555757 0.000000 9 H 3.685646 4.300161 2.505616 0.000000 10 H 3.282486 4.136046 3.337592 2.501261 0.000000 11 H 2.173066 3.337580 4.136024 4.172996 2.334849 12 H 1.093799 2.505612 4.300160 4.778731 4.173006 13 C 3.364049 5.447545 5.447530 3.939754 4.351045 14 C 1.551171 3.297861 3.853141 3.491188 3.962680 15 C 2.536451 3.853124 3.297850 2.182629 3.474957 16 H 3.540911 5.718471 5.718438 4.097250 3.938480 17 H 2.178849 3.325186 4.142112 4.189562 4.918708 18 H 3.306729 4.142047 3.325141 2.479194 4.315178 19 H 4.350544 6.408725 6.408716 4.814056 5.401775 20 H 3.289723 4.901459 4.244130 2.514959 1.758343 21 H 2.173666 4.244125 4.901460 4.191139 2.929815 22 O 2.494365 4.581768 5.180630 4.335911 4.567048 23 O 3.485948 5.180633 4.581758 2.805125 3.939204 11 12 13 14 15 11 H 0.000000 12 H 2.501267 0.000000 13 C 4.351079 3.939803 0.000000 14 C 3.474951 2.182629 2.315687 0.000000 15 C 3.962689 3.491188 2.315683 1.553660 0.000000 16 H 3.938541 4.097340 1.102070 2.936890 2.936875 17 H 4.315179 2.479186 3.092950 1.094072 2.214788 18 H 4.918693 4.189533 3.092968 2.214787 1.094071 19 H 5.401803 4.814089 1.096823 3.154678 3.154681 20 H 2.929822 4.191131 2.864621 3.355886 2.758181 21 H 1.758345 2.514958 2.864677 2.758175 3.355920 22 O 3.939166 2.805135 1.411316 1.428769 2.365469 23 O 4.567116 4.335948 1.411316 2.365467 1.428768 16 17 18 19 20 16 H 0.000000 17 H 3.878401 0.000000 18 H 3.878401 2.386811 0.000000 19 H 1.798358 3.697359 3.697395 0.000000 20 H 2.335817 4.425282 3.737514 3.827874 0.000000 21 H 2.335917 3.737497 4.425307 3.827916 2.352213 22 O 2.072205 2.033630 3.097688 2.049142 3.485695 23 O 2.072208 3.097655 2.033628 2.049139 2.601878 21 22 23 21 H 0.000000 22 O 2.601828 0.000000 23 O 3.485795 2.287538 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 2.020161 -0.669498 -0.665662 2 6 0 2.020147 0.669593 -0.665601 3 6 0 0.796971 1.296121 -0.028819 4 6 0 0.696726 0.776958 1.432289 5 6 0 0.696755 -0.777080 1.432224 6 6 0 0.797003 -1.296113 -0.028929 7 1 0 2.824132 -1.277804 -1.070666 8 1 0 2.824105 1.277953 -1.070551 9 1 0 0.822743 2.389371 -0.052014 10 1 0 1.541357 1.167356 2.008710 11 1 0 1.541408 -1.167493 2.008602 12 1 0 0.822806 -2.389360 -0.052221 13 6 0 -2.289124 -0.000011 0.306869 14 6 0 -0.426457 -0.776807 -0.828678 15 6 0 -0.426463 0.776853 -0.828634 16 1 0 -2.170984 -0.000019 1.402588 17 1 0 -0.409678 -1.193354 -1.840212 18 1 0 -0.409648 1.193457 -1.840142 19 1 0 -3.355258 -0.000021 0.049227 20 1 0 -0.213098 1.176010 1.892159 21 1 0 -0.213050 -1.176203 1.892069 22 8 0 -1.682431 -1.143768 -0.254875 23 8 0 -1.682463 1.143770 -0.254862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0130050 1.1827629 1.0834832 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 677.1318494597 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.19D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_exo_B3LYP_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000240 0.000002 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584832746 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243037 0.000591682 -0.000041102 2 6 0.000243333 -0.000591474 -0.000039970 3 6 -0.000509046 0.000664689 -0.000351342 4 6 0.000007775 -0.000227841 0.000357976 5 6 0.000007648 0.000228311 0.000357524 6 6 -0.000508607 -0.000665556 -0.000350044 7 1 -0.000399145 -0.000108529 -0.000150817 8 1 -0.000399203 0.000108073 -0.000151055 9 1 0.000178926 -0.000110114 0.000052299 10 1 -0.000083380 -0.000059885 -0.000157302 11 1 -0.000083386 0.000059601 -0.000157372 12 1 0.000178937 0.000110307 0.000052350 13 6 0.000122898 -0.000000706 -0.000659051 14 6 0.001064468 0.001112519 0.000764393 15 6 0.001065079 -0.001110736 0.000766287 16 1 0.000429487 0.000000317 0.000305892 17 1 -0.000902698 -0.000656762 -0.000374110 18 1 -0.000902470 0.000655624 -0.000375146 19 1 0.000237211 0.000000678 0.000734095 20 1 0.000062327 -0.000060485 -0.000120331 21 1 0.000062368 0.000060237 -0.000120500 22 8 -0.000057812 0.000742750 -0.000172376 23 8 -0.000057745 -0.000742700 -0.000170297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112519 RMS 0.000459981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716541 RMS 0.000196769 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.68D-03 DEPred=-4.80D-03 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1078D-01 Trust test= 9.76D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00348 0.00372 0.01058 0.01359 Eigenvalues --- 0.01993 0.02274 0.02419 0.02617 0.03418 Eigenvalues --- 0.03529 0.03998 0.04071 0.04328 0.04425 Eigenvalues --- 0.04503 0.04834 0.05664 0.06203 0.06692 Eigenvalues --- 0.06974 0.06987 0.08000 0.08137 0.08266 Eigenvalues --- 0.08830 0.08860 0.09616 0.10036 0.10143 Eigenvalues --- 0.10343 0.10868 0.11069 0.11295 0.12324 Eigenvalues --- 0.16938 0.17586 0.19515 0.19643 0.22008 Eigenvalues --- 0.22616 0.24140 0.24778 0.25190 0.25427 Eigenvalues --- 0.26588 0.28010 0.28732 0.29765 0.31285 Eigenvalues --- 0.31430 0.31453 0.31622 0.31668 0.31828 Eigenvalues --- 0.32229 0.32324 0.32690 0.34063 0.37516 Eigenvalues --- 0.37718 0.37884 0.52382 RFO step: Lambda=-7.15188849D-05 EMin= 3.37593194D-03 Quartic linear search produced a step of 0.05327. Iteration 1 RMS(Cart)= 0.00370863 RMS(Int)= 0.00003396 Iteration 2 RMS(Cart)= 0.00002450 RMS(Int)= 0.00002333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53051 0.00009 -0.00030 0.00112 0.00082 2.53133 R2 2.86229 0.00005 -0.00031 -0.00005 -0.00037 2.86192 R3 2.05315 0.00029 0.00084 -0.00006 0.00077 2.05392 R4 2.86229 0.00005 -0.00031 -0.00005 -0.00037 2.86192 R5 2.05315 0.00029 0.00084 -0.00006 0.00077 2.05392 R6 2.93633 0.00009 0.00032 0.00019 0.00050 2.93683 R7 2.06698 0.00010 -0.00134 0.00190 0.00056 2.06754 R8 2.93129 0.00012 -0.00026 0.00038 0.00012 2.93141 R9 2.93671 0.00040 0.00100 -0.00024 0.00074 2.93744 R10 2.06843 0.00001 -0.00091 0.00087 -0.00004 2.06839 R11 2.06880 0.00002 -0.00101 0.00118 0.00017 2.06897 R12 2.93633 0.00009 0.00032 0.00019 0.00050 2.93683 R13 2.06843 0.00001 -0.00091 0.00087 -0.00004 2.06839 R14 2.06880 0.00002 -0.00101 0.00118 0.00017 2.06897 R15 2.06698 0.00010 -0.00134 0.00190 0.00056 2.06754 R16 2.93129 0.00012 -0.00026 0.00038 0.00012 2.93141 R17 2.08261 0.00025 0.00024 0.00050 0.00074 2.08335 R18 2.07270 0.00007 -0.00033 0.00026 -0.00007 2.07263 R19 2.66700 0.00072 -0.00278 0.00576 0.00300 2.67000 R20 2.66700 0.00072 -0.00278 0.00576 0.00300 2.67000 R21 2.93599 0.00040 -0.00038 0.00251 0.00213 2.93812 R22 2.06750 0.00010 -0.00128 0.00184 0.00056 2.06805 R23 2.69998 0.00034 -0.00151 -0.00037 -0.00188 2.69810 R24 2.06749 0.00010 -0.00128 0.00184 0.00056 2.06805 R25 2.69998 0.00034 -0.00151 -0.00036 -0.00188 2.69810 A1 1.99728 -0.00001 -0.00013 -0.00030 -0.00044 1.99684 A2 2.16508 -0.00033 -0.00203 -0.00076 -0.00279 2.16229 A3 2.12075 0.00034 0.00217 0.00104 0.00321 2.12396 A4 1.99728 -0.00001 -0.00013 -0.00030 -0.00044 1.99684 A5 2.16508 -0.00033 -0.00203 -0.00076 -0.00279 2.16229 A6 2.12075 0.00034 0.00217 0.00104 0.00321 2.12396 A7 1.88517 0.00005 0.00060 0.00032 0.00092 1.88609 A8 1.96654 -0.00007 -0.00044 0.00163 0.00120 1.96773 A9 1.85635 0.00011 0.00059 -0.00078 -0.00019 1.85616 A10 1.93415 0.00002 0.00015 -0.00153 -0.00139 1.93276 A11 1.89876 0.00001 -0.00046 0.00153 0.00107 1.89983 A12 1.92010 -0.00011 -0.00042 -0.00108 -0.00150 1.91860 A13 1.91142 -0.00007 -0.00045 -0.00007 -0.00052 1.91090 A14 1.90312 -0.00008 -0.00045 -0.00051 -0.00096 1.90216 A15 1.90374 -0.00005 -0.00017 -0.00104 -0.00120 1.90253 A16 1.93550 0.00006 0.00033 0.00043 0.00076 1.93626 A17 1.94394 0.00010 0.00041 0.00019 0.00060 1.94454 A18 1.86511 0.00004 0.00032 0.00098 0.00130 1.86641 A19 1.91142 -0.00007 -0.00045 -0.00007 -0.00052 1.91090 A20 1.93550 0.00006 0.00033 0.00043 0.00076 1.93626 A21 1.94394 0.00010 0.00041 0.00019 0.00060 1.94454 A22 1.90312 -0.00008 -0.00045 -0.00051 -0.00096 1.90216 A23 1.90374 -0.00005 -0.00017 -0.00104 -0.00120 1.90253 A24 1.86511 0.00004 0.00032 0.00098 0.00130 1.86641 A25 1.88516 0.00005 0.00060 0.00033 0.00093 1.88609 A26 1.96654 -0.00007 -0.00044 0.00163 0.00120 1.96773 A27 1.85636 0.00011 0.00059 -0.00079 -0.00020 1.85616 A28 1.93415 0.00002 0.00015 -0.00154 -0.00139 1.93276 A29 1.89875 0.00001 -0.00046 0.00154 0.00108 1.89983 A30 1.92010 -0.00011 -0.00042 -0.00108 -0.00150 1.91859 A31 1.91531 -0.00061 -0.00539 -0.00004 -0.00542 1.90989 A32 1.92799 0.00009 0.00085 -0.00035 0.00049 1.92848 A33 1.92800 0.00009 0.00085 -0.00035 0.00048 1.92848 A34 1.90112 0.00026 0.00147 0.00072 0.00214 1.90325 A35 1.90111 0.00026 0.00147 0.00073 0.00214 1.90325 A36 1.88976 -0.00008 0.00103 -0.00070 0.00031 1.89007 A37 1.91216 -0.00007 -0.00013 -0.00059 -0.00073 1.91143 A38 1.91466 -0.00020 -0.00193 -0.00281 -0.00487 1.90979 A39 1.98264 0.00020 0.00169 0.00381 0.00549 1.98813 A40 1.96141 -0.00026 -0.00161 -0.00689 -0.00857 1.95284 A41 1.83053 0.00009 -0.00032 0.00114 0.00080 1.83133 A42 1.86189 0.00026 0.00253 0.00549 0.00807 1.86996 A43 1.91216 -0.00007 -0.00013 -0.00059 -0.00073 1.91143 A44 1.91465 -0.00020 -0.00193 -0.00280 -0.00486 1.90979 A45 1.98265 0.00020 0.00169 0.00380 0.00548 1.98813 A46 1.96141 -0.00026 -0.00161 -0.00688 -0.00857 1.95284 A47 1.83053 0.00009 -0.00032 0.00114 0.00080 1.83133 A48 1.86189 0.00026 0.00253 0.00549 0.00807 1.86996 A49 1.90667 -0.00005 -0.00022 -0.00246 -0.00267 1.90400 A50 1.90666 -0.00005 -0.00022 -0.00246 -0.00267 1.90400 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.12824 0.00001 0.00016 -0.00192 -0.00177 3.12647 D3 -3.12824 -0.00001 -0.00016 0.00193 0.00177 -3.12647 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00795 -0.00006 -0.00022 -0.00006 -0.00028 -1.00823 D6 3.13297 -0.00008 -0.00055 0.00059 0.00004 3.13301 D7 1.02789 0.00002 -0.00017 0.00149 0.00133 1.02922 D8 2.12066 -0.00006 -0.00011 -0.00194 -0.00206 2.11861 D9 -0.02161 -0.00007 -0.00044 -0.00129 -0.00173 -0.02334 D10 -2.12668 0.00003 -0.00006 -0.00040 -0.00045 -2.12713 D11 1.00796 0.00006 0.00022 0.00005 0.00028 1.00823 D12 -3.13296 0.00008 0.00055 -0.00060 -0.00005 -3.13301 D13 -1.02789 -0.00002 0.00017 -0.00148 -0.00133 -1.02922 D14 -2.12066 0.00006 0.00011 0.00194 0.00206 -2.11861 D15 0.02161 0.00007 0.00044 0.00130 0.00173 0.02334 D16 2.12667 -0.00003 0.00006 0.00041 0.00045 2.12713 D17 -0.95604 -0.00003 -0.00006 -0.00021 -0.00028 -0.95632 D18 1.16471 -0.00005 -0.00022 -0.00005 -0.00027 1.16443 D19 -3.08757 -0.00007 -0.00018 0.00026 0.00008 -3.08750 D20 -3.11798 0.00001 -0.00001 -0.00148 -0.00150 -3.11948 D21 -0.99723 -0.00001 -0.00017 -0.00132 -0.00149 -0.99872 D22 1.03368 -0.00003 -0.00013 -0.00101 -0.00114 1.03254 D23 1.05208 0.00013 0.00071 -0.00017 0.00054 1.05262 D24 -3.11036 0.00011 0.00055 -0.00001 0.00054 -3.10981 D25 -1.07945 0.00008 0.00059 0.00030 0.00089 -1.07856 D26 0.97422 -0.00001 -0.00013 0.00119 0.00108 0.97529 D27 -1.18664 0.00050 0.00341 0.01210 0.01547 -1.17117 D28 3.01471 0.00018 0.00042 0.00458 0.00501 3.01972 D29 -1.05251 -0.00013 -0.00091 0.00047 -0.00043 -1.05295 D30 3.06982 0.00038 0.00263 0.01137 0.01396 3.08378 D31 0.98798 0.00006 -0.00036 0.00386 0.00350 0.99148 D32 3.10895 -0.00009 -0.00053 0.00206 0.00154 3.11049 D33 0.94809 0.00042 0.00300 0.01296 0.01593 0.96402 D34 -1.13375 0.00010 0.00001 0.00545 0.00547 -1.12828 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 2.10111 -0.00011 -0.00064 -0.00040 -0.00104 2.10007 D37 -2.10730 0.00005 0.00024 0.00123 0.00148 -2.10582 D38 -2.10113 0.00011 0.00064 0.00042 0.00106 -2.10007 D39 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D40 2.07476 0.00016 0.00088 0.00164 0.00253 2.07729 D41 2.10728 -0.00005 -0.00024 -0.00122 -0.00146 2.10582 D42 -2.07478 -0.00016 -0.00088 -0.00163 -0.00251 -2.07730 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D44 0.95606 0.00003 0.00006 0.00020 0.00027 0.95632 D45 3.11799 -0.00001 0.00001 0.00147 0.00149 3.11948 D46 -1.05207 -0.00013 -0.00071 0.00016 -0.00054 -1.05262 D47 -1.16469 0.00005 0.00022 0.00004 0.00026 -1.16443 D48 0.99724 0.00001 0.00017 0.00131 0.00148 0.99872 D49 3.11037 -0.00011 -0.00055 0.00000 -0.00055 3.10982 D50 3.08758 0.00007 0.00018 -0.00027 -0.00009 3.08750 D51 -1.03367 0.00003 0.00013 0.00100 0.00114 -1.03253 D52 1.07946 -0.00008 -0.00059 -0.00031 -0.00090 1.07856 D53 -0.97418 0.00001 0.00013 -0.00123 -0.00112 -0.97529 D54 1.18669 -0.00050 -0.00341 -0.01214 -0.01552 1.17117 D55 -3.01466 -0.00018 -0.00042 -0.00463 -0.00505 -3.01971 D56 1.05256 0.00012 0.00090 -0.00051 0.00039 1.05295 D57 -3.06977 -0.00038 -0.00263 -0.01141 -0.01401 -3.08378 D58 -0.98793 -0.00006 0.00036 -0.00390 -0.00354 -0.99147 D59 -3.10891 0.00009 0.00053 -0.00210 -0.00157 -3.11048 D60 -0.94805 -0.00042 -0.00300 -0.01301 -0.01597 -0.96402 D61 1.13379 -0.00010 -0.00001 -0.00549 -0.00551 1.12828 D62 -1.78708 -0.00014 -0.00191 0.00984 0.00791 -1.77916 D63 2.39121 0.00039 0.00327 0.00964 0.01294 2.40416 D64 0.32622 -0.00003 0.00023 0.00875 0.00900 0.33522 D65 1.78705 0.00014 0.00192 -0.00981 -0.00788 1.77916 D66 -2.39125 -0.00039 -0.00327 -0.00961 -0.01291 -2.40416 D67 -0.32625 0.00003 -0.00023 -0.00873 -0.00897 -0.33522 D68 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D69 2.13314 -0.00049 -0.00379 -0.00865 -0.01241 2.12073 D70 -2.13412 -0.00025 -0.00175 -0.00484 -0.00658 -2.14070 D71 -2.13321 0.00049 0.00379 0.00872 0.01247 -2.12074 D72 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D73 2.01589 0.00023 0.00204 0.00385 0.00587 2.02175 D74 2.13405 0.00025 0.00175 0.00491 0.00664 2.14069 D75 -2.01597 -0.00023 -0.00204 -0.00377 -0.00579 -2.02176 D76 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D77 1.89209 0.00008 0.00058 -0.00317 -0.00259 1.88950 D78 -0.19547 0.00000 0.00002 -0.00530 -0.00529 -0.20076 D79 -2.27938 0.00013 0.00082 -0.00057 0.00032 -2.27906 D80 -1.89203 -0.00008 -0.00058 0.00312 0.00253 -1.88950 D81 0.19554 0.00000 -0.00002 0.00524 0.00522 0.20077 D82 2.27945 -0.00013 -0.00083 0.00051 -0.00039 2.27906 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.018154 0.001800 NO RMS Displacement 0.003712 0.001200 NO Predicted change in Energy=-5.028595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343478 -0.496460 -0.006261 2 6 0 -0.343199 -1.835984 -0.005139 3 6 0 0.868993 -2.461059 0.653247 4 6 0 0.944616 -1.941391 2.115938 5 6 0 0.944290 -0.386963 2.114637 6 6 0 0.868452 0.130223 0.651078 7 1 0 -1.142987 0.109071 -0.425118 8 1 0 -1.142455 -2.442549 -0.422981 9 1 0 0.845384 -3.554680 0.631373 10 1 0 0.090173 -2.332273 2.677332 11 1 0 0.089682 0.004500 2.675374 12 1 0 0.844386 1.223796 0.627372 13 6 0 3.951208 -1.164460 1.030938 14 6 0 2.105192 -0.388420 -0.128550 15 6 0 2.105515 -1.943206 -0.127250 16 1 0 3.813722 -1.163575 2.124793 17 1 0 2.092090 0.018724 -1.144275 18 1 0 2.092582 -2.352054 -1.142293 19 1 0 5.022962 -1.164431 0.797945 20 1 0 1.847228 -2.340534 2.589940 21 1 0 1.846734 0.013352 2.587972 22 8 0 3.354391 -0.019881 0.456443 23 8 0 3.354869 -2.310245 0.458356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339524 0.000000 3 C 2.400976 1.514463 0.000000 4 C 2.872410 2.483656 1.554104 0.000000 5 C 2.483655 2.872410 2.538347 1.554429 0.000000 6 C 1.514463 2.400976 2.591284 2.538346 1.554104 7 H 1.086888 2.144594 3.437515 3.875494 3.324625 8 H 2.144594 1.086888 2.281344 3.324626 3.875493 9 H 3.342556 2.184443 1.094094 2.194648 3.499184 10 H 3.280233 2.762202 2.172571 1.094543 2.197811 11 H 2.762200 3.280230 3.282575 2.197811 1.094543 12 H 2.184443 3.342556 3.685028 3.499183 2.194648 13 C 4.468370 4.468370 3.365096 3.289444 3.289446 14 C 2.454101 2.846979 2.536775 2.965869 2.525783 15 C 2.846978 2.454100 1.551237 2.525784 2.965871 16 H 4.718977 4.718976 3.538410 2.972683 2.972687 17 H 2.737240 3.266222 3.297936 3.973379 3.478870 18 H 3.266219 2.737239 2.175550 3.478870 3.973380 19 H 5.467322 5.467322 4.354038 4.355878 4.355881 20 H 3.865238 3.433217 2.173074 1.094852 2.204008 21 H 3.433217 3.865238 3.289658 2.204008 1.094852 22 O 3.757054 4.145293 3.489310 3.500448 2.948379 23 O 4.145293 3.757054 2.498061 2.948381 3.500453 6 7 8 9 10 6 C 0.000000 7 H 2.281344 0.000000 8 H 3.437515 2.551622 0.000000 9 H 3.685028 4.300333 2.509980 0.000000 10 H 3.282576 4.135945 3.338184 2.500114 0.000000 11 H 2.172571 3.338181 4.135941 4.173342 2.336773 12 H 1.094094 2.509980 4.300333 4.778477 4.173343 13 C 3.365098 5.449111 5.449110 3.939410 4.356832 14 C 1.551237 3.299412 3.854004 3.491390 3.963816 15 C 2.536775 3.854003 3.299411 2.181809 3.475436 16 H 3.538413 5.717573 5.717571 4.093741 3.941570 17 H 2.175550 3.315279 4.128004 4.180481 4.913200 18 H 3.297934 4.128000 3.315278 2.479457 4.312721 19 H 4.354039 6.413783 6.413783 4.815931 5.406325 20 H 3.289656 4.902299 4.245740 2.512733 1.759247 21 H 2.173074 4.245739 4.902299 4.190684 2.931799 22 O 2.498061 4.584778 5.183081 4.338262 4.575436 23 O 3.489312 5.183081 4.584778 2.806434 3.947477 11 12 13 14 15 11 H 0.000000 12 H 2.500115 0.000000 13 C 4.356836 3.939412 0.000000 14 C 3.475436 2.181808 2.313964 0.000000 15 C 3.963817 3.491389 2.313963 1.554787 0.000000 16 H 3.941575 4.093747 1.102461 2.932149 2.932148 17 H 4.312721 2.479455 3.096417 1.094365 2.209907 18 H 4.913200 4.180479 3.096418 2.209907 1.094365 19 H 5.406329 4.815933 1.096787 3.158159 3.158159 20 H 2.931800 4.190682 2.870604 3.356707 2.758207 21 H 1.759246 2.512733 2.870611 2.758208 3.356712 22 O 3.947477 2.806434 1.412903 1.427773 2.366340 23 O 4.575441 4.338264 1.412903 2.366340 1.427773 16 17 18 19 20 16 H 0.000000 17 H 3.879260 0.000000 18 H 3.879259 2.370779 0.000000 19 H 1.795212 3.709728 3.709730 0.000000 20 H 2.338524 4.423847 3.740307 3.831416 0.000000 21 H 2.338533 3.740307 4.423851 3.831422 2.353887 22 O 2.074226 2.038920 3.096312 2.052010 3.494106 23 O 2.074225 3.096310 2.038920 2.052010 2.611044 21 22 23 21 H 0.000000 22 O 2.611043 0.000000 23 O 3.494115 2.290365 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 2.018221 -0.669759 -0.669806 2 6 0 2.018221 0.669765 -0.669802 3 6 0 0.797381 1.295642 -0.028375 4 6 0 0.701886 0.777211 1.433592 5 6 0 0.701889 -0.777218 1.433588 6 6 0 0.797383 -1.295641 -0.028382 7 1 0 2.823185 -1.275806 -1.077318 8 1 0 2.823183 1.275816 -1.077310 9 1 0 0.821523 2.389239 -0.050838 10 1 0 1.548751 1.168383 2.006154 11 1 0 1.548757 -1.168390 2.006147 12 1 0 0.821527 -2.389238 -0.050851 13 6 0 -2.289941 -0.000001 0.308712 14 6 0 -0.428596 -0.777392 -0.825081 15 6 0 -0.428596 0.777395 -0.825079 16 1 0 -2.167248 -0.000001 1.404324 17 1 0 -0.401860 -1.185386 -1.840198 18 1 0 -0.401859 1.185392 -1.840194 19 1 0 -3.358448 -0.000002 0.061258 20 1 0 -0.206961 1.176937 1.895022 21 1 0 -0.206955 -1.176951 1.895018 22 8 0 -1.685666 -1.145183 -0.256714 23 8 0 -1.685668 1.145182 -0.256713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111652 1.1810592 1.0822733 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8630948613 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_exo_B3LYP_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000683 0.000004 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879996 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008425 0.000031544 -0.000011193 2 6 -0.000008415 -0.000031510 -0.000011149 3 6 -0.000004491 -0.000019033 0.000038806 4 6 0.000000202 -0.000024995 0.000029116 5 6 0.000000252 0.000025052 0.000029105 6 6 -0.000004603 0.000019131 0.000038866 7 1 -0.000007564 -0.000002838 0.000000283 8 1 -0.000007561 0.000002822 0.000000276 9 1 -0.000000755 0.000024098 0.000000590 10 1 -0.000000971 -0.000002601 -0.000005465 11 1 -0.000000987 0.000002589 -0.000005475 12 1 -0.000000778 -0.000024084 0.000000657 13 6 -0.000118608 -0.000000188 -0.000252712 14 6 -0.000142173 0.000017318 -0.000063562 15 6 -0.000142069 -0.000017518 -0.000063218 16 1 -0.000016216 0.000000029 -0.000002802 17 1 0.000078492 0.000001599 0.000023068 18 1 0.000078453 -0.000001576 0.000023052 19 1 -0.000010208 0.000000028 0.000031266 20 1 -0.000011951 0.000001333 -0.000010285 21 1 -0.000011946 -0.000001410 -0.000010320 22 8 0.000170264 -0.000144976 0.000110721 23 8 0.000170057 0.000145186 0.000110374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252712 RMS 0.000063376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175797 RMS 0.000027512 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.72D-05 DEPred=-5.03D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 8.4853D-01 1.7165D-01 Trust test= 9.40D-01 RLast= 5.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00337 0.00348 0.00372 0.01058 0.01359 Eigenvalues --- 0.01993 0.02274 0.02419 0.02734 0.03418 Eigenvalues --- 0.03529 0.04009 0.04071 0.04327 0.04480 Eigenvalues --- 0.04503 0.04833 0.05714 0.06202 0.06666 Eigenvalues --- 0.06973 0.06986 0.08000 0.08078 0.08270 Eigenvalues --- 0.08830 0.08877 0.09614 0.10035 0.10143 Eigenvalues --- 0.10345 0.10867 0.11019 0.11295 0.12323 Eigenvalues --- 0.16934 0.17594 0.19514 0.19643 0.22008 Eigenvalues --- 0.22611 0.24140 0.24771 0.25189 0.25422 Eigenvalues --- 0.26578 0.28263 0.28729 0.29721 0.31283 Eigenvalues --- 0.31430 0.31453 0.31620 0.31668 0.31827 Eigenvalues --- 0.32232 0.32324 0.32688 0.34134 0.37492 Eigenvalues --- 0.37703 0.37884 0.52375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.64697238D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96475 0.03525 Iteration 1 RMS(Cart)= 0.00021521 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00003 -0.00003 0.00009 0.00006 2.53139 R2 2.86192 0.00002 0.00001 0.00006 0.00008 2.86200 R3 2.05392 0.00000 -0.00003 0.00004 0.00001 2.05393 R4 2.86192 0.00002 0.00001 0.00007 0.00008 2.86200 R5 2.05392 0.00000 -0.00003 0.00004 0.00001 2.05393 R6 2.93683 0.00001 -0.00002 0.00006 0.00004 2.93687 R7 2.06754 -0.00002 -0.00002 -0.00006 -0.00008 2.06746 R8 2.93141 0.00005 0.00000 0.00004 0.00004 2.93145 R9 2.93744 0.00001 -0.00003 0.00011 0.00008 2.93753 R10 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R11 2.06897 -0.00001 -0.00001 -0.00004 -0.00005 2.06892 R12 2.93683 0.00001 -0.00002 0.00006 0.00004 2.93687 R13 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R14 2.06897 -0.00001 -0.00001 -0.00004 -0.00005 2.06892 R15 2.06754 -0.00002 -0.00002 -0.00006 -0.00007 2.06746 R16 2.93141 0.00005 0.00000 0.00004 0.00004 2.93145 R17 2.08335 0.00000 -0.00003 0.00013 0.00010 2.08345 R18 2.07263 -0.00002 0.00000 0.00001 0.00001 2.07264 R19 2.67000 -0.00018 -0.00011 -0.00059 -0.00070 2.66930 R20 2.67000 -0.00018 -0.00011 -0.00059 -0.00070 2.66930 R21 2.93812 0.00000 -0.00008 0.00016 0.00008 2.93820 R22 2.06805 -0.00002 -0.00002 -0.00008 -0.00010 2.06795 R23 2.69810 0.00008 0.00007 0.00041 0.00048 2.69858 R24 2.06805 -0.00002 -0.00002 -0.00008 -0.00010 2.06795 R25 2.69810 0.00008 0.00007 0.00041 0.00048 2.69858 A1 1.99684 -0.00001 0.00002 -0.00003 -0.00001 1.99682 A2 2.16229 0.00000 0.00010 -0.00016 -0.00006 2.16223 A3 2.12396 0.00001 -0.00011 0.00018 0.00007 2.12403 A4 1.99684 -0.00001 0.00002 -0.00003 -0.00001 1.99682 A5 2.16229 0.00000 0.00010 -0.00016 -0.00006 2.16223 A6 2.12396 0.00001 -0.00011 0.00018 0.00007 2.12403 A7 1.88609 0.00000 -0.00003 0.00001 -0.00003 1.88606 A8 1.96773 0.00000 -0.00004 0.00002 -0.00002 1.96771 A9 1.85616 -0.00001 0.00001 -0.00006 -0.00005 1.85611 A10 1.93276 -0.00001 0.00005 -0.00008 -0.00003 1.93273 A11 1.89983 0.00002 -0.00004 0.00015 0.00011 1.89995 A12 1.91860 0.00000 0.00005 -0.00004 0.00002 1.91861 A13 1.91090 0.00000 0.00002 -0.00003 -0.00001 1.91089 A14 1.90216 0.00000 0.00003 -0.00012 -0.00009 1.90207 A15 1.90253 0.00000 0.00004 -0.00008 -0.00003 1.90250 A16 1.93626 0.00001 -0.00003 0.00006 0.00003 1.93630 A17 1.94454 0.00000 -0.00002 0.00005 0.00003 1.94456 A18 1.86641 0.00000 -0.00005 0.00011 0.00006 1.86647 A19 1.91090 0.00000 0.00002 -0.00003 -0.00001 1.91089 A20 1.93626 0.00001 -0.00003 0.00006 0.00003 1.93630 A21 1.94454 0.00000 -0.00002 0.00005 0.00003 1.94456 A22 1.90216 0.00000 0.00003 -0.00012 -0.00009 1.90207 A23 1.90253 0.00000 0.00004 -0.00008 -0.00003 1.90250 A24 1.86641 0.00000 -0.00005 0.00011 0.00006 1.86647 A25 1.88609 0.00000 -0.00003 0.00001 -0.00003 1.88606 A26 1.96773 0.00000 -0.00004 0.00002 -0.00002 1.96771 A27 1.85616 -0.00001 0.00001 -0.00006 -0.00005 1.85611 A28 1.93276 -0.00001 0.00005 -0.00008 -0.00003 1.93273 A29 1.89983 0.00002 -0.00004 0.00015 0.00011 1.89995 A30 1.91859 0.00000 0.00005 -0.00004 0.00002 1.91861 A31 1.90989 0.00000 0.00019 -0.00059 -0.00040 1.90950 A32 1.92848 -0.00003 -0.00002 -0.00006 -0.00008 1.92840 A33 1.92848 -0.00003 -0.00002 -0.00006 -0.00008 1.92840 A34 1.90325 0.00000 -0.00008 0.00025 0.00018 1.90343 A35 1.90325 0.00000 -0.00008 0.00025 0.00018 1.90343 A36 1.89007 0.00007 -0.00001 0.00023 0.00022 1.89029 A37 1.91143 0.00000 0.00003 -0.00003 -0.00001 1.91142 A38 1.90979 0.00002 0.00017 0.00034 0.00052 1.91031 A39 1.98813 0.00004 -0.00019 0.00031 0.00012 1.98825 A40 1.95284 0.00001 0.00030 -0.00011 0.00019 1.95303 A41 1.83133 -0.00004 -0.00003 -0.00019 -0.00021 1.83112 A42 1.86996 -0.00003 -0.00028 -0.00035 -0.00064 1.86933 A43 1.91143 0.00000 0.00003 -0.00003 -0.00001 1.91142 A44 1.90979 0.00002 0.00017 0.00034 0.00052 1.91031 A45 1.98813 0.00004 -0.00019 0.00031 0.00012 1.98825 A46 1.95284 0.00001 0.00030 -0.00011 0.00019 1.95303 A47 1.83133 -0.00004 -0.00003 -0.00019 -0.00021 1.83112 A48 1.86996 -0.00003 -0.00028 -0.00035 -0.00064 1.86933 A49 1.90400 0.00001 0.00009 -0.00007 0.00002 1.90402 A50 1.90400 0.00001 0.00009 -0.00007 0.00002 1.90402 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12647 -0.00001 0.00006 -0.00025 -0.00019 3.12628 D3 -3.12647 0.00001 -0.00006 0.00025 0.00019 -3.12628 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00823 -0.00001 0.00001 -0.00005 -0.00004 -1.00827 D6 3.13301 0.00001 0.00000 0.00003 0.00003 3.13304 D7 1.02922 0.00001 -0.00005 0.00010 0.00005 1.02928 D8 2.11861 -0.00001 0.00007 -0.00029 -0.00022 2.11838 D9 -0.02334 0.00000 0.00006 -0.00021 -0.00015 -0.02349 D10 -2.12713 0.00001 0.00002 -0.00014 -0.00013 -2.12726 D11 1.00823 0.00001 -0.00001 0.00005 0.00004 1.00827 D12 -3.13301 -0.00001 0.00000 -0.00003 -0.00003 -3.13304 D13 -1.02922 -0.00001 0.00005 -0.00010 -0.00006 -1.02928 D14 -2.11861 0.00001 -0.00007 0.00029 0.00022 -2.11838 D15 0.02334 0.00000 -0.00006 0.00021 0.00015 0.02349 D16 2.12713 -0.00001 -0.00002 0.00014 0.00013 2.12726 D17 -0.95632 -0.00001 0.00001 -0.00005 -0.00004 -0.95636 D18 1.16443 0.00000 0.00001 -0.00007 -0.00006 1.16438 D19 -3.08750 0.00000 0.00000 -0.00005 -0.00005 -3.08754 D20 -3.11948 -0.00001 0.00005 -0.00003 0.00002 -3.11945 D21 -0.99872 0.00000 0.00005 -0.00005 0.00001 -0.99872 D22 1.03254 0.00000 0.00004 -0.00003 0.00002 1.03255 D23 1.05262 -0.00001 -0.00002 -0.00004 -0.00005 1.05256 D24 -3.10981 0.00000 -0.00002 -0.00005 -0.00007 -3.10989 D25 -1.07856 -0.00001 -0.00003 -0.00003 -0.00006 -1.07862 D26 0.97529 0.00001 -0.00004 0.00009 0.00005 0.97535 D27 -1.17117 -0.00001 -0.00055 0.00003 -0.00052 -1.17168 D28 3.01972 -0.00002 -0.00018 0.00003 -0.00015 3.01956 D29 -1.05295 0.00001 0.00002 0.00004 0.00005 -1.05289 D30 3.08378 -0.00001 -0.00049 -0.00003 -0.00052 3.08326 D31 0.99148 -0.00002 -0.00012 -0.00003 -0.00015 0.99133 D32 3.11049 0.00001 -0.00005 0.00006 0.00000 3.11049 D33 0.96402 -0.00001 -0.00056 -0.00001 -0.00057 0.96346 D34 -1.12828 -0.00002 -0.00019 -0.00001 -0.00020 -1.12848 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10007 0.00000 0.00004 -0.00013 -0.00009 2.09998 D37 -2.10582 0.00001 -0.00005 0.00008 0.00003 -2.10579 D38 -2.10007 0.00000 -0.00004 0.00013 0.00010 -2.09998 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07729 0.00000 -0.00009 0.00021 0.00012 2.07742 D41 2.10582 -0.00001 0.00005 -0.00008 -0.00003 2.10579 D42 -2.07730 0.00000 0.00009 -0.00021 -0.00012 -2.07742 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95632 0.00001 -0.00001 0.00005 0.00004 0.95636 D45 3.11948 0.00001 -0.00005 0.00003 -0.00003 3.11945 D46 -1.05262 0.00001 0.00002 0.00003 0.00005 -1.05256 D47 -1.16443 0.00000 -0.00001 0.00006 0.00005 -1.16438 D48 0.99872 0.00000 -0.00005 0.00004 -0.00001 0.99872 D49 3.10982 0.00000 0.00002 0.00005 0.00007 3.10989 D50 3.08750 0.00000 0.00000 0.00004 0.00005 3.08754 D51 -1.03253 0.00000 -0.00004 0.00002 -0.00002 -1.03255 D52 1.07856 0.00001 0.00003 0.00003 0.00006 1.07862 D53 -0.97529 -0.00001 0.00004 -0.00009 -0.00005 -0.97535 D54 1.17117 0.00001 0.00055 -0.00003 0.00052 1.17168 D55 -3.01971 0.00002 0.00018 -0.00003 0.00015 -3.01956 D56 1.05295 -0.00001 -0.00001 -0.00004 -0.00005 1.05289 D57 -3.08378 0.00001 0.00049 0.00002 0.00051 -3.08326 D58 -0.99147 0.00002 0.00012 0.00002 0.00015 -0.99133 D59 -3.11048 -0.00001 0.00006 -0.00006 -0.00001 -3.11049 D60 -0.96402 0.00001 0.00056 0.00000 0.00056 -0.96346 D61 1.12828 0.00002 0.00019 0.00000 0.00020 1.12848 D62 -1.77916 0.00001 -0.00028 0.00075 0.00047 -1.77869 D63 2.40416 0.00003 -0.00046 0.00136 0.00090 2.40506 D64 0.33522 -0.00001 -0.00032 0.00078 0.00047 0.33569 D65 1.77916 -0.00001 0.00028 -0.00075 -0.00047 1.77869 D66 -2.40416 -0.00003 0.00046 -0.00136 -0.00090 -2.40506 D67 -0.33522 0.00001 0.00032 -0.00078 -0.00046 -0.33569 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12073 0.00003 0.00044 0.00034 0.00078 2.12151 D70 -2.14070 -0.00002 0.00023 -0.00024 -0.00001 -2.14070 D71 -2.12074 -0.00003 -0.00044 -0.00033 -0.00077 -2.12151 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02175 -0.00005 -0.00021 -0.00058 -0.00078 2.02097 D74 2.14069 0.00002 -0.00023 0.00025 0.00001 2.14070 D75 -2.02176 0.00005 0.00020 0.00058 0.00079 -2.02097 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.88950 0.00001 0.00009 -0.00041 -0.00032 1.88918 D78 -0.20076 0.00001 0.00019 -0.00042 -0.00023 -0.20099 D79 -2.27906 0.00003 -0.00001 -0.00003 -0.00004 -2.27910 D80 -1.88950 -0.00001 -0.00009 0.00040 0.00031 -1.88918 D81 0.20077 -0.00001 -0.00018 0.00041 0.00023 0.20099 D82 2.27906 -0.00003 0.00001 0.00002 0.00004 2.27910 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001027 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-3.464594D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5145 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,15) 1.5512 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5544 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0945 -DE/DX = 0.0 ! ! R11 R(4,20) 1.0949 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5541 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(5,21) 1.0949 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,14) 1.5512 -DE/DX = 0.0 ! ! R17 R(13,16) 1.1025 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0968 -DE/DX = 0.0 ! ! R19 R(13,22) 1.4129 -DE/DX = -0.0002 ! ! R20 R(13,23) 1.4129 -DE/DX = -0.0002 ! ! R21 R(14,15) 1.5548 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0944 -DE/DX = 0.0 ! ! R23 R(14,22) 1.4278 -DE/DX = 0.0001 ! ! R24 R(15,18) 1.0944 -DE/DX = 0.0 ! ! R25 R(15,23) 1.4278 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.4103 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.89 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6939 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4103 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.89 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.6939 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0651 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.7428 -DE/DX = 0.0 ! ! A9 A(2,3,15) 106.35 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.7387 -DE/DX = 0.0 ! ! A11 A(4,3,15) 108.8525 -DE/DX = 0.0 ! ! A12 A(9,3,15) 109.9274 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.4866 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.9857 -DE/DX = 0.0 ! ! A15 A(3,4,20) 109.007 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9396 -DE/DX = 0.0 ! ! A17 A(5,4,20) 111.4137 -DE/DX = 0.0 ! ! A18 A(10,4,20) 106.9372 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4866 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9396 -DE/DX = 0.0 ! ! A21 A(4,5,21) 111.4137 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.9857 -DE/DX = 0.0 ! ! A23 A(6,5,21) 109.007 -DE/DX = 0.0 ! ! A24 A(11,5,21) 106.9372 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.065 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.7428 -DE/DX = 0.0 ! ! A27 A(1,6,14) 106.3501 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.7387 -DE/DX = 0.0 ! ! A29 A(5,6,14) 108.8525 -DE/DX = 0.0 ! ! A30 A(12,6,14) 109.9274 -DE/DX = 0.0 ! ! A31 A(16,13,19) 109.4288 -DE/DX = 0.0 ! ! A32 A(16,13,22) 110.4937 -DE/DX = 0.0 ! ! A33 A(16,13,23) 110.4937 -DE/DX = 0.0 ! ! A34 A(19,13,22) 109.0483 -DE/DX = 0.0 ! ! A35 A(19,13,23) 109.0483 -DE/DX = 0.0 ! ! A36 A(22,13,23) 108.293 -DE/DX = 0.0001 ! ! A37 A(6,14,15) 109.517 -DE/DX = 0.0 ! ! A38 A(6,14,17) 109.4229 -DE/DX = 0.0 ! ! A39 A(6,14,22) 113.9114 -DE/DX = 0.0 ! ! A40 A(15,14,17) 111.8893 -DE/DX = 0.0 ! ! A41 A(15,14,22) 104.9275 -DE/DX = 0.0 ! ! A42 A(17,14,22) 107.1411 -DE/DX = 0.0 ! ! A43 A(3,15,14) 109.517 -DE/DX = 0.0 ! ! A44 A(3,15,18) 109.4229 -DE/DX = 0.0 ! ! A45 A(3,15,23) 113.9114 -DE/DX = 0.0 ! ! A46 A(14,15,18) 111.8893 -DE/DX = 0.0 ! ! A47 A(14,15,23) 104.9275 -DE/DX = 0.0 ! ! A48 A(18,15,23) 107.1411 -DE/DX = 0.0 ! ! A49 A(13,22,14) 109.091 -DE/DX = 0.0 ! ! A50 A(13,23,15) 109.091 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.1334 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.1334 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.7674 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5083 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 58.97 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 121.3871 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -1.3372 -DE/DX = 0.0 ! ! D10 D(7,1,6,14) -121.8755 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.7674 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.5083 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -58.97 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.3872 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 1.3371 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 121.8754 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7932 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.717 -DE/DX = 0.0 ! ! D19 D(2,3,4,20) -176.9005 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.7328 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.2225 -DE/DX = 0.0 ! ! D22 D(9,3,4,20) 59.16 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) 60.3105 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) -178.1792 -DE/DX = 0.0 ! ! D25 D(15,3,4,20) -61.7967 -DE/DX = 0.0 ! ! D26 D(2,3,15,14) 55.8803 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) -67.1029 -DE/DX = 0.0 ! ! D28 D(2,3,15,23) 173.0169 -DE/DX = 0.0 ! ! D29 D(4,3,15,14) -60.3293 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) 176.6875 -DE/DX = 0.0 ! ! D31 D(4,3,15,23) 56.8074 -DE/DX = 0.0 ! ! D32 D(9,3,15,14) 178.2177 -DE/DX = 0.0 ! ! D33 D(9,3,15,18) 55.2345 -DE/DX = 0.0 ! ! D34 D(9,3,15,23) -64.6457 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.325 -DE/DX = 0.0 ! ! D37 D(3,4,5,21) -120.6547 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.3253 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D40 D(10,4,5,21) 119.0201 -DE/DX = 0.0 ! ! D41 D(20,4,5,6) 120.6545 -DE/DX = 0.0 ! ! D42 D(20,4,5,11) -119.0204 -DE/DX = 0.0 ! ! D43 D(20,4,5,21) -0.0001 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7934 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.7329 -DE/DX = 0.0 ! ! D46 D(4,5,6,14) -60.3104 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.7169 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.2226 -DE/DX = 0.0 ! ! D49 D(11,5,6,14) 178.1793 -DE/DX = 0.0 ! ! D50 D(21,5,6,1) 176.9006 -DE/DX = 0.0 ! ! D51 D(21,5,6,12) -59.1598 -DE/DX = 0.0 ! ! D52 D(21,5,6,14) 61.7968 -DE/DX = 0.0 ! ! D53 D(1,6,14,15) -55.8801 -DE/DX = 0.0 ! ! D54 D(1,6,14,17) 67.1031 -DE/DX = 0.0 ! ! D55 D(1,6,14,22) -173.0168 -DE/DX = 0.0 ! ! D56 D(5,6,14,15) 60.3295 -DE/DX = 0.0 ! ! D57 D(5,6,14,17) -176.6874 -DE/DX = 0.0 ! ! D58 D(5,6,14,22) -56.8072 -DE/DX = 0.0 ! ! D59 D(12,6,14,15) -178.2175 -DE/DX = 0.0 ! ! D60 D(12,6,14,17) -55.2343 -DE/DX = 0.0 ! ! D61 D(12,6,14,22) 64.6458 -DE/DX = 0.0 ! ! D62 D(16,13,22,14) -101.9386 -DE/DX = 0.0 ! ! D63 D(19,13,22,14) 137.7479 -DE/DX = 0.0 ! ! D64 D(23,13,22,14) 19.2068 -DE/DX = 0.0 ! ! D65 D(16,13,23,15) 101.9385 -DE/DX = 0.0 ! ! D66 D(19,13,23,15) -137.748 -DE/DX = 0.0 ! ! D67 D(22,13,23,15) -19.2069 -DE/DX = 0.0 ! ! D68 D(6,14,15,3) -0.0001 -DE/DX = 0.0 ! ! D69 D(6,14,15,18) 121.509 -DE/DX = 0.0 ! ! D70 D(6,14,15,23) -122.6529 -DE/DX = 0.0 ! ! D71 D(17,14,15,3) -121.5092 -DE/DX = 0.0 ! ! D72 D(17,14,15,18) -0.0001 -DE/DX = 0.0 ! ! D73 D(17,14,15,23) 115.838 -DE/DX = -0.0001 ! ! D74 D(22,14,15,3) 122.6527 -DE/DX = 0.0 ! ! D75 D(22,14,15,18) -115.8382 -DE/DX = 0.0001 ! ! D76 D(22,14,15,23) -0.0001 -DE/DX = 0.0 ! ! D77 D(6,14,22,13) 108.2605 -DE/DX = 0.0 ! ! D78 D(15,14,22,13) -11.5028 -DE/DX = 0.0 ! ! D79 D(17,14,22,13) -130.5805 -DE/DX = 0.0 ! ! D80 D(3,15,23,13) -108.2603 -DE/DX = 0.0 ! ! D81 D(14,15,23,13) 11.503 -DE/DX = 0.0 ! ! D82 D(18,15,23,13) 130.5807 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343478 -0.496460 -0.006261 2 6 0 -0.343199 -1.835984 -0.005139 3 6 0 0.868993 -2.461059 0.653247 4 6 0 0.944616 -1.941391 2.115938 5 6 0 0.944290 -0.386963 2.114637 6 6 0 0.868452 0.130223 0.651078 7 1 0 -1.142987 0.109071 -0.425118 8 1 0 -1.142455 -2.442549 -0.422981 9 1 0 0.845384 -3.554680 0.631373 10 1 0 0.090173 -2.332273 2.677332 11 1 0 0.089682 0.004500 2.675374 12 1 0 0.844386 1.223796 0.627372 13 6 0 3.951208 -1.164460 1.030938 14 6 0 2.105192 -0.388420 -0.128550 15 6 0 2.105515 -1.943206 -0.127250 16 1 0 3.813722 -1.163575 2.124793 17 1 0 2.092090 0.018724 -1.144275 18 1 0 2.092582 -2.352054 -1.142293 19 1 0 5.022962 -1.164431 0.797945 20 1 0 1.847228 -2.340534 2.589940 21 1 0 1.846734 0.013352 2.587972 22 8 0 3.354391 -0.019881 0.456443 23 8 0 3.354869 -2.310245 0.458356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339524 0.000000 3 C 2.400976 1.514463 0.000000 4 C 2.872410 2.483656 1.554104 0.000000 5 C 2.483655 2.872410 2.538347 1.554429 0.000000 6 C 1.514463 2.400976 2.591284 2.538346 1.554104 7 H 1.086888 2.144594 3.437515 3.875494 3.324625 8 H 2.144594 1.086888 2.281344 3.324626 3.875493 9 H 3.342556 2.184443 1.094094 2.194648 3.499184 10 H 3.280233 2.762202 2.172571 1.094543 2.197811 11 H 2.762200 3.280230 3.282575 2.197811 1.094543 12 H 2.184443 3.342556 3.685028 3.499183 2.194648 13 C 4.468370 4.468370 3.365096 3.289444 3.289446 14 C 2.454101 2.846979 2.536775 2.965869 2.525783 15 C 2.846978 2.454100 1.551237 2.525784 2.965871 16 H 4.718977 4.718976 3.538410 2.972683 2.972687 17 H 2.737240 3.266222 3.297936 3.973379 3.478870 18 H 3.266219 2.737239 2.175550 3.478870 3.973380 19 H 5.467322 5.467322 4.354038 4.355878 4.355881 20 H 3.865238 3.433217 2.173074 1.094852 2.204008 21 H 3.433217 3.865238 3.289658 2.204008 1.094852 22 O 3.757054 4.145293 3.489310 3.500448 2.948379 23 O 4.145293 3.757054 2.498061 2.948381 3.500453 6 7 8 9 10 6 C 0.000000 7 H 2.281344 0.000000 8 H 3.437515 2.551622 0.000000 9 H 3.685028 4.300333 2.509980 0.000000 10 H 3.282576 4.135945 3.338184 2.500114 0.000000 11 H 2.172571 3.338181 4.135941 4.173342 2.336773 12 H 1.094094 2.509980 4.300333 4.778477 4.173343 13 C 3.365098 5.449111 5.449110 3.939410 4.356832 14 C 1.551237 3.299412 3.854004 3.491390 3.963816 15 C 2.536775 3.854003 3.299411 2.181809 3.475436 16 H 3.538413 5.717573 5.717571 4.093741 3.941570 17 H 2.175550 3.315279 4.128004 4.180481 4.913200 18 H 3.297934 4.128000 3.315278 2.479457 4.312721 19 H 4.354039 6.413783 6.413783 4.815931 5.406325 20 H 3.289656 4.902299 4.245740 2.512733 1.759247 21 H 2.173074 4.245739 4.902299 4.190684 2.931799 22 O 2.498061 4.584778 5.183081 4.338262 4.575436 23 O 3.489312 5.183081 4.584778 2.806434 3.947477 11 12 13 14 15 11 H 0.000000 12 H 2.500115 0.000000 13 C 4.356836 3.939412 0.000000 14 C 3.475436 2.181808 2.313964 0.000000 15 C 3.963817 3.491389 2.313963 1.554787 0.000000 16 H 3.941575 4.093747 1.102461 2.932149 2.932148 17 H 4.312721 2.479455 3.096417 1.094365 2.209907 18 H 4.913200 4.180479 3.096418 2.209907 1.094365 19 H 5.406329 4.815933 1.096787 3.158159 3.158159 20 H 2.931800 4.190682 2.870604 3.356707 2.758207 21 H 1.759246 2.512733 2.870611 2.758208 3.356712 22 O 3.947477 2.806434 1.412903 1.427773 2.366340 23 O 4.575441 4.338264 1.412903 2.366340 1.427773 16 17 18 19 20 16 H 0.000000 17 H 3.879260 0.000000 18 H 3.879259 2.370779 0.000000 19 H 1.795212 3.709728 3.709730 0.000000 20 H 2.338524 4.423847 3.740307 3.831416 0.000000 21 H 2.338533 3.740307 4.423851 3.831422 2.353887 22 O 2.074226 2.038920 3.096312 2.052010 3.494106 23 O 2.074225 3.096310 2.038920 2.052010 2.611044 21 22 23 21 H 0.000000 22 O 2.611043 0.000000 23 O 3.494115 2.290365 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 2.018221 -0.669759 -0.669806 2 6 0 2.018221 0.669765 -0.669802 3 6 0 0.797381 1.295642 -0.028375 4 6 0 0.701886 0.777211 1.433592 5 6 0 0.701889 -0.777218 1.433588 6 6 0 0.797383 -1.295641 -0.028382 7 1 0 2.823185 -1.275806 -1.077318 8 1 0 2.823183 1.275816 -1.077310 9 1 0 0.821523 2.389239 -0.050838 10 1 0 1.548751 1.168383 2.006154 11 1 0 1.548757 -1.168390 2.006147 12 1 0 0.821527 -2.389238 -0.050851 13 6 0 -2.289941 -0.000001 0.308712 14 6 0 -0.428596 -0.777392 -0.825081 15 6 0 -0.428596 0.777395 -0.825079 16 1 0 -2.167248 -0.000001 1.404324 17 1 0 -0.401860 -1.185386 -1.840198 18 1 0 -0.401859 1.185392 -1.840194 19 1 0 -3.358448 -0.000002 0.061258 20 1 0 -0.206961 1.176937 1.895022 21 1 0 -0.206955 -1.176951 1.895018 22 8 0 -1.685666 -1.145183 -0.256714 23 8 0 -1.685668 1.145182 -0.256713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111652 1.1810592 1.0822733 ********************************************************************** 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 -- -19.15187 -19.15186 -10.27634 -10.23793 -10.23775 Alpha occ. eigenvalues -- -10.19211 -10.19209 -10.18528 -10.18443 -10.18256 Alpha occ. eigenvalues -- -10.18238 -1.08209 -0.99187 -0.86265 -0.75233 Alpha occ. eigenvalues -- -0.74953 -0.74118 -0.64165 -0.61842 -0.59222 Alpha occ. eigenvalues -- -0.58778 -0.52792 -0.50960 -0.49767 -0.48524 Alpha occ. eigenvalues -- -0.44840 -0.43792 -0.43331 -0.40529 -0.40502 Alpha occ. eigenvalues -- -0.39498 -0.38604 -0.37601 -0.35189 -0.33602 Alpha occ. eigenvalues -- -0.32366 -0.30709 -0.29991 -0.26214 -0.26133 Alpha occ. eigenvalues -- -0.23776 Alpha virt. eigenvalues -- 0.01203 0.08131 0.10156 0.10908 0.13075 Alpha virt. eigenvalues -- 0.13596 0.14070 0.14497 0.15470 0.17190 Alpha virt. eigenvalues -- 0.17326 0.17615 0.20195 0.20532 0.21061 Alpha virt. eigenvalues -- 0.22032 0.22370 0.22763 0.23995 0.24671 Alpha virt. eigenvalues -- 0.25526 0.28060 0.31711 0.34533 0.39853 Alpha virt. eigenvalues -- 0.42239 0.48770 0.50024 0.51628 0.53852 Alpha virt. eigenvalues -- 0.55192 0.55507 0.56424 0.59583 0.59594 Alpha virt. eigenvalues -- 0.61135 0.62248 0.63529 0.64069 0.66717 Alpha virt. eigenvalues -- 0.67519 0.67874 0.71089 0.71145 0.76820 Alpha virt. eigenvalues -- 0.78471 0.80790 0.81104 0.82511 0.83162 Alpha virt. eigenvalues -- 0.84536 0.84833 0.85255 0.86464 0.86755 Alpha virt. eigenvalues -- 0.88029 0.89910 0.91605 0.92077 0.93390 Alpha virt. eigenvalues -- 0.94085 0.94859 0.96370 1.02692 1.03184 Alpha virt. eigenvalues -- 1.08791 1.10646 1.11226 1.16021 1.17472 Alpha virt. eigenvalues -- 1.19813 1.21363 1.25612 1.30464 1.33026 Alpha virt. eigenvalues -- 1.37317 1.39221 1.48506 1.48911 1.53247 Alpha virt. eigenvalues -- 1.58343 1.60917 1.62643 1.63876 1.67129 Alpha virt. eigenvalues -- 1.69921 1.71233 1.74336 1.76611 1.77159 Alpha virt. eigenvalues -- 1.78107 1.83570 1.83735 1.87134 1.90599 Alpha virt. eigenvalues -- 1.92560 1.93271 1.99695 2.01070 2.01489 Alpha virt. eigenvalues -- 2.02191 2.05157 2.05678 2.07281 2.09654 Alpha virt. eigenvalues -- 2.12501 2.12987 2.18753 2.21056 2.21607 Alpha virt. eigenvalues -- 2.24432 2.26280 2.31052 2.36652 2.37333 Alpha virt. eigenvalues -- 2.39139 2.41218 2.44113 2.46297 2.46832 Alpha virt. eigenvalues -- 2.48841 2.54483 2.57271 2.62352 2.67004 Alpha virt. eigenvalues -- 2.67646 2.69544 2.70684 2.72707 2.77732 Alpha virt. eigenvalues -- 2.82087 2.82570 2.86904 2.89880 2.92687 Alpha virt. eigenvalues -- 2.99080 3.15562 4.01832 4.17460 4.21425 Alpha virt. eigenvalues -- 4.26814 4.27423 4.41464 4.42814 4.56025 Alpha virt. eigenvalues -- 4.56470 4.71288 5.03158 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15187 -19.15186 -10.27634 -10.23793 -10.23775 1 1 C 1S 0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S 0.00011 0.00009 -0.00009 -0.00022 -0.00022 3 2PX -0.00003 -0.00002 0.00002 0.00007 0.00009 4 2PY -0.00001 0.00001 -0.00005 -0.00002 0.00004 5 2PZ 0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S -0.00102 -0.00046 0.00015 0.00059 -0.00006 7 3PX 0.00059 0.00025 -0.00033 -0.00023 -0.00018 8 3PY -0.00029 0.00006 0.00029 -0.00011 -0.00053 9 3PZ -0.00019 -0.00004 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY 0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ 0.00005 0.00006 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00004 0.00006 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 C 1S -0.00002 0.00002 -0.00003 -0.00009 0.00008 17 2S -0.00011 0.00009 -0.00009 -0.00022 0.00022 18 2PX 0.00003 -0.00002 0.00002 0.00007 -0.00009 19 2PY -0.00001 -0.00001 0.00005 0.00002 0.00004 20 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 21 3S 0.00101 -0.00046 0.00015 0.00059 0.00006 22 3PX -0.00059 0.00025 -0.00033 -0.00023 0.00018 23 3PY -0.00029 -0.00006 -0.00029 0.00011 -0.00053 24 3PZ 0.00019 -0.00004 0.00014 0.00008 -0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 26 4YY -0.00003 0.00003 -0.00002 -0.00005 0.00014 27 4ZZ -0.00005 0.00006 -0.00003 -0.00011 0.00012 28 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 29 4XZ -0.00001 0.00000 -0.00002 0.00004 -0.00006 30 4YZ 0.00001 0.00000 0.00000 0.00006 -0.00003 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 32 2S -0.00001 0.00004 0.00020 -0.00023 0.00056 33 2PX 0.00003 -0.00005 0.00000 0.00008 0.00023 34 2PY 0.00001 0.00000 -0.00004 0.00006 -0.00005 35 2PZ -0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S -0.00048 0.00012 -0.00126 0.00329 -0.00682 37 3PX -0.00015 0.00026 0.00031 -0.00184 0.00257 38 3PY 0.00019 -0.00002 0.00080 -0.00067 0.00225 39 3PZ -0.00003 -0.00026 -0.00064 -0.00045 0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 0.00023 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 0.00025 43 4XY 0.00002 -0.00003 -0.00003 0.00002 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 0.00006 45 4YZ 0.00001 0.00000 0.00002 -0.00003 0.00001 46 4 C 1S -0.00001 -0.00001 -0.00005 -0.00010 0.00017 47 2S -0.00001 -0.00007 -0.00012 -0.00020 0.00046 48 2PX 0.00005 -0.00001 0.00010 0.00012 -0.00015 49 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 50 2PZ 0.00003 -0.00002 0.00000 0.00015 -0.00026 51 3S 0.00012 0.00038 0.00102 0.00002 -0.00081 52 3PX -0.00018 -0.00008 -0.00031 -0.00055 0.00164 53 3PY -0.00008 0.00003 0.00011 -0.00016 0.00106 54 3PZ -0.00022 -0.00005 -0.00051 -0.00019 0.00037 55 4XX -0.00003 -0.00002 -0.00008 -0.00006 0.00011 56 4YY -0.00001 -0.00002 -0.00006 -0.00010 0.00014 57 4ZZ -0.00001 -0.00002 0.00000 -0.00006 0.00016 58 4XY 0.00001 0.00000 -0.00004 0.00002 -0.00008 59 4XZ -0.00003 0.00002 -0.00002 0.00005 -0.00005 60 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 61 5 C 1S 0.00001 -0.00001 -0.00005 -0.00010 -0.00017 62 2S 0.00001 -0.00007 -0.00012 -0.00020 -0.00046 63 2PX -0.00005 -0.00001 0.00010 0.00012 0.00015 64 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 65 2PZ -0.00003 -0.00002 0.00000 0.00015 0.00026 66 3S -0.00012 0.00038 0.00102 0.00002 0.00081 67 3PX 0.00018 -0.00008 -0.00031 -0.00055 -0.00164 68 3PY -0.00008 -0.00003 -0.00011 0.00016 0.00106 69 3PZ 0.00022 -0.00005 -0.00051 -0.00019 -0.00037 70 4XX 0.00003 -0.00002 -0.00008 -0.00006 -0.00011 71 4YY 0.00001 -0.00002 -0.00006 -0.00010 -0.00014 72 4ZZ 0.00001 -0.00002 0.00000 -0.00006 -0.00016 73 4XY 0.00001 0.00000 0.00004 -0.00002 -0.00008 74 4XZ 0.00003 0.00002 -0.00002 0.00005 0.00005 75 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 76 6 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 77 2S 0.00001 0.00004 0.00020 -0.00023 -0.00056 78 2PX -0.00003 -0.00005 0.00000 0.00008 -0.00023 79 2PY 0.00001 0.00000 0.00004 -0.00006 -0.00005 80 2PZ 0.00001 0.00001 0.00003 -0.00001 -0.00025 81 3S 0.00048 0.00012 -0.00126 0.00329 0.00682 82 3PX 0.00015 0.00026 0.00031 -0.00184 -0.00257 83 3PY 0.00019 0.00002 -0.00080 0.00067 0.00225 84 3PZ 0.00003 -0.00026 -0.00064 -0.00045 -0.00021 85 4XX 0.00002 0.00000 0.00002 -0.00023 -0.00014 86 4YY 0.00002 0.00002 0.00003 -0.00012 -0.00023 87 4ZZ 0.00001 0.00002 0.00004 -0.00023 -0.00025 88 4XY 0.00002 0.00003 0.00003 -0.00002 -0.00006 89 4XZ -0.00002 0.00000 0.00004 -0.00006 -0.00006 90 4YZ 0.00001 0.00000 -0.00002 0.00003 0.00001 91 7 H 1S -0.00002 0.00001 0.00004 0.00001 -0.00001 92 2S -0.00017 -0.00004 0.00018 0.00000 -0.00004 93 8 H 1S 0.00002 0.00001 0.00004 0.00001 0.00001 94 2S 0.00017 -0.00004 0.00018 0.00000 0.00004 95 9 H 1S -0.00001 0.00001 0.00000 -0.00014 0.00010 96 2S -0.00004 0.00001 -0.00026 0.00016 -0.00019 97 10 H 1S 0.00003 -0.00002 0.00000 0.00003 -0.00009 98 2S 0.00013 -0.00001 0.00017 0.00048 -0.00100 99 11 H 1S -0.00003 -0.00002 0.00000 0.00003 0.00009 100 2S -0.00013 -0.00001 0.00017 0.00048 0.00100 101 12 H 1S 0.00001 0.00001 0.00000 -0.00014 -0.00010 102 2S 0.00004 0.00001 -0.00026 0.00016 0.00019 103 13 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 104 2S 0.00000 0.00040 0.04869 -0.00066 0.00000 105 2PX 0.00000 0.00018 0.00080 -0.00003 0.00000 106 2PY -0.00043 0.00000 0.00000 0.00000 0.00016 107 2PZ 0.00000 -0.00021 -0.00054 -0.00008 0.00000 108 3S -0.00001 -0.00298 -0.01390 0.00267 0.00000 109 3PX 0.00000 -0.00054 -0.00081 0.00169 0.00000 110 3PY 0.00121 0.00000 0.00000 0.00000 0.00002 111 3PZ 0.00000 0.00068 -0.00019 -0.00042 0.00000 112 4XX 0.00000 0.00009 -0.00873 0.00008 0.00000 113 4YY 0.00000 0.00037 -0.00871 -0.00002 0.00000 114 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 115 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 117 4YZ 0.00015 0.00000 0.00000 0.00000 0.00004 118 14 C 1S 0.00001 0.00000 -0.00016 0.70214 0.70265 119 2S 0.00011 0.00018 -0.00039 0.03511 0.03657 120 2PX -0.00025 -0.00020 -0.00001 -0.00041 -0.00030 121 2PY -0.00009 -0.00009 -0.00015 0.00009 -0.00005 122 2PZ 0.00011 0.00008 -0.00001 0.00042 0.00051 123 3S -0.00169 -0.00125 0.00126 -0.01052 -0.02625 124 3PX 0.00128 0.00067 -0.00074 -0.00038 -0.00034 125 3PY 0.00024 0.00038 0.00050 0.00064 -0.00513 126 3PZ -0.00052 -0.00015 0.00091 -0.00151 -0.00480 127 4XX 0.00018 0.00012 0.00011 -0.00614 -0.00587 128 4YY 0.00010 0.00001 -0.00007 -0.00643 -0.00582 129 4ZZ 0.00004 0.00002 -0.00005 -0.00608 -0.00569 130 4XY 0.00006 0.00007 -0.00003 0.00006 -0.00001 131 4XZ -0.00006 -0.00005 -0.00014 -0.00009 -0.00006 132 4YZ -0.00002 -0.00004 0.00001 0.00011 -0.00003 133 15 C 1S -0.00001 0.00000 -0.00016 0.70229 -0.70251 134 2S -0.00011 0.00018 -0.00039 0.03512 -0.03656 135 2PX 0.00025 -0.00020 -0.00001 -0.00041 0.00030 136 2PY -0.00009 0.00009 0.00015 -0.00009 -0.00005 137 2PZ -0.00011 0.00008 -0.00001 0.00042 -0.00051 138 3S 0.00169 -0.00125 0.00126 -0.01053 0.02624 139 3PX -0.00128 0.00067 -0.00074 -0.00038 0.00034 140 3PY 0.00024 -0.00038 -0.00050 -0.00064 -0.00513 141 3PZ 0.00052 -0.00015 0.00091 -0.00151 0.00480 142 4XX -0.00018 0.00012 0.00011 -0.00614 0.00587 143 4YY -0.00010 0.00001 -0.00007 -0.00643 0.00582 144 4ZZ -0.00004 0.00002 -0.00005 -0.00608 0.00569 145 4XY 0.00006 -0.00007 0.00003 -0.00006 -0.00001 146 4XZ 0.00006 -0.00005 -0.00014 -0.00009 0.00006 147 4YZ -0.00002 0.00004 -0.00001 -0.00011 -0.00003 148 16 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 149 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 150 17 H 1S 0.00007 0.00008 0.00005 -0.00019 0.00015 151 2S -0.00002 0.00009 0.00025 0.00147 0.00095 152 18 H 1S -0.00007 0.00008 0.00005 -0.00019 -0.00015 153 2S 0.00002 0.00009 0.00025 0.00147 -0.00095 154 19 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 155 2S 0.00000 0.00012 0.00230 0.00035 0.00000 156 20 H 1S -0.00007 0.00002 -0.00009 -0.00002 0.00019 157 2S 0.00009 -0.00017 -0.00016 -0.00039 0.00046 158 21 H 1S 0.00007 0.00002 -0.00009 -0.00002 -0.00019 159 2S -0.00009 -0.00017 -0.00016 -0.00039 -0.00046 160 22 O 1S 0.70323 0.70065 -0.00008 -0.00007 -0.00019 161 2S 0.01817 0.01819 -0.00003 -0.00010 -0.00066 162 2PX 0.00023 0.00023 0.00010 -0.00009 -0.00006 163 2PY 0.00060 0.00056 -0.00002 0.00001 -0.00002 164 2PZ 0.00003 0.00006 -0.00006 0.00005 0.00000 165 3S 0.00951 0.00933 0.00133 0.00108 0.00555 166 3PX 0.00034 0.00020 -0.00062 0.00055 0.00151 167 3PY 0.00023 0.00038 -0.00027 -0.00042 0.00060 168 3PZ -0.00006 -0.00009 0.00033 -0.00027 -0.00005 169 4XX -0.00587 -0.00582 -0.00018 -0.00036 -0.00054 170 4YY -0.00585 -0.00590 -0.00050 -0.00005 -0.00049 171 4ZZ -0.00585 -0.00581 -0.00001 -0.00017 -0.00042 172 4XY 0.00001 0.00000 0.00016 -0.00008 -0.00010 173 4XZ 0.00001 0.00004 0.00017 0.00022 0.00029 174 4YZ -0.00002 -0.00002 -0.00022 0.00002 0.00009 175 23 O 1S -0.70064 0.70324 -0.00008 -0.00007 0.00019 176 2S -0.01811 0.01825 -0.00003 -0.00010 0.00066 177 2PX -0.00023 0.00023 0.00010 -0.00009 0.00006 178 2PY 0.00059 -0.00057 0.00002 -0.00001 -0.00002 179 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 180 3S -0.00948 0.00936 0.00133 0.00108 -0.00555 181 3PX -0.00033 0.00020 -0.00062 0.00055 -0.00151 182 3PY 0.00023 -0.00038 0.00027 0.00042 0.00060 183 3PZ 0.00006 -0.00009 0.00033 -0.00027 0.00005 184 4XX 0.00585 -0.00584 -0.00018 -0.00036 0.00054 185 4YY 0.00583 -0.00592 -0.00050 -0.00005 0.00049 186 4ZZ 0.00582 -0.00583 -0.00001 -0.00017 0.00042 187 4XY 0.00001 0.00000 -0.00016 0.00008 -0.00010 188 4XZ -0.00001 0.00004 0.00017 0.00022 -0.00029 189 4YZ -0.00002 0.00002 0.00022 -0.00002 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19211 -10.19209 -10.18528 -10.18443 -10.18256 1 1 C 1S -0.01139 0.01270 0.70177 0.70219 0.00164 2 2S -0.00022 0.00043 0.03482 0.03587 -0.00022 3 2PX 0.00015 0.00003 -0.00027 -0.00036 0.00008 4 2PY -0.00008 -0.00001 -0.00014 0.00026 -0.00009 5 2PZ -0.00011 -0.00001 0.00012 0.00017 -0.00008 6 3S -0.01248 0.00280 -0.00690 -0.01866 0.00059 7 3PX 0.00640 -0.00132 0.00103 0.00330 -0.00055 8 3PY -0.00241 -0.00035 0.00031 -0.00516 0.00031 9 3PZ -0.00323 0.00067 -0.00048 -0.00161 0.00035 10 4XX 0.00016 -0.00024 -0.00664 -0.00634 -0.00014 11 4YY 0.00016 -0.00015 -0.00657 -0.00611 -0.00010 12 4ZZ 0.00018 -0.00024 -0.00669 -0.00643 -0.00006 13 4XY 0.00011 -0.00016 -0.00011 0.00000 0.00006 14 4XZ 0.00003 0.00001 -0.00006 -0.00008 -0.00007 15 4YZ -0.00006 0.00009 0.00006 0.00000 0.00003 16 2 C 1S 0.01141 0.01268 0.70178 -0.70218 0.00164 17 2S 0.00022 0.00043 0.03482 -0.03587 -0.00022 18 2PX -0.00015 0.00003 -0.00027 0.00036 0.00008 19 2PY -0.00008 0.00001 0.00014 0.00026 0.00009 20 2PZ 0.00011 -0.00001 0.00012 -0.00017 -0.00008 21 3S 0.01249 0.00278 -0.00690 0.01866 0.00059 22 3PX -0.00641 -0.00131 0.00103 -0.00330 -0.00055 23 3PY -0.00240 0.00036 -0.00031 -0.00516 -0.00031 24 3PZ 0.00324 0.00066 -0.00048 0.00161 0.00035 25 4XX -0.00016 -0.00024 -0.00664 0.00634 -0.00014 26 4YY -0.00016 -0.00015 -0.00657 0.00611 -0.00010 27 4ZZ -0.00018 -0.00024 -0.00669 0.00643 -0.00006 28 4XY 0.00012 0.00016 0.00011 0.00000 -0.00006 29 4XZ -0.00003 0.00001 -0.00006 0.00008 -0.00007 30 4YZ -0.00006 -0.00009 -0.00006 0.00000 -0.00003 31 3 C 1S 0.70320 0.70150 -0.01277 0.01151 -0.00704 32 2S 0.03820 0.03552 -0.00056 0.00047 -0.00043 33 2PX -0.00002 0.00002 -0.00007 -0.00012 0.00001 34 2PY -0.00085 -0.00023 0.00000 -0.00001 -0.00001 35 2PZ 0.00013 -0.00002 0.00002 0.00010 -0.00005 36 3S -0.03157 -0.01486 0.00092 -0.00278 0.00224 37 3PX 0.00092 0.00042 0.00082 -0.00043 -0.00006 38 3PY 0.01053 0.00134 0.00005 0.00073 0.00022 39 3PZ -0.00024 -0.00010 -0.00039 0.00022 0.00151 40 4XX -0.00582 -0.00629 -0.00004 0.00007 -0.00009 41 4YY -0.00552 -0.00601 0.00016 0.00002 0.00001 42 4ZZ -0.00572 -0.00629 0.00002 -0.00001 -0.00019 43 4XY 0.00000 -0.00002 0.00003 -0.00009 0.00001 44 4XZ -0.00001 -0.00001 0.00007 -0.00010 0.00001 45 4YZ -0.00003 0.00001 -0.00002 0.00004 0.00003 46 4 C 1S 0.00696 0.00685 -0.00190 0.00216 0.70215 47 2S -0.00011 0.00011 -0.00041 0.00055 0.03533 48 2PX 0.00002 0.00002 -0.00014 0.00013 -0.00003 49 2PY -0.00007 0.00003 0.00011 0.00004 -0.00003 50 2PZ -0.00049 -0.00006 0.00010 -0.00013 -0.00019 51 3S 0.01036 0.00340 0.00071 -0.00185 -0.01017 52 3PX 0.00027 0.00001 0.00064 -0.00138 0.00016 53 3PY -0.00067 0.00049 -0.00023 0.00095 -0.00097 54 3PZ -0.00408 -0.00141 -0.00070 0.00079 0.00091 55 4XX -0.00009 -0.00019 -0.00010 0.00008 -0.00624 56 4YY -0.00012 -0.00017 -0.00010 0.00009 -0.00664 57 4ZZ -0.00005 -0.00026 0.00001 0.00004 -0.00639 58 4XY -0.00003 -0.00003 0.00002 0.00004 0.00001 59 4XZ 0.00000 0.00001 -0.00005 0.00004 0.00001 60 4YZ 0.00013 0.00015 0.00000 -0.00006 0.00009 61 5 C 1S -0.00695 0.00687 -0.00190 -0.00216 0.70203 62 2S 0.00011 0.00011 -0.00041 -0.00055 0.03532 63 2PX -0.00002 0.00002 -0.00014 -0.00013 -0.00003 64 2PY -0.00007 -0.00003 -0.00011 0.00004 0.00003 65 2PZ 0.00049 -0.00006 0.00010 0.00013 -0.00019 66 3S -0.01035 0.00342 0.00071 0.00185 -0.01017 67 3PX -0.00027 0.00001 0.00064 0.00138 0.00016 68 3PY -0.00067 -0.00048 0.00023 0.00095 0.00097 69 3PZ 0.00408 -0.00141 -0.00070 -0.00079 0.00091 70 4XX 0.00009 -0.00019 -0.00010 -0.00008 -0.00624 71 4YY 0.00012 -0.00017 -0.00010 -0.00009 -0.00663 72 4ZZ 0.00005 -0.00026 0.00001 -0.00004 -0.00639 73 4XY -0.00003 0.00003 -0.00002 0.00004 -0.00001 74 4XZ 0.00000 0.00001 -0.00005 -0.00004 0.00001 75 4YZ 0.00013 -0.00015 0.00000 -0.00006 -0.00009 76 6 C 1S -0.70205 0.70265 -0.01277 -0.01151 -0.00704 77 2S -0.03814 0.03558 -0.00056 -0.00047 -0.00043 78 2PX 0.00002 0.00002 -0.00007 0.00012 0.00001 79 2PY -0.00085 0.00023 0.00000 -0.00001 0.00001 80 2PZ -0.00013 -0.00002 0.00002 -0.00010 -0.00005 81 3S 0.03154 -0.01491 0.00092 0.00278 0.00224 82 3PX -0.00092 0.00042 0.00082 0.00043 -0.00006 83 3PY 0.01053 -0.00136 -0.00005 0.00073 -0.00022 84 3PZ 0.00024 -0.00010 -0.00039 -0.00022 0.00151 85 4XX 0.00581 -0.00630 -0.00004 -0.00007 -0.00009 86 4YY 0.00551 -0.00602 0.00016 -0.00002 0.00001 87 4ZZ 0.00571 -0.00630 0.00002 0.00001 -0.00019 88 4XY 0.00000 0.00002 -0.00003 -0.00009 -0.00001 89 4XZ 0.00001 -0.00001 0.00007 0.00010 0.00001 90 4YZ -0.00003 -0.00001 0.00002 0.00004 -0.00003 91 7 H 1S -0.00011 -0.00012 -0.00039 -0.00039 0.00006 92 2S -0.00164 0.00028 0.00111 0.00013 0.00026 93 8 H 1S 0.00011 -0.00012 -0.00039 0.00039 0.00006 94 2S 0.00164 0.00027 0.00111 -0.00013 0.00026 95 9 H 1S -0.00012 -0.00002 -0.00006 0.00003 -0.00015 96 2S -0.00042 0.00181 -0.00004 0.00010 -0.00023 97 10 H 1S -0.00032 -0.00010 -0.00012 0.00025 -0.00012 98 2S -0.00018 -0.00008 -0.00007 0.00017 0.00173 99 11 H 1S 0.00032 -0.00010 -0.00012 -0.00025 -0.00012 100 2S 0.00018 -0.00008 -0.00007 -0.00017 0.00173 101 12 H 1S 0.00012 -0.00002 -0.00006 -0.00003 -0.00015 102 2S 0.00042 0.00181 -0.00004 -0.00010 -0.00023 103 13 C 1S 0.00000 0.00003 -0.00001 0.00000 -0.00001 104 2S 0.00000 0.00021 -0.00008 0.00000 -0.00013 105 2PX 0.00000 0.00010 0.00000 0.00000 -0.00009 106 2PY 0.00012 0.00000 0.00000 -0.00002 0.00000 107 2PZ 0.00000 0.00007 0.00003 0.00000 -0.00011 108 3S 0.00000 -0.00094 0.00027 0.00000 0.00145 109 3PX 0.00000 -0.00090 -0.00008 0.00000 0.00089 110 3PY -0.00033 0.00000 0.00000 -0.00011 0.00000 111 3PZ 0.00000 -0.00034 -0.00004 0.00000 0.00030 112 4XX 0.00000 0.00002 -0.00002 0.00000 -0.00013 113 4YY 0.00000 0.00007 0.00002 0.00000 -0.00004 114 4ZZ 0.00000 0.00007 -0.00004 0.00000 -0.00005 115 4XY 0.00002 0.00000 0.00000 -0.00001 0.00000 116 4XZ 0.00000 0.00003 0.00000 0.00000 -0.00005 117 4YZ 0.00003 0.00000 0.00000 0.00002 0.00000 118 14 C 1S 0.00168 -0.00156 0.00002 0.00001 0.00002 119 2S 0.00120 -0.00045 -0.00021 -0.00020 -0.00023 120 2PX -0.00025 0.00005 -0.00008 -0.00009 -0.00005 121 2PY -0.00008 -0.00008 -0.00001 0.00005 -0.00012 122 2PZ -0.00009 -0.00004 0.00005 0.00005 -0.00016 123 3S -0.01490 0.00409 0.00026 0.00024 0.00070 124 3PX -0.00260 0.00092 0.00130 0.00200 -0.00014 125 3PY -0.00197 -0.00044 0.00017 0.00048 0.00017 126 3PZ -0.00516 0.00127 -0.00038 -0.00136 0.00095 127 4XX 0.00000 -0.00017 -0.00004 -0.00006 -0.00004 128 4YY 0.00013 -0.00015 -0.00008 -0.00009 -0.00011 129 4ZZ 0.00013 -0.00019 -0.00009 -0.00008 -0.00002 130 4XY -0.00011 0.00013 -0.00004 0.00005 -0.00001 131 4XZ 0.00007 -0.00007 0.00010 0.00006 -0.00001 132 4YZ -0.00010 0.00006 0.00004 0.00001 -0.00004 133 15 C 1S -0.00168 -0.00156 0.00002 -0.00001 0.00002 134 2S -0.00120 -0.00044 -0.00021 0.00020 -0.00023 135 2PX 0.00025 0.00005 -0.00008 0.00009 -0.00005 136 2PY -0.00008 0.00008 0.00001 0.00005 0.00012 137 2PZ 0.00009 -0.00004 0.00005 -0.00005 -0.00016 138 3S 0.01491 0.00407 0.00026 -0.00024 0.00070 139 3PX 0.00260 0.00092 0.00130 -0.00200 -0.00014 140 3PY -0.00197 0.00044 -0.00017 0.00048 -0.00017 141 3PZ 0.00516 0.00126 -0.00038 0.00136 0.00095 142 4XX 0.00000 -0.00017 -0.00004 0.00006 -0.00004 143 4YY -0.00013 -0.00015 -0.00008 0.00009 -0.00011 144 4ZZ -0.00013 -0.00019 -0.00009 0.00008 -0.00002 145 4XY -0.00011 -0.00013 0.00004 0.00005 0.00001 146 4XZ -0.00007 -0.00007 0.00010 -0.00006 -0.00001 147 4YZ -0.00010 -0.00006 -0.00004 0.00001 0.00004 148 16 H 1S 0.00000 0.00014 0.00003 0.00000 -0.00012 149 2S 0.00000 0.00034 -0.00011 0.00000 -0.00068 150 17 H 1S 0.00021 -0.00008 -0.00013 -0.00024 0.00005 151 2S -0.00072 0.00004 -0.00008 -0.00027 0.00052 152 18 H 1S -0.00021 -0.00008 -0.00013 0.00024 0.00005 153 2S 0.00072 0.00004 -0.00008 0.00027 0.00052 154 19 H 1S 0.00000 -0.00004 -0.00002 0.00000 0.00002 155 2S 0.00000 -0.00038 -0.00007 0.00000 0.00030 156 20 H 1S -0.00035 -0.00015 0.00002 -0.00006 -0.00010 157 2S -0.00004 -0.00005 0.00054 -0.00075 0.00201 158 21 H 1S 0.00035 -0.00015 0.00002 0.00006 -0.00010 159 2S 0.00004 -0.00005 0.00054 0.00075 0.00201 160 22 O 1S -0.00005 0.00000 -0.00006 -0.00007 0.00007 161 2S -0.00030 -0.00001 -0.00027 -0.00030 0.00032 162 2PX 0.00003 -0.00003 -0.00004 -0.00004 0.00003 163 2PY 0.00001 0.00001 -0.00001 0.00001 0.00001 164 2PZ -0.00003 -0.00002 0.00003 0.00003 0.00002 165 3S 0.00243 -0.00018 0.00146 0.00188 -0.00179 166 3PX 0.00125 -0.00022 0.00048 0.00065 -0.00037 167 3PY 0.00039 0.00003 0.00016 0.00005 -0.00041 168 3PZ 0.00003 0.00021 -0.00025 -0.00028 -0.00022 169 4XX 0.00003 -0.00003 -0.00012 -0.00011 0.00017 170 4YY -0.00010 -0.00006 -0.00018 -0.00021 0.00014 171 4ZZ -0.00018 0.00002 -0.00018 -0.00019 0.00022 172 4XY 0.00010 -0.00003 0.00004 0.00003 -0.00004 173 4XZ -0.00003 0.00004 -0.00003 -0.00002 -0.00001 174 4YZ 0.00003 -0.00002 -0.00002 -0.00001 -0.00003 175 23 O 1S 0.00005 0.00000 -0.00006 0.00007 0.00007 176 2S 0.00030 -0.00001 -0.00027 0.00030 0.00032 177 2PX -0.00003 -0.00003 -0.00004 0.00004 0.00003 178 2PY 0.00001 -0.00001 0.00001 0.00001 -0.00001 179 2PZ 0.00003 -0.00002 0.00003 -0.00003 0.00002 180 3S -0.00243 -0.00018 0.00146 -0.00188 -0.00179 181 3PX -0.00125 -0.00022 0.00048 -0.00065 -0.00037 182 3PY 0.00039 -0.00003 -0.00016 0.00005 0.00041 183 3PZ -0.00003 0.00021 -0.00025 0.00028 -0.00022 184 4XX -0.00003 -0.00003 -0.00012 0.00011 0.00017 185 4YY 0.00010 -0.00006 -0.00018 0.00021 0.00014 186 4ZZ 0.00018 0.00002 -0.00018 0.00019 0.00022 187 4XY 0.00010 0.00003 -0.00004 0.00003 0.00004 188 4XZ 0.00003 0.00004 -0.00003 0.00002 -0.00001 189 4YZ 0.00003 0.00002 0.00002 -0.00001 0.00003 11 12 13 14 15 O O O O O Eigenvalues -- -10.18238 -1.08209 -0.99187 -0.86265 -0.75233 1 1 C 1S 0.00186 -0.00217 -0.00092 -0.08388 -0.04542 2 2S -0.00035 0.00601 0.00428 0.15903 0.08654 3 2PX 0.00012 -0.00315 -0.00221 -0.04278 0.00772 4 2PY 0.00004 0.00090 -0.00152 0.03798 0.02958 5 2PZ -0.00003 0.00074 0.00042 0.02163 0.01290 6 3S 0.00357 -0.00265 -0.02109 0.09171 0.06926 7 3PX -0.00161 0.00386 0.01157 0.00100 0.00071 8 3PY 0.00172 -0.00058 -0.01215 0.00003 0.00086 9 3PZ 0.00088 -0.00055 -0.00280 -0.00067 0.00292 10 4XX -0.00014 0.00025 0.00017 0.00033 -0.00305 11 4YY -0.00014 0.00027 0.00004 0.00234 0.00195 12 4ZZ -0.00007 0.00029 0.00031 -0.00627 -0.00287 13 4XY -0.00001 -0.00006 0.00035 -0.00072 -0.00076 14 4XZ -0.00008 -0.00022 -0.00007 -0.00513 -0.00277 15 4YZ 0.00007 -0.00001 -0.00006 0.00028 0.00081 16 2 C 1S -0.00186 -0.00217 0.00092 -0.08388 -0.04542 17 2S 0.00035 0.00601 -0.00428 0.15903 0.08654 18 2PX -0.00012 -0.00315 0.00221 -0.04278 0.00772 19 2PY 0.00004 -0.00090 -0.00152 -0.03798 -0.02958 20 2PZ 0.00003 0.00074 -0.00042 0.02163 0.01290 21 3S -0.00357 -0.00265 0.02109 0.09171 0.06926 22 3PX 0.00161 0.00386 -0.01157 0.00100 0.00071 23 3PY 0.00172 0.00058 -0.01215 -0.00003 -0.00085 24 3PZ -0.00088 -0.00055 0.00280 -0.00067 0.00292 25 4XX 0.00014 0.00025 -0.00017 0.00033 -0.00305 26 4YY 0.00014 0.00027 -0.00004 0.00234 0.00195 27 4ZZ 0.00007 0.00029 -0.00031 -0.00627 -0.00287 28 4XY -0.00001 0.00006 0.00035 0.00072 0.00076 29 4XZ 0.00008 -0.00022 0.00007 -0.00513 -0.00277 30 4YZ 0.00007 0.00001 -0.00006 -0.00028 -0.00081 31 3 C 1S 0.00712 -0.00931 0.01051 -0.09068 -0.00506 32 2S 0.00020 0.01630 -0.01495 0.16420 0.00813 33 2PX 0.00004 -0.01094 0.01312 0.00743 0.05703 34 2PY 0.00005 -0.00466 0.00114 -0.04480 -0.00536 35 2PZ -0.00021 -0.00323 0.00426 -0.00514 0.04822 36 3S -0.00130 0.00952 -0.03477 0.14286 0.01158 37 3PX -0.00040 -0.00003 0.00939 0.00202 0.00863 38 3PY -0.00062 -0.00233 0.01388 -0.02679 -0.00607 39 3PZ -0.00157 -0.00129 -0.00323 -0.00194 0.01421 40 4XX 0.00003 0.00230 -0.00304 -0.00176 -0.00321 41 4YY 0.00002 0.00001 0.00044 0.00067 0.00033 42 4ZZ 0.00013 -0.00005 0.00053 -0.00148 0.00202 43 4XY 0.00001 0.00095 -0.00110 -0.00139 -0.00465 44 4XZ -0.00001 0.00131 -0.00131 -0.00059 -0.00555 45 4YZ -0.00003 0.00053 -0.00043 0.00080 -0.00355 46 4 C 1S -0.70226 -0.00411 0.00286 -0.06448 -0.06266 47 2S -0.03601 0.00623 -0.00454 0.12031 0.11947 48 2PX 0.00001 -0.00211 0.00222 0.00395 0.01047 49 2PY 0.00005 -0.00007 -0.00217 -0.01693 -0.02268 50 2PZ 0.00025 -0.00345 0.00254 -0.03761 0.00453 51 3S 0.01876 0.00409 0.00382 0.08160 0.09635 52 3PX -0.00005 -0.00195 0.00009 0.00092 0.00163 53 3PY -0.00286 -0.00160 0.00150 -0.00078 -0.00627 54 3PZ -0.00151 -0.00249 -0.00176 -0.00027 0.00157 55 4XX 0.00600 0.00001 -0.00040 -0.00215 -0.00031 56 4YY 0.00597 -0.00024 0.00047 0.00103 0.00177 57 4ZZ 0.00612 0.00018 -0.00012 0.00229 -0.00279 58 4XY 0.00001 -0.00005 0.00009 0.00001 0.00003 59 4XZ -0.00002 0.00048 -0.00055 -0.00050 -0.00096 60 4YZ 0.00003 -0.00018 0.00024 0.00011 0.00117 61 5 C 1S 0.70238 -0.00411 -0.00286 -0.06448 -0.06266 62 2S 0.03602 0.00623 0.00454 0.12031 0.11947 63 2PX -0.00001 -0.00211 -0.00222 0.00395 0.01047 64 2PY 0.00005 0.00007 -0.00217 0.01693 0.02268 65 2PZ -0.00025 -0.00345 -0.00254 -0.03761 0.00453 66 3S -0.01876 0.00409 -0.00382 0.08160 0.09635 67 3PX 0.00005 -0.00195 -0.00009 0.00092 0.00163 68 3PY -0.00286 0.00160 0.00150 0.00078 0.00628 69 3PZ 0.00151 -0.00249 0.00176 -0.00027 0.00157 70 4XX -0.00600 0.00001 0.00040 -0.00215 -0.00031 71 4YY -0.00597 -0.00024 -0.00047 0.00103 0.00177 72 4ZZ -0.00612 0.00018 0.00012 0.00229 -0.00279 73 4XY 0.00001 0.00005 0.00009 -0.00001 -0.00003 74 4XZ 0.00002 0.00048 0.00055 -0.00050 -0.00096 75 4YZ 0.00003 0.00018 0.00024 -0.00011 -0.00117 76 6 C 1S -0.00712 -0.00931 -0.01051 -0.09068 -0.00506 77 2S -0.00020 0.01630 0.01495 0.16420 0.00813 78 2PX -0.00004 -0.01094 -0.01312 0.00743 0.05703 79 2PY 0.00005 0.00466 0.00114 0.04480 0.00536 80 2PZ 0.00021 -0.00323 -0.00426 -0.00514 0.04822 81 3S 0.00130 0.00952 0.03477 0.14286 0.01157 82 3PX 0.00040 -0.00003 -0.00939 0.00202 0.00863 83 3PY -0.00062 0.00233 0.01388 0.02679 0.00607 84 3PZ 0.00157 -0.00129 0.00323 -0.00194 0.01421 85 4XX -0.00003 0.00230 0.00304 -0.00176 -0.00321 86 4YY -0.00002 0.00001 -0.00044 0.00067 0.00033 87 4ZZ -0.00013 -0.00005 -0.00053 -0.00148 0.00202 88 4XY 0.00001 -0.00095 -0.00110 0.00139 0.00466 89 4XZ 0.00001 0.00131 0.00131 -0.00059 -0.00555 90 4YZ -0.00003 -0.00053 -0.00043 -0.00080 0.00355 91 7 H 1S 0.00009 0.00042 -0.00003 0.02921 0.02384 92 2S 0.00068 -0.00140 -0.00478 -0.00060 0.00482 93 8 H 1S -0.00009 0.00042 0.00003 0.02921 0.02384 94 2S -0.00068 -0.00140 0.00478 -0.00060 0.00482 95 9 H 1S 0.00011 0.00269 -0.00434 0.03612 0.00140 96 2S 0.00047 0.00215 -0.00483 0.00904 0.00165 97 10 H 1S -0.00021 0.00096 -0.00081 0.02847 0.04020 98 2S -0.00184 0.00137 -0.00065 0.00089 0.01018 99 11 H 1S 0.00021 0.00096 0.00081 0.02847 0.04020 100 2S 0.00184 0.00137 0.00065 0.00089 0.01018 101 12 H 1S -0.00011 0.00269 0.00434 0.03612 0.00140 102 2S -0.00047 0.00214 0.00483 0.00904 0.00165 103 13 C 1S 0.00000 -0.08654 0.00000 0.03487 -0.10041 104 2S 0.00000 0.16707 0.00000 -0.07092 0.20775 105 2PX 0.00000 0.06518 0.00000 -0.00804 -0.01144 106 2PY 0.00005 0.00000 -0.13213 0.00000 0.00000 107 2PZ 0.00000 -0.05545 0.00000 0.01562 -0.00040 108 3S 0.00000 0.03287 0.00000 -0.03728 0.15115 109 3PX 0.00000 -0.01018 0.00000 0.00368 -0.00400 110 3PY 0.00023 0.00000 -0.00860 0.00000 0.00000 111 3PZ 0.00000 0.01303 0.00000 -0.00177 0.00815 112 4XX 0.00000 -0.00081 0.00000 0.00216 -0.00467 113 4YY 0.00000 0.00791 0.00000 -0.00250 0.00212 114 4ZZ 0.00000 -0.00446 0.00000 0.00142 -0.00347 115 4XY 0.00003 0.00000 -0.01862 0.00000 0.00000 116 4XZ 0.00000 -0.00848 0.00000 0.00114 0.00254 117 4YZ -0.00002 0.00000 0.01687 0.00000 0.00000 118 14 C 1S -0.00002 -0.05308 -0.04545 -0.05736 0.10448 119 2S -0.00055 0.09776 0.09337 0.11105 -0.20765 120 2PX -0.00002 -0.05823 -0.06316 0.05037 0.01764 121 2PY 0.00003 0.00748 -0.03489 0.01742 -0.03396 122 2PZ -0.00020 0.02907 0.03091 0.01519 0.01734 123 3S 0.00339 0.03693 -0.01262 0.06911 -0.16440 124 3PX -0.00017 0.00427 0.01611 0.00737 -0.00411 125 3PY 0.00090 0.00319 -0.01274 0.00447 -0.01323 126 3PZ 0.00245 -0.00086 -0.02260 -0.00119 0.00306 127 4XX -0.00008 0.00718 0.00933 -0.00179 0.00526 128 4YY -0.00011 -0.00159 -0.00862 0.00115 -0.00309 129 4ZZ -0.00008 -0.00274 -0.00075 -0.00115 0.00365 130 4XY 0.00001 0.00157 0.00513 -0.00075 -0.00161 131 4XZ 0.00001 -0.00775 -0.00812 0.00458 0.00131 132 4YZ 0.00006 0.00011 -0.00185 0.00056 -0.00129 133 15 C 1S 0.00002 -0.05308 0.04545 -0.05736 0.10448 134 2S 0.00055 0.09776 -0.09337 0.11105 -0.20765 135 2PX 0.00002 -0.05823 0.06316 0.05037 0.01764 136 2PY 0.00003 -0.00748 -0.03489 -0.01742 0.03396 137 2PZ 0.00020 0.02907 -0.03091 0.01519 0.01734 138 3S -0.00339 0.03693 0.01262 0.06911 -0.16440 139 3PX 0.00017 0.00427 -0.01611 0.00737 -0.00411 140 3PY 0.00090 -0.00319 -0.01274 -0.00447 0.01323 141 3PZ -0.00245 -0.00086 0.02260 -0.00119 0.00306 142 4XX 0.00008 0.00718 -0.00933 -0.00179 0.00526 143 4YY 0.00011 -0.00159 0.00862 0.00115 -0.00309 144 4ZZ 0.00008 -0.00274 0.00075 -0.00115 0.00365 145 4XY 0.00001 -0.00157 0.00513 0.00075 0.00161 146 4XZ -0.00001 -0.00775 0.00812 0.00458 0.00131 147 4YZ 0.00006 -0.00011 -0.00185 -0.00056 0.00129 148 16 H 1S 0.00000 0.02673 0.00000 -0.01412 0.06322 149 2S 0.00000 -0.00319 0.00000 0.00173 0.01394 150 17 H 1S 0.00007 0.01519 0.01734 0.02644 -0.06720 151 2S 0.00091 0.00001 -0.00341 0.00090 -0.01589 152 18 H 1S -0.00007 0.01519 -0.01734 0.02644 -0.06720 153 2S -0.00091 0.00001 0.00341 0.00090 -0.01589 154 19 H 1S 0.00000 0.02592 0.00000 -0.01765 0.06731 155 2S 0.00000 0.00184 0.00000 -0.00177 0.01692 156 20 H 1S -0.00024 0.00257 -0.00301 0.02732 0.03469 157 2S -0.00198 0.00205 -0.00262 -0.00004 0.00928 158 21 H 1S 0.00024 0.00257 0.00301 0.02732 0.03469 159 2S 0.00198 0.00205 0.00262 -0.00004 0.00928 160 22 O 1S 0.00001 -0.13097 -0.15109 0.02221 -0.00813 161 2S 0.00007 0.28233 0.32920 -0.04958 0.01914 162 2PX -0.00001 0.02490 0.03483 0.03471 -0.11623 163 2PY -0.00005 0.08266 0.05553 -0.02054 0.03971 164 2PZ -0.00002 0.00434 0.00022 -0.01504 0.07693 165 3S -0.00092 0.29062 0.35904 -0.05759 0.02178 166 3PX -0.00055 0.01363 0.03130 0.01525 -0.05223 167 3PY 0.00005 0.04970 0.03363 -0.01137 0.01889 168 3PZ 0.00007 0.00245 -0.00426 -0.00670 0.03508 169 4XX -0.00007 0.00099 0.00276 0.00346 -0.00604 170 4YY 0.00002 0.00591 -0.00184 -0.00250 0.00600 171 4ZZ 0.00004 -0.00629 -0.00650 0.00065 0.00041 172 4XY -0.00001 0.00032 0.00213 0.00331 -0.00909 173 4XZ -0.00004 -0.00610 -0.00647 -0.00013 0.00264 174 4YZ 0.00003 0.00363 0.00165 -0.00197 0.00683 175 23 O 1S -0.00001 -0.13097 0.15109 0.02221 -0.00813 176 2S -0.00007 0.28233 -0.32920 -0.04958 0.01913 177 2PX 0.00001 0.02490 -0.03483 0.03471 -0.11623 178 2PY -0.00005 -0.08266 0.05553 0.02054 -0.03971 179 2PZ 0.00002 0.00434 -0.00022 -0.01504 0.07693 180 3S 0.00092 0.29062 -0.35904 -0.05759 0.02178 181 3PX 0.00055 0.01363 -0.03130 0.01525 -0.05223 182 3PY 0.00005 -0.04970 0.03363 0.01137 -0.01889 183 3PZ -0.00007 0.00245 0.00426 -0.00670 0.03508 184 4XX 0.00007 0.00099 -0.00276 0.00346 -0.00604 185 4YY -0.00002 0.00591 0.00184 -0.00250 0.00600 186 4ZZ -0.00004 -0.00629 0.00650 0.00065 0.00041 187 4XY -0.00001 -0.00032 0.00213 -0.00331 0.00909 188 4XZ 0.00004 -0.00610 0.00647 -0.00013 0.00264 189 4YZ 0.00003 -0.00363 0.00165 0.00197 -0.00683 16 17 18 19 20 O O O O O Eigenvalues -- -0.74953 -0.74118 -0.64165 -0.61842 -0.59222 1 1 C 1S 0.04810 -0.11337 0.04832 0.00593 0.02808 2 2S -0.09335 0.21915 -0.09587 -0.01084 -0.05596 3 2PX 0.04185 0.00723 -0.06557 -0.00556 -0.06043 4 2PY 0.05989 0.07841 -0.05752 0.00781 -0.09330 5 2PZ -0.02154 -0.01338 0.01375 -0.01416 0.04105 6 3S -0.06013 0.16889 -0.09023 -0.01663 -0.04982 7 3PX 0.00070 0.00202 -0.01762 0.00254 -0.01772 8 3PY 0.01354 0.00513 -0.00522 0.00241 -0.02067 9 3PZ -0.00025 -0.00422 0.00112 -0.00650 0.01307 10 4XX -0.00508 -0.00426 0.00588 0.00108 0.00414 11 4YY 0.00453 0.00536 -0.00346 0.00053 -0.00170 12 4ZZ 0.00190 -0.01067 0.00294 -0.00105 0.00293 13 4XY -0.00353 -0.00300 0.00215 0.00056 0.00447 14 4XZ 0.00556 -0.00306 0.00125 0.00183 -0.00246 15 4YZ 0.00187 0.00120 -0.00159 0.00113 -0.00191 16 2 C 1S -0.04810 -0.11337 0.04832 -0.00593 0.02808 17 2S 0.09335 0.21915 -0.09587 0.01084 -0.05595 18 2PX -0.04185 0.00723 -0.06557 0.00556 -0.06043 19 2PY 0.05989 -0.07841 0.05752 0.00781 0.09330 20 2PZ 0.02154 -0.01338 0.01375 0.01416 0.04105 21 3S 0.06013 0.16889 -0.09023 0.01663 -0.04982 22 3PX -0.00070 0.00202 -0.01762 -0.00254 -0.01772 23 3PY 0.01354 -0.00513 0.00522 0.00241 0.02067 24 3PZ 0.00025 -0.00422 0.00112 0.00650 0.01307 25 4XX 0.00508 -0.00426 0.00588 -0.00108 0.00414 26 4YY -0.00453 0.00536 -0.00346 -0.00053 -0.00170 27 4ZZ -0.00190 -0.01067 0.00294 0.00105 0.00293 28 4XY -0.00353 0.00300 -0.00215 0.00056 -0.00447 29 4XZ -0.00556 -0.00306 0.00125 -0.00183 -0.00246 30 4YZ 0.00187 -0.00120 0.00159 0.00113 0.00191 31 3 C 1S -0.12156 0.00579 -0.04691 -0.00696 -0.08609 32 2S 0.23436 -0.01274 0.09359 0.01399 0.17571 33 2PX 0.00098 0.05472 -0.03983 0.05798 0.01209 34 2PY 0.00056 -0.00764 -0.00361 0.00149 0.08335 35 2PZ -0.00191 -0.07221 -0.03956 0.10274 0.00609 36 3S 0.20006 -0.00379 0.08972 0.01050 0.17560 37 3PX 0.00601 0.00767 -0.00243 0.01586 -0.00002 38 3PY -0.00236 -0.00746 -0.00205 0.00184 0.02832 39 3PZ -0.00438 -0.01396 -0.01116 0.03414 0.00006 40 4XX -0.00248 0.00476 -0.00424 -0.00544 -0.00468 41 4YY -0.00110 0.00071 0.00166 0.00016 0.00342 42 4ZZ -0.00124 -0.00570 -0.00341 0.00458 -0.00753 43 4XY -0.00027 -0.00532 0.00429 -0.00186 -0.00091 44 4XZ -0.00002 -0.00323 0.00299 -0.00543 -0.00108 45 4YZ 0.00004 0.00632 0.00248 -0.00352 -0.00160 46 4 C 1S -0.05624 0.10453 0.03461 -0.07898 0.03598 47 2S 0.10750 -0.19911 -0.06697 0.15819 -0.07265 48 2PX 0.00315 0.01209 -0.01382 0.00895 0.00910 49 2PY 0.05234 0.03589 0.02277 0.07876 0.06603 50 2PZ -0.04292 -0.00998 -0.04341 0.00836 -0.08112 51 3S 0.09127 -0.17733 -0.06885 0.15191 -0.07254 52 3PX -0.00019 0.00635 -0.00637 0.00250 0.00275 53 3PY 0.01556 0.00655 0.00548 0.02472 0.02152 54 3PZ -0.00670 -0.00058 -0.01042 0.00651 -0.02663 55 4XX 0.00009 0.00079 -0.00146 0.00425 -0.00251 56 4YY -0.00672 -0.00314 -0.00148 -0.00887 -0.00224 57 4ZZ 0.00612 0.00403 0.00490 0.00028 0.00722 58 4XY 0.00021 0.00006 0.00023 0.00069 0.00006 59 4XZ -0.00047 -0.00138 0.00012 -0.00051 -0.00087 60 4YZ -0.00318 -0.00170 -0.00147 0.00197 -0.00454 61 5 C 1S 0.05624 0.10453 0.03461 0.07898 0.03598 62 2S -0.10750 -0.19911 -0.06697 -0.15819 -0.07264 63 2PX -0.00315 0.01209 -0.01382 -0.00895 0.00910 64 2PY 0.05234 -0.03589 -0.02277 0.07876 -0.06603 65 2PZ 0.04292 -0.00998 -0.04341 -0.00836 -0.08112 66 3S -0.09127 -0.17733 -0.06886 -0.15191 -0.07254 67 3PX 0.00019 0.00635 -0.00637 -0.00250 0.00275 68 3PY 0.01556 -0.00655 -0.00548 0.02472 -0.02152 69 3PZ 0.00670 -0.00058 -0.01042 -0.00651 -0.02663 70 4XX -0.00009 0.00079 -0.00146 -0.00425 -0.00251 71 4YY 0.00672 -0.00314 -0.00148 0.00887 -0.00224 72 4ZZ -0.00612 0.00403 0.00490 -0.00028 0.00722 73 4XY 0.00021 -0.00006 -0.00023 0.00069 -0.00006 74 4XZ 0.00047 -0.00138 0.00012 0.00051 -0.00087 75 4YZ -0.00318 0.00170 0.00147 0.00197 0.00454 76 6 C 1S 0.12156 0.00579 -0.04691 0.00696 -0.08609 77 2S -0.23436 -0.01274 0.09359 -0.01399 0.17571 78 2PX -0.00098 0.05472 -0.03983 -0.05798 0.01209 79 2PY 0.00056 0.00764 0.00361 0.00149 -0.08335 80 2PZ 0.00190 -0.07221 -0.03956 -0.10274 0.00609 81 3S -0.20006 -0.00379 0.08972 -0.01050 0.17560 82 3PX -0.00601 0.00767 -0.00243 -0.01586 -0.00002 83 3PY -0.00236 0.00746 0.00205 0.00184 -0.02832 84 3PZ 0.00438 -0.01396 -0.01116 -0.03414 0.00006 85 4XX 0.00248 0.00476 -0.00424 0.00544 -0.00468 86 4YY 0.00110 0.00071 0.00166 -0.00016 0.00342 87 4ZZ 0.00124 -0.00570 -0.00341 -0.00458 -0.00753 88 4XY -0.00027 0.00532 -0.00429 -0.00186 0.00091 89 4XZ 0.00002 -0.00323 0.00299 0.00543 -0.00108 90 4YZ 0.00004 -0.00632 -0.00248 -0.00352 0.00160 91 7 H 1S -0.02936 0.06288 -0.04524 -0.00606 -0.02604 92 2S -0.00581 0.01353 -0.01526 -0.00361 -0.00937 93 8 H 1S 0.02936 0.06288 -0.04524 0.00606 -0.02604 94 2S 0.00581 0.01353 -0.01526 0.00361 -0.00937 95 9 H 1S 0.07730 -0.00546 0.03267 0.00568 0.10609 96 2S 0.01784 0.00025 0.00986 0.00192 0.04867 97 10 H 1S 0.03498 -0.05972 -0.03568 0.07645 -0.03387 98 2S 0.00615 -0.01454 -0.01366 0.02894 -0.01493 99 11 H 1S -0.03498 -0.05972 -0.03568 -0.07645 -0.03387 100 2S -0.00615 -0.01454 -0.01366 -0.02894 -0.01493 101 12 H 1S -0.07730 -0.00546 0.03267 -0.00568 0.10609 102 2S -0.01784 0.00025 0.00986 -0.00192 0.04867 103 13 C 1S 0.00000 -0.02066 -0.12144 0.00000 0.04204 104 2S 0.00000 0.04265 0.25762 0.00000 -0.08848 105 2PX 0.00000 -0.00628 -0.07174 0.00000 0.02170 106 2PY -0.05573 0.00000 0.00000 0.15579 0.00000 107 2PZ 0.00000 -0.00912 0.06353 0.00000 -0.01660 108 3S 0.00000 0.03372 0.23683 0.00000 -0.08965 109 3PX 0.00000 -0.00572 -0.02416 0.00000 0.00372 110 3PY -0.00728 0.00000 0.00000 0.03932 0.00000 111 3PZ 0.00000 0.00185 0.02853 0.00000 -0.00635 112 4XX 0.00000 -0.00161 0.00015 0.00000 -0.00273 113 4YY 0.00000 0.00072 -0.00981 0.00000 0.00875 114 4ZZ 0.00000 -0.00080 0.00033 0.00000 -0.00292 115 4XY -0.00454 0.00000 0.00000 0.00994 0.00000 116 4XZ 0.00000 -0.00009 0.00695 0.00000 0.00005 117 4YZ 0.00554 0.00000 0.00000 -0.01042 0.00000 118 14 C 1S 0.04893 0.01174 -0.03498 -0.08667 0.05227 119 2S -0.09507 -0.02317 0.06815 0.18237 -0.10827 120 2PX -0.05627 0.00980 0.13025 -0.01025 0.01784 121 2PY 0.04810 -0.00090 0.05588 -0.09180 -0.13802 122 2PZ -0.01851 -0.01894 -0.01805 -0.03075 0.08812 123 3S -0.08908 -0.02306 0.07730 0.16239 -0.10658 124 3PX -0.01144 0.00339 0.03425 0.00722 -0.00175 125 3PY 0.00603 -0.00027 0.01413 -0.02478 -0.04539 126 3PZ -0.00688 -0.00961 0.00145 -0.01955 0.02730 127 4XX -0.00125 0.00187 -0.00957 -0.00030 0.01143 128 4YY 0.00558 -0.00023 0.00296 -0.00999 -0.00460 129 4ZZ -0.00142 -0.00140 0.00102 0.00135 0.00091 130 4XY 0.00427 -0.00018 -0.00602 0.00243 0.00141 131 4XZ -0.00544 -0.00073 0.00856 -0.00135 0.00098 132 4YZ 0.00113 0.00010 0.00259 0.00326 -0.00527 133 15 C 1S -0.04893 0.01174 -0.03498 0.08667 0.05227 134 2S 0.09508 -0.02317 0.06815 -0.18238 -0.10827 135 2PX 0.05627 0.00980 0.13025 0.01025 0.01784 136 2PY 0.04810 0.00090 -0.05588 -0.09180 0.13802 137 2PZ 0.01851 -0.01894 -0.01805 0.03075 0.08812 138 3S 0.08908 -0.02306 0.07730 -0.16239 -0.10658 139 3PX 0.01144 0.00339 0.03425 -0.00722 -0.00175 140 3PY 0.00603 0.00027 -0.01413 -0.02478 0.04539 141 3PZ 0.00688 -0.00961 0.00145 0.01955 0.02730 142 4XX 0.00125 0.00187 -0.00957 0.00030 0.01143 143 4YY -0.00558 -0.00023 0.00296 0.00999 -0.00460 144 4ZZ 0.00142 -0.00140 0.00102 -0.00135 0.00091 145 4XY 0.00427 0.00018 0.00602 0.00243 -0.00141 146 4XZ 0.00544 -0.00073 0.00856 0.00135 0.00098 147 4YZ 0.00113 -0.00010 -0.00259 0.00326 0.00527 148 16 H 1S 0.00000 0.00753 0.11191 0.00000 -0.04286 149 2S 0.00000 -0.00558 0.03267 0.00000 -0.01827 150 17 H 1S -0.03207 -0.00076 0.02679 0.09268 -0.05623 151 2S -0.00705 -0.00153 0.00937 0.03276 -0.02445 152 18 H 1S 0.03207 -0.00076 0.02679 -0.09268 -0.05623 153 2S 0.00705 -0.00153 0.00937 -0.03276 -0.02445 154 19 H 1S 0.00000 0.01560 0.11432 0.00000 -0.04259 155 2S 0.00000 0.00255 0.03770 0.00000 -0.01675 156 20 H 1S 0.03448 -0.06651 -0.02294 0.07025 -0.03634 157 2S 0.00445 -0.01189 -0.00725 0.02789 -0.01468 158 21 H 1S -0.03448 -0.06651 -0.02294 -0.07025 -0.03634 159 2S -0.00445 -0.01189 -0.00725 -0.02789 -0.01468 160 22 O 1S -0.02482 -0.00418 0.05429 0.02185 -0.04099 161 2S 0.05569 0.00838 -0.12265 -0.05192 0.09499 162 2PX -0.04172 -0.02899 -0.09271 0.14133 0.01383 163 2PY 0.01993 0.01060 0.06022 -0.04557 -0.07348 164 2PZ 0.01568 0.00736 0.07681 -0.09934 0.01425 165 3S 0.07297 0.01695 -0.17588 -0.06203 0.13289 166 3PX -0.01587 -0.01087 -0.04335 0.06694 0.00148 167 3PY 0.00897 0.00657 0.02806 -0.01678 -0.03876 168 3PZ 0.00627 0.00158 0.03387 -0.04752 0.01125 169 4XX -0.00348 -0.00173 0.00054 0.00660 0.00099 170 4YY 0.00062 0.00117 0.00779 -0.00284 -0.00611 171 4ZZ -0.00083 -0.00062 0.00269 -0.00017 -0.00051 172 4XY -0.00154 -0.00195 -0.00497 0.00521 -0.00324 173 4XZ 0.00006 -0.00052 0.00012 -0.00337 0.00193 174 4YZ 0.00106 0.00078 0.00548 -0.00418 0.00166 175 23 O 1S 0.02482 -0.00418 0.05429 -0.02185 -0.04099 176 2S -0.05569 0.00838 -0.12265 0.05192 0.09499 177 2PX 0.04172 -0.02899 -0.09271 -0.14133 0.01383 178 2PY 0.01993 -0.01060 -0.06022 -0.04557 0.07348 179 2PZ -0.01568 0.00736 0.07681 0.09934 0.01425 180 3S -0.07297 0.01695 -0.17588 0.06203 0.13289 181 3PX 0.01587 -0.01087 -0.04335 -0.06694 0.00148 182 3PY 0.00897 -0.00657 -0.02806 -0.01678 0.03876 183 3PZ -0.00627 0.00158 0.03387 0.04752 0.01125 184 4XX 0.00348 -0.00173 0.00054 -0.00660 0.00099 185 4YY -0.00062 0.00117 0.00779 0.00284 -0.00611 186 4ZZ 0.00083 -0.00062 0.00269 0.00017 -0.00051 187 4XY -0.00154 0.00195 0.00497 0.00521 0.00324 188 4XZ -0.00006 -0.00052 0.00012 0.00337 0.00193 189 4YZ 0.00106 -0.00078 -0.00548 -0.00418 -0.00166 21 22 23 24 25 O O O O O Eigenvalues -- -0.58778 -0.52792 -0.50960 -0.49767 -0.48524 1 1 C 1S -0.08680 0.00192 -0.01393 -0.06733 0.00309 2 2S 0.17608 -0.00164 0.02936 0.13728 -0.00575 3 2PX -0.00252 -0.05362 0.13285 0.08686 0.08813 4 2PY -0.11931 0.07983 -0.02590 -0.09462 -0.14133 5 2PZ -0.00255 0.03544 -0.09304 -0.03261 -0.02302 6 3S 0.15593 -0.02330 0.03740 0.14574 -0.00522 7 3PX 0.00428 -0.01132 0.04035 0.03029 0.03072 8 3PY -0.04640 0.02425 -0.00916 -0.04287 -0.03660 9 3PZ -0.00537 0.00919 -0.03188 -0.00967 -0.00551 10 4XX 0.00428 -0.00097 0.00142 -0.00025 0.00261 11 4YY -0.00674 -0.00071 0.00272 -0.00552 0.00005 12 4ZZ -0.00483 -0.00031 -0.00228 -0.00273 0.00217 13 4XY -0.00272 -0.00171 -0.00065 -0.01124 0.00116 14 4XZ -0.00612 -0.00015 0.00020 -0.00434 -0.00274 15 4YZ 0.00164 0.00103 -0.00016 0.00482 -0.00045 16 2 C 1S 0.08680 0.00192 -0.01393 0.06733 0.00309 17 2S -0.17608 -0.00164 0.02936 -0.13728 -0.00575 18 2PX 0.00252 -0.05362 0.13285 -0.08686 0.08813 19 2PY -0.11931 -0.07983 0.02590 -0.09462 0.14133 20 2PZ 0.00255 0.03544 -0.09304 0.03261 -0.02302 21 3S -0.15593 -0.02331 0.03740 -0.14574 -0.00522 22 3PX -0.00428 -0.01132 0.04035 -0.03029 0.03072 23 3PY -0.04640 -0.02425 0.00916 -0.04287 0.03660 24 3PZ 0.00537 0.00919 -0.03188 0.00966 -0.00551 25 4XX -0.00428 -0.00097 0.00142 0.00025 0.00261 26 4YY 0.00674 -0.00071 0.00272 0.00552 0.00005 27 4ZZ 0.00483 -0.00031 -0.00228 0.00273 0.00217 28 4XY -0.00272 0.00171 0.00065 -0.01124 -0.00116 29 4XZ 0.00612 -0.00015 0.00020 0.00434 -0.00274 30 4YZ 0.00164 -0.00103 0.00016 0.00482 0.00045 31 3 C 1S 0.02370 0.00275 0.00959 -0.05892 -0.01621 32 2S -0.04979 -0.00781 -0.01410 0.12498 0.03877 33 2PX -0.10969 -0.02921 -0.09265 -0.08850 0.04483 34 2PY -0.00304 -0.12719 0.08291 0.04783 0.11454 35 2PZ 0.08941 0.02648 -0.01339 -0.02254 0.03729 36 3S -0.04739 -0.00122 -0.04784 0.13719 0.02722 37 3PX -0.03254 -0.00328 -0.02379 -0.03182 0.03921 38 3PY -0.00438 -0.06441 0.05304 0.03122 0.06626 39 3PZ 0.02757 0.01192 -0.00295 -0.01306 0.00293 40 4XX -0.00344 0.00053 0.00398 -0.00730 -0.00106 41 4YY -0.00153 -0.00033 -0.00026 0.00637 0.00344 42 4ZZ 0.00692 -0.00376 0.00048 -0.00606 -0.00080 43 4XY 0.00378 0.00127 0.00436 0.00285 0.00370 44 4XZ 0.00581 -0.00225 -0.00134 0.00425 -0.00176 45 4YZ -0.00313 0.00036 0.00013 0.00046 -0.00112 46 4 C 1S -0.07199 0.01424 0.00189 0.03852 0.00233 47 2S 0.14478 -0.02901 -0.00576 -0.07961 -0.00651 48 2PX -0.02128 -0.03933 -0.11805 -0.02358 0.03789 49 2PY 0.07233 -0.03947 0.03774 -0.03636 0.06817 50 2PZ 0.02724 -0.08529 0.04691 -0.07493 0.01056 51 3S 0.14911 -0.03732 0.00120 -0.08646 0.01328 52 3PX -0.00960 -0.01950 -0.05442 -0.00819 0.01053 53 3PY 0.02782 -0.01658 0.00937 -0.01715 0.02868 54 3PZ 0.01399 -0.03025 0.00739 -0.03402 0.00087 55 4XX 0.00468 -0.00351 0.00414 -0.00580 0.00165 56 4YY -0.00820 -0.00151 -0.00053 0.00512 -0.00055 57 4ZZ -0.00137 0.00264 -0.00205 0.00417 0.00111 58 4XY -0.00169 -0.00051 -0.00122 -0.00164 0.00118 59 4XZ 0.00192 -0.00047 -0.00071 0.00010 0.00146 60 4YZ 0.00331 0.00223 -0.00178 -0.00655 -0.00261 61 5 C 1S 0.07200 0.01424 0.00189 -0.03852 0.00233 62 2S -0.14478 -0.02901 -0.00576 0.07961 -0.00651 63 2PX 0.02128 -0.03933 -0.11805 0.02358 0.03789 64 2PY 0.07233 0.03947 -0.03774 -0.03637 -0.06817 65 2PZ -0.02724 -0.08529 0.04691 0.07493 0.01056 66 3S -0.14911 -0.03732 0.00120 0.08646 0.01328 67 3PX 0.00960 -0.01950 -0.05442 0.00819 0.01053 68 3PY 0.02782 0.01658 -0.00937 -0.01715 -0.02868 69 3PZ -0.01399 -0.03025 0.00739 0.03402 0.00087 70 4XX -0.00468 -0.00351 0.00414 0.00580 0.00165 71 4YY 0.00820 -0.00151 -0.00053 -0.00512 -0.00055 72 4ZZ 0.00137 0.00264 -0.00205 -0.00417 0.00111 73 4XY -0.00169 0.00051 0.00122 -0.00164 -0.00118 74 4XZ -0.00192 -0.00047 -0.00071 -0.00010 0.00146 75 4YZ 0.00331 -0.00223 0.00178 -0.00655 0.00261 76 6 C 1S -0.02370 0.00275 0.00959 0.05892 -0.01621 77 2S 0.04979 -0.00781 -0.01410 -0.12498 0.03877 78 2PX 0.10969 -0.02921 -0.09265 0.08850 0.04483 79 2PY -0.00304 0.12719 -0.08291 0.04783 -0.11454 80 2PZ -0.08941 0.02648 -0.01339 0.02254 0.03729 81 3S 0.04739 -0.00122 -0.04784 -0.13719 0.02722 82 3PX 0.03254 -0.00328 -0.02379 0.03182 0.03921 83 3PY -0.00438 0.06441 -0.05304 0.03122 -0.06626 84 3PZ -0.02757 0.01192 -0.00295 0.01306 0.00293 85 4XX 0.00344 0.00053 0.00398 0.00730 -0.00106 86 4YY 0.00153 -0.00033 -0.00026 -0.00637 0.00344 87 4ZZ -0.00692 -0.00376 0.00048 0.00606 -0.00080 88 4XY 0.00378 -0.00127 -0.00436 0.00285 -0.00370 89 4XZ -0.00581 -0.00225 -0.00134 -0.00425 -0.00176 90 4YZ -0.00313 -0.00036 -0.00013 0.00046 0.00112 91 7 H 1S 0.10298 -0.04949 0.08928 0.13639 0.08032 92 2S 0.04516 -0.03325 0.05826 0.08352 0.06149 93 8 H 1S -0.10298 -0.04949 0.08928 -0.13639 0.08032 94 2S -0.04516 -0.03325 0.05826 -0.08352 0.06149 95 9 H 1S -0.02242 -0.06738 0.03427 0.07902 0.07776 96 2S -0.00849 -0.03486 0.01615 0.03651 0.03871 97 10 H 1S 0.06656 -0.05731 -0.02870 -0.07270 0.03097 98 2S 0.02581 -0.03327 -0.01079 -0.04264 0.02393 99 11 H 1S -0.06656 -0.05731 -0.02870 0.07270 0.03097 100 2S -0.02581 -0.03327 -0.01079 0.04264 0.02393 101 12 H 1S 0.02242 -0.06738 0.03427 -0.07902 0.07776 102 2S 0.00849 -0.03486 0.01615 -0.03651 0.03871 103 13 C 1S 0.00000 0.01605 -0.01586 0.00000 -0.00976 104 2S 0.00000 -0.03541 0.03103 0.00000 0.02579 105 2PX 0.00000 0.18021 0.05658 0.00000 0.15923 106 2PY -0.10932 0.00000 0.00000 0.14968 0.00000 107 2PZ 0.00000 0.02076 0.24144 0.00000 -0.14636 108 3S 0.00000 -0.04063 0.04712 0.00000 0.00381 109 3PX 0.00000 0.07148 0.03495 0.00000 0.05361 110 3PY -0.02787 0.00000 0.00000 0.05314 0.00000 111 3PZ 0.00000 0.01720 0.08881 0.00000 -0.04927 112 4XX 0.00000 0.00031 0.00065 0.00000 0.00175 113 4YY 0.00000 0.00428 -0.00828 0.00000 0.00013 114 4ZZ 0.00000 -0.00186 0.00661 0.00000 -0.00196 115 4XY -0.00563 0.00000 0.00000 0.00708 0.00000 116 4XZ 0.00000 -0.00688 0.00570 0.00000 -0.01319 117 4YZ 0.00762 0.00000 0.00000 -0.00603 0.00000 118 14 C 1S 0.03676 0.01143 -0.01175 -0.00550 -0.00407 119 2S -0.07701 -0.02548 0.02353 0.01249 0.00644 120 2PX 0.04053 0.01146 0.00088 -0.13248 -0.06128 121 2PY 0.03930 0.10775 -0.05844 -0.00202 0.13223 122 2PZ -0.00798 0.18008 0.07004 -0.03917 0.01302 123 3S -0.07779 -0.02848 0.04260 0.00946 0.01660 124 3PX 0.01211 0.00702 0.01236 -0.04115 -0.02284 125 3PY 0.00971 0.03913 -0.02241 -0.00305 0.05530 126 3PZ -0.00272 0.07427 0.04026 -0.01403 0.01898 127 4XX 0.00215 0.00270 -0.00453 0.00409 0.00027 128 4YY 0.00453 -0.00063 -0.00026 -0.00263 0.00297 129 4ZZ -0.00191 -0.00495 0.00339 -0.00219 -0.00347 130 4XY -0.00402 -0.00024 0.00063 0.01094 -0.01190 131 4XZ 0.00155 -0.00249 -0.00341 -0.00770 -0.00303 132 4YZ 0.00029 0.00137 -0.00232 0.00229 0.00197 133 15 C 1S -0.03676 0.01143 -0.01175 0.00550 -0.00407 134 2S 0.07700 -0.02548 0.02353 -0.01249 0.00644 135 2PX -0.04053 0.01147 0.00087 0.13248 -0.06128 136 2PY 0.03931 -0.10775 0.05844 -0.00202 -0.13223 137 2PZ 0.00798 0.18008 0.07004 0.03917 0.01302 138 3S 0.07778 -0.02848 0.04260 -0.00946 0.01660 139 3PX -0.01211 0.00702 0.01236 0.04115 -0.02284 140 3PY 0.00971 -0.03913 0.02241 -0.00305 -0.05530 141 3PZ 0.00272 0.07427 0.04026 0.01403 0.01899 142 4XX -0.00214 0.00270 -0.00453 -0.00409 0.00027 143 4YY -0.00453 -0.00063 -0.00026 0.00263 0.00297 144 4ZZ 0.00191 -0.00495 0.00339 0.00219 -0.00347 145 4XY -0.00402 0.00024 -0.00063 0.01094 0.01190 146 4XZ -0.00155 -0.00249 -0.00341 0.00770 -0.00303 147 4YZ 0.00029 -0.00137 0.00232 0.00229 -0.00197 148 16 H 1S 0.00000 0.00360 0.14265 0.00000 -0.05778 149 2S 0.00000 -0.00364 0.09299 0.00000 -0.04821 150 17 H 1S -0.03105 -0.11307 -0.00969 0.02146 -0.02855 151 2S -0.01191 -0.06718 -0.00139 0.01537 -0.01616 152 18 H 1S 0.03105 -0.11307 -0.00969 -0.02146 -0.02855 153 2S 0.01191 -0.06718 -0.00139 -0.01537 -0.01616 154 19 H 1S 0.00000 -0.10020 -0.03667 0.00000 -0.05361 155 2S 0.00000 -0.05525 -0.02035 0.00000 -0.04368 156 20 H 1S 0.08121 -0.01896 0.07395 -0.04724 -0.00634 157 2S 0.03023 -0.01074 0.05477 -0.02151 -0.01478 158 21 H 1S -0.08121 -0.01896 0.07395 0.04724 -0.00634 159 2S -0.03023 -0.01074 0.05477 0.02151 -0.01478 160 22 O 1S -0.01289 0.00891 0.01125 -0.00523 0.03923 161 2S 0.03029 -0.01833 -0.02520 0.01133 -0.08527 162 2PX -0.10717 0.06656 0.12473 0.12576 -0.00212 163 2PY 0.03170 0.08480 -0.05531 -0.03907 0.22846 164 2PZ 0.05815 0.08952 0.08950 -0.12722 -0.00594 165 3S 0.04190 -0.03396 -0.04598 0.02450 -0.15268 166 3PX -0.05087 0.03797 0.06644 0.06090 0.00229 167 3PY 0.01343 0.04684 -0.03258 -0.01641 0.13398 168 3PZ 0.02490 0.04767 0.05485 -0.06573 -0.00777 169 4XX -0.00402 -0.00204 0.00464 0.00108 -0.00652 170 4YY 0.00203 0.00631 -0.00502 -0.00207 0.01879 171 4ZZ 0.00014 -0.00354 0.00360 -0.00028 -0.00414 172 4XY -0.00385 0.00932 0.00486 0.00445 0.00762 173 4XZ 0.00069 0.00573 0.00158 -0.00234 0.00270 174 4YZ 0.00255 0.00412 0.00727 -0.00490 -0.00272 175 23 O 1S 0.01289 0.00891 0.01125 0.00523 0.03923 176 2S -0.03029 -0.01833 -0.02520 -0.01133 -0.08527 177 2PX 0.10718 0.06656 0.12473 -0.12576 -0.00212 178 2PY 0.03170 -0.08480 0.05531 -0.03908 -0.22846 179 2PZ -0.05815 0.08952 0.08949 0.12722 -0.00594 180 3S -0.04190 -0.03396 -0.04598 -0.02451 -0.15268 181 3PX 0.05087 0.03797 0.06645 -0.06090 0.00229 182 3PY 0.01343 -0.04684 0.03258 -0.01641 -0.13398 183 3PZ -0.02490 0.04767 0.05485 0.06573 -0.00777 184 4XX 0.00402 -0.00204 0.00464 -0.00108 -0.00652 185 4YY -0.00203 0.00631 -0.00502 0.00207 0.01879 186 4ZZ -0.00014 -0.00354 0.00360 0.00028 -0.00414 187 4XY -0.00385 -0.00932 -0.00486 0.00445 -0.00762 188 4XZ -0.00069 0.00573 0.00158 0.00234 0.00270 189 4YZ 0.00255 -0.00412 -0.00727 -0.00490 0.00272 26 27 28 29 30 O O O O O Eigenvalues -- -0.44840 -0.43792 -0.43331 -0.40529 -0.40502 1 1 C 1S 0.00047 0.00553 -0.00299 -0.01845 -0.02408 2 2S -0.00185 -0.01067 0.00467 0.04245 0.04727 3 2PX -0.06926 0.00727 -0.11620 -0.08778 0.03079 4 2PY -0.00768 0.00197 0.00447 0.24202 -0.02061 5 2PZ 0.08186 0.01943 -0.02986 0.06756 -0.03696 6 3S 0.01073 -0.01972 0.01987 0.03756 0.11671 7 3PX -0.02653 -0.00135 -0.05414 -0.02867 -0.00888 8 3PY -0.00404 -0.01055 -0.00178 0.07219 0.01488 9 3PZ 0.03805 0.01495 -0.01915 0.02558 -0.00625 10 4XX -0.00264 -0.00171 0.00206 -0.01079 0.00537 11 4YY -0.00067 0.00257 -0.00009 0.00624 -0.00539 12 4ZZ 0.00219 0.00134 -0.00384 -0.00287 -0.00224 13 4XY 0.00156 0.00080 0.00014 0.00347 -0.00627 14 4XZ -0.00050 -0.00178 0.00362 0.00389 -0.00225 15 4YZ 0.00057 -0.00221 -0.00252 -0.00181 0.00484 16 2 C 1S 0.00047 -0.00553 -0.00299 -0.01845 0.02407 17 2S -0.00185 0.01067 0.00467 0.04247 -0.04725 18 2PX -0.06926 -0.00727 -0.11620 -0.08777 -0.03082 19 2PY 0.00768 0.00197 -0.00447 -0.24202 -0.02070 20 2PZ 0.08186 -0.01943 -0.02986 0.06755 0.03698 21 3S 0.01073 0.01972 0.01987 0.03760 -0.11670 22 3PX -0.02653 0.00135 -0.05414 -0.02867 0.00887 23 3PY 0.00404 -0.01055 0.00178 -0.07220 0.01486 24 3PZ 0.03805 -0.01495 -0.01915 0.02558 0.00626 25 4XX -0.00264 0.00171 0.00206 -0.01079 -0.00538 26 4YY -0.00067 -0.00257 -0.00009 0.00624 0.00539 27 4ZZ 0.00219 -0.00134 -0.00384 -0.00287 0.00224 28 4XY -0.00156 0.00080 -0.00014 -0.00346 -0.00627 29 4XZ -0.00050 0.00178 0.00362 0.00389 0.00225 30 4YZ -0.00057 -0.00221 0.00252 0.00181 0.00484 31 3 C 1S 0.00531 0.02502 0.00260 -0.00536 -0.00531 32 2S -0.00716 -0.05345 -0.00416 0.00963 0.00326 33 2PX 0.11292 -0.02022 0.02038 0.03153 0.12994 34 2PY 0.00944 -0.06773 0.01702 0.08603 0.19106 35 2PZ -0.00013 -0.08174 -0.14125 0.06299 0.03650 36 3S -0.03391 -0.06857 -0.01726 0.02249 0.04062 37 3PX 0.04331 0.00352 0.00101 0.00029 0.07185 38 3PY 0.01911 -0.02682 0.01806 0.03079 0.04346 39 3PZ 0.00675 -0.04519 -0.05047 0.03074 0.01207 40 4XX 0.00163 0.00063 -0.00137 -0.00310 -0.00925 41 4YY 0.00023 -0.00645 0.00056 0.00586 0.01192 42 4ZZ -0.00001 0.00795 0.00181 -0.00053 -0.00289 43 4XY -0.00576 -0.00020 -0.00160 -0.00726 -0.00383 44 4XZ 0.00291 0.00391 -0.00179 -0.00347 0.00152 45 4YZ 0.00022 0.00265 0.00665 0.00333 -0.00166 46 4 C 1S 0.00676 -0.02385 -0.00001 0.00818 0.00891 47 2S -0.01463 0.04802 -0.00003 -0.02003 -0.01308 48 2PX 0.19606 -0.00115 -0.06340 -0.12171 0.12537 49 2PY 0.01733 0.01899 0.00650 0.15801 0.01031 50 2PZ 0.03127 0.08494 0.14635 0.01851 0.02679 51 3S -0.02381 0.07544 -0.00426 -0.01811 -0.06426 52 3PX 0.08895 0.00358 -0.02870 -0.04797 0.06369 53 3PY -0.00077 0.01082 0.00069 0.07065 0.03554 54 3PZ 0.00396 0.03436 0.06395 0.01485 0.02333 55 4XX 0.00150 0.00442 0.00599 0.00537 -0.00071 56 4YY -0.00120 -0.00372 0.00023 -0.00386 0.00429 57 4ZZ 0.00034 -0.00232 -0.00303 0.00046 -0.00226 58 4XY 0.00238 -0.00022 -0.00061 -0.00132 0.00881 59 4XZ 0.00525 0.00059 -0.00238 -0.00777 0.00171 60 4YZ -0.00023 0.00687 0.00038 -0.00183 -0.00160 61 5 C 1S 0.00676 0.02385 -0.00001 0.00818 -0.00890 62 2S -0.01463 -0.04802 -0.00003 -0.02003 0.01307 63 2PX 0.19606 0.00116 -0.06340 -0.12167 -0.12541 64 2PY -0.01733 0.01899 -0.00650 -0.15802 0.01025 65 2PZ 0.03127 -0.08494 0.14635 0.01851 -0.02678 66 3S -0.02381 -0.07544 -0.00425 -0.01813 0.06426 67 3PX 0.08895 -0.00358 -0.02870 -0.04794 -0.06371 68 3PY 0.00077 0.01082 -0.00070 -0.07066 0.03552 69 3PZ 0.00396 -0.03436 0.06395 0.01486 -0.02332 70 4XX 0.00150 -0.00442 0.00599 0.00537 0.00071 71 4YY -0.00120 0.00372 0.00023 -0.00386 -0.00429 72 4ZZ 0.00034 0.00232 -0.00303 0.00046 0.00226 73 4XY -0.00238 -0.00022 0.00061 0.00132 0.00881 74 4XZ 0.00525 -0.00059 -0.00238 -0.00777 -0.00171 75 4YZ 0.00023 0.00687 -0.00038 0.00183 -0.00160 76 6 C 1S 0.00531 -0.02502 0.00260 -0.00537 0.00531 77 2S -0.00716 0.05345 -0.00416 0.00964 -0.00326 78 2PX 0.11292 0.02022 0.02038 0.03157 -0.12993 79 2PY -0.00944 -0.06773 -0.01702 -0.08609 0.19103 80 2PZ -0.00013 0.08174 -0.14125 0.06301 -0.03647 81 3S -0.03391 0.06857 -0.01726 0.02250 -0.04062 82 3PX 0.04331 -0.00352 0.00101 0.00032 -0.07185 83 3PY -0.01911 -0.02682 -0.01806 -0.03080 0.04345 84 3PZ 0.00675 0.04519 -0.05047 0.03075 -0.01206 85 4XX 0.00163 -0.00063 -0.00137 -0.00310 0.00925 86 4YY 0.00023 0.00645 0.00056 0.00587 -0.01191 87 4ZZ -0.00001 -0.00795 0.00181 -0.00053 0.00289 88 4XY 0.00576 -0.00020 0.00160 0.00726 -0.00383 89 4XZ 0.00291 -0.00391 -0.00179 -0.00347 -0.00152 90 4YZ -0.00022 0.00265 -0.00665 -0.00333 -0.00166 91 7 H 1S -0.04576 -0.00747 -0.04347 -0.12475 0.06179 92 2S -0.03420 -0.00479 -0.03459 -0.11820 0.05508 93 8 H 1S -0.04576 0.00747 -0.04347 -0.12473 -0.06183 94 2S -0.03420 0.00479 -0.03459 -0.11818 -0.05512 95 9 H 1S 0.00217 -0.06603 0.00938 0.06083 0.13087 96 2S -0.00142 -0.04757 0.00408 0.04799 0.12219 97 10 H 1S 0.09539 0.05292 0.01713 -0.02853 0.06370 98 2S 0.07444 0.03267 0.01310 -0.03042 0.04803 99 11 H 1S 0.09539 -0.05291 0.01713 -0.02851 -0.06371 100 2S 0.07445 -0.03267 0.01310 -0.03040 -0.04804 101 12 H 1S 0.00217 0.06603 0.00938 0.06088 -0.13085 102 2S -0.00142 0.04757 0.00408 0.04803 -0.12217 103 13 C 1S -0.01512 0.00000 0.02141 -0.01400 0.00000 104 2S 0.03012 0.00000 -0.04553 0.02961 0.00001 105 2PX 0.13736 0.00000 0.26597 -0.01357 0.00000 106 2PY 0.00000 0.17893 0.00000 0.00001 -0.05079 107 2PZ 0.27150 0.00000 -0.06294 -0.00057 0.00000 108 3S 0.04705 0.00000 -0.05356 0.03367 0.00001 109 3PX 0.05190 0.00000 0.10824 0.00442 0.00000 110 3PY 0.00000 0.07844 0.00000 0.00000 -0.01916 111 3PZ 0.11499 0.00000 -0.02694 -0.01079 0.00000 112 4XX -0.00568 0.00000 -0.01917 0.00524 0.00000 113 4YY -0.00818 0.00000 0.02547 -0.01282 0.00000 114 4ZZ 0.01199 0.00000 -0.00686 0.00640 0.00000 115 4XY 0.00000 0.00305 0.00000 0.00000 -0.00996 116 4XZ 0.00013 0.00000 -0.00608 -0.00308 0.00000 117 4YZ 0.00000 -0.01061 0.00000 0.00000 -0.00536 118 14 C 1S -0.00333 0.04252 0.01434 0.00872 -0.02423 119 2S 0.00766 -0.08882 -0.03370 -0.01770 0.05149 120 2PX -0.07871 -0.12518 0.13142 -0.12598 0.09209 121 2PY -0.01220 0.03973 -0.01982 -0.02164 -0.00076 122 2PZ -0.05493 0.19690 -0.08915 -0.04364 0.15679 123 3S 0.01249 -0.12346 -0.03970 -0.03578 0.09522 124 3PX -0.01614 -0.05507 0.06768 -0.05462 0.04800 125 3PY -0.00631 0.00673 -0.00383 -0.00440 0.03862 126 3PZ -0.02228 0.07201 -0.04183 -0.03295 0.06225 127 4XX -0.00018 0.01162 -0.00107 0.00381 -0.00091 128 4YY -0.00008 0.00458 -0.00096 -0.00172 -0.00617 129 4ZZ 0.00208 -0.00940 0.00370 0.00029 0.00176 130 4XY 0.00096 0.00950 -0.00403 -0.00350 -0.00405 131 4XZ -0.00687 -0.00718 0.00009 -0.00343 0.00050 132 4YZ -0.00030 -0.01558 0.00178 -0.00064 -0.00701 133 15 C 1S -0.00333 -0.04252 0.01434 0.00871 0.02423 134 2S 0.00766 0.08882 -0.03370 -0.01768 -0.05149 135 2PX -0.07871 0.12518 0.13142 -0.12595 -0.09213 136 2PY 0.01220 0.03973 0.01982 0.02165 -0.00075 137 2PZ -0.05493 -0.19690 -0.08915 -0.04358 -0.15681 138 3S 0.01249 0.12346 -0.03970 -0.03574 -0.09523 139 3PX -0.01614 0.05507 0.06768 -0.05461 -0.04802 140 3PY 0.00631 0.00673 0.00383 0.00438 0.03862 141 3PZ -0.02228 -0.07201 -0.04183 -0.03293 -0.06227 142 4XX -0.00018 -0.01162 -0.00107 0.00381 0.00091 143 4YY -0.00008 -0.00458 -0.00096 -0.00173 0.00617 144 4ZZ 0.00208 0.00940 0.00370 0.00029 -0.00176 145 4XY -0.00096 0.00950 0.00403 0.00350 -0.00405 146 4XZ -0.00687 0.00718 0.00009 -0.00343 -0.00050 147 4YZ 0.00030 -0.01558 -0.00178 0.00064 -0.00701 148 16 H 1S 0.16728 0.00000 -0.04149 0.02651 0.00000 149 2S 0.10422 0.00000 -0.02009 0.03087 0.00001 150 17 H 1S 0.03380 -0.16408 0.04265 0.01743 -0.06121 151 2S 0.02155 -0.11997 0.03534 0.00726 -0.05578 152 18 H 1S 0.03380 0.16408 0.04265 0.01741 0.06122 153 2S 0.02155 0.11997 0.03534 0.00724 0.05579 154 19 H 1S -0.09266 0.00000 -0.17270 0.02627 0.00000 155 2S -0.07351 0.00000 -0.12727 0.01862 0.00000 156 20 H 1S -0.08063 0.04793 0.07125 0.09673 -0.06803 157 2S -0.03916 0.03039 0.05991 0.07830 -0.06028 158 21 H 1S -0.08063 -0.04793 0.07125 0.09671 0.06806 159 2S -0.03916 -0.03039 0.05991 0.07828 0.06030 160 22 O 1S 0.00558 -0.01436 -0.02066 0.02300 0.01430 161 2S -0.01332 0.03279 0.04508 -0.05078 -0.03332 162 2PX 0.11745 0.20761 -0.13552 0.06634 0.08327 163 2PY -0.01220 -0.05787 0.03933 0.08510 0.05065 164 2PZ 0.05100 -0.05554 0.12888 -0.08996 0.15657 165 3S -0.01649 0.06465 0.09544 -0.09705 -0.05120 166 3PX 0.06852 0.10967 -0.06697 0.04223 0.06326 167 3PY -0.00118 -0.02787 0.01682 0.05560 0.02933 168 3PZ 0.03086 -0.01954 0.07109 -0.05491 0.09971 169 4XX -0.00168 0.00293 -0.00949 -0.00065 0.00430 170 4YY -0.00119 -0.00269 0.00216 0.00603 0.00039 171 4ZZ 0.00395 -0.00445 -0.00011 0.00023 -0.00257 172 4XY 0.00691 0.00696 -0.00363 0.00357 0.00468 173 4XZ -0.00180 0.00388 0.00299 -0.00134 0.00495 174 4YZ 0.00559 -0.00214 0.00623 -0.00429 0.00591 175 23 O 1S 0.00558 0.01436 -0.02066 0.02301 -0.01429 176 2S -0.01332 -0.03279 0.04509 -0.05079 0.03330 177 2PX 0.11745 -0.20761 -0.13552 0.06636 -0.08325 178 2PY 0.01220 -0.05787 -0.03933 -0.08512 0.05062 179 2PZ 0.05100 0.05554 0.12888 -0.08990 -0.15660 180 3S -0.01649 -0.06465 0.09544 -0.09707 0.05117 181 3PX 0.06852 -0.10967 -0.06697 0.04225 -0.06324 182 3PY 0.00118 -0.02787 -0.01682 -0.05561 0.02931 183 3PZ 0.03086 0.01954 0.07109 -0.05488 -0.09973 184 4XX -0.00168 -0.00293 -0.00949 -0.00065 -0.00430 185 4YY -0.00119 0.00269 0.00216 0.00603 -0.00039 186 4ZZ 0.00395 0.00445 -0.00011 0.00023 0.00257 187 4XY -0.00691 0.00696 0.00363 -0.00357 0.00467 188 4XZ -0.00180 -0.00388 0.00299 -0.00134 -0.00495 189 4YZ -0.00559 -0.00214 -0.00623 0.00429 0.00591 31 32 33 34 35 O O O O O Eigenvalues -- -0.39498 -0.38604 -0.37601 -0.35189 -0.33602 1 1 C 1S -0.00291 -0.00774 0.00914 0.00048 0.00817 2 2S 0.00629 0.01828 -0.02114 -0.00341 -0.01269 3 2PX -0.00747 -0.15588 0.15889 -0.00975 0.03948 4 2PY 0.12175 0.01340 0.19375 -0.10843 0.00342 5 2PZ -0.06066 0.10278 -0.03392 0.04767 -0.01611 6 3S 0.00438 0.05429 -0.03722 0.01806 -0.06578 7 3PX -0.00307 -0.04372 0.07157 -0.01190 0.03960 8 3PY 0.03983 0.03822 0.07472 -0.04380 -0.00825 9 3PZ -0.02930 0.03640 -0.01174 0.02535 -0.01334 10 4XX -0.00102 0.00148 -0.00510 0.00329 -0.00146 11 4YY 0.00247 -0.00776 0.00249 -0.00302 0.00263 12 4ZZ -0.00364 0.00285 0.00209 0.00098 0.00097 13 4XY 0.00029 0.01040 0.00103 -0.00190 -0.00220 14 4XZ 0.00481 -0.00268 0.00215 -0.00291 0.00126 15 4YZ -0.00201 -0.00703 0.00048 0.00046 0.00107 16 2 C 1S -0.00291 0.00774 0.00914 0.00048 -0.00817 17 2S 0.00629 -0.01828 -0.02114 -0.00341 0.01269 18 2PX -0.00747 0.15588 0.15889 -0.00975 -0.03948 19 2PY -0.12175 0.01340 -0.19375 0.10843 0.00342 20 2PZ -0.06066 -0.10278 -0.03392 0.04767 0.01611 21 3S 0.00438 -0.05429 -0.03722 0.01806 0.06578 22 3PX -0.00307 0.04372 0.07157 -0.01190 -0.03960 23 3PY -0.03983 0.03822 -0.07472 0.04380 -0.00825 24 3PZ -0.02930 -0.03640 -0.01174 0.02535 0.01334 25 4XX -0.00102 -0.00148 -0.00510 0.00329 0.00146 26 4YY 0.00247 0.00776 0.00249 -0.00302 -0.00263 27 4ZZ -0.00364 -0.00285 0.00209 0.00098 -0.00097 28 4XY -0.00029 0.01040 -0.00103 0.00190 -0.00220 29 4XZ 0.00481 0.00268 0.00215 -0.00291 -0.00126 30 4YZ 0.00201 -0.00703 -0.00048 -0.00046 0.00107 31 3 C 1S 0.00444 0.02481 -0.00006 0.00270 -0.00974 32 2S -0.00908 -0.06005 -0.00117 -0.00468 0.02197 33 2PX -0.10844 -0.11485 -0.14364 0.09074 0.01178 34 2PY 0.03424 0.24381 0.02945 -0.07010 -0.07364 35 2PZ -0.08883 -0.02964 0.16434 0.07894 0.00475 36 3S -0.01824 -0.07662 -0.00294 -0.01749 0.03245 37 3PX -0.04371 -0.06577 -0.06468 0.03748 -0.02842 38 3PY 0.01314 0.07823 0.01071 -0.03540 -0.03578 39 3PZ -0.02123 -0.01572 0.07051 0.06558 0.00042 40 4XX 0.00178 -0.00355 -0.00703 0.00059 -0.00088 41 4YY 0.00132 0.01184 0.00188 -0.00560 -0.00371 42 4ZZ -0.00134 -0.00438 0.00534 0.00355 0.00223 43 4XY 0.00236 0.00441 0.00164 0.00278 -0.00115 44 4XZ 0.00597 -0.00081 0.00858 -0.00483 -0.00399 45 4YZ 0.00847 -0.00038 -0.00321 0.00600 0.00027 46 4 C 1S 0.01172 0.00888 -0.00449 0.01271 -0.00463 47 2S -0.02410 -0.01640 0.00877 -0.02565 0.01169 48 2PX 0.13386 -0.13732 0.08434 -0.03903 -0.12500 49 2PY 0.11764 0.01533 0.09155 0.25823 -0.00141 50 2PZ 0.16576 0.09909 -0.13567 -0.00290 -0.04301 51 3S -0.04536 -0.05492 0.01742 -0.06213 0.00902 52 3PX 0.05924 -0.06547 0.04430 -0.01997 -0.04662 53 3PY 0.05089 0.03090 0.04570 0.11829 -0.00210 54 3PZ 0.08341 0.03897 -0.07058 0.00277 -0.01651 55 4XX 0.00765 0.00370 -0.00391 0.00767 -0.00050 56 4YY -0.00342 0.00508 -0.00163 -0.00901 -0.00152 57 4ZZ 0.00079 -0.00684 0.00350 0.00526 0.00144 58 4XY 0.00063 -0.00904 0.00003 0.00010 -0.00838 59 4XZ 0.01164 -0.00199 0.00638 -0.00446 -0.00724 60 4YZ -0.00003 0.00214 -0.00125 0.00196 -0.00149 61 5 C 1S 0.01172 -0.00888 -0.00449 0.01271 0.00463 62 2S -0.02410 0.01640 0.00877 -0.02565 -0.01169 63 2PX 0.13386 0.13732 0.08434 -0.03903 0.12500 64 2PY -0.11764 0.01533 -0.09155 -0.25823 -0.00141 65 2PZ 0.16576 -0.09909 -0.13567 -0.00290 0.04301 66 3S -0.04536 0.05492 0.01742 -0.06213 -0.00902 67 3PX 0.05924 0.06547 0.04430 -0.01997 0.04662 68 3PY -0.05089 0.03090 -0.04570 -0.11829 -0.00210 69 3PZ 0.08341 -0.03897 -0.07058 0.00277 0.01651 70 4XX 0.00765 -0.00370 -0.00391 0.00767 0.00050 71 4YY -0.00342 -0.00508 -0.00163 -0.00901 0.00152 72 4ZZ 0.00079 0.00684 0.00350 0.00526 -0.00144 73 4XY -0.00063 -0.00904 -0.00003 -0.00010 -0.00838 74 4XZ 0.01164 0.00199 0.00638 -0.00446 0.00724 75 4YZ 0.00003 0.00214 0.00125 -0.00196 -0.00149 76 6 C 1S 0.00444 -0.02481 -0.00006 0.00270 0.00974 77 2S -0.00908 0.06005 -0.00117 -0.00468 -0.02197 78 2PX -0.10844 0.11485 -0.14364 0.09074 -0.01178 79 2PY -0.03424 0.24381 -0.02945 0.07010 -0.07364 80 2PZ -0.08883 0.02964 0.16434 0.07894 -0.00475 81 3S -0.01824 0.07662 -0.00294 -0.01749 -0.03245 82 3PX -0.04371 0.06577 -0.06468 0.03748 0.02842 83 3PY -0.01314 0.07823 -0.01071 0.03540 -0.03578 84 3PZ -0.02123 0.01572 0.07051 0.06558 -0.00042 85 4XX 0.00178 0.00355 -0.00703 0.00059 0.00088 86 4YY 0.00132 -0.01184 0.00188 -0.00560 0.00371 87 4ZZ -0.00134 0.00438 0.00534 0.00355 -0.00223 88 4XY -0.00236 0.00441 -0.00164 -0.00278 -0.00115 89 4XZ 0.00597 0.00081 0.00858 -0.00483 0.00399 90 4YZ -0.00847 -0.00038 0.00321 -0.00600 0.00027 91 7 H 1S -0.03175 -0.10275 -0.00081 0.02687 0.01575 92 2S -0.03203 -0.09815 -0.00302 0.02973 0.01317 93 8 H 1S -0.03175 0.10275 -0.00081 0.02687 -0.01575 94 2S -0.03203 0.09815 -0.00302 0.02973 -0.01317 95 9 H 1S 0.01694 0.13439 0.01672 -0.05255 -0.04044 96 2S 0.01625 0.13900 0.01507 -0.03884 -0.03359 97 10 H 1S 0.13929 -0.04092 0.02356 0.02837 -0.08315 98 2S 0.12387 -0.02957 0.02036 0.03246 -0.08765 99 11 H 1S 0.13929 0.04092 0.02356 0.02837 0.08315 100 2S 0.12387 0.02957 0.02036 0.03246 0.08765 101 12 H 1S 0.01694 -0.13439 0.01672 -0.05255 0.04044 102 2S 0.01626 -0.13900 0.01507 -0.03884 0.03359 103 13 C 1S -0.00129 0.00000 0.00192 0.03047 0.00000 104 2S 0.00269 0.00000 -0.00280 -0.07517 0.00000 105 2PX -0.12025 0.00000 0.12938 -0.06179 0.00000 106 2PY 0.00000 0.01989 0.00000 0.00000 -0.17261 107 2PZ -0.07519 0.00000 -0.03088 0.07701 0.00000 108 3S 0.00129 0.00000 0.01045 -0.08404 0.00000 109 3PX -0.05270 0.00000 0.04851 -0.03510 0.00000 110 3PY 0.00000 0.02158 0.00000 0.00000 -0.00578 111 3PZ -0.01797 0.00000 -0.00512 0.02983 0.00000 112 4XX 0.01082 0.00000 -0.01345 -0.00546 0.00000 113 4YY -0.00269 0.00000 0.01780 0.00919 0.00000 114 4ZZ -0.00829 0.00000 -0.00582 -0.00033 0.00000 115 4XY 0.00000 0.00104 0.00000 0.00000 -0.02204 116 4XZ 0.00189 0.00000 -0.00062 0.00546 0.00000 117 4YZ 0.00000 0.00306 0.00000 0.00000 0.00835 118 14 C 1S -0.01766 -0.00739 -0.00527 -0.00793 -0.02963 119 2S 0.03806 0.00981 0.00931 0.01707 0.06292 120 2PX 0.07246 -0.01006 0.09493 0.01582 -0.07552 121 2PY 0.02196 0.02565 -0.01983 0.23416 0.00787 122 2PZ 0.17627 0.01167 -0.08712 -0.02021 0.04083 123 3S 0.06379 0.07010 0.01697 0.04376 0.12014 124 3PX 0.04754 0.00275 0.03481 0.01042 0.02218 125 3PY 0.00122 0.03890 -0.00941 0.09427 0.04008 126 3PZ 0.07410 0.00487 -0.03604 -0.01500 0.01504 127 4XX 0.00182 0.00809 -0.01365 -0.00705 0.00277 128 4YY 0.00275 -0.00640 0.00154 0.00967 -0.00732 129 4ZZ -0.01013 -0.00178 0.01162 -0.00434 0.00213 130 4XY -0.00003 0.00379 -0.00201 0.00663 -0.00516 131 4XZ -0.00031 0.00138 0.00569 0.00342 -0.00839 132 4YZ -0.00200 0.00178 0.00013 -0.00202 0.00085 133 15 C 1S -0.01766 0.00739 -0.00527 -0.00793 0.02963 134 2S 0.03806 -0.00981 0.00931 0.01707 -0.06292 135 2PX 0.07246 0.01006 0.09493 0.01582 0.07552 136 2PY -0.02196 0.02565 0.01983 -0.23416 0.00787 137 2PZ 0.17627 -0.01167 -0.08712 -0.02021 -0.04083 138 3S 0.06379 -0.07010 0.01697 0.04376 -0.12014 139 3PX 0.04754 -0.00275 0.03481 0.01042 -0.02218 140 3PY -0.00122 0.03890 0.00941 -0.09427 0.04008 141 3PZ 0.07410 -0.00487 -0.03604 -0.01500 -0.01504 142 4XX 0.00182 -0.00809 -0.01365 -0.00705 -0.00277 143 4YY 0.00275 0.00640 0.00154 0.00967 0.00732 144 4ZZ -0.01013 0.00178 0.01162 -0.00434 -0.00213 145 4XY 0.00003 0.00379 0.00200 -0.00663 -0.00516 146 4XZ -0.00031 -0.00138 0.00569 0.00342 0.00839 147 4YZ 0.00200 0.00178 -0.00013 0.00202 0.00085 148 16 H 1S -0.06106 0.00000 -0.02503 0.01308 0.00000 149 2S -0.06766 0.00000 -0.03703 0.03013 0.00000 150 17 H 1S -0.09117 -0.00854 0.07024 -0.03952 0.00774 151 2S -0.08733 -0.01180 0.06425 -0.04274 -0.00686 152 18 H 1S -0.09117 0.00854 0.07024 -0.03952 -0.00774 153 2S -0.08733 0.01180 0.06425 -0.04274 0.00686 154 19 H 1S 0.08910 0.00000 -0.08662 -0.01266 0.00000 155 2S 0.07466 0.00000 -0.07724 -0.00128 0.00000 156 20 H 1S -0.01495 0.09821 -0.05968 0.07605 0.06770 157 2S -0.01329 0.08921 -0.04894 0.08230 0.07204 158 21 H 1S -0.01495 -0.09821 -0.05968 0.07605 -0.06770 159 2S -0.01329 -0.08921 -0.04894 0.08230 -0.07204 160 22 O 1S 0.00138 -0.00416 -0.00727 -0.02959 0.03475 161 2S -0.00585 0.01117 0.01658 0.05703 -0.06983 162 2PX 0.04271 0.00963 -0.12415 -0.08501 0.13664 163 2PY -0.01444 0.02988 -0.01066 -0.16098 0.35790 164 2PZ 0.02630 -0.06346 0.11088 0.02845 0.07886 165 3S 0.00476 0.01743 0.02822 0.14752 -0.13338 166 3PX 0.02690 -0.00062 -0.07228 -0.05603 0.09825 167 3PY -0.00325 0.02030 -0.01675 -0.10749 0.24264 168 3PZ 0.01511 -0.04169 0.07024 0.02258 0.05436 169 4XX 0.00570 -0.00063 -0.00311 -0.00360 0.00277 170 4YY -0.00149 0.00158 -0.00035 -0.01249 0.01629 171 4ZZ -0.00609 -0.00074 0.00231 -0.00014 -0.00153 172 4XY 0.00101 0.00139 -0.00543 -0.00059 0.01121 173 4XZ 0.00198 -0.00128 0.00141 -0.00030 0.00015 174 4YZ -0.00019 -0.00202 0.00510 -0.00159 0.00352 175 23 O 1S 0.00138 0.00416 -0.00727 -0.02959 -0.03475 176 2S -0.00585 -0.01117 0.01658 0.05703 0.06983 177 2PX 0.04271 -0.00963 -0.12415 -0.08501 -0.13664 178 2PY 0.01444 0.02988 0.01066 0.16098 0.35790 179 2PZ 0.02630 0.06346 0.11088 0.02845 -0.07886 180 3S 0.00476 -0.01743 0.02822 0.14752 0.13338 181 3PX 0.02690 0.00062 -0.07228 -0.05603 -0.09825 182 3PY 0.00325 0.02030 0.01675 0.10749 0.24264 183 3PZ 0.01511 0.04169 0.07024 0.02258 -0.05436 184 4XX 0.00570 0.00063 -0.00311 -0.00360 -0.00277 185 4YY -0.00149 -0.00158 -0.00035 -0.01249 -0.01629 186 4ZZ -0.00609 0.00074 0.00231 -0.00014 0.00153 187 4XY -0.00101 0.00139 0.00543 0.00059 0.01121 188 4XZ 0.00198 0.00128 0.00141 -0.00030 -0.00015 189 4YZ 0.00019 -0.00202 -0.00510 0.00159 0.00352 36 37 38 39 40 O O O O O Eigenvalues -- -0.32366 -0.30709 -0.29991 -0.26214 -0.26133 1 1 C 1S 0.00004 -0.01299 -0.00204 0.00605 -0.00590 2 2S -0.00065 0.03839 0.00574 -0.01453 0.01272 3 2PX 0.04833 -0.18848 0.02019 0.03986 0.10073 4 2PY 0.00074 -0.02101 0.12044 0.01142 -0.00691 5 2PZ 0.01056 0.06457 -0.00415 -0.06793 0.27465 6 3S 0.00777 -0.02536 0.00082 -0.03945 0.04561 7 3PX 0.02016 -0.04770 0.01492 0.02989 0.06816 8 3PY 0.01556 -0.05743 0.04033 0.02282 -0.01162 9 3PZ 0.00896 0.00224 -0.00518 -0.04672 0.19558 10 4XX -0.00169 -0.00003 -0.00650 0.00409 -0.00082 11 4YY 0.00012 -0.00118 0.00590 -0.00026 0.00102 12 4ZZ 0.00263 -0.00258 -0.00209 -0.00277 -0.00053 13 4XY -0.00442 0.01605 0.00411 -0.00385 0.00612 14 4XZ -0.00324 0.00257 0.00394 0.00187 0.00033 15 4YZ -0.00052 -0.00586 -0.00214 0.00555 0.01076 16 2 C 1S -0.00004 0.01299 -0.00204 -0.00605 -0.00590 17 2S 0.00065 -0.03839 0.00574 0.01453 0.01272 18 2PX -0.04833 0.18848 0.02019 -0.03986 0.10073 19 2PY 0.00074 -0.02101 -0.12044 0.01142 0.00690 20 2PZ -0.01056 -0.06457 -0.00415 0.06793 0.27465 21 3S -0.00777 0.02536 0.00082 0.03945 0.04561 22 3PX -0.02016 0.04770 0.01492 -0.02989 0.06816 23 3PY 0.01556 -0.05743 -0.04033 0.02282 0.01162 24 3PZ -0.00896 -0.00224 -0.00518 0.04672 0.19558 25 4XX 0.00169 0.00003 -0.00650 -0.00409 -0.00082 26 4YY -0.00012 0.00118 0.00590 0.00026 0.00102 27 4ZZ -0.00263 0.00258 -0.00209 0.00277 -0.00053 28 4XY -0.00442 0.01605 -0.00411 -0.00385 -0.00612 29 4XZ 0.00324 -0.00257 0.00394 -0.00187 0.00033 30 4YZ -0.00052 -0.00586 0.00214 0.00555 -0.01076 31 3 C 1S 0.01130 0.00299 0.00454 0.01539 0.01327 32 2S -0.02744 0.00193 -0.01717 -0.02674 -0.02097 33 2PX -0.01612 -0.15840 0.03349 0.17169 0.04613 34 2PY 0.01959 -0.01685 0.18661 0.02203 0.02350 35 2PZ -0.18647 0.18855 -0.00926 0.10167 -0.03220 36 3S -0.03636 -0.06624 -0.00735 -0.12681 -0.09942 37 3PX -0.01536 -0.06467 0.01353 0.07835 0.01899 38 3PY -0.00276 0.02439 0.06748 0.04450 0.05000 39 3PZ -0.07639 0.09541 0.00919 0.06667 -0.00241 40 4XX 0.00440 -0.00326 -0.00760 0.00028 0.01084 41 4YY -0.00013 -0.00171 0.01938 0.00027 0.00043 42 4ZZ -0.00374 0.00560 -0.00956 0.00107 -0.00825 43 4XY -0.00026 0.00436 0.00282 -0.00534 -0.00323 44 4XZ 0.00530 0.00962 -0.00144 -0.00475 0.00432 45 4YZ 0.00509 -0.00568 -0.00083 -0.00242 -0.00178 46 4 C 1S 0.00713 -0.00563 -0.00360 0.00158 0.01126 47 2S -0.01724 0.01572 0.01274 -0.00519 -0.02913 48 2PX 0.15940 0.15946 -0.00461 -0.03203 -0.04092 49 2PY -0.00859 0.00785 -0.20974 0.00279 -0.03883 50 2PZ 0.18439 -0.16289 0.03188 -0.06387 0.06851 51 3S -0.04396 0.02809 -0.00671 0.00027 -0.04803 52 3PX 0.07524 0.07388 -0.00080 -0.00292 -0.01298 53 3PY -0.00840 0.00251 -0.10841 -0.01628 -0.04058 54 3PZ 0.08089 -0.09709 0.02649 -0.07789 0.01172 55 4XX 0.00558 -0.00717 -0.00472 -0.00082 0.00336 56 4YY 0.00007 0.00000 0.01056 0.00105 -0.00133 57 4ZZ -0.00352 0.00538 -0.00735 -0.00050 -0.00224 58 4XY 0.01039 0.01011 0.00095 -0.00189 -0.00136 59 4XZ 0.01024 0.01051 -0.00058 -0.00672 -0.00508 60 4YZ 0.01092 -0.00961 -0.00451 -0.00411 -0.00068 61 5 C 1S -0.00713 0.00563 -0.00360 -0.00158 0.01126 62 2S 0.01724 -0.01572 0.01274 0.00519 -0.02913 63 2PX -0.15940 -0.15946 -0.00461 0.03203 -0.04092 64 2PY -0.00860 0.00785 0.20974 0.00279 0.03883 65 2PZ -0.18439 0.16289 0.03188 0.06387 0.06851 66 3S 0.04396 -0.02809 -0.00671 -0.00027 -0.04803 67 3PX -0.07524 -0.07388 -0.00080 0.00292 -0.01298 68 3PY -0.00840 0.00251 0.10841 -0.01628 0.04058 69 3PZ -0.08089 0.09709 0.02649 0.07789 0.01172 70 4XX -0.00558 0.00717 -0.00472 0.00082 0.00336 71 4YY -0.00007 0.00000 0.01056 -0.00105 -0.00133 72 4ZZ 0.00352 -0.00538 -0.00735 0.00050 -0.00224 73 4XY 0.01039 0.01011 -0.00095 -0.00189 0.00136 74 4XZ -0.01024 -0.01051 -0.00058 0.00672 -0.00508 75 4YZ 0.01092 -0.00961 0.00451 -0.00411 0.00068 76 6 C 1S -0.01130 -0.00299 0.00454 -0.01539 0.01327 77 2S 0.02744 -0.00193 -0.01717 0.02674 -0.02097 78 2PX 0.01613 0.15840 0.03349 -0.17169 0.04614 79 2PY 0.01959 -0.01685 -0.18661 0.02203 -0.02350 80 2PZ 0.18648 -0.18855 -0.00926 -0.10167 -0.03220 81 3S 0.03636 0.06624 -0.00735 0.12681 -0.09943 82 3PX 0.01536 0.06467 0.01353 -0.07835 0.01900 83 3PY -0.00276 0.02439 -0.06748 0.04450 -0.05000 84 3PZ 0.07639 -0.09541 0.00919 -0.06667 -0.00241 85 4XX -0.00440 0.00326 -0.00760 -0.00028 0.01084 86 4YY 0.00013 0.00171 0.01938 -0.00027 0.00043 87 4ZZ 0.00374 -0.00560 -0.00956 -0.00107 -0.00825 88 4XY -0.00026 0.00436 -0.00282 -0.00534 0.00323 89 4XZ -0.00530 -0.00962 -0.00144 0.00475 0.00432 90 4YZ 0.00509 -0.00568 0.00083 -0.00242 0.00178 91 7 H 1S 0.02642 -0.11122 -0.04352 0.03754 -0.01268 92 2S 0.03075 -0.14674 -0.05383 0.04685 -0.01661 93 8 H 1S -0.02642 0.11122 -0.04352 -0.03754 -0.01268 94 2S -0.03075 0.14674 -0.05383 -0.04685 -0.01661 95 9 H 1S 0.00338 -0.02018 0.14868 0.00169 0.00472 96 2S 0.01863 -0.02415 0.17472 0.00996 0.00080 97 10 H 1S 0.15486 0.04201 -0.04321 -0.05337 -0.02057 98 2S 0.16238 0.04796 -0.04677 -0.05354 -0.00029 99 11 H 1S -0.15486 -0.04201 -0.04321 0.05337 -0.02057 100 2S -0.16238 -0.04796 -0.04677 0.05354 -0.00029 101 12 H 1S -0.00338 0.02018 0.14868 -0.00169 0.00472 102 2S -0.01863 0.02415 0.17472 -0.00996 0.00080 103 13 C 1S 0.00000 0.00000 0.02367 0.00000 -0.00011 104 2S 0.00000 0.00000 -0.06169 0.00000 0.00398 105 2PX 0.00000 0.00000 -0.04392 0.00000 -0.06760 106 2PY -0.07003 0.00848 0.00000 0.01290 0.00000 107 2PZ 0.00000 0.00000 0.08485 0.00000 -0.13749 108 3S 0.00000 0.00000 -0.07204 0.00000 -0.00485 109 3PX 0.00000 0.00000 -0.02526 0.00000 -0.00826 110 3PY 0.00148 0.02794 0.00000 0.03934 0.00000 111 3PZ 0.00000 0.00000 0.03379 0.00000 -0.00779 112 4XX 0.00000 0.00000 -0.00515 0.00000 0.01689 113 4YY 0.00000 0.00000 0.00613 0.00000 0.00862 114 4ZZ 0.00000 0.00000 0.00211 0.00000 -0.02631 115 4XY -0.00168 -0.00417 0.00000 0.01250 0.00000 116 4XZ 0.00000 0.00000 0.00278 0.00000 0.00469 117 4YZ 0.01518 0.00406 0.00000 0.02150 0.00000 118 14 C 1S -0.00365 0.01134 -0.00719 -0.00612 -0.01767 119 2S -0.00008 -0.02112 0.01671 0.02004 0.03875 120 2PX -0.09606 -0.06619 -0.02060 0.08611 0.02064 121 2PY 0.02847 0.03164 0.26855 0.00739 -0.01613 122 2PZ -0.09326 0.01540 -0.00270 0.15168 -0.01716 123 3S 0.05556 -0.07306 0.04040 0.00535 0.08394 124 3PX -0.06250 -0.01666 -0.01895 0.00187 0.02994 125 3PY 0.05771 0.02493 0.11290 0.00079 -0.01881 126 3PZ -0.02600 -0.02633 -0.01235 0.04686 0.01739 127 4XX 0.00269 0.01192 -0.00843 0.01529 -0.01328 128 4YY -0.00437 -0.00189 0.01607 -0.00201 0.00278 129 4ZZ 0.00409 -0.00798 -0.00954 -0.01448 0.00968 130 4XY 0.00148 0.00146 -0.00060 -0.00619 -0.00200 131 4XZ 0.00242 -0.00659 0.00087 0.01075 -0.00605 132 4YZ 0.00806 -0.00014 -0.00421 -0.00700 -0.00025 133 15 C 1S 0.00365 -0.01134 -0.00719 0.00612 -0.01767 134 2S 0.00008 0.02112 0.01671 -0.02004 0.03875 135 2PX 0.09606 0.06618 -0.02060 -0.08611 0.02064 136 2PY 0.02847 0.03164 -0.26855 0.00739 0.01613 137 2PZ 0.09326 -0.01540 -0.00270 -0.15168 -0.01716 138 3S -0.05556 0.07306 0.04040 -0.00535 0.08394 139 3PX 0.06250 0.01666 -0.01895 -0.00187 0.02994 140 3PY 0.05771 0.02493 -0.11290 0.00079 0.01881 141 3PZ 0.02600 0.02633 -0.01235 -0.04686 0.01740 142 4XX -0.00269 -0.01192 -0.00843 -0.01529 -0.01328 143 4YY 0.00437 0.00189 0.01607 0.00201 0.00278 144 4ZZ -0.00409 0.00798 -0.00954 0.01448 0.00968 145 4XY 0.00148 0.00146 0.00060 -0.00619 0.00200 146 4XZ -0.00242 0.00659 0.00087 -0.01075 -0.00605 147 4YZ 0.00806 -0.00014 0.00421 -0.00700 0.00025 148 16 H 1S 0.00000 0.00000 0.02559 0.00000 -0.13700 149 2S 0.00000 0.00000 0.04265 0.00000 -0.19009 150 17 H 1S 0.05877 -0.03927 -0.06876 -0.11877 0.04786 151 2S 0.06621 -0.04628 -0.08015 -0.14073 0.04043 152 18 H 1S -0.05877 0.03927 -0.06876 0.11877 0.04786 153 2S -0.06621 0.04628 -0.08015 0.14073 0.04042 154 19 H 1S 0.00000 0.00000 -0.01917 0.00000 0.09551 155 2S 0.00000 0.00000 -0.00802 0.00000 0.12474 156 20 H 1S -0.04687 -0.14682 -0.03888 0.01328 0.02826 157 2S -0.02131 -0.14896 -0.03321 0.07075 0.06242 158 21 H 1S 0.04687 0.14682 -0.03888 -0.01328 0.02826 159 2S 0.02131 0.14896 -0.03321 -0.07075 0.06242 160 22 O 1S 0.01462 -0.00027 -0.01970 -0.00497 0.00538 161 2S -0.02449 0.00030 0.03617 0.01254 -0.01107 162 2PX -0.06714 0.06189 -0.08254 -0.17169 0.08981 163 2PY 0.18804 0.11019 -0.12521 0.08934 -0.01475 164 2PZ -0.15832 -0.07126 0.00772 -0.30802 0.24558 165 3S -0.08195 0.02796 0.10098 0.02440 -0.02373 166 3PX -0.05692 0.04659 -0.05981 -0.14071 0.06369 167 3PY 0.12223 0.08108 -0.08715 0.06980 -0.01051 168 3PZ -0.10726 -0.04591 0.00915 -0.22729 0.18439 169 4XX -0.00264 -0.00223 -0.00404 -0.00067 0.00685 170 4YY 0.01059 0.00412 -0.00780 0.00551 -0.00085 171 4ZZ 0.00294 -0.00243 -0.00105 -0.00542 -0.00225 172 4XY 0.00023 0.00468 0.00161 -0.00504 0.00153 173 4XZ -0.00353 -0.00013 -0.00052 -0.00188 0.00372 174 4YZ -0.00563 -0.00247 -0.00300 -0.01062 0.00817 175 23 O 1S -0.01462 0.00027 -0.01970 0.00497 0.00538 176 2S 0.02449 -0.00030 0.03617 -0.01254 -0.01107 177 2PX 0.06714 -0.06189 -0.08254 0.17169 0.08981 178 2PY 0.18804 0.11019 0.12521 0.08934 0.01475 179 2PZ 0.15832 0.07126 0.00772 0.30802 0.24558 180 3S 0.08195 -0.02796 0.10098 -0.02440 -0.02373 181 3PX 0.05692 -0.04659 -0.05981 0.14071 0.06369 182 3PY 0.12223 0.08108 0.08715 0.06981 0.01051 183 3PZ 0.10726 0.04591 0.00915 0.22729 0.18439 184 4XX 0.00264 0.00223 -0.00404 0.00067 0.00685 185 4YY -0.01059 -0.00412 -0.00780 -0.00551 -0.00085 186 4ZZ -0.00294 0.00243 -0.00105 0.00542 -0.00225 187 4XY 0.00023 0.00468 -0.00161 -0.00504 -0.00153 188 4XZ 0.00353 0.00013 -0.00052 0.00188 0.00372 189 4YZ -0.00563 -0.00247 0.00300 -0.01062 -0.00817 41 42 43 44 45 O V V V V Eigenvalues -- -0.23776 0.01203 0.08131 0.10156 0.10908 1 1 C 1S -0.00439 -0.00113 -0.01246 0.02539 0.04718 2 2S 0.00594 0.00590 0.04218 -0.05748 -0.06540 3 2PX -0.13757 0.17624 0.06433 0.02111 -0.10043 4 2PY -0.00810 -0.00400 -0.02996 0.02880 0.10726 5 2PZ -0.21059 0.35673 -0.01256 -0.02492 0.07921 6 3S 0.06067 -0.01563 0.12293 -0.23588 -0.78864 7 3PX -0.11388 0.26339 0.13595 -0.00669 -0.23900 8 3PY -0.01581 -0.00619 -0.01948 0.11867 0.29013 9 3PZ -0.15339 0.48913 -0.04293 -0.01257 0.14017 10 4XX -0.00328 0.00060 0.00353 0.00509 0.00975 11 4YY 0.00057 0.00051 0.00242 -0.00512 -0.00098 12 4ZZ 0.00260 -0.00103 -0.00118 0.00439 -0.00145 13 4XY -0.00485 -0.01004 0.00789 -0.00053 -0.01341 14 4XZ -0.00164 0.00052 0.00038 -0.00135 -0.00376 15 4YZ -0.01073 -0.02045 -0.00394 -0.00029 0.00742 16 2 C 1S -0.00439 0.00113 -0.01246 0.02539 0.04718 17 2S 0.00594 -0.00590 0.04218 -0.05748 -0.06540 18 2PX -0.13757 -0.17624 0.06433 0.02111 -0.10043 19 2PY 0.00810 -0.00400 0.02996 -0.02880 -0.10726 20 2PZ -0.21059 -0.35673 -0.01256 -0.02493 0.07921 21 3S 0.06067 0.01563 0.12293 -0.23588 -0.78864 22 3PX -0.11388 -0.26339 0.13595 -0.00669 -0.23900 23 3PY 0.01581 -0.00618 0.01948 -0.11867 -0.29013 24 3PZ -0.15339 -0.48913 -0.04293 -0.01257 0.14017 25 4XX -0.00328 -0.00060 0.00353 0.00509 0.00975 26 4YY 0.00056 -0.00051 0.00242 -0.00512 -0.00098 27 4ZZ 0.00260 0.00103 -0.00118 0.00439 -0.00145 28 4XY 0.00485 -0.01004 -0.00789 0.00053 0.01341 29 4XZ -0.00164 -0.00052 0.00038 -0.00135 -0.00376 30 4YZ 0.01073 -0.02045 0.00394 0.00029 -0.00742 31 3 C 1S 0.01321 -0.00029 -0.03488 -0.00250 0.01705 32 2S -0.01887 0.00383 0.05890 0.00164 -0.02779 33 2PX 0.09118 -0.00233 0.01834 0.02666 -0.00621 34 2PY 0.02481 0.00013 0.08584 0.00042 -0.11049 35 2PZ 0.07925 0.01523 -0.00391 -0.01281 0.01617 36 3S -0.12391 -0.04190 0.45165 0.03431 -0.27992 37 3PX 0.03386 -0.04675 0.03310 0.02692 0.06005 38 3PY 0.06318 0.02115 0.22826 0.04548 -0.35760 39 3PZ 0.06417 -0.08293 -0.01592 0.03986 -0.01124 40 4XX -0.00651 -0.01977 -0.00091 -0.00862 -0.01023 41 4YY 0.00087 0.00058 -0.01173 0.00123 0.01467 42 4ZZ 0.00847 0.01897 0.00700 0.00610 -0.00216 43 4XY -0.00173 0.00117 -0.00195 -0.00601 -0.00488 44 4XZ -0.00879 -0.01409 0.00296 0.01164 0.00212 45 4YZ -0.00104 0.00089 0.00307 0.00129 0.00587 46 4 C 1S -0.01642 -0.02886 -0.05290 0.01037 -0.01643 47 2S 0.03241 0.04491 0.08257 -0.00426 0.02553 48 2PX 0.01460 0.02439 -0.00518 0.17085 -0.02252 49 2PY 0.00165 0.04450 0.05243 -0.02670 0.02295 50 2PZ -0.07800 -0.08584 0.07692 -0.06251 0.06815 51 3S 0.08337 0.30938 0.68898 -0.24984 0.31955 52 3PX 0.00088 0.01511 0.03210 0.41548 -0.04526 53 3PY 0.00927 0.07704 0.17023 -0.08833 0.17996 54 3PZ -0.06249 -0.09052 0.20237 -0.08735 0.18905 55 4XX -0.00358 -0.00598 -0.00980 0.00291 -0.00835 56 4YY 0.00215 -0.00024 0.00276 0.00172 0.00362 57 4ZZ -0.00100 -0.00011 -0.00306 -0.00293 0.00483 58 4XY 0.00052 0.00127 -0.00277 -0.00873 -0.00408 59 4XZ 0.00029 0.00524 -0.00635 -0.01244 -0.00486 60 4YZ -0.00061 -0.00409 -0.00815 0.00005 0.00474 61 5 C 1S -0.01642 0.02886 -0.05290 0.01037 -0.01643 62 2S 0.03241 -0.04491 0.08257 -0.00426 0.02553 63 2PX 0.01460 -0.02439 -0.00518 0.17085 -0.02252 64 2PY -0.00165 0.04450 -0.05243 0.02670 -0.02295 65 2PZ -0.07800 0.08584 0.07692 -0.06251 0.06815 66 3S 0.08337 -0.30938 0.68898 -0.24983 0.31955 67 3PX 0.00088 -0.01511 0.03210 0.41547 -0.04525 68 3PY -0.00927 0.07704 -0.17023 0.08833 -0.17996 69 3PZ -0.06249 0.09052 0.20237 -0.08736 0.18905 70 4XX -0.00358 0.00598 -0.00980 0.00291 -0.00835 71 4YY 0.00215 0.00024 0.00276 0.00172 0.00362 72 4ZZ -0.00100 0.00011 -0.00306 -0.00293 0.00483 73 4XY -0.00052 0.00127 0.00277 0.00873 0.00408 74 4XZ 0.00029 -0.00524 -0.00635 -0.01244 -0.00485 75 4YZ 0.00061 -0.00409 0.00815 -0.00005 -0.00474 76 6 C 1S 0.01321 0.00029 -0.03488 -0.00250 0.01705 77 2S -0.01887 -0.00383 0.05890 0.00164 -0.02779 78 2PX 0.09118 0.00233 0.01834 0.02666 -0.00621 79 2PY -0.02481 0.00013 -0.08584 -0.00042 0.11049 80 2PZ 0.07925 -0.01523 -0.00391 -0.01281 0.01617 81 3S -0.12391 0.04190 0.45165 0.03431 -0.27992 82 3PX 0.03386 0.04675 0.03310 0.02692 0.06005 83 3PY -0.06318 0.02115 -0.22826 -0.04548 0.35760 84 3PZ 0.06417 0.08293 -0.01592 0.03986 -0.01123 85 4XX -0.00651 0.01977 -0.00091 -0.00862 -0.01023 86 4YY 0.00087 -0.00058 -0.01173 0.00123 0.01467 87 4ZZ 0.00847 -0.01897 0.00700 0.00610 -0.00216 88 4XY 0.00173 0.00117 0.00195 0.00601 0.00488 89 4XZ -0.00879 0.01409 0.00296 0.01164 0.00212 90 4YZ 0.00104 0.00089 -0.00307 -0.00129 -0.00586 91 7 H 1S -0.01110 -0.00021 -0.01236 0.01971 0.06887 92 2S -0.01438 -0.01060 -0.30508 0.20482 0.97103 93 8 H 1S -0.01110 0.00021 -0.01236 0.01971 0.06887 94 2S -0.01438 0.01060 -0.30508 0.20482 0.97103 95 9 H 1S 0.00624 0.00247 -0.03958 0.00689 0.05096 96 2S 0.00267 -0.00133 -0.57827 -0.02988 0.62087 97 10 H 1S -0.01020 0.00602 -0.04287 -0.04483 -0.02311 98 2S -0.03197 -0.09630 -0.58020 -0.35008 -0.25488 99 11 H 1S -0.01020 -0.00602 -0.04287 -0.04483 -0.02311 100 2S -0.03197 0.09629 -0.58020 -0.35008 -0.25488 101 12 H 1S 0.00624 -0.00247 -0.03958 0.00689 0.05096 102 2S 0.00267 0.00133 -0.57827 -0.02988 0.62087 103 13 C 1S 0.00271 0.00000 -0.03579 0.04828 -0.04223 104 2S -0.00788 0.00000 0.07479 -0.05832 0.08806 105 2PX -0.09417 0.00000 -0.05625 0.00690 -0.04014 106 2PY 0.00000 -0.06191 0.00000 0.00000 0.00000 107 2PZ -0.08689 0.00000 0.11730 -0.17679 0.10451 108 3S -0.00754 0.00000 0.45087 -0.76825 0.58043 109 3PX -0.01654 0.00000 -0.20827 -0.00356 -0.17840 110 3PY 0.00000 -0.10619 0.00000 0.00000 0.00000 111 3PZ 0.03079 0.00000 0.30886 -0.37790 0.27442 112 4XX 0.02138 0.00000 -0.01012 0.00419 -0.00154 113 4YY 0.00377 0.00000 -0.00050 -0.00167 -0.00457 114 4ZZ -0.02574 0.00000 -0.00207 0.00626 -0.00123 115 4XY 0.00000 0.00502 0.00000 0.00000 0.00000 116 4XZ 0.00385 0.00000 -0.00717 0.00073 -0.00644 117 4YZ 0.00000 0.00041 0.00000 0.00000 0.00000 118 14 C 1S 0.01163 -0.03305 -0.03212 -0.01460 0.00787 119 2S -0.02871 0.06082 0.06466 0.01446 -0.01552 120 2PX -0.09482 0.04071 0.01859 0.09734 0.03051 121 2PY 0.04415 -0.06531 -0.03147 -0.02507 0.00147 122 2PZ -0.07111 0.05306 -0.10081 -0.13296 -0.06493 123 3S -0.05055 0.29583 0.37741 0.30110 -0.01925 124 3PX 0.01444 -0.00427 0.07193 0.20738 0.05075 125 3PY 0.04376 -0.10248 -0.06917 -0.08480 -0.04380 126 3PZ -0.01749 0.01947 -0.27096 -0.31837 -0.10726 127 4XX -0.00823 -0.00707 0.00027 0.00906 0.00798 128 4YY -0.00058 0.00153 0.00183 -0.00231 -0.00178 129 4ZZ 0.01010 -0.00117 -0.01009 -0.01169 -0.00596 130 4XY 0.00011 -0.00225 -0.00453 0.00432 0.01137 131 4XZ -0.01271 0.00610 -0.00145 -0.00889 -0.00197 132 4YZ -0.00342 -0.00173 -0.00913 -0.01098 -0.00278 133 15 C 1S 0.01163 0.03305 -0.03212 -0.01460 0.00787 134 2S -0.02871 -0.06082 0.06466 0.01447 -0.01552 135 2PX -0.09482 -0.04071 0.01859 0.09734 0.03051 136 2PY -0.04415 -0.06531 0.03147 0.02507 -0.00147 137 2PZ -0.07111 -0.05306 -0.10081 -0.13296 -0.06493 138 3S -0.05055 -0.29583 0.37741 0.30110 -0.01924 139 3PX 0.01444 0.00427 0.07193 0.20738 0.05075 140 3PY -0.04376 -0.10248 0.06917 0.08480 0.04380 141 3PZ -0.01748 -0.01947 -0.27095 -0.31837 -0.10726 142 4XX -0.00823 0.00707 0.00027 0.00906 0.00798 143 4YY -0.00058 -0.00153 0.00183 -0.00231 -0.00178 144 4ZZ 0.01010 0.00117 -0.01009 -0.01169 -0.00596 145 4XY -0.00011 -0.00225 0.00453 -0.00432 -0.01137 146 4XZ -0.01271 -0.00610 -0.00145 -0.00889 -0.00197 147 4YZ 0.00342 -0.00173 0.00913 0.01098 0.00278 148 16 H 1S -0.12305 0.00000 -0.01181 0.03165 -0.01420 149 2S -0.20019 0.00000 -0.48970 0.80463 -0.55019 150 17 H 1S 0.03952 -0.00785 -0.04060 -0.04661 -0.01038 151 2S 0.08230 -0.14866 -0.61276 -0.59583 -0.13733 152 18 H 1S 0.03952 0.00785 -0.04060 -0.04661 -0.01038 153 2S 0.08230 0.14866 -0.61276 -0.59583 -0.13733 154 19 H 1S 0.11395 0.00000 -0.02900 0.03100 -0.00893 155 2S 0.15749 0.00000 -0.35437 0.22319 -0.35930 156 20 H 1S -0.01956 -0.03855 -0.00695 0.05803 0.00155 157 2S -0.02395 -0.14119 -0.40832 0.72211 -0.26064 158 21 H 1S -0.01956 0.03855 -0.00695 0.05803 0.00155 159 2S -0.02395 0.14119 -0.40832 0.72211 -0.26064 160 22 O 1S -0.00198 0.01754 -0.01149 -0.01821 -0.01265 161 2S -0.00287 -0.02687 0.02685 0.02052 0.03462 162 2PX 0.16073 -0.04940 0.01887 0.09471 0.07263 163 2PY -0.02386 -0.01019 0.01648 0.04933 0.02450 164 2PZ 0.24266 -0.01788 0.01448 0.00469 -0.02049 165 3S 0.04959 -0.18346 0.12807 0.24069 0.10809 166 3PX 0.12910 -0.05808 0.03996 0.12323 0.09963 167 3PY -0.01039 -0.02609 0.07945 0.08752 0.04982 168 3PZ 0.18059 -0.01452 0.00701 0.04634 -0.04273 169 4XX 0.00247 0.00910 0.00311 -0.00964 -0.00154 170 4YY -0.00448 0.00360 0.00263 -0.00340 0.00500 171 4ZZ -0.00443 0.00442 -0.00266 -0.00924 -0.00063 172 4XY 0.00549 -0.00285 -0.00085 -0.00227 -0.00095 173 4XZ 0.00253 -0.00085 -0.00973 0.00140 -0.00569 174 4YZ 0.00682 -0.00020 0.00065 -0.00469 0.00230 175 23 O 1S -0.00198 -0.01754 -0.01149 -0.01821 -0.01265 176 2S -0.00287 0.02687 0.02684 0.02052 0.03462 177 2PX 0.16073 0.04940 0.01887 0.09471 0.07263 178 2PY 0.02386 -0.01019 -0.01648 -0.04933 -0.02450 179 2PZ 0.24266 0.01788 0.01448 0.00469 -0.02049 180 3S 0.04959 0.18346 0.12807 0.24069 0.10809 181 3PX 0.12910 0.05808 0.03996 0.12323 0.09963 182 3PY 0.01039 -0.02609 -0.07945 -0.08752 -0.04982 183 3PZ 0.18059 0.01452 0.00701 0.04634 -0.04273 184 4XX 0.00247 -0.00910 0.00311 -0.00964 -0.00154 185 4YY -0.00448 -0.00360 0.00263 -0.00340 0.00500 186 4ZZ -0.00443 -0.00442 -0.00266 -0.00924 -0.00063 187 4XY -0.00549 -0.00285 0.00085 0.00227 0.00095 188 4XZ 0.00253 0.00085 -0.00973 0.00140 -0.00569 189 4YZ -0.00682 -0.00020 -0.00065 0.00469 -0.00230 46 47 48 49 50 V V V V V Eigenvalues -- 0.13075 0.13596 0.14070 0.14497 0.15470 1 1 C 1S 0.03581 -0.00557 0.00091 0.01832 0.02668 2 2S -0.07145 -0.02029 -0.04193 -0.02709 -0.01574 3 2PX 0.04387 0.02857 0.11755 -0.09346 -0.03650 4 2PY 0.05888 -0.01079 -0.00404 0.05075 0.06719 5 2PZ 0.08251 -0.02366 0.02613 -0.00269 0.02923 6 3S -0.43756 0.21252 0.14064 -0.53793 -0.59964 7 3PX -0.09092 0.04644 0.13203 -0.31510 -0.03584 8 3PY 0.10577 -0.08160 -0.04124 -0.13387 0.28611 9 3PZ 0.20107 0.03215 -0.03780 0.07013 0.03216 10 4XX 0.00498 0.00161 -0.00055 -0.00019 0.00912 11 4YY -0.00132 -0.00217 -0.00467 -0.00738 0.00082 12 4ZZ -0.00150 -0.00480 -0.00190 0.00280 -0.00352 13 4XY -0.00327 0.00123 0.00779 0.00200 0.00094 14 4XZ 0.00218 0.00964 0.00848 -0.00026 -0.00391 15 4YZ -0.00350 -0.00279 -0.00015 0.00119 -0.00115 16 2 C 1S -0.03581 -0.00557 0.00091 -0.01832 0.02668 17 2S 0.07145 -0.02029 -0.04192 0.02710 -0.01574 18 2PX -0.04387 0.02857 0.11755 0.09346 -0.03650 19 2PY 0.05888 0.01079 0.00404 0.05075 -0.06719 20 2PZ -0.08251 -0.02367 0.02613 0.00269 0.02923 21 3S 0.43756 0.21253 0.14064 0.53793 -0.59963 22 3PX 0.09092 0.04644 0.13203 0.31510 -0.03584 23 3PY 0.10577 0.08160 0.04124 -0.13387 -0.28612 24 3PZ -0.20107 0.03215 -0.03780 -0.07013 0.03216 25 4XX -0.00498 0.00161 -0.00055 0.00019 0.00912 26 4YY 0.00132 -0.00217 -0.00467 0.00738 0.00082 27 4ZZ 0.00150 -0.00480 -0.00190 -0.00280 -0.00352 28 4XY -0.00327 -0.00123 -0.00779 0.00200 -0.00094 29 4XZ -0.00218 0.00964 0.00848 0.00026 -0.00391 30 4YZ -0.00350 0.00279 0.00015 0.00119 0.00115 31 3 C 1S -0.00120 0.04030 0.03801 -0.03294 -0.07140 32 2S -0.02315 -0.04123 -0.03433 0.03677 0.07923 33 2PX 0.00656 0.02129 0.08431 -0.00327 -0.02271 34 2PY 0.07621 0.00890 0.01361 0.22503 0.03289 35 2PZ 0.02976 -0.05843 -0.01195 -0.01548 0.01259 36 3S 0.28423 -0.68934 -0.67667 0.75365 1.16755 37 3PX -0.14828 0.14509 0.26993 0.02099 -0.00076 38 3PY 0.11593 0.06897 0.08329 0.76025 0.12614 39 3PZ 0.04303 -0.02518 -0.11923 -0.04200 0.04530 40 4XX 0.00871 -0.00453 -0.00435 -0.00343 -0.00918 41 4YY -0.00752 0.00161 0.00264 -0.00297 0.00056 42 4ZZ -0.00182 0.01013 0.00954 0.00021 -0.00547 43 4XY -0.00831 0.00556 0.00980 -0.00109 -0.00038 44 4XZ -0.00438 -0.00239 0.00630 0.00195 -0.00326 45 4YZ -0.00155 0.00023 0.00301 0.00052 0.00330 46 4 C 1S 0.00891 0.00686 -0.04236 -0.03940 0.01211 47 2S -0.00604 -0.00524 0.03837 0.01517 -0.00718 48 2PX 0.03872 -0.16855 0.03325 -0.00834 -0.07260 49 2PY 0.02042 -0.03080 0.06061 0.07651 0.00540 50 2PZ -0.01154 -0.15296 0.01985 0.07416 0.06116 51 3S -0.15651 -0.22553 0.76915 0.87527 -0.20851 52 3PX 0.19461 -0.45163 0.07359 -0.03393 -0.27539 53 3PY -0.00446 -0.06451 0.23588 -0.10001 -0.10279 54 3PZ -0.00158 -0.42714 -0.04812 0.18843 0.24386 55 4XX 0.00098 0.00722 -0.00128 -0.00463 -0.00323 56 4YY 0.00376 0.00387 0.00010 0.00124 -0.00335 57 4ZZ -0.00285 -0.00831 -0.00802 -0.00760 0.00888 58 4XY 0.00111 0.00711 0.00327 -0.00045 0.00656 59 4XZ 0.00264 0.00182 -0.00447 -0.00150 0.00580 60 4YZ -0.00209 0.00777 0.00240 0.00015 -0.00753 61 5 C 1S -0.00891 0.00686 -0.04236 0.03940 0.01211 62 2S 0.00604 -0.00524 0.03837 -0.01517 -0.00718 63 2PX -0.03871 -0.16855 0.03325 0.00834 -0.07260 64 2PY 0.02042 0.03080 -0.06061 0.07652 -0.00540 65 2PZ 0.01155 -0.15296 0.01985 -0.07416 0.06116 66 3S 0.15651 -0.22553 0.76915 -0.87527 -0.20852 67 3PX -0.19460 -0.45163 0.07359 0.03394 -0.27539 68 3PY -0.00446 0.06451 -0.23588 -0.10001 0.10278 69 3PZ 0.00158 -0.42713 -0.04812 -0.18843 0.24386 70 4XX -0.00098 0.00722 -0.00128 0.00463 -0.00323 71 4YY -0.00376 0.00387 0.00010 -0.00124 -0.00335 72 4ZZ 0.00285 -0.00831 -0.00802 0.00760 0.00888 73 4XY 0.00111 -0.00711 -0.00327 -0.00045 -0.00656 74 4XZ -0.00264 0.00182 -0.00447 0.00150 0.00580 75 4YZ -0.00209 -0.00777 -0.00240 0.00015 0.00753 76 6 C 1S 0.00120 0.04030 0.03801 0.03294 -0.07140 77 2S 0.02315 -0.04123 -0.03433 -0.03677 0.07923 78 2PX -0.00656 0.02129 0.08431 0.00327 -0.02271 79 2PY 0.07621 -0.00890 -0.01361 0.22503 -0.03289 80 2PZ -0.02976 -0.05844 -0.01195 0.01549 0.01259 81 3S -0.28422 -0.68934 -0.67668 -0.75365 1.16754 82 3PX 0.14828 0.14509 0.26993 -0.02099 -0.00076 83 3PY 0.11593 -0.06897 -0.08329 0.76025 -0.12614 84 3PZ -0.04303 -0.02518 -0.11923 0.04201 0.04529 85 4XX -0.00871 -0.00453 -0.00435 0.00343 -0.00918 86 4YY 0.00752 0.00161 0.00264 0.00297 0.00056 87 4ZZ 0.00182 0.01013 0.00954 -0.00021 -0.00547 88 4XY -0.00831 -0.00556 -0.00980 -0.00109 0.00038 89 4XZ 0.00438 -0.00239 0.00630 -0.00195 -0.00326 90 4YZ -0.00155 -0.00023 -0.00301 0.00052 -0.00330 91 7 H 1S 0.02047 -0.02543 -0.03550 -0.00272 0.02661 92 2S 0.44997 -0.19608 -0.28843 0.47375 0.51443 93 8 H 1S -0.02047 -0.02543 -0.03550 0.00272 0.02661 94 2S -0.44996 -0.19608 -0.28844 -0.47375 0.51443 95 9 H 1S -0.03583 0.00967 0.01458 -0.02416 -0.00146 96 2S -0.32672 0.19769 0.17259 -1.17884 -0.58293 97 10 H 1S 0.00848 0.04430 -0.01930 -0.01275 0.02546 98 2S -0.08374 0.93341 -0.48240 -0.42790 0.24901 99 11 H 1S -0.00848 0.04430 -0.01930 0.01275 0.02546 100 2S 0.08373 0.93341 -0.48240 0.42790 0.24901 101 12 H 1S 0.03583 0.00967 0.01458 0.02416 -0.00146 102 2S 0.32672 0.19769 0.17260 1.17884 -0.58292 103 13 C 1S 0.00000 -0.02032 0.02555 0.00000 0.07669 104 2S 0.00000 0.02860 -0.03337 0.00000 -0.11937 105 2PX 0.00000 0.02905 0.13678 0.00000 0.25263 106 2PY 0.37405 0.00000 0.00000 -0.11461 0.00000 107 2PZ 0.00000 0.03120 0.07165 0.00000 0.08854 108 3S 0.00000 0.27424 -0.39950 0.00001 -1.21183 109 3PX 0.00000 0.18152 0.37766 0.00000 0.63868 110 3PY 0.93670 0.00001 0.00000 -0.39200 0.00000 111 3PZ 0.00000 0.13774 0.13250 0.00000 0.17727 112 4XX 0.00000 0.00539 0.01471 0.00000 0.00785 113 4YY 0.00000 -0.01118 -0.01210 0.00000 0.00357 114 4ZZ 0.00000 -0.00066 0.00601 0.00000 0.00319 115 4XY -0.02390 0.00000 0.00000 0.00484 0.00000 116 4XZ 0.00000 0.00238 -0.00325 0.00000 0.00025 117 4YZ 0.01541 0.00000 0.00000 -0.00558 0.00000 118 14 C 1S 0.00735 -0.01245 0.03306 0.00517 0.02135 119 2S -0.03973 -0.01273 -0.06828 0.01669 -0.03874 120 2PX 0.17908 0.10034 0.22280 -0.04468 -0.01572 121 2PY 0.17165 -0.03243 0.05770 0.04343 0.00174 122 2PZ -0.05432 -0.16964 0.08713 0.07859 -0.08720 123 3S 0.12316 0.48269 -0.38240 -0.33845 -0.23383 124 3PX 0.30312 0.36785 0.52223 -0.11025 -0.13497 125 3PY 0.33991 -0.14354 0.13927 -0.12524 0.09919 126 3PZ 0.06713 -0.33975 0.28945 0.21618 -0.18537 127 4XX 0.00884 0.00475 0.01181 0.00473 0.00601 128 4YY -0.01446 -0.00600 -0.00514 -0.00339 -0.00804 129 4ZZ 0.00612 -0.00515 -0.00373 0.00175 0.00600 130 4XY -0.00659 0.00744 0.01582 0.00405 -0.00252 131 4XZ -0.00402 -0.00813 -0.01904 0.00299 0.00337 132 4YZ 0.00248 -0.00374 0.00624 -0.00022 -0.00591 133 15 C 1S -0.00735 -0.01245 0.03306 -0.00517 0.02135 134 2S 0.03973 -0.01273 -0.06828 -0.01669 -0.03874 135 2PX -0.17909 0.10034 0.22280 0.04468 -0.01572 136 2PY 0.17165 0.03244 -0.05770 0.04343 -0.00174 137 2PZ 0.05432 -0.16964 0.08713 -0.07859 -0.08720 138 3S -0.12317 0.48269 -0.38240 0.33846 -0.23382 139 3PX -0.30313 0.36784 0.52222 0.11025 -0.13497 140 3PY 0.33990 0.14355 -0.13927 -0.12524 -0.09920 141 3PZ -0.06712 -0.33975 0.28945 -0.21618 -0.18537 142 4XX -0.00884 0.00475 0.01181 -0.00473 0.00601 143 4YY 0.01446 -0.00600 -0.00514 0.00339 -0.00804 144 4ZZ -0.00612 -0.00515 -0.00373 -0.00175 0.00600 145 4XY -0.00659 -0.00744 -0.01582 0.00405 0.00252 146 4XZ 0.00402 -0.00813 -0.01904 -0.00299 0.00337 147 4YZ 0.00248 0.00374 -0.00624 -0.00022 0.00591 148 16 H 1S 0.00000 -0.00733 0.02549 0.00000 0.01123 149 2S 0.00000 -0.32000 -0.03695 0.00000 0.17243 150 17 H 1S 0.04100 -0.03759 0.00953 -0.00605 0.00693 151 2S 0.25015 -0.71445 0.59726 0.31998 -0.09104 152 18 H 1S -0.04100 -0.03759 0.00953 0.00605 0.00693 153 2S -0.25014 -0.71445 0.59726 -0.31999 -0.09104 154 19 H 1S 0.00000 0.03404 0.05799 0.00000 0.05326 155 2S 0.00000 0.13355 0.75455 -0.00001 1.47760 156 20 H 1S -0.00507 -0.00640 0.00781 -0.00716 -0.04542 157 2S 0.17952 -0.19075 -0.23863 -0.43499 -0.39707 158 21 H 1S 0.00507 -0.00640 0.00781 0.00716 -0.04542 159 2S -0.17951 -0.19075 -0.23863 0.43500 -0.39707 160 22 O 1S -0.07275 -0.01728 -0.03579 0.02743 -0.01370 161 2S 0.10766 0.03088 0.05662 -0.04465 0.01730 162 2PX -0.02251 0.08628 0.11456 0.01761 0.00343 163 2PY 0.07945 0.00794 0.03263 -0.01631 0.01495 164 2PZ 0.07985 -0.06872 -0.12788 -0.05626 0.01798 165 3S 0.84317 0.18796 0.40118 -0.32999 0.15424 166 3PX -0.07118 0.14426 0.16503 0.03173 -0.05341 167 3PY 0.19737 0.04389 0.06107 -0.08269 0.03575 168 3PZ 0.12934 -0.09665 -0.22091 -0.09197 0.01447 169 4XX -0.03528 -0.00414 -0.01328 0.00643 -0.01095 170 4YY -0.01256 -0.00061 -0.00561 0.00440 -0.00648 171 4ZZ -0.02589 -0.00458 -0.01565 0.00979 -0.00167 172 4XY 0.00461 0.00000 0.00694 0.00236 0.00562 173 4XZ 0.01081 -0.00162 0.00483 -0.00020 0.00454 174 4YZ 0.00152 0.00116 0.00474 -0.00425 0.00155 175 23 O 1S 0.07275 -0.01727 -0.03579 -0.02743 -0.01370 176 2S -0.10766 0.03088 0.05662 0.04465 0.01730 177 2PX 0.02251 0.08628 0.11456 -0.01761 0.00343 178 2PY 0.07945 -0.00794 -0.03263 -0.01631 -0.01495 179 2PZ -0.07985 -0.06872 -0.12788 0.05626 0.01798 180 3S -0.84317 0.18795 0.40118 0.32999 0.15425 181 3PX 0.07118 0.14426 0.16503 -0.03173 -0.05341 182 3PY 0.19737 -0.04388 -0.06107 -0.08269 -0.03575 183 3PZ -0.12933 -0.09665 -0.22091 0.09197 0.01447 184 4XX 0.03528 -0.00414 -0.01328 -0.00643 -0.01095 185 4YY 0.01256 -0.00061 -0.00561 -0.00440 -0.00648 186 4ZZ 0.02589 -0.00458 -0.01565 -0.00979 -0.00167 187 4XY 0.00461 0.00000 -0.00694 0.00236 -0.00562 188 4XZ -0.01081 -0.00162 0.00483 0.00020 0.00454 189 4YZ 0.00152 -0.00116 -0.00474 -0.00425 -0.00155 51 52 53 54 55 V V V V V Eigenvalues -- 0.17190 0.17326 0.17615 0.20195 0.20532 1 1 C 1S -0.06954 -0.02201 -0.04216 -0.00424 0.04020 2 2S 0.11209 0.06176 0.07077 0.02987 -0.09629 3 2PX 0.04968 -0.06222 0.05760 0.03572 -0.06599 4 2PY -0.06491 -0.02873 -0.04982 -0.03783 0.02154 5 2PZ -0.05689 0.00266 0.06496 -0.06529 0.02799 6 3S 0.87623 0.28547 0.40468 0.08900 -0.25643 7 3PX 0.46588 -0.10845 0.31233 0.13653 -0.47261 8 3PY -0.31785 -0.17464 -0.22756 -0.11680 0.37556 9 3PZ -0.26618 0.08554 -0.04674 -0.23404 0.21493 10 4XX -0.00194 -0.00522 -0.00559 -0.00099 -0.00325 11 4YY -0.01050 0.00709 -0.00582 0.00000 0.00975 12 4ZZ -0.00211 0.00154 -0.00023 0.00596 -0.00158 13 4XY -0.00381 -0.00517 -0.00447 -0.00659 0.00551 14 4XZ 0.00399 -0.00052 0.00155 -0.00969 -0.00029 15 4YZ 0.00279 0.00739 -0.00139 -0.01309 -0.00281 16 2 C 1S 0.06954 -0.02201 0.04215 -0.00424 -0.04020 17 2S -0.11209 0.06176 -0.07077 0.02987 0.09629 18 2PX -0.04968 -0.06222 -0.05760 0.03572 0.06599 19 2PY -0.06491 0.02873 -0.04982 0.03783 0.02154 20 2PZ 0.05689 0.00266 -0.06496 -0.06529 -0.02799 21 3S -0.87623 0.28548 -0.40468 0.08900 0.25643 22 3PX -0.46588 -0.10844 -0.31233 0.13653 0.47261 23 3PY -0.31785 0.17464 -0.22756 0.11680 0.37556 24 3PZ 0.26618 0.08554 0.04674 -0.23404 -0.21492 25 4XX 0.00194 -0.00522 0.00559 -0.00099 0.00325 26 4YY 0.01050 0.00709 0.00582 0.00000 -0.00975 27 4ZZ 0.00211 0.00154 0.00023 0.00596 0.00158 28 4XY -0.00381 0.00517 -0.00447 0.00659 0.00551 29 4XZ -0.00399 -0.00052 -0.00155 -0.00969 0.00029 30 4YZ 0.00279 -0.00739 -0.00139 0.01309 -0.00281 31 3 C 1S -0.01119 0.05798 -0.01612 -0.01388 0.05306 32 2S 0.05635 -0.06590 0.03085 0.00159 -0.09865 33 2PX 0.08097 -0.05041 0.08050 0.11578 0.00784 34 2PY -0.01727 -0.02179 0.02449 -0.07638 -0.11594 35 2PZ -0.05177 -0.09675 0.00030 0.24660 -0.00205 36 3S -0.09132 -0.97277 0.17477 0.28067 -0.64909 37 3PX 0.17542 -0.18978 0.14416 0.35023 -0.03874 38 3PY 0.19683 -0.18797 0.20274 -0.45408 -0.71123 39 3PZ -0.28846 -0.33790 0.27990 0.90889 0.05767 40 4XX -0.00505 0.00790 -0.00953 0.00447 0.00100 41 4YY 0.00571 -0.00294 0.00109 0.00041 -0.00098 42 4ZZ 0.00016 0.00409 0.00580 -0.00912 0.00683 43 4XY 0.00200 -0.00784 0.00770 0.00477 -0.00274 44 4XZ 0.00644 -0.00182 0.00639 0.00619 0.00337 45 4YZ -0.01274 -0.00489 0.00974 0.00942 0.00238 46 4 C 1S -0.08950 -0.04006 0.05624 0.04718 -0.06093 47 2S 0.08257 0.02813 -0.04242 -0.04762 0.07912 48 2PX 0.04145 0.07509 0.03929 0.02429 0.03379 49 2PY -0.05799 0.05635 0.06927 -0.06361 0.01582 50 2PZ 0.06934 -0.02168 -0.04413 0.11601 0.04130 51 3S 1.68845 0.77918 -1.04286 -0.89012 0.77293 52 3PX 0.13367 0.20938 0.04384 -0.05899 0.14025 53 3PY -0.42781 0.28978 0.25356 -0.24632 0.16598 54 3PZ 0.14888 -0.22143 -0.05091 0.61041 0.21107 55 4XX -0.00127 0.00552 -0.00069 -0.00716 -0.00147 56 4YY -0.01598 0.00003 0.01412 -0.00020 -0.00929 57 4ZZ 0.00306 -0.01380 0.00002 0.01407 -0.00805 58 4XY 0.00203 -0.00503 0.00287 0.00620 0.00099 59 4XZ -0.00376 0.00472 -0.00542 -0.00659 -0.00221 60 4YZ 0.00293 0.00979 -0.00082 -0.01397 0.00366 61 5 C 1S 0.08950 -0.04006 -0.05624 0.04718 0.06093 62 2S -0.08257 0.02813 0.04242 -0.04762 -0.07912 63 2PX -0.04144 0.07509 -0.03929 0.02429 -0.03379 64 2PY -0.05799 -0.05635 0.06927 0.06361 0.01582 65 2PZ -0.06934 -0.02168 0.04413 0.11601 -0.04130 66 3S -1.68844 0.77918 1.04287 -0.89013 -0.77293 67 3PX -0.13366 0.20938 -0.04383 -0.05899 -0.14025 68 3PY -0.42782 -0.28977 0.25355 0.24631 0.16598 69 3PZ -0.14889 -0.22143 0.05091 0.61041 -0.21107 70 4XX 0.00127 0.00552 0.00069 -0.00716 0.00147 71 4YY 0.01598 0.00003 -0.01412 -0.00020 0.00929 72 4ZZ -0.00306 -0.01380 -0.00002 0.01407 0.00805 73 4XY 0.00203 0.00503 0.00287 -0.00620 0.00099 74 4XZ 0.00376 0.00472 0.00542 -0.00659 0.00221 75 4YZ 0.00293 -0.00979 -0.00082 0.01397 0.00366 76 6 C 1S 0.01119 0.05798 0.01613 -0.01388 -0.05306 77 2S -0.05635 -0.06590 -0.03085 0.00159 0.09865 78 2PX -0.08097 -0.05041 -0.08050 0.11578 -0.00784 79 2PY -0.01727 0.02179 0.02449 0.07638 -0.11594 80 2PZ 0.05176 -0.09675 -0.00030 0.24660 0.00204 81 3S 0.09131 -0.97276 -0.17478 0.28067 0.64910 82 3PX -0.17542 -0.18978 -0.14417 0.35023 0.03874 83 3PY 0.19683 0.18797 0.20274 0.45407 -0.71123 84 3PZ 0.28846 -0.33789 -0.27990 0.90890 -0.05768 85 4XX 0.00505 0.00790 0.00953 0.00447 -0.00100 86 4YY -0.00571 -0.00294 -0.00109 0.00041 0.00098 87 4ZZ -0.00016 0.00409 -0.00580 -0.00912 -0.00683 88 4XY 0.00200 0.00784 0.00770 -0.00477 -0.00274 89 4XZ -0.00644 -0.00182 -0.00639 0.00619 -0.00337 90 4YZ -0.01274 0.00489 0.00974 -0.00942 0.00238 91 7 H 1S -0.04306 0.01250 -0.03509 0.00982 0.01037 92 2S -1.09005 -0.07837 -0.63289 -0.34407 0.81299 93 8 H 1S 0.04306 0.01249 0.03509 0.00982 -0.01037 94 2S 1.09005 -0.07839 0.63289 -0.34407 -0.81299 95 9 H 1S 0.01360 -0.00715 -0.00656 0.01208 0.05379 96 2S -0.11891 0.50106 -0.27019 0.38183 1.07654 97 10 H 1S -0.01524 0.01037 -0.01782 -0.04557 -0.02976 98 2S -0.72202 -0.44683 0.19795 -0.03016 -0.67633 99 11 H 1S 0.01524 0.01037 0.01782 -0.04557 0.02976 100 2S 0.72202 -0.44684 -0.19796 -0.03016 0.67633 101 12 H 1S -0.01360 -0.00715 0.00656 0.01208 -0.05379 102 2S 0.11891 0.50106 0.27020 0.38183 -1.07654 103 13 C 1S 0.00000 -0.00122 0.00000 -0.06762 0.00000 104 2S 0.00000 -0.00712 0.00000 0.13366 0.00000 105 2PX 0.00000 0.27870 0.00000 0.20379 0.00000 106 2PY 0.13770 0.00000 -0.00393 0.00000 0.02689 107 2PZ 0.00000 0.06799 0.00000 -0.05405 0.00000 108 3S 0.00000 -0.15873 0.00000 0.75161 0.00000 109 3PX 0.00001 0.77647 0.00001 0.63205 0.00000 110 3PY 0.26593 0.00000 0.17516 0.00000 -0.04706 111 3PZ 0.00000 0.14434 0.00000 -0.17640 0.00000 112 4XX 0.00000 -0.00059 0.00000 0.00519 0.00000 113 4YY 0.00000 0.00248 0.00000 -0.00989 0.00000 114 4ZZ 0.00000 -0.00101 0.00000 0.00268 0.00000 115 4XY -0.00847 0.00000 -0.00149 0.00000 -0.00527 116 4XZ 0.00000 0.00904 0.00000 0.01675 0.00000 117 4YZ 0.00815 0.00000 0.00413 0.00000 0.00040 118 14 C 1S -0.00594 -0.03735 0.07994 -0.03351 0.05054 119 2S 0.00009 0.05548 -0.08676 0.03758 -0.08967 120 2PX 0.04516 -0.10706 -0.04066 0.07635 -0.03258 121 2PY 0.07400 -0.02986 -0.03756 -0.07114 0.00638 122 2PZ -0.00236 -0.02228 0.16874 0.00782 0.10590 123 3S 0.07284 0.56104 -1.47979 0.69627 -0.56939 124 3PX 0.13710 -0.33953 -0.22868 0.22675 -0.13791 125 3PY 0.17642 -0.27422 -0.34037 -0.34043 0.22995 126 3PZ -0.12916 -0.05024 0.63602 -0.04217 0.53056 127 4XX -0.00518 -0.00828 0.00123 -0.01025 0.00689 128 4YY -0.00771 0.01243 0.01307 0.00270 0.00878 129 4ZZ 0.00506 -0.00214 0.00385 0.00534 0.00243 130 4XY -0.00291 -0.00985 0.00108 0.02079 -0.00099 131 4XZ -0.00032 0.00549 -0.00166 0.00225 0.00202 132 4YZ -0.00144 0.00733 -0.00439 0.00932 -0.00405 133 15 C 1S 0.00594 -0.03735 -0.07994 -0.03351 -0.05054 134 2S -0.00009 0.05548 0.08677 0.03758 0.08967 135 2PX -0.04517 -0.10706 0.04066 0.07635 0.03258 136 2PY 0.07400 0.02986 -0.03756 0.07114 0.00638 137 2PZ 0.00236 -0.02228 -0.16874 0.00782 -0.10590 138 3S -0.07283 0.56102 1.47980 0.69627 0.56939 139 3PX -0.13710 -0.33953 0.22867 0.22675 0.13790 140 3PY 0.17643 0.27422 -0.34036 0.34043 0.22995 141 3PZ 0.12916 -0.05023 -0.63602 -0.04217 -0.53056 142 4XX 0.00518 -0.00828 -0.00123 -0.01025 -0.00689 143 4YY 0.00771 0.01243 -0.01307 0.00270 -0.00878 144 4ZZ -0.00506 -0.00214 -0.00385 0.00534 -0.00243 145 4XY -0.00291 0.00985 0.00108 -0.02079 -0.00099 146 4XZ 0.00032 0.00549 0.00166 0.00225 -0.00202 147 4YZ -0.00144 -0.00733 -0.00439 -0.00932 -0.00405 148 16 H 1S 0.00000 -0.01901 0.00000 0.00176 0.00000 149 2S 0.00000 -0.36049 0.00000 -0.35537 0.00000 150 17 H 1S 0.02119 -0.02113 0.02916 0.02562 0.03406 151 2S 0.03173 -0.47163 1.12397 -0.31485 0.90751 152 18 H 1S -0.02119 -0.02112 -0.02916 0.02562 -0.03406 153 2S -0.03173 -0.47161 -1.12398 -0.31486 -0.90751 154 19 H 1S 0.00000 0.01560 0.00000 0.02806 0.00000 155 2S 0.00001 1.04657 0.00001 0.28199 0.00000 156 20 H 1S 0.01286 0.01973 0.01446 -0.03349 -0.01350 157 2S -0.37196 -0.02851 0.42585 0.08657 -0.35833 158 21 H 1S -0.01286 0.01973 -0.01446 -0.03349 0.01350 159 2S 0.37196 -0.02851 -0.42585 0.08658 0.35834 160 22 O 1S -0.01839 0.04414 -0.00120 0.03551 0.00263 161 2S 0.00535 -0.06983 -0.00338 -0.03605 0.00549 162 2PX -0.04610 -0.12669 -0.01378 0.01374 0.00555 163 2PY 0.03548 -0.07462 0.03991 -0.10704 0.01546 164 2PZ 0.00386 0.01920 0.00843 -0.05832 -0.02365 165 3S 0.30303 -0.57524 0.02066 -0.50543 -0.09136 166 3PX -0.01672 -0.27240 -0.07370 -0.00290 -0.02407 167 3PY 0.05818 -0.17322 0.07180 -0.23281 -0.01897 168 3PZ 0.02521 0.04370 -0.01433 -0.10449 -0.06069 169 4XX -0.01292 0.00562 -0.00618 0.01630 -0.00183 170 4YY -0.01100 0.01019 0.00276 0.01507 0.00181 171 4ZZ -0.01281 0.01551 -0.00510 0.01573 0.00718 172 4XY 0.00239 -0.00116 -0.00425 -0.00743 -0.00075 173 4XZ 0.00696 0.00339 0.00381 0.00342 0.00582 174 4YZ -0.00366 0.00301 0.00539 0.00879 -0.00122 175 23 O 1S 0.01840 0.04414 0.00120 0.03551 -0.00263 176 2S -0.00536 -0.06983 0.00338 -0.03605 -0.00549 177 2PX 0.04610 -0.12669 0.01378 0.01374 -0.00555 178 2PY 0.03548 0.07462 0.03991 0.10704 0.01545 179 2PZ -0.00386 0.01920 -0.00843 -0.05832 0.02365 180 3S -0.30304 -0.57523 -0.02067 -0.50543 0.09136 181 3PX 0.01671 -0.27241 0.07370 -0.00290 0.02407 182 3PY 0.05818 0.17322 0.07180 0.23281 -0.01897 183 3PZ -0.02521 0.04370 0.01433 -0.10449 0.06069 184 4XX 0.01292 0.00562 0.00618 0.01630 0.00183 185 4YY 0.01100 0.01019 -0.00276 0.01507 -0.00181 186 4ZZ 0.01281 0.01551 0.00510 0.01573 -0.00718 187 4XY 0.00239 0.00116 -0.00425 0.00742 -0.00075 188 4XZ -0.00696 0.00339 -0.00381 0.00342 -0.00582 189 4YZ -0.00366 -0.00301 0.00539 -0.00879 -0.00122 56 57 58 59 60 V V V V V Eigenvalues -- 0.21061 0.22032 0.22370 0.22763 0.23995 1 1 C 1S 0.03005 -0.04426 0.00956 0.00417 -0.00423 2 2S -0.05270 0.01572 -0.05337 0.00776 0.01482 3 2PX -0.08693 -0.13947 0.07006 -0.05281 0.09249 4 2PY 0.12470 -0.07298 -0.03858 -0.03470 0.03034 5 2PZ 0.01165 0.11935 -0.01908 -0.01027 -0.07430 6 3S -0.72675 0.99886 0.04579 -0.31233 0.23528 7 3PX -0.20902 -0.63576 0.17061 -0.06042 0.47585 8 3PY 0.43486 -0.33039 0.01911 -0.17220 0.13983 9 3PZ 0.06391 0.36238 -0.01482 0.06058 -0.29352 10 4XX -0.01172 -0.00744 0.00930 -0.00198 0.00485 11 4YY 0.00372 0.00115 -0.01064 0.00451 -0.00436 12 4ZZ 0.00601 -0.00464 -0.00211 -0.00372 0.00355 13 4XY 0.00873 -0.02124 0.00843 0.00189 -0.00545 14 4XZ 0.00486 0.01330 -0.00369 0.00366 -0.00600 15 4YZ -0.00793 0.01237 0.00476 0.00163 0.00395 16 2 C 1S 0.03005 -0.04426 0.00956 -0.00417 0.00423 17 2S -0.05270 0.01572 -0.05337 -0.00777 -0.01482 18 2PX -0.08693 -0.13947 0.07006 0.05282 -0.09250 19 2PY -0.12470 0.07297 0.03859 -0.03470 0.03034 20 2PZ 0.01165 0.11935 -0.01908 0.01026 0.07430 21 3S -0.72675 0.99888 0.04576 0.31229 -0.23526 22 3PX -0.20902 -0.63575 0.17060 0.06046 -0.47587 23 3PY -0.43486 0.33038 -0.01910 -0.17221 0.13984 24 3PZ 0.06391 0.36238 -0.01481 -0.06060 0.29353 25 4XX -0.01172 -0.00744 0.00930 0.00198 -0.00485 26 4YY 0.00372 0.00115 -0.01064 -0.00452 0.00436 27 4ZZ 0.00601 -0.00464 -0.00211 0.00372 -0.00355 28 4XY -0.00873 0.02124 -0.00843 0.00189 -0.00545 29 4XZ 0.00486 0.01330 -0.00369 -0.00366 0.00600 30 4YZ 0.00793 -0.01237 -0.00476 0.00163 0.00395 31 3 C 1S 0.01395 0.03458 -0.05185 -0.00097 0.04628 32 2S -0.01094 -0.04111 0.04458 -0.00651 -0.04055 33 2PX 0.16652 -0.20528 -0.06902 0.03050 0.03157 34 2PY 0.18844 0.11462 -0.01890 -0.00196 0.00499 35 2PZ -0.03601 0.11098 -0.11483 -0.00369 -0.03113 36 3S -0.20959 -0.62439 0.94535 0.02398 -1.08686 37 3PX 0.65188 -0.88587 -0.52973 -0.20295 0.13473 38 3PY 0.79118 0.55935 -0.08785 -0.04720 -0.07627 39 3PZ -0.16862 0.43682 -0.28554 -0.06876 0.00181 40 4XX 0.00428 0.00718 -0.01331 -0.00263 0.00914 41 4YY -0.00451 -0.00336 0.00511 -0.00360 -0.01962 42 4ZZ 0.00057 0.00108 -0.00212 0.00512 0.01588 43 4XY 0.00386 -0.01028 -0.00478 -0.00718 -0.00630 44 4XZ 0.00512 -0.00723 -0.00081 0.01652 0.00126 45 4YZ -0.00251 0.01076 -0.00557 0.00184 0.00951 46 4 C 1S -0.00966 -0.01046 0.02799 0.02002 0.02523 47 2S -0.00442 0.01359 -0.03426 -0.02156 -0.02423 48 2PX 0.02190 -0.01423 0.08072 0.30129 -0.07441 49 2PY 0.01293 -0.00295 -0.03338 0.05501 0.30685 50 2PZ -0.05413 0.05536 -0.06508 -0.01106 -0.02182 51 3S 0.20271 0.10532 -0.52401 -0.36242 -0.46779 52 3PX -0.05014 0.04104 0.36674 1.24041 -0.29131 53 3PY -0.05313 -0.06351 -0.13815 0.26072 1.26379 54 3PZ -0.40413 0.05173 -0.08064 0.01961 -0.08752 55 4XX 0.01390 0.00036 0.00318 -0.00172 -0.00766 56 4YY -0.00229 0.00340 -0.00262 0.00615 0.02359 57 4ZZ -0.01419 -0.00690 0.00432 -0.00211 -0.01339 58 4XY 0.00554 -0.00487 -0.01585 0.00817 -0.00247 59 4XZ -0.00523 0.01095 -0.00341 -0.00380 -0.00457 60 4YZ -0.00087 -0.01439 0.00876 -0.00052 -0.00088 61 5 C 1S -0.00966 -0.01046 0.02799 -0.02001 -0.02523 62 2S -0.00442 0.01359 -0.03427 0.02156 0.02423 63 2PX 0.02190 -0.01424 0.08075 -0.30128 0.07441 64 2PY -0.01293 0.00295 0.03338 0.05501 0.30685 65 2PZ -0.05413 0.05536 -0.06508 0.01105 0.02182 66 3S 0.20271 0.10532 -0.52403 0.36237 0.46778 67 3PX -0.05015 0.04099 0.36686 -1.24038 0.29131 68 3PY 0.05313 0.06351 0.13814 0.26072 1.26380 69 3PZ -0.40413 0.05173 -0.08064 -0.01961 0.08753 70 4XX 0.01390 0.00036 0.00318 0.00172 0.00766 71 4YY -0.00229 0.00340 -0.00262 -0.00615 -0.02359 72 4ZZ -0.01419 -0.00690 0.00432 0.00211 0.01339 73 4XY -0.00554 0.00487 0.01585 0.00817 -0.00247 74 4XZ -0.00523 0.01095 -0.00341 0.00380 0.00457 75 4YZ 0.00087 0.01439 -0.00876 -0.00053 -0.00088 76 6 C 1S 0.01395 0.03458 -0.05185 0.00096 -0.04628 77 2S -0.01094 -0.04111 0.04457 0.00652 0.04055 78 2PX 0.16652 -0.20528 -0.06902 -0.03050 -0.03157 79 2PY -0.18844 -0.11462 0.01890 -0.00196 0.00499 80 2PZ -0.03601 0.11098 -0.11483 0.00367 0.03114 81 3S -0.20958 -0.62439 0.94536 -0.02387 1.08684 82 3PX 0.65188 -0.88586 -0.52975 0.20293 -0.13473 83 3PY -0.79118 -0.55936 0.08785 -0.04716 -0.07628 84 3PZ -0.16863 0.43682 -0.28554 0.06872 -0.00179 85 4XX 0.00428 0.00718 -0.01331 0.00263 -0.00914 86 4YY -0.00451 -0.00336 0.00511 0.00361 0.01962 87 4ZZ 0.00057 0.00108 -0.00212 -0.00512 -0.01588 88 4XY -0.00386 0.01028 0.00478 -0.00718 -0.00630 89 4XZ 0.00512 -0.00723 -0.00080 -0.01652 -0.00126 90 4YZ 0.00251 -0.01076 0.00557 0.00184 0.00951 91 7 H 1S -0.03592 0.04063 0.00772 -0.01680 0.02732 92 2S 0.76817 0.21289 -0.16049 0.05577 -0.44562 93 8 H 1S -0.03592 0.04063 0.00772 0.01680 -0.02732 94 2S 0.76817 0.21288 -0.16048 -0.05580 0.44563 95 9 H 1S -0.03788 -0.02161 0.01588 -0.01979 -0.10540 96 2S -0.86112 -0.33461 -0.20739 -0.00638 0.16480 97 10 H 1S 0.00862 0.00203 -0.01774 -0.04133 -0.04741 98 2S 0.11523 -0.08401 0.01742 -1.11116 -0.09517 99 11 H 1S 0.00862 0.00203 -0.01774 0.04133 0.04741 100 2S 0.11523 -0.08396 0.01732 1.11116 0.09517 101 12 H 1S -0.03788 -0.02161 0.01588 0.01979 0.10540 102 2S -0.86112 -0.33461 -0.20740 0.00638 -0.16481 103 13 C 1S -0.06735 -0.04097 -0.08862 0.00000 0.00000 104 2S 0.09611 0.04931 0.10845 0.00000 0.00000 105 2PX 0.04011 0.06540 0.09834 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 -0.08505 0.07976 107 2PZ -0.08567 -0.17238 0.19242 0.00001 0.00000 108 3S 0.95303 0.54309 1.49958 0.00006 -0.00001 109 3PX 0.31548 0.27781 0.48774 0.00002 0.00000 110 3PY 0.00000 0.00000 0.00001 -0.14753 -0.24773 111 3PZ -0.24183 -0.62137 0.29863 0.00002 0.00001 112 4XX 0.00788 -0.00048 0.00999 0.00000 0.00000 113 4YY -0.01137 -0.01505 -0.01347 0.00000 0.00000 114 4ZZ -0.00270 0.01590 -0.00457 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.01157 -0.00583 116 4XZ 0.01876 0.00913 0.00634 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 -0.00656 -0.00399 118 14 C 1S -0.03405 0.02805 0.06163 -0.03219 -0.02302 119 2S 0.05021 -0.04966 -0.07673 0.02776 0.02252 120 2PX 0.02706 0.07490 -0.01168 -0.10064 -0.06212 121 2PY -0.01089 0.05887 0.11710 0.04456 0.21046 122 2PZ 0.10812 -0.03673 -0.07143 -0.04469 -0.06439 123 3S 0.59101 -0.42931 -1.04959 0.70492 0.44980 124 3PX 0.23333 0.27219 -0.20928 -0.11601 -0.28453 125 3PY -0.14752 0.23104 0.34247 0.17702 0.79174 126 3PZ 0.42728 -0.23069 -0.30255 -0.13247 -0.21910 127 4XX -0.00929 -0.00401 0.01609 -0.00623 0.00238 128 4YY 0.01263 0.00141 -0.00065 -0.00662 -0.01689 129 4ZZ -0.00058 0.00365 -0.00438 0.00943 0.01083 130 4XY -0.00007 0.00630 0.00203 0.00384 0.00191 131 4XZ -0.00617 -0.00552 0.00309 0.00787 0.00533 132 4YZ 0.01352 -0.02229 -0.01504 0.00019 0.00211 133 15 C 1S -0.03405 0.02805 0.06162 0.03219 0.02302 134 2S 0.05021 -0.04966 -0.07673 -0.02776 -0.02252 135 2PX 0.02706 0.07490 -0.01169 0.10064 0.06212 136 2PY 0.01089 -0.05887 -0.11710 0.04455 0.21046 137 2PZ 0.10812 -0.03673 -0.07143 0.04469 0.06439 138 3S 0.59101 -0.42933 -1.04953 -0.70500 -0.44978 139 3PX 0.23333 0.27219 -0.20929 0.11598 0.28455 140 3PY 0.14752 -0.23104 -0.34248 0.17699 0.79174 141 3PZ 0.42727 -0.23069 -0.30256 0.13245 0.21911 142 4XX -0.00929 -0.00401 0.01609 0.00623 -0.00238 143 4YY 0.01263 0.00141 -0.00066 0.00662 0.01689 144 4ZZ -0.00058 0.00365 -0.00438 -0.00943 -0.01083 145 4XY 0.00007 -0.00630 -0.00203 0.00384 0.00191 146 4XZ -0.00617 -0.00552 0.00309 -0.00787 -0.00533 147 4YZ -0.01352 0.02229 0.01504 0.00019 0.00211 148 16 H 1S -0.01216 0.07064 -0.05349 0.00000 0.00000 149 2S -0.25482 0.46359 -1.33658 -0.00007 0.00000 150 17 H 1S 0.00696 -0.04309 -0.04997 0.01083 0.03175 151 2S 0.14217 0.03276 0.19657 -0.32453 -0.01897 152 18 H 1S 0.00696 -0.04309 -0.04997 -0.01083 -0.03175 153 2S 0.14216 0.03277 0.19654 0.32455 0.01897 154 19 H 1S 0.01887 0.01174 0.05961 0.00000 0.00000 155 2S -0.25970 -0.16346 0.05222 0.00000 0.00000 156 20 H 1S 0.03671 -0.05214 0.06549 0.03426 -0.02953 157 2S 0.14912 -0.24153 0.75306 1.25140 -0.63809 158 21 H 1S 0.03671 -0.05214 0.06549 -0.03425 0.02953 159 2S 0.14911 -0.24157 0.75317 -1.25133 0.63810 160 22 O 1S 0.03783 0.00912 0.00748 0.01643 0.00386 161 2S -0.04459 -0.03012 0.00319 -0.01871 0.00346 162 2PX -0.03158 0.09735 0.11195 -0.00934 0.01039 163 2PY -0.13472 -0.08251 -0.08166 -0.07121 -0.03817 164 2PZ -0.05986 -0.06054 -0.08575 0.03346 -0.00416 165 3S -0.53840 -0.06448 -0.16616 -0.22984 -0.14067 166 3PX -0.05664 0.27073 0.22420 -0.03568 0.05932 167 3PY -0.25478 -0.21987 -0.24088 -0.08882 -0.12045 168 3PZ -0.10649 -0.11823 -0.17436 0.03703 0.00267 169 4XX 0.01911 0.00057 -0.00155 0.01308 0.00050 170 4YY 0.01175 -0.00346 0.00155 0.00215 -0.00325 171 4ZZ 0.01454 -0.00450 0.01511 0.00808 0.00992 172 4XY -0.00179 -0.00787 0.00103 0.00165 0.01242 173 4XZ 0.00332 0.01128 0.00524 -0.00520 0.00481 174 4YZ 0.00573 -0.00449 -0.00092 0.00227 -0.00829 175 23 O 1S 0.03783 0.00912 0.00748 -0.01643 -0.00386 176 2S -0.04459 -0.03012 0.00319 0.01871 -0.00346 177 2PX -0.03158 0.09735 0.11195 0.00935 -0.01039 178 2PY 0.13472 0.08251 0.08167 -0.07120 -0.03817 179 2PZ -0.05986 -0.06055 -0.08574 -0.03346 0.00416 180 3S -0.53840 -0.06448 -0.16619 0.22982 0.14068 181 3PX -0.05664 0.27073 0.22419 0.03569 -0.05932 182 3PY 0.25477 0.21987 0.24089 -0.08880 -0.12046 183 3PZ -0.10649 -0.11824 -0.17435 -0.03704 -0.00268 184 4XX 0.01911 0.00057 -0.00155 -0.01308 -0.00050 185 4YY 0.01175 -0.00346 0.00155 -0.00215 0.00325 186 4ZZ 0.01454 -0.00450 0.01511 -0.00807 -0.00992 187 4XY 0.00179 0.00787 -0.00103 0.00165 0.01242 188 4XZ 0.00332 0.01128 0.00524 0.00520 -0.00481 189 4YZ -0.00573 0.00449 0.00092 0.00227 -0.00829 61 62 63 64 65 V V V V V Eigenvalues -- 0.24671 0.25526 0.28060 0.31711 0.34533 1 1 C 1S -0.02189 -0.00542 0.04920 0.02136 0.00740 2 2S -0.02007 0.01921 -0.07038 0.01369 -0.02070 3 2PX -0.10485 -0.00860 0.12043 -0.10938 0.10773 4 2PY -0.02130 -0.00274 -0.06022 -0.10100 0.11856 5 2PZ 0.01727 0.01963 -0.04252 -0.09362 -0.14200 6 3S 0.54245 0.06624 -1.36091 -1.10311 0.12350 7 3PX -0.43742 -0.03494 0.46213 -0.24812 0.81715 8 3PY -0.15767 0.09693 -1.03945 -0.93129 0.86265 9 3PZ 0.15507 -0.05747 -0.21908 -0.23360 -0.75659 10 4XX -0.01810 0.00344 -0.01221 -0.02007 0.00112 11 4YY -0.00101 0.00133 0.00652 0.01262 -0.01196 12 4ZZ 0.00698 -0.00292 0.00308 0.01003 0.00640 13 4XY -0.01643 -0.00175 -0.00352 0.00317 -0.00600 14 4XZ 0.00888 -0.00165 0.01577 -0.00057 -0.01113 15 4YZ 0.00092 -0.00300 0.00078 0.00080 0.00241 16 2 C 1S -0.02189 0.00542 -0.04920 -0.02136 -0.00740 17 2S -0.02007 -0.01921 0.07038 -0.01369 0.02070 18 2PX -0.10485 0.00859 -0.12043 0.10938 -0.10773 19 2PY 0.02130 -0.00274 -0.06022 -0.10100 0.11856 20 2PZ 0.01727 -0.01963 0.04252 0.09362 0.14200 21 3S 0.54246 -0.06621 1.36091 1.10311 -0.12351 22 3PX -0.43741 0.03493 -0.46214 0.24813 -0.81715 23 3PY 0.15766 0.09693 -1.03945 -0.93130 0.86264 24 3PZ 0.15506 0.05748 0.21907 0.23359 0.75660 25 4XX -0.01810 -0.00344 0.01221 0.02007 -0.00112 26 4YY -0.00101 -0.00133 -0.00652 -0.01262 0.01196 27 4ZZ 0.00698 0.00292 -0.00308 -0.01003 -0.00640 28 4XY 0.01643 -0.00175 -0.00352 0.00317 -0.00600 29 4XZ 0.00888 0.00165 -0.01577 0.00057 0.01113 30 4YZ -0.00092 -0.00300 0.00078 0.00080 0.00241 31 3 C 1S 0.03539 0.01839 -0.05738 -0.02214 0.03970 32 2S -0.02984 -0.02125 0.05969 0.03819 -0.02027 33 2PX -0.08015 0.00072 -0.06834 -0.06971 -0.20302 34 2PY 0.10988 0.01731 -0.09744 -0.03972 0.05514 35 2PZ 0.14368 -0.05562 0.04410 -0.18158 -0.16763 36 3S -0.65709 -0.43184 1.17806 0.31004 -1.08228 37 3PX -0.16330 -0.06897 -0.77964 -0.35834 -1.18263 38 3PY 0.50609 0.08961 -0.41905 0.05251 0.49757 39 3PZ 0.52589 -0.35661 0.33604 -0.59428 -0.65629 40 4XX 0.01128 -0.00333 -0.00214 -0.02676 0.00869 41 4YY -0.00163 -0.00655 0.00869 0.00893 -0.00650 42 4ZZ -0.00133 0.01038 -0.01213 0.01422 0.00077 43 4XY -0.00400 -0.01218 -0.02430 -0.00900 -0.00384 44 4XZ 0.00440 0.00342 -0.00790 -0.00112 -0.02046 45 4YZ 0.00483 -0.02212 0.00600 0.00277 -0.00412 46 4 C 1S 0.03116 -0.03022 0.03884 -0.00848 -0.02960 47 2S -0.04262 0.02795 -0.01566 0.02218 -0.00048 48 2PX 0.03091 -0.01873 0.00358 -0.04488 0.09732 49 2PY -0.08740 -0.14457 -0.01768 0.10494 0.08582 50 2PZ -0.02797 -0.22447 0.13737 -0.07960 -0.08024 51 3S -0.61056 0.43835 -0.84642 0.12692 0.79732 52 3PX 0.24246 -0.08874 -0.00220 -0.11786 0.49189 53 3PY -0.25383 -0.69478 0.15944 0.40543 0.14944 54 3PZ -0.08368 -0.81125 0.80093 -0.31213 -0.78698 55 4XX 0.00357 0.00793 -0.00657 -0.00178 0.00487 56 4YY 0.00365 -0.01162 0.00087 0.00652 0.00390 57 4ZZ -0.00268 -0.00081 0.01142 -0.00293 -0.01196 58 4XY -0.01387 -0.00155 -0.00396 -0.00293 -0.00206 59 4XZ -0.00856 -0.00484 0.00400 0.00159 0.02358 60 4YZ -0.00971 -0.00645 0.00545 0.00146 -0.00123 61 5 C 1S 0.03116 0.03022 -0.03884 0.00848 0.02960 62 2S -0.04262 -0.02795 0.01566 -0.02218 0.00048 63 2PX 0.03091 0.01873 -0.00358 0.04488 -0.09732 64 2PY 0.08740 -0.14457 -0.01768 0.10494 0.08582 65 2PZ -0.02798 0.22447 -0.13737 0.07960 0.08024 66 3S -0.61055 -0.43838 0.84642 -0.12692 -0.79732 67 3PX 0.24244 0.08876 0.00219 0.11786 -0.49189 68 3PY 0.25383 -0.69477 0.15944 0.40543 0.14943 69 3PZ -0.08371 0.81124 -0.80093 0.31214 0.78699 70 4XX 0.00357 -0.00793 0.00657 0.00178 -0.00487 71 4YY 0.00365 0.01162 -0.00087 -0.00652 -0.00390 72 4ZZ -0.00268 0.00081 -0.01142 0.00293 0.01196 73 4XY 0.01387 -0.00155 -0.00396 -0.00293 -0.00206 74 4XZ -0.00856 0.00484 -0.00400 -0.00159 -0.02358 75 4YZ 0.00971 -0.00645 0.00545 0.00146 -0.00123 76 6 C 1S 0.03539 -0.01839 0.05738 0.02214 -0.03970 77 2S -0.02984 0.02125 -0.05969 -0.03819 0.02027 78 2PX -0.08014 -0.00073 0.06834 0.06971 0.20302 79 2PY -0.10988 0.01730 -0.09744 -0.03972 0.05514 80 2PZ 0.14368 0.05562 -0.04410 0.18158 0.16763 81 3S -0.65712 0.43182 -1.17807 -0.31004 1.08228 82 3PX -0.16330 0.06895 0.77964 0.35835 1.18264 83 3PY -0.50609 0.08959 -0.41905 0.05251 0.49757 84 3PZ 0.52588 0.35663 -0.33604 0.59428 0.65629 85 4XX 0.01128 0.00333 0.00214 0.02676 -0.00869 86 4YY -0.00163 0.00655 -0.00869 -0.00893 0.00650 87 4ZZ -0.00133 -0.01038 0.01213 -0.01422 -0.00077 88 4XY 0.00401 -0.01218 -0.02430 -0.00900 -0.00384 89 4XZ 0.00440 -0.00342 0.00790 0.00112 0.02046 90 4YZ -0.00483 -0.02212 0.00600 0.00277 -0.00412 91 7 H 1S 0.00801 0.01017 -0.04898 -0.03225 0.05277 92 2S 0.18728 0.03802 -0.56804 -0.06947 -0.32767 93 8 H 1S 0.00801 -0.01017 0.04898 0.03225 -0.05277 94 2S 0.18727 -0.03801 0.56804 0.06947 0.32767 95 9 H 1S -0.01286 -0.02893 0.03692 0.03429 -0.03495 96 2S -0.30423 -0.01457 0.12446 -0.05014 -0.12200 97 10 H 1S -0.06391 0.02299 0.01603 0.00999 0.06529 98 2S 0.10036 0.70568 -0.09938 0.13089 -0.28678 99 11 H 1S -0.06391 -0.02300 -0.01603 -0.00999 -0.06529 100 2S 0.10040 -0.70567 0.09938 -0.13089 0.28679 101 12 H 1S -0.01287 0.02893 -0.03692 -0.03429 0.03495 102 2S -0.30422 0.01456 -0.12446 0.05014 0.12200 103 13 C 1S 0.04501 0.00000 0.00000 0.00000 0.00000 104 2S -0.07245 0.00000 0.00000 0.00000 0.00000 105 2PX -0.04967 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 -0.04803 -0.02352 0.17808 -0.18034 107 2PZ 0.32017 0.00001 0.00000 0.00000 0.00000 108 3S -0.48742 0.00000 0.00000 0.00000 0.00000 109 3PX -0.21352 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00001 -0.46208 -0.50787 0.74738 0.01994 111 3PZ 1.04388 0.00002 0.00000 0.00000 0.00000 112 4XX -0.00425 0.00000 0.00000 0.00000 0.00000 113 4YY 0.01707 0.00000 0.00000 0.00000 0.00000 114 4ZZ -0.01693 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.01046 0.00485 -0.00241 0.01075 116 4XZ -0.01682 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 -0.00404 -0.00409 0.01767 -0.00892 118 14 C 1S -0.02609 -0.05592 -0.04359 -0.07638 0.01898 119 2S 0.05508 0.08247 0.04221 0.12042 -0.00612 120 2PX 0.02020 -0.01329 0.16551 -0.09787 0.20320 121 2PY -0.06239 0.24720 0.07205 -0.14668 -0.17273 122 2PZ 0.07734 0.16209 0.13549 0.18871 0.08375 123 3S 0.35100 0.83034 0.88913 1.12004 -0.38083 124 3PX 0.32027 -0.12171 0.82772 -0.21088 0.73784 125 3PY -0.03056 1.02109 0.42546 -0.33112 -0.86097 126 3PZ 0.14851 0.52089 0.59811 0.49191 0.22675 127 4XX -0.00669 0.00576 0.00262 -0.02643 0.00035 128 4YY -0.00135 -0.01991 -0.00769 0.00535 0.00981 129 4ZZ 0.00315 0.01015 -0.00327 0.01242 -0.01031 130 4XY -0.00556 0.00283 -0.00664 -0.00052 0.00479 131 4XZ -0.00435 0.00445 -0.00733 0.00906 -0.00831 132 4YZ 0.00544 -0.00503 -0.00097 -0.00059 0.00103 133 15 C 1S -0.02610 0.05592 0.04358 0.07638 -0.01899 134 2S 0.05508 -0.08247 -0.04221 -0.12042 0.00612 135 2PX 0.02020 0.01329 -0.16551 0.09787 -0.20320 136 2PY 0.06238 0.24720 0.07205 -0.14668 -0.17273 137 2PZ 0.07734 -0.16209 -0.13549 -0.18871 -0.08375 138 3S 0.35103 -0.83033 -0.88913 -1.12004 0.38084 139 3PX 0.32026 0.12172 -0.82772 0.21088 -0.73784 140 3PY 0.03051 1.02109 0.42546 -0.33112 -0.86097 141 3PZ 0.14853 -0.52088 -0.59811 -0.49191 -0.22676 142 4XX -0.00669 -0.00576 -0.00262 0.02643 -0.00035 143 4YY -0.00135 0.01991 0.00769 -0.00535 -0.00981 144 4ZZ 0.00315 -0.01015 0.00327 -0.01242 0.01031 145 4XY 0.00556 0.00283 -0.00664 -0.00052 0.00479 146 4XZ -0.00435 -0.00446 0.00733 -0.00906 0.00831 147 4YZ -0.00544 -0.00503 -0.00097 -0.00059 0.00103 148 16 H 1S -0.08525 0.00000 0.00000 0.00000 0.00000 149 2S -1.01757 -0.00002 0.00000 0.00000 0.00000 150 17 H 1S 0.02589 0.04042 -0.02305 0.01599 -0.01061 151 2S 0.04693 0.72147 0.37870 -0.09785 0.11688 152 18 H 1S 0.02589 -0.04042 0.02305 -0.01599 0.01061 153 2S 0.04696 -0.72147 -0.37870 0.09785 -0.11688 154 19 H 1S -0.01451 0.00000 0.00000 0.00000 0.00000 155 2S 0.41832 0.00001 0.00000 0.00000 0.00000 156 20 H 1S 0.05355 0.03818 -0.03958 -0.02254 -0.03958 157 2S 0.61749 0.46272 -0.14946 -0.23756 0.30409 158 21 H 1S 0.05355 -0.03818 0.03958 0.02254 0.03958 159 2S 0.61748 -0.46269 0.14946 0.23755 -0.30409 160 22 O 1S -0.03260 0.02329 0.00062 0.01570 -0.01218 161 2S 0.02095 -0.01416 0.00780 -0.04135 0.03108 162 2PX -0.14211 0.01072 0.05929 -0.26684 0.09593 163 2PY 0.17323 -0.08662 -0.04792 0.02856 -0.01328 164 2PZ -0.05351 -0.00301 -0.09315 0.12716 -0.04371 165 3S 0.58035 -0.43258 -0.05334 -0.14222 0.22493 166 3PX -0.18578 -0.01432 0.14468 -0.51035 0.11745 167 3PY 0.37127 -0.22127 -0.10289 0.09513 0.09887 168 3PZ -0.06495 -0.08426 -0.23792 0.24143 -0.12288 169 4XX -0.00935 0.01835 0.00931 0.01059 0.00608 170 4YY -0.01734 0.00319 -0.00435 -0.00116 0.00866 171 4ZZ -0.02076 0.01184 0.00206 -0.00691 -0.00534 172 4XY 0.00755 0.01083 0.01168 -0.00556 -0.00975 173 4XZ -0.01143 0.00000 -0.00031 0.00077 -0.00960 174 4YZ 0.00211 -0.00664 -0.00694 0.00349 0.01422 175 23 O 1S -0.03260 -0.02329 -0.00062 -0.01570 0.01218 176 2S 0.02095 0.01416 -0.00780 0.04135 -0.03108 177 2PX -0.14210 -0.01072 -0.05929 0.26684 -0.09593 178 2PY -0.17323 -0.08662 -0.04792 0.02856 -0.01328 179 2PZ -0.05351 0.00301 0.09315 -0.12716 0.04371 180 3S 0.58033 0.43260 0.05334 0.14222 -0.22493 181 3PX -0.18578 0.01432 -0.14468 0.51035 -0.11745 182 3PY -0.37126 -0.22129 -0.10289 0.09513 0.09887 183 3PZ -0.06496 0.08425 0.23791 -0.24143 0.12288 184 4XX -0.00935 -0.01835 -0.00931 -0.01059 -0.00608 185 4YY -0.01734 -0.00319 0.00435 0.00116 -0.00867 186 4ZZ -0.02076 -0.01184 -0.00206 0.00691 0.00534 187 4XY -0.00755 0.01083 0.01168 -0.00556 -0.00975 188 4XZ -0.01143 0.00000 0.00031 -0.00077 0.00960 189 4YZ -0.00211 -0.00664 -0.00694 0.00349 0.01422 66 67 68 69 70 V V V V V Eigenvalues -- 0.39853 0.42239 0.48770 0.50024 0.51628 1 1 C 1S 0.04684 0.08301 -0.01015 -0.00123 -0.00844 2 2S -0.01711 -0.00265 -0.28172 -0.02249 -0.14083 3 2PX 0.18850 0.08237 -0.15687 -0.08789 -0.09213 4 2PY 0.05253 -0.19142 -0.30715 -0.24081 -0.17261 5 2PZ -0.09135 0.00100 0.01670 0.15608 -0.03267 6 3S -1.21173 -3.57837 0.26445 -0.03878 0.10764 7 3PX 1.57118 0.79644 0.14425 0.12081 0.09472 8 3PY 0.38939 -2.68818 0.51509 0.39369 0.28440 9 3PZ -0.65373 -0.39425 -0.04421 -0.15943 0.08859 10 4XX 0.01020 -0.00733 -0.00397 0.03553 -0.00378 11 4YY 0.00589 0.02093 -0.06638 -0.02733 -0.03540 12 4ZZ -0.00913 -0.00834 0.01633 0.00756 0.01362 13 4XY -0.00359 -0.00826 0.01749 -0.00481 -0.00841 14 4XZ -0.00943 0.00444 0.00833 -0.01389 0.00521 15 4YZ 0.00510 0.00359 -0.01885 0.00479 0.01247 16 2 C 1S -0.04684 -0.08301 -0.01015 -0.00123 -0.00844 17 2S 0.01711 0.00265 -0.28172 -0.02249 -0.14083 18 2PX -0.18850 -0.08236 -0.15687 -0.08789 -0.09213 19 2PY 0.05253 -0.19142 0.30715 0.24081 0.17261 20 2PZ 0.09135 -0.00100 0.01670 0.15608 -0.03267 21 3S 1.21173 3.57837 0.26445 -0.03878 0.10765 22 3PX -1.57118 -0.79644 0.14425 0.12082 0.09472 23 3PY 0.38938 -2.68818 -0.51508 -0.39369 -0.28440 24 3PZ 0.65373 0.39423 -0.04421 -0.15944 0.08858 25 4XX -0.01020 0.00733 -0.00397 0.03553 -0.00378 26 4YY -0.00589 -0.02093 -0.06638 -0.02733 -0.03540 27 4ZZ 0.00913 0.00834 0.01633 0.00756 0.01362 28 4XY -0.00359 -0.00826 -0.01749 0.00481 0.00841 29 4XZ 0.00943 -0.00444 0.00833 -0.01389 0.00521 30 4YZ 0.00510 0.00359 0.01884 -0.00479 -0.01247 31 3 C 1S 0.05071 0.07509 0.01199 0.00877 0.00981 32 2S -0.02133 -0.05441 -0.01875 -0.02489 0.03060 33 2PX -0.12376 0.15070 0.08401 0.11245 -0.00926 34 2PY 0.07549 0.10555 -0.05875 -0.00399 -0.02770 35 2PZ 0.23926 -0.08271 -0.07507 -0.10434 0.22225 36 3S -1.67134 -1.84388 -0.02016 -0.08887 -0.32417 37 3PX -0.83578 0.32927 -0.22203 -0.06601 -0.02030 38 3PY 0.90852 1.38705 0.24302 0.21422 0.29200 39 3PZ 1.23849 -0.18413 0.14469 0.23608 -0.35892 40 4XX 0.01077 0.00232 0.03126 0.00892 -0.02287 41 4YY -0.00389 0.00399 -0.01445 0.02691 0.02544 42 4ZZ -0.00899 -0.01006 -0.00725 -0.04016 0.00838 43 4XY -0.01004 -0.00991 -0.02190 -0.01730 -0.02887 44 4XZ -0.00436 0.00929 0.00429 -0.02369 -0.02948 45 4YZ 0.01420 0.01223 0.02466 0.02228 -0.02631 46 4 C 1S -0.00754 -0.03446 -0.00398 -0.00240 -0.00179 47 2S -0.03202 -0.01899 0.02498 -0.11123 -0.06934 48 2PX 0.00556 -0.03751 -0.21531 0.15452 -0.07623 49 2PY -0.13868 -0.01002 -0.15924 -0.00040 0.33028 50 2PZ 0.16076 -0.01420 0.09211 0.23355 -0.02414 51 3S 0.37364 1.16563 0.04794 0.11819 0.14837 52 3PX 0.11520 -0.10503 0.24458 -0.17407 0.17022 53 3PY -0.86463 -0.35860 0.18071 -0.03464 -0.43742 54 3PZ 0.22453 -1.03850 -0.14661 -0.29176 -0.05651 55 4XX 0.00092 0.02096 -0.00444 0.01208 0.01613 56 4YY -0.00647 -0.00079 0.03339 -0.01749 -0.06898 57 4ZZ 0.00325 -0.02240 -0.02075 -0.02885 0.03764 58 4XY -0.00253 -0.00010 -0.02747 0.02423 -0.01511 59 4XZ 0.00623 -0.00954 -0.03351 0.03961 -0.00038 60 4YZ -0.00477 -0.00058 -0.00398 0.01236 -0.01381 61 5 C 1S 0.00754 0.03446 -0.00398 -0.00240 -0.00179 62 2S 0.03202 0.01899 0.02498 -0.11123 -0.06934 63 2PX -0.00556 0.03751 -0.21531 0.15452 -0.07623 64 2PY -0.13868 -0.01002 0.15924 0.00039 -0.33028 65 2PZ -0.16076 0.01420 0.09211 0.23355 -0.02414 66 3S -0.37364 -1.16563 0.04794 0.11819 0.14837 67 3PX -0.11519 0.10503 0.24458 -0.17407 0.17022 68 3PY -0.86463 -0.35861 -0.18071 0.03464 0.43742 69 3PZ -0.22454 1.03850 -0.14661 -0.29176 -0.05651 70 4XX -0.00092 -0.02096 -0.00444 0.01208 0.01613 71 4YY 0.00647 0.00079 0.03339 -0.01749 -0.06898 72 4ZZ -0.00325 0.02240 -0.02075 -0.02885 0.03764 73 4XY -0.00253 -0.00010 0.02747 -0.02423 0.01511 74 4XZ -0.00623 0.00954 -0.03351 0.03961 -0.00038 75 4YZ -0.00477 -0.00058 0.00398 -0.01236 0.01381 76 6 C 1S -0.05071 -0.07509 0.01199 0.00877 0.00981 77 2S 0.02133 0.05441 -0.01876 -0.02489 0.03060 78 2PX 0.12376 -0.15070 0.08401 0.11245 -0.00926 79 2PY 0.07549 0.10555 0.05875 0.00399 0.02770 80 2PZ -0.23926 0.08271 -0.07507 -0.10434 0.22225 81 3S 1.67134 1.84388 -0.02017 -0.08887 -0.32416 82 3PX 0.83577 -0.32927 -0.22203 -0.06601 -0.02030 83 3PY 0.90852 1.38705 -0.24303 -0.21422 -0.29199 84 3PZ -1.23848 0.18414 0.14468 0.23608 -0.35892 85 4XX -0.01077 -0.00232 0.03126 0.00892 -0.02287 86 4YY 0.00389 -0.00399 -0.01445 0.02691 0.02544 87 4ZZ 0.00899 0.01006 -0.00725 -0.04016 0.00838 88 4XY -0.01004 -0.00991 0.02190 0.01730 0.02887 89 4XZ 0.00436 -0.00929 0.00429 -0.02369 -0.02948 90 4YZ 0.01420 0.01223 -0.02466 -0.02228 0.02631 91 7 H 1S 0.09182 0.04103 -0.14645 0.01473 -0.03638 92 2S -0.61774 -0.89288 0.07202 -0.02147 -0.00293 93 8 H 1S -0.09182 -0.04103 -0.14645 0.01473 -0.03638 94 2S 0.61774 0.89288 0.07202 -0.02147 -0.00293 95 9 H 1S -0.01626 0.05852 -0.04489 0.12418 0.09148 96 2S -0.22471 -0.40555 -0.02313 -0.13381 -0.14094 97 10 H 1S 0.01878 0.01680 -0.15993 0.19313 0.01221 98 2S -0.06367 0.25548 0.09477 -0.07713 -0.04823 99 11 H 1S -0.01878 -0.01681 -0.15993 0.19313 0.01221 100 2S 0.06367 -0.25548 0.09477 -0.07713 -0.04823 101 12 H 1S 0.01626 -0.05852 -0.04489 0.12418 0.09148 102 2S 0.22471 0.40555 -0.02313 -0.13381 -0.14094 103 13 C 1S 0.00000 0.00000 -0.00614 0.01207 -0.00766 104 2S 0.00000 0.00000 0.06348 -0.29132 0.20393 105 2PX 0.00000 0.00000 0.23137 -0.40704 0.09820 106 2PY 0.09007 -0.16515 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00533 0.09325 -0.32930 108 3S 0.00000 0.00000 -0.17606 0.63714 -0.51640 109 3PX 0.00000 0.00000 -0.34360 0.84721 -0.21987 110 3PY 0.30664 0.06383 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 -0.21963 -0.14458 0.78788 112 4XX 0.00000 0.00000 -0.03460 0.00420 0.02706 113 4YY 0.00000 0.00000 0.00354 0.02275 -0.02366 114 4ZZ 0.00000 0.00000 0.02438 -0.02313 -0.02064 115 4XY -0.00379 0.00084 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 -0.00703 0.01499 -0.00147 117 4YZ -0.00342 -0.01529 0.00000 0.00000 0.00000 118 14 C 1S -0.01985 0.05639 -0.01437 0.00807 -0.00137 119 2S 0.07959 -0.09740 0.06829 -0.07858 -0.05576 120 2PX -0.23068 0.04619 -0.05732 -0.10219 -0.21044 121 2PY 0.00847 -0.02643 -0.04496 -0.11905 0.21560 122 2PZ 0.08619 -0.17055 0.18806 -0.08113 -0.16551 123 3S -0.15411 -1.18937 -0.09556 0.08595 0.17439 124 3PX -1.23082 -0.40340 0.11626 0.33906 0.29412 125 3PY -0.13762 -0.28950 0.09269 0.10896 -0.25538 126 3PZ 0.25410 -0.65395 -0.22334 -0.08002 0.35486 127 4XX 0.01113 0.00172 -0.00547 -0.01108 -0.02953 128 4YY -0.00184 0.00108 0.01477 -0.04201 0.03364 129 4ZZ -0.00564 -0.00515 -0.02131 0.04144 -0.01707 130 4XY 0.00017 0.00363 -0.00844 0.00552 0.00361 131 4XZ 0.00914 0.00727 0.00498 -0.00134 -0.01007 132 4YZ 0.00538 -0.00107 -0.01931 0.02067 0.02664 133 15 C 1S 0.01985 -0.05639 -0.01437 0.00807 -0.00137 134 2S -0.07959 0.09740 0.06829 -0.07858 -0.05576 135 2PX 0.23068 -0.04619 -0.05732 -0.10219 -0.21044 136 2PY 0.00847 -0.02643 0.04496 0.11905 -0.21560 137 2PZ -0.08619 0.17055 0.18806 -0.08113 -0.16551 138 3S 0.15411 1.18936 -0.09556 0.08595 0.17440 139 3PX 1.23082 0.40340 0.11627 0.33906 0.29412 140 3PY -0.13761 -0.28951 -0.09269 -0.10896 0.25537 141 3PZ -0.25410 0.65395 -0.22334 -0.08002 0.35486 142 4XX -0.01113 -0.00172 -0.00547 -0.01108 -0.02953 143 4YY 0.00184 -0.00108 0.01477 -0.04201 0.03364 144 4ZZ 0.00564 0.00515 -0.02131 0.04144 -0.01707 145 4XY 0.00017 0.00363 0.00844 -0.00552 -0.00361 146 4XZ -0.00914 -0.00727 0.00498 -0.00134 -0.01007 147 4YZ 0.00538 -0.00107 0.01931 -0.02067 -0.02664 148 16 H 1S 0.00000 0.00000 0.10108 -0.03142 -0.12003 149 2S 0.00000 0.00000 0.21444 -0.14311 -0.16314 150 17 H 1S -0.02975 0.01288 -0.11561 0.11647 0.05295 151 2S 0.11708 -0.23648 0.03946 -0.20532 0.06931 152 18 H 1S 0.02975 -0.01288 -0.11561 0.11647 0.05295 153 2S -0.11708 0.23648 0.03946 -0.20532 0.06931 154 19 H 1S 0.00000 0.00000 -0.13180 0.11550 0.04252 155 2S 0.00000 0.00000 -0.00515 0.15898 0.06798 156 20 H 1S -0.01947 0.06473 0.08859 -0.08750 0.07746 157 2S 0.04305 -0.04432 -0.04487 -0.01238 0.02652 158 21 H 1S 0.01947 -0.06473 0.08859 -0.08750 0.07746 159 2S -0.04305 0.04431 -0.04487 -0.01238 0.02652 160 22 O 1S 0.02388 -0.01314 0.00674 -0.00313 -0.00663 161 2S -0.00396 0.03885 -0.11556 0.05305 -0.03889 162 2PX -0.09522 0.12789 -0.03180 -0.09546 -0.03354 163 2PY -0.02094 -0.01202 -0.02868 0.09954 -0.07189 164 2PZ 0.14313 -0.01424 0.05581 -0.06544 -0.07396 165 3S -0.52765 0.14488 0.27697 -0.19954 0.38051 166 3PX -0.35690 0.17092 0.09594 0.03106 -0.06958 167 3PY -0.02627 0.04286 0.01733 -0.15160 0.24553 168 3PZ 0.25651 0.02552 0.03394 -0.07540 -0.08960 169 4XX 0.01095 -0.01170 -0.01352 0.03650 -0.02178 170 4YY 0.01355 0.00915 -0.01976 -0.03952 0.03406 171 4ZZ 0.02095 0.00882 -0.04228 0.02640 -0.03441 172 4XY 0.00812 -0.01132 -0.00632 0.01516 -0.00427 173 4XZ -0.00641 -0.00547 -0.01100 0.01564 -0.02663 174 4YZ 0.00342 0.01071 -0.00330 -0.01454 0.01755 175 23 O 1S -0.02388 0.01314 0.00674 -0.00313 -0.00663 176 2S 0.00396 -0.03885 -0.11556 0.05305 -0.03889 177 2PX 0.09522 -0.12789 -0.03180 -0.09546 -0.03354 178 2PY -0.02094 -0.01202 0.02868 -0.09954 0.07189 179 2PZ -0.14313 0.01424 0.05581 -0.06544 -0.07396 180 3S 0.52764 -0.14488 0.27697 -0.19954 0.38051 181 3PX 0.35690 -0.17092 0.09594 0.03106 -0.06958 182 3PY -0.02627 0.04286 -0.01733 0.15160 -0.24553 183 3PZ -0.25651 -0.02552 0.03394 -0.07540 -0.08960 184 4XX -0.01095 0.01170 -0.01352 0.03650 -0.02178 185 4YY -0.01355 -0.00915 -0.01976 -0.03952 0.03406 186 4ZZ -0.02095 -0.00882 -0.04228 0.02640 -0.03441 187 4XY 0.00812 -0.01132 0.00632 -0.01516 0.00427 188 4XZ 0.00641 0.00547 -0.01100 0.01564 -0.02663 189 4YZ 0.00342 0.01071 0.00330 0.01454 -0.01755 71 72 73 74 75 V V V V V Eigenvalues -- 0.53852 0.55192 0.55507 0.56424 0.59583 1 1 C 1S 0.00253 -0.01509 -0.00710 0.00116 0.00707 2 2S 0.24899 -0.01175 0.16095 -0.15590 0.04251 3 2PX -0.04531 -0.01920 0.00774 0.16587 0.18897 4 2PY -0.04729 0.00059 -0.09204 0.08755 -0.03749 5 2PZ 0.00727 -0.01447 0.35647 0.32972 0.23777 6 3S -0.44164 0.43086 -0.33321 0.23760 -0.07799 7 3PX 0.05911 -0.25574 0.11776 -0.07515 -0.21804 8 3PY 0.11868 0.22012 0.16257 -0.14591 0.03216 9 3PZ -0.05376 0.15617 -0.31177 -0.33102 -0.20276 10 4XX 0.03077 -0.00637 0.00656 -0.01660 0.01633 11 4YY 0.02631 -0.00027 0.01145 -0.01052 0.00096 12 4ZZ -0.00541 -0.00247 -0.00076 -0.00438 0.00155 13 4XY -0.01180 0.00196 0.02978 0.03279 -0.04220 14 4XZ -0.02589 0.00767 -0.00234 0.03214 -0.01967 15 4YZ 0.00144 0.00046 0.01641 0.00831 0.04369 16 2 C 1S 0.00253 0.01509 -0.00710 0.00116 0.00710 17 2S 0.24899 0.01175 0.16095 -0.15590 0.04247 18 2PX -0.04531 0.01920 0.00774 0.16587 0.18898 19 2PY 0.04729 0.00059 0.09204 -0.08755 0.03772 20 2PZ 0.00727 0.01447 0.35647 0.32972 0.23768 21 3S -0.44164 -0.43086 -0.33321 0.23759 -0.07789 22 3PX 0.05911 0.25574 0.11775 -0.07515 -0.21839 23 3PY -0.11867 0.22012 -0.16257 0.14591 -0.03240 24 3PZ -0.05376 -0.15617 -0.31177 -0.33101 -0.20259 25 4XX 0.03077 0.00637 0.00656 -0.01660 0.01633 26 4YY 0.02631 0.00027 0.01145 -0.01052 0.00103 27 4ZZ -0.00541 0.00247 -0.00076 -0.00438 0.00153 28 4XY 0.01180 0.00196 -0.02978 -0.03279 0.04219 29 4XZ -0.02589 -0.00767 -0.00234 0.03214 -0.01970 30 4YZ -0.00144 0.00046 -0.01641 -0.00831 -0.04368 31 3 C 1S -0.00653 -0.01651 0.00418 -0.01182 0.02436 32 2S 0.00289 0.05678 -0.09330 0.14322 -0.20800 33 2PX 0.06922 0.02621 0.22810 -0.24742 0.11329 34 2PY 0.11916 -0.08497 0.09347 -0.17844 0.18733 35 2PZ -0.15672 0.06755 0.10164 -0.02790 -0.07489 36 3S 0.14349 0.16655 0.48078 -0.42726 0.53712 37 3PX 0.02892 0.08323 -0.21329 0.45494 -0.22951 38 3PY -0.30418 -0.09732 -0.42284 0.35681 -0.27413 39 3PZ 0.05784 0.03195 -0.13288 0.17210 0.23704 40 4XX 0.00345 0.00336 0.00461 0.01822 -0.03076 41 4YY 0.02169 -0.00614 -0.04409 -0.02166 0.04675 42 4ZZ -0.02711 0.00075 0.03841 0.01288 -0.01513 43 4XY -0.00562 -0.01084 -0.03235 0.00740 0.00204 44 4XZ -0.01470 0.00028 -0.02208 -0.00975 0.02147 45 4YZ 0.02253 -0.00023 -0.01458 -0.00977 -0.01754 46 4 C 1S 0.00826 0.00627 -0.00348 0.00108 -0.00622 47 2S 0.02029 -0.02013 0.10327 -0.02362 0.07309 48 2PX 0.04567 -0.05218 0.03533 0.09365 -0.05484 49 2PY -0.28570 0.06168 -0.08702 -0.07755 0.16353 50 2PZ 0.03740 0.10470 -0.33390 0.01707 -0.21049 51 3S 0.01430 0.02694 -0.09608 0.05645 -0.41494 52 3PX -0.03305 -0.11725 -0.02549 -0.13306 0.08263 53 3PY 0.43966 -0.02342 0.18166 0.01535 -0.25261 54 3PZ -0.02967 0.10580 0.45419 -0.09218 0.25205 55 4XX -0.01219 -0.01230 -0.03422 -0.02186 0.01198 56 4YY 0.05202 0.00633 0.03790 0.00523 -0.01440 57 4ZZ -0.02434 0.01224 0.01197 0.01224 -0.00974 58 4XY 0.00542 0.00235 0.01732 0.02187 -0.00664 59 4XZ 0.02159 0.00497 0.02293 0.02310 -0.01214 60 4YZ 0.02836 -0.00082 -0.00735 -0.01832 0.05310 61 5 C 1S 0.00826 -0.00627 -0.00348 0.00107 -0.00620 62 2S 0.02029 0.02013 0.10327 -0.02362 0.07304 63 2PX 0.04567 0.05218 0.03533 0.09365 -0.05486 64 2PY 0.28570 0.06168 0.08702 0.07756 -0.16355 65 2PZ 0.03740 -0.10470 -0.33390 0.01707 -0.21054 66 3S 0.01430 -0.02694 -0.09608 0.05645 -0.41487 67 3PX -0.03305 0.11725 -0.02548 -0.13306 0.08283 68 3PY -0.43966 -0.02342 -0.18167 -0.01535 0.25267 69 3PZ -0.02967 -0.10579 0.45419 -0.09218 0.25230 70 4XX -0.01219 0.01230 -0.03422 -0.02186 0.01196 71 4YY 0.05202 -0.00633 0.03790 0.00523 -0.01440 72 4ZZ -0.02434 -0.01224 0.01197 0.01224 -0.00972 73 4XY -0.00542 0.00235 -0.01733 -0.02187 0.00664 74 4XZ 0.02159 -0.00497 0.02293 0.02310 -0.01214 75 4YZ -0.02836 -0.00082 0.00735 0.01832 -0.05311 76 6 C 1S -0.00653 0.01651 0.00418 -0.01182 0.02435 77 2S 0.00289 -0.05678 -0.09330 0.14322 -0.20792 78 2PX 0.06922 -0.02621 0.22810 -0.24742 0.11293 79 2PY -0.11916 -0.08497 -0.09347 0.17844 -0.18724 80 2PZ -0.15672 -0.06755 0.10164 -0.02790 -0.07482 81 3S 0.14349 -0.16654 0.48077 -0.42725 0.53676 82 3PX 0.02892 -0.08324 -0.21329 0.45494 -0.22903 83 3PY 0.30418 -0.09732 0.42284 -0.35681 0.27389 84 3PZ 0.05784 -0.03196 -0.13287 0.17209 0.23720 85 4XX 0.00345 -0.00336 0.00461 0.01822 -0.03078 86 4YY 0.02169 0.00614 -0.04409 -0.02166 0.04675 87 4ZZ -0.02711 -0.00075 0.03841 0.01288 -0.01512 88 4XY 0.00562 -0.01084 0.03235 -0.00740 -0.00201 89 4XZ -0.01470 -0.00029 -0.02208 -0.00975 0.02146 90 4YZ -0.02253 -0.00023 0.01458 0.00977 0.01757 91 7 H 1S 0.13779 -0.02522 -0.03275 -0.20483 0.26417 92 2S 0.00797 0.18104 0.04586 -0.01283 -0.11788 93 8 H 1S 0.13779 0.02522 -0.03275 -0.20483 0.26431 94 2S 0.00797 -0.18104 0.04586 -0.01283 -0.11771 95 9 H 1S 0.05206 -0.02801 -0.12873 -0.13176 0.27315 96 2S 0.00643 0.09928 0.23918 -0.00858 -0.07329 97 10 H 1S 0.07206 0.01543 0.01349 0.04107 0.05507 98 2S -0.05134 0.01560 -0.04902 -0.01268 0.01876 99 11 H 1S 0.07206 -0.01543 0.01349 0.04107 0.05500 100 2S -0.05134 -0.01560 -0.04902 -0.01268 0.01859 101 12 H 1S 0.05206 0.02801 -0.12873 -0.13176 0.27317 102 2S 0.00643 -0.09928 0.23918 -0.00858 -0.07335 103 13 C 1S -0.01336 0.00000 0.00824 -0.02062 -0.01821 104 2S 0.31238 0.00000 -0.06042 0.15611 0.10896 105 2PX 0.33878 0.00000 -0.06777 0.13697 0.15213 106 2PY 0.00000 -0.90616 0.00000 0.00000 -0.00003 107 2PZ -0.48291 0.00000 0.13344 -0.21700 -0.02528 108 3S -0.68020 0.00001 0.01042 -0.19051 -0.06219 109 3PX -0.93347 0.00001 0.15192 -0.20424 -0.17262 110 3PY 0.00001 1.56905 -0.00001 0.00001 0.00000 111 3PZ 1.25303 -0.00001 -0.20287 0.50963 -0.05881 112 4XX 0.03415 0.00000 -0.01680 0.01860 -0.03224 113 4YY -0.05157 0.00000 0.02032 -0.02004 0.00478 114 4ZZ -0.01157 0.00000 0.00662 -0.02589 0.00828 115 4XY 0.00000 0.05797 0.00000 0.00000 0.00002 116 4XZ -0.02521 0.00000 -0.00761 0.01503 0.00874 117 4YZ 0.00000 -0.05594 0.00000 0.00000 -0.00001 118 14 C 1S -0.00128 -0.02898 -0.00150 -0.00661 -0.01864 119 2S -0.06161 0.10605 0.05487 0.00207 0.17386 120 2PX 0.11692 0.00909 0.04139 -0.32192 -0.11782 121 2PY 0.07600 0.23201 0.25433 -0.13503 -0.26581 122 2PZ -0.09874 0.05498 -0.02228 -0.02844 0.20438 123 3S 0.02982 0.15631 -0.06709 0.17996 -0.41598 124 3PX -0.26225 -0.29919 -0.11658 0.46641 0.02249 125 3PY -0.00675 -0.05811 -0.45395 0.20894 0.29833 126 3PZ 0.26647 0.04651 -0.03118 0.08888 -0.27912 127 4XX -0.01728 0.00408 -0.00929 0.00927 -0.00358 128 4YY 0.00675 -0.01615 0.06055 -0.02069 -0.00120 129 4ZZ -0.00419 0.00576 -0.03640 0.00111 -0.00221 130 4XY 0.02668 0.01644 0.00701 -0.04965 0.02214 131 4XZ 0.00766 0.01009 -0.04521 0.02903 -0.00916 132 4YZ 0.01363 -0.00812 0.00144 -0.03010 0.01178 133 15 C 1S -0.00128 0.02898 -0.00150 -0.00661 -0.01865 134 2S -0.06161 -0.10605 0.05487 0.00207 0.17390 135 2PX 0.11692 -0.00909 0.04139 -0.32192 -0.11729 136 2PY -0.07599 0.23201 -0.25433 0.13503 0.26552 137 2PZ -0.09875 -0.05498 -0.02228 -0.02844 0.20436 138 3S 0.02982 -0.15631 -0.06709 0.17996 -0.41646 139 3PX -0.26225 0.29919 -0.11658 0.46641 0.02100 140 3PY 0.00675 -0.05810 0.45395 -0.20894 -0.29768 141 3PZ 0.26647 -0.04651 -0.03118 0.08888 -0.27922 142 4XX -0.01728 -0.00408 -0.00929 0.00927 -0.00356 143 4YY 0.00675 0.01615 0.06055 -0.02069 -0.00123 144 4ZZ -0.00419 -0.00576 -0.03640 0.00111 -0.00220 145 4XY -0.02668 0.01644 -0.00701 0.04965 -0.02216 146 4XZ 0.00766 -0.01009 -0.04521 0.02903 -0.00920 147 4YZ -0.01363 -0.00812 -0.00144 0.03010 -0.01178 148 16 H 1S -0.20297 0.00000 0.05591 -0.13303 0.02493 149 2S -0.31041 0.00000 0.01198 -0.18193 0.03677 150 17 H 1S 0.12374 -0.03046 -0.09320 -0.10078 -0.04262 151 2S 0.14495 0.03754 -0.02059 0.08141 -0.01065 152 18 H 1S 0.12374 0.03046 -0.09320 -0.10078 -0.04263 153 2S 0.14495 -0.03755 -0.02059 0.08141 -0.01086 154 19 H 1S -0.03597 0.00000 -0.02390 0.03720 -0.11834 155 2S -0.17463 0.00000 0.10287 -0.02307 0.03566 156 20 H 1S -0.04423 -0.05581 -0.19469 -0.11038 0.11271 157 2S 0.06351 -0.19526 0.05464 0.13528 0.00447 158 21 H 1S -0.04423 0.05581 -0.19469 -0.11038 0.11275 159 2S 0.06351 0.19526 0.05464 0.13528 0.00461 160 22 O 1S -0.00634 0.00755 -0.00013 0.00101 0.01187 161 2S -0.09696 -0.10962 0.01850 -0.12921 -0.06101 162 2PX 0.03372 0.01119 -0.00640 -0.08276 -0.02231 163 2PY -0.09234 -0.23141 0.12378 -0.15128 -0.10382 164 2PZ -0.12642 -0.04954 0.01008 -0.05586 0.06147 165 3S 0.55418 0.48914 -0.15859 0.51982 0.16346 166 3PX -0.06778 -0.23054 -0.04205 0.05167 0.04419 167 3PY 0.27947 0.10749 0.01179 0.13226 0.01049 168 3PZ -0.00939 0.20561 0.02898 -0.03809 0.00549 169 4XX -0.05855 -0.01888 -0.00349 -0.01969 0.03057 170 4YY 0.03828 0.00750 -0.00213 -0.01119 -0.01105 171 4ZZ -0.04829 -0.01876 -0.00002 -0.04091 -0.01492 172 4XY -0.02520 -0.05610 -0.00417 0.00700 -0.00345 173 4XZ -0.00614 -0.03306 0.00969 -0.03698 -0.02759 174 4YZ 0.02691 0.05485 -0.00297 0.00329 0.00523 175 23 O 1S -0.00634 -0.00755 -0.00013 0.00101 0.01188 176 2S -0.09696 0.10962 0.01850 -0.12921 -0.06105 177 2PX 0.03372 -0.01119 -0.00640 -0.08276 -0.02225 178 2PY 0.09234 -0.23141 -0.12378 0.15127 0.10365 179 2PZ -0.12642 0.04955 0.01007 -0.05585 0.06142 180 3S 0.55417 -0.48915 -0.15858 0.51982 0.16294 181 3PX -0.06778 0.23054 -0.04205 0.05167 0.04401 182 3PY -0.27947 0.10749 -0.01179 -0.13226 -0.01042 183 3PZ -0.00939 -0.20561 0.02898 -0.03810 0.00565 184 4XX -0.05855 0.01888 -0.00349 -0.01969 0.03051 185 4YY 0.03828 -0.00750 -0.00213 -0.01119 -0.01105 186 4ZZ -0.04829 0.01876 -0.00002 -0.04091 -0.01493 187 4XY 0.02520 -0.05610 0.00417 -0.00700 0.00346 188 4XZ -0.00614 0.03306 0.00969 -0.03698 -0.02752 189 4YZ -0.02691 0.05485 0.00297 -0.00329 -0.00524 76 77 78 79 80 V V V V V Eigenvalues -- 0.59594 0.61135 0.62248 0.63529 0.64069 1 1 C 1S 0.02263 -0.00181 -0.00967 -0.00477 0.03032 2 2S -0.03452 0.01497 0.11498 -0.05757 -0.00320 3 2PX 0.01132 -0.16714 -0.33037 -0.00353 0.15537 4 2PY -0.22100 -0.01930 -0.09608 0.18858 0.15415 5 2PZ -0.08625 -0.34551 -0.20282 -0.20932 -0.17440 6 3S 0.09955 0.21202 -0.37638 0.16988 0.24688 7 3PX -0.32787 0.08876 0.60679 0.14795 -0.24746 8 3PY 0.22661 0.24430 0.11036 0.00343 -0.21981 9 3PZ 0.15472 0.41043 0.17740 0.11514 0.37380 10 4XX -0.00582 0.01686 0.03464 0.00196 0.06841 11 4YY 0.06258 0.00695 0.00762 -0.04648 0.00453 12 4ZZ -0.02130 -0.01406 -0.03912 0.02121 -0.03179 13 4XY 0.00447 0.00203 -0.02647 -0.00876 -0.00780 14 4XZ -0.03159 0.00510 0.05714 -0.00422 -0.02203 15 4YZ -0.00604 0.00948 -0.01432 0.00541 -0.00259 16 2 C 1S -0.02262 0.00181 -0.00967 0.00476 0.03032 17 2S 0.03456 -0.01497 0.11498 0.05757 -0.00320 18 2PX -0.01112 0.16714 -0.33037 0.00353 0.15537 19 2PY -0.22097 -0.01930 0.09608 0.18858 -0.15414 20 2PZ 0.08651 0.34551 -0.20282 0.20933 -0.17439 21 3S -0.09964 -0.21202 -0.37639 -0.16988 0.24687 22 3PX 0.32764 -0.08876 0.60679 -0.14794 -0.24746 23 3PY 0.22658 0.24430 -0.11037 0.00343 0.21981 24 3PZ -0.15494 -0.41043 0.17740 -0.11515 0.37380 25 4XX 0.00584 -0.01686 0.03464 -0.00196 0.06841 26 4YY -0.06258 -0.00695 0.00762 0.04648 0.00453 27 4ZZ 0.02130 0.01406 -0.03912 -0.02121 -0.03179 28 4XY 0.00451 0.00203 0.02647 -0.00876 0.00780 29 4XZ 0.03157 -0.00510 0.05714 0.00422 -0.02203 30 4YZ -0.00608 0.00948 0.01432 0.00541 0.00259 31 3 C 1S -0.00853 -0.00740 0.01689 0.01752 -0.03041 32 2S 0.07021 -0.03989 -0.16911 -0.21723 0.23124 33 2PX -0.33653 0.20276 -0.18561 0.16063 0.20391 34 2PY -0.08058 0.04960 0.12020 0.20469 -0.09821 35 2PZ 0.07179 0.37756 -0.13886 -0.14263 0.00569 36 3S -0.33446 0.27299 0.68726 0.96443 -0.80591 37 3PX 0.45948 -0.36714 0.32177 -0.43948 -0.48540 38 3PY 0.22543 -0.30991 -0.41380 -0.66190 0.17050 39 3PZ 0.14709 -0.28144 0.10552 0.58308 -0.01790 40 4XX -0.01749 -0.00276 -0.01532 -0.00661 -0.04166 41 4YY 0.00733 -0.00563 -0.01969 -0.01401 0.02618 42 4ZZ 0.00517 0.00506 0.04402 0.03176 0.00087 43 4XY -0.02805 -0.01038 0.00247 -0.00498 -0.01801 44 4XZ -0.01318 0.00022 -0.03588 -0.01474 -0.00581 45 4YZ -0.02390 -0.02120 0.00458 -0.04387 0.00213 46 4 C 1S 0.00952 0.01754 -0.01420 -0.02937 0.00973 47 2S -0.04072 -0.16458 0.10697 0.36397 -0.03525 48 2PX -0.01612 -0.03377 0.15704 0.02622 -0.05613 49 2PY 0.01644 0.20708 0.00895 -0.35711 -0.23158 50 2PZ -0.03923 -0.08874 -0.37613 -0.43971 0.08317 51 3S 0.05989 0.41612 -0.02683 -1.34953 0.31519 52 3PX 0.18952 0.02718 -0.26493 -0.07952 0.12238 53 3PY -0.04892 -0.41968 0.18773 0.91494 0.38621 54 3PZ 0.23600 0.30303 0.70315 1.44914 -0.07646 55 4XX -0.01878 -0.04462 -0.02881 0.00969 -0.02936 56 4YY 0.00174 0.01979 0.03825 -0.02873 0.03378 57 4ZZ 0.02127 0.01764 0.00034 0.01417 0.01343 58 4XY -0.00333 -0.00096 0.01059 -0.00027 -0.01562 59 4XZ -0.00788 -0.00372 0.01070 0.01210 -0.01604 60 4YZ 0.00220 -0.00932 0.01999 0.00867 -0.00813 61 5 C 1S -0.00953 -0.01754 -0.01420 0.02937 0.00973 62 2S 0.04080 0.16458 0.10697 -0.36397 -0.03526 63 2PX 0.01607 0.03377 0.15703 -0.02621 -0.05613 64 2PY 0.01627 0.20708 -0.00895 -0.35712 0.23158 65 2PZ 0.03901 0.08874 -0.37613 0.43971 0.08318 66 3S -0.06033 -0.41612 -0.02682 1.34953 0.31521 67 3PX -0.18943 -0.02718 -0.26492 0.07951 0.12238 68 3PY -0.04865 -0.41967 -0.18773 0.91496 -0.38619 69 3PZ -0.23573 -0.30304 0.70315 -1.44914 -0.07649 70 4XX 0.01880 0.04462 -0.02881 -0.00969 -0.02936 71 4YY -0.00175 -0.01979 0.03825 0.02872 0.03379 72 4ZZ -0.02128 -0.01764 0.00034 -0.01417 0.01343 73 4XY -0.00332 -0.00096 -0.01059 -0.00027 0.01562 74 4XZ 0.00787 0.00372 0.01070 -0.01210 -0.01604 75 4YZ 0.00215 -0.00932 -0.01999 0.00867 0.00813 76 6 C 1S 0.00856 0.00740 0.01689 -0.01752 -0.03041 77 2S -0.07043 0.03989 -0.16910 0.21723 0.23124 78 2PX 0.33665 -0.20277 -0.18562 -0.16064 0.20391 79 2PY -0.08077 0.04960 -0.12020 0.20469 0.09822 80 2PZ -0.07187 -0.37756 -0.13886 0.14263 0.00569 81 3S 0.33503 -0.27299 0.68726 -0.96442 -0.80593 82 3PX -0.45972 0.36714 0.32177 0.43949 -0.48539 83 3PY 0.22573 -0.30991 0.41379 -0.66189 -0.17052 84 3PZ -0.14683 0.28143 0.10552 -0.58309 -0.01791 85 4XX 0.01745 0.00276 -0.01532 0.00661 -0.04166 86 4YY -0.00728 0.00563 -0.01969 0.01401 0.02618 87 4ZZ -0.00518 -0.00506 0.04402 -0.03176 0.00087 88 4XY -0.02805 -0.01038 -0.00247 -0.00498 0.01801 89 4XZ 0.01320 -0.00022 -0.03588 0.01474 -0.00581 90 4YZ -0.02389 -0.02120 -0.00458 -0.04387 -0.00213 91 7 H 1S 0.13111 0.00749 -0.06407 -0.06936 0.24773 92 2S 0.15948 0.07606 -0.12427 -0.10397 -0.03400 93 8 H 1S -0.13083 -0.00749 -0.06407 0.06935 0.24773 94 2S -0.15960 -0.07607 -0.12427 0.10397 -0.03400 95 9 H 1S 0.01767 -0.02870 0.02949 0.04078 -0.03177 96 2S -0.05565 0.07640 0.19685 0.22425 -0.07339 97 10 H 1S -0.07461 0.03005 -0.09940 -0.07672 -0.07805 98 2S -0.15866 0.09215 -0.17008 -0.31953 -0.01005 99 11 H 1S 0.07467 -0.03005 -0.09940 0.07673 -0.07804 100 2S 0.15868 -0.09215 -0.17008 0.31953 -0.01005 101 12 H 1S -0.01738 0.02870 0.02949 -0.04078 -0.03177 102 2S 0.05557 -0.07640 0.19685 -0.22425 -0.07340 103 13 C 1S -0.00001 0.00000 -0.00365 0.00000 0.00088 104 2S 0.00006 0.00000 0.07335 0.00000 -0.00422 105 2PX 0.00008 0.00000 -0.03059 0.00000 -0.08255 106 2PY 0.05315 -0.05684 0.00000 -0.06936 0.00000 107 2PZ -0.00001 0.00000 -0.01167 0.00000 0.01329 108 3S -0.00003 0.00000 -0.06534 0.00000 -0.03038 109 3PX -0.00009 0.00000 0.26018 -0.00001 0.51008 110 3PY 0.00104 0.06907 0.00000 0.22224 0.00000 111 3PZ -0.00003 0.00000 -0.13573 0.00000 -0.42147 112 4XX -0.00002 0.00000 0.00521 0.00000 -0.03481 113 4YY 0.00000 0.00000 -0.00319 0.00000 0.01216 114 4ZZ 0.00000 0.00000 0.00427 0.00000 0.02845 115 4XY -0.03361 -0.01366 0.00000 -0.01750 0.00000 116 4XZ 0.00000 0.00000 0.02921 0.00000 0.03744 117 4YZ 0.01516 -0.00212 0.00000 -0.00849 0.00000 118 14 C 1S -0.00976 0.01764 -0.00171 0.00885 0.01294 119 2S 0.03543 -0.36271 0.10973 -0.09835 0.09558 120 2PX 0.50717 0.13454 -0.16154 0.02107 -0.46531 121 2PY 0.27042 -0.35252 -0.12018 0.15956 0.13791 122 2PZ -0.02809 -0.01142 0.07300 -0.11140 0.00623 123 3S -0.45832 1.65238 -0.37065 0.31402 -0.35191 124 3PX -1.40368 -0.44023 0.39340 -0.27547 0.81045 125 3PY -0.61509 1.09426 0.25513 -0.41585 -0.11410 126 3PZ -0.09792 0.37704 -0.03683 0.21567 -0.04906 127 4XX 0.02732 0.00549 -0.02409 0.02744 -0.01470 128 4YY -0.02696 0.02993 -0.01301 -0.01762 0.02943 129 4ZZ 0.01358 -0.01991 0.01936 0.00867 -0.00862 130 4XY 0.01028 0.00375 -0.02645 0.00717 -0.03177 131 4XZ -0.03299 0.02653 0.00488 0.03047 -0.01589 132 4YZ 0.00606 -0.00914 0.01571 0.00000 0.02578 133 15 C 1S 0.00974 -0.01764 -0.00171 -0.00885 0.01294 134 2S -0.03525 0.36271 0.10973 0.09834 0.09558 135 2PX -0.50729 -0.13454 -0.16154 -0.02106 -0.46531 136 2PY 0.27070 -0.35252 0.12018 0.15957 -0.13790 137 2PZ 0.02830 0.01142 0.07300 0.11140 0.00623 138 3S 0.45788 -1.65238 -0.37065 -0.31401 -0.35192 139 3PX 1.40371 0.44023 0.39341 0.27545 0.81046 140 3PY -0.61540 1.09426 -0.25513 -0.41585 0.11409 141 3PZ 0.09762 -0.37703 -0.03684 -0.21567 -0.04907 142 4XX -0.02733 -0.00549 -0.02409 -0.02744 -0.01470 143 4YY 0.02696 -0.02993 -0.01301 0.01762 0.02943 144 4ZZ -0.01358 0.01991 0.01936 -0.00867 -0.00862 145 4XY 0.01025 0.00375 0.02645 0.00717 0.03177 146 4XZ 0.03298 -0.02653 0.00488 -0.03047 -0.01589 147 4YZ 0.00605 -0.00914 -0.01571 0.00000 -0.02578 148 16 H 1S 0.00001 0.00000 0.08297 0.00000 0.24798 149 2S 0.00002 0.00000 0.04515 0.00000 0.12212 150 17 H 1S -0.01240 0.11417 0.14083 -0.03947 0.08865 151 2S -0.20469 0.25683 0.09256 -0.13427 0.02141 152 18 H 1S 0.01236 -0.11417 0.14083 0.03946 0.08865 153 2S 0.20468 -0.25683 0.09256 0.13426 0.02141 154 19 H 1S -0.00006 0.00000 0.08121 0.00000 0.01895 155 2S 0.00002 0.00000 0.11132 0.00000 0.30239 156 20 H 1S 0.03373 -0.03742 -0.18724 -0.18257 -0.00285 157 2S 0.12721 0.03530 -0.17233 -0.29709 -0.06658 158 21 H 1S -0.03361 0.03742 -0.18724 0.18257 -0.00284 159 2S -0.12720 -0.03530 -0.17233 0.29709 -0.06658 160 22 O 1S 0.00919 0.00098 -0.00594 0.00312 -0.00260 161 2S -0.03714 0.07240 0.04638 -0.01907 -0.00555 162 2PX 0.05790 0.06499 -0.04374 0.01645 -0.10245 163 2PY 0.15472 0.00955 -0.12037 0.02217 -0.02933 164 2PZ -0.03910 -0.00798 0.00245 -0.00007 -0.00369 165 3S -0.49278 -0.38721 0.15215 -0.13318 0.22081 166 3PX -0.16613 -0.12401 0.12800 -0.11710 0.13831 167 3PY -0.06835 -0.12867 0.03105 0.00384 0.04375 168 3PZ 0.15107 0.04287 -0.07522 0.07249 -0.09265 169 4XX -0.06008 0.00050 0.04561 -0.04075 0.04404 170 4YY 0.00473 0.00599 0.00615 0.00472 -0.01154 171 4ZZ -0.00801 0.03400 0.00409 0.01126 -0.02025 172 4XY -0.01328 -0.02761 0.01595 -0.00703 0.01387 173 4XZ 0.06294 0.01307 -0.01951 0.00817 -0.02564 174 4YZ 0.01072 0.01422 0.00152 0.00704 -0.01248 175 23 O 1S -0.00917 -0.00098 -0.00594 -0.00312 -0.00260 176 2S 0.03707 -0.07240 0.04638 0.01907 -0.00555 177 2PX -0.05792 -0.06499 -0.04374 -0.01645 -0.10246 178 2PY 0.15483 0.00955 0.12037 0.02217 0.02933 179 2PZ 0.03916 0.00798 0.00245 0.00007 -0.00369 180 3S 0.49295 0.38721 0.15216 0.13317 0.22081 181 3PX 0.16617 0.12401 0.12800 0.11709 0.13832 182 3PY -0.06836 -0.12867 -0.03105 0.00384 -0.04376 183 3PZ -0.15106 -0.04287 -0.07522 -0.07249 -0.09266 184 4XX 0.06012 -0.00050 0.04561 0.04075 0.04404 185 4YY -0.00475 -0.00599 0.00615 -0.00472 -0.01154 186 4ZZ 0.00799 -0.03400 0.00409 -0.01126 -0.02025 187 4XY -0.01328 -0.02761 -0.01595 -0.00703 -0.01387 188 4XZ -0.06297 -0.01307 -0.01951 -0.00817 -0.02564 189 4YZ 0.01071 0.01422 -0.00152 0.00704 0.01248 81 82 83 84 85 V V V V V Eigenvalues -- 0.66717 0.67519 0.67874 0.71089 0.71145 1 1 C 1S -0.00785 0.04433 0.03732 0.00161 -0.03406 2 2S 0.06514 0.01692 -0.25036 -0.02559 0.06413 3 2PX -0.02666 0.07039 0.22600 0.12835 0.29127 4 2PY -0.11405 -0.15851 0.04887 -0.01814 0.15243 5 2PZ 0.18389 0.24959 -0.00316 0.04906 0.46696 6 3S -0.80925 -0.14081 0.44882 0.22082 0.11892 7 3PX 0.35196 -0.06830 -0.49038 -0.52631 -0.50790 8 3PY 0.28612 -0.13462 -0.44652 0.08649 0.43943 9 3PZ -0.47302 -0.41704 0.05560 -0.14594 -1.14084 10 4XX -0.03471 0.02691 0.02238 0.00023 -0.03229 11 4YY -0.00613 0.04491 -0.00438 -0.01043 -0.03421 12 4ZZ 0.02829 -0.00932 -0.01708 0.01684 0.03630 13 4XY -0.05761 -0.00085 0.00537 0.01131 -0.00763 14 4XZ 0.00800 -0.04677 -0.03172 -0.03182 0.00552 15 4YZ 0.04211 -0.00621 -0.00523 -0.00637 -0.01082 16 2 C 1S -0.00785 -0.04433 -0.03732 0.00161 0.03406 17 2S 0.06514 -0.01692 0.25036 -0.02559 -0.06413 18 2PX -0.02666 -0.07039 -0.22600 0.12836 -0.29126 19 2PY 0.11405 -0.15851 0.04887 0.01814 0.15243 20 2PZ 0.18390 -0.24959 0.00317 0.04907 -0.46696 21 3S -0.80925 0.14080 -0.44883 0.22082 -0.11892 22 3PX 0.35196 0.06831 0.49038 -0.52632 0.50788 23 3PY -0.28612 -0.13463 -0.44652 -0.08650 0.43942 24 3PZ -0.47302 0.41704 -0.05560 -0.14597 1.14084 25 4XX -0.03471 -0.02691 -0.02238 0.00023 0.03229 26 4YY -0.00613 -0.04491 0.00438 -0.01043 0.03421 27 4ZZ 0.02829 0.00932 0.01708 0.01684 -0.03630 28 4XY 0.05761 -0.00085 0.00537 -0.01131 -0.00763 29 4XZ 0.00800 0.04677 0.03172 -0.03182 -0.00552 30 4YZ -0.04211 -0.00621 -0.00523 0.00637 -0.01082 31 3 C 1S -0.00841 -0.00598 0.02771 0.00368 -0.00445 32 2S -0.00327 -0.06460 -0.23190 0.07632 0.00579 33 2PX -0.48242 -0.25913 -0.20413 -0.12752 0.23843 34 2PY 0.18530 0.19362 0.15927 -0.06384 -0.04580 35 2PZ 0.10621 0.08633 0.16732 -0.60575 0.08020 36 3S 0.01488 0.26526 1.38486 -0.37243 0.00387 37 3PX 1.30808 0.41993 0.30975 0.38158 -0.91086 38 3PY -0.64599 -0.59861 -0.53188 0.28098 -0.01940 39 3PZ -0.23650 -0.08884 -0.44443 1.64094 0.03150 40 4XX -0.01738 -0.02794 0.00791 -0.00992 -0.01972 41 4YY 0.04877 -0.00922 -0.00596 -0.01543 -0.00053 42 4ZZ -0.04022 0.03521 0.02341 0.03180 0.01855 43 4XY -0.01670 0.00295 0.00188 -0.02115 -0.00915 44 4XZ -0.00984 0.01800 -0.00138 0.01560 -0.02381 45 4YZ 0.00232 -0.00787 0.00116 -0.00086 -0.00564 46 4 C 1S 0.01409 -0.01054 0.01217 -0.01734 0.00632 47 2S -0.03364 0.18509 -0.05964 0.06023 -0.00923 48 2PX -0.06141 -0.04873 0.03345 -0.07193 0.04903 49 2PY -0.20521 -0.25482 0.43758 0.22492 0.13911 50 2PZ 0.08852 -0.10794 -0.32674 -0.11372 -0.07007 51 3S 0.17690 -0.70986 0.40764 -0.77962 0.10693 52 3PX -0.02908 0.08669 -0.07292 0.01650 -0.01586 53 3PY 0.39339 0.94608 -0.83532 -0.51049 -0.29329 54 3PZ -0.11320 0.73141 0.62356 0.47211 0.38697 55 4XX -0.01486 -0.00296 -0.01571 0.03210 -0.01305 56 4YY 0.02249 -0.02064 0.04101 -0.00820 0.01243 57 4ZZ 0.00313 0.02964 -0.01545 -0.05401 0.01208 58 4XY 0.00133 -0.00139 -0.00015 -0.02162 -0.00356 59 4XZ -0.00655 -0.03356 -0.00079 -0.02361 -0.01525 60 4YZ 0.03080 -0.00807 -0.00358 0.00348 -0.00229 61 5 C 1S 0.01409 0.01054 -0.01217 -0.01734 -0.00632 62 2S -0.03364 -0.18509 0.05964 0.06022 0.00923 63 2PX -0.06142 0.04873 -0.03345 -0.07193 -0.04903 64 2PY 0.20521 -0.25482 0.43758 -0.22492 0.13910 65 2PZ 0.08852 0.10794 0.32674 -0.11372 0.07006 66 3S 0.17689 0.70986 -0.40764 -0.77962 -0.10695 67 3PX -0.02907 -0.08670 0.07293 0.01650 0.01586 68 3PY -0.39340 0.94607 -0.83532 0.51050 -0.29327 69 3PZ -0.11318 -0.73141 -0.62357 0.47211 -0.38696 70 4XX -0.01486 0.00296 0.01571 0.03210 0.01305 71 4YY 0.02249 0.02064 -0.04101 -0.00820 -0.01243 72 4ZZ 0.00313 -0.02964 0.01545 -0.05401 -0.01208 73 4XY -0.00133 -0.00139 -0.00015 0.02162 -0.00356 74 4XZ -0.00655 0.03356 0.00079 -0.02361 0.01525 75 4YZ -0.03080 -0.00807 -0.00358 -0.00348 -0.00229 76 6 C 1S -0.00841 0.00598 -0.02771 0.00368 0.00445 77 2S -0.00327 0.06460 0.23190 0.07632 -0.00578 78 2PX -0.48242 0.25912 0.20413 -0.12752 -0.23844 79 2PY -0.18530 0.19362 0.15927 0.06385 -0.04580 80 2PZ 0.10622 -0.08633 -0.16732 -0.60575 -0.08021 81 3S 0.01489 -0.26526 -1.38486 -0.37243 -0.00388 82 3PX 1.30809 -0.41991 -0.30974 0.38156 0.91087 83 3PY 0.64601 -0.59860 -0.53188 -0.28100 -0.01940 84 3PZ -0.23650 0.08883 0.44443 1.64094 -0.03146 85 4XX -0.01738 0.02794 -0.00791 -0.00992 0.01972 86 4YY 0.04877 0.00923 0.00596 -0.01543 0.00053 87 4ZZ -0.04022 -0.03521 -0.02341 0.03180 -0.01855 88 4XY 0.01670 0.00295 0.00188 0.02115 -0.00915 89 4XZ -0.00984 -0.01800 0.00138 0.01560 0.02381 90 4YZ -0.00232 -0.00787 0.00116 0.00086 -0.00564 91 7 H 1S 0.04419 0.17054 0.07807 0.09530 -0.13930 92 2S -0.19621 -0.21015 -0.14688 0.17017 0.18645 93 8 H 1S 0.04420 -0.17054 -0.07807 0.09529 0.13930 94 2S -0.19622 0.21015 0.14688 0.17018 -0.18644 95 9 H 1S 0.11944 -0.13050 0.18524 -0.06901 0.02028 96 2S 0.10980 0.14832 0.19113 -0.01974 0.03190 97 10 H 1S 0.04685 -0.24023 0.02400 -0.18972 -0.03861 98 2S -0.04539 -0.24130 0.04359 0.04171 -0.00033 99 11 H 1S 0.04685 0.24023 -0.02400 -0.18972 0.03861 100 2S -0.04540 0.24130 -0.04359 0.04171 0.00033 101 12 H 1S 0.11943 0.13050 -0.18524 -0.06901 -0.02029 102 2S 0.10981 -0.14831 -0.19113 -0.01975 -0.03190 103 13 C 1S 0.01391 0.00000 0.00000 0.01755 0.00000 104 2S 0.07727 0.00000 0.00000 0.02360 0.00000 105 2PX -0.01390 0.00000 0.00000 -0.15482 0.00000 106 2PY 0.00000 -0.16179 -0.02950 0.00000 -0.03145 107 2PZ 0.19842 0.00000 0.00000 -0.09104 0.00000 108 3S -0.34734 0.00000 0.00000 -0.21522 0.00000 109 3PX 0.07278 0.00000 0.00000 0.51601 0.00000 110 3PY 0.00000 0.26638 0.05348 0.00000 0.22417 111 3PZ -0.62831 -0.00001 0.00000 0.14653 0.00000 112 4XX 0.00536 0.00000 0.00000 0.03032 0.00000 113 4YY 0.00570 0.00000 0.00000 0.01255 0.00000 114 4ZZ 0.02153 0.00000 0.00000 -0.00890 0.00000 115 4XY 0.00000 0.02136 0.01233 0.00000 -0.03132 116 4XZ 0.02232 0.00000 0.00000 0.00733 0.00000 117 4YZ 0.00000 -0.01159 0.00934 0.00000 -0.00575 118 14 C 1S 0.01385 0.01364 0.00944 0.01156 -0.01187 119 2S -0.01949 -0.08942 -0.01244 -0.09644 -0.11120 120 2PX -0.06817 -0.01262 -0.28414 -0.01646 0.20746 121 2PY 0.23477 -0.35494 0.16439 0.23157 -0.13773 122 2PZ -0.09984 0.05565 -0.10175 -0.05169 -0.14597 123 3S 0.69534 0.57767 -0.23303 1.00557 1.14212 124 3PX 0.00410 0.27789 1.04087 0.32493 -1.15575 125 3PY -0.66764 1.16389 -0.48425 -0.58763 0.21150 126 3PZ 0.42340 -0.14620 0.04614 0.17175 0.72514 127 4XX 0.02428 -0.04289 0.00750 0.04058 0.04877 128 4YY 0.02692 0.02914 -0.01663 0.01937 0.01037 129 4ZZ -0.00251 0.01891 -0.00154 -0.02307 -0.01675 130 4XY -0.00224 0.01388 -0.00911 -0.03406 0.00153 131 4XZ 0.01667 0.00631 0.01370 0.02099 0.01579 132 4YZ 0.02780 0.00550 0.00174 -0.01368 -0.01187 133 15 C 1S 0.01385 -0.01364 -0.00944 0.01156 0.01187 134 2S -0.01949 0.08942 0.01244 -0.09644 0.11119 135 2PX -0.06818 0.01262 0.28414 -0.01645 -0.20746 136 2PY -0.23477 -0.35494 0.16439 -0.23157 -0.13773 137 2PZ -0.09984 -0.05566 0.10175 -0.05169 0.14597 138 3S 0.69535 -0.57766 0.23304 1.00559 -1.14209 139 3PX 0.00411 -0.27789 -1.04087 0.32490 1.15576 140 3PY 0.66762 1.16390 -0.48425 0.58763 0.21152 141 3PZ 0.42340 0.14621 -0.04613 0.17177 -0.72513 142 4XX 0.02428 0.04289 -0.00749 0.04059 -0.04877 143 4YY 0.02692 -0.02914 0.01663 0.01937 -0.01037 144 4ZZ -0.00251 -0.01891 0.00154 -0.02307 0.01675 145 4XY 0.00224 0.01388 -0.00911 0.03406 0.00153 146 4XZ 0.01667 -0.00631 -0.01369 0.02099 -0.01579 147 4YZ -0.02780 0.00550 0.00174 0.01368 -0.01187 148 16 H 1S 0.18779 0.00000 0.00000 0.04712 0.00000 149 2S 0.36066 0.00000 0.00000 -0.01414 0.00000 150 17 H 1S 0.13546 0.17644 -0.02072 0.00562 -0.14330 151 2S -0.04020 0.01454 -0.04361 -0.00398 0.23616 152 18 H 1S 0.13546 -0.17643 0.02072 0.00562 0.14330 153 2S -0.04020 -0.01454 0.04361 -0.00398 -0.23617 154 19 H 1S 0.05953 0.00000 0.00000 0.16233 0.00000 155 2S -0.02123 0.00000 0.00000 0.25188 0.00000 156 20 H 1S 0.11345 -0.02486 0.06929 0.00917 -0.00957 157 2S -0.00337 -0.26655 0.04344 -0.15232 -0.07768 158 21 H 1S 0.11345 0.02486 -0.06929 0.00917 0.00957 159 2S -0.00337 0.26655 -0.04344 -0.15232 0.07768 160 22 O 1S -0.00031 -0.00950 -0.00337 -0.00100 0.01396 161 2S 0.17202 -0.01247 -0.09893 0.07942 0.00708 162 2PX 0.10956 -0.08422 -0.09219 -0.02837 0.07660 163 2PY -0.03612 -0.09767 0.00988 0.07226 0.05673 164 2PZ 0.13697 -0.14178 -0.06662 0.00099 0.08473 165 3S -0.53450 0.37234 0.50489 -0.24555 -0.66182 166 3PX -0.17049 0.15673 0.12824 -0.12026 -0.36509 167 3PY 0.04584 0.02136 0.05841 0.01841 -0.12324 168 3PZ 0.00982 0.03935 -0.05198 -0.04043 0.11249 169 4XX 0.01989 0.02808 -0.01738 -0.00219 -0.04525 170 4YY 0.05153 -0.02542 -0.02260 0.02993 0.00344 171 4ZZ 0.06024 -0.00769 -0.03401 0.02077 0.03602 172 4XY 0.01526 -0.02513 0.00370 0.00105 -0.02068 173 4XZ -0.00644 -0.00065 -0.01095 0.00530 0.01574 174 4YZ 0.00766 0.01209 -0.01946 0.00520 0.01687 175 23 O 1S -0.00031 0.00950 0.00337 -0.00100 -0.01396 176 2S 0.17202 0.01247 0.09893 0.07942 -0.00708 177 2PX 0.10956 0.08422 0.09219 -0.02837 -0.07660 178 2PY 0.03612 -0.09767 0.00988 -0.07226 0.05673 179 2PZ 0.13697 0.14178 0.06662 0.00100 -0.08473 180 3S -0.53449 -0.37235 -0.50490 -0.24556 0.66181 181 3PX -0.17048 -0.15673 -0.12824 -0.12027 0.36508 182 3PY -0.04584 0.02136 0.05841 -0.01841 -0.12324 183 3PZ 0.00982 -0.03935 0.05198 -0.04043 -0.11249 184 4XX 0.01989 -0.02808 0.01738 -0.00219 0.04525 185 4YY 0.05153 0.02542 0.02260 0.02993 -0.00344 186 4ZZ 0.06024 0.00769 0.03401 0.02077 -0.03602 187 4XY -0.01526 -0.02514 0.00370 -0.00105 -0.02068 188 4XZ -0.00644 0.00065 0.01095 0.00530 -0.01574 189 4YZ -0.00766 0.01209 -0.01946 -0.00520 0.01687 86 87 88 89 90 V V V V V Eigenvalues -- 0.76820 0.78471 0.80790 0.81104 0.82511 1 1 C 1S -0.00540 0.00261 -0.03799 0.01199 -0.00135 2 2S -0.31425 0.06610 0.06215 0.25944 0.18394 3 2PX 0.10623 -0.03549 0.23677 -0.14761 -0.06634 4 2PY -0.05360 -0.09494 0.47648 -0.00978 -0.03000 5 2PZ -0.18613 -0.03643 -0.24583 -0.08119 -0.04574 6 3S 0.04125 -0.59716 -0.22750 -0.38740 -0.32929 7 3PX -0.15495 0.08517 -0.50685 0.11120 0.09831 8 3PY 0.24633 0.43461 -1.12015 0.14288 0.07280 9 3PZ 0.23691 0.06136 0.92475 0.03440 0.02231 10 4XX 0.01813 0.01806 0.02546 0.03126 0.00578 11 4YY -0.04610 -0.01368 -0.09632 0.02306 0.01831 12 4ZZ -0.02474 0.00190 0.02835 -0.00262 -0.00400 13 4XY -0.05095 -0.05612 0.02138 -0.01299 0.00311 14 4XZ 0.04135 -0.01227 0.01672 -0.02525 -0.00107 15 4YZ 0.00494 0.02298 -0.00729 -0.02031 -0.01965 16 2 C 1S -0.00540 0.00261 0.03799 0.01199 -0.00135 17 2S -0.31425 0.06610 -0.06214 0.25943 0.18394 18 2PX 0.10623 -0.03549 -0.23678 -0.14760 -0.06635 19 2PY 0.05361 0.09494 0.47648 0.00977 0.03000 20 2PZ -0.18612 -0.03643 0.24583 -0.08120 -0.04574 21 3S 0.04125 -0.59717 0.22748 -0.38740 -0.32930 22 3PX -0.15496 0.08517 0.50685 0.11118 0.09833 23 3PY -0.24633 -0.43461 -1.12015 -0.14284 -0.07279 24 3PZ 0.23690 0.06136 -0.92475 0.03443 0.02231 25 4XX 0.01813 0.01806 -0.02546 0.03126 0.00578 26 4YY -0.04610 -0.01368 0.09633 0.02306 0.01831 27 4ZZ -0.02474 0.00190 -0.02835 -0.00262 -0.00400 28 4XY 0.05095 0.05612 0.02138 0.01298 -0.00311 29 4XZ 0.04135 -0.01227 -0.01672 -0.02525 -0.00107 30 4YZ -0.00494 -0.02298 -0.00729 0.02031 0.01965 31 3 C 1S -0.00087 0.00525 0.01042 0.00450 -0.00581 32 2S -0.10676 0.05378 0.04147 0.11930 0.06303 33 2PX -0.11576 -0.06645 -0.34255 -0.05460 -0.08160 34 2PY 0.14806 0.05311 -0.01294 -0.16750 -0.04035 35 2PZ -0.02690 0.19936 -0.18718 -0.08925 0.00646 36 3S -0.28239 0.06036 -0.13269 -0.13782 0.18886 37 3PX 0.62354 0.36149 1.44752 0.35333 0.19203 38 3PY -0.09589 -0.15819 -0.03289 0.42492 -0.07379 39 3PZ 0.12303 -0.55088 0.90700 0.48119 0.21583 40 4XX -0.07505 0.00942 0.01319 0.03680 0.03373 41 4YY 0.04053 -0.01447 0.01046 -0.01410 -0.01504 42 4ZZ 0.00473 0.02909 -0.00840 0.00051 -0.00995 43 4XY -0.00157 -0.03375 -0.03484 -0.01623 -0.00722 44 4XZ 0.02020 0.05736 -0.00612 -0.01152 0.00939 45 4YZ 0.01088 0.02087 0.02208 0.00435 -0.00342 46 4 C 1S -0.00302 -0.00231 0.00137 0.01425 0.01601 47 2S -0.13000 0.05424 0.02649 0.21312 0.02644 48 2PX 0.07941 0.06854 0.05074 -0.14862 0.21756 49 2PY -0.04427 -0.06117 0.03118 0.06122 -0.02471 50 2PZ -0.03010 0.06355 0.04028 0.02585 0.00377 51 3S 0.42981 0.26342 -0.31131 -0.77295 -0.35645 52 3PX -0.36984 -0.30576 -0.23391 0.08924 -0.42015 53 3PY 0.29135 0.21468 -0.48192 -0.42565 -0.17250 54 3PZ 0.26888 -0.20387 -0.14209 -0.16612 -0.04968 55 4XX -0.02621 -0.00970 0.02952 0.06045 0.04725 56 4YY 0.01129 0.02813 0.00639 -0.00798 -0.02143 57 4ZZ 0.00718 -0.00017 -0.03930 -0.00861 -0.01437 58 4XY 0.05685 0.01672 -0.00263 0.08824 0.01333 59 4XZ -0.01047 -0.05048 -0.03289 0.04041 -0.01271 60 4YZ 0.02389 -0.03189 0.00082 -0.00578 0.00829 61 5 C 1S -0.00302 -0.00231 -0.00137 0.01425 0.01601 62 2S -0.13000 0.05423 -0.02649 0.21312 0.02644 63 2PX 0.07941 0.06854 -0.05074 -0.14861 0.21757 64 2PY 0.04427 0.06117 0.03118 -0.06122 0.02471 65 2PZ -0.03009 0.06355 -0.04028 0.02585 0.00376 66 3S 0.42981 0.26342 0.31129 -0.77296 -0.35645 67 3PX -0.36983 -0.30576 0.23391 0.08921 -0.42018 68 3PY -0.29135 -0.21467 -0.48191 0.42565 0.17252 69 3PZ 0.26888 -0.20388 0.14208 -0.16612 -0.04965 70 4XX -0.02621 -0.00970 -0.02952 0.06045 0.04725 71 4YY 0.01129 0.02813 -0.00640 -0.00799 -0.02143 72 4ZZ 0.00718 -0.00017 0.03930 -0.00861 -0.01438 73 4XY -0.05685 -0.01671 -0.00263 -0.08824 -0.01333 74 4XZ -0.01047 -0.05048 0.03289 0.04040 -0.01271 75 4YZ -0.02389 0.03189 0.00082 0.00578 -0.00829 76 6 C 1S -0.00087 0.00525 -0.01042 0.00450 -0.00581 77 2S -0.10676 0.05378 -0.04147 0.11930 0.06303 78 2PX -0.11576 -0.06645 0.34255 -0.05461 -0.08160 79 2PY -0.14806 -0.05311 -0.01293 0.16750 0.04035 80 2PZ -0.02690 0.19935 0.18718 -0.08925 0.00645 81 3S -0.28239 0.06036 0.13269 -0.13782 0.18885 82 3PX 0.62353 0.36149 -1.44751 0.35338 0.19204 83 3PY 0.09590 0.15819 -0.03290 -0.42491 0.07378 84 3PZ 0.12302 -0.55088 -0.90699 0.48120 0.21586 85 4XX -0.07505 0.00942 -0.01319 0.03680 0.03373 86 4YY 0.04053 -0.01447 -0.01046 -0.01410 -0.01505 87 4ZZ 0.00473 0.02909 0.00840 0.00051 -0.00995 88 4XY 0.00157 0.03375 -0.03484 0.01623 0.00722 89 4XZ 0.02020 0.05736 0.00612 -0.01152 0.00939 90 4YZ -0.01088 -0.02087 0.02208 -0.00435 0.00342 91 7 H 1S 0.11184 0.25462 -0.24934 0.09635 -0.03250 92 2S 0.03713 -0.02970 0.21275 0.01965 0.08688 93 8 H 1S 0.11184 0.25462 0.24935 0.09634 -0.03250 94 2S 0.03713 -0.02970 -0.21274 0.01965 0.08687 95 9 H 1S 0.01477 -0.04842 0.05534 0.01637 -0.01138 96 2S -0.10283 0.16540 0.01921 -0.14147 0.07213 97 10 H 1S -0.02335 -0.09409 -0.05677 0.40686 0.16070 98 2S -0.12737 0.30620 0.31802 -0.15836 0.21636 99 11 H 1S -0.02335 -0.09409 0.05677 0.40685 0.16070 100 2S -0.12737 0.30620 -0.31801 -0.15834 0.21637 101 12 H 1S 0.01477 -0.04842 -0.05534 0.01637 -0.01138 102 2S -0.10283 0.16540 -0.01921 -0.14146 0.07213 103 13 C 1S -0.03433 0.03555 0.00000 -0.01179 -0.00930 104 2S -0.24086 -0.01915 0.00001 0.47375 0.44277 105 2PX -0.01518 -0.13449 0.00000 0.30016 -0.49725 106 2PY 0.00000 0.00000 -0.09099 0.00000 0.00000 107 2PZ 0.02371 -0.18580 0.00001 0.48900 -0.44406 108 3S 0.71123 -0.17301 -0.00001 -0.81065 -0.82293 109 3PX -0.04243 0.70164 -0.00001 -0.57317 1.20873 110 3PY 0.00000 0.00000 0.21997 0.00000 0.00000 111 3PZ 0.02506 0.53574 -0.00001 -1.08567 0.90000 112 4XX -0.02046 0.11004 0.00000 0.02713 -0.14297 113 4YY 0.04122 0.00573 0.00000 0.08028 0.07720 114 4ZZ -0.06683 -0.07468 0.00000 -0.05380 0.11045 115 4XY 0.00000 0.00000 -0.00384 0.00000 0.00000 116 4XZ -0.03122 0.03743 0.00000 0.02350 -0.00302 117 4YZ 0.00000 0.00000 -0.00176 0.00000 0.00000 118 14 C 1S -0.01488 -0.01420 -0.01305 -0.00878 0.00522 119 2S -0.30045 0.09451 -0.05964 0.23186 0.12183 120 2PX -0.15059 0.10529 0.14352 -0.10096 -0.01513 121 2PY 0.02782 -0.05664 -0.25275 0.06032 0.08879 122 2PZ -0.07973 0.12749 -0.01307 -0.01247 0.14257 123 3S 0.99533 -0.07507 0.15849 0.00587 0.02576 124 3PX 0.14304 -0.25014 -1.05666 0.52030 0.10410 125 3PY -0.36718 -0.10270 1.56437 -0.06748 -0.21839 126 3PZ 0.25309 -0.29575 -0.18041 0.16023 -0.42413 127 4XX 0.05343 0.01428 -0.03655 0.00313 -0.01079 128 4YY -0.01902 0.03928 0.02013 0.04850 0.03753 129 4ZZ -0.06917 -0.06012 -0.00200 -0.03424 -0.00295 130 4XY 0.03418 -0.03115 0.01616 0.00180 0.02760 131 4XZ -0.01113 0.01869 -0.02258 0.01997 0.01916 132 4YZ -0.01541 -0.03701 0.00247 -0.07824 -0.07284 133 15 C 1S -0.01488 -0.01420 0.01305 -0.00878 0.00522 134 2S -0.30045 0.09451 0.05965 0.23186 0.12184 135 2PX -0.15059 0.10528 -0.14352 -0.10096 -0.01512 136 2PY -0.02782 0.05664 -0.25275 -0.06031 -0.08879 137 2PZ -0.07973 0.12749 0.01307 -0.01246 0.14257 138 3S 0.99534 -0.07507 -0.15849 0.00587 0.02575 139 3PX 0.14304 -0.25014 1.05667 0.52027 0.10409 140 3PY 0.36718 0.10270 1.56438 0.06744 0.21838 141 3PZ 0.25309 -0.29575 0.18042 0.16022 -0.42414 142 4XX 0.05343 0.01428 0.03655 0.00313 -0.01079 143 4YY -0.01902 0.03928 -0.02013 0.04850 0.03753 144 4ZZ -0.06917 -0.06012 0.00200 -0.03424 -0.00295 145 4XY -0.03418 0.03115 0.01616 -0.00180 -0.02760 146 4XZ -0.01113 0.01869 0.02258 0.01997 0.01916 147 4YZ 0.01541 0.03701 0.00247 0.07824 0.07284 148 16 H 1S -0.35404 -0.09125 0.00000 -0.34917 0.32909 149 2S 0.07033 -0.07640 0.00001 1.12766 -0.87979 150 17 H 1S -0.26257 -0.37070 -0.00232 -0.18027 -0.18797 151 2S 0.08854 0.10198 0.18115 0.40045 -0.07118 152 18 H 1S -0.26257 -0.37069 0.00232 -0.18027 -0.18797 153 2S 0.08854 0.10198 -0.18115 0.40046 -0.07118 154 19 H 1S -0.31418 0.61313 0.00000 0.05614 -0.58452 155 2S -0.07357 0.05141 0.00000 -0.39081 1.70509 156 20 H 1S -0.21140 -0.00701 0.23345 -0.06816 0.19297 157 2S -0.28690 -0.22546 -0.04595 0.45259 -0.19276 158 21 H 1S -0.21140 -0.00701 -0.23345 -0.06815 0.19297 159 2S -0.28690 -0.22546 0.04596 0.45258 -0.19277 160 22 O 1S 0.01871 -0.00069 0.00103 0.00012 0.00085 161 2S -0.24364 0.10496 -0.08981 0.04125 0.05523 162 2PX 0.15009 -0.18810 -0.04023 -0.00268 0.06298 163 2PY 0.19016 -0.02633 0.00570 0.04361 0.04379 164 2PZ 0.03229 0.04814 -0.06592 -0.04424 0.06227 165 3S -0.04269 -0.20251 0.03424 0.14190 0.05486 166 3PX -0.27233 0.05318 0.00188 0.13391 -0.08820 167 3PY -0.23525 0.03897 -0.12688 0.00943 0.01988 168 3PZ -0.01926 -0.05673 0.12716 0.08798 -0.11949 169 4XX -0.08479 0.00777 -0.01809 0.03041 0.06420 170 4YY -0.08833 0.03578 -0.04535 -0.01456 -0.00768 171 4ZZ -0.03350 0.05441 -0.01611 0.02619 -0.00810 172 4XY 0.00541 0.01520 -0.02909 -0.01141 -0.06490 173 4XZ -0.00728 -0.01585 0.02476 -0.04171 -0.02506 174 4YZ 0.00372 0.01722 0.00744 0.03506 -0.00832 175 23 O 1S 0.01871 -0.00069 -0.00103 0.00012 0.00085 176 2S -0.24364 0.10496 0.08981 0.04125 0.05524 177 2PX 0.15009 -0.18810 0.04023 -0.00268 0.06298 178 2PY -0.19016 0.02633 0.00570 -0.04361 -0.04379 179 2PZ 0.03229 0.04814 0.06592 -0.04424 0.06227 180 3S -0.04269 -0.20251 -0.03424 0.14190 0.05486 181 3PX -0.27233 0.05318 -0.00188 0.13391 -0.08820 182 3PY 0.23525 -0.03897 -0.12688 -0.00943 -0.01988 183 3PZ -0.01926 -0.05673 -0.12716 0.08799 -0.11949 184 4XX -0.08479 0.00777 0.01809 0.03041 0.06420 185 4YY -0.08833 0.03578 0.04535 -0.01456 -0.00768 186 4ZZ -0.03350 0.05441 0.01611 0.02619 -0.00810 187 4XY -0.00541 -0.01520 -0.02909 0.01141 0.06490 188 4XZ -0.00728 -0.01585 -0.02476 -0.04171 -0.02506 189 4YZ -0.00372 -0.01722 0.00744 -0.03506 0.00832 91 92 93 94 95 V V V V V Eigenvalues -- 0.83162 0.84536 0.84833 0.85255 0.86464 1 1 C 1S 0.01964 -0.01832 0.00676 -0.00066 -0.02844 2 2S 0.04782 0.14823 -0.17127 -0.37278 0.38811 3 2PX -0.42960 0.35067 0.10708 -0.02367 0.40836 4 2PY -0.04519 -0.43263 -0.22831 0.15448 -0.30278 5 2PZ 0.13192 -0.19520 -0.14275 -0.05972 -0.22665 6 3S -0.99258 1.18559 1.46077 0.95811 -0.96882 7 3PX 2.17707 -1.36305 -1.22853 0.19811 -1.00817 8 3PY 0.22870 2.26317 0.52407 -0.65585 0.75470 9 3PZ -0.51543 1.00939 0.72662 -0.07183 0.56362 10 4XX -0.01207 -0.01965 -0.01135 -0.05596 0.00274 11 4YY 0.00871 0.09301 0.04023 -0.01315 0.01619 12 4ZZ -0.00376 -0.01063 -0.00603 0.01477 0.02429 13 4XY -0.01143 0.00222 -0.01119 0.00649 0.07527 14 4XZ -0.00307 0.01612 -0.01176 0.00629 0.04433 15 4YZ 0.00958 0.00241 0.00239 -0.00519 -0.04975 16 2 C 1S -0.01964 0.01832 -0.00676 -0.00066 -0.02844 17 2S -0.04782 -0.14824 0.17126 -0.37279 0.38811 18 2PX 0.42960 -0.35067 -0.10708 -0.02367 0.40836 19 2PY -0.04519 -0.43263 -0.22831 -0.15447 0.30279 20 2PZ -0.13192 0.19520 0.14274 -0.05973 -0.22665 21 3S 0.99257 -1.18559 -1.46074 0.95817 -0.96882 22 3PX -2.17707 1.36305 1.22854 0.19806 -1.00817 23 3PY 0.22869 2.26317 0.52410 0.65582 -0.75471 24 3PZ 0.51544 -1.00938 -0.72662 -0.07181 0.56362 25 4XX 0.01207 0.01965 0.01135 -0.05596 0.00274 26 4YY -0.00871 -0.09301 -0.04023 -0.01315 0.01619 27 4ZZ 0.00376 0.01063 0.00603 0.01477 0.02430 28 4XY -0.01143 0.00222 -0.01119 -0.00649 -0.07527 29 4XZ 0.00307 -0.01612 0.01176 0.00629 0.04433 30 4YZ 0.00958 0.00241 0.00239 0.00519 0.04975 31 3 C 1S -0.00206 -0.00801 -0.02267 -0.01140 0.01316 32 2S 0.03468 -0.06582 0.07026 -0.12390 -0.09848 33 2PX 0.01386 0.05406 -0.05516 0.10889 -0.00882 34 2PY -0.10968 0.17391 0.32015 0.24675 -0.17474 35 2PZ -0.44445 -0.25896 0.01345 -0.08934 0.01095 36 3S -0.67353 0.94460 0.61597 0.17416 -0.14097 37 3PX -0.39524 -0.43450 0.82819 -0.50698 0.10940 38 3PY 0.70398 -1.02633 -1.37287 -0.71081 0.77277 39 3PZ 2.47745 1.09264 -0.26007 0.22664 0.03647 40 4XX -0.03400 -0.00141 0.03593 -0.00388 -0.01842 41 4YY -0.01677 0.00336 -0.02863 0.02972 0.02789 42 4ZZ 0.03580 0.00323 0.00170 -0.04865 -0.02595 43 4XY 0.02055 -0.01956 -0.01388 0.03321 0.00814 44 4XZ 0.01967 -0.01037 -0.02170 -0.00564 -0.00056 45 4YZ -0.02532 0.02134 0.00201 -0.02293 -0.01020 46 4 C 1S 0.00157 -0.01363 -0.01633 0.00600 0.01254 47 2S 0.02819 0.09761 0.06931 -0.29116 -0.13014 48 2PX 0.12697 -0.42590 0.55073 -0.32226 0.18180 49 2PY 0.33371 0.13751 -0.01921 -0.07261 -0.10163 50 2PZ -0.23420 -0.05086 0.14520 -0.07564 -0.12675 51 3S -0.18397 -0.66214 -0.36414 0.37371 0.39213 52 3PX -0.43304 1.26136 -1.79387 0.64660 -0.39296 53 3PY -1.77226 -0.67628 0.28996 0.24346 0.12748 54 3PZ 1.42896 0.61580 -0.32550 0.45999 0.15079 55 4XX 0.00175 0.00391 -0.01085 -0.01347 0.00584 56 4YY 0.03144 0.01591 0.00098 -0.03231 -0.01562 57 4ZZ -0.03018 -0.03723 -0.00831 0.00186 0.01093 58 4XY -0.00638 0.01362 -0.01046 0.04323 -0.01912 59 4XZ -0.02631 0.03390 -0.01025 0.05970 -0.01763 60 4YZ 0.01123 0.00060 -0.01373 0.08293 0.04907 61 5 C 1S -0.00157 0.01363 0.01633 0.00600 0.01254 62 2S -0.02819 -0.09761 -0.06932 -0.29116 -0.13014 63 2PX -0.12697 0.42590 -0.55075 -0.32224 0.18180 64 2PY 0.33370 0.13751 -0.01921 0.07261 0.10164 65 2PZ 0.23420 0.05086 -0.14520 -0.07563 -0.12675 66 3S 0.18397 0.66214 0.36414 0.37370 0.39213 67 3PX 0.43303 -1.26136 1.79389 0.64654 -0.39296 68 3PY -1.77225 -0.67628 0.28996 -0.24348 -0.12749 69 3PZ -1.42897 -0.61580 0.32552 0.45996 0.15079 70 4XX -0.00175 -0.00391 0.01085 -0.01347 0.00584 71 4YY -0.03144 -0.01591 -0.00098 -0.03231 -0.01562 72 4ZZ 0.03018 0.03723 0.00831 0.00186 0.01092 73 4XY -0.00638 0.01362 -0.01046 -0.04323 0.01912 74 4XZ 0.02631 -0.03390 0.01025 0.05970 -0.01763 75 4YZ 0.01123 0.00060 -0.01373 -0.08293 -0.04907 76 6 C 1S 0.00206 0.00801 0.02267 -0.01140 0.01316 77 2S -0.03467 0.06581 -0.07026 -0.12389 -0.09848 78 2PX -0.01386 -0.05406 0.05516 0.10889 -0.00882 79 2PY -0.10968 0.17391 0.32015 -0.24676 0.17475 80 2PZ 0.44445 0.25896 -0.01345 -0.08933 0.01095 81 3S 0.67353 -0.94460 -0.61596 0.17418 -0.14096 82 3PX 0.39524 0.43449 -0.82820 -0.50696 0.10940 83 3PY 0.70399 -1.02632 -1.37286 0.71087 -0.77277 84 3PZ -2.47744 -1.09265 0.26008 0.22661 0.03646 85 4XX 0.03400 0.00141 -0.03593 -0.00388 -0.01842 86 4YY 0.01677 -0.00336 0.02863 0.02972 0.02789 87 4ZZ -0.03580 -0.00323 -0.00170 -0.04865 -0.02595 88 4XY 0.02056 -0.01956 -0.01388 -0.03321 -0.00814 89 4XZ -0.01967 0.01037 0.02170 -0.00565 -0.00056 90 4YZ -0.02532 0.02134 0.00201 0.02293 0.01020 91 7 H 1S 0.18816 -0.22326 -0.01188 -0.12277 -0.37416 92 2S -0.90837 1.58143 0.60658 -0.41735 1.46895 93 8 H 1S -0.18816 0.22326 0.01188 -0.12277 -0.37417 94 2S 0.90838 -1.58142 -0.60659 -0.41733 1.46896 95 9 H 1S -0.03776 -0.05083 -0.18623 -0.02833 0.18562 96 2S -0.19815 0.42406 0.80453 0.28736 -0.62482 97 10 H 1S -0.11628 0.10290 -0.17144 0.26751 0.05817 98 2S 0.25408 -0.63830 1.04331 -0.93447 0.03455 99 11 H 1S 0.11629 -0.10290 0.17145 0.26750 0.05817 100 2S -0.25408 0.63830 -1.04335 -0.93443 0.03455 101 12 H 1S 0.03776 0.05083 0.18623 -0.02834 0.18562 102 2S 0.19814 -0.42406 -0.80453 0.28740 -0.62483 103 13 C 1S 0.00000 0.00000 0.00000 0.04517 0.02298 104 2S 0.00000 0.00000 0.00000 0.14834 -0.15118 105 2PX 0.00000 0.00000 0.00000 -0.01829 0.20547 106 2PY -0.02710 0.01560 -0.05087 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 -0.20531 0.04635 108 3S -0.00001 0.00000 -0.00001 -0.25036 0.34495 109 3PX 0.00001 0.00000 0.00001 0.28413 -0.43556 110 3PY 0.08987 -0.00484 0.05795 0.00000 0.00000 111 3PZ 0.00001 0.00000 0.00000 0.28289 -0.23617 112 4XX 0.00000 0.00000 0.00000 0.00325 0.03105 113 4YY 0.00000 0.00000 0.00000 0.03138 -0.00683 114 4ZZ 0.00000 0.00000 0.00000 0.05555 -0.00410 115 4XY 0.00370 0.01175 0.00109 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.01320 0.00647 117 4YZ -0.02503 -0.00997 0.02461 0.00000 0.00000 118 14 C 1S -0.01629 -0.00034 -0.02084 -0.01316 -0.00671 119 2S 0.14789 0.09712 0.23538 0.14145 0.06067 120 2PX 0.10367 0.00024 -0.02238 0.00164 -0.02374 121 2PY -0.13405 -0.11976 -0.11200 -0.10051 -0.03550 122 2PZ -0.06740 -0.12938 -0.21787 -0.23716 -0.14458 123 3S -0.55417 0.14676 0.03988 -0.60989 -0.02828 124 3PX -0.91085 -0.26304 0.08943 -0.19752 0.03671 125 3PY 0.64070 0.50263 0.87372 0.15630 0.07614 126 3PZ 0.33170 0.75909 0.83108 0.24305 0.45968 127 4XX -0.02074 0.01698 0.06145 -0.01486 0.01391 128 4YY 0.01574 0.01319 0.02432 0.02503 0.01478 129 4ZZ 0.00061 0.00552 -0.05293 -0.02187 -0.02150 130 4XY 0.01160 0.00518 0.01042 0.04699 0.02507 131 4XZ -0.01278 0.00198 -0.00165 0.03316 0.01171 132 4YZ 0.00305 -0.00168 -0.01423 -0.02796 -0.01068 133 15 C 1S 0.01629 0.00034 0.02084 -0.01316 -0.00671 134 2S -0.14789 -0.09712 -0.23537 0.14146 0.06067 135 2PX -0.10367 -0.00024 0.02238 0.00164 -0.02374 136 2PY -0.13406 -0.11976 -0.11200 0.10051 0.03550 137 2PZ 0.06740 0.12938 0.21786 -0.23717 -0.14458 138 3S 0.55416 -0.14676 -0.03990 -0.60988 -0.02828 139 3PX 0.91085 0.26304 -0.08943 -0.19751 0.03671 140 3PY 0.64071 0.50263 0.87372 -0.15632 -0.07614 141 3PZ -0.33171 -0.75909 -0.83107 0.24307 0.45968 142 4XX 0.02074 -0.01698 -0.06145 -0.01486 0.01391 143 4YY -0.01574 -0.01319 -0.02432 0.02503 0.01478 144 4ZZ -0.00061 -0.00552 0.05293 -0.02188 -0.02150 145 4XY 0.01160 0.00518 0.01042 -0.04699 -0.02507 146 4XZ 0.01278 -0.00198 0.00165 0.03316 0.01171 147 4YZ 0.00305 -0.00168 -0.01423 0.02796 0.01068 148 16 H 1S 0.00000 0.00000 0.00001 0.38377 0.12067 149 2S -0.00001 0.00000 -0.00001 -0.39300 0.12337 150 17 H 1S -0.09443 -0.09544 -0.29371 -0.21817 -0.11283 151 2S 0.37061 0.52999 0.99010 0.46970 0.41675 152 18 H 1S 0.09443 0.09544 0.29370 -0.21818 -0.11283 153 2S -0.37062 -0.52999 -0.99008 0.46972 0.41676 154 19 H 1S 0.00000 0.00000 0.00000 0.23164 0.22316 155 2S 0.00001 0.00000 0.00001 0.21625 -0.56809 156 20 H 1S 0.04582 -0.18353 0.02827 -0.14322 0.15147 157 2S -0.29183 0.88069 -0.79089 0.25559 -0.49399 158 21 H 1S -0.04582 0.18354 -0.02828 -0.14322 0.15147 159 2S 0.29183 -0.88069 0.79090 0.25556 -0.49399 160 22 O 1S 0.00001 0.00381 0.00844 0.00372 0.00483 161 2S 0.05880 0.01930 0.01460 0.14609 0.05318 162 2PX 0.02895 0.01821 0.05731 -0.12571 -0.05962 163 2PY -0.08756 -0.04925 0.04628 0.07674 0.02740 164 2PZ 0.02094 0.01158 0.12438 0.10900 0.09644 165 3S -0.25479 -0.21201 -0.09563 -0.26152 -0.19486 166 3PX -0.06807 -0.11466 -0.14919 0.07038 0.03274 167 3PY 0.03048 0.00231 -0.14302 -0.10144 -0.05902 168 3PZ 0.03663 -0.01952 -0.17694 -0.14988 -0.09139 169 4XX 0.01481 0.01136 0.01025 0.04514 0.01268 170 4YY 0.00097 -0.00559 0.01245 0.03734 0.02013 171 4ZZ 0.03350 0.01903 0.00352 0.04887 0.02180 172 4XY 0.00019 -0.00206 -0.01950 -0.03541 0.00187 173 4XZ -0.00787 -0.00176 -0.03201 -0.01144 0.00064 174 4YZ 0.01223 0.00231 -0.01512 0.00455 0.00811 175 23 O 1S -0.00001 -0.00381 -0.00844 0.00372 0.00483 176 2S -0.05880 -0.01930 -0.01460 0.14609 0.05318 177 2PX -0.02895 -0.01821 -0.05732 -0.12571 -0.05963 178 2PY -0.08755 -0.04925 0.04628 -0.07674 -0.02740 179 2PZ -0.02094 -0.01158 -0.12438 0.10901 0.09644 180 3S 0.25479 0.21201 0.09562 -0.26152 -0.19485 181 3PX 0.06807 0.11466 0.14919 0.07038 0.03274 182 3PY 0.03047 0.00231 -0.14302 0.10145 0.05902 183 3PZ -0.03663 0.01952 0.17693 -0.14989 -0.09139 184 4XX -0.01481 -0.01136 -0.01025 0.04514 0.01268 185 4YY -0.00097 0.00559 -0.01245 0.03734 0.02013 186 4ZZ -0.03350 -0.01903 -0.00351 0.04887 0.02180 187 4XY 0.00019 -0.00206 -0.01950 0.03541 -0.00187 188 4XZ 0.00787 0.00176 0.03201 -0.01144 0.00064 189 4YZ 0.01223 0.00231 -0.01512 -0.00455 -0.00811 96 97 98 99 100 V V V V V Eigenvalues -- 0.86755 0.88029 0.89910 0.91605 0.92077 1 1 C 1S -0.00145 0.00007 -0.00344 0.00539 -0.00066 2 2S -0.09667 -0.05355 -0.24843 -0.13465 -0.43866 3 2PX -0.05971 0.25624 0.07099 -0.24257 -0.09638 4 2PY 0.16313 -0.18692 0.06681 0.14976 0.11864 5 2PZ 0.09901 -0.04474 -0.05183 0.11407 0.06421 6 3S -0.00393 0.43100 0.59007 0.59697 1.37198 7 3PX -0.04339 -1.23232 -0.00269 0.54659 -0.44209 8 3PY -0.67909 -0.14184 -0.38471 -0.46475 -0.95724 9 3PZ 0.01981 0.61847 0.04076 -0.24408 0.32814 10 4XX 0.01209 -0.02381 0.00278 0.01492 -0.00446 11 4YY -0.04563 0.03093 -0.01205 0.00851 -0.03317 12 4ZZ 0.00543 0.01240 -0.02217 -0.05566 -0.02942 13 4XY -0.03226 0.01153 0.00849 -0.02556 -0.01347 14 4XZ -0.00455 0.00679 0.04718 -0.01192 -0.01372 15 4YZ 0.02061 -0.00046 -0.03100 -0.00935 0.00937 16 2 C 1S 0.00145 -0.00007 -0.00344 0.00539 0.00066 17 2S 0.09667 0.05355 -0.24843 -0.13464 0.43866 18 2PX 0.05970 -0.25624 0.07099 -0.24257 0.09639 19 2PY 0.16312 -0.18692 -0.06681 -0.14976 0.11864 20 2PZ -0.09901 0.04473 -0.05183 0.11407 -0.06421 21 3S 0.00395 -0.43100 0.59007 0.59694 -1.37199 22 3PX 0.04341 1.23232 -0.00269 0.54660 0.44208 23 3PY -0.67908 -0.14184 0.38471 0.46473 -0.95725 24 3PZ -0.01982 -0.61847 0.04076 -0.24408 -0.32814 25 4XX -0.01209 0.02381 0.00278 0.01493 0.00446 26 4YY 0.04563 -0.03093 -0.01205 0.00851 0.03317 27 4ZZ -0.00543 -0.01240 -0.02217 -0.05566 0.02942 28 4XY -0.03226 0.01153 -0.00849 0.02556 -0.01347 29 4XZ 0.00455 -0.00679 0.04718 -0.01192 0.01372 30 4YZ 0.02062 -0.00046 0.03100 0.00935 0.00937 31 3 C 1S -0.02949 0.01540 -0.01319 -0.00803 0.00129 32 2S 0.39059 -0.20097 -0.00050 -0.00594 0.03541 33 2PX 0.00818 -0.04016 0.05610 0.05326 -0.17719 34 2PY 0.49377 -0.15490 0.20950 0.11022 -0.03894 35 2PZ -0.07789 -0.09022 -0.04710 -0.07721 0.04350 36 3S -0.82629 0.43785 -0.11655 0.12553 -0.22820 37 3PX 0.37986 1.59893 -0.15577 -0.02030 1.72243 38 3PY -1.07209 0.41119 -0.63075 -0.34261 -0.01574 39 3PZ 0.22325 0.29478 0.57856 0.37420 -0.49174 40 4XX 0.06875 -0.02129 -0.00100 0.01893 0.02356 41 4YY -0.11070 0.02914 0.01743 0.00086 0.02517 42 4ZZ 0.06436 -0.02002 -0.02784 -0.01918 -0.05043 43 4XY -0.00307 -0.01882 0.01548 -0.00683 0.03872 44 4XZ -0.01734 -0.04950 -0.00838 -0.01839 -0.08197 45 4YZ 0.00882 -0.00815 -0.02008 -0.00926 -0.02891 46 4 C 1S 0.00607 0.00288 0.01034 0.01094 0.00768 47 2S 0.01660 -0.10391 0.07640 0.06527 -0.24968 48 2PX -0.12295 0.29587 0.20492 0.45758 -0.23647 49 2PY 0.15452 0.03556 0.00367 0.02260 -0.14505 50 2PZ 0.04937 -0.18589 0.01029 0.03999 -0.12775 51 3S -0.12116 0.33130 -0.53890 -0.48141 0.65892 52 3PX 0.23507 -1.12924 -0.52700 -0.60806 0.06814 53 3PY -0.45031 -0.05365 -0.13667 -0.16228 0.72072 54 3PZ 0.06918 0.72433 0.14069 0.08354 0.00320 55 4XX 0.01079 -0.00424 0.02172 0.03257 -0.00669 56 4YY 0.01371 -0.00460 -0.00941 -0.01103 -0.02501 57 4ZZ -0.01479 0.00098 0.00112 -0.00361 0.00693 58 4XY 0.01192 0.00281 0.02264 -0.08734 0.03500 59 4XZ 0.03314 0.05024 -0.01698 -0.01920 0.10288 60 4YZ -0.03462 0.01874 0.04225 0.02344 0.02262 61 5 C 1S -0.00607 -0.00288 0.01034 0.01094 -0.00768 62 2S -0.01660 0.10392 0.07640 0.06527 0.24968 63 2PX 0.12295 -0.29587 0.20491 0.45758 0.23647 64 2PY 0.15452 0.03556 -0.00367 -0.02260 -0.14504 65 2PZ -0.04937 0.18589 0.01029 0.03999 0.12775 66 3S 0.12115 -0.33131 -0.53890 -0.48142 -0.65891 67 3PX -0.23507 1.12924 -0.52698 -0.60805 -0.06814 68 3PY -0.45031 -0.05364 0.13666 0.16229 0.72071 69 3PZ -0.06918 -0.72433 0.14070 0.08355 -0.00319 70 4XX -0.01079 0.00424 0.02172 0.03257 0.00669 71 4YY -0.01371 0.00460 -0.00941 -0.01103 0.02501 72 4ZZ 0.01479 -0.00098 0.00112 -0.00361 -0.00693 73 4XY 0.01192 0.00281 -0.02264 0.08734 0.03500 74 4XZ -0.03314 -0.05024 -0.01698 -0.01920 -0.10288 75 4YZ -0.03462 0.01874 -0.04225 -0.02344 0.02262 76 6 C 1S 0.02949 -0.01540 -0.01319 -0.00803 -0.00129 77 2S -0.39059 0.20097 -0.00049 -0.00594 -0.03541 78 2PX -0.00818 0.04016 0.05610 0.05326 0.17718 79 2PY 0.49376 -0.15490 -0.20950 -0.11022 -0.03894 80 2PZ 0.07789 0.09022 -0.04710 -0.07721 -0.04350 81 3S 0.82629 -0.43785 -0.11655 0.12553 0.22819 82 3PX -0.37986 -1.59892 -0.15578 -0.02034 -1.72243 83 3PY -1.07208 0.41118 0.63076 0.34261 -0.01575 84 3PZ -0.22325 -0.29477 0.57856 0.37421 0.49174 85 4XX -0.06874 0.02129 -0.00100 0.01893 -0.02356 86 4YY 0.11070 -0.02914 0.01743 0.00086 -0.02517 87 4ZZ -0.06436 0.02002 -0.02784 -0.01918 0.05043 88 4XY -0.00307 -0.01882 -0.01548 0.00683 0.03872 89 4XZ 0.01734 0.04950 -0.00838 -0.01839 0.08197 90 4YZ 0.00882 -0.00815 0.02008 0.00926 -0.02891 91 7 H 1S 0.06303 -0.09050 -0.13187 0.09794 0.20806 92 2S -0.31321 0.64708 -0.10564 -0.72285 -0.55068 93 8 H 1S -0.06303 0.09051 -0.13187 0.09793 -0.20806 94 2S 0.31319 -0.64707 -0.10565 -0.72284 0.55069 95 9 H 1S -0.43938 0.11295 -0.08850 -0.07607 0.03724 96 2S 1.38316 -0.52676 0.38097 0.23560 -0.12568 97 10 H 1S 0.10197 0.04488 0.17306 -0.17603 0.41398 98 2S -0.11862 0.03083 0.21369 0.58659 -0.88003 99 11 H 1S -0.10197 -0.04488 0.17306 -0.17603 -0.41397 100 2S 0.11862 -0.03083 0.21368 0.58659 0.88002 101 12 H 1S 0.43938 -0.11295 -0.08850 -0.07607 -0.03724 102 2S -1.38315 0.52676 0.38098 0.23561 0.12568 103 13 C 1S 0.00000 0.00000 0.01626 0.00517 0.00000 104 2S 0.00000 0.00000 0.22662 -0.34017 0.00000 105 2PX 0.00000 0.00000 0.21622 0.37532 0.00000 106 2PY 0.02999 0.00637 0.00000 0.00000 -0.02356 107 2PZ 0.00000 0.00000 0.09290 0.10724 0.00000 108 3S 0.00000 0.00000 -0.36149 1.03237 -0.00001 109 3PX 0.00000 0.00000 -0.22683 -0.86236 0.00001 110 3PY -0.03880 -0.06028 0.00000 0.00000 -0.05515 111 3PZ 0.00000 0.00000 -0.20676 -0.58912 0.00001 112 4XX 0.00000 0.00000 0.02659 -0.01429 0.00000 113 4YY 0.00000 0.00000 0.04557 0.00684 0.00000 114 4ZZ 0.00000 0.00000 -0.01510 -0.00569 0.00000 115 4XY 0.00099 0.00904 0.00000 0.00000 -0.00050 116 4XZ 0.00000 0.00000 -0.01913 0.01198 0.00000 117 4YZ 0.01454 -0.01374 0.00000 0.00000 0.00389 118 14 C 1S 0.00785 0.02774 -0.00377 -0.00449 0.00086 119 2S -0.18305 -0.07329 -0.55969 0.13289 0.32178 120 2PX 0.07861 0.04869 -0.07627 -0.10271 0.05690 121 2PY 0.10499 -0.03863 0.22836 -0.03267 -0.22344 122 2PZ 0.31581 0.57103 0.47558 -0.30434 -0.02377 123 3S 0.35833 -0.37814 1.33066 -0.45714 -1.12358 124 3PX -0.37463 -0.72460 0.09259 0.33144 -0.20737 125 3PY -0.17240 0.30494 -0.63582 0.10942 1.04619 126 3PZ -0.99177 -2.28599 -1.09080 0.33257 -0.98010 127 4XX -0.01351 -0.00917 -0.07633 -0.03132 0.04057 128 4YY -0.01668 -0.00341 -0.03256 0.03090 0.02837 129 4ZZ 0.01786 -0.00036 0.00422 0.00378 -0.06007 130 4XY 0.02820 -0.00619 0.04113 0.02736 -0.00443 131 4XZ -0.00514 -0.00109 0.03726 0.01424 0.00026 132 4YZ 0.03140 0.01030 0.02696 -0.05487 -0.03507 133 15 C 1S -0.00785 -0.02774 -0.00377 -0.00449 -0.00086 134 2S 0.18305 0.07330 -0.55969 0.13289 -0.32179 135 2PX -0.07861 -0.04869 -0.07627 -0.10271 -0.05690 136 2PY 0.10499 -0.03862 -0.22836 0.03267 -0.22344 137 2PZ -0.31581 -0.57103 0.47558 -0.30434 0.02378 138 3S -0.35833 0.37814 1.33067 -0.45711 1.12360 139 3PX 0.37463 0.72460 0.09259 0.33145 0.20737 140 3PY -0.17240 0.30493 0.63582 -0.10940 1.04619 141 3PZ 0.99176 2.28600 -1.09079 0.33259 0.98010 142 4XX 0.01351 0.00917 -0.07633 -0.03132 -0.04057 143 4YY 0.01668 0.00341 -0.03256 0.03090 -0.02837 144 4ZZ -0.01786 0.00036 0.00422 0.00378 0.06007 145 4XY 0.02820 -0.00619 -0.04113 -0.02736 -0.00443 146 4XZ 0.00514 0.00109 0.03726 0.01424 -0.00026 147 4YZ 0.03140 0.01030 -0.02696 0.05487 -0.03508 148 16 H 1S 0.00000 0.00000 -0.07497 0.09420 0.00000 149 2S 0.00000 0.00000 0.38977 0.22778 0.00000 150 17 H 1S 0.15438 0.17470 0.21430 -0.22421 -0.38940 151 2S -0.88479 -1.26391 -1.26921 0.54223 0.40158 152 18 H 1S -0.15438 -0.17470 0.21429 -0.22420 0.38941 153 2S 0.88479 1.26392 -1.26921 0.54222 -0.40160 154 19 H 1S 0.00000 0.00000 0.25511 0.10909 0.00000 155 2S 0.00000 0.00000 -0.23097 -0.95378 0.00001 156 20 H 1S -0.08683 -0.08232 0.10431 0.37895 -0.17574 157 2S 0.35909 -0.68073 -0.30183 -0.59583 0.07815 158 21 H 1S 0.08683 0.08232 0.10431 0.37896 0.17574 159 2S -0.35909 0.68073 -0.30182 -0.59583 -0.07815 160 22 O 1S 0.00184 -0.00341 -0.00126 -0.00182 -0.00537 161 2S -0.04250 0.07482 0.05163 -0.01115 -0.10915 162 2PX 0.04201 0.05487 -0.14084 -0.04524 -0.00622 163 2PY 0.05452 -0.05091 0.05633 0.10126 0.00043 164 2PZ 0.05525 0.09313 0.05706 0.03653 0.12848 165 3S 0.00115 0.07937 -0.01468 0.07582 0.53283 166 3PX -0.02864 0.14441 0.21562 0.26060 0.23329 167 3PY -0.03899 0.03888 0.07061 -0.12970 -0.05007 168 3PZ 0.05455 0.10390 0.05819 -0.08163 -0.13374 169 4XX -0.00673 0.03522 0.00489 0.01748 -0.01320 170 4YY -0.00705 0.01692 0.02725 -0.03292 -0.05750 171 4ZZ -0.02422 0.01525 0.01637 -0.00480 -0.01605 172 4XY -0.00056 0.01508 -0.02112 -0.00874 -0.00994 173 4XZ 0.02171 -0.01509 0.00034 0.00206 -0.01777 174 4YZ 0.00727 0.00107 0.02065 0.01085 -0.01208 175 23 O 1S -0.00184 0.00341 -0.00126 -0.00182 0.00537 176 2S 0.04250 -0.07482 0.05163 -0.01115 0.10915 177 2PX -0.04201 -0.05487 -0.14084 -0.04524 0.00622 178 2PY 0.05452 -0.05091 -0.05633 -0.10126 0.00043 179 2PZ -0.05525 -0.09313 0.05706 0.03653 -0.12848 180 3S -0.00115 -0.07937 -0.01467 0.07581 -0.53283 181 3PX 0.02864 -0.14442 0.21562 0.26060 -0.23330 182 3PY -0.03899 0.03888 -0.07061 0.12970 -0.05007 183 3PZ -0.05455 -0.10390 0.05819 -0.08162 0.13374 184 4XX 0.00673 -0.03522 0.00489 0.01748 0.01320 185 4YY 0.00705 -0.01692 0.02725 -0.03292 0.05750 186 4ZZ 0.02422 -0.01525 0.01637 -0.00480 0.01605 187 4XY -0.00056 0.01508 0.02112 0.00874 -0.00994 188 4XZ -0.02171 0.01509 0.00034 0.00206 0.01777 189 4YZ 0.00727 0.00107 -0.02065 -0.01085 -0.01208 101 102 103 104 105 V V V V V Eigenvalues -- 0.93390 0.94085 0.94859 0.96370 1.02692 1 1 C 1S 0.00678 0.00278 -0.00053 -0.00440 -0.00749 2 2S -0.13016 0.21737 -0.01103 -0.19725 -0.16350 3 2PX -0.15915 -0.03749 0.01865 -0.06227 -0.08550 4 2PY 0.05744 0.00672 0.20259 0.15147 0.09445 5 2PZ 0.03604 0.02120 -0.03788 0.06130 0.05578 6 3S 0.09246 -0.27649 -0.25045 0.38789 0.62334 7 3PX 0.11689 0.18434 -0.65916 0.27010 0.12903 8 3PY 0.20171 -0.14201 -1.20541 -0.31294 -0.34241 9 3PZ -0.02573 -0.09665 0.44373 -0.16118 -0.02802 10 4XX 0.02454 0.00151 0.02753 -0.01968 -0.00752 11 4YY -0.02390 0.03222 -0.03684 -0.00432 -0.00808 12 4ZZ -0.01002 -0.01178 0.00537 -0.02132 -0.01640 13 4XY -0.05493 0.01887 -0.00933 -0.02511 0.00991 14 4XZ -0.01814 0.01142 -0.02671 0.01309 0.01239 15 4YZ 0.00356 -0.00875 0.00376 0.02568 -0.00422 16 2 C 1S 0.00678 0.00278 0.00053 -0.00440 -0.00749 17 2S -0.13016 0.21737 0.01103 -0.19725 -0.16351 18 2PX -0.15915 -0.03749 -0.01865 -0.06227 -0.08550 19 2PY -0.05744 -0.00671 0.20259 -0.15147 -0.09444 20 2PZ 0.03604 0.02120 0.03788 0.06130 0.05578 21 3S 0.09246 -0.27649 0.25045 0.38788 0.62342 22 3PX 0.11689 0.18434 0.65916 0.27010 0.12905 23 3PY -0.20171 0.14201 -1.20541 0.31294 0.34236 24 3PZ -0.02573 -0.09665 -0.44374 -0.16118 -0.02803 25 4XX 0.02454 0.00151 -0.02753 -0.01968 -0.00752 26 4YY -0.02390 0.03222 0.03684 -0.00432 -0.00808 27 4ZZ -0.01002 -0.01178 -0.00537 -0.02132 -0.01641 28 4XY 0.05493 -0.01887 -0.00933 0.02511 -0.00992 29 4XZ -0.01814 0.01142 0.02671 0.01309 0.01239 30 4YZ -0.00356 0.00875 0.00376 -0.02568 0.00422 31 3 C 1S 0.00338 0.00166 0.00157 -0.00764 -0.00267 32 2S -0.15348 0.17355 -0.25219 -0.63615 -0.00645 33 2PX -0.06916 -0.09376 -0.11077 0.01519 0.01719 34 2PY -0.40333 0.04798 -0.16430 -0.40966 -0.13007 35 2PZ 0.00520 0.03688 0.02781 0.00379 0.01722 36 3S 0.30160 0.07019 1.30908 1.75641 0.13277 37 3PX 0.47446 0.00737 0.77767 -0.13399 -0.36376 38 3PY 0.96700 -0.36629 0.33403 0.35373 -0.10323 39 3PZ 0.11640 -0.00068 -0.33569 -0.08803 -0.03774 40 4XX -0.01117 0.01801 -0.00412 -0.08430 -0.00721 41 4YY -0.01486 0.00972 -0.01463 0.06244 0.01261 42 4ZZ -0.00984 0.01281 0.01721 -0.06865 -0.01723 43 4XY -0.02878 0.02534 0.02673 0.02939 0.00521 44 4XZ 0.02551 -0.02892 -0.02480 -0.01317 0.00054 45 4YZ -0.00223 -0.00153 -0.00990 -0.00196 0.00257 46 4 C 1S 0.00526 0.00999 -0.02915 -0.00927 0.00238 47 2S -0.28756 0.40943 0.61311 0.34645 -0.44510 48 2PX -0.00705 -0.15682 -0.10448 0.06918 -0.07724 49 2PY -0.08589 0.02545 0.21308 0.00164 -0.27711 50 2PZ -0.21603 0.02003 0.26603 0.12395 -0.33364 51 3S 0.51229 -0.86203 -1.21812 -0.74370 1.44840 52 3PX -0.08114 0.30125 -0.03258 -0.07729 0.15994 53 3PY -0.10095 -0.13612 -0.41865 -0.03155 0.58907 54 3PZ 0.09866 -0.06025 -0.45223 -0.07515 0.66974 55 4XX 0.03897 0.00210 -0.05496 -0.04890 0.00441 56 4YY -0.06735 0.04115 0.04365 0.07489 -0.04715 57 4ZZ -0.02354 0.03024 0.07044 0.01209 -0.01867 58 4XY 0.07074 -0.01551 0.01818 -0.00743 -0.10205 59 4XZ 0.00134 0.01330 0.02416 0.00436 -0.01717 60 4YZ -0.00772 -0.00250 -0.01626 0.01046 0.04347 61 5 C 1S 0.00527 0.00999 0.02915 -0.00927 0.00238 62 2S -0.28756 0.40943 -0.61311 0.34646 -0.44511 63 2PX -0.00705 -0.15682 0.10448 0.06918 -0.07724 64 2PY 0.08589 -0.02545 0.21308 -0.00165 0.27711 65 2PZ -0.21603 0.02003 -0.26603 0.12395 -0.33364 66 3S 0.51229 -0.86203 1.21813 -0.74370 1.44840 67 3PX -0.08115 0.30124 0.03258 -0.07728 0.15995 68 3PY 0.10095 0.13611 -0.41866 0.03155 -0.58907 69 3PZ 0.09867 -0.06025 0.45223 -0.07515 0.66974 70 4XX 0.03897 0.00210 0.05496 -0.04890 0.00441 71 4YY -0.06735 0.04115 -0.04365 0.07489 -0.04715 72 4ZZ -0.02354 0.03023 -0.07044 0.01209 -0.01868 73 4XY -0.07074 0.01551 0.01818 0.00743 0.10205 74 4XZ 0.00134 0.01330 -0.02416 0.00436 -0.01717 75 4YZ 0.00771 0.00250 -0.01626 -0.01045 -0.04347 76 6 C 1S 0.00338 0.00166 -0.00157 -0.00764 -0.00267 77 2S -0.15348 0.17355 0.25219 -0.63615 -0.00645 78 2PX -0.06916 -0.09375 0.11077 0.01519 0.01719 79 2PY 0.40333 -0.04798 -0.16430 0.40966 0.13007 80 2PZ 0.00521 0.03688 -0.02782 0.00380 0.01721 81 3S 0.30160 0.07018 -1.30908 1.75641 0.13281 82 3PX 0.47447 0.00737 -0.77767 -0.13400 -0.36379 83 3PY -0.96700 0.36629 0.33403 -0.35373 0.10326 84 3PZ 0.11640 -0.00068 0.33569 -0.08803 -0.03772 85 4XX -0.01117 0.01801 0.00412 -0.08430 -0.00721 86 4YY -0.01486 0.00972 0.01463 0.06244 0.01262 87 4ZZ -0.00984 0.01281 -0.01721 -0.06865 -0.01723 88 4XY 0.02878 -0.02534 0.02673 -0.02939 -0.00521 89 4XZ 0.02551 -0.02892 0.02480 -0.01317 0.00055 90 4YZ 0.00223 0.00153 -0.00990 0.00196 -0.00257 91 7 H 1S 0.25701 -0.10453 0.14798 -0.01828 -0.01597 92 2S -0.28920 0.01290 -0.15290 -0.37931 -0.28983 93 8 H 1S 0.25701 -0.10453 -0.14798 -0.01828 -0.01597 94 2S -0.28920 0.01291 0.15290 -0.37931 -0.28983 95 9 H 1S 0.11635 0.07680 0.07955 0.48417 0.13553 96 2S -0.73647 0.21277 -0.44370 -1.12524 -0.10768 97 10 H 1S 0.31874 0.04258 -0.33332 -0.22470 0.10460 98 2S -0.42101 0.07815 0.72361 0.41013 -0.69922 99 11 H 1S 0.31874 0.04258 0.33332 -0.22470 0.10461 100 2S -0.42102 0.07815 -0.72361 0.41014 -0.69923 101 12 H 1S 0.11635 0.07680 -0.07955 0.48417 0.13553 102 2S -0.73647 0.21277 0.44370 -1.12524 -0.10769 103 13 C 1S -0.00065 0.00673 0.00000 0.02486 -0.00017 104 2S -0.76275 -0.54372 0.00000 0.46182 0.44110 105 2PX 0.22478 0.17603 0.00000 -0.03264 -0.33669 106 2PY 0.00000 0.00000 0.04296 0.00000 0.00001 107 2PZ -0.17127 -0.37281 0.00000 -0.01471 0.07681 108 3S 1.83014 1.75061 -0.00001 -0.91399 -1.37692 109 3PX -0.61992 0.47416 0.00000 0.18960 1.12125 110 3PY 0.00000 0.00000 -0.19277 0.00000 -0.00003 111 3PZ 0.45230 0.33745 0.00000 0.02818 -0.39581 112 4XX -0.02037 0.00054 0.00000 0.00301 0.09511 113 4YY -0.11442 0.02060 0.00000 0.07054 0.07502 114 4ZZ 0.05410 -0.02018 0.00000 0.01817 -0.11513 115 4XY 0.00000 0.00000 0.04758 0.00000 0.00000 116 4XZ -0.05342 0.07362 0.00000 0.00683 0.02752 117 4YZ 0.00000 0.00000 0.04473 0.00000 0.00000 118 14 C 1S -0.01393 0.00974 0.00421 -0.00335 0.00422 119 2S -0.27646 0.19435 -0.00868 0.04476 0.07647 120 2PX 0.05833 -0.13351 -0.02051 0.03733 0.01514 121 2PY 0.06316 -0.00860 -0.02085 0.09389 -0.00970 122 2PZ 0.10437 0.18125 -0.01448 0.00898 0.02678 123 3S 0.86918 -0.18406 -0.05958 -0.28396 -0.24433 124 3PX 0.23736 0.02151 0.21023 -0.27022 -0.12669 125 3PY -0.09816 0.09604 0.06925 -0.00621 0.08814 126 3PZ 0.01206 -0.26318 -0.00542 -0.13153 -0.07900 127 4XX -0.01527 0.04787 -0.00086 -0.02586 0.02195 128 4YY -0.02350 -0.01864 0.00037 0.01816 -0.01885 129 4ZZ -0.01384 0.02608 0.00904 -0.00984 0.01355 130 4XY -0.09404 0.05832 -0.00120 0.07673 0.00178 131 4XZ -0.03397 -0.01600 -0.02361 0.03919 -0.01439 132 4YZ -0.00928 -0.01674 -0.01270 0.02253 0.00924 133 15 C 1S -0.01393 0.00974 -0.00421 -0.00335 0.00421 134 2S -0.27646 0.19435 0.00868 0.04476 0.07645 135 2PX 0.05833 -0.13351 0.02051 0.03733 0.01512 136 2PY -0.06316 0.00860 -0.02085 -0.09389 0.00970 137 2PZ 0.10437 0.18125 0.01448 0.00898 0.02678 138 3S 0.86918 -0.18406 0.05959 -0.28396 -0.24420 139 3PX 0.23736 0.02152 -0.21024 -0.27022 -0.12665 140 3PY 0.09816 -0.09603 0.06925 0.00622 -0.08820 141 3PZ 0.01205 -0.26318 0.00541 -0.13153 -0.07896 142 4XX -0.01527 0.04787 0.00086 -0.02586 0.02195 143 4YY -0.02350 -0.01864 -0.00037 0.01816 -0.01885 144 4ZZ -0.01384 0.02608 -0.00904 -0.00984 0.01355 145 4XY 0.09404 -0.05832 -0.00120 -0.07673 -0.00178 146 4XZ -0.03397 -0.01600 0.02361 0.03919 -0.01439 147 4YZ 0.00928 0.01674 -0.01270 -0.02253 -0.00924 148 16 H 1S 0.34879 0.27830 0.00000 0.04111 -0.48116 149 2S -1.06141 -0.90650 0.00000 0.12640 1.33313 150 17 H 1S 0.03504 0.09220 0.02790 -0.01054 0.06113 151 2S -0.23622 -0.14669 0.00624 -0.05174 -0.05146 152 18 H 1S 0.03504 0.09220 -0.02790 -0.01054 0.06114 153 2S -0.23622 -0.14669 -0.00624 -0.05174 -0.05146 154 19 H 1S 0.09398 0.36564 0.00000 0.05044 0.07856 155 2S -0.77878 -0.35543 0.00001 0.36991 0.73261 156 20 H 1S 0.06678 0.00824 -0.54154 -0.18500 0.43366 157 2S -0.05070 0.47588 0.98448 0.28500 -1.18208 158 21 H 1S 0.06678 0.00824 0.54154 -0.18500 0.43366 159 2S -0.05071 0.47587 -0.98448 0.28501 -1.18209 160 22 O 1S -0.00714 0.01140 0.00006 0.00374 0.00462 161 2S -0.09201 -0.10135 0.02244 0.04360 -0.07566 162 2PX -0.00138 0.14321 0.13660 -0.07480 0.02445 163 2PY -0.01552 0.37337 0.00634 0.10397 0.11109 164 2PZ 0.05899 -0.13295 0.15006 0.03981 -0.13752 165 3S 0.10559 -0.13044 -0.02591 -0.03586 -0.01634 166 3PX 0.06037 -0.19094 -0.12491 0.06115 -0.15186 167 3PY 0.02880 -0.64462 -0.01544 -0.08210 -0.25694 168 3PZ -0.09290 0.06769 -0.21737 -0.03247 0.13682 169 4XX -0.05015 -0.01902 0.04088 0.01729 -0.03064 170 4YY 0.02618 -0.07036 0.00181 0.00008 -0.04168 171 4ZZ -0.07388 -0.03187 -0.03374 0.03279 0.00090 172 4XY 0.03312 0.02847 0.00235 -0.04846 0.02730 173 4XZ 0.04254 -0.02131 0.00685 -0.00717 -0.01380 174 4YZ -0.04742 0.00071 -0.00283 0.02243 0.03784 175 23 O 1S -0.00714 0.01140 -0.00006 0.00374 0.00462 176 2S -0.09201 -0.10135 -0.02244 0.04360 -0.07569 177 2PX -0.00138 0.14321 -0.13660 -0.07480 0.02447 178 2PY 0.01552 -0.37337 0.00634 -0.10397 -0.11111 179 2PZ 0.05899 -0.13295 -0.15006 0.03981 -0.13751 180 3S 0.10559 -0.13045 0.02591 -0.03586 -0.01629 181 3PX 0.06037 -0.19094 0.12491 0.06115 -0.15190 182 3PY -0.02880 0.64462 -0.01545 0.08210 0.25697 183 3PZ -0.09290 0.06770 0.21737 -0.03247 0.13682 184 4XX -0.05015 -0.01902 -0.04088 0.01729 -0.03065 185 4YY 0.02618 -0.07036 -0.00181 0.00008 -0.04169 186 4ZZ -0.07388 -0.03187 0.03374 0.03279 0.00088 187 4XY -0.03312 -0.02847 0.00235 0.04846 -0.02730 188 4XZ 0.04254 -0.02131 -0.00685 -0.00717 -0.01379 189 4YZ 0.04742 -0.00071 -0.00283 -0.02243 -0.03784 106 107 108 109 110 V V V V V Eigenvalues -- 1.03184 1.08791 1.10646 1.11226 1.16021 1 1 C 1S -0.00053 0.02389 -0.00056 0.00051 -0.03957 2 2S 0.22907 0.96294 -0.01116 0.13716 -0.62486 3 2PX 0.06058 0.16260 0.06334 0.03085 0.01820 4 2PY 0.12801 0.22371 -0.01378 0.02033 0.07402 5 2PZ -0.04769 -0.07458 -0.05380 -0.02284 -0.04392 6 3S -1.28625 -3.99400 -0.50090 -0.65267 2.17555 7 3PX -0.43637 -1.41040 0.17105 -0.55524 -0.56182 8 3PY -1.04736 -1.92219 0.12493 -0.28091 -0.70919 9 3PZ 0.10250 0.63421 -0.11248 0.39193 0.30427 10 4XX 0.00217 0.10716 -0.08994 0.01522 -0.05743 11 4YY -0.02473 -0.03073 0.00261 -0.00624 -0.08527 12 4ZZ 0.03572 0.03148 0.07825 0.00181 0.06398 13 4XY -0.01425 -0.05727 -0.02457 -0.03562 0.02562 14 4XZ -0.02334 -0.06512 -0.06327 -0.00159 0.05275 15 4YZ 0.00516 0.02879 0.03275 0.01897 -0.01945 16 2 C 1S 0.00053 -0.02389 -0.00056 -0.00051 -0.03957 17 2S -0.22906 -0.96294 -0.01117 -0.13716 -0.62485 18 2PX -0.06057 -0.16260 0.06334 -0.03085 0.01820 19 2PY 0.12802 0.22371 0.01378 0.02033 -0.07402 20 2PZ 0.04769 0.07458 -0.05380 0.02284 -0.04392 21 3S 1.28621 3.99400 -0.50087 0.65268 2.17553 22 3PX 0.43636 1.41040 0.17106 0.55524 -0.56182 23 3PY -1.04737 -1.92219 -0.12494 -0.28090 0.70920 24 3PZ -0.10251 -0.63422 -0.11249 -0.39193 0.30428 25 4XX -0.00217 -0.10716 -0.08994 -0.01522 -0.05743 26 4YY 0.02473 0.03073 0.00262 0.00624 -0.08527 27 4ZZ -0.03572 -0.03148 0.07825 -0.00181 0.06398 28 4XY -0.01425 -0.05727 0.02457 -0.03562 -0.02562 29 4XZ 0.02334 0.06512 -0.06327 0.00159 0.05275 30 4YZ 0.00516 0.02879 -0.03275 0.01897 0.01945 31 3 C 1S 0.00097 -0.02183 -0.02602 -0.00683 0.03071 32 2S 0.11652 -0.18347 -0.44427 -0.07492 0.57594 33 2PX 0.00619 0.03009 -0.07341 0.14031 0.14602 34 2PY 0.03065 -0.10356 0.06066 -0.09425 -0.01847 35 2PZ 0.11150 -0.00927 -0.00405 -0.08127 -0.09123 36 3S -0.64104 1.39423 1.38601 0.10575 -1.74626 37 3PX 0.47235 0.03320 0.18277 0.22560 -1.02394 38 3PY 0.41537 0.41375 -0.46548 0.34211 -0.29011 39 3PZ -0.42021 -0.24702 -0.32535 0.29670 0.75854 40 4XX -0.00868 0.03850 0.01790 0.01492 -0.02761 41 4YY -0.03422 -0.09632 0.00655 -0.03308 0.04538 42 4ZZ 0.03051 0.00883 -0.09063 -0.01015 0.05353 43 4XY 0.00339 0.04141 -0.04382 0.00519 -0.03219 44 4XZ -0.04475 0.00138 0.06410 -0.05379 0.07790 45 4YZ -0.01924 -0.01718 -0.08342 -0.01825 0.01281 46 4 C 1S 0.00429 -0.01101 -0.01901 -0.00211 0.01394 47 2S 0.08013 -0.49794 -0.32966 0.12359 0.32683 48 2PX 0.03303 0.01895 0.05397 0.05247 0.14987 49 2PY 0.06372 -0.06389 0.00141 0.07937 -0.05184 50 2PZ 0.04211 -0.15035 0.05869 0.08979 -0.06002 51 3S 0.13302 1.66436 0.63072 -0.34774 -0.66899 52 3PX -0.03304 -0.12584 -0.31146 -0.08503 -0.31901 53 3PY -0.09893 -0.31399 0.19749 -0.44102 -0.01361 54 3PZ -0.31323 0.56250 0.12098 -0.11934 0.13999 55 4XX -0.01429 -0.01510 -0.05133 -0.00919 -0.00073 56 4YY 0.00427 -0.02062 -0.03758 0.01138 0.02724 57 4ZZ 0.03830 -0.02012 0.01775 0.00881 0.02255 58 4XY 0.00043 0.00076 0.03180 0.00032 0.03808 59 4XZ 0.01564 -0.00330 -0.07036 0.05411 -0.03451 60 4YZ -0.01226 0.00267 0.09859 -0.01033 0.00572 61 5 C 1S -0.00429 0.01101 -0.01901 0.00211 0.01394 62 2S -0.08010 0.49794 -0.32966 -0.12359 0.32682 63 2PX -0.03303 -0.01894 0.05397 -0.05247 0.14986 64 2PY 0.06371 -0.06389 -0.00140 0.07937 0.05184 65 2PZ -0.04209 0.15035 0.05869 -0.08979 -0.06002 66 3S -0.13312 -1.66436 0.63071 0.34773 -0.66893 67 3PX 0.03303 0.12584 -0.31146 0.08504 -0.31894 68 3PY -0.09889 -0.31399 -0.19749 -0.44102 0.01359 69 3PZ 0.31319 -0.56250 0.12098 0.11933 0.13999 70 4XX 0.01429 0.01510 -0.05133 0.00919 -0.00073 71 4YY -0.00427 0.02062 -0.03758 -0.01138 0.02724 72 4ZZ -0.03830 0.02012 0.01775 -0.00881 0.02255 73 4XY 0.00043 0.00076 -0.03180 0.00032 -0.03808 74 4XZ -0.01564 0.00330 -0.07036 -0.05411 -0.03452 75 4YZ -0.01225 0.00267 -0.09859 -0.01033 -0.00572 76 6 C 1S -0.00097 0.02183 -0.02602 0.00683 0.03071 77 2S -0.11652 0.18347 -0.44427 0.07492 0.57594 78 2PX -0.00619 -0.03009 -0.07341 -0.14030 0.14602 79 2PY 0.03064 -0.10356 -0.06066 -0.09425 0.01848 80 2PZ -0.11150 0.00927 -0.00405 0.08127 -0.09123 81 3S 0.64103 -1.39423 1.38600 -0.10577 -1.74626 82 3PX -0.47233 -0.03320 0.18276 -0.22561 -1.02396 83 3PY 0.41536 0.41375 0.46549 0.34210 0.29009 84 3PZ 0.42021 0.24702 -0.32534 -0.29669 0.75848 85 4XX 0.00868 -0.03850 0.01790 -0.01492 -0.02760 86 4YY 0.03422 0.09632 0.00655 0.03308 0.04538 87 4ZZ -0.03051 -0.00883 -0.09063 0.01016 0.05352 88 4XY 0.00339 0.04141 0.04382 0.00518 0.03219 89 4XZ 0.04475 -0.00138 0.06410 0.05379 0.07791 90 4YZ -0.01924 -0.01718 0.08342 -0.01825 -0.01280 91 7 H 1S 0.02179 0.35106 -0.03813 0.17482 -0.10204 92 2S 0.07002 0.55203 0.01593 0.20485 -0.18435 93 8 H 1S -0.02179 -0.35106 -0.03814 -0.17482 -0.10204 94 2S -0.07001 -0.55203 0.01593 -0.20485 -0.18435 95 9 H 1S -0.07328 -0.20386 -0.02812 -0.07901 0.26699 96 2S 0.07737 -0.06247 -0.06040 -0.15956 0.30773 97 10 H 1S -0.04246 0.06467 -0.06032 -0.04231 0.12781 98 2S 0.14428 -0.45781 -0.00461 0.22122 0.23035 99 11 H 1S 0.04245 -0.06467 -0.06032 0.04231 0.12779 100 2S -0.14423 0.45781 -0.00461 -0.22122 0.23033 101 12 H 1S 0.07327 0.20386 -0.02812 0.07901 0.26698 102 2S -0.07737 0.06247 -0.06039 0.15956 0.30772 103 13 C 1S 0.00000 0.00000 -0.02461 0.00000 -0.04159 104 2S -0.00001 0.00000 -0.28055 0.00000 -0.57457 105 2PX 0.00001 0.00000 0.10786 0.00000 -0.01019 106 2PY 0.26458 -0.02664 0.00000 -0.08750 0.00000 107 2PZ 0.00000 0.00000 0.02738 0.00000 -0.05557 108 3S 0.00005 0.00000 0.35991 0.00000 1.06017 109 3PX -0.00004 0.00000 -0.30141 0.00000 0.21035 110 3PY -0.87737 0.14556 0.00000 0.14765 0.00001 111 3PZ 0.00001 0.00000 -0.54674 0.00001 0.42443 112 4XX 0.00000 0.00000 -0.13604 0.00000 -0.04776 113 4YY 0.00000 0.00000 -0.00588 0.00000 -0.01375 114 4ZZ 0.00000 0.00000 0.02925 0.00000 -0.07830 115 4XY 0.00149 0.04484 0.00000 -0.14393 0.00000 116 4XZ 0.00000 0.00000 0.13360 0.00000 0.13376 117 4YZ -0.09820 0.05020 0.00000 -0.07733 0.00000 118 14 C 1S 0.01627 0.01244 0.02364 0.00734 0.02857 119 2S 0.32687 0.29106 0.17456 0.15656 0.54173 120 2PX 0.18520 -0.06862 0.00741 -0.02910 0.13334 121 2PY 0.11099 0.02660 0.12529 -0.08866 0.15760 122 2PZ -0.00323 -0.07531 0.08886 0.11302 0.05830 123 3S -2.05936 -0.91061 -0.29010 -0.30429 -0.57510 124 3PX -0.42379 0.45658 -0.53561 -0.35396 -0.07759 125 3PY -1.08729 -0.73586 -0.28152 0.41309 -0.41852 126 3PZ -0.78383 0.62112 -0.45331 -0.66458 -0.21158 127 4XX -0.00381 0.02469 -0.01509 0.07836 0.09865 128 4YY 0.00855 0.00655 0.06244 0.00851 0.07481 129 4ZZ -0.03114 0.01078 0.01741 -0.05664 -0.06220 130 4XY 0.01117 0.00570 0.01339 -0.01539 -0.00633 131 4XZ 0.08235 -0.03934 -0.01698 0.01623 0.01480 132 4YZ 0.00189 0.00651 -0.10346 0.00922 0.04472 133 15 C 1S -0.01627 -0.01244 0.02364 -0.00734 0.02856 134 2S -0.32688 -0.29106 0.17456 -0.15656 0.54172 135 2PX -0.18520 0.06862 0.00741 0.02910 0.13334 136 2PY 0.11099 0.02660 -0.12529 -0.08866 -0.15760 137 2PZ 0.00323 0.07531 0.08886 -0.11302 0.05831 138 3S 2.05937 0.91061 -0.29008 0.30430 -0.57509 139 3PX 0.42380 -0.45658 -0.53561 0.35396 -0.07752 140 3PY -1.08728 -0.73586 0.28151 0.41309 0.41856 141 3PZ 0.78383 -0.62112 -0.45329 0.66459 -0.21165 142 4XX 0.00381 -0.02469 -0.01509 -0.07836 0.09865 143 4YY -0.00855 -0.00655 0.06244 -0.00851 0.07481 144 4ZZ 0.03114 -0.01078 0.01741 0.05664 -0.06220 145 4XY 0.01117 0.00570 -0.01339 -0.01539 0.00633 146 4XZ -0.08235 0.03934 -0.01698 -0.01623 0.01480 147 4YZ 0.00189 0.00651 0.10346 0.00922 -0.04472 148 16 H 1S 0.00002 0.00000 0.06772 0.00000 -0.13486 149 2S -0.00005 0.00000 0.16685 -0.00001 -0.43858 150 17 H 1S -0.15944 0.05394 -0.01944 -0.09852 0.02946 151 2S -0.08826 0.33575 -0.17541 -0.01591 0.05286 152 18 H 1S 0.15944 -0.05394 -0.01944 0.09852 0.02944 153 2S 0.08826 -0.33575 -0.17541 0.01591 0.05282 154 19 H 1S 0.00000 0.00000 -0.00991 0.00000 0.03513 155 2S -0.00002 0.00000 -0.29380 0.00000 -0.15845 156 20 H 1S -0.06431 0.07261 -0.06829 -0.17783 -0.00345 157 2S 0.24365 -0.58728 -0.42739 0.42777 -0.11248 158 21 H 1S 0.06428 -0.07261 -0.06829 0.17783 -0.00344 159 2S -0.24356 0.58727 -0.42739 -0.42776 -0.11247 160 22 O 1S 0.00190 0.00537 0.00954 0.00388 0.00229 161 2S 0.44209 0.05188 0.19753 -0.11118 0.07820 162 2PX -0.30807 0.13610 -0.02323 -0.20713 0.15081 163 2PY -0.32023 0.01643 -0.06141 0.30915 -0.20318 164 2PZ -0.05516 0.07107 -0.46943 -0.37965 0.04093 165 3S -0.88567 -0.00105 -0.58195 0.26861 -0.20556 166 3PX 0.66927 -0.27155 0.06350 0.32827 -0.23277 167 3PY 0.58564 0.03426 0.10342 -0.54795 0.39005 168 3PZ 0.03917 -0.16013 0.83287 0.60794 -0.11665 169 4XX 0.11432 0.05877 0.12319 -0.13096 0.03736 170 4YY 0.08805 0.03568 -0.00995 0.03474 -0.05768 171 4ZZ 0.20918 -0.03515 0.07689 0.00923 0.09936 172 4XY -0.01815 0.00889 -0.06245 0.04509 0.00823 173 4XZ -0.04245 -0.00819 -0.00819 -0.08279 -0.01765 174 4YZ -0.00294 -0.00092 -0.05037 -0.02000 0.00436 175 23 O 1S -0.00190 -0.00537 0.00954 -0.00388 0.00229 176 2S -0.44208 -0.05188 0.19753 0.11118 0.07819 177 2PX 0.30807 -0.13610 -0.02323 0.20713 0.15080 178 2PY -0.32023 0.01643 0.06141 0.30915 0.20318 179 2PZ 0.05517 -0.07107 -0.46943 0.37966 0.04094 180 3S 0.88568 0.00105 -0.58196 -0.26861 -0.20552 181 3PX -0.66927 0.27155 0.06349 -0.32827 -0.23273 182 3PY 0.58563 0.03426 -0.10343 -0.54795 -0.39005 183 3PZ -0.03918 0.16013 0.83287 -0.60795 -0.11668 184 4XX -0.11431 -0.05877 0.12319 0.13096 0.03735 185 4YY -0.08805 -0.03568 -0.00995 -0.03474 -0.05768 186 4ZZ -0.20918 0.03515 0.07689 -0.00923 0.09937 187 4XY -0.01814 0.00889 0.06245 0.04509 -0.00823 188 4XZ 0.04245 0.00819 -0.00819 0.08279 -0.01765 189 4YZ -0.00294 -0.00092 0.05037 -0.02000 -0.00436 111 112 113 114 115 V V V V V Eigenvalues -- 1.17472 1.19813 1.21363 1.25612 1.30464 1 1 C 1S -0.00501 0.01175 -0.01640 0.02559 0.00933 2 2S -0.06081 0.14356 -0.32152 0.44384 0.41909 3 2PX 0.01479 -0.05463 -0.04135 -0.10414 -0.17216 4 2PY 0.01831 0.00909 -0.03457 0.09782 0.09357 5 2PZ 0.05492 0.03654 0.01996 0.04127 0.08132 6 3S 0.49316 -0.30483 -0.12368 -0.61395 -1.10279 7 3PX -0.18431 0.06859 0.93862 0.62788 1.47218 8 3PY 0.28073 0.14258 -1.46330 -0.41669 -0.35982 9 3PZ -0.09338 -0.03535 -0.50252 -0.33570 -0.75891 10 4XX -0.08942 0.00348 -0.07209 0.03329 0.03919 11 4YY -0.00030 0.02308 -0.01597 0.08117 0.00823 12 4ZZ 0.08224 -0.00516 0.02717 -0.08145 -0.01965 13 4XY 0.00867 0.07275 0.03849 -0.02562 0.05773 14 4XZ -0.07761 -0.03589 0.03018 -0.02129 -0.03414 15 4YZ 0.02509 0.09594 -0.01660 -0.14056 -0.03476 16 2 C 1S 0.00501 0.01175 0.01640 0.02559 -0.00933 17 2S 0.06085 0.14357 0.32152 0.44384 -0.41909 18 2PX -0.01479 -0.05463 0.04135 -0.10414 0.17216 19 2PY 0.01831 -0.00909 -0.03457 -0.09782 0.09357 20 2PZ -0.05491 0.03654 -0.01996 0.04126 -0.08132 21 3S -0.49328 -0.30483 0.12368 -0.61394 1.10279 22 3PX 0.18434 0.06859 -0.93861 0.62786 -1.47218 23 3PY 0.28069 -0.14258 -1.46331 0.41669 -0.35983 24 3PZ 0.09336 -0.03536 0.50252 -0.33568 0.75891 25 4XX 0.08942 0.00348 0.07209 0.03329 -0.03918 26 4YY 0.00031 0.02308 0.01597 0.08116 -0.00823 27 4ZZ -0.08224 -0.00516 -0.02717 -0.08144 0.01964 28 4XY 0.00867 -0.07275 0.03849 0.02562 0.05773 29 4XZ 0.07761 -0.03589 -0.03018 -0.02129 0.03414 30 4YZ 0.02509 -0.09594 -0.01660 0.14057 -0.03477 31 3 C 1S 0.00234 -0.00356 -0.01383 -0.01914 0.01427 32 2S 0.05478 -0.12448 -0.43791 -0.30696 0.11372 33 2PX -0.01287 0.04354 -0.13005 -0.00867 -0.07765 34 2PY 0.04646 -0.08815 -0.18751 0.02956 0.36909 35 2PZ -0.02829 -0.00383 0.08158 -0.03367 0.04057 36 3S -0.11157 0.01897 0.71958 0.96426 -2.50040 37 3PX 0.50118 -0.11143 0.58299 0.26181 0.17171 38 3PY -0.33304 0.45513 1.81762 -0.66965 -1.00247 39 3PZ 1.08384 -0.60192 -0.19588 0.74792 -0.07485 40 4XX -0.07065 -0.01045 -0.00260 0.00805 -0.05409 41 4YY 0.02679 -0.02327 -0.15365 0.01598 0.08082 42 4ZZ 0.06127 0.00164 0.07809 -0.07214 -0.05689 43 4XY 0.08546 0.03405 -0.03542 -0.00106 0.01684 44 4XZ -0.07759 -0.06781 0.01902 -0.07086 0.02284 45 4YZ 0.12121 0.06521 0.04114 -0.01486 -0.06753 46 4 C 1S 0.01989 -0.04061 -0.02848 0.01596 -0.02447 47 2S 0.21713 -0.81138 -0.42870 0.30038 -0.41053 48 2PX 0.21288 0.02959 -0.03086 -0.25123 -0.07993 49 2PY -0.00277 0.05735 -0.00628 -0.03091 0.04151 50 2PZ 0.04753 0.05348 -0.09374 0.02994 0.04771 51 3S -1.17648 1.79015 2.17352 -1.15558 1.10592 52 3PX -1.51094 0.02918 -0.27868 0.53907 0.18138 53 3PY -0.28287 0.16606 -1.12562 -0.15632 0.51444 54 3PZ 0.02535 -0.37745 0.26988 0.37505 -0.08517 55 4XX 0.02533 0.02373 -0.02783 -0.02310 -0.03107 56 4YY 0.01085 -0.05232 0.00526 0.02717 -0.02691 57 4ZZ -0.01351 -0.10950 -0.02146 0.02609 0.01771 58 4XY 0.02157 -0.02265 0.03064 -0.13013 0.01476 59 4XZ 0.14405 0.04677 0.00325 0.08024 -0.03175 60 4YZ -0.03109 -0.11118 -0.06244 0.07676 0.06587 61 5 C 1S -0.01989 -0.04061 0.02848 0.01596 0.02447 62 2S -0.21715 -0.81138 0.42870 0.30039 0.41053 63 2PX -0.21289 0.02959 0.03086 -0.25123 0.07993 64 2PY -0.00277 -0.05735 -0.00629 0.03091 0.04151 65 2PZ -0.04753 0.05348 0.09374 0.02994 -0.04771 66 3S 1.17653 1.79014 -2.17352 -1.15559 -1.10591 67 3PX 1.51096 0.02918 0.27868 0.53906 -0.18139 68 3PY -0.28286 -0.16606 -1.12562 0.15633 0.51444 69 3PZ -0.02536 -0.37745 -0.26989 0.37505 0.08517 70 4XX -0.02533 0.02374 0.02783 -0.02310 0.03107 71 4YY -0.01085 -0.05232 -0.00526 0.02717 0.02691 72 4ZZ 0.01351 -0.10950 0.02146 0.02609 -0.01771 73 4XY 0.02157 0.02265 0.03064 0.13013 0.01475 74 4XZ -0.14405 0.04677 -0.00325 0.08024 0.03175 75 4YZ -0.03109 0.11118 -0.06244 -0.07676 0.06588 76 6 C 1S -0.00234 -0.00356 0.01383 -0.01914 -0.01427 77 2S -0.05481 -0.12448 0.43791 -0.30696 -0.11373 78 2PX 0.01286 0.04354 0.13005 -0.00867 0.07765 79 2PY 0.04646 0.08815 -0.18751 -0.02955 0.36909 80 2PZ 0.02829 -0.00383 -0.08158 -0.03367 -0.04057 81 3S 0.11166 0.01896 -0.71958 0.96428 2.50042 82 3PX -0.50113 -0.11143 -0.58300 0.26181 -0.17171 83 3PY -0.33306 -0.45513 1.81761 0.66963 -1.00248 84 3PZ -1.08388 -0.60192 0.19589 0.74793 0.07484 85 4XX 0.07065 -0.01046 0.00260 0.00805 0.05409 86 4YY -0.02680 -0.02327 0.15365 0.01598 -0.08082 87 4ZZ -0.06128 0.00164 -0.07809 -0.07214 0.05689 88 4XY 0.08546 -0.03405 -0.03542 0.00106 0.01684 89 4XZ 0.07759 -0.06781 -0.01902 -0.07086 -0.02284 90 4YZ 0.12121 -0.06521 0.04114 0.01486 -0.06753 91 7 H 1S 0.03632 0.07468 -0.46317 -0.12925 -0.24774 92 2S 0.02372 0.01514 -0.65370 -0.24001 -0.49419 93 8 H 1S -0.03632 0.07468 0.46317 -0.12925 0.24774 94 2S -0.02371 0.01514 0.65370 -0.24000 0.49420 95 9 H 1S 0.08007 -0.09550 -0.42733 0.08142 0.35272 96 2S 0.13224 -0.23879 -0.67522 0.05586 0.67297 97 10 H 1S 0.42169 -0.12346 -0.01613 0.04606 -0.16279 98 2S 0.44937 -0.24296 -0.14870 -0.25202 -0.32821 99 11 H 1S -0.42170 -0.12346 0.01613 0.04606 0.16279 100 2S -0.44938 -0.24296 0.14870 -0.25201 0.32821 101 12 H 1S -0.08009 -0.09550 0.42733 0.08141 -0.35272 102 2S -0.13226 -0.23879 0.67522 0.05585 -0.67298 103 13 C 1S 0.00000 -0.01390 0.00000 -0.05597 0.00000 104 2S 0.00001 -0.14680 0.00000 -0.93745 0.00001 105 2PX 0.00000 0.24172 0.00000 -0.19715 0.00000 106 2PY 0.04418 0.00000 -0.00435 0.00000 -0.03467 107 2PZ 0.00000 -0.10896 0.00000 -0.06711 0.00000 108 3S -0.00002 0.81382 0.00000 1.92250 -0.00001 109 3PX -0.00001 0.08233 0.00000 0.56701 0.00000 110 3PY 0.39231 0.00000 -0.42198 0.00000 0.18835 111 3PZ -0.00001 0.24003 0.00000 0.44977 0.00000 112 4XX 0.00000 -0.06371 0.00000 -0.03820 0.00000 113 4YY 0.00000 0.12433 0.00000 0.00005 0.00000 114 4ZZ 0.00000 -0.10822 0.00000 -0.08865 0.00000 115 4XY 0.10301 0.00000 0.00770 0.00000 0.08877 116 4XZ 0.00000 0.16340 0.00000 0.11354 0.00000 117 4YZ 0.00612 0.00000 0.07941 0.00000 0.05010 118 14 C 1S 0.01614 0.00719 0.03873 -0.02481 0.02993 119 2S 0.08961 0.08342 0.53206 -0.52095 0.52068 120 2PX 0.08485 -0.05246 -0.01335 -0.11815 0.07356 121 2PY -0.01645 0.03181 0.02150 0.05946 0.01945 122 2PZ -0.23944 0.18419 -0.11287 0.01832 0.15224 123 3S -0.11795 0.02944 -2.58047 1.06252 -0.96198 124 3PX -1.49652 -0.17970 0.20465 0.59903 -0.59455 125 3PY 0.60606 0.05130 -1.12364 -0.57264 0.14698 126 3PZ 1.39895 -0.20401 0.15659 -0.38137 -0.74465 127 4XX -0.04277 0.01152 -0.00149 -0.04682 0.09468 128 4YY 0.00875 -0.02487 0.00283 0.01510 0.02455 129 4ZZ 0.10832 0.04232 0.04470 -0.05706 -0.05443 130 4XY -0.02902 0.17125 0.04558 0.04267 -0.02552 131 4XZ -0.04727 0.05443 0.01105 -0.00876 -0.00397 132 4YZ -0.04152 0.00188 0.02232 -0.01394 -0.02740 133 15 C 1S -0.01614 0.00719 -0.03873 -0.02481 -0.02993 134 2S -0.08964 0.08342 -0.53206 -0.52095 -0.52067 135 2PX -0.08486 -0.05246 0.01335 -0.11815 -0.07356 136 2PY -0.01644 -0.03182 0.02151 -0.05946 0.01945 137 2PZ 0.23944 0.18419 0.11287 0.01832 -0.15224 138 3S 0.11799 0.02944 2.58047 1.06252 0.96196 139 3PX 1.49652 -0.17971 -0.20465 0.59903 0.59454 140 3PY 0.60605 -0.05130 -1.12364 0.57265 0.14697 141 3PZ -1.39893 -0.20401 -0.15659 -0.38137 0.74465 142 4XX 0.04276 0.01152 0.00148 -0.04682 -0.09467 143 4YY -0.00876 -0.02487 -0.00283 0.01510 -0.02455 144 4ZZ -0.10832 0.04232 -0.04470 -0.05706 0.05443 145 4XY -0.02902 -0.17125 0.04558 -0.04267 -0.02552 146 4XZ 0.04727 0.05443 -0.01105 -0.00876 0.00397 147 4YZ -0.04152 -0.00188 0.02232 0.01394 -0.02740 148 16 H 1S 0.00000 -0.06582 0.00000 -0.24175 0.00000 149 2S 0.00001 -0.19773 0.00000 -0.60202 0.00001 150 17 H 1S 0.32756 0.05612 0.12753 -0.22870 -0.00277 151 2S 0.54260 -0.25657 0.23292 -0.35250 -0.03317 152 18 H 1S -0.32756 0.05612 -0.12753 -0.22870 0.00277 153 2S -0.54260 -0.25656 -0.23292 -0.35251 0.03317 154 19 H 1S 0.00000 0.17197 0.00000 -0.10907 0.00000 155 2S 0.00000 -0.28983 0.00000 -0.00535 0.00000 156 20 H 1S -0.14715 -0.11396 -0.16875 0.06693 -0.15934 157 2S -0.14110 -0.21316 -0.14912 0.41108 -0.16168 158 21 H 1S 0.14715 -0.11396 0.16875 0.06693 0.15934 159 2S 0.14111 -0.21315 0.14912 0.41108 0.16167 160 22 O 1S 0.00935 0.02306 0.01094 0.00359 0.01062 161 2S 0.13810 0.31593 0.25161 -0.03028 0.30743 162 2PX 0.13198 0.22498 -0.03648 -0.03222 0.16528 163 2PY -0.07485 -0.02260 0.12380 -0.22475 0.08242 164 2PZ -0.25737 0.15947 0.00314 0.05225 -0.10696 165 3S -0.79166 -0.83115 -0.39701 -0.21924 -0.44220 166 3PX -0.59167 -0.35908 0.23197 0.06028 -0.24442 167 3PY 0.08563 -0.08066 -0.15583 0.37527 -0.16956 168 3PZ 0.46958 -0.25981 -0.17457 -0.21274 0.34175 169 4XX 0.09198 0.16879 0.10471 0.01708 0.10631 170 4YY 0.03869 -0.05034 0.11927 -0.10714 0.13117 171 4ZZ -0.01049 0.17086 -0.00251 0.10983 0.01004 172 4XY -0.01272 -0.04229 -0.01063 -0.01623 0.00896 173 4XZ 0.05984 -0.05690 -0.05356 0.01412 -0.11543 174 4YZ -0.04358 0.08436 0.00184 0.00736 -0.09370 175 23 O 1S -0.00935 0.02306 -0.01094 0.00359 -0.01062 176 2S -0.13810 0.31593 -0.25161 -0.03029 -0.30743 177 2PX -0.13198 0.22498 0.03649 -0.03222 -0.16528 178 2PY -0.07486 0.02260 0.12380 0.22475 0.08241 179 2PZ 0.25737 0.15947 -0.00314 0.05225 0.10695 180 3S 0.79166 -0.83115 0.39701 -0.21924 0.44220 181 3PX 0.59168 -0.35908 -0.23197 0.06029 0.24442 182 3PY 0.08565 0.08066 -0.15584 -0.37528 -0.16955 183 3PZ -0.46957 -0.25980 0.17457 -0.21274 -0.34174 184 4XX -0.09198 0.16879 -0.10471 0.01708 -0.10631 185 4YY -0.03869 -0.05034 -0.11927 -0.10714 -0.13117 186 4ZZ 0.01049 0.17086 0.00251 0.10983 -0.01004 187 4XY -0.01272 0.04229 -0.01063 0.01623 0.00896 188 4XZ -0.05984 -0.05690 0.05356 0.01412 0.11543 189 4YZ -0.04358 -0.08436 0.00184 -0.00736 -0.09370 116 117 118 119 120 V V V V V Eigenvalues -- 1.33026 1.37317 1.39221 1.48506 1.48911 1 1 C 1S -0.00282 0.01586 0.00309 0.01405 0.00835 2 2S -0.05595 0.29058 0.08687 0.23262 0.17287 3 2PX 0.06069 -0.01365 -0.05233 -0.06949 -0.09045 4 2PY -0.03377 0.01340 -0.00887 0.01450 0.09297 5 2PZ -0.01714 0.04446 -0.01292 -0.00080 -0.12403 6 3S -0.27020 -0.53758 -0.12551 -1.01607 0.00957 7 3PX 0.01535 0.38841 -0.00562 0.58498 0.49832 8 3PY 0.18539 0.48813 0.03111 -0.94995 -0.54886 9 3PZ -0.06192 -0.05597 0.02031 -0.26841 -0.23693 10 4XX 0.11371 0.04493 -0.01327 -0.03221 -0.01593 11 4YY -0.00681 0.01590 0.00012 -0.01091 0.04289 12 4ZZ -0.11162 -0.03135 0.01517 0.05083 -0.03543 13 4XY -0.01457 0.03342 0.12132 0.02237 0.18491 14 4XZ 0.09161 -0.02026 -0.00005 -0.08560 -0.12370 15 4YZ 0.07016 0.00592 0.17701 -0.01857 0.37985 16 2 C 1S -0.00282 -0.01586 0.00309 -0.01405 0.00835 17 2S -0.05594 -0.29058 0.08687 -0.23263 0.17286 18 2PX 0.06069 0.01365 -0.05233 0.06949 -0.09045 19 2PY 0.03377 0.01340 0.00887 0.01450 -0.09297 20 2PZ -0.01714 -0.04446 -0.01292 0.00080 -0.12403 21 3S -0.27023 0.53758 -0.12550 1.01607 0.00960 22 3PX 0.01537 -0.38841 -0.00563 -0.58499 0.49831 23 3PY -0.18539 0.48813 -0.03111 -0.94996 0.54884 24 3PZ -0.06193 0.05597 0.02031 0.26841 -0.23692 25 4XX 0.11372 -0.04493 -0.01327 0.03221 -0.01593 26 4YY -0.00681 -0.01590 0.00012 0.01090 0.04289 27 4ZZ -0.11162 0.03135 0.01517 -0.05083 -0.03543 28 4XY 0.01457 0.03342 -0.12132 0.02237 -0.18491 29 4XZ 0.09161 0.02026 -0.00005 0.08560 -0.12369 30 4YZ -0.07016 0.00592 -0.17701 -0.01856 -0.37985 31 3 C 1S -0.02341 0.01429 0.03460 -0.00862 -0.04616 32 2S -0.30015 0.13368 0.64626 -0.12950 -0.60584 33 2PX -0.04857 0.00990 -0.16799 -0.11765 0.00608 34 2PY 0.03299 0.12142 -0.00803 0.12078 0.07921 35 2PZ 0.01154 -0.08750 -0.00399 0.07881 -0.08645 36 3S 1.20706 -0.88042 -1.62034 0.02585 2.08626 37 3PX 0.16327 0.08779 0.34294 0.34229 -0.37118 38 3PY -0.07948 -0.87514 -0.09173 -0.21159 -0.64507 39 3PZ 0.16384 0.82951 -0.42527 -0.32859 0.90597 40 4XX -0.13192 -0.07122 0.02892 -0.07290 -0.12539 41 4YY -0.01574 0.08164 0.01040 0.00390 0.03173 42 4ZZ 0.11574 0.00183 0.01701 0.03978 0.04486 43 4XY 0.09488 0.00508 0.03795 0.12352 -0.12599 44 4XZ -0.03938 0.05557 -0.04724 -0.03098 0.00671 45 4YZ 0.19710 0.04258 -0.02747 0.05196 0.05840 46 4 C 1S 0.02617 -0.00143 -0.02751 -0.00141 0.02379 47 2S 0.20627 -0.04984 -0.24089 -0.09542 0.15080 48 2PX -0.03412 0.07912 -0.09231 0.01147 0.01570 49 2PY -0.02537 0.01993 -0.00392 0.00965 0.00432 50 2PZ -0.05260 0.04297 -0.07029 0.01873 0.15389 51 3S -0.82736 -0.36676 1.19138 0.29201 -1.45812 52 3PX 0.00274 -0.72455 0.11212 -0.22858 -0.04723 53 3PY -0.23933 0.01692 0.33217 0.10146 -0.41157 54 3PZ 0.19930 0.11393 -0.22579 -0.03368 0.34658 55 4XX 0.11471 0.00424 -0.04485 0.00584 -0.02550 56 4YY 0.03043 -0.00595 -0.02922 -0.00584 0.01745 57 4ZZ -0.10868 -0.01006 0.02028 0.00335 0.00873 58 4XY -0.02528 0.00929 0.00975 0.01887 0.04817 59 4XZ 0.03722 0.05087 -0.05077 0.02369 -0.06493 60 4YZ -0.18565 0.01579 -0.02148 -0.00971 0.09181 61 5 C 1S 0.02617 0.00143 -0.02751 0.00141 0.02379 62 2S 0.20627 0.04985 -0.24089 0.09542 0.15080 63 2PX -0.03412 -0.07912 -0.09231 -0.01147 0.01570 64 2PY 0.02537 0.01993 0.00392 0.00966 -0.00432 65 2PZ -0.05260 -0.04297 -0.07029 -0.01873 0.15389 66 3S -0.82735 0.36674 1.19138 -0.29197 -1.45812 67 3PX 0.00273 0.72455 0.11213 0.22858 -0.04723 68 3PY 0.23932 0.01693 -0.33216 0.10145 0.41157 69 3PZ 0.19930 -0.11393 -0.22579 0.03367 0.34658 70 4XX 0.11471 -0.00424 -0.04485 -0.00584 -0.02550 71 4YY 0.03043 0.00595 -0.02922 0.00584 0.01745 72 4ZZ -0.10868 0.01006 0.02028 -0.00335 0.00873 73 4XY 0.02528 0.00929 -0.00975 0.01887 -0.04817 74 4XZ 0.03722 -0.05087 -0.05077 -0.02369 -0.06493 75 4YZ 0.18565 0.01579 0.02148 -0.00971 -0.09181 76 6 C 1S -0.02341 -0.01429 0.03460 0.00862 -0.04616 77 2S -0.30015 -0.13368 0.64626 0.12952 -0.60584 78 2PX -0.04857 -0.00990 -0.16799 0.11765 0.00608 79 2PY -0.03300 0.12142 0.00803 0.12078 -0.07921 80 2PZ 0.01154 0.08750 -0.00399 -0.07881 -0.08645 81 3S 1.20702 0.88044 -1.62032 -0.02590 2.08626 82 3PX 0.16327 -0.08779 0.34294 -0.34228 -0.37119 83 3PY 0.07950 -0.87513 0.09173 -0.21161 0.64507 84 3PZ 0.16384 -0.82951 -0.42527 0.32857 0.90598 85 4XX -0.13192 0.07121 0.02892 0.07291 -0.12538 86 4YY -0.01573 -0.08164 0.01040 -0.00390 0.03173 87 4ZZ 0.11573 -0.00182 0.01701 -0.03978 0.04486 88 4XY -0.09488 0.00508 -0.03795 0.12351 0.12599 89 4XZ -0.03938 -0.05557 -0.04724 0.03098 0.00671 90 4YZ -0.19710 0.04257 0.02747 0.05196 -0.05840 91 7 H 1S -0.00277 0.06751 0.04528 -0.17091 -0.21516 92 2S 0.04716 0.07218 0.02322 -0.31005 -0.31103 93 8 H 1S -0.00277 -0.06751 0.04528 0.17091 -0.21516 94 2S 0.04715 -0.07218 0.02322 0.31006 -0.31103 95 9 H 1S -0.12944 0.22738 0.20382 0.00644 -0.11409 96 2S -0.05304 0.33863 0.26311 0.14115 0.04757 97 10 H 1S 0.17521 0.13040 -0.05705 -0.00832 0.11205 98 2S 0.01172 0.15059 -0.21654 0.00915 0.15209 99 11 H 1S 0.17521 -0.13040 -0.05705 0.00832 0.11205 100 2S 0.01172 -0.15058 -0.21654 -0.00915 0.15210 101 12 H 1S -0.12943 -0.22738 0.20382 -0.00644 -0.11409 102 2S -0.05303 -0.33863 0.26311 -0.14115 0.04757 103 13 C 1S -0.00607 0.00000 -0.05694 0.00000 -0.01386 104 2S -0.18858 0.00000 -0.86795 0.00000 -0.07580 105 2PX -0.00923 0.00000 0.00328 0.00000 -0.09820 106 2PY 0.00000 -0.24661 0.00000 -0.04882 0.00000 107 2PZ 0.01168 0.00000 -0.00944 0.00000 -0.00799 108 3S 0.35084 0.00000 3.33243 0.00000 -0.09355 109 3PX -0.20305 0.00000 0.06733 -0.00001 0.37208 110 3PY 0.00000 -1.43033 0.00000 -0.07767 0.00000 111 3PZ -0.33908 0.00000 -0.51638 -0.00001 0.38827 112 4XX -0.13356 0.00000 -0.08206 0.00000 0.06444 113 4YY 0.03340 0.00000 0.07166 0.00000 -0.08701 114 4ZZ 0.07884 0.00000 0.01559 0.00000 -0.00587 115 4XY 0.00000 -0.13367 0.00000 -0.37378 0.00000 116 4XZ 0.03249 0.00000 -0.04706 0.00000 -0.05136 117 4YZ 0.00000 0.17683 0.00000 -0.39219 0.00000 118 14 C 1S 0.00505 -0.00981 0.01214 0.01557 0.01870 119 2S 0.06415 0.00731 0.22435 0.30152 0.24433 120 2PX 0.04372 0.03670 0.08092 -0.03879 -0.06988 121 2PY 0.02060 -0.00004 0.04597 -0.02594 0.05129 122 2PZ -0.07386 -0.07987 0.03617 -0.01899 0.07428 123 3S -0.32215 0.03704 -0.66250 -1.07014 -0.90727 124 3PX -0.25852 0.23546 0.41569 0.77946 0.37667 125 3PY 0.00857 1.77453 0.14002 -0.09666 -0.07298 126 3PZ 0.00795 0.43392 -0.07032 0.07874 -0.69516 127 4XX 0.15452 -0.16717 -0.13106 -0.04144 0.02581 128 4YY -0.00824 0.02513 0.03533 0.01326 0.08432 129 4ZZ -0.14874 0.10578 0.09731 0.03696 -0.09215 130 4XY 0.10623 -0.00806 0.06101 -0.10834 -0.08835 131 4XZ 0.13209 0.03045 0.05746 -0.04565 -0.12957 132 4YZ 0.19005 -0.05541 -0.08876 0.05204 0.06762 133 15 C 1S 0.00505 0.00981 0.01214 -0.01557 0.01870 134 2S 0.06415 -0.00731 0.22435 -0.30153 0.24433 135 2PX 0.04372 -0.03670 0.08092 0.03879 -0.06988 136 2PY -0.02060 -0.00004 -0.04597 -0.02594 -0.05129 137 2PZ -0.07386 0.07987 0.03617 0.01899 0.07428 138 3S -0.32214 -0.03704 -0.66249 1.07018 -0.90725 139 3PX -0.25852 -0.23547 0.41569 -0.77947 0.37665 140 3PY -0.00860 1.77453 -0.14001 -0.09666 0.07298 141 3PZ 0.00795 -0.43391 -0.07031 -0.07873 -0.69516 142 4XX 0.15452 0.16717 -0.13106 0.04143 0.02581 143 4YY -0.00824 -0.02513 0.03533 -0.01326 0.08432 144 4ZZ -0.14874 -0.10578 0.09731 -0.03696 -0.09215 145 4XY -0.10623 -0.00806 -0.06101 -0.10834 0.08834 146 4XZ 0.13209 -0.03045 0.05746 0.04565 -0.12957 147 4YZ -0.19005 -0.05541 0.08876 0.05204 -0.06762 148 16 H 1S 0.09299 0.00000 -0.28864 0.00000 -0.09437 149 2S -0.04034 0.00000 -0.25163 0.00000 -0.15978 150 17 H 1S -0.00590 0.18160 0.09566 0.07142 -0.03621 151 2S 0.14142 0.44256 0.04666 0.17430 -0.13543 152 18 H 1S -0.00590 -0.18160 0.09566 -0.07142 -0.03621 153 2S 0.14142 -0.44256 0.04666 -0.17429 -0.13544 154 19 H 1S -0.06727 0.00000 -0.35656 0.00000 0.06259 155 2S -0.09454 0.00000 -0.45932 0.00000 0.22668 156 20 H 1S 0.16523 -0.14234 -0.08949 -0.04477 0.12170 157 2S 0.04789 -0.17048 -0.07685 -0.12121 0.06194 158 21 H 1S 0.16523 0.14234 -0.08949 0.04477 0.12170 159 2S 0.04788 0.17048 -0.07685 0.12121 0.06194 160 22 O 1S 0.00321 0.01820 0.00803 -0.01342 -0.02292 161 2S -0.00574 0.25208 -0.02521 -0.15243 -0.29512 162 2PX -0.15152 -0.33634 -0.36392 0.05181 0.01990 163 2PY -0.02551 0.19515 0.09170 -0.04160 -0.04690 164 2PZ -0.16728 0.26204 0.06033 0.09323 0.08195 165 3S -0.14562 -0.80080 -0.34056 0.70728 1.07960 166 3PX 0.32643 1.14427 1.13780 0.05975 0.08739 167 3PY -0.00630 -0.79637 -0.49086 0.08402 0.25333 168 3PZ 0.38073 -0.92799 -0.39672 -0.43168 -0.21609 169 4XX -0.08748 0.06773 0.02610 -0.18658 -0.10104 170 4YY -0.01752 0.17929 -0.05951 -0.01704 -0.03788 171 4ZZ 0.11006 -0.03962 0.04399 0.07904 -0.10443 172 4XY -0.08224 -0.08035 -0.10307 0.26974 0.08051 173 4XZ -0.09757 0.04225 0.06749 0.04382 0.02538 174 4YZ -0.11395 0.05722 0.02278 0.21663 -0.02660 175 23 O 1S 0.00321 -0.01820 0.00803 0.01342 -0.02292 176 2S -0.00574 -0.25208 -0.02521 0.15244 -0.29512 177 2PX -0.15152 0.33634 -0.36392 -0.05181 0.01990 178 2PY 0.02551 0.19515 -0.09170 -0.04160 0.04690 179 2PZ -0.16727 -0.26204 0.06033 -0.09323 0.08195 180 3S -0.14562 0.80080 -0.34056 -0.70732 1.07958 181 3PX 0.32644 -1.14427 1.13780 -0.05975 0.08739 182 3PY 0.00630 -0.79637 0.49086 0.08403 -0.25333 183 3PZ 0.38072 0.92799 -0.39672 0.43168 -0.21608 184 4XX -0.08748 -0.06773 0.02610 0.18658 -0.10104 185 4YY -0.01752 -0.17929 -0.05951 0.01704 -0.03788 186 4ZZ 0.11006 0.03963 0.04399 -0.07904 -0.10444 187 4XY 0.08224 -0.08035 0.10307 0.26974 -0.08050 188 4XZ -0.09757 -0.04226 0.06749 -0.04383 0.02538 189 4YZ 0.11395 0.05722 -0.02278 0.21663 0.02660 121 122 123 124 125 V V V V V Eigenvalues -- 1.53247 1.58343 1.60917 1.62643 1.63876 1 1 C 1S 0.00759 -0.00323 -0.01481 -0.01647 -0.00161 2 2S 0.30263 0.00661 -0.30168 -0.27350 -0.30632 3 2PX -0.16144 -0.12733 0.11914 0.04396 0.16409 4 2PY 0.06787 -0.01348 0.04063 0.05750 -0.11957 5 2PZ 0.08314 -0.03533 0.03133 -0.11706 -0.13242 6 3S 0.15473 0.25094 1.58109 1.75063 -0.56764 7 3PX 0.37152 -0.24743 -0.92749 -1.03309 -0.34919 8 3PY -0.49516 0.01838 0.80080 1.15317 0.85784 9 3PZ -0.07413 0.05672 0.36117 0.67106 0.24040 10 4XX -0.10795 -0.07674 0.06635 -0.24485 -0.07409 11 4YY 0.05969 -0.00548 0.01711 0.03315 -0.01278 12 4ZZ 0.02632 0.08315 -0.08131 0.22016 0.10214 13 4XY 0.01186 0.18244 0.02671 -0.01172 -0.06219 14 4XZ -0.09647 0.09027 0.09329 -0.12572 -0.03463 15 4YZ -0.16814 0.17795 0.06123 -0.03699 0.04615 16 2 C 1S 0.00759 -0.00323 0.01481 0.01647 -0.00161 17 2S 0.30263 0.00661 0.30167 0.27351 -0.30633 18 2PX -0.16144 -0.12733 -0.11914 -0.04396 0.16409 19 2PY -0.06787 0.01348 0.04063 0.05750 0.11957 20 2PZ 0.08314 -0.03534 -0.03133 0.11706 -0.13242 21 3S 0.15474 0.25095 -1.58110 -1.75063 -0.56761 22 3PX 0.37151 -0.24744 0.92748 1.03309 -0.34920 23 3PY 0.49515 -0.01839 0.80079 1.15319 -0.85785 24 3PZ -0.07412 0.05673 -0.36116 -0.67105 0.24039 25 4XX -0.10795 -0.07675 -0.06636 0.24485 -0.07409 26 4YY 0.05968 -0.00548 -0.01711 -0.03315 -0.01278 27 4ZZ 0.02632 0.08315 0.08131 -0.22017 0.10213 28 4XY -0.01186 -0.18244 0.02671 -0.01173 0.06219 29 4XZ -0.09647 0.09027 -0.09329 0.12572 -0.03463 30 4YZ 0.16814 -0.17795 0.06123 -0.03699 -0.04616 31 3 C 1S 0.02463 0.06371 0.00149 0.00180 -0.04104 32 2S 0.25371 0.69598 0.14976 0.22895 -0.45475 33 2PX 0.01905 0.03973 0.00382 0.03425 -0.06268 34 2PY 0.04124 -0.00777 -0.03969 -0.05623 -0.06718 35 2PZ 0.00824 -0.05241 0.03090 0.01264 -0.00163 36 3S -0.88657 -2.81051 0.54840 0.38218 1.76659 37 3PX -0.40302 0.81424 0.31635 -0.00301 0.29041 38 3PY -0.32180 0.01045 -0.35071 -0.41024 0.60084 39 3PZ -0.24048 0.61545 0.61927 0.08487 -0.06877 40 4XX 0.06027 -0.00953 0.10402 -0.22642 0.08614 41 4YY 0.03793 0.02304 0.00953 0.04342 -0.07225 42 4ZZ -0.07694 0.04000 -0.10191 0.19527 -0.03807 43 4XY -0.02785 0.15270 -0.16108 -0.04292 0.14694 44 4XZ 0.04534 -0.13985 0.15956 -0.04782 -0.13653 45 4YZ 0.00105 -0.03063 -0.18503 0.27022 -0.09674 46 4 C 1S -0.04692 -0.00598 0.05388 0.02004 0.01565 47 2S -0.68411 -0.01384 0.70846 0.30566 0.20735 48 2PX 0.07156 0.05425 0.00838 -0.16882 0.09857 49 2PY 0.11405 -0.03493 0.02305 -0.05811 -0.01234 50 2PZ 0.10840 -0.02128 -0.04561 -0.06519 0.03691 51 3S 1.48338 0.33227 -2.70817 -0.98941 -0.66813 52 3PX -0.11781 -0.16370 -0.46567 1.02566 -0.59368 53 3PY 0.16902 0.16080 0.59085 0.20476 -0.24931 54 3PZ -0.36315 -0.10201 0.21305 0.30521 0.04419 55 4XX 0.00002 -0.04127 -0.01413 0.02087 -0.09378 56 4YY -0.04108 -0.05762 -0.02078 0.03248 -0.01758 57 4ZZ -0.02406 0.10944 0.06444 -0.05082 0.11876 58 4XY -0.02644 -0.12160 0.06064 0.04400 -0.34910 59 4XZ 0.03820 0.19256 -0.06555 -0.14583 0.25473 60 4YZ 0.08955 0.00375 0.12744 -0.10788 0.08594 61 5 C 1S -0.04692 -0.00598 -0.05388 -0.02005 0.01565 62 2S -0.68411 -0.01383 -0.70847 -0.30567 0.20735 63 2PX 0.07156 0.05425 -0.00838 0.16882 0.09857 64 2PY -0.11405 0.03493 0.02305 -0.05811 0.01234 65 2PZ 0.10840 -0.02128 0.04561 0.06518 0.03691 66 3S 1.48336 0.33225 2.70817 0.98944 -0.66814 67 3PX -0.11781 -0.16369 0.46566 -1.02566 -0.59370 68 3PY -0.16902 -0.16080 0.59086 0.20475 0.24931 69 3PZ -0.36315 -0.10200 -0.21305 -0.30521 0.04419 70 4XX 0.00002 -0.04127 0.01413 -0.02087 -0.09378 71 4YY -0.04108 -0.05762 0.02078 -0.03248 -0.01757 72 4ZZ -0.02406 0.10944 -0.06444 0.05082 0.11876 73 4XY 0.02644 0.12160 0.06065 0.04399 0.34910 74 4XZ 0.03820 0.19256 0.06555 0.14583 0.25473 75 4YZ -0.08956 -0.00375 0.12744 -0.10788 -0.08595 76 6 C 1S 0.02463 0.06371 -0.00149 -0.00180 -0.04104 77 2S 0.25371 0.69598 -0.14976 -0.22893 -0.45475 78 2PX 0.01905 0.03973 -0.00382 -0.03424 -0.06268 79 2PY -0.04124 0.00777 -0.03969 -0.05624 0.06718 80 2PZ 0.00824 -0.05241 -0.03090 -0.01264 -0.00163 81 3S -0.88658 -2.81051 -0.54838 -0.38225 1.76659 82 3PX -0.40302 0.81424 -0.31634 0.00302 0.29041 83 3PY 0.32180 -0.01044 -0.35072 -0.41023 -0.60083 84 3PZ -0.24047 0.61545 -0.61928 -0.08487 -0.06877 85 4XX 0.06027 -0.00953 -0.10402 0.22642 0.08614 86 4YY 0.03793 0.02304 -0.00953 -0.04342 -0.07225 87 4ZZ -0.07694 0.04000 0.10191 -0.19527 -0.03807 88 4XY 0.02785 -0.15270 -0.16108 -0.04292 -0.14694 89 4XZ 0.04535 -0.13985 -0.15957 0.04782 -0.13652 90 4YZ -0.00104 0.03062 -0.18503 0.27022 0.09675 91 7 H 1S -0.06382 0.14065 0.14911 0.25684 0.18381 92 2S -0.26677 0.05923 0.32986 0.47787 0.40268 93 8 H 1S -0.06382 0.14066 -0.14911 -0.25684 0.18381 94 2S -0.26677 0.05923 -0.32985 -0.47787 0.40268 95 9 H 1S 0.16966 0.31324 0.03022 0.03955 -0.29785 96 2S 0.20289 0.18864 0.08447 0.09459 -0.36700 97 10 H 1S -0.18409 -0.08177 0.31448 0.00475 0.17546 98 2S -0.03802 0.00522 0.24053 -0.32543 0.32397 99 11 H 1S -0.18409 -0.08177 -0.31448 -0.00475 0.17546 100 2S -0.03802 0.00521 -0.24053 0.32542 0.32397 101 12 H 1S 0.16966 0.31324 -0.03023 -0.03954 -0.29785 102 2S 0.20289 0.18864 -0.08447 -0.09458 -0.36700 103 13 C 1S -0.02898 0.03341 0.00000 0.00000 -0.01570 104 2S -0.18926 0.30294 0.00000 0.00001 -0.11491 105 2PX 0.04587 0.00906 0.00000 0.00000 -0.00573 106 2PY 0.00000 0.00000 -0.00183 -0.10632 0.00000 107 2PZ 0.05490 0.13299 0.00000 0.00000 -0.02849 108 3S 1.03033 -1.62880 -0.00001 -0.00003 0.53415 109 3PX 0.21142 -0.39405 0.00000 0.00000 0.17277 110 3PY 0.00000 0.00000 -0.01626 -0.23002 0.00000 111 3PZ -0.32803 -0.30493 0.00000 0.00000 0.24486 112 4XX -0.09602 0.01854 0.00000 0.00000 -0.02943 113 4YY -0.02135 -0.06833 0.00000 0.00000 -0.00996 114 4ZZ 0.08229 0.02556 0.00000 0.00000 0.03817 115 4XY 0.00000 0.00000 -0.08570 0.00657 0.00000 116 4XZ -0.17770 -0.08189 0.00000 0.00000 0.00637 117 4YZ 0.00000 0.00000 -0.09820 0.05157 0.00000 118 14 C 1S 0.02082 -0.06963 0.03406 0.00446 0.03857 119 2S 0.36750 -0.82424 0.34078 -0.00373 0.65770 120 2PX -0.05893 0.03009 0.03592 -0.02810 0.08043 121 2PY 0.06485 -0.04447 -0.05939 -0.01710 0.08693 122 2PZ 0.19221 0.03000 -0.07304 0.11918 0.10695 123 3S -0.92660 3.39540 -0.86422 0.52080 -1.51173 124 3PX 0.57357 0.07283 -1.06403 -0.11885 0.00825 125 3PY 0.03044 -0.97122 -0.26064 0.26450 0.24987 126 3PZ -0.73440 0.37222 0.92025 -0.50908 -0.23929 127 4XX 0.13730 0.07076 0.07268 0.03246 0.00327 128 4YY 0.06389 -0.05965 -0.04481 0.00320 0.04990 129 4ZZ -0.20038 -0.05343 0.03336 -0.01655 -0.03287 130 4XY -0.10128 -0.00774 0.15224 -0.04433 -0.04879 131 4XZ 0.04972 -0.04674 -0.00293 0.02550 -0.00365 132 4YZ 0.17311 -0.02544 0.14537 -0.02154 -0.04016 133 15 C 1S 0.02082 -0.06963 -0.03406 -0.00446 0.03857 134 2S 0.36750 -0.82424 -0.34077 0.00371 0.65770 135 2PX -0.05893 0.03009 -0.03591 0.02810 0.08043 136 2PY -0.06485 0.04447 -0.05939 -0.01710 -0.08693 137 2PZ 0.19221 0.03000 0.07304 -0.11918 0.10695 138 3S -0.92660 3.39539 0.86419 -0.52074 -1.51173 139 3PX 0.57356 0.07282 1.06403 0.11886 0.00823 140 3PY -0.03044 0.97121 -0.26063 0.26452 -0.24986 141 3PZ -0.73439 0.37221 -0.92026 0.50909 -0.23926 142 4XX 0.13730 0.07076 -0.07268 -0.03246 0.00327 143 4YY 0.06389 -0.05965 0.04481 -0.00320 0.04990 144 4ZZ -0.20038 -0.05343 -0.03336 0.01655 -0.03287 145 4XY 0.10128 0.00774 0.15224 -0.04433 0.04879 146 4XZ 0.04973 -0.04674 0.00294 -0.02550 -0.00365 147 4YZ -0.17311 0.02544 0.14537 -0.02154 0.04015 148 16 H 1S -0.15091 0.23721 0.00000 0.00000 -0.12958 149 2S 0.06822 0.37873 0.00000 0.00000 -0.24139 150 17 H 1S 0.01456 -0.33289 0.19170 -0.09936 0.19515 151 2S -0.21557 -0.34818 0.33171 -0.22333 0.12257 152 18 H 1S 0.01456 -0.33289 -0.19170 0.09935 0.19515 153 2S -0.21557 -0.34818 -0.33171 0.22332 0.12258 154 19 H 1S 0.00775 0.09725 0.00000 0.00000 0.00851 155 2S -0.08987 -0.00309 0.00000 0.00000 0.03403 156 20 H 1S -0.16261 -0.03249 0.12487 0.25859 -0.04858 157 2S -0.27085 -0.05539 0.00860 0.30268 -0.12054 158 21 H 1S -0.16261 -0.03248 -0.12487 -0.25859 -0.04858 159 2S -0.27085 -0.05538 -0.00860 -0.30268 -0.12055 160 22 O 1S -0.01488 0.01750 0.02798 0.01602 -0.01709 161 2S -0.12413 0.20423 0.51500 0.41997 -0.17263 162 2PX -0.05345 0.08223 0.09618 0.07751 -0.02674 163 2PY 0.06399 -0.08190 0.06640 0.10079 0.01920 164 2PZ 0.05827 -0.15338 -0.01342 0.06770 0.08576 165 3S 0.57286 -0.82452 -1.47522 -0.87428 0.67202 166 3PX 0.52602 -0.73341 -0.50072 -0.06615 0.31412 167 3PY -0.17945 0.30937 -0.18564 -0.33938 -0.02460 168 3PZ -0.17691 0.64762 0.08298 -0.07715 -0.28208 169 4XX -0.24638 0.03492 0.15775 0.03537 -0.08368 170 4YY 0.09699 0.17055 0.13112 0.19562 -0.06486 171 4ZZ 0.01069 -0.04090 0.06992 0.03987 -0.01214 172 4XY 0.00890 0.03834 0.11145 0.05149 -0.01221 173 4XZ -0.16688 -0.10269 -0.13999 -0.17387 0.01752 174 4YZ -0.16578 -0.03826 0.17204 -0.01142 -0.04722 175 23 O 1S -0.01488 0.01750 -0.02798 -0.01602 -0.01709 176 2S -0.12413 0.20423 -0.51501 -0.41998 -0.17263 177 2PX -0.05345 0.08223 -0.09618 -0.07750 -0.02674 178 2PY -0.06399 0.08190 0.06640 0.10079 -0.01920 179 2PZ 0.05827 -0.15338 0.01342 -0.06770 0.08576 180 3S 0.57286 -0.82453 1.47525 0.87429 0.67200 181 3PX 0.52602 -0.73341 0.50073 0.06613 0.31411 182 3PY 0.17945 -0.30937 -0.18564 -0.33939 0.02460 183 3PZ -0.17690 0.64762 -0.08298 0.07716 -0.28207 184 4XX -0.24638 0.03492 -0.15775 -0.03537 -0.08367 185 4YY 0.09699 0.17055 -0.13112 -0.19563 -0.06486 186 4ZZ 0.01069 -0.04089 -0.06992 -0.03987 -0.01214 187 4XY -0.00890 -0.03834 0.11145 0.05149 0.01221 188 4XZ -0.16688 -0.10270 0.13999 0.17387 0.01752 189 4YZ 0.16578 0.03826 0.17204 -0.01141 0.04722 126 127 128 129 130 V V V V V Eigenvalues -- 1.67129 1.69921 1.71233 1.74336 1.76611 1 1 C 1S -0.00258 0.00021 0.00300 0.00004 -0.00163 2 2S -0.14285 0.02533 0.18631 0.01358 -0.20652 3 2PX 0.12292 -0.04864 -0.07520 -0.04242 0.01662 4 2PY 0.07941 -0.03825 -0.06458 -0.06458 -0.00581 5 2PZ -0.02159 -0.03774 0.09829 0.01537 -0.03426 6 3S 0.24087 -0.11233 -0.20909 -0.51487 0.08256 7 3PX 0.08714 -0.00981 -0.03011 0.36629 -0.40087 8 3PY -0.32706 0.20432 0.19090 -0.43437 0.38696 9 3PZ -0.09803 0.16153 -0.13248 -0.09879 0.23691 10 4XX 0.14424 -0.29554 0.08218 -0.05833 -0.02429 11 4YY -0.06794 0.01909 0.06280 -0.04224 -0.04982 12 4ZZ -0.04554 0.27132 -0.15458 0.08804 0.08387 13 4XY -0.11427 -0.00495 -0.02219 -0.03912 0.16990 14 4XZ -0.09998 -0.15550 0.30364 -0.03220 -0.02192 15 4YZ -0.05347 -0.00590 0.00893 0.05203 -0.00261 16 2 C 1S -0.00258 0.00021 0.00300 -0.00004 -0.00163 17 2S -0.14284 0.02533 0.18632 -0.01357 -0.20652 18 2PX 0.12292 -0.04864 -0.07520 0.04242 0.01662 19 2PY -0.07940 0.03826 0.06458 -0.06458 0.00581 20 2PZ -0.02159 -0.03774 0.09829 -0.01537 -0.03426 21 3S 0.24083 -0.11234 -0.20912 0.51488 0.08256 22 3PX 0.08717 -0.00980 -0.03008 -0.36628 -0.40086 23 3PY 0.32709 -0.20431 -0.19087 -0.43436 -0.38696 24 3PZ -0.09804 0.16152 -0.13249 0.09878 0.23690 25 4XX 0.14424 -0.29553 0.08218 0.05833 -0.02429 26 4YY -0.06794 0.01909 0.06280 0.04224 -0.04982 27 4ZZ -0.04554 0.27132 -0.15458 -0.08805 0.08386 28 4XY 0.11427 0.00495 0.02219 -0.03911 -0.16990 29 4XZ -0.09998 -0.15550 0.30364 0.03220 -0.02192 30 4YZ 0.05347 0.00590 -0.00893 0.05204 0.00261 31 3 C 1S -0.00825 -0.01203 -0.01333 -0.00957 -0.02225 32 2S 0.03725 -0.11213 -0.12191 -0.08859 -0.07797 33 2PX -0.12332 -0.04267 0.06694 -0.00309 -0.05294 34 2PY 0.04239 -0.06126 -0.08033 -0.01873 -0.15422 35 2PZ -0.04466 -0.13124 -0.10701 0.06504 0.18171 36 3S 0.15533 0.51218 0.61628 0.21989 0.62472 37 3PX 0.11360 -0.16608 -0.18787 0.05030 -0.07781 38 3PY -0.46717 0.39834 0.44725 0.33205 0.96093 39 3PZ -0.04155 -0.05394 0.32774 0.49463 -0.05268 40 4XX -0.15857 0.00501 -0.11668 0.10074 0.12907 41 4YY 0.09016 -0.04600 -0.05698 0.01551 -0.05573 42 4ZZ 0.06109 0.03539 0.17333 -0.11648 -0.10548 43 4XY -0.17762 -0.10306 0.07710 0.09473 -0.02924 44 4XZ -0.04510 0.02962 0.03231 -0.19242 0.00852 45 4YZ 0.07839 -0.28594 -0.10892 -0.13630 0.11999 46 4 C 1S 0.00379 0.01303 0.00706 0.05489 0.02625 47 2S -0.08041 0.30679 -0.09002 0.64988 0.36177 48 2PX 0.00007 0.01971 -0.05477 -0.05434 -0.01060 49 2PY -0.00531 -0.16761 -0.04583 0.05857 0.11548 50 2PZ 0.03457 -0.05589 0.19575 -0.04870 -0.13394 51 3S 0.02359 -0.34831 -0.31428 -2.31805 -0.75776 52 3PX -0.12363 0.03006 0.21018 0.55455 0.10871 53 3PY 0.07975 0.12862 -0.22467 0.30858 -0.40103 54 3PZ -0.01430 0.08884 -0.15685 0.30613 0.22761 55 4XX 0.01864 -0.03252 -0.09763 -0.01739 -0.14468 56 4YY 0.05119 -0.10592 -0.16837 -0.02963 0.26046 57 4ZZ -0.06287 0.12226 0.28352 0.07868 -0.10034 58 4XY -0.15447 0.06346 0.05951 -0.05655 0.04569 59 4XZ 0.12681 -0.04658 -0.07126 0.02131 -0.04603 60 4YZ -0.13728 -0.20252 0.18189 0.11564 0.33033 61 5 C 1S 0.00379 0.01303 0.00706 -0.05489 0.02625 62 2S -0.08041 0.30679 -0.09001 -0.64990 0.36175 63 2PX 0.00007 0.01971 -0.05477 0.05434 -0.01059 64 2PY 0.00531 0.16761 0.04583 0.05858 -0.11548 65 2PZ 0.03457 -0.05589 0.19575 0.04871 -0.13394 66 3S 0.02360 -0.34829 -0.31432 2.31808 -0.75771 67 3PX -0.12364 0.03005 0.21019 -0.55455 0.10871 68 3PY -0.07975 -0.12862 0.22466 0.30857 0.40104 69 3PZ -0.01430 0.08883 -0.15684 -0.30614 0.22761 70 4XX 0.01864 -0.03252 -0.09763 0.01739 -0.14468 71 4YY 0.05119 -0.10593 -0.16837 0.02961 0.26046 72 4ZZ -0.06287 0.12226 0.28352 -0.07867 -0.10034 73 4XY 0.15447 -0.06346 -0.05951 -0.05655 -0.04569 74 4XZ 0.12682 -0.04658 -0.07126 -0.02131 -0.04603 75 4YZ 0.13728 0.20251 -0.18190 0.11565 -0.33033 76 6 C 1S -0.00825 -0.01203 -0.01333 0.00957 -0.02225 77 2S 0.03725 -0.11213 -0.12192 0.08860 -0.07797 78 2PX -0.12332 -0.04267 0.06694 0.00308 -0.05294 79 2PY -0.04239 0.06126 0.08034 -0.01873 0.15421 80 2PZ -0.04465 -0.13124 -0.10701 -0.06504 0.18172 81 3S 0.15532 0.51217 0.61627 -0.21992 0.62469 82 3PX 0.11360 -0.16608 -0.18787 -0.05029 -0.07782 83 3PY 0.46716 -0.39834 -0.44727 0.33208 -0.96093 84 3PZ -0.04155 -0.05394 0.32775 -0.49462 -0.05270 85 4XX -0.15857 0.00501 -0.11668 -0.10075 0.12907 86 4YY 0.09016 -0.04601 -0.05698 -0.01550 -0.05573 87 4ZZ 0.06109 0.03540 0.17333 0.11649 -0.10548 88 4XY 0.17762 0.10306 -0.07710 0.09473 0.02924 89 4XZ -0.04510 0.02962 0.03231 0.19242 0.00853 90 4YZ -0.07839 0.28594 0.10892 -0.13630 -0.11999 91 7 H 1S -0.22194 0.08246 0.09572 -0.10541 0.24560 92 2S -0.13439 0.08372 0.06494 -0.18185 0.19117 93 8 H 1S -0.22195 0.08245 0.09571 0.10541 0.24560 94 2S -0.13440 0.08371 0.06493 0.18184 0.19117 95 9 H 1S 0.04234 -0.11330 -0.11642 -0.13062 -0.21824 96 2S 0.16570 -0.19333 -0.22127 -0.13720 -0.44773 97 10 H 1S 0.06179 0.07467 -0.01858 0.05738 0.06145 98 2S 0.01021 0.00784 0.01436 -0.02998 0.03933 99 11 H 1S 0.06179 0.07467 -0.01858 -0.05738 0.06144 100 2S 0.01021 0.00784 0.01436 0.02998 0.03933 101 12 H 1S 0.04234 -0.11330 -0.11642 0.13063 -0.21824 102 2S 0.16570 -0.19333 -0.22128 0.13721 -0.44773 103 13 C 1S -0.03257 -0.00034 -0.01603 0.00000 -0.02697 104 2S -0.44427 -0.11558 -0.17715 0.00001 -0.49527 105 2PX 0.05817 -0.03842 0.08619 0.00000 -0.00983 106 2PY 0.00000 0.00000 0.00000 -0.13606 0.00000 107 2PZ -0.03694 -0.02642 -0.08841 0.00000 -0.08012 108 3S 2.19486 0.51618 1.29780 -0.00003 2.14867 109 3PX 0.26607 0.07361 0.01317 -0.00001 0.27217 110 3PY 0.00000 0.00000 0.00000 -0.44775 -0.00001 111 3PZ -0.52940 -0.24758 -0.18285 0.00001 -0.48333 112 4XX 0.01939 0.02693 -0.10737 0.00000 0.06059 113 4YY 0.07311 0.05192 0.22712 0.00000 0.13843 114 4ZZ -0.09990 -0.06057 -0.12582 0.00000 -0.15362 115 4XY 0.00000 0.00000 0.00000 0.07006 0.00000 116 4XZ -0.12514 -0.02124 0.10800 0.00000 -0.04500 117 4YZ 0.00000 0.00000 0.00000 0.23114 0.00000 118 14 C 1S 0.00528 0.00114 0.00756 0.04809 0.00318 119 2S 0.06400 -0.24196 0.05848 0.47022 -0.16581 120 2PX 0.08484 -0.06119 0.07165 0.02772 -0.02225 121 2PY -0.11583 -0.19511 -0.07907 -0.08859 -0.09280 122 2PZ 0.09394 -0.05847 -0.00060 0.00112 -0.09675 123 3S 0.04762 -0.16864 -0.36234 -2.23043 0.06786 124 3PX -0.50452 0.06164 0.01463 -0.08705 -0.16373 125 3PY 0.02680 0.55519 0.37309 -0.36797 0.41341 126 3PZ -0.21177 0.09343 -0.06643 0.02574 0.38808 127 4XX -0.09921 -0.02083 -0.04935 0.13457 0.04836 128 4YY 0.20062 0.07567 0.09304 -0.01868 -0.03593 129 4ZZ -0.10180 -0.02802 -0.05877 -0.09296 0.00038 130 4XY -0.05212 0.20987 -0.20457 -0.22648 0.07723 131 4XZ -0.21498 -0.00531 -0.03287 0.01622 0.08049 132 4YZ 0.03422 0.24361 0.17460 0.19134 0.10032 133 15 C 1S 0.00528 0.00114 0.00756 -0.04809 0.00318 134 2S 0.06400 -0.24196 0.05849 -0.47022 -0.16583 135 2PX 0.08484 -0.06119 0.07165 -0.02771 -0.02225 136 2PY 0.11583 0.19511 0.07907 -0.08859 0.09280 137 2PZ 0.09394 -0.05847 -0.00060 -0.00112 -0.09674 138 3S 0.04761 -0.16863 -0.36239 2.23044 0.06794 139 3PX -0.50451 0.06165 0.01464 0.08705 -0.16375 140 3PY -0.02680 -0.55519 -0.37308 -0.36796 -0.41342 141 3PZ -0.21177 0.09342 -0.06643 -0.02575 0.38806 142 4XX -0.09921 -0.02083 -0.04935 -0.13457 0.04836 143 4YY 0.20062 0.07567 0.09304 0.01868 -0.03592 144 4ZZ -0.10180 -0.02802 -0.05878 0.09296 0.00038 145 4XY 0.05212 -0.20987 0.20457 -0.22647 -0.07724 146 4XZ -0.21498 -0.00531 -0.03287 -0.01623 0.08048 147 4YZ -0.03422 -0.24361 -0.17460 0.19134 -0.10031 148 16 H 1S -0.06459 0.03973 0.00447 0.00000 0.01623 149 2S -0.12992 0.06257 -0.16022 0.00000 -0.21013 150 17 H 1S -0.00650 -0.02768 0.01459 0.21187 0.05301 151 2S -0.13103 0.12169 0.06324 0.17211 0.18014 152 18 H 1S -0.00650 -0.02768 0.01459 -0.21188 0.05300 153 2S -0.13103 0.12169 0.06324 -0.17212 0.18013 154 19 H 1S -0.18031 -0.09002 -0.09763 0.00000 -0.25701 155 2S -0.27370 -0.04077 -0.20141 0.00000 -0.20528 156 20 H 1S -0.04442 0.12053 0.02836 0.27048 0.08788 157 2S -0.01657 -0.02375 0.21447 0.35507 0.16228 158 21 H 1S -0.04443 0.12052 0.02837 -0.27049 0.08787 159 2S -0.01657 -0.02375 0.21447 -0.35507 0.16228 160 22 O 1S 0.03839 0.00958 0.00845 0.00470 0.03451 161 2S 0.54840 0.07434 0.24623 -0.07816 0.50337 162 2PX -0.04157 -0.03040 0.02674 -0.06272 -0.00842 163 2PY 0.07915 0.02509 0.06950 -0.08927 0.04026 164 2PZ -0.05511 0.01560 0.00619 0.09187 -0.01269 165 3S -1.84978 -0.28986 -0.60415 0.16008 -1.70167 166 3PX 0.14622 0.12875 0.26923 0.46512 0.10927 167 3PY -0.61593 -0.24205 -0.37532 0.00209 -0.58550 168 3PZ 0.05440 -0.06793 -0.20973 -0.31374 -0.10748 169 4XX 0.25015 -0.03026 0.05047 -0.15995 0.09592 170 4YY 0.23778 0.01294 0.02162 0.28758 0.18183 171 4ZZ -0.10078 0.08562 0.07443 -0.13254 0.06091 172 4XY 0.01735 0.00038 -0.04502 0.08908 0.04208 173 4XZ -0.06103 -0.08188 -0.06216 0.07785 -0.15955 174 4YZ 0.12523 0.05424 0.10391 -0.15929 0.08395 175 23 O 1S 0.03839 0.00958 0.00845 -0.00470 0.03451 176 2S 0.54839 0.07433 0.24623 0.07815 0.50338 177 2PX -0.04158 -0.03040 0.02674 0.06272 -0.00842 178 2PY -0.07915 -0.02508 -0.06950 -0.08927 -0.04026 179 2PZ -0.05511 0.01560 0.00619 -0.09187 -0.01270 180 3S -1.84976 -0.28985 -0.60413 -0.16004 -1.70169 181 3PX 0.14623 0.12875 0.26924 -0.46512 0.10926 182 3PY 0.61592 0.24205 0.37532 0.00208 0.58551 183 3PZ 0.05440 -0.06793 -0.20973 0.31375 -0.10746 184 4XX 0.25015 -0.03026 0.05047 0.15995 0.09593 185 4YY 0.23778 0.01294 0.02162 -0.28759 0.18182 186 4ZZ -0.10078 0.08562 0.07443 0.13254 0.06091 187 4XY -0.01735 -0.00038 0.04502 0.08909 -0.04207 188 4XZ -0.06102 -0.08188 -0.06216 -0.07785 -0.15955 189 4YZ -0.12523 -0.05424 -0.10390 -0.15929 -0.08396 131 132 133 134 135 V V V V V Eigenvalues -- 1.77159 1.78107 1.83570 1.83735 1.87134 1 1 C 1S 0.00424 -0.00759 0.00546 -0.04938 -0.00914 2 2S 0.26239 -0.28189 0.16762 -0.47955 -0.01220 3 2PX -0.05950 0.05822 -0.03069 0.02671 -0.02369 4 2PY -0.02805 -0.04716 -0.03878 0.14408 -0.03808 5 2PZ -0.02632 -0.03440 0.01282 0.01728 0.06250 6 3S -0.23401 0.51878 -0.12817 3.75943 -0.00473 7 3PX 0.45135 -0.08714 0.25170 -2.17839 0.06341 8 3PY -0.19154 0.33647 -0.03741 1.73879 0.05280 9 3PZ -0.09939 -0.04143 -0.13676 0.93132 -0.10067 10 4XX -0.23487 0.00843 -0.07667 -0.06214 -0.08457 11 4YY 0.06267 -0.03531 0.08629 0.08714 0.09007 12 4ZZ 0.17551 0.02448 -0.00750 0.02447 -0.06959 13 4XY -0.20346 -0.04638 -0.18578 -0.00856 -0.03867 14 4XZ -0.06942 0.00736 0.16667 0.29512 0.08288 15 4YZ 0.13158 0.04626 0.15000 0.00825 -0.09020 16 2 C 1S 0.00424 0.00759 0.00547 0.04938 -0.00914 17 2S 0.26239 0.28188 0.16775 0.47950 -0.01220 18 2PX -0.05950 -0.05822 -0.03070 -0.02670 -0.02369 19 2PY 0.02804 -0.04716 0.03882 0.14407 0.03808 20 2PZ -0.02632 0.03440 0.01282 -0.01729 0.06250 21 3S -0.23400 -0.51878 -0.12919 -3.75939 -0.00470 22 3PX 0.45134 0.08713 0.25229 2.17832 0.06340 23 3PY 0.19154 0.33646 0.03789 1.73879 -0.05281 24 3PZ -0.09939 0.04144 -0.13701 -0.93128 -0.10066 25 4XX -0.23487 -0.00843 -0.07666 0.06216 -0.08457 26 4YY 0.06268 0.03531 0.08627 -0.08717 0.09007 27 4ZZ 0.17551 -0.02448 -0.00751 -0.02447 -0.06958 28 4XY 0.20346 -0.04638 0.18578 -0.00861 0.03867 29 4XZ -0.06941 -0.00736 0.16659 -0.29517 0.08288 30 4YZ -0.13158 0.04626 -0.14999 0.00828 0.09020 31 3 C 1S -0.00700 0.01889 -0.03013 -0.01356 -0.02108 32 2S -0.09670 0.01757 -0.04538 -0.17315 -0.26008 33 2PX 0.20989 0.17177 0.19867 0.07649 0.00320 34 2PY 0.03734 0.02207 -0.08570 0.12662 -0.00559 35 2PZ 0.00367 0.08229 -0.06067 -0.03810 -0.08504 36 3S 0.43549 -0.60952 0.66090 1.12787 0.96579 37 3PX -0.22892 -0.47287 -0.31259 0.19544 -0.26521 38 3PY -0.42466 0.24137 0.00899 -1.07073 -0.14116 39 3PZ -0.01545 -0.09588 0.14286 -0.59374 0.04622 40 4XX -0.03098 0.18154 -0.01729 0.07480 -0.10645 41 4YY 0.03052 0.01765 0.05568 0.10795 0.00721 42 4ZZ 0.02239 -0.17381 -0.05857 -0.19437 0.10605 43 4XY 0.13227 0.24856 0.10670 -0.28214 0.06771 44 4XZ 0.19903 -0.06230 0.14273 -0.04830 -0.03513 45 4YZ 0.05957 0.05972 -0.04419 0.16036 0.02577 46 4 C 1S 0.00536 -0.02527 0.00814 -0.08449 0.00081 47 2S 0.06210 -0.03190 0.00332 -0.76845 -0.02949 48 2PX -0.00967 -0.05236 -0.05579 -0.02328 -0.02714 49 2PY 0.01436 0.01057 0.01393 -0.02328 -0.05930 50 2PZ -0.02888 -0.09577 -0.00399 0.02291 0.10234 51 3S -0.24741 0.63865 -0.23756 2.65209 -0.19652 52 3PX 0.11442 0.81027 0.23032 0.29127 0.04569 53 3PY -0.00274 -0.13776 -0.07832 -0.47457 -0.03031 54 3PZ 0.11704 0.05541 0.13254 -0.17812 -0.01934 55 4XX -0.01958 0.04086 -0.03199 0.12495 -0.00973 56 4YY 0.09853 0.01928 0.10463 0.05189 -0.12194 57 4ZZ -0.09730 -0.08475 -0.07111 -0.22059 0.13781 58 4XY -0.02198 -0.05984 0.01260 -0.00715 0.03106 59 4XZ 0.09229 0.01502 0.00493 0.00371 -0.11683 60 4YZ -0.09689 0.02363 -0.01791 -0.03902 0.04096 61 5 C 1S 0.00536 0.02527 0.00816 0.08449 0.00081 62 2S 0.06209 0.03191 0.00352 0.76845 -0.02949 63 2PX -0.00967 0.05236 -0.05578 0.02330 -0.02714 64 2PY -0.01436 0.01057 -0.01394 -0.02327 0.05930 65 2PZ -0.02887 0.09576 -0.00399 -0.02291 0.10235 66 3S -0.24737 -0.63866 -0.23827 -2.65202 -0.19652 67 3PX 0.11441 -0.81027 0.23023 -0.29133 0.04569 68 3PY 0.00274 -0.13776 0.07819 -0.47460 0.03031 69 3PZ 0.11703 -0.05541 0.13258 0.17808 -0.01934 70 4XX -0.01958 -0.04086 -0.03202 -0.12494 -0.00973 71 4YY 0.09853 -0.01927 0.10461 -0.05193 -0.12194 72 4ZZ -0.09730 0.08475 -0.07105 0.22061 0.13782 73 4XY 0.02198 -0.05984 -0.01260 -0.00715 -0.03106 74 4XZ 0.09229 -0.01502 0.00492 -0.00371 -0.11683 75 4YZ 0.09690 0.02362 0.01790 -0.03903 -0.04096 76 6 C 1S -0.00700 -0.01889 -0.03013 0.01357 -0.02108 77 2S -0.09670 -0.01757 -0.04533 0.17316 -0.26008 78 2PX 0.20989 -0.17177 0.19864 -0.07654 0.00320 79 2PY -0.03735 0.02207 0.08574 0.12660 0.00559 80 2PZ 0.00367 -0.08229 -0.06066 0.03811 -0.08504 81 3S 0.43550 0.60953 0.66060 -1.12805 0.96581 82 3PX -0.22892 0.47288 -0.31264 -0.19535 -0.26521 83 3PY 0.42467 0.24134 -0.00928 -1.07073 0.14117 84 3PZ -0.01545 0.09587 0.14302 0.59370 0.04623 85 4XX -0.03098 -0.18154 -0.01731 -0.07480 -0.10645 86 4YY 0.03052 -0.01765 0.05565 -0.10797 0.00721 87 4ZZ 0.02239 0.17381 -0.05852 0.19439 0.10605 88 4XY -0.13227 0.24856 -0.10677 -0.28211 -0.06771 89 4XZ 0.19903 0.06230 0.14274 0.04826 -0.03514 90 4YZ -0.05957 0.05971 0.04423 0.16035 -0.02577 91 7 H 1S -0.22506 -0.04145 -0.12867 0.41367 0.04653 92 2S -0.11031 0.02227 -0.06130 0.74380 -0.06039 93 8 H 1S -0.22506 0.04146 -0.12879 -0.41364 0.04653 94 2S -0.11031 -0.02226 -0.06150 -0.74378 -0.06038 95 9 H 1S 0.02999 -0.02060 -0.11622 0.04341 -0.07598 96 2S 0.13172 -0.05133 -0.04266 0.34419 -0.08351 97 10 H 1S 0.01491 -0.22697 0.01212 -0.30389 0.02647 98 2S -0.03448 -0.22746 -0.10358 -0.24671 0.02756 99 11 H 1S 0.01491 0.22697 0.01220 0.30389 0.02647 100 2S -0.03448 0.22746 -0.10351 0.24673 0.02755 101 12 H 1S 0.02999 0.02059 -0.11623 -0.04338 -0.07598 102 2S 0.13173 0.05132 -0.04275 -0.34417 -0.08351 103 13 C 1S -0.03466 0.00000 -0.02563 0.00000 -0.03822 104 2S -0.28466 0.00000 -0.42635 0.00006 -0.38953 105 2PX 0.11330 0.00000 -0.13497 0.00002 -0.04627 106 2PY 0.00000 -0.03623 0.00000 -0.02507 0.00000 107 2PZ -0.10470 0.00000 0.04090 0.00000 -0.02772 108 3S 1.89858 0.00001 1.02556 -0.00015 1.44828 109 3PX 0.01055 0.00000 0.82721 -0.00011 0.56677 110 3PY 0.00000 -0.03619 -0.00001 -0.06252 0.00000 111 3PZ -0.36175 0.00000 0.10450 -0.00001 -0.21583 112 4XX -0.06671 0.00000 0.21190 -0.00003 0.20546 113 4YY 0.21341 0.00000 -0.29267 0.00004 -0.15384 114 4ZZ -0.13633 0.00000 0.10140 -0.00001 -0.01594 115 4XY 0.00000 0.04317 -0.00001 -0.05686 0.00000 116 4XZ 0.10735 0.00000 -0.21973 0.00003 -0.20526 117 4YZ 0.00000 0.07478 0.00000 -0.04211 0.00000 118 14 C 1S -0.00523 -0.03754 0.02301 0.02828 0.00417 119 2S -0.13658 -0.24173 -0.00136 0.32117 0.46329 120 2PX -0.13181 0.12126 -0.22107 0.05395 0.03471 121 2PY 0.13667 0.02734 -0.10105 -0.03427 0.23733 122 2PZ -0.05501 0.06417 0.05741 -0.08285 0.04767 123 3S -0.13231 1.67125 -0.15006 -0.69113 -0.55540 124 3PX 0.25785 -1.32079 0.15790 -0.42631 -0.37843 125 3PY -0.02834 0.19981 0.06098 -0.42443 -0.31984 126 3PZ -0.12984 -0.42727 -0.12613 0.87789 -0.29952 127 4XX 0.16335 -0.04743 -0.14299 0.02896 0.22390 128 4YY -0.26541 0.03947 0.29789 -0.02197 -0.29786 129 4ZZ 0.08340 -0.00882 -0.12014 0.02573 -0.00372 130 4XY -0.26321 -0.03222 0.12683 -0.11323 0.29653 131 4XZ -0.01265 -0.34055 0.21972 0.03307 -0.11812 132 4YZ -0.02184 -0.08739 -0.12552 0.07490 -0.11805 133 15 C 1S -0.00523 0.03754 0.02300 -0.02828 0.00417 134 2S -0.13659 0.24173 -0.00145 -0.32117 0.46329 135 2PX -0.13181 -0.12126 -0.22108 -0.05389 0.03471 136 2PY -0.13667 0.02735 0.10104 -0.03430 -0.23733 137 2PZ -0.05501 -0.06417 0.05743 0.08284 0.04767 138 3S -0.13230 -1.67125 -0.14987 0.69116 -0.55540 139 3PX 0.25786 1.32078 0.15803 0.42627 -0.37842 140 3PY 0.02833 0.19979 -0.06109 -0.42441 0.31983 141 3PZ -0.12983 0.42728 -0.12637 -0.87786 -0.29951 142 4XX 0.16335 0.04743 -0.14300 -0.02892 0.22390 143 4YY -0.26541 -0.03947 0.29789 0.02188 -0.29786 144 4ZZ 0.08340 0.00882 -0.12015 -0.02570 -0.00372 145 4XY 0.26321 -0.03222 -0.12687 -0.11320 -0.29653 146 4XZ -0.01265 0.34056 0.21971 -0.03313 -0.11812 147 4YZ 0.02184 -0.08740 0.12555 0.07486 0.11805 148 16 H 1S -0.04472 0.00000 -0.26243 0.00003 -0.14366 149 2S -0.11639 0.00000 -0.16544 0.00002 -0.11528 150 17 H 1S -0.03304 -0.23285 0.11349 0.16036 0.03799 151 2S -0.06729 -0.28892 -0.06839 0.37796 -0.08983 152 18 H 1S -0.03304 0.23285 0.11345 -0.16039 0.03799 153 2S -0.06729 0.28892 -0.06849 -0.37794 -0.08983 154 19 H 1S -0.21125 0.00000 -0.03307 0.00001 -0.15273 155 2S -0.29458 0.00000 0.22328 -0.00003 0.05285 156 20 H 1S 0.07956 0.07147 0.08348 -0.23795 -0.02160 157 2S 0.05645 0.17187 0.03124 -0.02259 0.01487 158 21 H 1S 0.07956 -0.07147 0.08355 0.23793 -0.02160 159 2S 0.05644 -0.17187 0.03125 0.02258 0.01488 160 22 O 1S 0.02034 0.03413 0.00430 0.01064 0.03580 161 2S 0.21572 0.34659 0.31500 0.09803 0.20853 162 2PX -0.10459 -0.09696 0.15872 0.02128 -0.14741 163 2PY 0.05069 0.00909 0.02317 -0.09385 -0.05900 164 2PZ 0.04282 -0.07833 0.00419 -0.02464 0.05808 165 3S -0.75431 -1.43293 -0.73044 -0.50298 -1.05505 166 3PX 0.45608 -0.20699 -0.32944 -0.15917 0.06287 167 3PY -0.40999 -0.20075 -0.13529 0.14917 -0.18544 168 3PZ -0.26731 0.39778 -0.07979 -0.00851 -0.02610 169 4XX 0.08824 0.32943 0.03078 -0.00876 0.20008 170 4YY 0.04792 0.11085 0.17617 0.13021 0.13980 171 4ZZ 0.02627 -0.17401 -0.03066 -0.02576 -0.14550 172 4XY 0.03452 0.10567 -0.01323 0.08428 0.16711 173 4XZ -0.01851 0.04356 0.04044 0.11304 -0.08607 174 4YZ 0.10797 0.21173 -0.08412 -0.02717 -0.03213 175 23 O 1S 0.02034 -0.03413 0.00429 -0.01064 0.03580 176 2S 0.21572 -0.34659 0.31498 -0.09812 0.20853 177 2PX -0.10459 0.09696 0.15872 -0.02132 -0.14741 178 2PY -0.05069 0.00909 -0.02319 -0.09384 0.05900 179 2PZ 0.04282 0.07832 0.00420 0.02464 0.05808 180 3S -0.75430 1.43290 -0.73029 0.50319 -1.05505 181 3PX 0.45607 0.20699 -0.32940 0.15926 0.06287 182 3PY 0.40999 -0.20073 0.13533 0.14913 0.18544 183 3PZ -0.26731 -0.39778 -0.07979 0.00853 -0.02610 184 4XX 0.08824 -0.32943 0.03078 0.00875 0.20008 185 4YY 0.04792 -0.11085 0.17613 -0.13026 0.13980 186 4ZZ 0.02627 0.17401 -0.03065 0.02577 -0.14550 187 4XY -0.03452 0.10567 0.01325 0.08428 -0.16711 188 4XZ -0.01851 -0.04356 0.04041 -0.11305 -0.08607 189 4YZ -0.10797 0.21173 0.08411 -0.02719 0.03212 136 137 138 139 140 V V V V V Eigenvalues -- 1.90599 1.92560 1.93271 1.99695 2.01070 1 1 C 1S -0.01592 -0.00572 0.00647 0.00606 0.00192 2 2S -0.27653 -0.15092 -0.09356 0.22614 0.03247 3 2PX 0.00312 0.06076 0.10921 -0.07685 -0.01951 4 2PY -0.03027 0.01506 0.04016 -0.10773 -0.05713 5 2PZ -0.02205 -0.05504 -0.03219 0.05413 0.01775 6 3S 1.35246 0.15590 -0.58422 -1.12836 0.07095 7 3PX -0.52472 -0.08841 0.04607 0.91743 0.08543 8 3PY 0.73251 -0.06749 -0.36004 -0.05278 0.11488 9 3PZ 0.40938 0.05214 -0.20965 -0.55790 -0.11789 10 4XX -0.02114 0.15761 0.16253 0.09451 0.09537 11 4YY -0.02063 -0.02616 0.00390 -0.00803 -0.00555 12 4ZZ 0.06599 -0.12727 -0.17010 -0.10506 -0.08282 13 4XY -0.11446 0.07546 0.01579 -0.12590 -0.06178 14 4XZ 0.10199 -0.05419 0.08489 0.04689 0.00707 15 4YZ -0.03278 0.08211 -0.09256 0.05946 0.02990 16 2 C 1S 0.01592 -0.00572 -0.00647 -0.00606 -0.00193 17 2S 0.27653 -0.15091 0.09356 -0.22615 -0.03246 18 2PX -0.00312 0.06076 -0.10921 0.07685 0.01951 19 2PY -0.03027 -0.01506 0.04016 -0.10773 -0.05712 20 2PZ 0.02205 -0.05504 0.03219 -0.05414 -0.01775 21 3S -1.35246 0.15590 0.58422 1.12836 -0.07094 22 3PX 0.52472 -0.08841 -0.04607 -0.91744 -0.08544 23 3PY 0.73251 0.06750 -0.36004 -0.05278 0.11487 24 3PZ -0.40938 0.05213 0.20965 0.55790 0.11789 25 4XX 0.02113 0.15761 -0.16253 -0.09451 -0.09537 26 4YY 0.02063 -0.02616 -0.00390 0.00803 0.00555 27 4ZZ -0.06599 -0.12728 0.17010 0.10506 0.08282 28 4XY -0.11446 -0.07546 0.01579 -0.12591 -0.06176 29 4XZ -0.10199 -0.05419 -0.08489 -0.04689 -0.00707 30 4YZ -0.03278 -0.08211 -0.09256 0.05946 0.02989 31 3 C 1S 0.00043 0.01675 0.01654 0.04983 0.00850 32 2S -0.06894 -0.29603 0.20414 0.79165 0.23994 33 2PX -0.04194 0.05288 -0.07972 -0.13351 -0.05305 34 2PY 0.05599 0.10285 -0.06507 -0.14461 -0.04987 35 2PZ -0.17167 0.07671 -0.16473 0.00897 0.02462 36 3S 0.35736 0.19144 -0.63445 -2.52430 -0.62708 37 3PX -0.02700 -0.09862 -0.03623 -0.01112 0.10525 38 3PY -0.43926 -0.28342 0.90946 0.20454 -0.32992 39 3PZ 0.50417 -0.03220 -0.13722 -0.09287 -0.23598 40 4XX -0.08745 0.23989 -0.19020 0.19217 0.10113 41 4YY 0.03028 -0.01296 0.05660 -0.36618 -0.25341 42 4ZZ 0.05790 -0.16322 0.15161 0.09124 0.09572 43 4XY 0.01769 -0.03249 -0.07730 0.00943 0.02978 44 4XZ -0.37106 0.05996 0.08650 -0.09483 0.02076 45 4YZ -0.16734 -0.05405 -0.14794 0.04903 0.02812 46 4 C 1S 0.00023 -0.01844 -0.01867 -0.02523 -0.00387 47 2S -0.33181 0.43945 -0.40366 -0.12723 -0.01400 48 2PX -0.08406 -0.02197 0.05524 0.01737 0.01152 49 2PY -0.00864 -0.21450 -0.04213 -0.08939 -0.03753 50 2PZ 0.13188 -0.05702 0.05389 -0.07637 0.00442 51 3S 0.30180 -0.20468 1.58312 1.08229 0.08927 52 3PX 0.93135 0.01749 -0.59746 -0.15456 -0.12402 53 3PY -0.23972 0.40454 -0.47094 0.32081 0.34919 54 3PZ -0.07866 0.24808 -0.51647 -0.17096 -0.05800 55 4XX -0.14142 0.37459 -0.17556 0.03728 0.06864 56 4YY -0.03699 -0.41593 0.00575 0.03270 -0.00319 57 4ZZ 0.20060 0.01343 0.18236 -0.10233 -0.08407 58 4XY -0.24291 -0.03342 0.03179 -0.14213 0.01726 59 4XZ 0.13621 -0.00861 -0.05915 0.12278 0.02376 60 4YZ 0.01922 -0.05285 -0.07633 -0.24280 -0.15311 61 5 C 1S -0.00023 -0.01844 0.01867 0.02523 0.00387 62 2S 0.33181 0.43944 0.40366 0.12723 0.01400 63 2PX 0.08406 -0.02197 -0.05523 -0.01737 -0.01152 64 2PY -0.00864 0.21450 -0.04212 -0.08939 -0.03753 65 2PZ -0.13188 -0.05702 -0.05389 0.07637 -0.00442 66 3S -0.30181 -0.20467 -1.58312 -1.08230 -0.08926 67 3PX -0.93135 0.01749 0.59746 0.15456 0.12403 68 3PY -0.23972 -0.40454 -0.47094 0.32080 0.34918 69 3PZ 0.07866 0.24807 0.51647 0.17096 0.05801 70 4XX 0.14142 0.37460 0.17556 -0.03727 -0.06864 71 4YY 0.03699 -0.41592 -0.00575 -0.03270 0.00319 72 4ZZ -0.20060 0.01343 -0.18236 0.10233 0.08406 73 4XY -0.24291 0.03342 0.03179 -0.14213 0.01725 74 4XZ -0.13621 -0.00861 0.05915 -0.12278 -0.02376 75 4YZ 0.01922 0.05285 -0.07633 -0.24280 -0.15312 76 6 C 1S -0.00043 0.01675 -0.01654 -0.04983 -0.00850 77 2S 0.06894 -0.29603 -0.20414 -0.79166 -0.23992 78 2PX 0.04194 0.05288 0.07972 0.13351 0.05306 79 2PY 0.05599 -0.10285 -0.06507 -0.14462 -0.04986 80 2PZ 0.17167 0.07671 0.16473 -0.00898 -0.02462 81 3S -0.35734 0.19143 0.63445 2.52431 0.62706 82 3PX 0.02699 -0.09862 0.03623 0.01112 -0.10525 83 3PY -0.43925 0.28342 0.90946 0.20455 -0.32995 84 3PZ -0.50417 -0.03221 0.13722 0.09287 0.23597 85 4XX 0.08745 0.23990 0.19020 -0.19216 -0.10113 86 4YY -0.03028 -0.01296 -0.05659 0.36618 0.25342 87 4ZZ -0.05790 -0.16322 -0.15161 -0.09123 -0.09573 88 4XY 0.01768 0.03249 -0.07730 0.00943 0.02978 89 4XZ 0.37106 0.05996 -0.08650 0.09483 -0.02076 90 4YZ -0.16733 0.05405 -0.14794 0.04903 0.02813 91 7 H 1S 0.07355 -0.05036 -0.01524 -0.15868 -0.07338 92 2S 0.22092 0.02555 -0.06256 -0.19888 0.00624 93 8 H 1S -0.07355 -0.05036 0.01524 0.15868 0.07337 94 2S -0.22092 0.02555 0.06256 0.19888 -0.00624 95 9 H 1S 0.03411 0.07444 -0.18948 0.49047 0.32261 96 2S 0.13835 0.01352 -0.22957 0.04080 0.08675 97 10 H 1S -0.13743 -0.15651 0.13278 -0.04213 -0.00556 98 2S -0.31932 -0.01301 0.14976 -0.11763 -0.01654 99 11 H 1S 0.13743 -0.15651 -0.13278 0.04213 0.00555 100 2S 0.31932 -0.01301 -0.14976 0.11763 0.01654 101 12 H 1S -0.03411 0.07444 0.18948 -0.49047 -0.32261 102 2S -0.13835 0.01352 0.22957 -0.04079 -0.08676 103 13 C 1S 0.00000 -0.02720 0.00000 0.00000 0.00000 104 2S 0.00000 -0.38795 0.00000 0.00000 0.00000 105 2PX 0.00000 -0.05651 0.00000 0.00000 0.00000 106 2PY 0.02474 0.00000 -0.09920 -0.21968 0.24760 107 2PZ 0.00000 -0.05420 0.00000 0.00000 0.00000 108 3S 0.00002 1.43914 -0.00001 0.00001 -0.00002 109 3PX 0.00001 0.24585 0.00000 0.00000 0.00000 110 3PY -0.02118 0.00000 -0.02606 0.01128 -0.21358 111 3PZ 0.00000 -0.42010 0.00000 0.00000 0.00000 112 4XX 0.00000 0.11947 0.00000 0.00000 0.00000 113 4YY 0.00000 0.06913 0.00000 0.00000 0.00001 114 4ZZ 0.00000 -0.16362 0.00000 0.00000 0.00000 115 4XY -0.10359 0.00000 0.02716 0.25699 -0.51378 116 4XZ 0.00000 -0.04285 0.00000 0.00000 0.00000 117 4YZ 0.02741 0.00000 -0.02723 -0.18996 0.41994 118 14 C 1S 0.02519 0.00726 -0.04697 -0.00632 -0.03202 119 2S -0.03424 0.05097 -0.87850 -0.30701 -0.07891 120 2PX -0.14109 -0.05027 -0.08258 -0.00409 -0.05428 121 2PY 0.05333 0.01696 -0.04373 -0.06380 -0.02665 122 2PZ -0.08162 -0.01666 -0.10351 -0.11455 0.07245 123 3S 0.09478 -0.24095 2.38388 0.43400 1.04844 124 3PX -0.26015 0.05407 -0.73086 -0.15209 -0.16193 125 3PY 0.20606 -0.00393 0.02127 0.76031 0.40286 126 3PZ 0.58670 0.12515 0.08489 0.45909 -0.23666 127 4XX 0.02906 0.02746 -0.00667 0.09232 -0.04924 128 4YY -0.01970 -0.01740 -0.04357 -0.03749 0.10603 129 4ZZ 0.04137 -0.01756 0.12257 -0.02840 -0.04421 130 4XY 0.06490 -0.09428 -0.19158 0.03424 0.08327 131 4XZ 0.19124 0.15156 -0.08160 -0.00167 0.08133 132 4YZ -0.13976 -0.12321 -0.06556 0.16727 0.06992 133 15 C 1S -0.02519 0.00726 0.04697 0.00632 0.03202 134 2S 0.03424 0.05096 0.87850 0.30702 0.07890 135 2PX 0.14109 -0.05027 0.08258 0.00409 0.05429 136 2PY 0.05333 -0.01696 -0.04373 -0.06380 -0.02665 137 2PZ 0.08162 -0.01666 0.10351 0.11455 -0.07246 138 3S -0.09479 -0.24095 -2.38388 -0.43400 -1.04844 139 3PX 0.26015 0.05407 0.73086 0.15209 0.16193 140 3PY 0.20606 0.00393 0.02127 0.76031 0.40285 141 3PZ -0.58670 0.12515 -0.08489 -0.45910 0.23668 142 4XX -0.02905 0.02746 0.00667 -0.09232 0.04924 143 4YY 0.01970 -0.01740 0.04357 0.03749 -0.10603 144 4ZZ -0.04137 -0.01756 -0.12257 0.02840 0.04421 145 4XY 0.06490 0.09428 -0.19158 0.03424 0.08327 146 4XZ -0.19124 0.15156 0.08160 0.00167 -0.08133 147 4YZ -0.13976 0.12321 -0.06555 0.16727 0.06992 148 16 H 1S 0.00000 0.04188 0.00000 0.00000 0.00000 149 2S 0.00000 -0.05242 0.00000 0.00000 0.00000 150 17 H 1S 0.19228 0.11699 -0.31265 0.05253 -0.15178 151 2S 0.15533 0.06563 -0.25453 0.27421 -0.08472 152 18 H 1S -0.19228 0.11699 0.31265 -0.05253 0.15178 153 2S -0.15533 0.06563 0.25453 -0.27421 0.08473 154 19 H 1S 0.00000 -0.23130 0.00000 0.00000 0.00001 155 2S 0.00000 -0.10023 0.00000 0.00000 0.00000 156 20 H 1S 0.22054 -0.21640 -0.09555 -0.06151 -0.04831 157 2S 0.25183 0.02454 -0.23826 -0.23804 -0.05411 158 21 H 1S -0.22054 -0.21640 0.09555 0.06152 0.04830 159 2S -0.25183 0.02454 0.23826 0.23804 0.05411 160 22 O 1S 0.00502 0.00812 0.02534 -0.00041 0.02574 161 2S 0.23451 0.28407 0.32796 0.23609 -0.07586 162 2PX 0.08489 0.02475 0.00247 -0.07214 0.19150 163 2PY 0.05593 0.01451 -0.08179 0.12073 -0.24950 164 2PZ -0.01943 -0.00761 -0.06834 0.12244 -0.15291 165 3S -0.58690 -0.83714 -1.35570 -0.45617 -0.31266 166 3PX -0.24386 0.11855 -0.36426 0.04384 -0.33527 167 3PY -0.17244 -0.28116 0.01607 -0.24297 0.17492 168 3PZ 0.00140 -0.11077 0.29847 -0.23370 0.26125 169 4XX 0.13810 -0.08263 0.01765 0.01512 -0.08437 170 4YY -0.05508 0.12332 0.34349 0.01743 0.23961 171 4ZZ 0.00170 0.07726 -0.12891 0.07607 -0.12207 172 4XY -0.03201 0.10614 0.21158 0.13689 -0.08843 173 4XZ -0.02066 -0.12705 0.06794 -0.06753 -0.02968 174 4YZ 0.18980 0.06832 -0.08354 -0.08201 0.09923 175 23 O 1S -0.00502 0.00812 -0.02534 0.00041 -0.02574 176 2S -0.23450 0.28407 -0.32796 -0.23608 0.07584 177 2PX -0.08489 0.02475 -0.00247 0.07214 -0.19150 178 2PY 0.05593 -0.01451 -0.08179 0.12073 -0.24950 179 2PZ 0.01943 -0.00761 0.06834 -0.12244 0.15292 180 3S 0.58688 -0.83714 1.35571 0.45615 0.31270 181 3PX 0.24386 0.11855 0.36426 -0.04384 0.33526 182 3PY -0.17244 0.28116 0.01607 -0.24297 0.17491 183 3PZ -0.00140 -0.11077 -0.29847 0.23370 -0.26126 184 4XX -0.13810 -0.08263 -0.01765 -0.01512 0.08437 185 4YY 0.05508 0.12332 -0.34349 -0.01743 -0.23961 186 4ZZ -0.00170 0.07726 0.12891 -0.07607 0.12207 187 4XY -0.03202 -0.10614 0.21158 0.13689 -0.08842 188 4XZ 0.02066 -0.12705 -0.06794 0.06753 0.02967 189 4YZ 0.18980 -0.06832 -0.08353 -0.08201 0.09923 141 142 143 144 145 V V V V V Eigenvalues -- 2.01489 2.02191 2.05157 2.05678 2.07281 1 1 C 1S 0.01835 0.01842 -0.02684 0.01321 -0.00353 2 2S 0.03520 0.30485 -0.83371 0.35306 -0.01439 3 2PX -0.06388 -0.07186 0.21264 -0.05515 0.03275 4 2PY 0.09875 0.14241 -0.03172 0.11359 0.02794 5 2PZ 0.03153 0.03750 -0.12092 0.01493 -0.04797 6 3S -0.27099 -0.41303 3.37975 -0.39777 0.26843 7 3PX 0.13716 0.21703 -1.30825 0.22286 -0.10414 8 3PY -0.23940 -0.14285 2.24198 -0.07421 -0.13588 9 3PZ -0.06032 -0.09102 0.78109 -0.09074 -0.01221 10 4XX -0.02067 0.07014 -0.08278 0.06635 0.21134 11 4YY -0.07394 -0.24410 -0.01235 -0.22122 -0.06151 12 4ZZ 0.16376 0.24661 0.17908 0.18913 -0.13901 13 4XY 0.33324 0.04887 -0.06703 -0.11532 -0.07722 14 4XZ 0.07477 0.05695 -0.14965 0.06301 -0.02166 15 4YZ -0.19707 0.00104 0.00559 0.06772 0.09876 16 2 C 1S 0.01835 0.01842 0.02684 0.01321 -0.00353 17 2S 0.03520 0.30486 0.83371 0.35306 -0.01441 18 2PX -0.06388 -0.07187 -0.21264 -0.05514 0.03276 19 2PY -0.09875 -0.14241 -0.03172 -0.11359 -0.02794 20 2PZ 0.03153 0.03750 0.12092 0.01493 -0.04797 21 3S -0.27102 -0.41306 -3.37973 -0.39775 0.26851 22 3PX 0.13718 0.21704 1.30824 0.22286 -0.10417 23 3PY 0.23941 0.14287 2.24199 0.07420 0.13583 24 3PZ -0.06032 -0.09103 -0.78107 -0.09074 -0.01219 25 4XX -0.02067 0.07015 0.08278 0.06635 0.21135 26 4YY -0.07394 -0.24410 0.01235 -0.22121 -0.06151 27 4ZZ 0.16376 0.24660 -0.17908 0.18913 -0.13901 28 4XY -0.33324 -0.04887 -0.06702 0.11532 0.07722 29 4XZ 0.07477 0.05695 0.14965 0.06301 -0.02166 30 4YZ 0.19707 -0.00104 0.00559 -0.06772 -0.09876 31 3 C 1S 0.01990 0.00048 0.03771 -0.02338 0.01910 32 2S -0.62001 -0.12997 0.13575 0.27641 -0.00063 33 2PX -0.02838 0.02382 0.28713 -0.02627 0.05697 34 2PY 0.20646 0.00148 0.05126 -0.10693 0.01987 35 2PZ -0.01135 0.04804 -0.21105 0.01387 -0.09040 36 3S 0.76764 0.26488 -0.78069 0.04805 -0.50827 37 3PX -0.07051 0.17793 -0.28269 0.28766 0.12771 38 3PY -0.88136 0.16689 -0.77771 0.29732 0.10799 39 3PZ 0.11699 -0.25514 0.50546 -0.07823 0.50877 40 4XX 0.02036 -0.05771 0.03371 -0.13277 0.06192 41 4YY -0.07725 -0.07450 -0.15018 0.08725 0.01553 42 4ZZ 0.17715 0.13397 0.13571 -0.03567 -0.05453 43 4XY 0.00905 -0.19442 0.08799 -0.10244 -0.10568 44 4XZ 0.03366 0.23281 0.04091 0.09170 -0.03045 45 4YZ 0.04936 0.09542 -0.21850 0.08099 -0.17279 46 4 C 1S 0.01321 0.00108 -0.02603 -0.02603 0.00908 47 2S -0.06109 0.19973 -0.75848 0.00466 0.03986 48 2PX -0.01029 -0.07706 -0.03414 -0.00998 -0.06978 49 2PY -0.01900 -0.08232 -0.02588 -0.01066 0.01381 50 2PZ 0.07903 -0.02332 0.19566 0.00175 -0.02642 51 3S -0.37922 -0.07910 1.48889 0.28196 -0.27979 52 3PX -0.06459 0.24345 0.42630 -0.18128 -0.03005 53 3PY 0.02940 0.08805 -0.25924 -0.02850 -0.09614 54 3PZ 0.04724 0.04366 -0.43683 -0.07577 0.02390 55 4XX -0.12854 -0.00697 -0.02544 0.18961 -0.19899 56 4YY 0.05858 -0.13329 -0.06461 -0.19551 0.11571 57 4ZZ 0.08169 0.12503 0.15649 -0.04378 0.06237 58 4XY -0.04160 -0.07334 0.24542 -0.17354 -0.14514 59 4XZ -0.02887 0.07140 -0.16191 0.02687 -0.19504 60 4YZ -0.21252 0.07110 -0.10911 0.22195 -0.10484 61 5 C 1S 0.01321 0.00108 0.02603 -0.02603 0.00908 62 2S -0.06109 0.19974 0.75848 0.00466 0.03984 63 2PX -0.01029 -0.07706 0.03414 -0.00998 -0.06978 64 2PY 0.01900 0.08232 -0.02588 0.01066 -0.01381 65 2PZ 0.07902 -0.02332 -0.19566 0.00175 -0.02641 66 3S -0.37920 -0.07912 -1.48889 0.28197 -0.27975 67 3PX -0.06460 0.24344 -0.42630 -0.18127 -0.03004 68 3PY -0.02939 -0.08806 -0.25924 0.02850 0.09615 69 3PZ 0.04724 0.04367 0.43683 -0.07577 0.02389 70 4XX -0.12854 -0.00696 0.02543 0.18961 -0.19900 71 4YY 0.05858 -0.13329 0.06462 -0.19551 0.11571 72 4ZZ 0.08169 0.12503 -0.15649 -0.04378 0.06237 73 4XY 0.04160 0.07334 0.24543 0.17354 0.14514 74 4XZ -0.02887 0.07140 0.16191 0.02687 -0.19504 75 4YZ 0.21252 -0.07110 -0.10911 -0.22195 0.10485 76 6 C 1S 0.01990 0.00048 -0.03771 -0.02338 0.01910 77 2S -0.62000 -0.12998 -0.13574 0.27641 -0.00062 78 2PX -0.02838 0.02382 -0.28713 -0.02627 0.05698 79 2PY -0.20646 -0.00148 0.05126 0.10693 -0.01987 80 2PZ -0.01136 0.04804 0.21105 0.01387 -0.09040 81 3S 0.76762 0.26491 0.78068 0.04804 -0.50828 82 3PX -0.07051 0.17793 0.28269 0.28766 0.12770 83 3PY 0.88134 -0.16689 -0.77772 -0.29731 -0.10797 84 3PZ 0.11700 -0.25516 -0.50545 -0.07822 0.50877 85 4XX 0.02036 -0.05771 -0.03371 -0.13277 0.06192 86 4YY -0.07724 -0.07450 0.15018 0.08725 0.01553 87 4ZZ 0.17714 0.13397 -0.13572 -0.03567 -0.05453 88 4XY -0.00905 0.19442 0.08799 0.10244 0.10568 89 4XZ 0.03365 0.23282 -0.04091 0.09171 -0.03045 90 4YZ -0.04936 -0.09542 -0.21849 -0.08098 0.17280 91 7 H 1S 0.26764 0.04927 0.14784 -0.06162 -0.15671 92 2S -0.14373 -0.09179 0.66914 -0.04111 0.02899 93 8 H 1S 0.26764 0.04927 -0.14784 -0.06162 -0.15671 94 2S -0.14373 -0.09179 -0.66914 -0.04110 0.02900 95 9 H 1S 0.19103 -0.01630 0.36296 -0.15292 0.02899 96 2S 0.23125 -0.11879 0.27562 -0.13883 -0.05692 97 10 H 1S 0.15156 -0.05076 -0.14480 -0.05974 0.26629 98 2S 0.03732 -0.10129 -0.17076 0.05560 -0.06569 99 11 H 1S 0.15156 -0.05076 0.14481 -0.05975 0.26629 100 2S 0.03732 -0.10129 0.17076 0.05559 -0.06569 101 12 H 1S 0.19103 -0.01630 -0.36296 -0.15292 0.02900 102 2S 0.23125 -0.11879 -0.27562 -0.13883 -0.05691 103 13 C 1S -0.03722 0.01897 0.00000 -0.00961 -0.02172 104 2S -0.13987 0.05644 0.00000 0.22847 -0.23412 105 2PX 0.06538 0.03217 0.00000 0.11540 0.04440 106 2PY 0.00001 0.00000 -0.03759 0.00000 0.00000 107 2PZ -0.06780 0.06674 0.00000 -0.04954 0.02866 108 3S 1.29842 -0.19477 0.00001 0.01911 0.88592 109 3PX 0.16617 0.44280 0.00000 -0.40684 0.65937 110 3PY 0.00000 0.00000 -0.05459 0.00000 0.00000 111 3PZ -0.04095 0.50589 0.00000 -0.12149 0.12734 112 4XX 0.12864 -0.26400 0.00000 0.09320 -0.32262 113 4YY -0.27993 0.15947 0.00000 -0.29891 0.10917 114 4ZZ 0.17329 0.10761 0.00000 0.20801 0.21527 115 4XY -0.00001 0.00000 -0.00263 0.00000 0.00000 116 4XZ 0.13929 -0.02867 0.00000 0.10776 -0.17002 117 4YZ 0.00001 0.00000 -0.03280 0.00000 0.00000 118 14 C 1S 0.00356 0.00024 0.04097 -0.02934 -0.02471 119 2S 0.17046 -0.37832 0.48870 0.04743 0.13351 120 2PX -0.20214 -0.02547 0.09126 -0.08335 0.00410 121 2PY 0.04434 -0.09466 -0.06671 0.01072 0.08919 122 2PZ 0.06377 -0.09001 -0.03013 0.07170 -0.00098 123 3S -0.18664 0.10252 -1.63582 0.57705 0.61716 124 3PX -0.05274 0.02631 -0.75865 0.00154 0.28514 125 3PY -0.25326 0.42456 0.03165 -0.09489 -0.37789 126 3PZ -0.37184 0.65104 0.59732 -0.28480 0.05998 127 4XX 0.01821 0.12794 0.08273 -0.05496 -0.14481 128 4YY -0.01819 -0.00717 -0.03580 -0.14255 -0.26871 129 4ZZ 0.01890 -0.09739 -0.05451 0.15371 0.38209 130 4XY -0.14242 0.05881 0.09078 0.13387 -0.04621 131 4XZ 0.13025 0.00573 -0.09721 0.03071 0.06709 132 4YZ -0.00440 -0.20711 0.09594 0.28794 0.06917 133 15 C 1S 0.00356 0.00024 -0.04097 -0.02934 -0.02471 134 2S 0.17045 -0.37832 -0.48869 0.04744 0.13352 135 2PX -0.20214 -0.02547 -0.09126 -0.08335 0.00410 136 2PY -0.04434 0.09466 -0.06671 -0.01072 -0.08918 137 2PZ 0.06377 -0.09000 0.03013 0.07170 -0.00098 138 3S -0.18666 0.10255 1.63583 0.57701 0.61712 139 3PX -0.05274 0.02632 0.75865 0.00154 0.28512 140 3PY 0.25326 -0.42455 0.03166 0.09490 0.37790 141 3PZ -0.37183 0.65102 -0.59733 -0.28479 0.06000 142 4XX 0.01821 0.12794 -0.08273 -0.05495 -0.14481 143 4YY -0.01820 -0.00717 0.03579 -0.14255 -0.26871 144 4ZZ 0.01890 -0.09739 0.05452 0.15370 0.38209 145 4XY 0.14243 -0.05881 0.09078 -0.13387 0.04620 146 4XZ 0.13025 0.00574 0.09721 0.03071 0.06709 147 4YZ 0.00440 0.20712 0.09593 -0.28794 -0.06917 148 16 H 1S -0.30258 -0.23317 0.00000 -0.09838 -0.30499 149 2S -0.10618 -0.10828 0.00000 0.07398 -0.12722 150 17 H 1S -0.09184 0.30106 0.28911 -0.32759 -0.31504 151 2S -0.14528 0.24908 0.35526 -0.17187 0.03100 152 18 H 1S -0.09183 0.30105 -0.28913 -0.32759 -0.31504 153 2S -0.14528 0.24908 -0.35527 -0.17187 0.03100 154 19 H 1S -0.25033 0.36924 0.00000 -0.19265 0.28815 155 2S -0.07554 0.17321 0.00000 -0.15982 0.06326 156 20 H 1S 0.07726 0.00911 -0.01975 -0.25211 -0.03513 157 2S -0.01144 0.11887 0.06589 0.01310 0.03244 158 21 H 1S 0.07726 0.00911 0.01975 -0.25211 -0.03513 159 2S -0.01144 0.11887 -0.06589 0.01310 0.03244 160 22 O 1S 0.00341 0.01200 0.00524 0.00263 0.00822 161 2S 0.42783 -0.08043 -0.13045 0.19298 0.26332 162 2PX 0.01702 0.01574 -0.10496 -0.03496 0.13368 163 2PY 0.11095 0.00202 -0.03356 0.07328 -0.02086 164 2PZ 0.00001 0.12065 0.01485 -0.03164 0.03082 165 3S -0.88512 -0.05498 0.04157 -0.30522 -0.74872 166 3PX 0.03496 -0.20220 0.16325 0.01661 -0.23289 167 3PY -0.29430 -0.12562 0.03369 -0.09210 -0.11830 168 3PZ 0.00065 -0.35360 -0.03426 0.22857 -0.21723 169 4XX 0.04858 0.13463 0.03631 0.02915 -0.08573 170 4YY 0.12321 0.00099 -0.02765 -0.02016 0.14323 171 4ZZ 0.00439 -0.12721 -0.03726 0.09671 0.04574 172 4XY 0.04440 -0.26025 -0.00270 0.08046 -0.03797 173 4XZ 0.19946 -0.09169 0.13574 0.21164 -0.16451 174 4YZ -0.00044 -0.18326 -0.03538 0.04110 -0.17607 175 23 O 1S 0.00341 0.01200 -0.00524 0.00263 0.00822 176 2S 0.42784 -0.08044 0.13046 0.19298 0.26332 177 2PX 0.01702 0.01575 0.10496 -0.03496 0.13367 178 2PY -0.11096 -0.00201 -0.03356 -0.07328 0.02086 179 2PZ 0.00002 0.12065 -0.01486 -0.03164 0.03082 180 3S -0.88512 -0.05499 -0.04159 -0.30521 -0.74872 181 3PX 0.03497 -0.20221 -0.16325 0.01662 -0.23289 182 3PY 0.29431 0.12561 0.03369 0.09210 0.11830 183 3PZ 0.00063 -0.35359 0.03427 0.22856 -0.21723 184 4XX 0.04858 0.13463 -0.03631 0.02915 -0.08573 185 4YY 0.12320 0.00100 0.02765 -0.02016 0.14323 186 4ZZ 0.00440 -0.12721 0.03726 0.09671 0.04574 187 4XY -0.04441 0.26025 -0.00270 -0.08046 0.03797 188 4XZ 0.19946 -0.09169 -0.13574 0.21164 -0.16451 189 4YZ 0.00045 0.18326 -0.03538 -0.04109 0.17607 146 147 148 149 150 V V V V V Eigenvalues -- 2.09654 2.12501 2.12987 2.18753 2.21056 1 1 C 1S -0.02439 0.00134 0.02051 0.04372 0.00179 2 2S -0.36119 -0.03570 0.77963 0.28405 -0.00597 3 2PX 0.03941 -0.06427 -0.25186 -0.01788 0.01944 4 2PY -0.16766 -0.05331 -0.05559 0.15979 0.01176 5 2PZ -0.02332 0.00336 0.10995 -0.00293 0.01556 6 3S 0.42093 -0.30667 -2.79443 -0.95883 0.02380 7 3PX -0.27905 0.21576 1.49680 0.53827 0.01585 8 3PY 0.29124 0.12837 -1.33348 -0.16640 -0.09017 9 3PZ 0.18288 -0.06769 -0.53677 -0.29962 0.08312 10 4XX -0.18913 -0.20477 -0.30201 -0.01270 -0.09402 11 4YY 0.26223 0.16287 0.01123 -0.14268 -0.02406 12 4ZZ -0.15502 -0.00754 0.21625 0.27069 0.14282 13 4XY 0.03823 0.13530 -0.10456 0.07934 0.02428 14 4XZ -0.08997 0.18261 -0.09657 0.38781 -0.13470 15 4YZ -0.00323 -0.03736 0.03191 -0.02122 -0.09208 16 2 C 1S -0.02439 0.00134 -0.02051 0.04372 0.00179 17 2S -0.36119 -0.03571 -0.77963 0.28405 -0.00597 18 2PX 0.03941 -0.06427 0.25186 -0.01789 0.01944 19 2PY 0.16766 0.05331 -0.05559 -0.15979 -0.01176 20 2PZ -0.02332 0.00336 -0.10995 -0.00293 0.01556 21 3S 0.42096 -0.30668 2.79443 -0.95882 0.02381 22 3PX -0.27906 0.21576 -1.49680 0.53826 0.01585 23 3PY -0.29126 -0.12837 -1.33348 0.16640 0.09017 24 3PZ 0.18289 -0.06769 0.53676 -0.29962 0.08313 25 4XX -0.18913 -0.20477 0.30202 -0.01269 -0.09402 26 4YY 0.26223 0.16286 -0.01123 -0.14268 -0.02406 27 4ZZ -0.15502 -0.00754 -0.21625 0.27069 0.14283 28 4XY -0.03823 -0.13530 -0.10456 -0.07934 -0.02428 29 4XZ -0.08997 0.18260 0.09657 0.38781 -0.13470 30 4YZ 0.00323 0.03736 0.03191 0.02122 0.09208 31 3 C 1S -0.01125 -0.02249 0.01519 -0.07293 -0.01400 32 2S 0.12141 -0.08762 0.04234 -0.52108 -0.24844 33 2PX -0.04619 -0.04385 -0.19485 0.00242 -0.02260 34 2PY -0.04883 0.00522 0.01182 0.02475 0.04431 35 2PZ 0.06231 0.03089 0.09258 -0.02227 -0.00470 36 3S -0.02348 0.66681 -1.28492 2.58990 0.79022 37 3PX -0.20801 0.17122 0.63024 -0.21252 -0.49149 38 3PY 0.17634 -0.42242 0.41580 -1.04851 -0.31011 39 3PZ -0.02423 -0.05108 0.16648 0.10337 -0.04456 40 4XX 0.04425 0.01923 0.15311 0.07810 -0.07382 41 4YY 0.02426 -0.02685 -0.15236 0.14585 0.05924 42 4ZZ -0.10849 0.00989 -0.00611 -0.18217 0.03501 43 4XY 0.09570 -0.04939 -0.32285 0.06437 0.22070 44 4XZ -0.05741 0.15526 -0.14227 -0.08674 -0.10304 45 4YZ 0.00282 -0.00749 -0.09028 -0.15432 0.21191 46 4 C 1S 0.00133 0.00675 0.02628 0.01497 -0.01233 47 2S 0.33364 -0.02967 0.18277 0.10250 0.20699 48 2PX -0.01571 -0.04510 0.06620 -0.02776 0.01222 49 2PY -0.09839 0.03052 0.04755 -0.01316 -0.09939 50 2PZ -0.08607 0.05372 -0.01268 0.07683 -0.03042 51 3S -0.18265 -0.22348 -0.63290 -0.81957 -0.15525 52 3PX 0.03621 -0.45886 -0.90333 0.22338 0.17027 53 3PY 0.17615 -0.02276 0.29276 0.00148 0.12096 54 3PZ 0.27132 0.05482 -0.00742 0.49597 0.19942 55 4XX 0.18739 0.17098 0.07435 0.24587 0.05044 56 4YY -0.10332 0.05846 -0.07856 0.09211 -0.18584 57 4ZZ -0.11696 -0.20291 0.03470 -0.33186 0.05325 58 4XY 0.01226 -0.41216 0.20311 0.15177 0.17833 59 4XZ -0.10561 -0.32643 -0.14614 0.07500 0.04868 60 4YZ 0.05099 -0.03366 0.08825 -0.07294 0.04647 61 5 C 1S 0.00133 0.00675 -0.02628 0.01497 -0.01233 62 2S 0.33363 -0.02967 -0.18277 0.10250 0.20699 63 2PX -0.01571 -0.04510 -0.06620 -0.02776 0.01222 64 2PY 0.09839 -0.03052 0.04755 0.01316 0.09939 65 2PZ -0.08606 0.05372 0.01268 0.07683 -0.03041 66 3S -0.18264 -0.22346 0.63290 -0.81957 -0.15526 67 3PX 0.03621 -0.45886 0.90333 0.22338 0.17027 68 3PY -0.17614 0.02276 0.29277 -0.00148 -0.12097 69 3PZ 0.27132 0.05482 0.00742 0.49597 0.19942 70 4XX 0.18739 0.17098 -0.07435 0.24587 0.05044 71 4YY -0.10332 0.05846 0.07856 0.09211 -0.18585 72 4ZZ -0.11696 -0.20291 -0.03470 -0.33186 0.05325 73 4XY -0.01226 0.41216 0.20310 -0.15177 -0.17833 74 4XZ -0.10561 -0.32642 0.14614 0.07500 0.04868 75 4YZ -0.05099 0.03366 0.08825 0.07294 -0.04647 76 6 C 1S -0.01125 -0.02249 -0.01519 -0.07293 -0.01400 77 2S 0.12141 -0.08762 -0.04234 -0.52108 -0.24844 78 2PX -0.04619 -0.04385 0.19485 0.00243 -0.02260 79 2PY 0.04883 -0.00522 0.01182 -0.02475 -0.04431 80 2PZ 0.06230 0.03089 -0.09258 -0.02227 -0.00470 81 3S -0.02348 0.66681 1.28492 2.58992 0.79023 82 3PX -0.20801 0.17122 -0.63024 -0.21252 -0.49148 83 3PY -0.17633 0.42241 0.41580 1.04852 0.31012 84 3PZ -0.02423 -0.05108 -0.16648 0.10338 -0.04456 85 4XX 0.04425 0.01923 -0.15311 0.07810 -0.07382 86 4YY 0.02426 -0.02685 0.15236 0.14585 0.05924 87 4ZZ -0.10849 0.00989 0.00611 -0.18216 0.03501 88 4XY -0.09570 0.04939 -0.32285 -0.06437 -0.22069 89 4XZ -0.05741 0.15526 0.14226 -0.08674 -0.10304 90 4YZ -0.00282 0.00749 -0.09028 0.15432 -0.21191 91 7 H 1S 0.05001 0.19154 -0.15050 0.18102 0.01224 92 2S 0.11628 -0.11875 -0.49728 -0.19649 0.01359 93 8 H 1S 0.05001 0.19154 0.15050 0.18102 0.01224 94 2S 0.11628 -0.11876 0.49729 -0.19649 0.01359 95 9 H 1S -0.04848 0.02878 0.13747 -0.15880 -0.06055 96 2S -0.04198 0.15681 -0.09999 0.24996 0.04666 97 10 H 1S -0.03471 0.34585 0.15961 -0.14323 -0.15501 98 2S -0.05941 0.11928 0.25321 -0.05198 -0.04229 99 11 H 1S -0.03471 0.34585 -0.15962 -0.14323 -0.15501 100 2S -0.05941 0.11928 -0.25321 -0.05198 -0.04229 101 12 H 1S -0.04848 0.02877 -0.13747 -0.15880 -0.06055 102 2S -0.04198 0.15681 0.09999 0.24996 0.04666 103 13 C 1S -0.00166 0.01183 0.00000 -0.02424 -0.02401 104 2S 0.04813 0.06964 0.00000 -0.34563 -0.52338 105 2PX 0.04257 0.01995 0.00000 -0.09161 -0.11051 106 2PY 0.00000 0.00000 -0.01105 0.00000 0.00000 107 2PZ 0.02640 0.03556 0.00000 -0.03579 0.02543 108 3S 0.22628 -0.55713 0.00000 0.95872 0.92594 109 3PX 0.43901 -0.18596 0.00000 0.65462 1.19583 110 3PY 0.00000 0.00000 -0.05242 0.00000 0.00000 111 3PZ 0.79455 -0.17617 0.00000 0.21075 -0.06179 112 4XX -0.20189 -0.07593 0.00000 -0.14057 -0.18957 113 4YY -0.07881 0.17574 0.00000 0.10854 0.26329 114 4ZZ 0.31213 -0.15876 0.00000 0.06444 -0.08925 115 4XY 0.00000 0.00000 0.00224 0.00000 0.00000 116 4XZ 0.38411 -0.30665 0.00000 0.01798 -0.58402 117 4YZ 0.00000 0.00000 0.02498 0.00000 0.00000 118 14 C 1S 0.00212 0.02378 -0.00119 0.02463 0.01669 119 2S -0.15909 0.01091 -0.44075 0.36205 0.44228 120 2PX 0.01356 -0.04544 -0.15856 -0.00353 -0.17563 121 2PY -0.06899 0.02992 -0.03352 0.07543 0.07336 122 2PZ -0.07050 -0.04309 -0.00700 -0.01140 0.06033 123 3S 0.09784 -0.40564 0.42687 -1.39558 -0.76964 124 3PX -0.26050 -0.01548 0.12095 -0.13384 0.00595 125 3PY 0.16518 -0.01065 0.39437 0.01645 -0.15989 126 3PZ 0.13628 -0.21341 -1.14517 -0.55366 -0.58080 127 4XX 0.03312 0.01314 0.08103 -0.14438 -0.15600 128 4YY 0.03633 0.06898 -0.08453 0.02328 -0.02894 129 4ZZ -0.02895 -0.01954 0.07993 0.07003 0.16196 130 4XY -0.05258 -0.00880 -0.00877 -0.03511 -0.04893 131 4XZ -0.08961 -0.02045 0.00757 -0.30044 0.05306 132 4YZ 0.14823 0.05351 -0.04303 -0.00152 0.12851 133 15 C 1S 0.00212 0.02378 0.00119 0.02463 0.01669 134 2S -0.15908 0.01090 0.44075 0.36205 0.44228 135 2PX 0.01356 -0.04544 0.15856 -0.00353 -0.17563 136 2PY 0.06899 -0.02992 -0.03352 -0.07543 -0.07336 137 2PZ -0.07050 -0.04310 0.00700 -0.01140 0.06034 138 3S 0.09782 -0.40563 -0.42687 -1.39557 -0.76965 139 3PX -0.26050 -0.01548 -0.12095 -0.13384 0.00596 140 3PY -0.16518 0.01065 0.39437 -0.01644 0.15989 141 3PZ 0.13628 -0.21340 1.14517 -0.55366 -0.58082 142 4XX 0.03312 0.01314 -0.08103 -0.14438 -0.15601 143 4YY 0.03633 0.06898 0.08453 0.02328 -0.02894 144 4ZZ -0.02895 -0.01954 -0.07993 0.07002 0.16196 145 4XY 0.05258 0.00880 -0.00877 0.03511 0.04893 146 4XZ -0.08961 -0.02045 -0.00757 -0.30044 0.05306 147 4YZ -0.14823 -0.05351 -0.04303 0.00152 -0.12852 148 16 H 1S -0.57567 0.29771 0.00000 -0.22732 -0.05592 149 2S -0.16980 0.00228 0.00000 -0.18303 -0.09936 150 17 H 1S -0.04628 -0.01085 -0.26257 -0.03932 -0.20056 151 2S 0.06736 -0.01695 -0.39315 -0.00772 -0.12415 152 18 H 1S -0.04628 -0.01084 0.26257 -0.03933 -0.20057 153 2S 0.06737 -0.01694 0.39315 -0.00772 -0.12415 154 19 H 1S 0.15737 0.17198 0.00000 0.08736 0.40735 155 2S 0.21197 -0.08486 0.00000 0.18516 0.26230 156 20 H 1S -0.09591 -0.42683 -0.15651 0.10631 0.12320 157 2S -0.06565 0.01033 -0.21330 0.02353 -0.11517 158 21 H 1S -0.09591 -0.42683 0.15651 0.10631 0.12320 159 2S -0.06565 0.01033 0.21330 0.02353 -0.11517 160 22 O 1S -0.00289 -0.00299 0.00137 0.00033 0.01418 161 2S 0.23644 -0.25827 -0.05473 -0.07876 0.03453 162 2PX 0.02170 0.02433 -0.05587 -0.04405 0.15908 163 2PY 0.07731 -0.06797 0.01462 -0.02225 -0.09548 164 2PZ 0.10208 -0.05872 -0.05058 0.04009 -0.09206 165 3S -0.46841 0.62540 0.23895 0.13978 -0.36299 166 3PX -0.19660 0.07458 0.20821 0.26591 -0.14469 167 3PY -0.15192 0.16564 -0.06022 -0.05084 -0.08458 168 3PZ -0.25547 0.13799 0.16593 -0.24431 0.00398 169 4XX 0.23490 0.07042 0.17412 -0.08409 0.09942 170 4YY 0.10572 -0.10346 -0.03848 0.05855 0.02330 171 4ZZ -0.29115 -0.06402 -0.14000 -0.00808 -0.05870 172 4XY -0.17319 -0.02164 0.03868 0.04775 -0.17446 173 4XZ 0.07060 0.05952 0.17861 -0.11026 0.15209 174 4YZ -0.19264 0.12406 0.13049 -0.06211 0.06959 175 23 O 1S -0.00289 -0.00299 -0.00137 0.00033 0.01418 176 2S 0.23644 -0.25827 0.05473 -0.07876 0.03453 177 2PX 0.02170 0.02433 0.05587 -0.04405 0.15908 178 2PY -0.07731 0.06797 0.01462 0.02225 0.09548 179 2PZ 0.10208 -0.05872 0.05058 0.04009 -0.09206 180 3S -0.46841 0.62539 -0.23895 0.13978 -0.36298 181 3PX -0.19660 0.07458 -0.20821 0.26591 -0.14469 182 3PY 0.15192 -0.16564 -0.06023 0.05084 0.08458 183 3PZ -0.25547 0.13799 -0.16592 -0.24431 0.00399 184 4XX 0.23490 0.07042 -0.17412 -0.08409 0.09942 185 4YY 0.10572 -0.10346 0.03848 0.05855 0.02330 186 4ZZ -0.29116 -0.06402 0.14000 -0.00808 -0.05870 187 4XY 0.17319 0.02164 0.03868 -0.04775 0.17446 188 4XZ 0.07060 0.05952 -0.17861 -0.11026 0.15210 189 4YZ 0.19264 -0.12406 0.13049 0.06211 -0.06959 151 152 153 154 155 V V V V V Eigenvalues -- 2.21607 2.24432 2.26280 2.31052 2.36652 1 1 C 1S 0.01153 0.01222 -0.00034 0.00484 0.00124 2 2S -0.11670 0.12532 -0.08959 0.25405 0.38155 3 2PX 0.01482 0.00500 0.04011 -0.09711 -0.10361 4 2PY -0.16900 -0.05432 -0.02499 0.03215 0.13847 5 2PZ 0.00675 0.02705 -0.03812 0.01697 0.06303 6 3S 0.06244 -1.59421 0.13366 -0.61690 0.12367 7 3PX -0.18526 0.79020 -0.17852 0.36437 0.08591 8 3PY 0.23326 -0.48768 -0.10428 -0.06545 -0.32427 9 3PZ -0.10339 -0.59524 0.04105 -0.40477 0.02679 10 4XX 0.24295 0.08831 0.12732 0.03254 0.13565 11 4YY -0.13537 -0.06564 -0.05322 0.05524 -0.32623 12 4ZZ -0.07319 -0.06396 -0.09070 -0.10648 0.18368 13 4XY -0.15538 -0.04488 0.02228 -0.14357 -0.05241 14 4XZ 0.16671 0.05159 -0.11822 0.27047 -0.14474 15 4YZ 0.10787 -0.01540 -0.13060 -0.19331 -0.01157 16 2 C 1S -0.01153 -0.01222 0.00034 -0.00484 0.00124 17 2S 0.11671 -0.12532 0.08959 -0.25406 0.38155 18 2PX -0.01482 -0.00500 -0.04011 0.09711 -0.10360 19 2PY -0.16900 -0.05432 -0.02499 0.03215 -0.13846 20 2PZ -0.00675 -0.02705 0.03812 -0.01697 0.06302 21 3S -0.06244 1.59421 -0.13366 0.61690 0.12363 22 3PX 0.18526 -0.79019 0.17852 -0.36437 0.08593 23 3PY 0.23327 -0.48768 -0.10428 -0.06545 0.32428 24 3PZ 0.10339 0.59523 -0.04105 0.40477 0.02678 25 4XX -0.24295 -0.08831 -0.12732 -0.03254 0.13565 26 4YY 0.13537 0.06564 0.05322 -0.05524 -0.32623 27 4ZZ 0.07320 0.06396 0.09070 0.10648 0.18368 28 4XY -0.15537 -0.04488 0.02228 -0.14357 0.05242 29 4XZ -0.16671 -0.05159 0.11822 -0.27047 -0.14475 30 4YZ 0.10787 -0.01540 -0.13060 -0.19331 0.01158 31 3 C 1S -0.01472 0.00876 -0.03319 0.03908 0.02080 32 2S -0.13004 0.52225 0.13052 -0.19572 0.06441 33 2PX -0.03045 -0.16982 0.01201 0.00510 0.03832 34 2PY -0.01686 -0.12372 -0.07495 0.14138 0.03805 35 2PZ 0.05595 -0.09279 0.00247 -0.03360 -0.02067 36 3S 0.69169 -0.86880 0.57481 -1.02043 -0.52148 37 3PX -0.52139 -0.48198 -0.04395 0.01122 -0.25428 38 3PY -0.24432 0.85699 -0.07673 -0.05660 0.29444 39 3PZ -0.06215 0.33574 -0.01023 -0.16700 0.02191 40 4XX 0.12469 -0.04073 -0.12589 -0.00562 -0.08840 41 4YY -0.16178 0.16024 0.12170 -0.00948 0.23371 42 4ZZ 0.02748 -0.20226 -0.06801 0.11561 -0.14786 43 4XY 0.16665 0.12685 0.10701 0.00360 0.28104 44 4XZ -0.11529 -0.17730 -0.05843 -0.09413 -0.20738 45 4YZ 0.04064 -0.04720 -0.10707 0.26256 -0.02726 46 4 C 1S 0.02347 -0.04016 0.01126 -0.02480 -0.01572 47 2S 0.37489 -0.20329 -0.09242 -0.03155 -0.10289 48 2PX -0.03401 0.07603 0.03852 0.06728 0.00215 49 2PY -0.01001 -0.01868 0.04824 -0.08549 0.04944 50 2PZ -0.03208 -0.06604 0.04066 -0.02212 -0.01539 51 3S -1.26836 1.42443 -0.11008 0.63319 0.26029 52 3PX 0.37192 -0.78191 -0.11645 -0.26655 -0.01763 53 3PY 0.36239 -0.66256 0.06379 -0.16326 -0.08770 54 3PZ 0.28734 -0.10012 0.30197 -0.55958 -0.24800 55 4XX -0.00128 0.04918 0.33042 -0.45519 -0.05980 56 4YY -0.00266 0.08289 -0.06498 0.15853 -0.02228 57 4ZZ -0.04590 -0.16849 -0.19572 0.23620 0.05446 58 4XY 0.24417 0.26261 0.22136 0.26919 -0.07791 59 4XZ -0.25504 -0.18031 0.03971 0.01012 -0.38822 60 4YZ 0.04697 -0.06491 -0.06361 0.07186 -0.05138 61 5 C 1S -0.02347 0.04016 -0.01126 0.02480 -0.01572 62 2S -0.37489 0.20329 0.09242 0.03155 -0.10291 63 2PX 0.03401 -0.07603 -0.03852 -0.06728 0.00215 64 2PY -0.01001 -0.01868 0.04824 -0.08549 -0.04944 65 2PZ 0.03208 0.06604 -0.04066 0.02212 -0.01539 66 3S 1.26837 -1.42444 0.11008 -0.63320 0.26041 67 3PX -0.37192 0.78191 0.11645 0.26656 -0.01764 68 3PY 0.36239 -0.66255 0.06379 -0.16326 0.08774 69 3PZ -0.28734 0.10012 -0.30197 0.55958 -0.24803 70 4XX 0.00128 -0.04918 -0.33042 0.45519 -0.05980 71 4YY 0.00266 -0.08288 0.06498 -0.15853 -0.02228 72 4ZZ 0.04591 0.16849 0.19572 -0.23620 0.05446 73 4XY 0.24417 0.26262 0.22136 0.26919 0.07791 74 4XZ 0.25504 0.18031 -0.03971 -0.01012 -0.38822 75 4YZ 0.04697 -0.06491 -0.06361 0.07186 0.05136 76 6 C 1S 0.01472 -0.00876 0.03319 -0.03908 0.02080 77 2S 0.13004 -0.52225 -0.13053 0.19572 0.06444 78 2PX 0.03045 0.16982 -0.01201 -0.00510 0.03832 79 2PY -0.01686 -0.12372 -0.07495 0.14138 -0.03804 80 2PZ -0.05595 0.09279 -0.00247 0.03360 -0.02067 81 3S -0.69170 0.86880 -0.57480 1.02044 -0.52156 82 3PX 0.52139 0.48198 0.04395 -0.01122 -0.25428 83 3PY -0.24432 0.85699 -0.07673 -0.05660 -0.29449 84 3PZ 0.06215 -0.33574 0.01023 0.16700 0.02191 85 4XX -0.12469 0.04073 0.12589 0.00562 -0.08840 86 4YY 0.16178 -0.16024 -0.12170 0.00948 0.23371 87 4ZZ -0.02748 0.20226 0.06801 -0.11561 -0.14787 88 4XY 0.16665 0.12685 0.10701 0.00360 -0.28104 89 4XZ 0.11530 0.17730 0.05843 0.09413 -0.20738 90 4YZ 0.04064 -0.04720 -0.10707 0.26256 0.02726 91 7 H 1S -0.05493 -0.08995 -0.03258 0.02886 -0.09900 92 2S 0.11938 -0.27599 0.01964 -0.12394 -0.07120 93 8 H 1S 0.05493 0.08995 0.03258 -0.02886 -0.09901 94 2S -0.11938 0.27599 -0.01964 0.12394 -0.07121 95 9 H 1S 0.08369 -0.19474 -0.13708 0.12584 -0.15771 96 2S -0.01329 -0.15807 0.03004 0.07424 -0.03462 97 10 H 1S 0.05316 0.05240 -0.16564 0.06475 0.19319 98 2S -0.07457 0.20993 0.03967 0.17423 -0.01316 99 11 H 1S -0.05316 -0.05240 0.16564 -0.06475 0.19318 100 2S 0.07457 -0.20993 -0.03967 -0.17423 -0.01316 101 12 H 1S -0.08369 0.19474 0.13708 -0.12584 -0.15771 102 2S 0.01329 0.15807 -0.03004 -0.07424 -0.03463 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.01267 104 2S 0.00000 0.00000 0.00000 0.00000 0.00519 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.05145 106 2PY -0.09635 0.04005 -0.00502 0.06806 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.05132 108 3S 0.00000 -0.00001 0.00001 0.00000 -0.45683 109 3PX 0.00000 -0.00001 0.00000 0.00000 -0.25038 110 3PY 0.13155 -0.07914 0.06419 -0.03916 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.25734 112 4XX 0.00000 0.00000 0.00000 0.00000 0.37177 113 4YY 0.00000 0.00000 0.00000 0.00000 0.03580 114 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.40737 115 4XY 0.00846 -0.22349 0.41725 0.20081 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.22974 117 4YZ -0.26044 -0.06650 0.37530 0.27497 0.00000 118 14 C 1S -0.01981 -0.02442 -0.00755 -0.00435 0.00144 119 2S 0.37204 -0.67816 -0.09357 0.05136 -0.07571 120 2PX -0.05001 -0.02288 -0.05390 0.07627 0.09678 121 2PY 0.04339 0.11339 0.00153 0.04525 -0.01530 122 2PZ 0.13801 -0.22837 -0.00143 -0.02501 -0.00069 123 3S 0.29524 1.47674 0.48981 -0.12957 -0.11972 124 3PX 0.08831 -0.37337 0.19201 -0.05062 0.37993 125 3PY -0.25082 0.50740 0.09309 0.42958 0.09082 126 3PZ -0.12851 1.95808 -0.06102 -0.07893 -0.14812 127 4XX -0.29750 0.30698 -0.01351 -0.03304 0.03424 128 4YY 0.16160 0.02887 -0.02730 0.08847 0.08211 129 4ZZ 0.06800 -0.27692 0.06004 -0.10646 -0.12492 130 4XY -0.11785 -0.06284 -0.07081 -0.02209 -0.11474 131 4XZ 0.17887 -0.06638 0.26940 -0.15245 0.11533 132 4YZ -0.20083 -0.17926 0.18807 0.19138 0.01004 133 15 C 1S 0.01981 0.02442 0.00755 0.00435 0.00144 134 2S -0.37205 0.67815 0.09357 -0.05136 -0.07573 135 2PX 0.05001 0.02288 0.05390 -0.07627 0.09677 136 2PY 0.04339 0.11339 0.00153 0.04525 0.01530 137 2PZ -0.13801 0.22837 0.00143 0.02501 -0.00070 138 3S -0.29523 -1.47673 -0.48982 0.12957 -0.11967 139 3PX -0.08830 0.37337 -0.19201 0.05062 0.37992 140 3PY -0.25082 0.50741 0.09309 0.42958 -0.09083 141 3PZ 0.12851 -1.95807 0.06101 0.07893 -0.14810 142 4XX 0.29750 -0.30698 0.01351 0.03304 0.03424 143 4YY -0.16160 -0.02887 0.02730 -0.08847 0.08211 144 4ZZ -0.06801 0.27692 -0.06004 0.10646 -0.12492 145 4XY -0.11785 -0.06285 -0.07081 -0.02209 0.11473 146 4XZ -0.17887 0.06638 -0.26940 0.15244 0.11534 147 4YZ -0.20083 -0.17926 0.18807 0.19138 -0.01004 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.23615 149 2S 0.00000 0.00000 0.00000 0.00000 -0.19113 150 17 H 1S -0.05726 0.49263 -0.13801 0.01222 0.03260 151 2S -0.11372 0.50091 -0.02265 0.10452 -0.06438 152 18 H 1S 0.05726 -0.49263 0.13800 -0.01222 0.03260 153 2S 0.11372 -0.50091 0.02265 -0.10452 -0.06437 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.21557 155 2S 0.00000 0.00000 0.00000 0.00000 0.08328 156 20 H 1S 0.12647 -0.19526 -0.05364 0.17053 -0.17107 157 2S 0.09289 -0.28513 -0.10167 -0.07695 0.12001 158 21 H 1S -0.12647 0.19525 0.05365 -0.17053 -0.17108 159 2S -0.09289 0.28514 0.10167 0.07694 0.12001 160 22 O 1S -0.01492 0.02897 -0.01453 0.00086 -0.02439 161 2S 0.32230 0.00314 0.11332 -0.19748 -0.23316 162 2PX 0.12514 -0.06132 0.03312 -0.06653 0.01455 163 2PY 0.13214 -0.06023 0.07140 -0.01421 -0.00661 164 2PZ -0.02824 0.08094 -0.07507 -0.01299 0.04094 165 3S -0.32588 -0.86895 -0.00404 0.36667 0.95691 166 3PX -0.23209 -0.31560 0.09192 0.26328 0.12130 167 3PY -0.15379 -0.07916 -0.11004 -0.00516 0.27974 168 3PZ 0.05380 -0.21608 0.19270 0.02502 -0.16447 169 4XX -0.03087 0.06542 -0.06033 -0.04324 0.06685 170 4YY 0.03657 0.00500 -0.10665 -0.11504 0.02438 171 4ZZ 0.04118 0.03263 0.13926 0.13443 -0.23110 172 4XY -0.10044 -0.08863 0.14945 0.04236 -0.08115 173 4XZ 0.15960 -0.24974 0.05750 -0.09004 -0.05931 174 4YZ -0.10784 -0.03279 0.30637 0.16446 -0.12360 175 23 O 1S 0.01492 -0.02897 0.01453 -0.00086 -0.02439 176 2S -0.32229 -0.00314 -0.11332 0.19748 -0.23315 177 2PX -0.12514 0.06132 -0.03312 0.06653 0.01455 178 2PY 0.13214 -0.06023 0.07140 -0.01421 0.00661 179 2PZ 0.02824 -0.08094 0.07507 0.01299 0.04094 180 3S 0.32588 0.86895 0.00404 -0.36667 0.95688 181 3PX 0.23209 0.31560 -0.09192 -0.26328 0.12128 182 3PY -0.15378 -0.07916 -0.11004 -0.00516 -0.27973 183 3PZ -0.05380 0.21609 -0.19270 -0.02502 -0.16447 184 4XX 0.03087 -0.06542 0.06033 0.04324 0.06685 185 4YY -0.03657 -0.00500 0.10665 0.11504 0.02439 186 4ZZ -0.04118 -0.03263 -0.13926 -0.13443 -0.23110 187 4XY -0.10044 -0.08863 0.14945 0.04236 0.08115 188 4XZ -0.15960 0.24974 -0.05750 0.09004 -0.05931 189 4YZ -0.10784 -0.03279 0.30637 0.16446 0.12360 156 157 158 159 160 V V V V V Eigenvalues -- 2.37333 2.39139 2.41218 2.44113 2.46297 1 1 C 1S 0.01380 0.01635 -0.01789 0.03176 -0.00599 2 2S -0.12788 -0.01061 -0.03708 0.00331 -0.13793 3 2PX 0.09591 0.10485 -0.07005 -0.02902 0.00026 4 2PY -0.03995 0.06687 0.03235 -0.17967 -0.13264 5 2PZ -0.08710 -0.00580 -0.04940 0.00708 0.02077 6 3S -1.70032 -0.22452 1.26721 0.10700 -0.10988 7 3PX 0.73292 0.22416 -0.60354 -0.39481 -0.13186 8 3PY -0.50954 -0.03764 0.43900 0.06914 0.41766 9 3PZ -0.37142 -0.04616 0.02128 0.12523 0.07263 10 4XX -0.09668 -0.19901 0.10062 0.00187 -0.26900 11 4YY -0.05537 0.00011 0.04962 -0.22236 0.21272 12 4ZZ 0.17354 0.22336 -0.16273 0.26663 -0.00024 13 4XY -0.15777 -0.17965 -0.28144 -0.21255 0.08021 14 4XZ -0.10834 -0.01916 -0.02879 0.17103 0.06380 15 4YZ -0.22348 0.01059 -0.60967 -0.07622 -0.07138 16 2 C 1S -0.01380 0.01635 0.01789 -0.03176 -0.00599 17 2S 0.12789 -0.01061 0.03708 -0.00331 -0.13793 18 2PX -0.09591 0.10485 0.07005 0.02902 0.00026 19 2PY -0.03995 -0.06687 0.03235 -0.17967 0.13264 20 2PZ 0.08710 -0.00580 0.04940 -0.00708 0.02077 21 3S 1.70033 -0.22452 -1.26722 -0.10700 -0.10990 22 3PX -0.73292 0.22416 0.60354 0.39481 -0.13185 23 3PY -0.50953 0.03764 0.43900 0.06914 -0.41765 24 3PZ 0.37142 -0.04616 -0.02128 -0.12523 0.07262 25 4XX 0.09669 -0.19901 -0.10061 -0.00187 -0.26900 26 4YY 0.05536 0.00011 -0.04962 0.22236 0.21272 27 4ZZ -0.17354 0.22336 0.16273 -0.26663 -0.00023 28 4XY -0.15777 0.17965 -0.28145 -0.21255 -0.08021 29 4XZ 0.10833 -0.01916 0.02879 -0.17103 0.06380 30 4YZ -0.22348 -0.01059 -0.60967 -0.07622 0.07138 31 3 C 1S 0.06134 -0.01165 -0.04597 -0.03554 0.01276 32 2S 1.11234 -0.05943 -0.42305 -0.74888 0.15993 33 2PX -0.08416 0.09682 0.12120 -0.13963 0.04842 34 2PY -0.19272 -0.03693 0.01754 0.14684 -0.04258 35 2PZ -0.05551 -0.02763 0.12884 0.02996 0.01876 36 3S -3.28707 0.27189 1.88370 2.40752 -0.66674 37 3PX -0.13374 0.00287 0.07774 -0.25177 0.53299 38 3PY 1.90124 -0.24434 -0.82454 -1.31241 0.63555 39 3PZ -0.24059 -0.27891 0.43455 0.30356 -0.15208 40 4XX 0.04951 0.04144 -0.06774 0.07985 -0.39107 41 4YY 0.04208 -0.23784 -0.05765 -0.05160 0.43128 42 4ZZ -0.25766 0.22540 0.15751 0.09196 -0.04605 43 4XY 0.13958 0.05835 -0.06706 0.13872 -0.23698 44 4XZ 0.02976 -0.24968 -0.02805 0.04832 -0.07576 45 4YZ 0.09757 0.31308 -0.02352 -0.08241 0.15854 46 4 C 1S -0.09669 0.00243 0.06685 0.03350 -0.00924 47 2S -0.74024 0.08107 0.57682 -0.15924 0.22423 48 2PX 0.03373 -0.01575 -0.01418 0.03233 0.00356 49 2PY -0.04807 -0.04903 0.06833 0.09199 -0.01737 50 2PZ -0.10261 0.01123 0.03312 0.15898 -0.09142 51 3S 4.31608 -0.05327 -2.88414 -1.22201 0.09692 52 3PX -0.29035 0.05423 0.28424 -0.75420 -0.05323 53 3PY -1.32828 0.07945 0.63513 0.24931 0.00791 54 3PZ -1.13022 0.01832 0.96827 0.30552 -0.10265 55 4XX -0.20182 0.06129 0.27554 0.33457 -0.04145 56 4YY 0.17890 -0.07859 -0.15195 -0.24570 -0.09972 57 4ZZ 0.04434 0.01651 -0.14578 0.02759 0.04989 58 4XY -0.02125 -0.04973 0.08489 -0.19305 -0.04334 59 4XZ -0.01437 -0.29085 0.17948 -0.26488 0.04117 60 4YZ 0.35849 0.06350 0.08240 0.12603 -0.01358 61 5 C 1S 0.09669 0.00243 -0.06685 -0.03350 -0.00925 62 2S 0.74024 0.08107 -0.57682 0.15924 0.22422 63 2PX -0.03373 -0.01575 0.01418 -0.03233 0.00356 64 2PY -0.04808 0.04903 0.06833 0.09199 0.01738 65 2PZ 0.10261 0.01123 -0.03312 -0.15898 -0.09142 66 3S -4.31607 -0.05328 2.88415 1.22201 0.09697 67 3PX 0.29035 0.05423 -0.28425 0.75420 -0.05324 68 3PY -1.32828 -0.07945 0.63513 0.24932 -0.00790 69 3PZ 1.13021 0.01832 -0.96827 -0.30551 -0.10266 70 4XX 0.20182 0.06128 -0.27554 -0.33457 -0.04145 71 4YY -0.17890 -0.07859 0.15195 0.24570 -0.09972 72 4ZZ -0.04434 0.01651 0.14578 -0.02759 0.04989 73 4XY -0.02125 0.04973 0.08489 -0.19305 0.04334 74 4XZ 0.01435 -0.29085 -0.17948 0.26488 0.04117 75 4YZ 0.35849 -0.06350 0.08240 0.12603 0.01358 76 6 C 1S -0.06134 -0.01165 0.04597 0.03553 0.01276 77 2S -1.11234 -0.05943 0.42305 0.74888 0.15994 78 2PX 0.08416 0.09682 -0.12120 0.13963 0.04842 79 2PY -0.19272 0.03693 0.01754 0.14684 0.04258 80 2PZ 0.05551 -0.02763 -0.12884 -0.02996 0.01876 81 3S 3.28705 0.27187 -1.88370 -2.40752 -0.66678 82 3PX 0.13373 0.00287 -0.07774 0.25177 0.53300 83 3PY 1.90122 0.24433 -0.82454 -1.31241 -0.63556 84 3PZ 0.24060 -0.27891 -0.43456 -0.30357 -0.15209 85 4XX -0.04951 0.04143 0.06774 -0.07985 -0.39107 86 4YY -0.04207 -0.23784 0.05765 0.05160 0.43128 87 4ZZ 0.25766 0.22540 -0.15751 -0.09197 -0.04605 88 4XY 0.13957 -0.05835 -0.06706 0.13872 0.23698 89 4XZ -0.02977 -0.24968 0.02805 -0.04832 -0.07575 90 4YZ 0.09757 -0.31309 -0.02352 -0.08240 -0.15853 91 7 H 1S -0.06491 -0.06039 -0.00475 0.06802 0.18213 92 2S -0.19334 -0.05738 0.14897 0.13617 0.07588 93 8 H 1S 0.06491 -0.06039 0.00475 -0.06802 0.18213 94 2S 0.19334 -0.05738 -0.14897 -0.13617 0.07588 95 9 H 1S -0.10279 0.17016 0.02205 0.07235 -0.29090 96 2S -0.35124 0.01368 0.11369 0.25876 -0.12505 97 10 H 1S -0.16330 0.08760 -0.08048 0.22629 0.01339 98 2S 0.11888 -0.02988 -0.05662 0.19215 0.01587 99 11 H 1S 0.16331 0.08760 0.08048 -0.22629 0.01339 100 2S -0.11887 -0.02988 0.05662 -0.19215 0.01588 101 12 H 1S 0.10279 0.17016 -0.02205 -0.07235 -0.29090 102 2S 0.35124 0.01368 -0.11369 -0.25876 -0.12506 103 13 C 1S 0.00000 0.00648 0.00000 0.00000 -0.00014 104 2S 0.00000 0.07473 0.00000 0.00000 0.14723 105 2PX 0.00000 -0.01340 0.00000 0.00000 0.07257 106 2PY -0.03272 0.00000 -0.02080 0.07928 0.00000 107 2PZ 0.00000 0.01052 0.00000 0.00000 -0.05647 108 3S -0.00001 -0.21412 0.00000 0.00000 0.12901 109 3PX -0.00001 -0.19726 0.00000 0.00000 -0.18024 110 3PY -0.01388 0.00000 0.02697 0.03880 0.00000 111 3PZ 0.00000 0.02285 0.00000 0.00000 -0.03542 112 4XX 0.00001 -0.28153 0.00000 0.00000 0.29481 113 4YY 0.00000 -0.11846 0.00000 0.00000 0.04978 114 4ZZ -0.00001 0.38754 0.00000 0.00000 -0.35981 115 4XY -0.13537 0.00000 -0.11434 0.15134 0.00000 116 4XZ 0.00000 0.10015 0.00000 0.00000 0.08861 117 4YZ -0.12398 0.00000 -0.20460 0.13383 0.00000 118 14 C 1S -0.03697 0.00995 0.04170 -0.03137 -0.03536 119 2S -0.52530 -0.30790 0.38933 -0.53082 -0.01838 120 2PX -0.22380 -0.08378 0.14403 0.17669 0.01951 121 2PY -0.00608 -0.10926 -0.04919 -0.01968 -0.10350 122 2PZ -0.12738 -0.02428 0.04874 -0.09067 0.06738 123 3S 0.98010 0.11426 -1.25525 2.23677 0.76552 124 3PX -0.44386 -0.12839 -0.02173 0.20413 0.08039 125 3PY 0.41206 0.07839 -0.51348 0.65471 0.02369 126 3PZ 0.71070 0.29050 -0.40700 1.34070 0.67236 127 4XX -0.07549 -0.10276 0.06421 -0.13040 -0.13527 128 4YY 0.04106 0.18657 -0.10671 -0.03834 -0.09618 129 4ZZ 0.14598 0.07670 0.00388 0.26903 0.20178 130 4XY 0.13083 0.00514 0.13123 0.02518 -0.07952 131 4XZ 0.06344 -0.16078 0.00945 -0.06539 0.00838 132 4YZ 0.25596 -0.19557 -0.06907 -0.02471 -0.20194 133 15 C 1S 0.03697 0.00995 -0.04170 0.03137 -0.03536 134 2S 0.52530 -0.30789 -0.38933 0.53082 -0.01838 135 2PX 0.22380 -0.08378 -0.14403 -0.17669 0.01951 136 2PY -0.00608 0.10926 -0.04919 -0.01968 0.10350 137 2PZ 0.12738 -0.02428 -0.04874 0.09067 0.06738 138 3S -0.98010 0.11424 1.25524 -2.23678 0.76552 139 3PX 0.44387 -0.12840 0.02173 -0.20413 0.08038 140 3PY 0.41206 -0.07839 -0.51348 0.65472 -0.02370 141 3PZ -0.71070 0.29049 0.40700 -1.34070 0.67237 142 4XX 0.07549 -0.10276 -0.06421 0.13040 -0.13527 143 4YY -0.04106 0.18656 0.10671 0.03834 -0.09618 144 4ZZ -0.14598 0.07670 -0.00388 -0.26903 0.20178 145 4XY 0.13084 -0.00514 0.13123 0.02518 0.07952 146 4XZ -0.06344 -0.16079 -0.00945 0.06539 0.00838 147 4YZ 0.25596 0.19557 -0.06907 -0.02471 0.20193 148 16 H 1S 0.00001 -0.19025 0.00000 0.00000 0.21576 149 2S 0.00000 0.10723 0.00000 0.00000 -0.12622 150 17 H 1S -0.14028 0.07951 0.07400 -0.03113 0.01950 151 2S 0.33195 0.09834 -0.19710 0.38775 0.21907 152 18 H 1S 0.14028 0.07951 -0.07400 0.03113 0.01950 153 2S -0.33196 0.09833 0.19710 -0.38775 0.21907 154 19 H 1S -0.00001 0.07632 0.00000 0.00000 -0.22862 155 2S 0.00000 -0.10002 0.00000 0.00000 -0.03232 156 20 H 1S -0.27661 -0.14078 0.20232 -0.33691 -0.02405 157 2S -0.09598 0.10177 0.08034 -0.12402 0.07956 158 21 H 1S 0.27660 -0.14078 -0.20232 0.33691 -0.02405 159 2S 0.09598 0.10177 -0.08034 0.12402 0.07956 160 22 O 1S 0.01145 -0.00325 -0.00831 0.00931 0.01153 161 2S 0.29402 0.11181 -0.12816 -0.11014 0.21052 162 2PX 0.07249 0.00217 -0.03411 -0.03326 0.03961 163 2PY 0.02418 0.02596 -0.02397 -0.04442 0.03011 164 2PZ -0.04134 0.02456 0.04935 0.02625 0.01926 165 3S -0.94356 -0.20019 0.46382 -0.23806 -0.62586 166 3PX -0.40973 -0.15913 0.15200 -0.13526 -0.23986 167 3PY -0.15681 -0.00194 0.15697 0.07067 -0.15805 168 3PZ 0.09278 0.00822 -0.09505 -0.12258 -0.12928 169 4XX -0.03417 -0.29025 0.11565 -0.20042 -0.19941 170 4YY 0.10940 0.06331 0.04404 0.06566 0.06575 171 4ZZ 0.03382 0.21903 -0.23638 0.18954 0.23424 172 4XY -0.10539 0.12765 0.02114 0.07833 -0.12389 173 4XZ 0.04407 -0.14214 0.03677 -0.32787 -0.06124 174 4YZ -0.10139 0.09906 -0.12941 -0.01389 -0.23516 175 23 O 1S -0.01146 -0.00325 0.00831 -0.00931 0.01153 176 2S -0.29402 0.11181 0.12816 0.11014 0.21052 177 2PX -0.07249 0.00217 0.03411 0.03326 0.03961 178 2PY 0.02418 -0.02596 -0.02397 -0.04442 -0.03011 179 2PZ 0.04134 0.02456 -0.04935 -0.02625 0.01926 180 3S 0.94359 -0.20018 -0.46381 0.23806 -0.62587 181 3PX 0.40973 -0.15912 -0.15200 0.13527 -0.23986 182 3PY -0.15682 0.00194 0.15697 0.07067 0.15805 183 3PZ -0.09278 0.00822 0.09505 0.12258 -0.12928 184 4XX 0.03417 -0.29025 -0.11565 0.20042 -0.19941 185 4YY -0.10940 0.06331 -0.04404 -0.06566 0.06575 186 4ZZ -0.03383 0.21904 0.23638 -0.18954 0.23424 187 4XY -0.10538 -0.12765 0.02114 0.07833 0.12389 188 4XZ -0.04407 -0.14214 -0.03677 0.32787 -0.06125 189 4YZ -0.10138 -0.09906 -0.12942 -0.01389 0.23516 161 162 163 164 165 V V V V V Eigenvalues -- 2.46832 2.48841 2.54483 2.57271 2.62352 1 1 C 1S 0.02354 -0.00305 -0.02557 -0.05145 0.02070 2 2S -0.05012 0.06299 -0.22418 -0.47916 0.10131 3 2PX 0.11901 -0.02336 -0.01822 0.07146 0.05333 4 2PY 0.07835 0.02741 -0.01436 0.09943 0.04604 5 2PZ -0.06700 0.00718 0.02851 -0.04542 -0.03700 6 3S -0.34146 0.33831 2.56336 2.28133 -0.47874 7 3PX 0.30519 -0.34222 -1.17637 -0.89481 0.32591 8 3PY -0.15657 -0.20335 0.91216 0.93871 -0.01554 9 3PZ -0.16345 0.05072 0.66662 0.36822 -0.15219 10 4XX -0.03626 0.00967 0.11207 0.13387 -0.13228 11 4YY 0.03643 0.02019 0.00097 0.17069 0.05496 12 4ZZ 0.06884 -0.04455 -0.08800 -0.24333 0.05597 13 4XY -0.13687 -0.02742 0.04668 -0.18154 -0.08148 14 4XZ 0.07716 -0.03111 -0.11977 -0.23889 0.11126 15 4YZ 0.06611 -0.28488 0.17633 -0.02697 0.01916 16 2 C 1S 0.02354 0.00305 0.02557 0.05145 0.02070 17 2S -0.05012 -0.06299 0.22418 0.47916 0.10131 18 2PX 0.11902 0.02335 0.01822 -0.07146 0.05333 19 2PY -0.07835 0.02741 -0.01436 0.09943 -0.04604 20 2PZ -0.06700 -0.00718 -0.02851 0.04542 -0.03700 21 3S -0.34148 -0.33831 -2.56336 -2.28133 -0.47875 22 3PX 0.30520 0.34222 1.17637 0.89481 0.32591 23 3PY 0.15658 -0.20335 0.91217 0.93872 0.01555 24 3PZ -0.16345 -0.05072 -0.66662 -0.36822 -0.15219 25 4XX -0.03626 -0.00967 -0.11207 -0.13387 -0.13228 26 4YY 0.03642 -0.02018 -0.00098 -0.17069 0.05496 27 4ZZ 0.06884 0.04455 0.08800 0.24333 0.05597 28 4XY 0.13686 -0.02742 0.04668 -0.18154 0.08148 29 4XZ 0.07716 0.03111 0.11977 0.23889 0.11126 30 4YZ -0.06612 -0.28488 0.17633 -0.02698 -0.01916 31 3 C 1S -0.03475 -0.00787 -0.08500 -0.00526 -0.01101 32 2S -0.16780 -0.25327 -0.73169 0.47331 -0.10689 33 2PX 0.02348 -0.01172 -0.01204 0.14173 0.09983 34 2PY 0.00352 0.04260 0.04393 -0.11099 0.01943 35 2PZ -0.00675 -0.06066 -0.11462 -0.00918 0.00660 36 3S 0.99743 0.64812 3.52417 -0.74552 0.45623 37 3PX 0.01905 0.68479 -0.29203 0.37992 0.31599 38 3PY -0.88579 -0.47806 -1.63681 0.47685 -0.37986 39 3PZ 0.18494 0.28229 -0.17702 -0.02903 0.17076 40 4XX 0.23139 0.00030 0.03050 0.01602 -0.07094 41 4YY -0.53145 0.08696 -0.13718 -0.18921 -0.07037 42 4ZZ 0.30228 -0.01651 0.15956 0.00501 0.16071 43 4XY -0.08658 -0.01424 0.06895 -0.16707 -0.25170 44 4XZ -0.09554 -0.00295 0.05629 -0.01593 -0.20393 45 4YZ -0.01093 -0.00271 0.22625 0.05096 -0.03153 46 4 C 1S 0.02490 0.00741 -0.01556 -0.03204 0.00733 47 2S -0.06723 0.19387 -0.28067 -0.06135 -0.18679 48 2PX -0.01188 0.02815 0.01514 -0.03254 0.02495 49 2PY -0.04431 -0.01461 -0.06256 -0.08797 0.02071 50 2PZ 0.13599 0.00952 0.16742 -0.02220 0.10837 51 3S -0.51318 -0.85924 -0.11857 1.05022 -0.15570 52 3PX 0.01768 -0.97705 -0.16068 0.22530 -0.16756 53 3PY 0.02441 0.13866 -0.41679 -0.55552 -0.10147 54 3PZ 0.28333 0.14501 0.02452 -0.24281 -0.00264 55 4XX 0.17722 -0.04733 -0.03420 -0.14668 0.10095 56 4YY 0.06941 0.04034 0.16217 0.25763 0.03627 57 4ZZ -0.15616 -0.05342 -0.08460 -0.16251 -0.05958 58 4XY 0.01310 -0.38285 -0.04050 -0.18768 -0.00137 59 4XZ 0.03192 -0.39847 -0.08616 -0.18475 0.08333 60 4YZ 0.09646 -0.18558 0.30445 0.17083 0.06243 61 5 C 1S 0.02490 -0.00741 0.01556 0.03204 0.00733 62 2S -0.06724 -0.19387 0.28067 0.06135 -0.18679 63 2PX -0.01188 -0.02815 -0.01514 0.03254 0.02495 64 2PY 0.04431 -0.01461 -0.06256 -0.08797 -0.02071 65 2PZ 0.13599 -0.00952 -0.16742 0.02220 0.10837 66 3S -0.51312 0.85924 0.11857 -1.05022 -0.15572 67 3PX 0.01768 0.97705 0.16068 -0.22530 -0.16755 68 3PY -0.02440 0.13867 -0.41679 -0.55552 0.10146 69 3PZ 0.28331 -0.14501 -0.02452 0.24280 -0.00263 70 4XX 0.17722 0.04733 0.03420 0.14668 0.10096 71 4YY 0.06941 -0.04035 -0.16217 -0.25763 0.03627 72 4ZZ -0.15616 0.05342 0.08460 0.16252 -0.05958 73 4XY -0.01310 -0.38286 -0.04050 -0.18768 0.00137 74 4XZ 0.03193 0.39846 0.08616 0.18475 0.08333 75 4YZ -0.09646 -0.18558 0.30445 0.17083 -0.06243 76 6 C 1S -0.03475 0.00787 0.08500 0.00526 -0.01101 77 2S -0.16779 0.25327 0.73169 -0.47331 -0.10689 78 2PX 0.02348 0.01172 0.01204 -0.14173 0.09983 79 2PY -0.00351 0.04260 0.04393 -0.11099 -0.01943 80 2PZ -0.00675 0.06066 0.11462 0.00918 0.00661 81 3S 0.99740 -0.64813 -3.52417 0.74552 0.45623 82 3PX 0.01904 -0.68479 0.29203 -0.37992 0.31599 83 3PY 0.88578 -0.47807 -1.63681 0.47684 0.37986 84 3PZ 0.18494 -0.28229 0.17701 0.02903 0.17076 85 4XX 0.23139 -0.00030 -0.03050 -0.01602 -0.07094 86 4YY -0.53145 -0.08695 0.13717 0.18921 -0.07037 87 4ZZ 0.30227 0.01651 -0.15956 -0.00501 0.16072 88 4XY 0.08658 -0.01424 0.06895 -0.16707 0.25170 89 4XZ -0.09554 0.00295 -0.05629 0.01593 -0.20393 90 4YZ 0.01092 -0.00271 0.22626 0.05096 0.03152 91 7 H 1S -0.09219 0.03074 0.00273 -0.14212 0.00540 92 2S -0.09011 0.01472 0.40858 0.38258 -0.10185 93 8 H 1S -0.09219 -0.03074 -0.00273 0.14212 0.00540 94 2S -0.09011 -0.01472 -0.40858 -0.38258 -0.10185 95 9 H 1S 0.37614 -0.01556 0.06879 0.06011 0.05963 96 2S 0.16682 0.07591 0.27296 -0.07362 0.11060 97 10 H 1S -0.05209 0.52715 0.03186 0.07535 -0.03517 98 2S 0.00414 0.12701 0.18891 -0.09604 0.10723 99 11 H 1S -0.05209 -0.52715 -0.03186 -0.07535 -0.03517 100 2S 0.00414 -0.12701 -0.18891 0.09604 0.10723 101 12 H 1S 0.37614 0.01556 -0.06879 -0.06011 0.05963 102 2S 0.16682 -0.07591 -0.27296 0.07362 0.11060 103 13 C 1S -0.02164 0.00000 0.00000 0.00000 0.05618 104 2S -0.04377 0.00000 0.00000 0.00000 -0.48635 105 2PX 0.05040 0.00000 0.00000 0.00000 -0.36407 106 2PY 0.00000 -0.04607 0.08051 -0.13268 0.00000 107 2PZ -0.08102 0.00000 0.00000 0.00000 0.34423 108 3S 0.66121 -0.00001 0.00000 0.00000 -1.60130 109 3PX 0.35447 0.00000 0.00000 0.00000 -0.61674 110 3PY 0.00000 0.00912 0.12168 -0.30596 0.00000 111 3PZ 0.02436 0.00000 0.00000 0.00000 0.44260 112 4XX 0.55657 0.00000 0.00000 0.00000 -0.07515 113 4YY 0.00154 0.00000 0.00000 0.00000 0.19167 114 4ZZ -0.57072 0.00000 0.00000 0.00000 0.01556 115 4XY 0.00000 0.00719 0.22799 -0.08699 0.00000 116 4XZ -0.04441 0.00000 0.00000 0.00000 0.48427 117 4YZ 0.00000 -0.02617 -0.06490 0.39488 0.00000 118 14 C 1S 0.00750 -0.04660 -0.04937 0.07486 -0.00433 119 2S 0.11644 0.03340 -0.56523 0.80682 0.19357 120 2PX -0.12912 -0.05906 0.25436 -0.01825 0.12115 121 2PY 0.06978 0.09607 0.04520 -0.14472 0.07487 122 2PZ 0.01073 0.04843 -0.05103 0.05657 0.03477 123 3S -0.29230 1.28125 2.76227 -3.47823 -0.30470 124 3PX -0.03845 -0.55809 0.72077 -0.51632 0.44584 125 3PY -0.16544 1.07908 0.54611 -1.34835 -0.29582 126 3PZ -0.26180 0.01692 0.97163 -0.41832 -0.38724 127 4XX -0.08397 0.02808 0.15624 0.12741 -0.08190 128 4YY -0.04127 0.29169 0.17674 -0.41281 -0.03711 129 4ZZ 0.13414 -0.42604 -0.27461 0.16877 0.06202 130 4XY -0.00762 -0.05255 0.24255 -0.13263 0.04106 131 4XZ -0.12912 -0.00922 0.40164 -0.11672 0.38764 132 4YZ 0.09729 0.17723 -0.12110 -0.28979 -0.02047 133 15 C 1S 0.00750 0.04660 0.04937 -0.07486 -0.00433 134 2S 0.11643 -0.03340 0.56524 -0.80682 0.19358 135 2PX -0.12912 0.05906 -0.25436 0.01825 0.12115 136 2PY -0.06978 0.09607 0.04520 -0.14472 -0.07487 137 2PZ 0.01073 -0.04843 0.05103 -0.05657 0.03477 138 3S -0.29228 -1.28125 -2.76227 3.47823 -0.30470 139 3PX -0.03845 0.55809 -0.72077 0.51632 0.44584 140 3PY 0.16544 1.07908 0.54612 -1.34835 0.29582 141 3PZ -0.26178 -0.01691 -0.97164 0.41832 -0.38724 142 4XX -0.08397 -0.02808 -0.15624 -0.12741 -0.08191 143 4YY -0.04127 -0.29169 -0.17674 0.41281 -0.03711 144 4ZZ 0.13414 0.42604 0.27461 -0.16877 0.06202 145 4XY 0.00762 -0.05255 0.24256 -0.13263 -0.04106 146 4XZ -0.12912 0.00922 -0.40165 0.11672 0.38764 147 4YZ -0.09729 0.17723 -0.12110 -0.28979 0.02047 148 16 H 1S 0.22577 0.00000 0.00000 0.00000 0.09763 149 2S -0.25600 0.00000 0.00000 0.00000 -0.00937 150 17 H 1S -0.13135 0.06920 0.13024 0.21270 -0.09698 151 2S -0.03516 0.00468 0.07901 -0.08430 -0.08702 152 18 H 1S -0.13135 -0.06920 -0.13024 -0.21270 -0.09698 153 2S -0.03515 -0.00468 -0.07902 0.08430 -0.08702 154 19 H 1S -0.26815 0.00000 0.00000 0.00000 0.03570 155 2S 0.18002 0.00000 0.00000 0.00000 0.01269 156 20 H 1S -0.01891 -0.35230 -0.08936 -0.13742 -0.02757 157 2S 0.04158 -0.08404 0.07932 0.24129 0.01571 158 21 H 1S -0.01891 0.35230 0.08937 0.13742 -0.02757 159 2S 0.04158 0.08404 -0.07932 -0.24129 0.01571 160 22 O 1S 0.00400 0.00812 0.00140 0.02002 -0.03886 161 2S 0.13015 0.16916 -0.26856 0.04654 -0.69622 162 2PX 0.02158 -0.00430 -0.07583 -0.01559 0.02738 163 2PY 0.01778 0.05627 -0.05684 -0.05201 -0.08670 164 2PZ 0.01365 -0.04620 0.01580 -0.02958 -0.04792 165 3S -0.35040 -0.57112 0.27907 -0.18297 2.21712 166 3PX -0.04124 -0.10971 0.04099 0.21164 0.15934 167 3PY -0.16763 -0.26979 0.29110 -0.02464 0.99612 168 3PZ -0.12951 0.20688 0.00193 -0.00851 0.17230 169 4XX 0.03563 0.12986 0.06860 -0.10664 -0.15159 170 4YY -0.02186 -0.05101 0.19690 -0.11832 0.45111 171 4ZZ -0.00042 -0.01002 -0.21885 0.28692 -0.45774 172 4XY -0.21982 -0.10015 0.27926 0.13023 0.02783 173 4XZ 0.02576 0.22182 0.01158 0.08816 0.00253 174 4YZ -0.29966 0.10960 0.05166 0.01924 0.18680 175 23 O 1S 0.00400 -0.00812 -0.00140 -0.02002 -0.03886 176 2S 0.13015 -0.16917 0.26856 -0.04653 -0.69622 177 2PX 0.02158 0.00430 0.07583 0.01559 0.02738 178 2PY -0.01778 0.05627 -0.05684 -0.05201 0.08670 179 2PZ 0.01365 0.04620 -0.01580 0.02958 -0.04792 180 3S -0.35041 0.57113 -0.27907 0.18296 2.21713 181 3PX -0.04124 0.10971 -0.04099 -0.21164 0.15935 182 3PY 0.16763 -0.26979 0.29110 -0.02464 -0.99612 183 3PZ -0.12951 -0.20687 -0.00193 0.00851 0.17230 184 4XX 0.03563 -0.12986 -0.06860 0.10664 -0.15159 185 4YY -0.02186 0.05101 -0.19690 0.11832 0.45111 186 4ZZ -0.00042 0.01001 0.21885 -0.28692 -0.45774 187 4XY 0.21982 -0.10015 0.27926 0.13023 -0.02783 188 4XZ 0.02575 -0.22182 -0.01158 -0.08816 0.00253 189 4YZ 0.29966 0.10959 0.05166 0.01924 -0.18679 166 167 168 169 170 V V V V V Eigenvalues -- 2.67004 2.67646 2.69544 2.70684 2.72707 1 1 C 1S -0.06726 0.02057 -0.03320 -0.03452 -0.02409 2 2S -0.28462 0.07992 -0.43995 -0.14458 -0.15251 3 2PX -0.04398 0.05873 0.07003 -0.12300 -0.05360 4 2PY 0.10912 0.03693 0.11820 -0.10623 -0.07869 5 2PZ 0.02175 -0.03182 -0.02379 0.07039 0.03740 6 3S 3.64119 -0.53019 2.26515 0.77399 2.23597 7 3PX -1.51350 0.31060 -0.78751 -0.39837 -1.05273 8 3PY 1.18212 0.06689 1.12990 -0.15442 0.76004 9 3PZ 0.79839 -0.10869 0.44079 0.25359 0.62669 10 4XX 0.19246 -0.07546 -0.00094 0.15084 -0.03635 11 4YY 0.18346 0.05522 0.23801 -0.02521 -0.12036 12 4ZZ -0.39281 0.00702 -0.08172 -0.07541 0.11940 13 4XY -0.00276 -0.06393 -0.21720 0.21012 -0.15256 14 4XZ -0.23698 0.16486 -0.18955 -0.26699 -0.22582 15 4YZ 0.19753 0.04137 0.07640 -0.13186 -0.11111 16 2 C 1S 0.06726 0.02057 0.03320 -0.03452 0.02409 17 2S 0.28461 0.07994 0.43995 -0.14458 0.15251 18 2PX 0.04398 0.05873 -0.07003 -0.12300 0.05359 19 2PY 0.10913 -0.03693 0.11820 0.10623 -0.07869 20 2PZ -0.02175 -0.03182 0.02379 0.07039 -0.03740 21 3S -3.64117 -0.53032 -2.26515 0.77402 -2.23596 22 3PX 1.51349 0.31066 0.78750 -0.39838 1.05273 23 3PY 1.18213 -0.06684 1.12990 0.15441 0.76005 24 3PZ -0.79838 -0.10872 -0.44078 0.25360 -0.62669 25 4XX -0.19246 -0.07547 0.00094 0.15084 0.03635 26 4YY -0.18347 0.05521 -0.23801 -0.02521 0.12036 27 4ZZ 0.39281 0.00703 0.08172 -0.07541 -0.11940 28 4XY -0.00277 0.06393 -0.21720 -0.21011 -0.15257 29 4XZ 0.23697 0.16487 0.18955 -0.26700 0.22582 30 4YZ 0.19753 -0.04137 0.07640 0.13187 -0.11110 31 3 C 1S -0.03675 -0.00809 -0.00361 -0.00264 -0.06068 32 2S -0.63173 -0.06612 0.26686 -0.07250 -0.88294 33 2PX 0.18141 -0.04770 0.02040 -0.17783 0.01724 34 2PY 0.06955 0.00966 -0.08856 0.02259 0.12390 35 2PZ -0.05419 -0.23733 -0.07747 0.04803 -0.09093 36 3S 2.33548 0.38885 0.24514 0.07215 3.15859 37 3PX 0.37875 -0.06534 0.13700 -0.72647 -0.04625 38 3PY -1.37178 -0.24022 0.02954 -0.01890 -1.78284 39 3PZ -0.30308 -0.88193 0.14546 0.23425 0.24400 40 4XX -0.04513 0.47138 -0.01058 -0.23951 0.28822 41 4YY 0.12230 -0.02025 -0.16430 -0.04605 0.04573 42 4ZZ 0.08644 -0.43621 0.04043 0.30537 -0.12724 43 4XY -0.09510 -0.00782 -0.22395 0.38642 -0.08109 44 4XZ -0.31313 0.22123 0.11344 0.46632 0.12520 45 4YZ 0.15966 0.45762 0.01497 -0.05846 -0.16095 46 4 C 1S 0.01202 -0.04877 -0.00205 0.01516 -0.02353 47 2S -0.16522 -0.20568 -0.29169 0.00762 -0.03326 48 2PX -0.01582 0.04139 -0.00366 0.03815 -0.00560 49 2PY 0.02044 0.09683 0.07572 -0.02344 -0.17203 50 2PZ 0.10826 -0.11126 0.02927 0.07899 0.11979 51 3S -0.57953 0.87378 0.47758 -0.33682 -0.53624 52 3PX 0.14038 -0.12853 -0.01625 -0.17207 -0.00780 53 3PY 0.22815 0.10054 -0.10686 -0.08245 -0.35215 54 3PZ 0.03249 -0.61016 -0.21806 0.13295 0.46649 55 4XX 0.10730 -0.29469 0.20138 0.11724 -0.32087 56 4YY -0.07684 -0.13155 -0.29114 0.02612 0.55333 57 4ZZ 0.06367 0.40448 0.17633 -0.12066 -0.28051 58 4XY -0.02558 -0.01161 -0.00470 -0.04782 0.02526 59 4XZ -0.18858 0.01345 0.17844 0.07255 0.07671 60 4YZ 0.04325 -0.24993 0.22834 0.09638 -0.22525 61 5 C 1S -0.01202 -0.04877 0.00205 0.01516 0.02353 62 2S 0.16522 -0.20566 0.29169 0.00762 0.03326 63 2PX 0.01582 0.04139 0.00366 0.03815 0.00560 64 2PY 0.02045 -0.09683 0.07572 0.02344 -0.17203 65 2PZ -0.10825 -0.11126 -0.02927 0.07899 -0.11979 66 3S 0.57950 0.87377 -0.47758 -0.33684 0.53624 67 3PX -0.14038 -0.12853 0.01625 -0.17206 0.00780 68 3PY 0.22816 -0.10054 -0.10686 0.08245 -0.35215 69 3PZ -0.03247 -0.61015 0.21806 0.13296 -0.46649 70 4XX -0.10729 -0.29469 -0.20138 0.11724 0.32087 71 4YY 0.07685 -0.13155 0.29114 0.02612 -0.55332 72 4ZZ -0.06368 0.40447 -0.17633 -0.12066 0.28051 73 4XY -0.02558 0.01160 -0.00470 0.04782 0.02526 74 4XZ 0.18858 0.01346 -0.17844 0.07255 -0.07671 75 4YZ 0.04325 0.24994 0.22834 -0.09637 -0.22526 76 6 C 1S 0.03675 -0.00808 0.00361 -0.00264 0.06068 77 2S 0.63173 -0.06611 -0.26686 -0.07251 0.88294 78 2PX -0.18141 -0.04771 -0.02039 -0.17783 -0.01724 79 2PY 0.06955 -0.00966 -0.08856 -0.02259 0.12390 80 2PZ 0.05420 -0.23733 0.07747 0.04803 0.09093 81 3S -2.33549 0.38879 -0.24514 0.07218 -3.15859 82 3PX -0.37875 -0.06535 -0.13700 -0.72646 0.04624 83 3PY -1.37178 0.24019 0.02953 0.01892 -1.78284 84 3PZ 0.30309 -0.88192 -0.14545 0.23425 -0.24401 85 4XX 0.04511 0.47138 0.01058 -0.23951 -0.28822 86 4YY -0.12230 -0.02024 0.16430 -0.04605 -0.04573 87 4ZZ -0.08642 -0.43622 -0.04043 0.30536 0.12724 88 4XY -0.09510 0.00781 -0.22395 -0.38642 -0.08109 89 4XZ 0.31313 0.22124 -0.11344 0.46632 -0.12520 90 4YZ 0.15968 -0.45761 0.01498 0.05846 -0.16095 91 7 H 1S -0.10620 0.02613 -0.10726 -0.00132 -0.01038 92 2S 0.52985 -0.07335 0.40602 0.09141 0.36661 93 8 H 1S 0.10620 0.02613 0.10726 -0.00132 0.01038 94 2S -0.52985 -0.07337 -0.40602 0.09141 -0.36661 95 9 H 1S -0.00585 0.02221 0.05818 0.01587 0.03622 96 2S 0.29142 0.07437 -0.19389 0.00466 0.45442 97 10 H 1S 0.03487 0.05086 -0.19329 0.01043 0.10034 98 2S -0.03613 0.13634 0.08435 0.12404 0.00057 99 11 H 1S -0.03487 0.05086 0.19329 0.01043 -0.10034 100 2S 0.03613 0.13634 -0.08435 0.12404 -0.00057 101 12 H 1S 0.00585 0.02221 -0.05818 0.01587 -0.03622 102 2S -0.29143 0.07437 0.19389 0.00467 -0.45442 103 13 C 1S 0.00000 0.01392 0.00000 0.02813 0.00000 104 2S 0.00000 0.01995 0.00000 -0.11688 0.00000 105 2PX 0.00000 -0.07460 0.00000 -0.15429 0.00000 106 2PY 0.17252 0.00000 0.20984 0.00000 0.37466 107 2PZ 0.00000 0.08452 0.00000 0.13342 0.00000 108 3S 0.00001 -0.68503 0.00000 -0.97699 -0.00001 109 3PX 0.00000 -0.37041 0.00000 -0.27925 0.00000 110 3PY 0.08960 0.00000 0.26127 0.00000 0.38072 111 3PZ 0.00000 0.20958 0.00000 0.32671 0.00000 112 4XX 0.00000 0.09027 0.00000 0.13827 0.00000 113 4YY 0.00000 0.03207 0.00000 -0.09903 0.00000 114 4ZZ 0.00000 -0.15161 0.00000 0.02045 0.00000 115 4XY -0.06786 0.00000 0.19558 0.00000 0.28604 116 4XZ 0.00000 0.20870 0.00000 0.24272 0.00000 117 4YZ -0.24948 0.00000 -0.14928 0.00000 -0.30023 118 14 C 1S 0.03020 0.04438 -0.03653 0.04844 -0.01588 119 2S -0.06154 0.16485 -0.23078 0.09002 -0.16005 120 2PX 0.15606 -0.01178 -0.02684 0.04949 0.21513 121 2PY -0.02067 0.10858 0.14649 0.11514 0.00750 122 2PZ -0.05175 -0.04772 -0.08641 -0.09517 -0.00756 123 3S 0.09392 -1.11706 1.30766 -0.99242 1.29143 124 3PX 0.20559 -0.14826 -0.55249 -0.02067 0.34826 125 3PY 0.16359 0.08516 0.87157 0.01460 0.33020 126 3PZ 0.05601 -0.57153 0.82671 -0.28797 0.72279 127 4XX -0.06204 -0.24779 -0.15362 -0.42242 -0.17318 128 4YY -0.19560 0.12578 0.52100 0.15769 0.03043 129 4ZZ 0.31985 0.12890 -0.32565 0.31076 0.15849 130 4XY -0.08912 0.13413 -0.35764 0.10044 -0.19091 131 4XZ 0.00529 -0.16539 -0.10981 -0.09432 0.18245 132 4YZ 0.41392 0.17559 -0.06155 0.04529 -0.03900 133 15 C 1S -0.03020 0.04438 0.03653 0.04844 0.01588 134 2S 0.06154 0.16486 0.23078 0.09002 0.16005 135 2PX -0.15606 -0.01178 0.02684 0.04950 -0.21513 136 2PY -0.02067 -0.10858 0.14649 -0.11514 0.00750 137 2PZ 0.05175 -0.04772 0.08641 -0.09517 0.00755 138 3S -0.09389 -1.11707 -1.30765 -0.99242 -1.29145 139 3PX -0.20559 -0.14826 0.55249 -0.02066 -0.34826 140 3PY 0.16359 -0.08515 0.87158 -0.01460 0.33020 141 3PZ -0.05600 -0.57155 -0.82670 -0.28797 -0.72279 142 4XX 0.06204 -0.24779 0.15362 -0.42242 0.17317 143 4YY 0.19560 0.12578 -0.52100 0.15769 -0.03043 144 4ZZ -0.31985 0.12889 0.32564 0.31076 -0.15849 145 4XY -0.08912 -0.13414 -0.35763 -0.10044 -0.19091 146 4XZ -0.00529 -0.16539 0.10981 -0.09432 -0.18245 147 4YZ 0.41393 -0.17558 -0.06155 -0.04529 -0.03900 148 16 H 1S 0.00000 0.12830 0.00000 0.03475 0.00000 149 2S 0.00000 -0.06818 0.00000 -0.00367 0.00000 150 17 H 1S -0.22107 -0.11370 0.21259 -0.08649 -0.01145 151 2S 0.15680 -0.11435 0.25555 0.06427 0.18594 152 18 H 1S 0.22107 -0.11370 -0.21259 -0.08650 0.01145 153 2S -0.15680 -0.11436 -0.25555 0.06427 -0.18594 154 19 H 1S 0.00000 -0.07008 0.00000 -0.05092 0.00000 155 2S 0.00000 0.00954 0.00000 0.10198 0.00000 156 20 H 1S -0.06026 0.01831 -0.05576 -0.06106 0.19254 157 2S 0.13385 0.01012 0.00589 -0.05134 -0.06493 158 21 H 1S 0.06026 0.01832 0.05576 -0.06106 -0.19254 159 2S -0.13385 0.01012 -0.00588 -0.05134 0.06493 160 22 O 1S -0.02055 -0.02191 -0.01347 -0.02890 -0.03000 161 2S -0.20507 -0.35629 0.04558 -0.35297 -0.26870 162 2PX -0.01415 -0.03421 0.03808 0.01191 0.01590 163 2PY -0.00166 -0.01698 0.02566 -0.02898 -0.00311 164 2PZ 0.01219 0.00148 -0.00116 0.01683 0.01419 165 3S 0.62717 1.21789 -0.22628 1.28924 0.74886 166 3PX 0.14196 0.28535 -0.31902 0.10439 -0.12002 167 3PY 0.12873 0.36344 0.01230 0.53252 0.36816 168 3PZ -0.09176 0.01682 0.07785 -0.07963 -0.00911 169 4XX 0.20101 -0.02740 -0.06560 -0.10464 -0.03376 170 4YY -0.09449 0.08136 0.01422 0.09040 0.10413 171 4ZZ -0.21363 -0.17040 0.01504 -0.09771 -0.16251 172 4XY -0.19427 0.02437 -0.16803 0.05363 -0.12630 173 4XZ -0.20084 -0.04553 -0.17718 -0.28349 -0.29553 174 4YZ -0.01553 -0.02902 0.16326 -0.01993 0.14170 175 23 O 1S 0.02056 -0.02191 0.01347 -0.02890 0.03000 176 2S 0.20508 -0.35628 -0.04558 -0.35298 0.26870 177 2PX 0.01415 -0.03421 -0.03808 0.01191 -0.01590 178 2PY -0.00166 0.01698 0.02566 0.02898 -0.00311 179 2PZ -0.01219 0.00148 0.00116 0.01683 -0.01419 180 3S -0.62720 1.21788 0.22627 1.28926 -0.74884 181 3PX -0.14196 0.28535 0.31902 0.10439 0.12002 182 3PY 0.12873 -0.36343 0.01230 -0.53252 0.36815 183 3PZ 0.09176 0.01682 -0.07784 -0.07963 0.00911 184 4XX -0.20101 -0.02740 0.06560 -0.10464 0.03376 185 4YY 0.09448 0.08137 -0.01422 0.09040 -0.10413 186 4ZZ 0.21364 -0.17039 -0.01504 -0.09771 0.16251 187 4XY -0.19427 -0.02438 -0.16803 -0.05363 -0.12630 188 4XZ 0.20084 -0.04552 0.17719 -0.28349 0.29553 189 4YZ -0.01553 0.02902 0.16326 0.01993 0.14170 171 172 173 174 175 V V V V V Eigenvalues -- 2.77732 2.82087 2.82570 2.86904 2.89880 1 1 C 1S -0.04938 0.01390 0.00201 -0.02408 -0.00136 2 2S 0.07116 0.03633 0.08411 -0.15039 0.15491 3 2PX 0.01693 0.03675 0.01768 -0.09140 0.07636 4 2PY 0.48102 0.01564 0.08976 -0.09509 0.47325 5 2PZ -0.00737 -0.02685 0.00424 0.07153 -0.03207 6 3S 1.79694 -0.30695 -0.34974 2.65960 1.31381 7 3PX -0.13253 0.16627 0.41007 -1.09560 0.12994 8 3PY 1.13564 0.04334 0.02474 1.06452 1.48018 9 3PZ 0.00243 -0.05080 -0.00403 0.59566 -0.07511 10 4XX -0.35341 -0.07340 -0.08812 0.08412 -0.47651 11 4YY 0.75099 0.03847 0.13475 -0.14950 0.76640 12 4ZZ -0.35558 0.04113 -0.04326 0.02602 -0.15281 13 4XY -0.21206 -0.02845 0.03224 -0.40561 -0.03737 14 4XZ -0.08577 0.06954 0.06233 -0.16934 0.25289 15 4YZ 0.03187 0.01062 0.10079 0.21999 0.03510 16 2 C 1S 0.04938 0.01390 -0.00201 0.02408 0.00136 17 2S -0.07116 0.03633 -0.08411 0.15039 -0.15491 18 2PX -0.01693 0.03675 -0.01768 0.09140 -0.07636 19 2PY 0.48102 -0.01565 0.08976 -0.09509 0.47325 20 2PZ 0.00737 -0.02685 -0.00423 -0.07153 0.03207 21 3S -1.79694 -0.30692 0.34976 -2.65960 -1.31380 22 3PX 0.13252 0.16625 -0.41008 1.09560 -0.12994 23 3PY 1.13564 -0.04336 0.02474 1.06453 1.48018 24 3PZ -0.00242 -0.05080 0.00403 -0.59566 0.07512 25 4XX 0.35341 -0.07340 0.08813 -0.08412 0.47651 26 4YY -0.75099 0.03847 -0.13475 0.14950 -0.76640 27 4ZZ 0.35558 0.04113 0.04326 -0.02602 0.15281 28 4XY -0.21206 0.02846 0.03224 -0.40561 -0.03737 29 4XZ 0.08576 0.06954 -0.06234 0.16933 -0.25289 30 4YZ 0.03186 -0.01062 0.10079 0.21999 0.03509 31 3 C 1S 0.03076 -0.00168 0.01390 -0.06451 -0.04114 32 2S -0.02661 -0.13116 0.12929 -1.31286 -0.47611 33 2PX 0.00354 0.05408 0.07441 -0.06163 -0.17203 34 2PY 0.04033 0.02369 0.00454 0.15602 0.05504 35 2PZ -0.04805 0.00131 0.20783 -0.06675 0.00135 36 3S -0.19852 0.36097 -0.68884 4.59224 1.95780 37 3PX -0.22244 0.07829 0.38408 -0.52872 -1.14122 38 3PY 0.05273 -0.15106 0.27439 -2.35456 -0.95205 39 3PZ -0.20179 -0.08323 0.99052 0.32344 0.58632 40 4XX 0.14144 0.04457 -0.38590 0.03777 -0.00023 41 4YY 0.23740 0.05173 0.01538 0.28443 -0.19166 42 4ZZ -0.33145 -0.03697 0.33921 0.07067 0.27027 43 4XY 0.06528 -0.11351 -0.10708 -0.05825 0.39128 44 4XZ -0.05404 -0.09928 -0.30425 0.08684 0.25944 45 4YZ 0.00909 0.02863 -0.36160 -0.01997 -0.15853 46 4 C 1S -0.01294 -0.00545 0.00854 0.01135 0.01360 47 2S -0.03617 -0.02960 0.03380 -0.05897 0.00508 48 2PX 0.00398 0.00832 -0.00821 -0.01340 0.00947 49 2PY 0.07383 0.00989 -0.13881 -0.03092 -0.07318 50 2PZ -0.07913 0.00216 0.10412 0.19110 0.14064 51 3S 0.30836 0.04409 -0.13975 -1.58923 -0.98509 52 3PX 0.13038 -0.04554 -0.10294 -0.04871 0.00847 53 3PY 0.22497 0.00307 -0.61872 -0.08037 -0.25245 54 3PZ -0.20602 -0.00963 0.58474 0.56540 0.51181 55 4XX -0.04235 0.00216 0.07712 0.01219 0.06885 56 4YY -0.19999 -0.01420 0.42786 0.13006 0.17698 57 4ZZ 0.20647 0.00329 -0.48994 -0.10461 -0.22448 58 4XY 0.03146 0.01530 -0.00323 0.06501 0.01372 59 4XZ -0.09227 0.01849 0.00477 0.14029 0.00599 60 4YZ -0.24634 -0.01897 0.20327 -0.04922 0.15705 61 5 C 1S 0.01294 -0.00545 -0.00854 -0.01135 -0.01360 62 2S 0.03617 -0.02960 -0.03380 0.05898 -0.00508 63 2PX -0.00398 0.00832 0.00821 0.01339 -0.00947 64 2PY 0.07383 -0.00990 -0.13881 -0.03092 -0.07318 65 2PZ 0.07914 0.00216 -0.10412 -0.19110 -0.14064 66 3S -0.30836 0.04408 0.13975 1.58922 0.98509 67 3PX -0.13038 -0.04553 0.10294 0.04871 -0.00847 68 3PY 0.22497 -0.00310 -0.61871 -0.08037 -0.25244 69 3PZ 0.20602 -0.00966 -0.58474 -0.56540 -0.51181 70 4XX 0.04235 0.00215 -0.07712 -0.01220 -0.06885 71 4YY 0.20000 -0.01422 -0.42786 -0.13006 -0.17698 72 4ZZ -0.20647 0.00331 0.48994 0.10461 0.22448 73 4XY 0.03146 -0.01530 -0.00322 0.06501 0.01372 74 4XZ 0.09227 0.01849 -0.00477 -0.14029 -0.00599 75 4YZ -0.24634 0.01898 0.20327 -0.04922 0.15704 76 6 C 1S -0.03076 -0.00168 -0.01390 0.06451 0.04114 77 2S 0.02660 -0.13117 -0.12929 1.31286 0.47611 78 2PX -0.00354 0.05407 -0.07442 0.06163 0.17203 79 2PY 0.04033 -0.02369 0.00454 0.15602 0.05504 80 2PZ 0.04805 0.00131 -0.20783 0.06675 -0.00135 81 3S 0.19853 0.36102 0.68883 -4.59223 -1.95780 82 3PX 0.22244 0.07826 -0.38409 0.52872 1.14123 83 3PY 0.05273 0.15107 0.27439 -2.35456 -0.95205 84 3PZ 0.20179 -0.08328 -0.99051 -0.32345 -0.58633 85 4XX -0.14144 0.04459 0.38590 -0.03777 0.00023 86 4YY -0.23740 0.05173 -0.01538 -0.28443 0.19166 87 4ZZ 0.33145 -0.03699 -0.33921 -0.07067 -0.27027 88 4XY 0.06528 0.11350 -0.10708 -0.05824 0.39128 89 4XZ 0.05404 -0.09927 0.30425 -0.08684 -0.25944 90 4YZ 0.00908 -0.02865 -0.36160 -0.01997 -0.15853 91 7 H 1S -0.11143 0.02322 -0.00317 -0.17019 0.11889 92 2S 0.18223 -0.02933 -0.08123 0.46293 0.13575 93 8 H 1S 0.11143 0.02322 0.00317 0.17019 -0.11889 94 2S -0.18223 -0.02933 0.08123 -0.46293 -0.13575 95 9 H 1S -0.10312 -0.03332 -0.00205 -0.09068 0.08800 96 2S -0.02439 0.06649 -0.03424 0.52785 0.10085 97 10 H 1S 0.01842 -0.01384 -0.00400 0.00704 0.01276 98 2S -0.08616 0.02590 -0.02457 0.13752 0.09273 99 11 H 1S -0.01842 -0.01384 0.00400 -0.00704 -0.01276 100 2S 0.08616 0.02590 0.02457 -0.13752 -0.09273 101 12 H 1S 0.10312 -0.03332 0.00206 0.09068 -0.08801 102 2S 0.02439 0.06649 0.03424 -0.52785 -0.10085 103 13 C 1S 0.00000 0.06194 0.00000 0.00000 0.00000 104 2S 0.00000 -0.24386 0.00001 0.00000 0.00000 105 2PX 0.00000 -0.23379 0.00001 0.00000 0.00000 106 2PY 0.06226 0.00000 0.10923 -0.68950 -0.14302 107 2PZ 0.00000 0.23953 -0.00001 0.00000 0.00000 108 3S -0.00001 -1.66443 0.00004 0.00000 0.00000 109 3PX 0.00000 -0.17029 0.00000 0.00000 0.00000 110 3PY 0.15537 0.00000 0.17735 -0.52304 -0.07670 111 3PZ 0.00000 0.15988 0.00000 0.00000 0.00000 112 4XX 0.00000 0.50401 -0.00001 0.00000 0.00000 113 4YY 0.00000 -0.86555 0.00002 0.00000 0.00000 114 4ZZ 0.00000 0.46297 -0.00001 0.00000 0.00000 115 4XY 0.17401 0.00000 0.16966 -0.53512 -0.16426 116 4XZ 0.00000 -0.02215 0.00000 0.00000 0.00000 117 4YZ -0.01796 0.00000 -0.07991 0.42380 0.02881 118 14 C 1S -0.00105 0.01425 0.01713 -0.09353 -0.05303 119 2S -0.00704 0.01155 0.09091 -0.81164 -0.53049 120 2PX -0.05074 0.16129 -0.17860 0.02502 0.05866 121 2PY 0.00694 0.10227 0.07393 0.09574 -0.04245 122 2PZ -0.00725 -0.02274 -0.02248 -0.01185 0.02206 123 3S 0.05670 -0.41926 -0.64503 5.27852 2.99202 124 3PX 0.03068 0.18560 -0.68669 0.07503 0.17177 125 3PY -0.22065 0.05593 0.41153 1.40645 0.61518 126 3PZ 0.35583 -0.18568 -0.43640 1.88695 1.25589 127 4XX -0.15043 -0.06902 -0.24358 0.04478 0.23014 128 4YY 0.13226 -0.04968 0.32090 0.19267 -0.15879 129 4ZZ 0.07450 0.11875 -0.02952 -0.12176 0.03401 130 4XY 0.33043 -0.24831 0.28946 0.05664 -0.27314 131 4XZ 0.00204 0.12208 -0.36533 -0.04342 0.16062 132 4YZ -0.14518 0.08302 0.07546 0.12284 0.05883 133 15 C 1S 0.00105 0.01425 -0.01713 0.09353 0.05303 134 2S 0.00704 0.01155 -0.09092 0.81164 0.53049 135 2PX 0.05074 0.16130 0.17859 -0.02502 -0.05866 136 2PY 0.00694 -0.10226 0.07394 0.09574 -0.04245 137 2PZ 0.00725 -0.02274 0.02248 0.01185 -0.02206 138 3S -0.05671 -0.41921 0.64505 -5.27852 -2.99202 139 3PX -0.03068 0.18563 0.68668 -0.07503 -0.17177 140 3PY -0.22065 -0.05590 0.41153 1.40646 0.61518 141 3PZ -0.35584 -0.18566 0.43641 -1.88695 -1.25589 142 4XX 0.15043 -0.06901 0.24358 -0.04478 -0.23013 143 4YY -0.13226 -0.04969 -0.32090 -0.19267 0.15879 144 4ZZ -0.07449 0.11875 0.02952 0.12176 -0.03401 145 4XY 0.33043 0.24832 0.28944 0.05664 -0.27314 146 4XZ -0.00204 0.12210 0.36532 0.04342 -0.16062 147 4YZ -0.14518 -0.08302 0.07546 0.12284 0.05883 148 16 H 1S 0.00000 -0.06169 0.00000 0.00000 0.00000 149 2S 0.00000 0.25219 -0.00001 0.00000 0.00000 150 17 H 1S 0.04744 -0.04084 -0.02974 -0.04727 -0.03380 151 2S 0.09849 0.00517 -0.04956 0.31652 0.21935 152 18 H 1S -0.04744 -0.04084 0.02974 0.04727 0.03380 153 2S -0.09849 0.00518 0.04956 -0.31652 -0.21935 154 19 H 1S 0.00000 -0.05312 0.00000 0.00000 0.00000 155 2S 0.00000 0.23530 -0.00001 0.00000 0.00000 156 20 H 1S 0.02293 0.01566 -0.03889 0.13690 0.02003 157 2S -0.03326 -0.04658 -0.01089 0.04015 0.01821 158 21 H 1S -0.02293 0.01566 0.03889 -0.13690 -0.02003 159 2S 0.03326 -0.04658 0.01089 -0.04015 -0.01821 160 22 O 1S 0.00290 -0.05271 -0.00062 0.03026 0.00063 161 2S -0.01370 -0.45200 -0.03793 0.67220 0.23668 162 2PX 0.01613 0.01838 -0.01343 0.01239 0.00082 163 2PY -0.02386 0.04822 -0.00314 0.00273 0.03729 164 2PZ 0.00512 -0.00352 0.00392 0.02002 0.00273 165 3S -0.02399 1.71923 0.10109 -2.37749 -0.86877 166 3PX -0.22119 -0.05439 -0.12773 -0.32893 -0.21106 167 3PY 0.20786 0.46013 0.09316 -0.80285 -0.35524 168 3PZ 0.05203 0.19786 0.15701 -0.25998 -0.05334 169 4XX -0.24378 0.17953 -0.19485 0.05723 0.10525 170 4YY 0.21904 -0.29489 0.15943 -0.29249 -0.16474 171 4ZZ 0.06609 -0.10939 0.03439 0.21713 -0.00904 172 4XY 0.11267 -0.37053 -0.05407 0.22042 -0.10508 173 4XZ 0.00294 -0.48176 0.03336 0.12301 -0.00137 174 4YZ -0.02808 0.33772 0.02045 -0.31074 -0.01756 175 23 O 1S -0.00290 -0.05271 0.00062 -0.03026 -0.00063 176 2S 0.01369 -0.45200 0.03795 -0.67220 -0.23668 177 2PX -0.01613 0.01838 0.01343 -0.01239 -0.00082 178 2PY -0.02386 -0.04822 -0.00314 0.00273 0.03729 179 2PZ -0.00512 -0.00352 -0.00392 -0.02002 -0.00273 180 3S 0.02401 1.71922 -0.10117 2.37749 0.86877 181 3PX 0.22119 -0.05439 0.12774 0.32894 0.21105 182 3PY 0.20786 -0.46012 0.09318 -0.80285 -0.35524 183 3PZ -0.05203 0.19785 -0.15702 0.25997 0.05334 184 4XX 0.24378 0.17954 0.19484 -0.05723 -0.10525 185 4YY -0.21904 -0.29490 -0.15942 0.29249 0.16474 186 4ZZ -0.06610 -0.10939 -0.03439 -0.21713 0.00904 187 4XY 0.11267 0.37053 -0.05409 0.22042 -0.10508 188 4XZ -0.00294 -0.48176 -0.03334 -0.12301 0.00137 189 4YZ -0.02808 -0.33772 0.02047 -0.31074 -0.01756 176 177 178 179 180 V V V V V Eigenvalues -- 2.92687 2.99080 3.15562 4.01832 4.17460 1 1 C 1S 0.02257 -0.04794 0.04921 -0.06963 -0.12020 2 2S 0.13761 -0.14223 0.17181 0.63685 0.88482 3 2PX 0.03686 -0.02498 0.09184 -0.00055 -0.00906 4 2PY 0.04182 0.04845 0.06027 0.04093 0.04344 5 2PZ -0.02111 0.02966 -0.07384 -0.01559 0.00879 6 3S -0.54081 2.60408 -3.48377 -0.14292 0.07918 7 3PX 0.35223 -1.34788 1.70321 0.22492 0.13377 8 3PY -0.02296 0.71933 -1.14187 -0.01951 -0.06913 9 3PZ -0.08955 0.73982 -0.69672 -0.04211 -0.07804 10 4XX -0.12096 -0.04127 -0.09826 -0.36159 -0.46884 11 4YY 0.03118 0.12436 0.10829 -0.29593 -0.46670 12 4ZZ 0.09015 -0.10151 0.08903 -0.27309 -0.48603 13 4XY -0.03438 0.60719 -0.16261 -0.00020 0.03894 14 4XZ 0.04824 -0.18016 0.12775 0.01570 -0.00033 15 4YZ -0.00172 -0.33327 0.06728 -0.00060 -0.02555 16 2 C 1S 0.02257 0.04794 -0.04921 -0.06963 -0.12020 17 2S 0.13761 0.14223 -0.17181 0.63685 0.88482 18 2PX 0.03686 0.02498 -0.09184 -0.00055 -0.00906 19 2PY -0.04182 0.04845 0.06027 -0.04093 -0.04343 20 2PZ -0.02111 -0.02966 0.07384 -0.01559 0.00879 21 3S -0.54081 -2.60407 3.48378 -0.14292 0.07918 22 3PX 0.35223 1.34788 -1.70321 0.22492 0.13377 23 3PY 0.02296 0.71934 -1.14188 0.01951 0.06913 24 3PZ -0.08955 -0.73981 0.69671 -0.04211 -0.07804 25 4XX -0.12096 0.04127 0.09826 -0.36160 -0.46884 26 4YY 0.03118 -0.12436 -0.10829 -0.29593 -0.46671 27 4ZZ 0.09015 0.10151 -0.08903 -0.27309 -0.48603 28 4XY 0.03438 0.60719 -0.16261 0.00020 -0.03894 29 4XZ 0.04824 0.18016 -0.12775 0.01570 -0.00033 30 4YZ 0.00172 -0.33327 0.06728 0.00060 0.02555 31 3 C 1S -0.00993 -0.06525 0.08894 -0.02870 -0.16590 32 2S -0.14177 -0.51630 1.30242 0.07110 0.82800 33 2PX 0.03352 0.15219 0.00397 -0.03034 0.00177 34 2PY 0.03359 0.00010 -0.12458 0.01500 0.01349 35 2PZ 0.01316 -0.14667 0.16679 -0.03288 0.01529 36 3S 0.68486 3.16415 -5.39834 0.44642 0.66885 37 3PX 0.07828 0.04289 0.62734 0.08075 0.00799 38 3PY -0.36399 -1.29678 2.61718 -0.23306 -0.21257 39 3PZ -0.15666 0.02615 0.04091 -0.07203 -0.05750 40 4XX -0.01594 0.41442 -0.33337 -0.02582 -0.52195 41 4YY -0.01093 -0.28167 0.00602 -0.08377 -0.68566 42 4ZZ 0.05576 -0.05818 -0.08635 -0.08379 -0.46724 43 4XY -0.10900 -0.10391 0.01125 -0.02393 0.00085 44 4XZ -0.11358 -0.28875 0.06180 0.01454 0.00304 45 4YZ 0.05100 -0.01202 -0.12232 0.03799 -0.01266 46 4 C 1S -0.00875 -0.00073 -0.00940 0.04921 -0.23525 47 2S -0.00739 -0.07661 0.21355 -0.37130 1.41039 48 2PX -0.02390 -0.00816 -0.00527 0.01256 0.00308 49 2PY -0.01567 -0.02160 0.01520 0.03566 -0.02733 50 2PZ 0.02324 0.09407 -0.18680 0.00150 0.01442 51 3S 0.04011 -0.71588 1.36793 -0.18384 0.71021 52 3PX 0.03643 0.01626 0.19676 -0.11918 -0.01572 53 3PY 0.05243 -0.04522 -0.04223 -0.04962 0.08879 54 3PZ 0.02778 0.17206 -0.36154 -0.00139 0.09803 55 4XX 0.01566 0.00120 -0.08341 0.21568 -0.94003 56 4YY -0.03963 0.01124 -0.01509 0.18984 -0.80612 57 4ZZ -0.02752 0.00307 -0.02508 0.20527 -0.90770 58 4XY 0.02502 0.05356 -0.05787 0.00044 -0.00239 59 4XZ 0.05477 -0.01935 -0.05516 0.03188 -0.00764 60 4YZ 0.00456 0.05749 -0.04065 -0.01200 -0.04429 61 5 C 1S -0.00875 0.00073 0.00940 0.04921 -0.23525 62 2S -0.00739 0.07661 -0.21355 -0.37129 1.41039 63 2PX -0.02390 0.00815 0.00527 0.01256 0.00308 64 2PY 0.01567 -0.02159 0.01520 -0.03566 0.02733 65 2PZ 0.02324 -0.09407 0.18680 0.00149 0.01442 66 3S 0.04011 0.71588 -1.36792 -0.18384 0.71021 67 3PX 0.03643 -0.01626 -0.19676 -0.11918 -0.01572 68 3PY -0.05243 -0.04522 -0.04223 0.04962 -0.08878 69 3PZ 0.02778 -0.17206 0.36154 -0.00139 0.09802 70 4XX 0.01566 -0.00120 0.08341 0.21568 -0.94003 71 4YY -0.03963 -0.01124 0.01509 0.18984 -0.80612 72 4ZZ -0.02752 -0.00307 0.02508 0.20526 -0.90770 73 4XY -0.02502 0.05356 -0.05787 -0.00044 0.00239 74 4XZ 0.05477 0.01935 0.05516 0.03187 -0.00764 75 4YZ -0.00456 0.05749 -0.04065 0.01200 0.04429 76 6 C 1S -0.00993 0.06525 -0.08894 -0.02870 -0.16590 77 2S -0.14177 0.51630 -1.30242 0.07111 0.82800 78 2PX 0.03352 -0.15219 -0.00397 -0.03034 0.00177 79 2PY -0.03359 0.00010 -0.12458 -0.01500 -0.01349 80 2PZ 0.01316 0.14667 -0.16679 -0.03288 0.01529 81 3S 0.68487 -3.16415 5.39833 0.44641 0.66884 82 3PX 0.07828 -0.04289 -0.62734 0.08074 0.00799 83 3PY 0.36400 -1.29678 2.61718 0.23305 0.21257 84 3PZ -0.15665 -0.02616 -0.04089 -0.07203 -0.05750 85 4XX -0.01594 -0.41442 0.33336 -0.02582 -0.52195 86 4YY -0.01093 0.28167 -0.00602 -0.08377 -0.68566 87 4ZZ 0.05576 0.05818 0.08635 -0.08379 -0.46724 88 4XY 0.10900 -0.10392 0.01125 0.02393 -0.00085 89 4XZ -0.11359 0.28875 -0.06180 0.01454 0.00304 90 4YZ -0.05100 -0.01201 -0.12232 -0.03798 0.01265 91 7 H 1S 0.01920 0.29871 -0.10651 0.04877 0.05986 92 2S -0.08797 0.28585 -0.46114 -0.12648 -0.15134 93 8 H 1S 0.01920 -0.29871 0.10651 0.04877 0.05986 94 2S -0.08797 -0.28585 0.46114 -0.12648 -0.15134 95 9 H 1S 0.02241 0.09962 -0.03843 0.01386 0.11763 96 2S 0.11142 0.10343 -0.53726 0.07956 -0.10085 97 10 H 1S -0.04594 0.00280 -0.01307 -0.01295 0.09784 98 2S -0.02317 0.06409 -0.20423 0.10614 -0.24465 99 11 H 1S -0.04594 -0.00280 0.01307 -0.01295 0.09784 100 2S -0.02317 -0.06409 0.20423 0.10614 -0.24465 101 12 H 1S 0.02241 -0.09962 0.03843 0.01386 0.11763 102 2S 0.11142 -0.10343 0.53726 0.07956 -0.10085 103 13 C 1S -0.06015 0.00000 0.00000 -0.11770 0.02159 104 2S 0.10715 0.00000 0.00000 0.94933 -0.02849 105 2PX 0.24818 0.00000 0.00000 -0.12868 0.01402 106 2PY 0.00000 -0.38688 -0.19378 0.00000 0.00000 107 2PZ -0.26188 0.00000 0.00000 0.08907 0.00633 108 3S 1.97205 0.00000 0.00000 -2.01436 -0.12001 109 3PX 0.43672 0.00000 0.00000 -0.59597 -0.09294 110 3PY 0.00000 -0.37335 -0.74226 0.00000 0.00000 111 3PZ -0.37934 0.00000 0.00000 0.59736 -0.05083 112 4XX -0.18689 0.00000 0.00000 -0.54797 0.06021 113 4YY 0.34291 0.00000 0.00000 -0.37145 0.02270 114 4ZZ -0.09332 0.00000 0.00000 -0.53342 0.06749 115 4XY 0.00000 -0.29967 -0.21545 0.00000 0.00000 116 4XZ -0.21059 0.00000 0.00000 0.05555 0.02906 117 4YZ 0.00000 0.26597 0.23515 0.00000 0.00000 118 14 C 1S 0.05339 -0.03374 0.12426 -0.04790 -0.13728 119 2S -0.12254 -0.56612 0.80251 0.48996 0.87360 120 2PX 0.37181 0.10097 0.30653 0.04872 0.03502 121 2PY 0.11722 0.10303 0.15132 0.06077 0.02592 122 2PZ -0.13336 -0.09872 -0.11419 -0.02679 -0.00581 123 3S -1.37503 2.56139 -6.68964 -0.94573 0.26829 124 3PX 0.62772 0.17111 0.60334 0.45263 -0.11491 125 3PY 0.22748 0.95188 -0.89877 0.07398 -0.04401 126 3PZ -0.48816 1.31233 -2.80449 -0.30954 -0.10499 127 4XX -0.35509 -0.24083 -0.59581 -0.26309 -0.57538 128 4YY 0.23123 0.34642 0.30794 -0.16449 -0.47273 129 4ZZ 0.18110 0.07201 0.09824 -0.19436 -0.56769 130 4XY -0.23438 -0.06722 -0.17415 0.05612 -0.05386 131 4XZ 0.42915 0.01509 0.29551 0.04330 0.03376 132 4YZ 0.10355 -0.02355 0.07575 -0.01761 -0.01999 133 15 C 1S 0.05339 0.03374 -0.12426 -0.04790 -0.13728 134 2S -0.12254 0.56612 -0.80252 0.48997 0.87360 135 2PX 0.37180 -0.10097 -0.30653 0.04872 0.03502 136 2PY -0.11722 0.10303 0.15132 -0.06077 -0.02592 137 2PZ -0.13336 0.09872 0.11419 -0.02679 -0.00581 138 3S -1.37503 -2.56139 6.68964 -0.94575 0.26829 139 3PX 0.62772 -0.17111 -0.60334 0.45264 -0.11491 140 3PY -0.22748 0.95188 -0.89878 -0.07397 0.04401 141 3PZ -0.48816 -1.31232 2.80449 -0.30955 -0.10499 142 4XX -0.35509 0.24083 0.59581 -0.26310 -0.57538 143 4YY 0.23123 -0.34642 -0.30794 -0.16449 -0.47273 144 4ZZ 0.18110 -0.07201 -0.09824 -0.19437 -0.56769 145 4XY 0.23438 -0.06722 -0.17415 -0.05612 0.05386 146 4XZ 0.42915 -0.01509 -0.29551 0.04330 0.03376 147 4YZ -0.10355 -0.02355 0.07574 0.01761 0.01999 148 16 H 1S -0.10490 0.00000 0.00000 0.22767 -0.00769 149 2S -0.07392 0.00000 0.00000 -0.08276 0.11093 150 17 H 1S -0.03931 0.03312 -0.01866 0.06446 0.06647 151 2S -0.00102 0.36733 -0.39763 -0.01949 -0.18659 152 18 H 1S -0.03931 -0.03312 0.01866 0.06446 0.06648 153 2S -0.00102 -0.36733 0.39763 -0.01949 -0.18659 154 19 H 1S -0.01624 0.00000 0.00000 0.21520 -0.02038 155 2S -0.08511 0.00000 0.00000 0.01417 -0.02209 156 20 H 1S 0.02357 0.04653 -0.06063 -0.00877 0.08951 157 2S -0.01446 0.08649 0.01709 -0.00796 -0.25148 158 21 H 1S 0.02357 -0.04653 0.06063 -0.00877 0.08951 159 2S -0.01446 -0.08649 -0.01709 -0.00796 -0.25148 160 22 O 1S -0.00887 0.00740 0.01626 -0.37497 0.03256 161 2S -0.17059 0.26050 -0.68659 -0.40418 -0.00374 162 2PX -0.05978 0.01496 -0.03293 -0.05891 0.03606 163 2PY 0.05117 -0.01010 0.02207 -0.11619 0.02110 164 2PZ 0.02329 0.02662 -0.00317 0.00150 -0.01512 165 3S 0.49298 -1.00265 2.19739 4.64683 -0.29832 166 3PX 1.30787 0.00951 1.80290 0.31532 0.02160 167 3PY -0.39393 -0.36805 0.13312 0.90367 -0.00673 168 3PZ -0.66391 -0.36452 -0.59095 0.02226 0.01902 169 4XX 0.55257 0.03897 0.68928 -1.12302 0.17684 170 4YY -0.43311 -0.20773 -0.21451 -1.14020 0.10651 171 4ZZ -0.08640 0.13445 -0.02253 -1.28749 0.12028 172 4XY 0.56840 0.22423 0.41335 -0.01928 0.04443 173 4XZ -0.23839 -0.13462 -0.21631 -0.09203 -0.05408 174 4YZ -0.34189 -0.22914 -0.22056 0.08836 -0.00384 175 23 O 1S -0.00886 -0.00740 -0.01626 -0.37497 0.03256 176 2S -0.17059 -0.26050 0.68659 -0.40418 -0.00374 177 2PX -0.05978 -0.01496 0.03293 -0.05891 0.03606 178 2PY -0.05117 -0.01010 0.02207 0.11619 -0.02110 179 2PZ 0.02329 -0.02662 0.00317 0.00150 -0.01512 180 3S 0.49297 1.00265 -2.19738 4.64686 -0.29832 181 3PX 1.30787 -0.00951 -1.80291 0.31532 0.02160 182 3PY 0.39393 -0.36805 0.13311 -0.90367 0.00672 183 3PZ -0.66391 0.36452 0.59095 0.02225 0.01902 184 4XX 0.55257 -0.03897 -0.68929 -1.12302 0.17684 185 4YY -0.43311 0.20773 0.21451 -1.14021 0.10651 186 4ZZ -0.08640 -0.13445 0.02253 -1.28749 0.12028 187 4XY -0.56840 0.22423 0.41335 0.01927 -0.04443 188 4XZ -0.23839 0.13462 0.21631 -0.09203 -0.05408 189 4YZ 0.34189 -0.22914 -0.22056 -0.08836 0.00384 181 182 183 184 185 V V V V V Eigenvalues -- 4.21425 4.26814 4.27423 4.41464 4.42814 1 1 C 1S -0.05382 0.12457 -0.28531 0.07185 0.27168 2 2S 0.73611 -0.68934 1.60630 -0.34337 -1.36288 3 2PX 0.02554 -0.03122 0.09148 -0.02406 -0.09283 4 2PY -0.08570 -0.00885 0.05703 0.00148 0.22359 5 2PZ -0.03463 0.01168 -0.04365 0.00953 0.04310 6 3S -2.13358 -0.34455 1.04357 -0.28201 -1.59576 7 3PX 1.25272 0.12246 -0.26589 0.12374 0.10495 8 3PY -0.94178 -0.09896 0.01158 -0.04406 -0.53118 9 3PZ -0.49533 -0.08026 0.09663 -0.06721 0.00897 10 4XX -0.38367 0.48638 -1.08815 0.27774 0.98569 11 4YY -0.41537 0.43376 -1.00148 0.23761 1.23200 12 4ZZ -0.27687 0.44667 -1.10858 0.23892 1.00414 13 4XY -0.01496 -0.01676 -0.01052 -0.02400 -0.00622 14 4XZ 0.06017 0.02027 0.04113 0.03273 -0.00668 15 4YZ 0.02365 -0.00296 -0.00170 -0.00906 0.01836 16 2 C 1S 0.05382 0.12457 -0.28531 0.07185 -0.27168 17 2S -0.73611 -0.68933 1.60630 -0.34339 1.36288 18 2PX -0.02554 -0.03122 0.09148 -0.02406 0.09283 19 2PY -0.08570 0.00885 -0.05703 -0.00149 0.22359 20 2PZ 0.03463 0.01168 -0.04365 0.00953 -0.04310 21 3S 2.13358 -0.34457 1.04357 -0.28202 1.59575 22 3PX -1.25272 0.12247 -0.26589 0.12374 -0.10495 23 3PY -0.94178 0.09897 -0.01158 0.04406 -0.53118 24 3PZ 0.49532 -0.08027 0.09663 -0.06720 -0.00897 25 4XX 0.38367 0.48638 -1.08815 0.27776 -0.98569 26 4YY 0.41537 0.43375 -1.00148 0.23763 -1.23199 27 4ZZ 0.27687 0.44666 -1.10858 0.23894 -1.00413 28 4XY -0.01496 0.01676 0.01052 0.02400 -0.00621 29 4XZ -0.06017 0.02027 0.04113 0.03273 0.00668 30 4YZ 0.02366 0.00296 0.00170 0.00906 0.01836 31 3 C 1S 0.07266 0.02483 0.06860 0.03106 -0.13744 32 2S 0.61898 -0.20655 -0.50428 -0.13883 0.09983 33 2PX 0.04559 -0.00058 0.06698 -0.00417 0.03249 34 2PY -0.04683 0.01233 -0.01849 0.01246 0.08546 35 2PZ 0.08144 0.02490 -0.00597 0.02761 0.00872 36 3S -3.23475 0.05484 -0.24191 -0.11958 1.14702 37 3PX 0.36078 -0.09256 -0.18560 -0.02706 0.06829 38 3PY 1.72018 -0.17665 -0.03107 -0.09899 -0.73178 39 3PZ -0.20885 0.05244 0.06583 -0.20645 -0.12130 40 4XX -0.16106 0.05184 0.33354 0.05280 -0.32676 41 4YY 0.01960 0.11423 0.29572 0.12044 -0.34122 42 4ZZ -0.00022 0.15543 0.29978 0.15205 -0.30089 43 4XY -0.01014 0.01748 -0.06682 -0.02092 -0.05778 44 4XZ 0.00941 -0.01297 -0.10084 -0.02232 -0.05615 45 4YZ -0.02543 -0.05871 -0.00221 -0.05268 0.01465 46 4 C 1S 0.02264 -0.15788 0.00861 -0.20109 -0.16244 47 2S -0.29214 0.80350 0.06689 0.84902 1.06540 48 2PX 0.05003 -0.01092 0.03354 0.03229 0.03558 49 2PY -0.00147 0.00153 -0.02251 0.02993 0.04923 50 2PZ -0.06780 0.05626 0.00296 0.07046 0.04389 51 3S 1.17193 0.59114 -0.09346 1.13789 0.34069 52 3PX -0.17640 0.03030 -0.15742 -0.16307 -0.30633 53 3PY -0.19223 -0.01498 0.02934 0.02971 0.14164 54 3PZ -0.58847 -0.05109 0.09165 -0.22831 0.23445 55 4XX 0.09193 -0.59420 0.01828 -0.73481 -0.67537 56 4YY 0.15831 -0.52406 0.01224 -0.64124 -0.73719 57 4ZZ 0.17979 -0.61989 -0.04073 -0.72667 -0.64271 58 4XY -0.01631 0.01228 0.00320 -0.00939 0.00936 59 4XZ -0.06308 0.00780 0.04242 0.02077 -0.01944 60 4YZ 0.01358 0.01606 0.01888 0.00286 -0.04486 61 5 C 1S -0.02264 -0.15788 0.00861 -0.20109 0.16243 62 2S 0.29215 0.80350 0.06689 0.84906 -1.06538 63 2PX -0.05003 -0.01092 0.03354 0.03229 -0.03558 64 2PY -0.00148 -0.00153 0.02251 -0.02994 0.04923 65 2PZ 0.06780 0.05626 0.00296 0.07046 -0.04389 66 3S -1.17193 0.59115 -0.09346 1.13791 -0.34066 67 3PX 0.17640 0.03030 -0.15742 -0.16306 0.30633 68 3PY -0.19223 0.01498 -0.02934 -0.02971 0.14164 69 3PZ 0.58847 -0.05109 0.09165 -0.22830 -0.23445 70 4XX -0.09193 -0.59419 0.01828 -0.73483 0.67535 71 4YY -0.15832 -0.52406 0.01224 -0.64127 0.73718 72 4ZZ -0.17980 -0.61989 -0.04073 -0.72670 0.64270 73 4XY -0.01631 -0.01228 -0.00320 0.00939 0.00936 74 4XZ 0.06308 0.00779 0.04242 0.02077 0.01944 75 4YZ 0.01358 -0.01606 -0.01888 -0.00286 -0.04486 76 6 C 1S -0.07266 0.02483 0.06860 0.03105 0.13744 77 2S -0.61898 -0.20654 -0.50428 -0.13883 -0.09983 78 2PX -0.04559 -0.00058 0.06698 -0.00417 -0.03249 79 2PY -0.04683 -0.01233 0.01849 -0.01247 0.08546 80 2PZ -0.08144 0.02490 -0.00597 0.02761 -0.00872 81 3S 3.23475 0.05481 -0.24191 -0.11954 -1.14702 82 3PX -0.36078 -0.09256 -0.18560 -0.02706 -0.06829 83 3PY 1.72018 0.17663 0.03106 0.09901 -0.73178 84 3PZ 0.20886 0.05244 0.06584 -0.20645 0.12130 85 4XX 0.16106 0.05184 0.33354 0.05279 0.32676 86 4YY -0.01960 0.11423 0.29572 0.12043 0.34122 87 4ZZ 0.00022 0.15543 0.29978 0.15205 0.30090 88 4XY -0.01014 -0.01748 0.06682 0.02092 -0.05778 89 4XZ -0.00941 -0.01297 -0.10084 -0.02232 0.05615 90 4YZ -0.02543 0.05871 0.00221 0.05268 0.01465 91 7 H 1S -0.02533 -0.07451 0.12735 -0.03864 -0.10712 92 2S -0.48137 0.02809 -0.14984 -0.00390 0.14274 93 8 H 1S 0.02533 -0.07451 0.12735 -0.03864 0.10712 94 2S 0.48137 0.02809 -0.14984 -0.00389 -0.14274 95 9 H 1S -0.03484 -0.00568 -0.02535 0.00065 0.06424 96 2S -0.37157 0.09780 0.08106 0.09558 0.14554 97 10 H 1S -0.00113 0.03558 0.01470 0.04591 0.11403 98 2S 0.10087 -0.13647 0.05325 -0.07982 -0.13542 99 11 H 1S 0.00113 0.03558 0.01470 0.04591 -0.11403 100 2S -0.10087 -0.13647 0.05325 -0.07983 0.13542 101 12 H 1S 0.03484 -0.00568 -0.02535 0.00065 -0.06424 102 2S 0.37157 0.09780 0.08106 0.09559 -0.14554 103 13 C 1S 0.00000 -0.39132 -0.08442 0.25639 0.00000 104 2S 0.00001 2.20910 0.34440 -1.45789 -0.00002 105 2PX 0.00000 -0.13877 -0.02025 0.04916 0.00000 106 2PY 0.07705 0.00000 0.00000 0.00000 0.02643 107 2PZ 0.00000 0.12273 0.00586 -0.01251 0.00000 108 3S 0.00000 1.48592 0.84782 -2.21051 -0.00003 109 3PX 0.00000 -0.04728 0.22586 -0.26883 -0.00001 110 3PY 0.34168 0.00000 0.00000 0.00000 0.23354 111 3PZ 0.00000 0.12177 -0.08446 0.07130 0.00000 112 4XX -0.00001 -1.49290 -0.26599 1.03398 0.00001 113 4YY -0.00001 -1.66404 -0.36504 1.15997 0.00002 114 4ZZ -0.00001 -1.53042 -0.29965 0.95950 0.00001 115 4XY -0.02637 0.00000 0.00000 0.00000 0.00043 116 4XZ 0.00000 0.05708 -0.02493 -0.03681 0.00000 117 4YZ 0.12658 0.00000 0.00000 0.00000 0.03983 118 14 C 1S -0.06145 0.10222 0.19737 0.19163 0.05268 119 2S 1.29885 -0.38644 -0.93789 -0.94340 -0.35653 120 2PX 0.11612 -0.00966 -0.01817 -0.00414 0.03585 121 2PY -0.04041 0.04671 -0.00109 0.02987 0.01503 122 2PZ -0.05583 0.04415 0.03772 0.06815 0.01062 123 3S -4.40198 -0.55450 -0.59924 -1.20032 -0.40182 124 3PX 1.07127 0.18196 -0.33270 0.17682 0.88178 125 3PY -0.74774 -0.14271 -0.08720 0.04770 0.09575 126 3PZ -1.85667 -0.33141 0.01424 -0.32448 -0.24016 127 4XX -0.63936 0.35454 0.74111 0.79019 0.21829 128 4YY -0.53409 0.30990 0.63433 0.65590 0.22019 129 4ZZ -0.47124 0.35780 0.75443 0.72565 0.22762 130 4XY 0.03426 0.02852 0.02990 0.04235 0.07309 131 4XZ 0.06649 0.03188 -0.05195 -0.02819 -0.00759 132 4YZ -0.02734 0.00829 0.00310 0.01569 0.02531 133 15 C 1S 0.06145 0.10222 0.19737 0.19163 -0.05268 134 2S -1.29885 -0.38643 -0.93789 -0.94341 0.35651 135 2PX -0.11612 -0.00966 -0.01817 -0.00413 -0.03585 136 2PY -0.04041 -0.04671 0.00109 -0.02987 0.01503 137 2PZ 0.05583 0.04415 0.03772 0.06815 -0.01062 138 3S 4.40198 -0.55454 -0.59924 -1.20032 0.40179 139 3PX -1.07126 0.18197 -0.33270 0.17684 -0.88177 140 3PY -0.74775 0.14272 0.08720 -0.04770 0.09574 141 3PZ 1.85666 -0.33143 0.01424 -0.32448 0.24015 142 4XX 0.63936 0.35453 0.74111 0.79020 -0.21828 143 4YY 0.53409 0.30989 0.63433 0.65591 -0.22017 144 4ZZ 0.47124 0.35780 0.75443 0.72566 -0.22760 145 4XY 0.03426 -0.02852 -0.02990 -0.04235 0.07309 146 4XZ -0.06649 0.03188 -0.05195 -0.02819 0.00759 147 4YZ -0.02734 -0.00829 -0.00310 -0.01569 0.02531 148 16 H 1S 0.00000 0.11920 -0.02345 0.04695 0.00000 149 2S 0.00000 -0.44024 -0.11766 0.40210 0.00001 150 17 H 1S 0.12468 -0.07420 -0.06436 -0.06641 -0.05035 151 2S -0.41172 -0.02439 0.16507 0.10487 0.05347 152 18 H 1S -0.12468 -0.07420 -0.06436 -0.06641 0.05035 153 2S 0.41171 -0.02440 0.16507 0.10487 -0.05347 154 19 H 1S 0.00000 0.11244 -0.00333 -0.01289 0.00000 155 2S 0.00000 -0.38410 -0.06266 0.28876 0.00000 156 20 H 1S -0.14390 0.05552 -0.00182 0.03700 0.00852 157 2S 0.06587 -0.11370 -0.11366 -0.29836 -0.28673 158 21 H 1S 0.14390 0.05552 -0.00182 0.03700 -0.00852 159 2S -0.06587 -0.11370 -0.11366 -0.29837 0.28673 160 22 O 1S -0.39134 -0.01053 0.06817 -0.17809 -0.16018 161 2S -0.70162 -0.14182 0.10740 -0.20855 -0.26572 162 2PX -0.09060 -0.04970 -0.02024 -0.04366 -0.06332 163 2PY -0.16506 0.03282 0.02011 -0.10283 -0.07273 164 2PZ -0.01029 0.03315 0.00725 -0.01113 0.00945 165 3S 5.58518 0.35130 -0.96119 2.51258 2.21160 166 3PX 1.19921 0.04708 -0.15926 0.18871 0.32373 167 3PY 0.82841 0.27225 -0.14782 0.32734 0.28284 168 3PZ -0.24492 0.05461 0.07773 0.04953 -0.08889 169 4XX -1.03167 -0.04275 0.11006 -0.65711 -0.51160 170 4YY -1.24555 0.19601 0.27918 -0.65227 -0.51696 171 4ZZ -1.39484 -0.06592 0.21379 -0.62563 -0.55821 172 4XY 0.17185 -0.13001 -0.07753 0.04889 0.01627 173 4XZ -0.20122 -0.04116 0.06576 0.10147 -0.03024 174 4YZ -0.02997 0.14372 0.03446 -0.03829 0.00990 175 23 O 1S 0.39134 -0.01053 0.06817 -0.17809 0.16018 176 2S 0.70162 -0.14182 0.10740 -0.20855 0.26571 177 2PX 0.09060 -0.04970 -0.02024 -0.04367 0.06332 178 2PY -0.16506 -0.03282 -0.02011 0.10283 -0.07273 179 2PZ 0.01029 0.03315 0.00725 -0.01113 -0.00945 180 3S -5.58515 0.35135 -0.96120 2.51262 -2.21152 181 3PX -1.19921 0.04709 -0.15926 0.18871 -0.32372 182 3PY 0.82840 -0.27226 0.14782 -0.32735 0.28283 183 3PZ 0.24492 0.05461 0.07773 0.04953 0.08889 184 4XX 1.03167 -0.04275 0.11006 -0.65712 0.51158 185 4YY 1.24554 0.19600 0.27919 -0.65228 0.51694 186 4ZZ 1.39483 -0.06593 0.21379 -0.62564 0.55819 187 4XY 0.17185 0.13001 0.07753 -0.04889 0.01626 188 4XZ 0.20122 -0.04116 0.06576 0.10147 0.03024 189 4YZ -0.02997 -0.14372 -0.03446 0.03829 0.00990 186 187 188 189 V V V V Eigenvalues -- 4.56025 4.56470 4.71288 5.03158 1 1 C 1S 0.01649 0.24810 -0.02470 -0.04515 2 2S -0.17237 -0.92125 0.18053 0.09951 3 2PX -0.03172 -0.09982 -0.00782 -0.04059 4 2PY -0.02290 0.16043 -0.01078 0.00888 5 2PZ 0.01379 0.04689 -0.01776 0.04524 6 3S -0.40056 -3.62871 0.73836 3.82156 7 3PX 0.11539 1.13836 -0.31277 -1.68249 8 3PY 0.04976 -1.25866 -0.04014 1.09223 9 3PZ -0.06774 -0.58309 0.14090 0.83645 10 4XX 0.16000 0.84121 -0.10300 -0.18086 11 4YY 0.07144 1.05609 -0.16232 -0.12597 12 4ZZ 0.10077 0.82283 -0.12684 -0.12409 13 4XY 0.08636 0.05305 -0.07141 -0.06439 14 4XZ -0.02979 0.00099 0.06702 -0.00034 15 4YZ -0.04851 -0.04039 0.00450 0.04404 16 2 C 1S 0.01648 -0.24810 0.02470 0.04515 17 2S -0.17232 0.92126 -0.18053 -0.09951 18 2PX -0.03172 0.09982 0.00782 0.04059 19 2PY 0.02291 0.16043 -0.01078 0.00888 20 2PZ 0.01379 -0.04689 0.01776 -0.04524 21 3S -0.40040 3.62873 -0.73836 -3.82156 22 3PX 0.11534 -1.13836 0.31277 1.68249 23 3PY -0.04982 -1.25866 -0.04014 1.09224 24 3PZ -0.06771 0.58309 -0.14090 -0.83645 25 4XX 0.15996 -0.84121 0.10300 0.18086 26 4YY 0.07139 -1.05610 0.16232 0.12597 27 4ZZ 0.10073 -0.82284 0.12684 0.12409 28 4XY -0.08636 0.05305 -0.07141 -0.06439 29 4XZ -0.02979 -0.00099 -0.06702 0.00034 30 4YZ 0.04851 -0.04039 0.00450 0.04404 31 3 C 1S -0.31977 0.07131 -0.18356 -0.45664 32 2S 1.60576 -0.08344 0.63317 0.49563 33 2PX 0.02309 -0.03610 0.04934 -0.02744 34 2PY 0.07916 -0.05665 0.10118 0.25417 35 2PZ -0.00501 0.03000 0.04706 -0.09246 36 3S 2.50443 -1.13671 1.44834 8.04233 37 3PX -0.20455 0.00961 0.35662 -0.59822 38 3PY -0.24916 0.71093 -0.50345 -3.16767 39 3PZ 0.10321 0.10793 0.10221 0.15933 40 4XX -1.24627 0.25358 -0.62241 -1.23364 41 4YY -1.20333 0.21354 -0.60743 -1.27217 42 4ZZ -1.25754 0.10139 -0.66878 -1.29034 43 4XY -0.00069 -0.06012 0.01910 0.00574 44 4XZ -0.02808 -0.07725 0.08325 -0.03184 45 4YZ -0.01231 0.04899 0.05788 -0.01144 46 4 C 1S 0.09498 0.27778 0.21462 0.00914 47 2S -0.49067 -1.22193 -0.70761 -0.02199 48 2PX 0.00557 0.02948 -0.02182 0.00144 49 2PY 0.00490 -0.04518 -0.01100 0.00966 50 2PZ -0.01528 -0.09535 -0.04825 0.17355 51 3S -1.01084 -2.08924 -2.88438 -2.56424 52 3PX -0.02439 -0.32847 0.29406 -0.19959 53 3PY -0.12150 0.35810 0.56409 0.10632 54 3PZ 0.21804 0.10462 0.47725 0.86978 55 4XX 0.35640 0.96817 0.64923 -0.00637 56 4YY 0.31154 1.12232 0.80565 0.01159 57 4ZZ 0.45968 0.96827 0.74393 0.05023 58 4XY 0.01742 0.01791 -0.02389 0.03528 59 4XZ 0.00220 0.01904 -0.03825 0.02018 60 4YZ -0.07638 -0.02882 -0.09405 -0.05893 61 5 C 1S 0.09497 -0.27778 -0.21462 -0.00914 62 2S -0.49061 1.22195 0.70761 0.02199 63 2PX 0.00557 -0.02948 0.02182 -0.00144 64 2PY -0.00490 -0.04518 -0.01100 0.00966 65 2PZ -0.01527 0.09535 0.04825 -0.17355 66 3S -1.01074 2.08927 2.88438 2.56423 67 3PX -0.02437 0.32847 -0.29406 0.19959 68 3PY 0.12151 0.35810 0.56409 0.10632 69 3PZ 0.21804 -0.10462 -0.47725 -0.86977 70 4XX 0.35636 -0.96818 -0.64923 0.00637 71 4YY 0.31149 -1.12232 -0.80565 -0.01159 72 4ZZ 0.45964 -0.96828 -0.74393 -0.05023 73 4XY -0.01742 0.01791 -0.02389 0.03528 74 4XZ 0.00220 -0.01904 0.03825 -0.02018 75 4YZ 0.07638 -0.02883 -0.09405 -0.05893 76 6 C 1S -0.31978 -0.07130 0.18356 0.45664 77 2S 1.60577 0.08336 -0.63317 -0.49563 78 2PX 0.02309 0.03610 -0.04934 0.02744 79 2PY -0.07917 -0.05664 0.10118 0.25416 80 2PZ -0.00501 -0.03000 -0.04706 0.09246 81 3S 2.50448 1.13659 -1.44834 -8.04232 82 3PX -0.20455 -0.00960 -0.35661 0.59822 83 3PY 0.24919 0.71092 -0.50345 -3.16767 84 3PZ 0.10320 -0.10793 -0.10221 -0.15935 85 4XX -1.24628 -0.25352 0.62241 1.23364 86 4YY -1.20334 -0.21349 0.60743 1.27217 87 4ZZ -1.25754 -0.10134 0.66879 1.29034 88 4XY 0.00068 -0.06012 0.01910 0.00574 89 4XZ -0.02808 0.07725 -0.08325 0.03184 90 4YZ 0.01231 0.04899 0.05788 -0.01144 91 7 H 1S 0.03143 -0.12739 -0.00198 0.05438 92 2S 0.00482 -0.23809 0.00968 0.45093 93 8 H 1S 0.03144 0.12738 0.00197 -0.05438 94 2S 0.00483 0.23809 -0.00969 -0.45093 95 9 H 1S 0.03248 -0.05678 0.05088 0.06655 96 2S -0.31006 -0.13678 -0.02457 0.30495 97 10 H 1S -0.00208 0.03799 0.04805 0.09850 98 2S 0.14629 0.35078 0.05838 0.16614 99 11 H 1S -0.00208 -0.03799 -0.04805 -0.09850 100 2S 0.14627 -0.35078 -0.05838 -0.16614 101 12 H 1S 0.03248 0.05678 -0.05088 -0.06655 102 2S -0.31005 0.13680 0.02457 -0.30495 103 13 C 1S -0.05130 0.00000 0.00000 0.00000 104 2S 0.02077 0.00000 0.00000 0.00000 105 2PX -0.04225 0.00000 0.00000 0.00000 106 2PY 0.00000 -0.02780 0.03183 -0.08536 107 2PZ -0.01116 0.00000 0.00000 0.00000 108 3S 0.68110 0.00000 0.00001 0.00000 109 3PX 0.36967 -0.00001 0.00000 0.00000 110 3PY 0.00000 -0.12922 0.14706 -0.02525 111 3PZ 0.04805 0.00000 0.00000 0.00000 112 4XX -0.10530 0.00000 0.00000 0.00000 113 4YY -0.16142 0.00000 0.00000 0.00000 114 4ZZ -0.14250 0.00000 0.00000 0.00000 115 4XY 0.00000 -0.01909 -0.00263 -0.01366 116 4XZ -0.03924 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00388 0.03376 -0.04037 118 14 C 1S 0.16921 -0.11961 0.31658 -0.26629 119 2S -0.76534 0.62208 -0.94196 0.20090 120 2PX -0.01082 -0.02957 0.05281 0.02736 121 2PY 0.01272 -0.01237 0.02730 0.01515 122 2PZ 0.05777 -0.00063 0.12424 -0.03313 123 3S -1.31472 0.42169 -3.76587 7.52737 124 3PX -0.14786 0.27266 0.36155 0.23606 125 3PY 0.03594 0.09904 -0.84242 1.36663 126 3PZ -0.25801 -0.58479 -0.97612 2.23130 127 4XX 0.70689 -0.46798 1.01366 -0.65918 128 4YY 0.53996 -0.50374 1.11269 -0.74115 129 4ZZ 0.67040 -0.46488 1.01720 -0.69365 130 4XY -0.05722 0.00451 0.03937 0.05683 131 4XZ 0.05404 0.02155 -0.04369 -0.07891 132 4YZ -0.04041 -0.01295 -0.02648 0.08459 133 15 C 1S 0.16922 0.11960 -0.31658 0.26629 134 2S -0.76537 -0.62204 0.94196 -0.20090 135 2PX -0.01082 0.02957 -0.05281 -0.02736 136 2PY -0.01272 -0.01237 0.02730 0.01515 137 2PZ 0.05777 0.00063 -0.12424 0.03313 138 3S -1.31474 -0.42162 3.76588 -7.52737 139 3PX -0.14787 -0.27266 -0.36155 -0.23606 140 3PY -0.03593 0.09904 -0.84242 1.36664 141 3PZ -0.25798 0.58481 0.97612 -2.23130 142 4XX 0.70691 0.46794 -1.01366 0.65918 143 4YY 0.53998 0.50371 -1.11269 0.74115 144 4ZZ 0.67042 0.46484 -1.01720 0.69365 145 4XY 0.05722 0.00451 0.03937 0.05682 146 4XZ 0.05404 -0.02155 0.04369 0.07891 147 4YZ 0.04041 -0.01295 -0.02648 0.08459 148 16 H 1S -0.05151 0.00000 0.00000 0.00000 149 2S -0.16612 0.00000 0.00000 0.00000 150 17 H 1S -0.04206 -0.05068 -0.02661 -0.08725 151 2S 0.14996 -0.29961 0.03105 0.15644 152 18 H 1S -0.04206 0.05068 0.02661 0.08725 153 2S 0.14997 0.29960 -0.03105 -0.15644 154 19 H 1S 0.01197 0.00000 0.00000 0.00000 155 2S 0.06785 0.00000 0.00000 0.00000 156 20 H 1S 0.01489 -0.03360 0.08520 0.11622 157 2S 0.09098 0.14086 0.33171 -0.02694 158 21 H 1S 0.01489 0.03360 -0.08520 -0.11622 159 2S 0.09097 -0.14086 -0.33171 0.02694 160 22 O 1S 0.01033 0.01716 -0.11200 0.11645 161 2S 0.03554 -0.01814 -0.22046 0.33691 162 2PX -0.00860 0.01797 -0.05744 0.02493 163 2PY -0.00459 0.02660 -0.04323 0.03852 164 2PZ 0.01916 0.00623 0.01036 0.00944 165 3S -0.11493 -0.02556 2.02321 -2.62410 166 3PX 0.00013 0.15393 0.38037 -0.75526 167 3PY -0.04642 -0.05292 0.23252 -0.37417 168 3PZ -0.06111 -0.06852 -0.00644 0.04786 169 4XX -0.03604 0.13110 -0.40184 0.30684 170 4YY 0.07986 0.05751 -0.37308 0.35716 171 4ZZ 0.01124 0.05021 -0.38256 0.40065 172 4XY -0.03569 0.03815 -0.03550 -0.03446 173 4XZ 0.02523 -0.02967 0.08410 -0.01436 174 4YZ 0.03040 -0.02754 0.02342 -0.03674 175 23 O 1S 0.01033 -0.01716 0.11200 -0.11645 176 2S 0.03554 0.01815 0.22046 -0.33691 177 2PX -0.00860 -0.01797 0.05744 -0.02493 178 2PY 0.00459 0.02660 -0.04323 0.03852 179 2PZ 0.01916 -0.00623 -0.01036 -0.00944 180 3S -0.11494 0.02553 -2.02323 2.62409 181 3PX 0.00013 -0.15394 -0.38037 0.75526 182 3PY 0.04642 -0.05292 0.23253 -0.37416 183 3PZ -0.06111 0.06853 0.00644 -0.04786 184 4XX -0.03605 -0.13109 0.40184 -0.30684 185 4YY 0.07986 -0.05751 0.37308 -0.35716 186 4ZZ 0.01124 -0.05020 0.38257 -0.40065 187 4XY 0.03569 0.03815 -0.03550 -0.03446 188 4XZ 0.02523 0.02967 -0.08410 0.01436 189 4YZ -0.03040 -0.02754 0.02342 -0.03674 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05399 2 2S -0.06274 0.32469 3 2PX -0.00265 -0.00114 0.38944 4 2PY -0.00303 0.00582 -0.00525 0.42584 5 2PZ 0.00125 0.00233 -0.02650 0.00357 0.35077 6 3S -0.17163 0.26591 0.00437 -0.02336 -0.00598 7 3PX 0.00291 0.00558 0.15543 0.00881 0.04148 8 3PY 0.00439 -0.02373 0.01484 0.13742 -0.00299 9 3PZ -0.00086 -0.00243 0.04233 -0.00241 0.21441 10 4XX -0.01736 -0.00270 -0.00047 -0.01452 -0.00068 11 4YY -0.01751 -0.00161 0.00372 0.01152 -0.00164 12 4ZZ -0.01249 -0.01264 0.00009 -0.00392 0.00081 13 4XY 0.00233 -0.00445 -0.01118 0.00342 0.01229 14 4XZ 0.00372 -0.00758 -0.00067 0.00848 -0.00070 15 4YZ -0.00113 0.00230 0.01236 -0.00178 0.00674 16 2 C 1S 0.01976 -0.03903 -0.00111 -0.08548 0.00031 17 2S -0.03903 0.06662 0.00769 0.17157 -0.00100 18 2PX -0.00111 0.00769 0.08686 0.00906 0.11619 19 2PY 0.08548 -0.17157 -0.00906 -0.31371 0.00438 20 2PZ 0.00031 -0.00101 0.11619 -0.00438 0.25798 21 3S 0.00060 0.02732 -0.01910 0.12846 -0.00372 22 3PX -0.00324 0.00158 0.06799 0.01779 0.08457 23 3PY 0.01202 -0.04231 -0.00061 -0.08913 0.00058 24 3PZ 0.00111 0.00201 0.07805 -0.00849 0.18115 25 4XX 0.00337 -0.00755 0.00072 -0.01116 0.00038 26 4YY -0.00601 0.01075 -0.00072 0.00494 0.00058 27 4ZZ 0.00258 -0.00559 0.00049 -0.00813 -0.00123 28 4XY 0.00026 0.00001 -0.01445 0.00082 -0.00011 29 4XZ -0.00067 0.00160 0.00060 0.00262 0.00022 30 4YZ -0.00016 -0.00003 -0.00013 -0.00038 -0.01450 31 3 C 1S -0.00328 0.00743 -0.00506 0.01005 0.00230 32 2S 0.00884 -0.01853 0.01247 -0.03047 -0.00783 33 2PX 0.00935 -0.02750 0.00597 -0.03377 -0.02079 34 2PY -0.01233 0.02714 -0.00747 0.03467 0.00319 35 2PZ -0.00516 0.01529 -0.02609 0.01585 -0.02923 36 3S 0.00350 -0.01298 0.04542 -0.02083 -0.00427 37 3PX 0.00733 -0.01677 0.01627 -0.03582 -0.01674 38 3PY -0.00281 0.00901 -0.00698 -0.00126 -0.00746 39 3PZ -0.00442 0.00999 -0.02698 0.01668 -0.01881 40 4XX 0.00054 -0.00120 0.00489 -0.00160 0.00796 41 4YY -0.00154 0.00363 -0.00165 0.00698 0.00070 42 4ZZ 0.00049 -0.00093 -0.00339 -0.00184 -0.00862 43 4XY 0.00122 -0.00231 0.00068 -0.00623 -0.00155 44 4XZ -0.00022 0.00068 0.00318 0.00013 0.00637 45 4YZ -0.00063 0.00110 -0.00124 0.00312 -0.00100 46 4 C 1S -0.00191 0.00373 0.00217 0.00181 0.01473 47 2S 0.00368 -0.00597 -0.00783 -0.00423 -0.03305 48 2PX 0.00113 -0.00319 -0.00813 -0.00456 -0.02086 49 2PY -0.00362 0.00781 -0.01988 -0.00818 -0.00039 50 2PZ -0.00519 0.00798 0.01744 0.01305 0.05454 51 3S 0.00680 -0.01570 -0.01129 -0.01141 -0.07429 52 3PX -0.00107 -0.00031 0.00198 0.00527 -0.00605 53 3PY -0.00238 0.00678 -0.02263 -0.00458 -0.01043 54 3PZ -0.00344 0.00584 0.00897 0.01291 0.03047 55 4XX -0.00032 0.00050 0.00081 0.00002 0.00314 56 4YY -0.00019 0.00029 -0.00059 0.00139 -0.00208 57 4ZZ 0.00044 -0.00070 -0.00032 -0.00223 -0.00034 58 4XY 0.00002 0.00021 -0.00096 -0.00104 -0.00102 59 4XZ -0.00005 0.00021 -0.00115 0.00043 -0.00305 60 4YZ 0.00021 -0.00089 0.00135 -0.00028 0.00108 61 5 C 1S -0.00286 0.00491 -0.00393 -0.00194 0.01042 62 2S 0.00451 -0.01372 0.01095 0.00488 -0.02665 63 2PX 0.00719 -0.01974 0.01275 0.00917 -0.01297 64 2PY -0.00107 0.00357 -0.00155 0.00198 0.00268 65 2PZ -0.00928 0.02517 -0.03432 -0.00677 0.01258 66 3S 0.01127 -0.01691 0.00806 -0.00016 -0.06511 67 3PX 0.00672 -0.00960 0.00502 0.01306 0.00291 68 3PY -0.00114 0.00666 -0.00258 0.00008 0.02279 69 3PZ -0.00895 0.01631 -0.03120 0.00305 0.01016 70 4XX -0.00105 0.00171 -0.00107 -0.00097 0.00208 71 4YY 0.00023 -0.00101 0.00128 0.00139 -0.00356 72 4ZZ -0.00040 0.00032 -0.00214 -0.00212 0.00211 73 4XY -0.00024 0.00067 -0.00010 0.00030 0.00027 74 4XZ 0.00167 -0.00389 0.00558 0.00301 -0.00750 75 4YZ 0.00024 -0.00091 0.00289 0.00141 0.00075 76 6 C 1S 0.01212 -0.02357 0.05007 0.02635 -0.02636 77 2S -0.02017 0.03693 -0.09927 -0.05852 0.05313 78 2PX -0.05712 0.11886 -0.19571 -0.12580 0.12690 79 2PY -0.02779 0.05338 -0.09790 -0.05292 0.05242 80 2PZ 0.02909 -0.06316 0.12593 0.06420 -0.01457 81 3S -0.00686 0.02053 -0.11487 -0.03210 0.06014 82 3PX -0.01229 0.03083 -0.07733 -0.06441 0.05438 83 3PY -0.01154 0.02424 -0.04436 -0.00918 0.02359 84 3PZ 0.00604 -0.01640 0.04533 0.03225 -0.01018 85 4XX -0.00364 0.00663 0.00335 -0.00613 0.00717 86 4YY 0.00124 -0.00251 0.00170 0.00921 -0.00090 87 4ZZ 0.00076 -0.00225 0.00092 -0.00034 -0.00929 88 4XY -0.00380 0.00733 -0.00732 0.00316 0.00627 89 4XZ 0.00414 -0.00795 0.00843 0.00588 0.00267 90 4YZ 0.00212 -0.00413 0.00656 -0.00137 0.00085 91 7 H 1S -0.06201 0.11617 0.19305 -0.14939 -0.09760 92 2S -0.01602 0.03020 0.17509 -0.12963 -0.08754 93 8 H 1S 0.01310 -0.02679 -0.01741 -0.04208 0.00916 94 2S 0.01608 -0.02717 -0.04659 -0.07989 0.02217 95 9 H 1S -0.00794 0.01691 -0.00173 0.02937 0.00056 96 2S -0.01071 0.02255 -0.01005 0.05365 0.00615 97 10 H 1S -0.00052 0.00081 -0.00547 -0.00258 -0.00344 98 2S -0.00083 0.00162 0.00293 -0.00739 0.01825 99 11 H 1S 0.00362 -0.00996 0.00477 0.00458 -0.02003 100 2S 0.00393 -0.00964 0.01946 -0.00110 -0.00761 101 12 H 1S 0.00890 -0.01774 0.01758 0.03276 -0.01021 102 2S 0.00911 -0.01737 0.02910 0.05999 -0.01691 103 13 C 1S -0.00033 0.00022 -0.00126 -0.00138 -0.00008 104 2S 0.00094 -0.00182 0.00456 0.00075 0.00211 105 2PX 0.00176 -0.00336 0.00674 0.00272 0.00193 106 2PY -0.00325 0.00535 -0.00856 -0.00409 0.00690 107 2PZ 0.00007 0.00034 -0.00476 -0.00064 -0.00845 108 3S 0.00114 -0.00173 0.00628 0.01146 -0.00355 109 3PX -0.00079 0.00128 -0.00097 0.00585 0.00095 110 3PY -0.00157 0.00365 -0.00612 -0.00227 0.00325 111 3PZ -0.00090 0.00153 -0.00808 -0.00168 -0.00585 112 4XX -0.00051 0.00111 -0.00221 -0.00111 -0.00006 113 4YY 0.00036 -0.00095 0.00173 0.00033 0.00072 114 4ZZ 0.00017 -0.00024 0.00072 0.00013 -0.00054 115 4XY 0.00013 -0.00066 0.00062 0.00043 -0.00103 116 4XZ 0.00008 -0.00028 0.00060 -0.00024 0.00059 117 4YZ 0.00028 -0.00035 0.00029 0.00044 -0.00131 118 14 C 1S -0.00392 0.00657 -0.01416 -0.00338 -0.00130 119 2S 0.00751 -0.01603 0.03444 0.00884 0.00306 120 2PX 0.00801 -0.02326 0.02212 0.00400 -0.01172 121 2PY -0.00324 0.00752 -0.01292 -0.00278 0.00085 122 2PZ 0.00350 -0.00502 0.01515 0.00365 -0.01805 123 3S 0.01321 -0.02472 0.07870 0.00590 0.03275 124 3PX 0.00762 -0.00709 -0.00379 -0.00154 -0.01714 125 3PY -0.00249 0.00772 -0.02095 -0.00353 -0.01167 126 3PZ 0.00184 -0.00857 0.02976 -0.01153 -0.00693 127 4XX -0.00216 0.00451 -0.01137 -0.00445 -0.00005 128 4YY 0.00031 -0.00124 0.00408 0.00166 0.00115 129 4ZZ 0.00044 -0.00170 0.00468 0.00074 0.00096 130 4XY -0.00042 0.00100 -0.00144 -0.00105 0.00159 131 4XZ 0.00116 -0.00240 0.00351 0.00099 0.00030 132 4YZ 0.00004 0.00011 -0.00002 -0.00096 0.00226 133 15 C 1S -0.00168 0.00294 -0.01060 0.00237 -0.01214 134 2S 0.00267 -0.00443 0.02342 -0.00466 0.03135 135 2PX 0.00576 -0.01036 0.03008 -0.01242 0.03326 136 2PY -0.00357 0.00848 -0.00863 -0.00673 0.02061 137 2PZ 0.00137 -0.00048 0.01261 -0.00453 0.02026 138 3S 0.00681 -0.01183 0.04297 -0.01455 0.05529 139 3PX 0.00139 -0.00554 0.00597 -0.00608 -0.00386 140 3PY -0.00273 0.00758 0.00098 -0.00159 0.02972 141 3PZ 0.00395 -0.00339 0.00373 -0.01617 0.01275 142 4XX 0.00021 -0.00060 -0.00208 -0.00186 -0.00286 143 4YY -0.00014 0.00045 0.00134 0.00159 0.00180 144 4ZZ -0.00015 0.00029 -0.00020 -0.00044 0.00042 145 4XY -0.00003 0.00053 0.00069 0.00003 0.00188 146 4XZ 0.00044 -0.00051 0.00218 -0.00080 0.00282 147 4YZ -0.00028 0.00055 -0.00079 0.00062 -0.00014 148 16 H 1S 0.00087 -0.00077 0.00177 0.00108 -0.00305 149 2S 0.00145 -0.00189 0.00650 -0.00010 0.00021 150 17 H 1S 0.00207 -0.00666 0.01541 0.00153 0.01474 151 2S 0.00134 -0.00538 0.01009 -0.00861 -0.00284 152 18 H 1S -0.00016 0.00008 -0.00104 -0.00174 0.00278 153 2S 0.00076 -0.00151 -0.01465 -0.00842 -0.02331 154 19 H 1S -0.00206 0.00422 -0.00882 -0.00332 -0.00039 155 2S -0.00382 0.00746 -0.01733 -0.00404 -0.00176 156 20 H 1S -0.00036 0.00001 0.00871 0.00134 0.02058 157 2S 0.00013 -0.00263 0.02493 0.00357 0.03952 158 21 H 1S -0.00778 0.01910 -0.02451 -0.01325 0.01591 159 2S -0.01010 0.02766 -0.03611 -0.01877 0.05428 160 22 O 1S 0.00129 -0.00334 0.00786 0.00278 0.00033 161 2S -0.00361 0.00747 -0.01419 -0.00733 0.00296 162 2PX -0.01063 0.02737 -0.04395 -0.01896 0.01282 163 2PY 0.00087 0.00524 -0.00446 0.00059 -0.00381 164 2PZ -0.00100 -0.00131 0.00184 -0.00261 0.01765 165 3S -0.00373 0.01798 -0.06143 -0.01305 -0.01755 166 3PX -0.00721 0.02158 -0.04380 -0.01194 0.00243 167 3PY 0.00041 0.00458 -0.00855 -0.00103 -0.00459 168 3PZ -0.00208 0.00062 0.00324 -0.00274 0.01952 169 4XX 0.00008 -0.00081 0.00286 0.00050 0.00080 170 4YY -0.00033 -0.00013 0.00122 -0.00003 0.00109 171 4ZZ -0.00026 -0.00067 0.00185 -0.00051 0.00169 172 4XY -0.00039 0.00135 -0.00209 -0.00059 0.00030 173 4XZ -0.00007 -0.00009 0.00035 0.00002 0.00010 174 4YZ -0.00005 -0.00010 0.00023 -0.00034 0.00089 175 23 O 1S -0.00024 0.00111 0.00127 0.00023 0.00414 176 2S 0.00092 -0.00320 -0.00127 -0.00143 -0.00615 177 2PX -0.00242 0.00346 -0.02314 -0.00061 -0.02631 178 2PY 0.00232 -0.00158 0.00439 -0.00068 -0.00110 179 2PZ -0.00027 -0.00156 -0.00191 0.00059 -0.00260 180 3S 0.00042 -0.00555 -0.01055 0.00049 -0.03723 181 3PX -0.00239 0.00260 -0.01937 0.00230 -0.02822 182 3PY 0.00202 -0.00219 0.00640 0.00076 0.00017 183 3PZ -0.00035 -0.00074 0.00024 0.00095 0.00059 184 4XX -0.00004 0.00019 0.00069 -0.00019 0.00232 185 4YY 0.00003 -0.00001 0.00040 -0.00011 0.00139 186 4ZZ 0.00027 -0.00046 0.00072 -0.00047 0.00079 187 4XY 0.00008 -0.00010 0.00067 -0.00020 0.00129 188 4XZ 0.00003 -0.00007 0.00037 0.00004 0.00026 189 4YZ -0.00002 0.00016 -0.00014 0.00023 -0.00022 6 7 8 9 10 6 3S 0.27551 7 3PX -0.01154 0.07837 8 3PY -0.01844 0.00830 0.05822 9 3PZ 0.00073 0.04669 -0.00034 0.14293 10 4XX -0.00045 -0.00008 -0.00360 -0.00014 0.00099 11 4YY -0.00254 0.00138 0.00281 -0.00047 -0.00040 12 4ZZ -0.00855 -0.00048 0.00002 0.00036 0.00026 13 4XY -0.00632 -0.00185 0.00036 0.00564 -0.00007 14 4XZ -0.00739 -0.00002 0.00265 -0.00025 -0.00024 15 4YZ 0.00223 0.00613 -0.00023 0.00633 0.00013 16 2 C 1S 0.00060 -0.00324 -0.01202 0.00111 0.00337 17 2S 0.02732 0.00158 0.04231 0.00201 -0.00755 18 2PX -0.01910 0.06799 0.00061 0.07805 0.00072 19 2PY -0.12846 -0.01779 -0.08913 0.00849 0.01116 20 2PZ -0.00373 0.08457 -0.00058 0.18115 0.00038 21 3S -0.02030 -0.00676 0.01640 -0.00605 -0.00723 22 3PX -0.00676 0.04530 0.00845 0.06188 0.00026 23 3PY -0.01640 -0.00845 -0.01708 0.00391 0.00365 24 3PZ -0.00605 0.06188 -0.00391 0.12605 0.00069 25 4XX -0.00723 0.00026 -0.00365 0.00069 0.00042 26 4YY 0.01049 0.00007 0.00168 0.00009 -0.00016 27 4ZZ -0.00399 -0.00009 -0.00227 -0.00100 0.00033 28 4XY -0.00246 -0.00537 -0.00119 -0.00263 0.00001 29 4XZ 0.00289 0.00035 0.00158 0.00046 -0.00003 30 4YZ 0.00142 -0.00253 0.00031 -0.00902 0.00003 31 3 C 1S -0.00340 0.00480 0.00154 -0.00268 -0.00006 32 2S -0.02546 0.00530 -0.01621 -0.00364 0.00010 33 2PX 0.01045 -0.02065 0.00046 -0.00743 0.00061 34 2PY 0.09584 -0.00862 0.04641 0.00385 -0.00021 35 2PZ -0.01376 -0.00417 -0.01241 -0.04001 -0.00022 36 3S -0.01997 0.01881 -0.00444 0.00600 0.00019 37 3PX 0.00420 -0.00577 -0.00585 -0.00485 0.00139 38 3PY 0.03607 -0.00707 0.00693 -0.00502 -0.00028 39 3PZ -0.00107 -0.00999 -0.00466 -0.02353 -0.00041 40 4XX -0.00189 0.00281 -0.00083 0.00623 0.00001 41 4YY 0.00650 -0.00058 0.00408 0.00015 -0.00019 42 4ZZ -0.00203 -0.00274 -0.00184 -0.00616 0.00004 43 4XY -0.00230 0.00051 -0.00190 -0.00099 0.00027 44 4XZ -0.00019 0.00283 -0.00035 0.00441 0.00006 45 4YZ 0.00154 -0.00103 0.00113 -0.00023 -0.00009 46 4 C 1S 0.00367 0.00352 0.00167 0.01063 0.00014 47 2S -0.01587 -0.00534 -0.00777 -0.02544 -0.00021 48 2PX -0.00200 -0.01183 -0.01016 -0.01572 -0.00002 49 2PY 0.01738 -0.01509 -0.00491 -0.00274 0.00142 50 2PZ 0.05676 0.00186 0.02801 0.05489 0.00026 51 3S -0.03272 -0.01324 -0.01649 -0.05266 -0.00091 52 3PX -0.00127 -0.00143 -0.00202 -0.00447 -0.00014 53 3PY 0.01654 -0.01530 -0.00003 -0.00960 0.00101 54 3PZ 0.02783 0.00123 0.01598 0.03003 -0.00012 55 4XX 0.00228 0.00015 0.00076 0.00281 0.00005 56 4YY 0.00139 -0.00040 0.00137 -0.00155 -0.00005 57 4ZZ -0.00255 0.00010 -0.00190 -0.00051 0.00007 58 4XY 0.00070 -0.00108 -0.00107 -0.00064 0.00003 59 4XZ -0.00021 -0.00075 -0.00030 -0.00214 0.00001 60 4YZ 0.00021 0.00007 0.00099 0.00108 0.00003 61 5 C 1S 0.00839 -0.00318 -0.00113 0.01128 -0.00015 62 2S -0.00538 -0.00003 0.00899 -0.02178 -0.00052 63 2PX -0.02895 0.01282 0.02070 -0.01342 -0.00066 64 2PY -0.00562 0.00754 0.00153 0.00294 -0.00058 65 2PZ 0.00290 -0.00236 -0.03506 0.01455 0.00025 66 3S 0.01168 -0.01145 0.01493 -0.04492 -0.00042 67 3PX -0.01327 0.00631 0.01215 -0.00041 -0.00070 68 3PY 0.01027 0.00392 0.00264 0.01612 -0.00007 69 3PZ -0.00816 -0.00006 -0.01373 0.00450 0.00068 70 4XX 0.00165 -0.00021 -0.00175 0.00164 0.00003 71 4YY -0.00237 0.00038 -0.00018 -0.00209 -0.00017 72 4ZZ 0.00058 -0.00050 0.00081 0.00075 0.00029 73 4XY 0.00115 -0.00051 -0.00074 0.00043 0.00002 74 4XZ -0.00419 0.00208 0.00246 -0.00392 0.00008 75 4YZ 0.00018 0.00085 0.00186 0.00097 -0.00009 76 6 C 1S 0.02208 -0.00300 0.00578 0.00119 -0.00322 77 2S 0.00062 -0.01846 -0.00515 0.01022 0.00608 78 2PX 0.11296 -0.07614 -0.07675 0.04434 -0.00296 79 2PY 0.09555 -0.03888 0.00698 0.02136 0.00678 80 2PZ -0.02447 0.02957 0.04435 -0.00187 -0.00630 81 3S -0.05107 -0.00724 0.00339 0.00615 0.00625 82 3PX 0.02618 -0.02688 -0.03342 0.01917 -0.00074 83 3PY 0.01730 -0.00859 0.00277 0.00597 0.00276 84 3PZ 0.00722 0.00469 0.01836 -0.00293 -0.00319 85 4XX 0.00750 0.00228 -0.00270 0.00575 0.00029 86 4YY -0.00649 0.00150 0.00159 -0.00087 -0.00058 87 4ZZ 0.00132 -0.00198 0.00107 -0.00570 -0.00001 88 4XY 0.00648 -0.00248 -0.00028 0.00268 -0.00034 89 4XZ -0.00799 0.00487 0.00382 0.00309 0.00008 90 4YZ -0.00299 0.00233 0.00048 0.00109 -0.00011 91 7 H 1S 0.11510 0.06150 -0.04591 -0.03084 0.00470 92 2S 0.04513 0.05294 -0.02969 -0.02559 0.00480 93 8 H 1S -0.04530 -0.00278 -0.02016 0.00132 0.00136 94 2S -0.04362 -0.01103 -0.03483 0.00406 0.00287 95 9 H 1S 0.05756 -0.00350 0.03076 0.00152 -0.00071 96 2S 0.05645 -0.00414 0.03883 0.00254 -0.00118 97 10 H 1S 0.01513 -0.01064 -0.00082 0.00123 0.00036 98 2S 0.01418 -0.00281 -0.00167 0.01613 0.00065 99 11 H 1S -0.01809 0.00667 0.00323 -0.01409 0.00021 100 2S -0.01879 0.01468 0.00113 -0.00159 0.00100 101 12 H 1S -0.06393 0.01711 -0.00175 -0.00986 -0.00300 102 2S -0.05682 0.01816 0.00304 -0.01095 -0.00465 103 13 C 1S 0.00294 -0.00201 -0.00102 -0.00008 -0.00012 104 2S -0.00678 0.00403 0.00317 0.00239 0.00039 105 2PX -0.01865 0.00882 0.00790 0.00163 0.00061 106 2PY 0.02005 -0.01206 -0.00372 0.00664 -0.00040 107 2PZ -0.00641 -0.00184 0.00068 -0.00950 -0.00046 108 3S -0.00699 0.00409 0.00692 -0.00106 0.00019 109 3PX -0.00144 0.00038 0.00359 0.00087 -0.00003 110 3PY -0.00222 0.00050 -0.00361 -0.00040 -0.00019 111 3PZ 0.00817 -0.00788 -0.00247 -0.00581 -0.00064 112 4XX 0.00401 -0.00227 -0.00132 -0.00007 -0.00015 113 4YY 0.00022 0.00060 0.00003 0.00091 0.00010 114 4ZZ -0.00434 0.00182 0.00098 -0.00083 0.00005 115 4XY 0.00107 -0.00060 0.00137 -0.00044 0.00007 116 4XZ 0.00089 -0.00006 -0.00039 0.00059 0.00003 117 4YZ -0.00368 0.00207 0.00065 -0.00190 0.00008 118 14 C 1S 0.01391 -0.01499 -0.00639 -0.00338 -0.00162 119 2S -0.02868 0.03186 0.01122 0.00869 0.00330 120 2PX -0.01711 0.01619 0.02650 0.00481 0.00826 121 2PY 0.01149 -0.00896 -0.00559 -0.00852 -0.00204 122 2PZ -0.02251 0.01669 0.00820 -0.00701 0.00487 123 3S -0.01081 0.04877 0.02561 0.03566 0.00348 124 3PX 0.00032 -0.00234 0.00314 -0.00616 0.00265 125 3PY 0.01413 -0.01140 0.00000 -0.01438 -0.00071 126 3PZ -0.00387 0.01214 0.00338 0.00276 0.00228 127 4XX -0.00040 -0.00262 -0.00208 -0.00248 0.00022 128 4YY -0.00059 0.00100 -0.00002 0.00139 -0.00022 129 4ZZ 0.00212 0.00034 0.00073 0.00166 -0.00017 130 4XY 0.00185 -0.00106 -0.00145 0.00085 -0.00016 131 4XZ -0.00328 0.00253 0.00303 0.00046 0.00045 132 4YZ -0.00043 0.00067 -0.00007 0.00134 -0.00002 133 15 C 1S 0.00538 -0.00568 0.00375 -0.01052 -0.00013 134 2S -0.00631 0.01243 -0.00582 0.02568 0.00010 135 2PX -0.04542 0.03235 -0.01743 0.02687 0.00109 136 2PY 0.00585 0.00069 -0.00083 0.01612 0.00105 137 2PZ -0.01965 0.01504 -0.00315 0.01501 -0.00026 138 3S -0.02638 0.02541 -0.02314 0.04378 0.00001 139 3PX -0.00510 0.00170 -0.00530 0.00086 0.00043 140 3PY 0.00603 0.00846 0.00403 0.02020 0.00103 141 3PZ -0.01421 0.00785 -0.00979 0.00858 0.00051 142 4XX 0.00020 -0.00235 0.00010 -0.00128 0.00000 143 4YY 0.00040 0.00179 0.00105 0.00096 0.00002 144 4ZZ 0.00043 -0.00010 -0.00091 -0.00024 0.00001 145 4XY 0.00082 0.00030 -0.00037 0.00141 -0.00020 146 4XZ -0.00418 0.00265 -0.00156 0.00184 0.00004 147 4YZ 0.00111 -0.00044 0.00019 -0.00045 -0.00019 148 16 H 1S -0.01790 0.00644 0.00456 -0.00457 0.00015 149 2S -0.03061 0.01432 0.00635 -0.00248 0.00070 150 17 H 1S 0.00527 0.00453 0.00155 0.01347 -0.00133 151 2S 0.01677 -0.00797 -0.00317 0.00183 -0.00193 152 18 H 1S 0.00701 -0.00301 -0.00241 0.00219 0.00078 153 2S 0.00374 -0.01070 -0.00493 -0.01817 0.00116 154 19 H 1S 0.01972 -0.01022 -0.00640 0.00016 -0.00056 155 2S 0.03084 -0.01774 -0.00903 -0.00134 -0.00104 156 20 H 1S 0.01201 0.00479 0.01095 0.01842 0.00037 157 2S 0.00983 0.01522 0.01482 0.03148 0.00050 158 21 H 1S 0.02229 -0.01307 -0.02350 0.01039 0.00038 159 2S 0.03303 -0.01582 -0.02964 0.03485 -0.00001 160 22 O 1S -0.00220 0.00309 0.00642 0.00144 0.00023 161 2S -0.00161 -0.00162 -0.01458 -0.00138 -0.00044 162 2PX 0.04393 -0.02978 -0.03403 0.00729 -0.00349 163 2PY -0.05523 0.02881 0.00126 -0.01497 -0.00017 164 2PZ 0.07137 -0.03279 -0.01416 0.02853 -0.00069 165 3S 0.01680 -0.02938 -0.02592 -0.02048 -0.00066 166 3PX 0.03510 -0.02877 -0.02475 -0.00024 -0.00246 167 3PY -0.03698 0.01711 -0.00122 -0.01222 -0.00014 168 3PZ 0.05329 -0.02255 -0.01261 0.02452 -0.00116 169 4XX -0.00013 0.00134 0.00018 0.00130 0.00011 170 4YY -0.00358 0.00235 0.00061 0.00019 0.00000 171 4ZZ -0.00016 0.00067 0.00030 0.00134 -0.00002 172 4XY 0.00090 -0.00077 -0.00127 -0.00025 -0.00017 173 4XZ 0.00119 -0.00052 0.00004 0.00044 0.00005 174 4YZ 0.00219 -0.00090 -0.00051 0.00126 0.00003 175 23 O 1S -0.00456 0.00269 -0.00246 0.00257 -0.00007 176 2S 0.01075 -0.00585 0.00628 -0.00282 0.00028 177 2PX 0.03241 -0.02425 0.01114 -0.02081 -0.00028 178 2PY -0.03315 0.02396 -0.00974 -0.01209 -0.00006 179 2PZ 0.01258 0.00024 -0.00282 -0.00827 -0.00002 180 3S 0.01975 -0.01763 0.00825 -0.02366 -0.00008 181 3PX 0.02413 -0.01994 0.00931 -0.02121 -0.00026 182 3PY -0.02710 0.01928 -0.00640 -0.00772 -0.00001 183 3PZ 0.01212 0.00025 -0.00106 -0.00435 -0.00004 184 4XX 0.00040 0.00060 -0.00036 0.00162 0.00001 185 4YY 0.00063 -0.00033 0.00046 0.00147 0.00002 186 4ZZ -0.00149 0.00097 -0.00022 0.00038 0.00009 187 4XY -0.00155 0.00125 -0.00061 0.00090 0.00006 188 4XZ -0.00052 0.00052 -0.00009 0.00007 0.00000 189 4YZ -0.00026 -0.00015 0.00008 -0.00003 -0.00004 11 12 13 14 15 11 4YY 0.00088 12 4ZZ 0.00001 0.00081 13 4XY 0.00004 0.00014 0.00146 14 4XZ 0.00032 0.00007 0.00026 0.00054 15 4YZ -0.00001 -0.00017 -0.00040 -0.00005 0.00087 16 2 C 1S -0.00601 0.00258 -0.00026 -0.00067 0.00016 17 2S 0.01075 -0.00559 -0.00001 0.00160 0.00003 18 2PX -0.00072 0.00049 0.01445 0.00060 0.00013 19 2PY -0.00494 0.00813 0.00082 -0.00262 -0.00038 20 2PZ 0.00058 -0.00123 0.00011 0.00022 0.01450 21 3S 0.01049 -0.00399 0.00246 0.00289 -0.00142 22 3PX 0.00007 -0.00009 0.00537 0.00035 0.00253 23 3PY -0.00168 0.00227 -0.00119 -0.00158 0.00031 24 3PZ 0.00009 -0.00100 0.00263 0.00046 0.00902 25 4XX -0.00016 0.00033 -0.00001 -0.00003 -0.00003 26 4YY -0.00007 -0.00037 0.00006 -0.00016 -0.00002 27 4ZZ -0.00037 0.00035 -0.00001 -0.00004 0.00004 28 4XY -0.00006 0.00001 0.00091 0.00005 -0.00074 29 4XZ -0.00016 -0.00004 -0.00005 0.00003 -0.00002 30 4YZ 0.00002 -0.00004 -0.00074 0.00002 -0.00017 31 3 C 1S -0.00069 -0.00006 0.00166 0.00000 -0.00090 32 2S 0.00138 0.00017 -0.00338 0.00022 0.00191 33 2PX 0.00280 -0.00036 -0.00805 -0.00067 0.00511 34 2PY -0.00288 -0.00006 0.00494 0.00000 -0.00270 35 2PZ -0.00157 0.00001 0.00525 0.00070 -0.00070 36 3S 0.00085 0.00012 -0.00554 -0.00041 0.00289 37 3PX 0.00052 -0.00002 -0.00390 -0.00048 0.00265 38 3PY -0.00067 -0.00001 0.00265 0.00044 -0.00133 39 3PZ -0.00027 -0.00050 0.00240 0.00070 -0.00079 40 4XX 0.00021 -0.00002 0.00010 0.00001 0.00034 41 4YY -0.00008 -0.00014 0.00019 0.00005 -0.00010 42 4ZZ -0.00003 0.00009 -0.00004 0.00000 -0.00037 43 4XY -0.00027 0.00018 0.00022 -0.00004 -0.00023 44 4XZ -0.00020 0.00003 0.00034 0.00002 0.00014 45 4YZ 0.00015 -0.00014 -0.00025 0.00005 -0.00008 46 4 C 1S -0.00015 -0.00040 0.00001 -0.00006 0.00026 47 2S 0.00033 0.00070 0.00031 0.00022 -0.00086 48 2PX -0.00053 0.00075 0.00049 -0.00027 -0.00047 49 2PY -0.00132 -0.00016 -0.00034 -0.00073 -0.00114 50 2PZ 0.00036 -0.00095 -0.00106 -0.00001 0.00028 51 3S 0.00145 0.00117 0.00030 0.00060 -0.00251 52 3PX -0.00009 0.00018 0.00010 0.00004 0.00025 53 3PY -0.00154 0.00024 -0.00036 -0.00089 -0.00138 54 3PZ 0.00037 -0.00058 -0.00104 -0.00013 0.00017 55 4XX 0.00002 -0.00007 -0.00004 -0.00001 0.00006 56 4YY -0.00007 0.00004 0.00005 -0.00002 -0.00013 57 4ZZ 0.00001 -0.00001 -0.00007 0.00001 0.00007 58 4XY 0.00001 -0.00004 0.00002 -0.00001 -0.00001 59 4XZ -0.00010 0.00006 0.00020 0.00000 -0.00029 60 4YZ -0.00006 0.00016 -0.00025 -0.00021 -0.00003 61 5 C 1S 0.00034 -0.00141 0.00071 0.00061 0.00069 62 2S -0.00114 0.00253 -0.00162 -0.00154 -0.00117 63 2PX -0.00128 0.00289 -0.00094 -0.00039 -0.00093 64 2PY 0.00073 -0.00080 0.00169 0.00115 0.00115 65 2PZ 0.00250 -0.00639 0.00387 0.00691 0.00302 66 3S -0.00226 0.00337 -0.00309 -0.00193 -0.00231 67 3PX -0.00046 0.00130 0.00006 0.00002 -0.00043 68 3PY -0.00015 -0.00045 0.00168 0.00031 0.00077 69 3PZ 0.00108 -0.00365 0.00265 0.00331 0.00139 70 4XX 0.00004 -0.00023 0.00010 0.00020 0.00014 71 4YY 0.00028 -0.00002 0.00003 0.00016 -0.00007 72 4ZZ -0.00026 0.00012 0.00002 -0.00030 -0.00009 73 4XY 0.00004 -0.00010 0.00004 0.00002 0.00006 74 4XZ 0.00005 0.00009 -0.00032 0.00017 0.00006 75 4YZ 0.00014 0.00014 -0.00002 -0.00015 -0.00013 76 6 C 1S 0.00122 0.00009 -0.00386 0.00267 0.00200 77 2S -0.00297 -0.00022 0.00691 -0.00543 -0.00372 78 2PX -0.00350 -0.00026 0.00738 -0.00547 -0.00626 79 2PY -0.01117 0.00015 -0.00305 -0.00522 0.00158 80 2PZ 0.00190 0.00805 -0.00644 -0.00392 -0.00181 81 3S -0.00265 -0.00102 0.00935 -0.00367 -0.00351 82 3PX -0.00166 0.00085 0.00372 -0.00209 -0.00301 83 3PY -0.00413 -0.00082 -0.00062 -0.00151 0.00103 84 3PZ 0.00098 0.00313 -0.00337 -0.00186 -0.00132 85 4XX -0.00030 -0.00028 -0.00008 -0.00013 0.00056 86 4YY 0.00076 -0.00007 0.00035 0.00037 -0.00019 87 4ZZ -0.00023 0.00028 -0.00057 -0.00008 -0.00022 88 4XY 0.00001 -0.00018 0.00027 -0.00013 -0.00012 89 4XZ 0.00011 0.00018 0.00004 0.00034 0.00039 90 4YZ 0.00003 0.00037 -0.00013 -0.00014 0.00008 91 7 H 1S -0.00243 -0.00320 -0.01270 -0.00627 0.00650 92 2S -0.00209 -0.00026 -0.01187 -0.00422 0.00597 93 8 H 1S 0.00145 0.00116 0.00832 -0.00015 -0.00416 94 2S -0.00152 0.00184 0.00860 -0.00061 -0.00421 95 9 H 1S -0.00103 -0.00037 0.00167 0.00023 -0.00093 96 2S -0.00095 -0.00067 0.00210 0.00028 -0.00125 97 10 H 1S -0.00043 0.00040 0.00003 -0.00044 -0.00102 98 2S -0.00072 0.00031 0.00055 -0.00062 -0.00046 99 11 H 1S -0.00052 0.00024 -0.00058 0.00149 0.00026 100 2S -0.00034 -0.00046 -0.00055 0.00172 0.00157 101 12 H 1S 0.00670 -0.00057 0.00499 0.00188 -0.00258 102 2S 0.00698 -0.00099 0.00307 0.00313 -0.00153 103 13 C 1S -0.00002 -0.00014 -0.00006 -0.00009 -0.00013 104 2S -0.00017 0.00022 0.00016 0.00007 0.00040 105 2PX -0.00036 0.00006 0.00018 0.00032 0.00049 106 2PY -0.00032 -0.00037 0.00059 -0.00040 -0.00057 107 2PZ 0.00010 0.00008 -0.00028 -0.00012 -0.00054 108 3S -0.00016 0.00015 0.00005 0.00020 0.00029 109 3PX 0.00001 -0.00008 0.00008 0.00017 0.00014 110 3PY -0.00008 -0.00008 0.00047 -0.00010 -0.00026 111 3PZ 0.00017 0.00041 -0.00022 -0.00024 -0.00057 112 4XX 0.00008 0.00009 -0.00004 -0.00009 -0.00006 113 4YY -0.00004 -0.00002 0.00004 0.00007 0.00004 114 4ZZ -0.00003 -0.00005 -0.00001 0.00001 0.00003 115 4XY -0.00004 -0.00007 -0.00007 0.00000 0.00008 116 4XZ -0.00002 -0.00001 0.00001 0.00000 0.00002 117 4YZ -0.00001 -0.00002 -0.00004 0.00005 0.00011 118 14 C 1S 0.00022 -0.00023 0.00002 -0.00049 -0.00119 119 2S -0.00083 -0.00033 -0.00018 0.00157 0.00256 120 2PX -0.00306 -0.00304 0.00041 0.00165 0.00365 121 2PY 0.00071 0.00006 0.00016 -0.00004 -0.00251 122 2PZ -0.00058 -0.00230 -0.00035 -0.00002 0.00258 123 3S -0.00180 0.00057 -0.00105 0.00107 0.00413 124 3PX -0.00114 -0.00099 -0.00004 0.00105 0.00065 125 3PY -0.00036 0.00040 -0.00008 -0.00060 -0.00207 126 3PZ -0.00045 -0.00031 -0.00123 -0.00041 0.00165 127 4XX -0.00023 -0.00019 0.00025 -0.00019 -0.00020 128 4YY 0.00029 -0.00004 0.00007 0.00014 0.00000 129 4ZZ 0.00000 0.00031 -0.00019 -0.00013 0.00004 130 4XY -0.00010 0.00009 -0.00012 -0.00012 -0.00010 131 4XZ -0.00019 -0.00008 -0.00001 -0.00002 0.00023 132 4YZ -0.00011 0.00006 -0.00002 0.00000 0.00003 133 15 C 1S -0.00005 -0.00009 -0.00035 -0.00029 -0.00006 134 2S 0.00029 0.00029 0.00105 0.00037 0.00002 135 2PX -0.00027 -0.00005 0.00055 0.00065 -0.00012 136 2PY -0.00149 0.00034 0.00112 -0.00098 0.00099 137 2PZ 0.00030 -0.00003 0.00045 -0.00002 -0.00067 138 3S 0.00145 -0.00047 0.00361 0.00168 0.00118 139 3PX -0.00008 0.00007 -0.00050 0.00014 -0.00057 140 3PY -0.00143 0.00020 0.00084 -0.00073 0.00109 141 3PZ -0.00016 0.00003 0.00131 0.00020 -0.00014 142 4XX 0.00009 -0.00002 -0.00042 -0.00009 0.00000 143 4YY -0.00004 -0.00003 0.00016 0.00008 0.00003 144 4ZZ -0.00008 0.00005 0.00020 -0.00003 0.00006 145 4XY 0.00006 0.00007 0.00012 -0.00001 -0.00014 146 4XZ -0.00002 0.00000 0.00013 0.00004 0.00002 147 4YZ 0.00004 0.00006 0.00005 0.00000 -0.00017 148 16 H 1S -0.00010 -0.00016 -0.00007 0.00008 0.00005 149 2S -0.00022 -0.00071 0.00004 0.00028 0.00038 150 17 H 1S -0.00024 0.00179 -0.00041 0.00013 0.00001 151 2S -0.00024 0.00247 -0.00143 -0.00097 -0.00124 152 18 H 1S -0.00054 0.00009 0.00067 -0.00002 0.00092 153 2S -0.00083 0.00017 0.00035 -0.00014 0.00034 154 19 H 1S 0.00032 0.00024 -0.00012 -0.00035 -0.00030 155 2S 0.00053 0.00033 -0.00022 -0.00047 -0.00064 156 20 H 1S 0.00026 -0.00022 -0.00120 -0.00016 0.00044 157 2S 0.00025 -0.00027 -0.00191 -0.00023 0.00219 158 21 H 1S 0.00036 -0.00226 0.00134 0.00097 0.00062 159 2S 0.00021 -0.00238 0.00304 0.00083 0.00078 160 22 O 1S 0.00011 0.00011 -0.00015 0.00008 0.00035 161 2S -0.00010 0.00019 0.00030 -0.00025 -0.00056 162 2PX 0.00128 0.00175 0.00039 -0.00157 -0.00235 163 2PY 0.00049 0.00080 0.00003 0.00030 0.00055 164 2PZ 0.00063 0.00126 0.00039 -0.00023 -0.00100 165 3S -0.00047 -0.00072 0.00104 0.00000 -0.00266 166 3PX 0.00078 0.00101 0.00047 -0.00090 -0.00222 167 3PY 0.00037 0.00043 0.00009 0.00024 0.00028 168 3PZ 0.00068 0.00118 0.00040 -0.00033 -0.00080 169 4XX 0.00001 0.00002 -0.00005 0.00001 0.00018 170 4YY 0.00004 0.00006 0.00002 0.00000 0.00009 171 4ZZ -0.00003 0.00008 -0.00001 -0.00005 0.00003 172 4XY 0.00007 0.00007 0.00002 -0.00004 -0.00012 173 4XZ 0.00000 -0.00003 0.00001 -0.00002 0.00002 174 4YZ -0.00001 0.00005 0.00001 -0.00001 0.00001 175 23 O 1S -0.00007 0.00004 0.00036 0.00004 0.00003 176 2S 0.00006 -0.00009 -0.00070 -0.00009 0.00015 177 2PX 0.00029 0.00035 -0.00165 -0.00069 0.00064 178 2PY 0.00041 0.00023 0.00008 0.00050 0.00003 179 2PZ -0.00012 0.00010 0.00022 0.00028 0.00060 180 3S 0.00036 0.00009 -0.00299 -0.00029 -0.00101 181 3PX 0.00019 0.00019 -0.00179 -0.00054 0.00017 182 3PY 0.00036 0.00009 0.00024 0.00050 0.00015 183 3PZ -0.00004 0.00010 0.00025 0.00017 0.00071 184 4XX -0.00002 0.00002 0.00012 -0.00001 0.00005 185 4YY -0.00003 -0.00001 0.00007 0.00000 0.00007 186 4ZZ -0.00005 -0.00001 0.00007 0.00002 0.00011 187 4XY -0.00006 -0.00001 0.00009 0.00002 0.00001 188 4XZ 0.00000 0.00000 0.00001 0.00001 0.00001 189 4YZ 0.00003 0.00000 -0.00001 0.00000 -0.00006 16 17 18 19 20 16 2 C 1S 2.05399 17 2S -0.06274 0.32469 18 2PX -0.00265 -0.00114 0.38944 19 2PY 0.00303 -0.00582 0.00525 0.42584 20 2PZ 0.00125 0.00233 -0.02650 -0.00357 0.35077 21 3S -0.17163 0.26591 0.00437 0.02336 -0.00598 22 3PX 0.00291 0.00558 0.15543 -0.00881 0.04148 23 3PY -0.00439 0.02373 -0.01484 0.13742 0.00299 24 3PZ -0.00086 -0.00243 0.04233 0.00241 0.21441 25 4XX -0.01736 -0.00270 -0.00047 0.01452 -0.00068 26 4YY -0.01751 -0.00161 0.00372 -0.01152 -0.00164 27 4ZZ -0.01249 -0.01264 0.00009 0.00392 0.00081 28 4XY -0.00233 0.00445 0.01118 0.00342 -0.01229 29 4XZ 0.00372 -0.00758 -0.00067 -0.00848 -0.00070 30 4YZ 0.00113 -0.00230 -0.01236 -0.00178 -0.00674 31 3 C 1S 0.01212 -0.02357 0.05007 -0.02635 -0.02636 32 2S -0.02017 0.03693 -0.09927 0.05852 0.05313 33 2PX -0.05712 0.11886 -0.19571 0.12580 0.12690 34 2PY 0.02779 -0.05338 0.09790 -0.05292 -0.05242 35 2PZ 0.02909 -0.06316 0.12593 -0.06420 -0.01457 36 3S -0.00686 0.02053 -0.11487 0.03209 0.06014 37 3PX -0.01229 0.03083 -0.07733 0.06441 0.05438 38 3PY 0.01154 -0.02424 0.04436 -0.00918 -0.02359 39 3PZ 0.00604 -0.01640 0.04533 -0.03225 -0.01018 40 4XX -0.00364 0.00663 0.00335 0.00613 0.00717 41 4YY 0.00124 -0.00251 0.00170 -0.00921 -0.00090 42 4ZZ 0.00076 -0.00225 0.00092 0.00034 -0.00929 43 4XY 0.00380 -0.00733 0.00732 0.00316 -0.00627 44 4XZ 0.00414 -0.00795 0.00843 -0.00588 0.00267 45 4YZ -0.00212 0.00413 -0.00656 -0.00137 -0.00085 46 4 C 1S -0.00286 0.00491 -0.00393 0.00194 0.01042 47 2S 0.00451 -0.01372 0.01095 -0.00488 -0.02665 48 2PX 0.00719 -0.01974 0.01275 -0.00917 -0.01297 49 2PY 0.00107 -0.00357 0.00155 0.00198 -0.00268 50 2PZ -0.00928 0.02517 -0.03432 0.00677 0.01258 51 3S 0.01127 -0.01691 0.00806 0.00016 -0.06511 52 3PX 0.00672 -0.00960 0.00502 -0.01306 0.00291 53 3PY 0.00114 -0.00666 0.00258 0.00008 -0.02279 54 3PZ -0.00895 0.01631 -0.03120 -0.00305 0.01016 55 4XX -0.00105 0.00171 -0.00107 0.00097 0.00208 56 4YY 0.00023 -0.00101 0.00128 -0.00139 -0.00356 57 4ZZ -0.00040 0.00032 -0.00214 0.00212 0.00211 58 4XY 0.00024 -0.00067 0.00010 0.00030 -0.00027 59 4XZ 0.00167 -0.00389 0.00558 -0.00301 -0.00750 60 4YZ -0.00024 0.00091 -0.00289 0.00141 -0.00075 61 5 C 1S -0.00191 0.00373 0.00217 -0.00181 0.01473 62 2S 0.00368 -0.00597 -0.00783 0.00423 -0.03305 63 2PX 0.00113 -0.00319 -0.00813 0.00456 -0.02086 64 2PY 0.00362 -0.00781 0.01988 -0.00818 0.00039 65 2PZ -0.00519 0.00798 0.01744 -0.01305 0.05454 66 3S 0.00680 -0.01570 -0.01129 0.01141 -0.07429 67 3PX -0.00107 -0.00031 0.00198 -0.00527 -0.00605 68 3PY 0.00238 -0.00678 0.02263 -0.00458 0.01043 69 3PZ -0.00344 0.00584 0.00897 -0.01291 0.03047 70 4XX -0.00032 0.00050 0.00081 -0.00002 0.00314 71 4YY -0.00019 0.00029 -0.00059 -0.00139 -0.00208 72 4ZZ 0.00044 -0.00070 -0.00032 0.00223 -0.00034 73 4XY -0.00002 -0.00021 0.00096 -0.00104 0.00102 74 4XZ -0.00005 0.00021 -0.00115 -0.00043 -0.00305 75 4YZ -0.00021 0.00089 -0.00135 -0.00028 -0.00108 76 6 C 1S -0.00328 0.00743 -0.00506 -0.01005 0.00230 77 2S 0.00884 -0.01853 0.01247 0.03047 -0.00783 78 2PX 0.00935 -0.02750 0.00597 0.03377 -0.02079 79 2PY 0.01233 -0.02714 0.00747 0.03467 -0.00319 80 2PZ -0.00516 0.01529 -0.02609 -0.01585 -0.02923 81 3S 0.00350 -0.01298 0.04542 0.02083 -0.00427 82 3PX 0.00733 -0.01677 0.01627 0.03582 -0.01674 83 3PY 0.00281 -0.00901 0.00698 -0.00126 0.00746 84 3PZ -0.00442 0.00999 -0.02698 -0.01668 -0.01881 85 4XX 0.00054 -0.00120 0.00489 0.00160 0.00796 86 4YY -0.00154 0.00363 -0.00165 -0.00698 0.00070 87 4ZZ 0.00049 -0.00093 -0.00339 0.00184 -0.00862 88 4XY -0.00122 0.00231 -0.00068 -0.00623 0.00155 89 4XZ -0.00022 0.00068 0.00318 -0.00013 0.00637 90 4YZ 0.00063 -0.00110 0.00124 0.00312 0.00100 91 7 H 1S 0.01310 -0.02679 -0.01741 0.04208 0.00916 92 2S 0.01608 -0.02717 -0.04659 0.07989 0.02217 93 8 H 1S -0.06201 0.11617 0.19305 0.14939 -0.09760 94 2S -0.01602 0.03020 0.17509 0.12963 -0.08754 95 9 H 1S 0.00890 -0.01774 0.01758 -0.03276 -0.01021 96 2S 0.00911 -0.01737 0.02910 -0.05999 -0.01691 97 10 H 1S 0.00362 -0.00996 0.00477 -0.00458 -0.02003 98 2S 0.00393 -0.00964 0.01946 0.00110 -0.00761 99 11 H 1S -0.00052 0.00081 -0.00547 0.00258 -0.00344 100 2S -0.00083 0.00162 0.00293 0.00739 0.01825 101 12 H 1S -0.00794 0.01691 -0.00173 -0.02937 0.00056 102 2S -0.01071 0.02255 -0.01005 -0.05365 0.00615 103 13 C 1S -0.00033 0.00022 -0.00126 0.00138 -0.00008 104 2S 0.00094 -0.00182 0.00456 -0.00075 0.00211 105 2PX 0.00176 -0.00336 0.00674 -0.00272 0.00193 106 2PY 0.00325 -0.00535 0.00856 -0.00409 -0.00690 107 2PZ 0.00007 0.00034 -0.00476 0.00064 -0.00845 108 3S 0.00114 -0.00173 0.00628 -0.01146 -0.00355 109 3PX -0.00079 0.00128 -0.00097 -0.00585 0.00095 110 3PY 0.00157 -0.00365 0.00612 -0.00227 -0.00325 111 3PZ -0.00090 0.00153 -0.00808 0.00168 -0.00585 112 4XX -0.00051 0.00111 -0.00221 0.00111 -0.00006 113 4YY 0.00036 -0.00095 0.00173 -0.00033 0.00072 114 4ZZ 0.00017 -0.00024 0.00072 -0.00013 -0.00054 115 4XY -0.00013 0.00066 -0.00062 0.00043 0.00103 116 4XZ 0.00008 -0.00028 0.00060 0.00024 0.00059 117 4YZ -0.00028 0.00035 -0.00029 0.00044 0.00131 118 14 C 1S -0.00168 0.00294 -0.01060 -0.00237 -0.01214 119 2S 0.00267 -0.00443 0.02342 0.00466 0.03135 120 2PX 0.00576 -0.01036 0.03008 0.01242 0.03326 121 2PY 0.00357 -0.00848 0.00863 -0.00673 -0.02061 122 2PZ 0.00137 -0.00048 0.01261 0.00453 0.02026 123 3S 0.00681 -0.01183 0.04297 0.01455 0.05529 124 3PX 0.00139 -0.00554 0.00597 0.00608 -0.00386 125 3PY 0.00273 -0.00758 -0.00098 -0.00159 -0.02972 126 3PZ 0.00395 -0.00339 0.00373 0.01617 0.01275 127 4XX 0.00021 -0.00060 -0.00208 0.00186 -0.00286 128 4YY -0.00014 0.00045 0.00134 -0.00159 0.00180 129 4ZZ -0.00015 0.00029 -0.00020 0.00044 0.00042 130 4XY 0.00003 -0.00053 -0.00069 0.00003 -0.00188 131 4XZ 0.00044 -0.00051 0.00218 0.00080 0.00282 132 4YZ 0.00028 -0.00055 0.00079 0.00062 0.00014 133 15 C 1S -0.00392 0.00657 -0.01416 0.00338 -0.00130 134 2S 0.00751 -0.01603 0.03444 -0.00884 0.00306 135 2PX 0.00801 -0.02326 0.02212 -0.00400 -0.01172 136 2PY 0.00324 -0.00752 0.01292 -0.00278 -0.00085 137 2PZ 0.00350 -0.00502 0.01515 -0.00365 -0.01805 138 3S 0.01321 -0.02472 0.07870 -0.00590 0.03275 139 3PX 0.00762 -0.00709 -0.00379 0.00154 -0.01714 140 3PY 0.00249 -0.00772 0.02095 -0.00353 0.01167 141 3PZ 0.00184 -0.00857 0.02976 0.01153 -0.00693 142 4XX -0.00216 0.00451 -0.01137 0.00445 -0.00005 143 4YY 0.00031 -0.00124 0.00408 -0.00166 0.00115 144 4ZZ 0.00044 -0.00170 0.00468 -0.00074 0.00096 145 4XY 0.00042 -0.00100 0.00144 -0.00105 -0.00159 146 4XZ 0.00116 -0.00240 0.00351 -0.00099 0.00030 147 4YZ -0.00004 -0.00011 0.00002 -0.00096 -0.00226 148 16 H 1S 0.00087 -0.00077 0.00177 -0.00108 -0.00305 149 2S 0.00145 -0.00189 0.00650 0.00010 0.00021 150 17 H 1S -0.00016 0.00008 -0.00104 0.00174 0.00278 151 2S 0.00076 -0.00151 -0.01465 0.00842 -0.02331 152 18 H 1S 0.00207 -0.00666 0.01541 -0.00153 0.01474 153 2S 0.00134 -0.00538 0.01009 0.00861 -0.00284 154 19 H 1S -0.00206 0.00422 -0.00882 0.00332 -0.00039 155 2S -0.00382 0.00746 -0.01733 0.00404 -0.00176 156 20 H 1S -0.00778 0.01910 -0.02451 0.01325 0.01591 157 2S -0.01010 0.02766 -0.03611 0.01877 0.05428 158 21 H 1S -0.00036 0.00001 0.00871 -0.00134 0.02058 159 2S 0.00013 -0.00263 0.02493 -0.00357 0.03952 160 22 O 1S -0.00024 0.00111 0.00127 -0.00023 0.00414 161 2S 0.00092 -0.00320 -0.00127 0.00143 -0.00615 162 2PX -0.00242 0.00346 -0.02314 0.00061 -0.02631 163 2PY -0.00232 0.00158 -0.00439 -0.00068 0.00110 164 2PZ -0.00027 -0.00156 -0.00191 -0.00059 -0.00260 165 3S 0.00042 -0.00555 -0.01055 -0.00049 -0.03723 166 3PX -0.00239 0.00260 -0.01937 -0.00230 -0.02822 167 3PY -0.00202 0.00219 -0.00640 0.00076 -0.00017 168 3PZ -0.00035 -0.00074 0.00024 -0.00095 0.00059 169 4XX -0.00004 0.00019 0.00069 0.00019 0.00232 170 4YY 0.00003 -0.00001 0.00040 0.00011 0.00139 171 4ZZ 0.00027 -0.00046 0.00072 0.00047 0.00079 172 4XY -0.00008 0.00010 -0.00067 -0.00020 -0.00129 173 4XZ 0.00003 -0.00007 0.00037 -0.00004 0.00026 174 4YZ 0.00002 -0.00016 0.00014 0.00023 0.00022 175 23 O 1S 0.00129 -0.00334 0.00786 -0.00278 0.00033 176 2S -0.00361 0.00747 -0.01419 0.00733 0.00296 177 2PX -0.01063 0.02737 -0.04395 0.01896 0.01282 178 2PY -0.00087 -0.00524 0.00446 0.00059 0.00381 179 2PZ -0.00100 -0.00131 0.00184 0.00261 0.01765 180 3S -0.00373 0.01798 -0.06143 0.01305 -0.01755 181 3PX -0.00721 0.02158 -0.04380 0.01194 0.00243 182 3PY -0.00041 -0.00458 0.00855 -0.00103 0.00459 183 3PZ -0.00208 0.00062 0.00324 0.00274 0.01952 184 4XX 0.00008 -0.00081 0.00286 -0.00050 0.00080 185 4YY -0.00033 -0.00013 0.00122 0.00003 0.00109 186 4ZZ -0.00026 -0.00067 0.00185 0.00051 0.00169 187 4XY 0.00039 -0.00135 0.00209 -0.00059 -0.00030 188 4XZ -0.00007 -0.00009 0.00035 -0.00002 0.00010 189 4YZ 0.00005 0.00010 -0.00023 -0.00034 -0.00089 21 22 23 24 25 21 3S 0.27551 22 3PX -0.01154 0.07837 23 3PY 0.01844 -0.00830 0.05822 24 3PZ 0.00073 0.04669 0.00034 0.14293 25 4XX -0.00045 -0.00008 0.00360 -0.00014 0.00099 26 4YY -0.00254 0.00138 -0.00281 -0.00047 -0.00040 27 4ZZ -0.00855 -0.00048 -0.00002 0.00036 0.00026 28 4XY 0.00632 0.00185 0.00036 -0.00564 0.00007 29 4XZ -0.00739 -0.00002 -0.00265 -0.00025 -0.00024 30 4YZ -0.00223 -0.00613 -0.00023 -0.00633 -0.00013 31 3 C 1S 0.02208 -0.00300 -0.00578 0.00119 -0.00322 32 2S 0.00062 -0.01846 0.00515 0.01022 0.00608 33 2PX 0.11296 -0.07614 0.07675 0.04434 -0.00296 34 2PY -0.09555 0.03888 0.00698 -0.02136 -0.00678 35 2PZ -0.02447 0.02957 -0.04435 -0.00187 -0.00630 36 3S -0.05107 -0.00724 -0.00339 0.00615 0.00625 37 3PX 0.02618 -0.02688 0.03342 0.01917 -0.00074 38 3PY -0.01730 0.00859 0.00277 -0.00597 -0.00276 39 3PZ 0.00722 0.00469 -0.01836 -0.00293 -0.00319 40 4XX 0.00750 0.00228 0.00270 0.00575 0.00029 41 4YY -0.00649 0.00150 -0.00159 -0.00087 -0.00058 42 4ZZ 0.00132 -0.00198 -0.00107 -0.00570 -0.00001 43 4XY -0.00648 0.00248 -0.00028 -0.00268 0.00034 44 4XZ -0.00799 0.00487 -0.00382 0.00309 0.00008 45 4YZ 0.00299 -0.00233 0.00048 -0.00109 0.00011 46 4 C 1S 0.00839 -0.00318 0.00113 0.01128 -0.00015 47 2S -0.00538 -0.00003 -0.00899 -0.02178 -0.00052 48 2PX -0.02895 0.01282 -0.02070 -0.01342 -0.00066 49 2PY 0.00562 -0.00754 0.00153 -0.00294 0.00058 50 2PZ 0.00290 -0.00236 0.03506 0.01455 0.00025 51 3S 0.01168 -0.01145 -0.01493 -0.04492 -0.00042 52 3PX -0.01327 0.00631 -0.01215 -0.00041 -0.00070 53 3PY -0.01027 -0.00392 0.00264 -0.01612 0.00007 54 3PZ -0.00816 -0.00006 0.01373 0.00450 0.00068 55 4XX 0.00165 -0.00021 0.00175 0.00164 0.00003 56 4YY -0.00237 0.00038 0.00018 -0.00209 -0.00017 57 4ZZ 0.00058 -0.00050 -0.00081 0.00075 0.00029 58 4XY -0.00115 0.00051 -0.00074 -0.00043 -0.00002 59 4XZ -0.00419 0.00208 -0.00246 -0.00392 0.00008 60 4YZ -0.00018 -0.00085 0.00186 -0.00097 0.00009 61 5 C 1S 0.00367 0.00352 -0.00167 0.01063 0.00014 62 2S -0.01587 -0.00535 0.00777 -0.02544 -0.00021 63 2PX -0.00200 -0.01183 0.01016 -0.01572 -0.00002 64 2PY -0.01738 0.01509 -0.00491 0.00274 -0.00142 65 2PZ 0.05676 0.00186 -0.02801 0.05489 0.00026 66 3S -0.03272 -0.01324 0.01649 -0.05266 -0.00091 67 3PX -0.00127 -0.00143 0.00202 -0.00447 -0.00014 68 3PY -0.01654 0.01530 -0.00003 0.00960 -0.00101 69 3PZ 0.02783 0.00123 -0.01598 0.03003 -0.00012 70 4XX 0.00228 0.00015 -0.00076 0.00281 0.00005 71 4YY 0.00139 -0.00040 -0.00137 -0.00155 -0.00005 72 4ZZ -0.00255 0.00010 0.00190 -0.00051 0.00007 73 4XY -0.00070 0.00108 -0.00107 0.00064 -0.00003 74 4XZ -0.00021 -0.00075 0.00030 -0.00214 0.00001 75 4YZ -0.00021 -0.00007 0.00099 -0.00108 -0.00003 76 6 C 1S -0.00340 0.00480 -0.00154 -0.00268 -0.00006 77 2S -0.02546 0.00530 0.01621 -0.00364 0.00010 78 2PX 0.01045 -0.02065 -0.00046 -0.00743 0.00061 79 2PY -0.09584 0.00862 0.04641 -0.00385 0.00021 80 2PZ -0.01376 -0.00417 0.01241 -0.04001 -0.00022 81 3S -0.01997 0.01881 0.00444 0.00600 0.00019 82 3PX 0.00421 -0.00577 0.00585 -0.00485 0.00139 83 3PY -0.03607 0.00707 0.00693 0.00502 0.00028 84 3PZ -0.00107 -0.00999 0.00466 -0.02353 -0.00041 85 4XX -0.00189 0.00281 0.00083 0.00623 0.00001 86 4YY 0.00650 -0.00058 -0.00408 0.00015 -0.00019 87 4ZZ -0.00203 -0.00274 0.00184 -0.00616 0.00004 88 4XY 0.00230 -0.00051 -0.00190 0.00099 -0.00027 89 4XZ -0.00019 0.00283 0.00035 0.00441 0.00006 90 4YZ -0.00154 0.00103 0.00113 0.00023 0.00009 91 7 H 1S -0.04530 -0.00278 0.02016 0.00132 0.00136 92 2S -0.04362 -0.01103 0.03483 0.00406 0.00287 93 8 H 1S 0.11510 0.06150 0.04591 -0.03084 0.00470 94 2S 0.04513 0.05294 0.02969 -0.02559 0.00480 95 9 H 1S -0.06393 0.01711 0.00175 -0.00986 -0.00300 96 2S -0.05682 0.01816 -0.00304 -0.01095 -0.00465 97 10 H 1S -0.01809 0.00667 -0.00323 -0.01409 0.00021 98 2S -0.01879 0.01468 -0.00113 -0.00159 0.00100 99 11 H 1S 0.01513 -0.01064 0.00082 0.00122 0.00036 100 2S 0.01418 -0.00281 0.00167 0.01613 0.00065 101 12 H 1S 0.05756 -0.00350 -0.03076 0.00152 -0.00071 102 2S 0.05645 -0.00414 -0.03883 0.00253 -0.00118 103 13 C 1S 0.00294 -0.00201 0.00102 -0.00008 -0.00012 104 2S -0.00678 0.00403 -0.00317 0.00239 0.00039 105 2PX -0.01865 0.00882 -0.00790 0.00163 0.00061 106 2PY -0.02005 0.01206 -0.00372 -0.00664 0.00040 107 2PZ -0.00641 -0.00184 -0.00068 -0.00950 -0.00046 108 3S -0.00699 0.00409 -0.00692 -0.00106 0.00019 109 3PX -0.00144 0.00038 -0.00359 0.00087 -0.00003 110 3PY 0.00222 -0.00050 -0.00361 0.00040 0.00019 111 3PZ 0.00817 -0.00788 0.00247 -0.00581 -0.00064 112 4XX 0.00401 -0.00227 0.00132 -0.00007 -0.00015 113 4YY 0.00022 0.00060 -0.00003 0.00091 0.00010 114 4ZZ -0.00434 0.00182 -0.00098 -0.00083 0.00005 115 4XY -0.00107 0.00060 0.00137 0.00044 -0.00007 116 4XZ 0.00089 -0.00006 0.00039 0.00059 0.00003 117 4YZ 0.00368 -0.00207 0.00065 0.00190 -0.00008 118 14 C 1S 0.00538 -0.00568 -0.00375 -0.01052 -0.00013 119 2S -0.00631 0.01243 0.00582 0.02568 0.00010 120 2PX -0.04542 0.03235 0.01743 0.02688 0.00109 121 2PY -0.00585 -0.00069 -0.00083 -0.01612 -0.00105 122 2PZ -0.01965 0.01504 0.00315 0.01501 -0.00026 123 3S -0.02638 0.02541 0.02314 0.04378 0.00001 124 3PX -0.00510 0.00170 0.00530 0.00086 0.00043 125 3PY -0.00603 -0.00846 0.00403 -0.02020 -0.00103 126 3PZ -0.01421 0.00785 0.00979 0.00858 0.00051 127 4XX 0.00020 -0.00235 -0.00010 -0.00128 0.00000 128 4YY 0.00040 0.00179 -0.00105 0.00096 0.00002 129 4ZZ 0.00043 -0.00010 0.00091 -0.00024 0.00001 130 4XY -0.00082 -0.00030 -0.00037 -0.00141 0.00020 131 4XZ -0.00418 0.00265 0.00156 0.00184 0.00004 132 4YZ -0.00111 0.00044 0.00019 0.00045 0.00019 133 15 C 1S 0.01391 -0.01499 0.00639 -0.00338 -0.00162 134 2S -0.02868 0.03186 -0.01122 0.00869 0.00330 135 2PX -0.01711 0.01619 -0.02650 0.00481 0.00826 136 2PY -0.01149 0.00896 -0.00559 0.00852 0.00204 137 2PZ -0.02251 0.01669 -0.00820 -0.00701 0.00487 138 3S -0.01081 0.04877 -0.02561 0.03566 0.00348 139 3PX 0.00032 -0.00234 -0.00314 -0.00616 0.00265 140 3PY -0.01413 0.01140 0.00000 0.01438 0.00071 141 3PZ -0.00387 0.01214 -0.00338 0.00276 0.00228 142 4XX -0.00040 -0.00262 0.00208 -0.00248 0.00022 143 4YY -0.00059 0.00100 0.00002 0.00139 -0.00022 144 4ZZ 0.00212 0.00034 -0.00073 0.00166 -0.00017 145 4XY -0.00185 0.00106 -0.00145 -0.00085 0.00016 146 4XZ -0.00328 0.00253 -0.00303 0.00046 0.00045 147 4YZ 0.00043 -0.00067 -0.00007 -0.00134 0.00002 148 16 H 1S -0.01790 0.00644 -0.00456 -0.00457 0.00015 149 2S -0.03061 0.01432 -0.00635 -0.00248 0.00070 150 17 H 1S 0.00701 -0.00301 0.00241 0.00219 0.00078 151 2S 0.00374 -0.01070 0.00493 -0.01817 0.00116 152 18 H 1S 0.00527 0.00453 -0.00155 0.01347 -0.00133 153 2S 0.01677 -0.00797 0.00317 0.00183 -0.00193 154 19 H 1S 0.01972 -0.01022 0.00640 0.00016 -0.00056 155 2S 0.03084 -0.01774 0.00903 -0.00134 -0.00104 156 20 H 1S 0.02229 -0.01307 0.02350 0.01039 0.00038 157 2S 0.03303 -0.01582 0.02964 0.03485 -0.00001 158 21 H 1S 0.01201 0.00479 -0.01095 0.01842 0.00037 159 2S 0.00983 0.01522 -0.01482 0.03148 0.00050 160 22 O 1S -0.00456 0.00269 0.00246 0.00257 -0.00007 161 2S 0.01075 -0.00585 -0.00628 -0.00282 0.00028 162 2PX 0.03241 -0.02425 -0.01114 -0.02081 -0.00028 163 2PY 0.03315 -0.02396 -0.00974 0.01209 0.00006 164 2PZ 0.01259 0.00024 0.00282 -0.00827 -0.00002 165 3S 0.01975 -0.01763 -0.00825 -0.02366 -0.00008 166 3PX 0.02413 -0.01994 -0.00931 -0.02121 -0.00026 167 3PY 0.02710 -0.01928 -0.00640 0.00772 0.00001 168 3PZ 0.01212 0.00025 0.00106 -0.00435 -0.00004 169 4XX 0.00040 0.00060 0.00036 0.00162 0.00001 170 4YY 0.00063 -0.00033 -0.00046 0.00147 0.00002 171 4ZZ -0.00149 0.00097 0.00022 0.00038 0.00009 172 4XY 0.00155 -0.00125 -0.00061 -0.00090 -0.00006 173 4XZ -0.00052 0.00052 0.00009 0.00007 0.00000 174 4YZ 0.00026 0.00015 0.00008 0.00003 0.00004 175 23 O 1S -0.00220 0.00309 -0.00642 0.00144 0.00023 176 2S -0.00161 -0.00162 0.01458 -0.00138 -0.00044 177 2PX 0.04393 -0.02978 0.03403 0.00729 -0.00349 178 2PY 0.05523 -0.02881 0.00126 0.01497 0.00017 179 2PZ 0.07137 -0.03279 0.01416 0.02853 -0.00069 180 3S 0.01680 -0.02938 0.02592 -0.02048 -0.00066 181 3PX 0.03510 -0.02877 0.02475 -0.00024 -0.00246 182 3PY 0.03698 -0.01711 -0.00122 0.01222 0.00014 183 3PZ 0.05329 -0.02255 0.01261 0.02452 -0.00116 184 4XX -0.00013 0.00134 -0.00018 0.00130 0.00011 185 4YY -0.00358 0.00235 -0.00061 0.00019 0.00000 186 4ZZ -0.00016 0.00067 -0.00030 0.00134 -0.00002 187 4XY -0.00090 0.00077 -0.00127 0.00025 0.00017 188 4XZ 0.00119 -0.00052 -0.00004 0.00044 0.00005 189 4YZ -0.00219 0.00090 -0.00051 -0.00126 -0.00003 26 27 28 29 30 26 4YY 0.00088 27 4ZZ 0.00001 0.00081 28 4XY -0.00004 -0.00014 0.00146 29 4XZ 0.00032 0.00007 -0.00026 0.00054 30 4YZ 0.00001 0.00017 -0.00040 0.00005 0.00087 31 3 C 1S 0.00122 0.00009 0.00386 0.00267 -0.00200 32 2S -0.00297 -0.00022 -0.00691 -0.00543 0.00372 33 2PX -0.00350 -0.00026 -0.00738 -0.00547 0.00626 34 2PY 0.01117 -0.00015 -0.00305 0.00522 0.00158 35 2PZ 0.00190 0.00805 0.00644 -0.00392 0.00181 36 3S -0.00265 -0.00102 -0.00935 -0.00367 0.00351 37 3PX -0.00166 0.00085 -0.00372 -0.00209 0.00301 38 3PY 0.00413 0.00082 -0.00062 0.00151 0.00103 39 3PZ 0.00098 0.00313 0.00337 -0.00186 0.00132 40 4XX -0.00030 -0.00028 0.00008 -0.00013 -0.00056 41 4YY 0.00076 -0.00007 -0.00035 0.00037 0.00019 42 4ZZ -0.00023 0.00028 0.00057 -0.00008 0.00022 43 4XY -0.00001 0.00018 0.00027 0.00013 -0.00012 44 4XZ 0.00011 0.00018 -0.00004 0.00034 -0.00039 45 4YZ -0.00003 -0.00037 -0.00013 0.00014 0.00008 46 4 C 1S 0.00034 -0.00141 -0.00071 0.00061 -0.00069 47 2S -0.00114 0.00253 0.00162 -0.00154 0.00117 48 2PX -0.00128 0.00289 0.00094 -0.00039 0.00093 49 2PY -0.00073 0.00080 0.00169 -0.00115 0.00115 50 2PZ 0.00250 -0.00639 -0.00387 0.00691 -0.00302 51 3S -0.00226 0.00337 0.00309 -0.00193 0.00231 52 3PX -0.00046 0.00130 -0.00006 0.00002 0.00043 53 3PY 0.00015 0.00045 0.00168 -0.00031 0.00077 54 3PZ 0.00108 -0.00365 -0.00265 0.00331 -0.00139 55 4XX 0.00004 -0.00023 -0.00010 0.00020 -0.00014 56 4YY 0.00028 -0.00002 -0.00003 0.00016 0.00007 57 4ZZ -0.00026 0.00012 -0.00002 -0.00030 0.00009 58 4XY -0.00004 0.00010 0.00004 -0.00002 0.00006 59 4XZ 0.00005 0.00009 0.00032 0.00017 -0.00006 60 4YZ -0.00014 -0.00014 -0.00002 0.00015 -0.00013 61 5 C 1S -0.00015 -0.00040 -0.00001 -0.00006 -0.00026 62 2S 0.00033 0.00070 -0.00031 0.00022 0.00086 63 2PX -0.00053 0.00075 -0.00049 -0.00027 0.00047 64 2PY 0.00132 0.00016 -0.00034 0.00073 -0.00114 65 2PZ 0.00036 -0.00095 0.00106 -0.00001 -0.00028 66 3S 0.00145 0.00117 -0.00030 0.00060 0.00251 67 3PX -0.00009 0.00018 -0.00010 0.00004 -0.00025 68 3PY 0.00154 -0.00024 -0.00036 0.00089 -0.00138 69 3PZ 0.00037 -0.00058 0.00104 -0.00013 -0.00017 70 4XX 0.00002 -0.00007 0.00004 -0.00001 -0.00006 71 4YY -0.00007 0.00004 -0.00005 -0.00002 0.00013 72 4ZZ 0.00001 -0.00001 0.00007 0.00001 -0.00007 73 4XY -0.00001 0.00004 0.00002 0.00001 -0.00001 74 4XZ -0.00010 0.00006 -0.00020 0.00000 0.00029 75 4YZ 0.00006 -0.00016 -0.00025 0.00021 -0.00003 76 6 C 1S -0.00069 -0.00006 -0.00166 0.00000 0.00090 77 2S 0.00138 0.00017 0.00338 0.00022 -0.00191 78 2PX 0.00280 -0.00036 0.00805 -0.00067 -0.00511 79 2PY 0.00288 0.00006 0.00494 0.00000 -0.00270 80 2PZ -0.00157 0.00001 -0.00525 0.00070 0.00070 81 3S 0.00085 0.00012 0.00554 -0.00041 -0.00289 82 3PX 0.00052 -0.00002 0.00390 -0.00048 -0.00265 83 3PY 0.00067 0.00001 0.00265 -0.00044 -0.00133 84 3PZ -0.00027 -0.00050 -0.00240 0.00070 0.00079 85 4XX 0.00021 -0.00002 -0.00010 0.00001 -0.00034 86 4YY -0.00008 -0.00014 -0.00019 0.00005 0.00010 87 4ZZ -0.00003 0.00009 0.00004 0.00000 0.00037 88 4XY 0.00027 -0.00018 0.00022 0.00004 -0.00023 89 4XZ -0.00020 0.00003 -0.00034 0.00002 -0.00014 90 4YZ -0.00015 0.00014 -0.00025 -0.00005 -0.00008 91 7 H 1S 0.00145 0.00116 -0.00832 -0.00015 0.00416 92 2S -0.00152 0.00184 -0.00860 -0.00061 0.00421 93 8 H 1S -0.00243 -0.00320 0.01270 -0.00627 -0.00650 94 2S -0.00209 -0.00026 0.01187 -0.00422 -0.00597 95 9 H 1S 0.00670 -0.00057 -0.00499 0.00188 0.00258 96 2S 0.00698 -0.00099 -0.00307 0.00313 0.00153 97 10 H 1S -0.00052 0.00024 0.00058 0.00149 -0.00026 98 2S -0.00034 -0.00046 0.00055 0.00172 -0.00157 99 11 H 1S -0.00043 0.00040 -0.00003 -0.00044 0.00102 100 2S -0.00072 0.00031 -0.00055 -0.00062 0.00046 101 12 H 1S -0.00103 -0.00037 -0.00167 0.00023 0.00093 102 2S -0.00095 -0.00067 -0.00210 0.00028 0.00125 103 13 C 1S -0.00002 -0.00014 0.00006 -0.00009 0.00013 104 2S -0.00017 0.00022 -0.00016 0.00007 -0.00040 105 2PX -0.00036 0.00006 -0.00018 0.00032 -0.00049 106 2PY 0.00032 0.00037 0.00059 0.00040 -0.00057 107 2PZ 0.00010 0.00008 0.00028 -0.00012 0.00054 108 3S -0.00016 0.00015 -0.00005 0.00020 -0.00029 109 3PX 0.00001 -0.00008 -0.00008 0.00017 -0.00014 110 3PY 0.00008 0.00008 0.00047 0.00010 -0.00026 111 3PZ 0.00017 0.00041 0.00022 -0.00024 0.00057 112 4XX 0.00008 0.00009 0.00004 -0.00009 0.00006 113 4YY -0.00004 -0.00002 -0.00004 0.00007 -0.00004 114 4ZZ -0.00003 -0.00005 0.00001 0.00001 -0.00003 115 4XY 0.00004 0.00007 -0.00007 0.00000 0.00008 116 4XZ -0.00002 -0.00001 -0.00001 0.00000 -0.00002 117 4YZ 0.00001 0.00002 -0.00004 -0.00005 0.00011 118 14 C 1S -0.00005 -0.00009 0.00035 -0.00029 0.00006 119 2S 0.00029 0.00029 -0.00105 0.00037 -0.00002 120 2PX -0.00027 -0.00005 -0.00055 0.00065 0.00012 121 2PY 0.00149 -0.00034 0.00112 0.00098 0.00099 122 2PZ 0.00030 -0.00003 -0.00045 -0.00002 0.00067 123 3S 0.00145 -0.00047 -0.00361 0.00168 -0.00118 124 3PX -0.00008 0.00007 0.00050 0.00014 0.00057 125 3PY 0.00143 -0.00020 0.00084 0.00073 0.00109 126 3PZ -0.00016 0.00003 -0.00131 0.00020 0.00014 127 4XX 0.00009 -0.00002 0.00042 -0.00009 0.00000 128 4YY -0.00004 -0.00003 -0.00016 0.00008 -0.00003 129 4ZZ -0.00008 0.00005 -0.00020 -0.00003 -0.00006 130 4XY -0.00006 -0.00007 0.00012 0.00001 -0.00014 131 4XZ -0.00002 0.00000 -0.00013 0.00004 -0.00002 132 4YZ -0.00004 -0.00006 0.00005 0.00000 -0.00017 133 15 C 1S 0.00022 -0.00023 -0.00002 -0.00049 0.00119 134 2S -0.00083 -0.00033 0.00018 0.00157 -0.00256 135 2PX -0.00306 -0.00304 -0.00041 0.00165 -0.00365 136 2PY -0.00071 -0.00006 0.00016 0.00004 -0.00251 137 2PZ -0.00058 -0.00230 0.00035 -0.00002 -0.00258 138 3S -0.00180 0.00057 0.00105 0.00107 -0.00413 139 3PX -0.00114 -0.00099 0.00004 0.00105 -0.00065 140 3PY 0.00036 -0.00040 -0.00008 0.00060 -0.00207 141 3PZ -0.00045 -0.00031 0.00123 -0.00041 -0.00165 142 4XX -0.00023 -0.00019 -0.00025 -0.00019 0.00020 143 4YY 0.00029 -0.00004 -0.00007 0.00014 0.00000 144 4ZZ 0.00000 0.00031 0.00019 -0.00013 -0.00004 145 4XY 0.00010 -0.00009 -0.00012 0.00012 -0.00010 146 4XZ -0.00019 -0.00008 0.00001 -0.00002 -0.00023 147 4YZ 0.00011 -0.00006 -0.00002 0.00000 0.00003 148 16 H 1S -0.00010 -0.00016 0.00007 0.00008 -0.00005 149 2S -0.00022 -0.00071 -0.00004 0.00028 -0.00038 150 17 H 1S -0.00054 0.00009 -0.00067 -0.00002 -0.00092 151 2S -0.00083 0.00017 -0.00035 -0.00014 -0.00034 152 18 H 1S -0.00024 0.00179 0.00041 0.00013 -0.00001 153 2S -0.00024 0.00247 0.00143 -0.00097 0.00124 154 19 H 1S 0.00032 0.00024 0.00012 -0.00035 0.00030 155 2S 0.00053 0.00033 0.00022 -0.00047 0.00064 156 20 H 1S 0.00036 -0.00226 -0.00134 0.00097 -0.00062 157 2S 0.00021 -0.00238 -0.00304 0.00083 -0.00078 158 21 H 1S 0.00026 -0.00022 0.00120 -0.00016 -0.00044 159 2S 0.00025 -0.00027 0.00191 -0.00023 -0.00219 160 22 O 1S -0.00007 0.00004 -0.00036 0.00004 -0.00003 161 2S 0.00006 -0.00009 0.00070 -0.00009 -0.00015 162 2PX 0.00029 0.00035 0.00165 -0.00069 -0.00064 163 2PY -0.00041 -0.00023 0.00008 -0.00050 0.00003 164 2PZ -0.00012 0.00010 -0.00022 0.00028 -0.00060 165 3S 0.00036 0.00009 0.00299 -0.00029 0.00101 166 3PX 0.00019 0.00019 0.00179 -0.00054 -0.00017 167 3PY -0.00036 -0.00009 0.00024 -0.00050 0.00015 168 3PZ -0.00004 0.00010 -0.00025 0.00017 -0.00071 169 4XX -0.00002 0.00002 -0.00012 -0.00001 -0.00005 170 4YY -0.00003 -0.00001 -0.00007 0.00000 -0.00007 171 4ZZ -0.00005 -0.00001 -0.00007 0.00002 -0.00011 172 4XY 0.00006 0.00001 0.00009 -0.00002 0.00001 173 4XZ 0.00000 0.00000 -0.00001 0.00001 -0.00001 174 4YZ -0.00003 0.00000 -0.00001 0.00000 -0.00006 175 23 O 1S 0.00011 0.00011 0.00015 0.00008 -0.00035 176 2S -0.00010 0.00019 -0.00030 -0.00025 0.00056 177 2PX 0.00128 0.00175 -0.00039 -0.00157 0.00235 178 2PY -0.00049 -0.00080 0.00003 -0.00030 0.00055 179 2PZ 0.00063 0.00126 -0.00039 -0.00023 0.00100 180 3S -0.00047 -0.00072 -0.00104 0.00000 0.00266 181 3PX 0.00078 0.00101 -0.00047 -0.00090 0.00222 182 3PY -0.00037 -0.00043 0.00009 -0.00024 0.00028 183 3PZ 0.00068 0.00118 -0.00040 -0.00033 0.00080 184 4XX 0.00001 0.00002 0.00005 0.00001 -0.00018 185 4YY 0.00004 0.00006 -0.00002 0.00000 -0.00009 186 4ZZ -0.00003 0.00008 0.00001 -0.00005 -0.00003 187 4XY -0.00007 -0.00007 0.00002 0.00004 -0.00012 188 4XZ 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 189 4YZ 0.00001 -0.00005 0.00001 0.00001 0.00001 31 32 33 34 35 31 3 C 1S 2.05302 32 2S -0.05098 0.30960 33 2PX 0.00174 -0.00239 0.38960 34 2PY -0.00479 0.00151 0.00080 0.41077 35 2PZ 0.00055 0.00557 -0.00211 -0.00222 0.38511 36 3S -0.22034 0.29754 -0.02917 -0.00406 -0.03920 37 3PX 0.00087 0.00285 0.15942 0.00332 0.00384 38 3PY 0.02008 -0.00341 0.01139 0.15884 0.02148 39 3PZ 0.00295 -0.00338 0.01469 -0.00040 0.17057 40 4XX -0.01384 -0.00697 0.00129 -0.00956 -0.00981 41 4YY -0.01739 0.00095 0.00097 0.02307 0.00003 42 4ZZ -0.01367 -0.00693 -0.00189 -0.00955 0.00992 43 4XY -0.00011 0.00017 -0.01161 0.00131 0.00047 44 4XZ 0.00002 -0.00014 -0.01384 0.00038 -0.00123 45 4YZ -0.00001 -0.00023 0.00075 -0.00172 -0.01102 46 4 C 1S 0.01012 -0.01684 0.00443 0.02244 -0.05650 47 2S -0.01894 0.02796 -0.00994 -0.04261 0.11405 48 2PX -0.00256 0.00643 0.00828 -0.00574 0.01925 49 2PY -0.01807 0.03919 -0.00899 -0.02613 0.10246 50 2PZ 0.05794 -0.12441 0.02032 0.10189 -0.28238 51 3S 0.01394 0.00922 -0.01705 -0.07641 0.13173 52 3PX 0.00003 0.00119 0.00664 -0.00187 0.01078 53 3PY -0.00620 0.01202 -0.01039 0.00043 0.04928 54 3PZ 0.00650 -0.03462 -0.00020 0.04349 -0.14953 55 4XX 0.00211 -0.00482 0.00185 0.00118 -0.00734 56 4YY 0.00099 -0.00257 0.00041 0.00939 -0.00377 57 4ZZ -0.00507 0.00991 -0.00190 -0.00725 0.00545 58 4XY -0.00024 0.00038 0.00143 0.00041 0.00075 59 4XZ 0.00058 -0.00112 -0.01081 0.00071 -0.00132 60 4YZ 0.00352 -0.00668 0.00074 -0.00495 -0.00862 61 5 C 1S -0.00214 0.00469 -0.00148 -0.00943 0.00507 62 2S 0.00465 -0.01037 0.00355 0.01853 -0.01621 63 2PX -0.00006 -0.00039 -0.00076 0.00050 0.00012 64 2PY 0.00872 -0.02521 0.00268 0.03599 -0.03447 65 2PZ -0.00357 0.01853 -0.00311 -0.00997 0.02011 66 3S -0.00315 -0.01531 0.01060 0.07192 -0.01791 67 3PX -0.00014 -0.00095 -0.00808 0.00132 -0.00097 68 3PY 0.00489 -0.01712 0.00119 0.04885 -0.02824 69 3PZ 0.00047 0.01076 -0.00097 -0.00727 0.01771 70 4XX -0.00040 0.00114 -0.00029 -0.00053 0.00062 71 4YY -0.00056 0.00070 -0.00016 -0.00142 0.00163 72 4ZZ 0.00004 -0.00092 0.00019 0.00081 -0.00149 73 4XY -0.00003 0.00011 0.00004 -0.00029 0.00046 74 4XZ -0.00010 0.00023 0.00073 -0.00012 0.00051 75 4YZ 0.00133 -0.00308 0.00070 0.00425 -0.00859 76 6 C 1S -0.00528 0.00597 0.00157 -0.00885 0.00014 77 2S 0.00597 -0.02371 -0.00019 0.02928 -0.00562 78 2PX 0.00157 -0.00019 -0.04579 0.00215 0.00330 79 2PY 0.00885 -0.02928 -0.00215 0.02687 -0.00119 80 2PZ 0.00014 -0.00562 0.00330 0.00119 -0.04950 81 3S 0.03117 -0.01935 -0.02340 0.01287 0.02430 82 3PX 0.00012 -0.00011 -0.03202 0.00061 -0.00516 83 3PY 0.01189 -0.00134 -0.01695 -0.02342 0.01886 84 3PZ 0.00150 -0.00494 0.00700 0.00279 -0.02894 85 4XX -0.00025 -0.00065 -0.00009 0.00168 -0.00019 86 4YY -0.00120 0.00102 0.00013 -0.00181 -0.00021 87 4ZZ -0.00049 -0.00057 0.00052 0.00151 0.00001 88 4XY 0.00018 -0.00033 -0.00202 0.00015 0.00011 89 4XZ -0.00010 0.00010 0.00057 -0.00015 -0.00100 90 4YZ -0.00016 0.00014 0.00034 -0.00004 -0.00171 91 7 H 1S -0.00742 0.01688 0.03257 -0.01824 -0.01784 92 2S -0.01145 0.02096 0.06226 -0.03192 -0.03803 93 8 H 1S 0.01153 -0.02362 -0.04766 -0.00026 0.02427 94 2S 0.01520 -0.02315 -0.08514 -0.00753 0.04793 95 9 H 1S -0.05608 0.10544 0.00614 0.27037 -0.00557 96 2S -0.01377 0.02460 0.01040 0.24020 -0.01037 97 10 H 1S 0.00783 -0.02083 -0.01372 0.00094 -0.03020 98 2S 0.01102 -0.02467 -0.03171 0.00314 -0.05947 99 11 H 1S -0.00287 0.01063 0.00148 -0.00840 0.01856 100 2S -0.00446 0.01308 0.00368 -0.01818 0.02417 101 12 H 1S -0.00260 0.00916 -0.00055 -0.00785 0.00096 102 2S -0.00319 0.01548 -0.00352 -0.02260 0.00717 103 13 C 1S 0.00100 -0.00200 0.00442 0.00068 0.00208 104 2S -0.00220 0.00672 -0.01218 -0.00319 -0.00576 105 2PX -0.00277 0.00752 -0.01168 -0.00240 -0.00720 106 2PY -0.00135 0.00425 -0.01309 0.00410 0.00097 107 2PZ 0.00172 -0.00540 0.01088 0.00328 0.00648 108 3S -0.00413 0.00690 -0.02200 -0.00687 -0.00334 109 3PX -0.00130 0.00118 -0.00257 -0.00046 -0.00262 110 3PY -0.00028 0.00054 -0.00761 -0.00038 0.00308 111 3PZ 0.00346 -0.00715 0.01865 0.00517 0.01017 112 4XX 0.00092 -0.00128 0.00319 0.00065 0.00112 113 4YY 0.00025 -0.00027 -0.00019 0.00018 0.00031 114 4ZZ -0.00081 0.00119 -0.00249 -0.00090 -0.00087 115 4XY 0.00057 -0.00104 0.00284 0.00085 0.00068 116 4XZ 0.00010 -0.00014 -0.00024 -0.00038 0.00016 117 4YZ 0.00081 -0.00133 0.00278 0.00045 0.00110 118 14 C 1S -0.00238 0.00631 -0.00740 -0.01000 -0.00175 119 2S 0.00640 -0.01146 0.02171 0.01951 0.01102 120 2PX 0.00199 -0.00994 0.00635 0.00660 0.00417 121 2PY 0.01028 -0.02746 0.03213 0.03839 0.02274 122 2PZ 0.00352 -0.01015 0.01751 0.00662 0.00638 123 3S -0.00411 -0.02631 0.02824 0.08007 -0.03243 124 3PX 0.00009 -0.00476 0.00217 0.00339 0.00961 125 3PY 0.00453 -0.01911 0.02206 0.04770 0.00646 126 3PZ -0.00269 -0.00686 0.00806 0.00448 -0.01930 127 4XX -0.00029 0.00023 -0.00063 -0.00026 0.00036 128 4YY -0.00040 0.00039 -0.00089 -0.00089 -0.00093 129 4ZZ -0.00016 0.00041 0.00006 -0.00015 -0.00068 130 4XY -0.00091 0.00179 -0.00519 -0.00369 -0.00338 131 4XZ 0.00020 -0.00108 0.00088 0.00075 -0.00019 132 4YZ -0.00101 0.00190 -0.00521 -0.00246 -0.00303 133 15 C 1S 0.01024 -0.02008 0.05362 0.02236 0.02902 134 2S -0.02111 0.03066 -0.11407 -0.04273 -0.06649 135 2PX -0.04498 0.08938 -0.18317 -0.08834 -0.12829 136 2PY -0.02025 0.04300 -0.10342 -0.02774 -0.05755 137 2PZ -0.03711 0.07392 -0.15683 -0.05676 -0.08309 138 3S 0.01901 0.01533 -0.11849 -0.07240 -0.02479 139 3PX 0.00045 0.00968 -0.05462 -0.03283 -0.06168 140 3PY -0.00603 0.00739 -0.04706 0.00814 -0.03750 141 3PZ -0.00139 0.02340 -0.06789 -0.02491 -0.01505 142 4XX -0.00364 0.00640 0.00358 -0.00504 -0.00845 143 4YY 0.00106 -0.00310 0.00380 0.01019 0.00227 144 4ZZ 0.00054 -0.00136 0.00075 -0.00087 0.01064 145 4XY -0.00298 0.00535 -0.00620 0.00490 -0.00476 146 4XZ -0.00473 0.00874 -0.01162 -0.00542 -0.00047 147 4YZ -0.00182 0.00327 -0.00347 0.00328 -0.00086 148 16 H 1S -0.00263 0.00342 -0.00733 -0.00240 -0.00378 149 2S -0.00628 0.00862 -0.01906 -0.00556 -0.01307 150 17 H 1S -0.00372 0.01040 -0.01864 -0.00922 -0.01491 151 2S -0.00583 0.01238 -0.02702 -0.01838 -0.02503 152 18 H 1S 0.01136 -0.02360 0.02778 0.00189 0.03538 153 2S 0.01650 -0.02758 0.05159 0.00208 0.07632 154 19 H 1S 0.00319 -0.00506 0.01153 0.00224 0.00446 155 2S 0.00610 -0.01071 0.02666 0.00645 0.00899 156 20 H 1S 0.00688 -0.01982 0.01692 0.00046 -0.02874 157 2S 0.01274 -0.02778 0.05550 0.00578 -0.05086 158 21 H 1S -0.00240 0.00977 -0.00444 -0.00824 0.01573 159 2S -0.00391 0.01187 -0.01816 -0.01599 0.02062 160 22 O 1S -0.00022 -0.00072 0.00074 0.00064 -0.00149 161 2S -0.00067 0.00267 -0.00541 -0.00318 -0.00102 162 2PX -0.00124 0.00965 -0.01138 -0.00835 -0.00300 163 2PY -0.00127 0.00629 -0.00717 -0.00979 -0.00509 164 2PZ 0.00288 -0.00309 0.00684 0.00819 0.00371 165 3S 0.00556 -0.00209 0.00439 -0.00246 0.02789 166 3PX 0.00001 0.00788 -0.01031 -0.00859 0.00453 167 3PY -0.00023 0.00470 -0.00195 -0.00993 -0.00075 168 3PZ 0.00202 -0.00095 0.00364 0.00675 0.00220 169 4XX 0.00006 -0.00003 0.00011 -0.00047 -0.00057 170 4YY -0.00039 0.00048 -0.00091 -0.00040 -0.00150 171 4ZZ -0.00063 0.00065 -0.00220 -0.00102 -0.00190 172 4XY 0.00037 -0.00034 0.00084 0.00087 0.00090 173 4XZ 0.00008 -0.00016 0.00018 0.00024 0.00024 174 4YZ -0.00009 0.00037 -0.00078 -0.00053 -0.00052 175 23 O 1S -0.00203 0.00615 -0.01184 0.00081 0.00126 176 2S 0.00429 -0.01160 0.02482 -0.00260 -0.00004 177 2PX 0.01889 -0.03389 0.07598 0.01341 0.01502 178 2PY 0.00489 -0.01136 0.01306 -0.00477 0.01076 179 2PZ 0.01755 -0.02290 0.04771 0.01895 0.02327 180 3S 0.00654 -0.02604 0.06851 -0.00157 -0.02390 181 3PX 0.01342 -0.02771 0.06538 0.00956 0.00437 182 3PY 0.00392 -0.00753 0.00806 -0.00475 0.01460 183 3PZ 0.01573 -0.02261 0.04747 0.02044 0.02716 184 4XX -0.00087 0.00151 -0.00648 -0.00171 -0.00163 185 4YY -0.00059 0.00149 -0.00095 0.00124 0.00029 186 4ZZ 0.00030 0.00004 0.00123 0.00018 0.00329 187 4XY -0.00077 0.00184 -0.00410 -0.00094 -0.00072 188 4XZ -0.00011 0.00076 -0.00110 -0.00026 -0.00010 189 4YZ -0.00038 0.00040 -0.00050 0.00043 0.00005 36 37 38 39 40 36 3S 0.37845 37 3PX -0.01024 0.07330 38 3PY -0.04100 0.00763 0.08221 39 3PZ -0.03791 0.00695 0.01547 0.08421 40 4XX -0.00643 0.00039 -0.00322 -0.00395 0.00139 41 4YY 0.00360 0.00041 0.00798 0.00021 -0.00065 42 4ZZ -0.00764 -0.00070 -0.00270 0.00421 -0.00002 43 4XY 0.00086 -0.00396 0.00024 -0.00011 -0.00011 44 4XZ 0.00048 -0.00485 -0.00012 -0.00109 0.00009 45 4YZ 0.00092 0.00000 -0.00147 -0.00384 0.00028 46 4 C 1S -0.00154 0.00097 0.00992 -0.01140 0.00217 47 2S 0.00834 -0.00149 -0.01700 0.03225 -0.00521 48 2PX -0.00508 0.01573 0.00181 0.01404 -0.00162 49 2PY 0.02466 -0.00436 -0.01204 0.05588 -0.00080 50 2PZ -0.10022 0.00523 0.02273 -0.12381 0.00813 51 3S -0.02290 -0.00299 -0.01733 0.03952 -0.00479 52 3PX -0.00491 0.00781 0.00116 0.00766 -0.00075 53 3PY 0.01336 -0.00458 -0.00612 0.02473 -0.00152 54 3PZ 0.00043 -0.00195 -0.00292 -0.06954 0.00315 55 4XX -0.00480 0.00056 -0.00004 -0.00297 0.00042 56 4YY -0.00180 0.00012 0.00368 -0.00170 -0.00022 57 4ZZ 0.00954 -0.00058 -0.00264 0.00262 -0.00009 58 4XY -0.00007 0.00156 0.00029 0.00069 -0.00008 59 4XZ -0.00112 -0.00378 0.00018 -0.00062 -0.00008 60 4YZ -0.00490 0.00008 -0.00346 -0.00433 0.00036 61 5 C 1S 0.00532 -0.00032 -0.00550 0.00372 0.00062 62 2S -0.00624 -0.00056 0.00892 -0.00950 -0.00137 63 2PX 0.00387 -0.01604 -0.00070 -0.00428 -0.00078 64 2PY -0.02349 0.00447 0.01229 -0.03367 -0.00214 65 2PZ -0.01350 0.00114 0.02857 0.02332 0.00283 66 3S -0.01040 0.00190 0.02970 -0.01137 -0.00294 67 3PX 0.00354 -0.01089 -0.00077 -0.00295 -0.00017 68 3PY -0.01282 0.00240 0.01603 -0.02066 -0.00097 69 3PZ -0.00766 0.00082 0.01103 0.01621 0.00097 70 4XX 0.00001 -0.00001 0.00105 0.00138 0.00022 71 4YY 0.00025 0.00008 -0.00025 -0.00021 -0.00021 72 4ZZ 0.00021 0.00000 -0.00109 -0.00064 0.00004 73 4XY -0.00037 0.00093 0.00000 0.00051 0.00001 74 4XZ 0.00059 0.00016 -0.00013 0.00005 -0.00010 75 4YZ -0.00178 0.00015 0.00073 -0.00420 0.00013 76 6 C 1S 0.03117 0.00012 -0.01189 0.00150 -0.00025 77 2S -0.01935 -0.00011 0.00134 -0.00494 -0.00065 78 2PX -0.02340 -0.03202 0.01695 0.00700 -0.00009 79 2PY -0.01287 -0.00061 -0.02342 -0.00279 -0.00168 80 2PZ 0.02430 -0.00516 -0.01886 -0.02894 -0.00019 81 3S -0.01566 -0.00974 -0.01099 0.00484 -0.00139 82 3PX -0.00974 -0.01998 0.00698 -0.00090 0.00051 83 3PY 0.01099 -0.00698 -0.02660 0.00651 -0.00104 84 3PZ 0.00484 -0.00090 -0.00651 -0.01158 -0.00044 85 4XX -0.00139 0.00051 0.00104 -0.00044 0.00030 86 4YY 0.00013 -0.00013 0.00047 0.00022 -0.00003 87 4ZZ -0.00035 -0.00012 0.00061 0.00022 -0.00019 88 4XY -0.00063 -0.00198 0.00036 0.00003 0.00005 89 4XZ 0.00131 -0.00002 -0.00063 -0.00098 0.00021 90 4YZ 0.00103 0.00014 -0.00024 -0.00191 0.00006 91 7 H 1S 0.03415 0.02742 -0.00583 -0.01561 0.00071 92 2S 0.04065 0.03878 -0.01541 -0.02428 0.00142 93 8 H 1S -0.04966 -0.02254 0.00604 0.01016 0.00463 94 2S -0.04539 -0.03500 0.00408 0.01862 0.00244 95 9 H 1S 0.10704 0.00531 0.09927 -0.00378 -0.00892 96 2S 0.03217 0.00446 0.08314 -0.00320 -0.00724 97 10 H 1S -0.02657 0.00098 -0.00532 -0.01489 0.00032 98 2S -0.02594 -0.00695 -0.00407 -0.02414 0.00230 99 11 H 1S 0.00359 -0.00743 0.00738 0.01370 0.00034 100 2S 0.00871 -0.00382 0.00011 0.01439 0.00088 101 12 H 1S -0.00023 -0.00107 0.01398 0.00189 0.00036 102 2S 0.01087 -0.00229 0.00502 0.00619 -0.00030 103 13 C 1S -0.00480 0.00088 0.00019 0.00156 0.00009 104 2S 0.00642 -0.00152 0.00288 -0.00785 0.00002 105 2PX 0.02039 0.00007 -0.00081 -0.01694 -0.00104 106 2PY -0.00063 0.00361 0.01088 -0.00208 -0.00139 107 2PZ 0.00950 0.00743 -0.01140 0.00711 -0.00035 108 3S 0.00701 -0.00630 0.00115 -0.00685 -0.00026 109 3PX -0.00086 0.00034 0.00387 -0.00561 -0.00031 110 3PY -0.01403 -0.00278 0.00627 0.00199 -0.00076 111 3PZ -0.02270 0.00890 0.00784 0.01129 0.00016 112 4XX -0.00779 0.00181 0.00355 0.00160 0.00042 113 4YY -0.00237 -0.00084 0.00081 0.00133 -0.00024 114 4ZZ 0.01021 -0.00073 -0.00481 -0.00256 -0.00013 115 4XY -0.00315 0.00208 0.00166 0.00090 0.00020 116 4XZ -0.00188 -0.00041 0.00024 0.00116 0.00001 117 4YZ -0.00756 0.00060 0.00197 0.00177 0.00019 118 14 C 1S 0.00233 -0.00348 -0.00226 -0.00298 -0.00021 119 2S -0.01535 0.01150 0.00949 0.00837 0.00012 120 2PX 0.00758 0.01143 -0.01436 0.00807 -0.00008 121 2PY -0.04319 0.02550 0.01142 0.03358 -0.00321 122 2PZ -0.01990 0.02760 -0.00953 0.00083 -0.00018 123 3S -0.01393 0.00706 0.02115 -0.00867 0.00126 124 3PX -0.00921 0.00133 0.00218 0.00907 -0.00056 125 3PY -0.02662 0.00970 0.01495 0.01360 -0.00268 126 3PZ -0.00874 0.01256 -0.00274 -0.00974 0.00127 127 4XX -0.00081 -0.00061 -0.00042 -0.00082 -0.00011 128 4YY 0.00016 0.00088 -0.00021 0.00074 0.00014 129 4ZZ 0.00103 -0.00112 0.00049 -0.00085 0.00007 130 4XY 0.00207 -0.00235 -0.00196 -0.00145 -0.00002 131 4XZ 0.00209 0.00072 -0.00216 -0.00011 0.00002 132 4YZ 0.00392 -0.00295 -0.00154 -0.00177 0.00020 133 15 C 1S 0.00640 0.00508 0.00309 0.00884 -0.00318 134 2S 0.01242 -0.02567 -0.01527 -0.02322 0.00579 135 2PX 0.09418 -0.08173 -0.04107 -0.05837 -0.00090 136 2PY 0.04000 -0.05126 -0.00883 -0.04555 0.00450 137 2PZ 0.11475 -0.06660 -0.03992 -0.04220 0.00538 138 3S -0.02575 -0.01992 -0.00961 -0.00274 0.00595 139 3PX -0.01105 -0.02162 -0.00476 -0.02077 0.00149 140 3PY 0.01135 -0.02588 -0.00222 -0.02534 0.00190 141 3PZ 0.02304 -0.02626 -0.00796 -0.00800 0.00224 142 4XX 0.01625 0.00095 -0.00595 -0.00586 0.00029 143 4YY -0.00384 0.00108 0.00386 0.00211 -0.00043 144 4ZZ -0.00985 0.00051 0.00375 0.00529 -0.00010 145 4XY 0.00495 -0.00192 0.00288 -0.00309 -0.00026 146 4XZ 0.01341 -0.00509 -0.00450 -0.00153 -0.00048 147 4YZ 0.00371 -0.00266 0.00127 0.00011 0.00000 148 16 H 1S 0.03665 0.00040 -0.01846 -0.00783 -0.00056 149 2S 0.07214 -0.00583 -0.03548 -0.01816 -0.00108 150 17 H 1S 0.02114 -0.02172 0.00348 -0.01051 0.00128 151 2S 0.02089 -0.02243 -0.00042 -0.01568 0.00122 152 18 H 1S -0.07310 0.02042 0.02074 0.01841 0.00004 153 2S -0.08666 0.02622 0.02719 0.03750 -0.00148 154 19 H 1S -0.03253 0.00390 0.01339 0.01039 0.00145 155 2S -0.05522 0.00999 0.02334 0.01635 0.00177 156 20 H 1S -0.01812 -0.00083 -0.00726 -0.01905 0.00173 157 2S -0.03705 0.01363 0.00098 -0.01976 0.00364 158 21 H 1S -0.00126 0.00594 0.00742 0.01668 0.00118 159 2S 0.00481 -0.00041 0.00200 0.01737 0.00161 160 22 O 1S 0.00876 -0.00107 -0.00286 -0.00217 0.00047 161 2S -0.01801 0.00052 0.00530 0.00079 -0.00084 162 2PX -0.01628 -0.00529 0.01814 -0.00941 0.00012 163 2PY -0.01153 -0.01863 0.00217 -0.01402 0.00032 164 2PZ -0.01844 0.00492 0.01790 0.01238 -0.00062 165 3S -0.04320 0.00507 0.01235 0.02560 -0.00318 166 3PX -0.00836 -0.00586 0.01120 -0.00237 -0.00051 167 3PY -0.01168 -0.01248 0.00208 -0.00715 0.00029 168 3PZ -0.01352 0.00171 0.01499 0.00820 -0.00036 169 4XX -0.00091 0.00019 0.00018 -0.00035 0.00017 170 4YY 0.00052 -0.00087 -0.00001 -0.00185 0.00010 171 4ZZ 0.00329 -0.00131 -0.00143 -0.00130 0.00010 172 4XY -0.00169 0.00045 0.00112 0.00031 -0.00008 173 4XZ -0.00036 0.00051 0.00010 0.00020 -0.00002 174 4YZ -0.00028 -0.00028 0.00033 -0.00009 0.00002 175 23 O 1S -0.00405 0.00322 0.00834 -0.00402 -0.00104 176 2S 0.01466 -0.00574 -0.01966 0.00778 0.00235 177 2PX -0.12513 0.04440 0.04531 0.02494 0.01076 178 2PY -0.05008 -0.02772 -0.00733 0.03232 -0.00123 179 2PZ -0.21446 0.01863 0.09367 0.05240 0.00197 180 3S 0.00250 0.00006 -0.02562 0.00990 0.00141 181 3PX -0.09743 0.03414 0.03515 0.01633 0.00644 182 3PY -0.03513 -0.01826 -0.00399 0.02439 -0.00126 183 3PZ -0.16081 0.01920 0.06943 0.04287 0.00192 184 4XX -0.00116 -0.00230 0.00022 -0.00027 0.00046 185 4YY 0.00436 0.00155 0.00065 -0.00205 -0.00005 186 4ZZ -0.00061 0.00063 0.00019 0.00114 -0.00018 187 4XY 0.00471 -0.00314 -0.00187 -0.00099 -0.00040 188 4XZ -0.00140 -0.00070 0.00108 0.00023 -0.00002 189 4YZ 0.00702 -0.00014 -0.00289 -0.00123 -0.00014 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00073 0.00144 43 4XY 0.00004 0.00004 0.00068 44 4XZ -0.00003 -0.00005 0.00035 0.00116 45 4YZ -0.00010 -0.00018 -0.00004 -0.00004 0.00068 46 4 C 1S 0.00162 -0.00584 -0.00023 0.00064 0.00324 47 2S -0.00335 0.01041 0.00056 -0.00120 -0.00626 48 2PX -0.00026 0.00164 -0.00121 0.01120 -0.00072 49 2PY -0.00794 0.00795 -0.00036 -0.00055 0.00528 50 2PZ 0.00261 -0.00376 -0.00089 0.00120 0.00933 51 3S -0.00625 0.01306 0.00059 -0.00183 -0.00695 52 3PX -0.00001 0.00067 -0.00089 0.00531 -0.00035 53 3PY -0.00293 0.00418 0.00010 -0.00031 0.00230 54 3PZ 0.00193 -0.00290 -0.00003 0.00061 0.00509 55 4XX -0.00025 0.00015 -0.00008 -0.00008 0.00047 56 4YY 0.00082 -0.00048 0.00006 -0.00002 -0.00017 57 4ZZ -0.00042 0.00005 0.00004 0.00012 0.00003 58 4XY 0.00004 0.00003 -0.00004 0.00040 -0.00003 59 4XZ -0.00002 0.00016 0.00033 0.00084 0.00003 60 4YZ -0.00041 0.00022 -0.00004 -0.00002 0.00026 61 5 C 1S -0.00136 0.00006 -0.00011 0.00029 0.00116 62 2S 0.00286 -0.00053 0.00034 -0.00067 -0.00208 63 2PX 0.00007 0.00065 -0.00006 -0.00101 0.00003 64 2PY 0.00709 -0.00336 0.00059 0.00031 -0.00762 65 2PZ -0.00089 -0.00030 -0.00023 0.00133 0.00135 66 3S 0.00531 -0.00075 0.00012 -0.00147 -0.00257 67 3PX 0.00016 0.00007 0.00001 -0.00016 0.00003 68 3PY 0.00516 -0.00311 0.00032 0.00067 -0.00327 69 3PZ -0.00009 -0.00063 -0.00009 0.00072 0.00068 70 4XX -0.00016 -0.00003 -0.00002 0.00008 0.00027 71 4YY 0.00004 0.00026 0.00004 -0.00006 -0.00032 72 4ZZ -0.00008 -0.00005 0.00000 -0.00001 0.00020 73 4XY -0.00003 0.00001 -0.00006 0.00038 -0.00002 74 4XZ -0.00001 0.00010 0.00001 -0.00012 0.00002 75 4YZ 0.00016 -0.00013 -0.00002 0.00000 0.00022 76 6 C 1S -0.00120 -0.00049 -0.00018 -0.00010 0.00016 77 2S 0.00102 -0.00057 0.00033 0.00010 -0.00014 78 2PX 0.00013 0.00052 0.00202 0.00057 -0.00034 79 2PY 0.00181 -0.00151 0.00015 0.00015 -0.00004 80 2PZ -0.00021 0.00001 -0.00011 -0.00100 0.00171 81 3S 0.00013 -0.00035 0.00063 0.00131 -0.00103 82 3PX -0.00013 -0.00012 0.00198 -0.00002 -0.00014 83 3PY -0.00047 -0.00061 0.00036 0.00063 -0.00024 84 3PZ 0.00022 0.00022 -0.00003 -0.00098 0.00191 85 4XX -0.00003 -0.00019 -0.00005 0.00021 -0.00006 86 4YY 0.00019 -0.00005 -0.00002 -0.00002 0.00000 87 4ZZ -0.00005 0.00031 0.00001 -0.00020 0.00008 88 4XY 0.00002 -0.00001 -0.00024 0.00008 -0.00001 89 4XZ -0.00002 -0.00020 -0.00008 0.00011 -0.00002 90 4YZ 0.00000 -0.00008 -0.00001 0.00002 -0.00029 91 7 H 1S -0.00239 0.00034 0.00108 -0.00053 -0.00044 92 2S -0.00326 0.00000 0.00039 -0.00162 0.00014 93 8 H 1S -0.00418 0.00250 0.00349 -0.00128 -0.00187 94 2S -0.00410 0.00328 0.00492 0.00132 -0.00276 95 9 H 1S 0.01706 -0.00935 0.00076 -0.00008 -0.00108 96 2S 0.01612 -0.00794 0.00068 -0.00028 -0.00071 97 10 H 1S -0.00285 0.00511 -0.00019 0.00623 0.00201 98 2S -0.00229 0.00172 0.00050 0.00676 0.00310 99 11 H 1S -0.00104 0.00095 -0.00011 -0.00101 0.00122 100 2S -0.00192 0.00083 -0.00012 -0.00109 0.00120 101 12 H 1S 0.00021 0.00029 0.00010 -0.00003 -0.00014 102 2S 0.00091 -0.00033 0.00029 -0.00005 -0.00013 103 13 C 1S 0.00026 -0.00019 0.00015 -0.00021 0.00023 104 2S -0.00071 0.00060 -0.00053 0.00085 -0.00051 105 2PX -0.00003 0.00125 -0.00041 0.00087 -0.00017 106 2PY 0.00053 0.00094 0.00063 0.00055 -0.00003 107 2PZ 0.00085 -0.00045 0.00033 -0.00018 0.00028 108 3S -0.00116 0.00104 -0.00071 0.00142 -0.00060 109 3PX -0.00013 0.00070 -0.00059 0.00001 -0.00027 110 3PY -0.00020 0.00087 0.00011 0.00047 -0.00008 111 3PZ 0.00052 0.00008 -0.00024 -0.00048 -0.00010 112 4XX -0.00008 -0.00008 -0.00011 -0.00021 -0.00009 113 4YY 0.00011 0.00007 0.00010 0.00004 0.00007 114 4ZZ 0.00001 -0.00006 0.00008 0.00011 0.00002 115 4XY 0.00004 -0.00009 -0.00003 -0.00011 -0.00001 116 4XZ -0.00005 -0.00002 0.00002 0.00002 0.00000 117 4YZ -0.00009 -0.00006 -0.00013 -0.00003 -0.00003 118 14 C 1S -0.00124 0.00096 -0.00086 -0.00014 -0.00058 119 2S 0.00281 -0.00190 0.00139 0.00012 0.00089 120 2PX 0.00096 -0.00180 0.00102 0.00105 0.00069 121 2PY 0.00725 -0.00216 0.00615 -0.00108 0.00369 122 2PZ 0.00077 -0.00130 0.00030 0.00023 0.00034 123 3S 0.00599 -0.00530 0.00177 0.00006 0.00194 124 3PX 0.00016 0.00045 0.00035 -0.00038 0.00038 125 3PY 0.00467 -0.00092 0.00220 -0.00102 0.00146 126 3PZ 0.00007 -0.00120 0.00043 0.00014 0.00046 127 4XX -0.00020 0.00018 -0.00021 -0.00004 -0.00011 128 4YY 0.00014 -0.00013 0.00034 0.00020 0.00021 129 4ZZ -0.00018 0.00012 -0.00022 -0.00007 -0.00018 130 4XY -0.00020 0.00004 0.00014 0.00016 0.00013 131 4XZ 0.00010 -0.00022 0.00008 0.00005 0.00005 132 4YZ -0.00008 -0.00023 0.00017 0.00009 0.00005 133 15 C 1S 0.00110 -0.00072 -0.00265 -0.00468 -0.00177 134 2S -0.00312 -0.00006 0.00572 0.00943 0.00359 135 2PX -0.00441 -0.00088 0.00554 0.00819 0.00449 136 2PY -0.00806 0.00251 -0.00403 0.00622 -0.00264 137 2PZ -0.00084 -0.00863 0.00616 0.00150 0.00257 138 3S -0.00524 0.00101 0.00602 0.01040 0.00241 139 3PX -0.00252 0.00042 0.00176 0.00321 0.00253 140 3PY -0.00212 -0.00007 -0.00159 0.00354 -0.00081 141 3PZ -0.00104 -0.00283 0.00280 0.00110 0.00016 142 4XX -0.00024 -0.00036 -0.00027 -0.00045 0.00017 143 4YY 0.00088 -0.00036 0.00017 -0.00016 0.00006 144 4ZZ -0.00038 0.00067 -0.00027 0.00015 -0.00048 145 4XY 0.00030 -0.00016 0.00018 0.00025 0.00008 146 4XZ -0.00016 0.00004 0.00038 0.00046 0.00004 147 4YZ 0.00026 -0.00036 0.00013 -0.00011 0.00002 148 16 H 1S 0.00024 -0.00021 0.00027 0.00046 0.00020 149 2S 0.00048 -0.00082 0.00098 0.00052 0.00064 150 17 H 1S -0.00131 0.00023 -0.00084 0.00026 -0.00059 151 2S -0.00220 0.00092 -0.00058 -0.00003 -0.00056 152 18 H 1S -0.00317 0.00628 -0.00255 0.00376 -0.00160 153 2S -0.00284 0.00664 -0.00326 0.00045 -0.00314 154 19 H 1S -0.00049 -0.00037 -0.00042 -0.00077 -0.00033 155 2S -0.00019 -0.00024 -0.00079 -0.00167 -0.00041 156 20 H 1S -0.00268 0.00338 -0.00026 -0.00696 0.00211 157 2S -0.00177 -0.00003 -0.00177 -0.00636 0.00316 158 21 H 1S -0.00108 0.00021 -0.00004 0.00143 0.00106 159 2S -0.00164 0.00010 0.00017 0.00275 0.00103 160 22 O 1S 0.00003 -0.00029 0.00005 0.00007 -0.00002 161 2S -0.00033 0.00055 -0.00022 0.00014 0.00000 162 2PX -0.00164 0.00261 -0.00161 -0.00053 -0.00111 163 2PY -0.00187 0.00145 -0.00191 0.00071 -0.00077 164 2PZ 0.00108 0.00098 0.00033 -0.00077 -0.00003 165 3S 0.00028 0.00222 0.00046 -0.00081 0.00043 166 3PX -0.00123 0.00236 -0.00107 -0.00051 -0.00076 167 3PY -0.00164 0.00124 -0.00159 0.00035 -0.00062 168 3PZ 0.00077 0.00068 0.00020 -0.00050 -0.00014 169 4XX -0.00009 -0.00007 -0.00007 0.00004 -0.00006 170 4YY -0.00008 -0.00001 -0.00008 0.00009 -0.00005 171 4ZZ -0.00009 -0.00006 0.00003 0.00010 -0.00002 172 4XY 0.00013 0.00004 0.00004 -0.00008 0.00002 173 4XZ 0.00001 0.00002 0.00001 0.00001 0.00000 174 4YZ -0.00007 0.00006 -0.00004 0.00003 -0.00004 175 23 O 1S -0.00004 0.00024 0.00008 0.00037 -0.00030 176 2S 0.00011 -0.00052 -0.00045 -0.00080 0.00033 177 2PX -0.00230 -0.00259 -0.00319 -0.00269 -0.00129 178 2PY -0.00009 -0.00015 -0.00002 0.00018 0.00070 179 2PZ -0.00015 0.00050 -0.00149 -0.00089 -0.00040 180 3S 0.00112 -0.00066 -0.00097 -0.00331 0.00233 181 3PX -0.00149 -0.00103 -0.00273 -0.00254 -0.00051 182 3PY 0.00008 0.00012 0.00018 0.00006 0.00031 183 3PZ 0.00006 0.00027 -0.00146 -0.00085 -0.00070 184 4XX -0.00024 -0.00014 0.00015 0.00037 -0.00002 185 4YY 0.00010 -0.00004 -0.00001 0.00003 -0.00012 186 4ZZ -0.00006 0.00017 -0.00011 0.00005 -0.00017 187 4XY -0.00008 0.00017 -0.00001 0.00018 -0.00004 188 4XZ 0.00002 -0.00011 0.00003 -0.00012 -0.00001 189 4YZ 0.00012 -0.00004 0.00010 -0.00003 0.00004 46 47 48 49 50 46 4 C 1S 2.05154 47 2S -0.05380 0.30601 48 2PX 0.00053 0.00079 0.41274 49 2PY -0.00222 0.00186 -0.00172 0.38133 50 2PZ -0.00315 0.00327 0.00172 0.00898 0.38502 51 3S -0.18745 0.28605 -0.00721 -0.00473 -0.03196 52 3PX 0.00179 -0.00203 0.18596 -0.00107 -0.00059 53 3PY 0.00057 0.00364 0.00090 0.17518 0.00424 54 3PZ 0.00137 0.00353 -0.00238 0.00504 0.18469 55 4XX -0.01814 0.00082 -0.00300 0.01098 0.01519 56 4YY -0.01548 -0.00521 0.00013 -0.01559 -0.00009 57 4ZZ -0.01597 -0.00412 0.00292 0.00820 -0.01088 58 4XY 0.00009 -0.00008 0.01564 -0.00041 0.00017 59 4XZ -0.00031 0.00081 0.01919 0.00008 0.00269 60 4YZ -0.00174 0.00351 0.00024 0.00150 0.01115 61 5 C 1S 0.01066 -0.02008 -0.00120 0.06233 0.00422 62 2S -0.02008 0.03140 0.00255 -0.12705 -0.00788 63 2PX -0.00120 0.00255 0.00006 0.00102 -0.00478 64 2PY -0.06233 0.12705 -0.00101 -0.31593 0.00513 65 2PZ 0.00422 -0.00788 -0.00478 -0.00513 0.01506 66 3S 0.00322 0.01291 0.00777 -0.12945 -0.00819 67 3PX -0.00003 0.00043 -0.00239 0.00093 -0.00033 68 3PY -0.01352 0.03982 -0.00038 -0.14923 0.01852 69 3PZ 0.00384 -0.00888 -0.00254 -0.00397 -0.00368 70 4XX 0.00233 -0.00541 -0.00023 0.00731 0.00085 71 4YY -0.00690 0.01191 0.00027 -0.00849 0.00021 72 4ZZ 0.00200 -0.00471 -0.00005 0.00824 0.00152 73 4XY 0.00008 -0.00020 0.01158 0.00019 0.00041 74 4XZ -0.00016 0.00034 -0.00027 -0.00014 -0.00080 75 4YZ -0.00032 0.00028 0.00023 0.00024 0.01042 76 6 C 1S -0.00214 0.00465 -0.00006 -0.00872 -0.00357 77 2S 0.00469 -0.01037 -0.00039 0.02521 0.01853 78 2PX -0.00148 0.00355 -0.00076 -0.00268 -0.00311 79 2PY 0.00943 -0.01853 -0.00050 0.03599 0.00997 80 2PZ 0.00507 -0.01621 0.00012 0.03447 0.02011 81 3S 0.00532 -0.00624 0.00387 0.02349 -0.01349 82 3PX -0.00032 -0.00056 -0.01604 -0.00447 0.00114 83 3PY 0.00550 -0.00892 0.00071 0.01229 -0.02857 84 3PZ 0.00372 -0.00950 -0.00428 0.03367 0.02332 85 4XX 0.00062 -0.00137 -0.00078 0.00214 0.00283 86 4YY -0.00136 0.00286 0.00007 -0.00709 -0.00089 87 4ZZ 0.00006 -0.00053 0.00065 0.00336 -0.00030 88 4XY 0.00011 -0.00034 0.00006 0.00059 0.00023 89 4XZ 0.00029 -0.00067 -0.00101 -0.00031 0.00133 90 4YZ -0.00116 0.00208 -0.00003 -0.00762 -0.00135 91 7 H 1S -0.00050 0.00019 -0.00053 -0.00082 -0.00093 92 2S 0.00037 -0.00331 -0.00451 0.00098 0.01011 93 8 H 1S -0.00260 0.00725 0.00100 0.00568 -0.01911 94 2S -0.00310 0.01100 0.01246 0.01171 -0.04003 95 9 H 1S 0.00909 -0.01898 -0.00246 -0.02699 0.02324 96 2S 0.00932 -0.01884 -0.00452 -0.05316 0.04899 97 10 H 1S -0.05379 0.10515 0.21288 0.08998 0.13578 98 2S -0.00797 0.02497 0.18943 0.07453 0.12241 99 11 H 1S 0.00759 -0.01871 -0.01962 0.02873 -0.01318 100 2S 0.00902 -0.01932 -0.03850 0.05198 -0.01488 101 12 H 1S -0.00704 0.01404 0.00053 -0.03512 -0.00452 102 2S -0.00832 0.01802 0.00081 -0.05861 -0.02083 103 13 C 1S -0.00064 0.00116 -0.00367 -0.00058 0.00152 104 2S 0.00102 -0.00334 0.00931 0.00137 -0.00372 105 2PX 0.00114 -0.00363 0.00726 0.00246 -0.00523 106 2PY -0.00043 -0.00062 0.00354 0.00084 -0.00544 107 2PZ 0.00374 -0.00582 0.01951 -0.00419 -0.00575 108 3S 0.00329 -0.00303 0.01429 0.00401 -0.00880 109 3PX -0.00009 0.00185 -0.00644 -0.00252 -0.00192 110 3PY -0.00148 0.00201 -0.00331 0.00147 -0.00475 111 3PZ 0.00235 -0.00368 0.01754 -0.00409 -0.00656 112 4XX -0.00041 0.00011 -0.00094 -0.00068 0.00045 113 4YY -0.00015 0.00022 -0.00034 -0.00006 -0.00025 114 4ZZ 0.00019 -0.00016 0.00054 0.00030 -0.00039 115 4XY 0.00011 -0.00062 0.00002 -0.00012 0.00032 116 4XZ -0.00014 0.00016 -0.00065 -0.00007 -0.00009 117 4YZ 0.00022 -0.00049 0.00040 -0.00011 0.00008 118 14 C 1S -0.00254 0.00516 0.00064 -0.00226 -0.00841 119 2S 0.00511 -0.00791 -0.00110 0.00497 0.01280 120 2PX 0.00529 -0.00885 -0.00325 0.01220 0.01227 121 2PY 0.00294 -0.00333 0.00437 -0.00713 0.01374 122 2PZ 0.00464 -0.00797 -0.00133 0.00988 0.01074 123 3S 0.01061 -0.02803 -0.01369 0.00770 0.07535 124 3PX 0.00088 -0.00070 -0.00976 0.01480 0.00178 125 3PY 0.00138 -0.00296 0.01170 -0.00238 0.01711 126 3PZ 0.00265 -0.00991 -0.00498 -0.00088 0.02152 127 4XX -0.00001 0.00018 0.00051 0.00120 -0.00062 128 4YY -0.00008 0.00016 0.00038 -0.00175 0.00114 129 4ZZ -0.00039 0.00068 -0.00089 0.00040 -0.00082 130 4XY 0.00011 -0.00030 0.00045 0.00058 0.00040 131 4XZ 0.00041 -0.00083 -0.00047 0.00101 0.00100 132 4YZ 0.00004 -0.00051 0.00030 -0.00080 0.00098 133 15 C 1S -0.00252 0.00418 -0.00564 0.00049 -0.00706 134 2S 0.00448 -0.01311 0.01409 -0.00286 0.02462 135 2PX 0.00659 -0.01392 0.01377 -0.00060 0.03286 136 2PY 0.00022 -0.00381 0.00828 0.00486 0.00019 137 2PZ 0.00917 -0.02288 0.01352 -0.00695 0.03368 138 3S 0.00941 -0.00791 0.03808 0.00495 0.00342 139 3PX 0.00457 -0.01120 0.02610 0.00609 0.03777 140 3PY 0.00157 -0.00727 0.01737 0.00227 0.02395 141 3PZ 0.00822 -0.00764 0.01312 -0.00356 0.00081 142 4XX 0.00029 -0.00099 0.00000 -0.00016 0.00318 143 4YY 0.00036 -0.00105 0.00056 -0.00135 0.00310 144 4ZZ -0.00178 0.00299 -0.00149 0.00182 -0.00939 145 4XY 0.00018 -0.00057 0.00014 -0.00097 0.00220 146 4XZ -0.00067 0.00157 -0.00056 0.00150 -0.00523 147 4YZ 0.00021 -0.00060 0.00067 0.00010 0.00060 148 16 H 1S 0.00271 -0.00429 0.00927 0.00113 -0.00209 149 2S 0.00032 -0.00010 -0.00786 0.00089 0.00571 150 17 H 1S -0.00103 0.00054 -0.00092 -0.00127 -0.00031 151 2S -0.00251 0.00183 0.00307 -0.00293 -0.00209 152 18 H 1S -0.00604 0.01228 -0.00312 0.00864 -0.03153 153 2S -0.00814 0.02022 -0.01076 0.01127 -0.06317 154 19 H 1S -0.00121 0.00159 -0.00483 -0.00151 0.00278 155 2S -0.00199 0.00330 -0.01081 -0.00551 0.00283 156 20 H 1S -0.05361 0.10273 -0.22733 0.09236 0.10882 157 2S -0.00534 0.01862 -0.19541 0.07468 0.09651 158 21 H 1S 0.00908 -0.02192 0.01957 0.02899 -0.00456 159 2S 0.01100 -0.02277 0.03717 0.05133 -0.00346 160 22 O 1S 0.00050 -0.00106 -0.00045 -0.00007 0.00155 161 2S -0.00045 0.00165 0.00026 -0.00151 -0.00181 162 2PX -0.00323 0.00574 0.00130 0.00212 -0.00837 163 2PY -0.00002 -0.00013 0.00392 0.00488 -0.00491 164 2PZ -0.00297 0.00627 -0.00736 -0.00102 0.00100 165 3S -0.00525 0.00948 0.00525 0.00708 -0.02017 166 3PX -0.00337 0.00719 0.00247 0.00426 -0.01230 167 3PY -0.00097 0.00043 0.00451 0.00433 -0.00614 168 3PZ -0.00312 0.00532 -0.00679 -0.00244 0.00042 169 4XX 0.00037 -0.00011 -0.00076 -0.00031 0.00054 170 4YY 0.00025 -0.00027 0.00011 -0.00063 0.00053 171 4ZZ 0.00034 -0.00018 -0.00017 -0.00072 0.00035 172 4XY -0.00008 0.00012 0.00019 -0.00016 -0.00024 173 4XZ 0.00001 0.00004 -0.00022 0.00024 -0.00001 174 4YZ -0.00017 0.00013 0.00002 -0.00010 -0.00015 175 23 O 1S -0.00080 0.00139 -0.00323 0.00141 -0.00342 176 2S 0.00236 -0.00288 0.00725 -0.00426 0.00369 177 2PX 0.00477 -0.01637 0.01334 -0.00541 0.01496 178 2PY 0.00076 0.00279 0.00521 -0.00520 -0.00420 179 2PZ 0.00315 -0.01363 0.02165 -0.00598 -0.00499 180 3S 0.00079 -0.00735 0.01564 -0.00269 0.03213 181 3PX 0.00183 -0.01118 0.00753 -0.00185 0.01572 182 3PY 0.00015 0.00355 -0.00122 -0.00367 -0.00976 183 3PZ 0.00136 -0.00827 0.01352 -0.00504 -0.00631 184 4XX 0.00034 -0.00064 0.00069 -0.00068 0.00005 185 4YY 0.00021 -0.00013 0.00032 -0.00041 -0.00077 186 4ZZ -0.00008 0.00099 -0.00103 0.00009 -0.00314 187 4XY -0.00015 0.00074 -0.00038 0.00052 -0.00116 188 4XZ -0.00016 0.00003 -0.00121 0.00018 0.00013 189 4YZ -0.00019 0.00071 -0.00138 0.00037 0.00027 51 52 53 54 55 51 3S 0.30554 52 3PX -0.00640 0.08490 53 3PY -0.00286 -0.00019 0.08706 54 3PZ -0.01988 -0.00269 0.00457 0.09967 55 4XX 0.00073 -0.00138 0.00469 0.00707 0.00112 56 4YY -0.00444 0.00008 -0.00627 -0.00038 -0.00039 57 4ZZ -0.00219 0.00130 0.00328 -0.00452 -0.00008 58 4XY -0.00055 0.00709 -0.00008 0.00001 -0.00012 59 4XZ 0.00068 0.00842 0.00039 0.00131 -0.00008 60 4YZ 0.00290 -0.00002 0.00109 0.00560 0.00052 61 5 C 1S 0.00322 -0.00003 0.01352 0.00384 0.00233 62 2S 0.01291 0.00043 -0.03982 -0.00888 -0.00541 63 2PX 0.00777 -0.00239 0.00038 -0.00254 -0.00023 64 2PY 0.12945 -0.00093 -0.14923 0.00397 -0.00731 65 2PZ -0.00819 -0.00033 -0.01852 -0.00368 0.00085 66 3S -0.00341 0.00255 -0.03486 -0.01118 -0.00602 67 3PX 0.00255 -0.00241 0.00017 0.00080 -0.00001 68 3PY 0.03486 -0.00017 -0.06860 0.01071 -0.00307 69 3PZ -0.01118 0.00080 -0.01071 -0.00840 -0.00005 70 4XX -0.00602 -0.00001 0.00307 -0.00005 0.00021 71 4YY 0.01302 0.00002 -0.00467 0.00039 -0.00011 72 4ZZ -0.00546 -0.00007 0.00445 0.00108 0.00026 73 4XY -0.00073 0.00535 0.00016 0.00008 -0.00006 74 4XZ 0.00077 -0.00008 -0.00001 -0.00052 -0.00004 75 4YZ 0.00034 0.00003 -0.00012 0.00538 0.00042 76 6 C 1S -0.00315 -0.00014 -0.00489 0.00047 -0.00040 77 2S -0.01531 -0.00095 0.01712 0.01076 0.00114 78 2PX 0.01060 -0.00808 -0.00119 -0.00097 -0.00029 79 2PY -0.07192 -0.00132 0.04885 0.00727 0.00053 80 2PZ -0.01791 -0.00097 0.02824 0.01771 0.00062 81 3S -0.01040 0.00354 0.01282 -0.00766 0.00001 82 3PX 0.00190 -0.01089 -0.00240 0.00082 -0.00001 83 3PY -0.02970 0.00077 0.01603 -0.01103 -0.00105 84 3PZ -0.01137 -0.00295 0.02066 0.01621 0.00138 85 4XX -0.00294 -0.00017 0.00097 0.00097 0.00022 86 4YY 0.00531 0.00016 -0.00516 -0.00009 -0.00016 87 4ZZ -0.00075 0.00007 0.00311 -0.00063 -0.00003 88 4XY -0.00012 -0.00001 0.00032 0.00009 0.00002 89 4XZ -0.00147 -0.00016 -0.00067 0.00072 0.00008 90 4YZ 0.00257 -0.00003 -0.00327 -0.00068 -0.00027 91 7 H 1S 0.00352 -0.00005 -0.00209 -0.00133 0.00014 92 2S -0.00192 -0.00191 -0.00099 0.00537 0.00067 93 8 H 1S 0.01577 -0.00584 0.00705 -0.01689 -0.00031 94 2S 0.01985 0.00004 0.01064 -0.02657 -0.00121 95 9 H 1S -0.05106 -0.00103 -0.00612 0.01940 -0.00157 96 2S -0.04960 -0.00110 -0.01689 0.02846 -0.00084 97 10 H 1S 0.08381 0.09417 0.04360 0.06521 0.00670 98 2S 0.00631 0.08410 0.03492 0.05816 0.00550 99 11 H 1S -0.02322 -0.00925 0.01579 -0.01223 -0.00028 100 2S -0.02113 -0.01704 0.02203 -0.01044 0.00098 101 12 H 1S 0.04544 0.00092 -0.03582 -0.00186 -0.00063 102 2S 0.04396 0.00110 -0.04595 -0.00676 -0.00190 103 13 C 1S 0.00170 -0.00193 0.00077 0.00097 -0.00017 104 2S 0.00158 0.00337 -0.00100 -0.00472 -0.00004 105 2PX 0.00306 0.00263 0.00070 -0.00591 0.00015 106 2PY 0.01254 -0.00063 -0.00263 -0.00781 -0.00029 107 2PZ -0.02456 0.00959 -0.00623 0.00035 0.00041 108 3S 0.00279 0.00664 0.00136 -0.00688 -0.00024 109 3PX 0.00636 -0.00290 -0.00145 -0.00427 0.00006 110 3PY 0.00634 -0.00018 -0.00116 -0.00870 -0.00010 111 3PZ -0.00635 0.00769 -0.00491 -0.00732 -0.00006 112 4XX 0.00189 -0.00058 -0.00053 -0.00108 0.00002 113 4YY -0.00038 -0.00013 -0.00026 -0.00071 -0.00002 114 4ZZ -0.00167 0.00036 0.00062 0.00193 0.00000 115 4XY 0.00030 -0.00023 -0.00115 -0.00124 0.00006 116 4XZ -0.00071 -0.00018 -0.00028 -0.00028 0.00001 117 4YZ -0.00090 0.00072 -0.00105 -0.00235 0.00004 118 14 C 1S 0.01212 0.00064 0.00023 -0.00436 -0.00040 119 2S -0.02538 0.00237 0.00148 0.00709 0.00088 120 2PX -0.03598 -0.00085 0.00802 0.01061 0.00102 121 2PY -0.02521 -0.00024 -0.00449 0.01296 0.00032 122 2PZ -0.02213 0.00396 0.01031 0.00345 0.00080 123 3S -0.06842 -0.00218 0.00421 0.03903 0.00331 124 3PX -0.00768 -0.00456 0.00924 0.00105 0.00055 125 3PY -0.01691 0.00526 0.00242 0.00939 0.00029 126 3PZ -0.01556 -0.00104 0.00143 0.00964 0.00093 127 4XX 0.00087 0.00049 0.00086 -0.00143 -0.00002 128 4YY 0.00021 -0.00004 -0.00179 0.00120 0.00003 129 4ZZ 0.00134 -0.00056 0.00069 -0.00027 -0.00003 130 4XY -0.00072 0.00003 0.00055 0.00060 -0.00001 131 4XZ -0.00303 -0.00007 0.00053 0.00098 0.00007 132 4YZ -0.00134 -0.00017 -0.00055 0.00117 0.00000 133 15 C 1S 0.00447 -0.00604 0.00022 -0.00565 -0.00053 134 2S -0.01030 0.00660 -0.00457 0.01452 0.00085 135 2PX -0.02581 0.00753 -0.00470 0.02602 0.00028 136 2PY 0.01598 0.00785 0.00631 -0.01043 -0.00025 137 2PZ -0.04223 -0.00416 -0.01280 0.04169 0.00051 138 3S 0.00633 0.01684 -0.00971 -0.00182 0.00051 139 3PX -0.00982 0.01165 -0.00145 0.01280 0.00131 140 3PY -0.01164 0.01117 0.00520 0.00756 0.00066 141 3PZ -0.01091 0.00196 -0.00669 0.00530 -0.00026 142 4XX -0.00147 -0.00071 0.00059 0.00499 0.00007 143 4YY -0.00392 0.00051 -0.00061 0.00147 0.00006 144 4ZZ 0.00587 -0.00011 0.00040 -0.00792 -0.00023 145 4XY 0.00044 -0.00018 -0.00049 0.00130 -0.00003 146 4XZ 0.00037 -0.00013 0.00120 -0.00015 -0.00024 147 4YZ -0.00161 -0.00006 -0.00046 0.00087 -0.00001 148 16 H 1S -0.01646 0.00455 -0.00083 0.00555 0.00036 149 2S -0.01819 -0.00277 0.00193 0.01797 0.00049 150 17 H 1S 0.00605 -0.00231 -0.00204 0.00205 -0.00011 151 2S 0.01345 -0.00220 0.00021 0.00176 -0.00042 152 18 H 1S 0.03360 0.00592 0.00717 -0.03760 -0.00052 153 2S 0.04506 0.00118 0.00786 -0.05672 -0.00156 154 19 H 1S 0.00666 -0.00259 -0.00143 -0.00265 -0.00005 155 2S 0.01122 -0.00550 -0.00421 -0.00702 0.00001 156 20 H 1S 0.09099 -0.10332 0.04144 0.05390 0.00913 157 2S 0.00720 -0.08627 0.02891 0.04086 0.00779 158 21 H 1S -0.03357 0.01022 0.01687 -0.00680 -0.00017 159 2S -0.03141 0.01689 0.02325 -0.00101 0.00084 160 22 O 1S -0.00237 0.00065 0.00036 0.00204 0.00012 161 2S 0.00620 -0.00232 -0.00186 -0.00469 -0.00040 162 2PX 0.02778 0.00097 0.00899 -0.00509 -0.00037 163 2PY 0.00449 0.01059 0.00445 -0.01502 -0.00005 164 2PZ 0.00663 -0.00940 0.00997 0.01363 0.00004 165 3S 0.01570 -0.00198 0.00169 -0.01650 -0.00096 166 3PX 0.02331 0.00046 0.00918 -0.00465 -0.00054 167 3PY 0.00470 0.00836 0.00267 -0.01313 -0.00008 168 3PZ 0.00766 -0.00724 0.00574 0.00909 -0.00005 169 4XX -0.00028 -0.00015 -0.00008 0.00017 0.00002 170 4YY 0.00030 0.00043 -0.00036 -0.00033 0.00001 171 4ZZ -0.00069 -0.00013 -0.00037 0.00081 0.00000 172 4XY 0.00041 0.00019 0.00025 -0.00015 -0.00001 173 4XZ 0.00000 -0.00011 0.00041 0.00011 0.00001 174 4YZ 0.00011 -0.00018 0.00027 0.00020 0.00001 175 23 O 1S 0.00970 -0.00212 0.00153 -0.00243 -0.00020 176 2S -0.01960 0.00503 -0.00342 0.00453 0.00030 177 2PX 0.00139 0.00324 -0.01696 -0.02305 0.00164 178 2PY -0.03635 0.01463 -0.00682 -0.01199 0.00000 179 2PZ 0.00331 0.01377 -0.03239 -0.06822 0.00069 180 3S -0.03685 0.00945 -0.00214 0.01997 0.00134 181 3PX 0.00374 0.00200 -0.01119 -0.01717 0.00136 182 3PY -0.02136 0.00794 -0.00536 -0.01245 -0.00021 183 3PZ 0.00367 0.00933 -0.02287 -0.05033 0.00044 184 4XX -0.00052 0.00032 -0.00076 -0.00045 -0.00001 185 4YY 0.00197 -0.00048 0.00020 0.00040 -0.00008 186 4ZZ 0.00101 -0.00013 0.00011 -0.00203 -0.00009 187 4XY -0.00013 0.00021 0.00086 0.00019 -0.00009 188 4XZ 0.00012 -0.00067 -0.00042 -0.00048 0.00002 189 4YZ 0.00009 -0.00075 0.00133 0.00262 -0.00003 56 57 58 59 60 56 4YY 0.00123 57 4ZZ -0.00030 0.00093 58 4XY 0.00003 0.00010 0.00093 59 4XZ 0.00002 0.00008 0.00071 0.00129 60 4YZ -0.00023 -0.00035 0.00001 0.00011 0.00085 61 5 C 1S -0.00690 0.00200 -0.00008 -0.00016 0.00032 62 2S 0.01191 -0.00471 0.00020 0.00034 -0.00028 63 2PX 0.00027 -0.00005 -0.01158 -0.00027 -0.00023 64 2PY 0.00849 -0.00824 0.00019 0.00014 0.00024 65 2PZ 0.00021 0.00152 -0.00041 -0.00080 -0.01042 66 3S 0.01302 -0.00546 0.00073 0.00077 -0.00034 67 3PX 0.00002 -0.00006 -0.00535 -0.00008 -0.00003 68 3PY 0.00467 -0.00445 0.00016 0.00001 -0.00012 69 3PZ 0.00039 0.00108 -0.00008 -0.00052 -0.00538 70 4XX -0.00011 0.00026 0.00006 -0.00004 -0.00042 71 4YY -0.00003 -0.00024 0.00002 0.00005 0.00008 72 4ZZ -0.00024 0.00015 -0.00009 0.00001 0.00033 73 4XY -0.00002 0.00009 0.00087 0.00055 0.00002 74 4XZ 0.00005 0.00001 -0.00055 0.00000 -0.00010 75 4YZ -0.00008 -0.00033 0.00002 0.00010 0.00056 76 6 C 1S -0.00056 0.00004 0.00003 -0.00010 -0.00133 77 2S 0.00070 -0.00092 -0.00011 0.00023 0.00308 78 2PX -0.00016 0.00019 -0.00004 0.00073 -0.00070 79 2PY 0.00142 -0.00081 -0.00029 0.00012 0.00425 80 2PZ 0.00163 -0.00149 -0.00046 0.00051 0.00859 81 3S 0.00025 0.00021 0.00037 0.00059 0.00178 82 3PX 0.00008 0.00000 -0.00093 0.00016 -0.00015 83 3PY 0.00025 0.00109 0.00000 0.00013 0.00073 84 3PZ -0.00021 -0.00064 -0.00051 0.00005 0.00420 85 4XX -0.00021 0.00004 -0.00001 -0.00010 -0.00013 86 4YY 0.00004 -0.00008 0.00003 -0.00001 -0.00016 87 4ZZ 0.00026 -0.00005 -0.00001 0.00010 0.00013 88 4XY -0.00004 0.00000 -0.00006 -0.00001 -0.00002 89 4XZ -0.00006 -0.00001 -0.00038 -0.00012 0.00000 90 4YZ 0.00032 -0.00020 -0.00002 -0.00002 0.00022 91 7 H 1S -0.00039 0.00058 0.00010 -0.00067 0.00091 92 2S -0.00066 0.00055 -0.00030 -0.00159 0.00212 93 8 H 1S 0.00003 0.00002 0.00005 0.00225 -0.00044 94 2S -0.00033 0.00090 0.00053 0.00341 -0.00114 95 9 H 1S 0.00623 -0.00180 0.00042 -0.00017 -0.00552 96 2S 0.00688 -0.00434 0.00031 -0.00005 -0.00303 97 10 H 1S -0.00521 -0.00128 0.00846 0.01175 0.00603 98 2S -0.00370 -0.00039 0.00804 0.01094 0.00493 99 11 H 1S 0.00233 0.00096 -0.00680 -0.00135 -0.00413 100 2S -0.00083 0.00191 -0.00691 -0.00245 -0.00366 101 12 H 1S -0.00006 -0.00017 0.00023 0.00003 -0.00184 102 2S 0.00051 0.00002 0.00030 -0.00004 -0.00262 103 13 C 1S 0.00003 -0.00012 -0.00015 -0.00038 -0.00004 104 2S -0.00040 0.00034 0.00010 0.00079 0.00002 105 2PX -0.00046 0.00035 0.00023 0.00074 -0.00001 106 2PY 0.00016 0.00019 0.00027 0.00068 -0.00035 107 2PZ 0.00018 -0.00026 0.00081 0.00079 -0.00024 108 3S -0.00048 0.00055 0.00010 0.00115 0.00009 109 3PX -0.00009 -0.00014 -0.00005 -0.00019 0.00001 110 3PY -0.00003 0.00012 -0.00025 -0.00001 -0.00026 111 3PZ 0.00012 -0.00028 0.00037 0.00054 -0.00024 112 4XX -0.00002 -0.00007 -0.00004 -0.00005 -0.00001 113 4YY 0.00003 -0.00002 -0.00003 -0.00002 -0.00001 114 4ZZ 0.00002 0.00007 0.00007 0.00004 0.00003 115 4XY 0.00003 -0.00006 0.00001 -0.00001 0.00001 116 4XZ 0.00000 -0.00001 -0.00002 -0.00004 0.00000 117 4YZ 0.00003 -0.00004 0.00002 -0.00004 0.00000 118 14 C 1S -0.00006 0.00030 0.00003 0.00011 -0.00002 119 2S 0.00013 -0.00025 -0.00029 -0.00049 -0.00056 120 2PX -0.00019 0.00009 -0.00067 -0.00029 -0.00052 121 2PY 0.00199 -0.00154 0.00138 0.00024 -0.00022 122 2PZ -0.00049 0.00025 -0.00049 -0.00004 -0.00076 123 3S 0.00113 -0.00232 -0.00141 -0.00085 0.00095 124 3PX -0.00048 0.00021 -0.00122 -0.00041 -0.00097 125 3PY 0.00169 -0.00147 0.00141 0.00061 0.00042 126 3PZ -0.00012 -0.00034 -0.00060 -0.00001 0.00055 127 4XX -0.00003 0.00008 0.00001 0.00003 -0.00008 128 4YY 0.00001 -0.00002 0.00003 0.00005 -0.00008 129 4ZZ -0.00002 -0.00005 -0.00003 -0.00007 0.00025 130 4XY -0.00006 0.00010 0.00000 0.00016 0.00015 131 4XZ 0.00006 -0.00004 0.00001 -0.00005 0.00018 132 4YZ -0.00004 0.00008 0.00002 0.00019 0.00011 133 15 C 1S 0.00025 -0.00113 -0.00004 -0.00155 -0.00003 134 2S -0.00103 0.00132 0.00040 0.00369 0.00064 135 2PX -0.00194 0.00396 -0.00010 0.00562 0.00163 136 2PY -0.00151 0.00163 -0.00071 0.00218 0.00060 137 2PZ -0.00195 0.00335 0.00013 0.00700 0.00119 138 3S -0.00251 0.00233 0.00153 0.00449 -0.00120 139 3PX -0.00087 0.00060 0.00096 0.00332 0.00162 140 3PY -0.00023 -0.00002 0.00048 0.00173 0.00108 141 3PZ -0.00102 0.00157 0.00041 0.00322 -0.00033 142 4XX -0.00012 0.00018 0.00000 -0.00005 0.00018 143 4YY 0.00030 -0.00025 0.00005 -0.00004 -0.00012 144 4ZZ -0.00008 0.00008 -0.00008 -0.00022 -0.00024 145 4XY 0.00010 0.00004 0.00002 0.00019 -0.00006 146 4XZ -0.00015 0.00045 -0.00003 0.00016 -0.00014 147 4YZ 0.00004 0.00005 0.00003 0.00020 -0.00005 148 16 H 1S -0.00009 0.00017 0.00055 0.00060 0.00000 149 2S 0.00014 0.00023 0.00042 -0.00009 0.00018 150 17 H 1S -0.00025 0.00013 -0.00016 0.00018 0.00108 151 2S -0.00023 0.00016 0.00018 0.00096 0.00207 152 18 H 1S -0.00001 -0.00062 -0.00025 -0.00241 -0.00090 153 2S -0.00003 -0.00030 -0.00062 -0.00308 -0.00170 154 19 H 1S 0.00002 -0.00027 -0.00026 -0.00040 -0.00002 155 2S 0.00015 -0.00071 -0.00033 -0.00090 -0.00011 156 20 H 1S -0.00542 -0.00381 -0.00923 -0.01026 0.00491 157 2S -0.00373 -0.00295 -0.00850 -0.01027 0.00367 158 21 H 1S 0.00189 0.00116 0.00703 0.00089 -0.00308 159 2S -0.00132 0.00229 0.00672 0.00175 -0.00264 160 22 O 1S -0.00006 -0.00009 0.00015 0.00003 0.00019 161 2S -0.00001 0.00011 -0.00039 -0.00008 -0.00022 162 2PX -0.00118 0.00060 -0.00054 0.00051 -0.00070 163 2PY -0.00062 0.00073 0.00015 0.00026 -0.00001 164 2PZ -0.00082 -0.00058 -0.00119 -0.00039 -0.00032 165 3S 0.00016 0.00036 -0.00035 -0.00008 -0.00159 166 3PX -0.00086 0.00060 -0.00027 0.00043 -0.00076 167 3PY -0.00053 0.00064 0.00001 0.00015 -0.00024 168 3PZ -0.00052 -0.00044 -0.00087 -0.00040 -0.00019 169 4XX -0.00005 0.00000 -0.00008 -0.00005 0.00002 170 4YY -0.00002 0.00002 -0.00001 0.00003 0.00005 171 4ZZ 0.00000 0.00000 0.00002 0.00003 0.00011 172 4XY 0.00000 -0.00001 0.00002 0.00002 -0.00006 173 4XZ -0.00001 -0.00001 0.00002 -0.00001 -0.00001 174 4YZ -0.00006 0.00001 -0.00006 0.00002 0.00000 175 23 O 1S -0.00008 0.00034 -0.00011 0.00006 -0.00013 176 2S 0.00015 -0.00067 0.00024 -0.00004 0.00014 177 2PX -0.00041 -0.00167 0.00036 0.00008 0.00038 178 2PY 0.00056 -0.00028 0.00015 -0.00056 -0.00040 179 2PZ 0.00017 -0.00101 0.00055 0.00108 -0.00079 180 3S 0.00073 -0.00166 0.00055 -0.00030 0.00159 181 3PX -0.00012 -0.00143 0.00016 -0.00028 0.00069 182 3PY 0.00035 -0.00008 0.00000 -0.00063 -0.00052 183 3PZ 0.00029 -0.00102 0.00038 0.00017 -0.00075 184 4XX -0.00006 0.00008 0.00000 0.00022 -0.00001 185 4YY 0.00000 0.00005 0.00002 0.00004 -0.00005 186 4ZZ 0.00000 0.00002 -0.00003 -0.00017 -0.00011 187 4XY -0.00001 0.00010 -0.00004 0.00000 -0.00003 188 4XZ -0.00004 0.00003 -0.00005 0.00002 0.00001 189 4YZ 0.00003 0.00001 -0.00003 -0.00010 0.00001 61 62 63 64 65 61 5 C 1S 2.05154 62 2S -0.05380 0.30601 63 2PX 0.00053 0.00079 0.41274 64 2PY 0.00222 -0.00186 0.00172 0.38133 65 2PZ -0.00315 0.00327 0.00172 -0.00898 0.38502 66 3S -0.18745 0.28605 -0.00721 0.00473 -0.03196 67 3PX 0.00179 -0.00203 0.18596 0.00107 -0.00059 68 3PY -0.00057 -0.00364 -0.00090 0.17518 -0.00424 69 3PZ 0.00137 0.00353 -0.00238 -0.00504 0.18469 70 4XX -0.01814 0.00082 -0.00300 -0.01098 0.01519 71 4YY -0.01548 -0.00521 0.00013 0.01559 -0.00009 72 4ZZ -0.01597 -0.00412 0.00292 -0.00820 -0.01088 73 4XY -0.00009 0.00008 -0.01564 -0.00041 -0.00017 74 4XZ -0.00031 0.00081 0.01919 -0.00008 0.00269 75 4YZ 0.00174 -0.00351 -0.00024 0.00150 -0.01115 76 6 C 1S 0.01012 -0.01894 -0.00256 0.01807 0.05794 77 2S -0.01684 0.02796 0.00643 -0.03919 -0.12441 78 2PX 0.00443 -0.00994 0.00828 0.00899 0.02032 79 2PY -0.02244 0.04261 0.00573 -0.02613 -0.10189 80 2PZ -0.05650 0.11405 0.01925 -0.10246 -0.28238 81 3S -0.00154 0.00834 -0.00508 -0.02466 -0.10022 82 3PX 0.00097 -0.00149 0.01573 0.00436 0.00523 83 3PY -0.00992 0.01700 -0.00181 -0.01204 -0.02273 84 3PZ -0.01140 0.03225 0.01404 -0.05588 -0.12381 85 4XX 0.00217 -0.00521 -0.00162 0.00080 0.00813 86 4YY 0.00162 -0.00335 -0.00026 0.00794 0.00261 87 4ZZ -0.00584 0.01041 0.00164 -0.00795 -0.00376 88 4XY 0.00023 -0.00056 0.00121 -0.00036 0.00089 89 4XZ 0.00064 -0.00120 0.01120 0.00055 0.00120 90 4YZ -0.00324 0.00626 0.00072 0.00528 -0.00933 91 7 H 1S -0.00260 0.00725 0.00100 -0.00568 -0.01911 92 2S -0.00310 0.01100 0.01246 -0.01171 -0.04003 93 8 H 1S -0.00050 0.00019 -0.00053 0.00082 -0.00093 94 2S 0.00037 -0.00330 -0.00451 -0.00098 0.01011 95 9 H 1S -0.00704 0.01404 0.00053 0.03512 -0.00452 96 2S -0.00832 0.01802 0.00081 0.05861 -0.02083 97 10 H 1S 0.00759 -0.01871 -0.01962 -0.02873 -0.01318 98 2S 0.00902 -0.01932 -0.03850 -0.05198 -0.01488 99 11 H 1S -0.05379 0.10515 0.21288 -0.08998 0.13578 100 2S -0.00797 0.02497 0.18943 -0.07453 0.12241 101 12 H 1S 0.00909 -0.01898 -0.00246 0.02699 0.02324 102 2S 0.00932 -0.01884 -0.00452 0.05316 0.04899 103 13 C 1S -0.00064 0.00116 -0.00367 0.00058 0.00152 104 2S 0.00102 -0.00334 0.00931 -0.00137 -0.00372 105 2PX 0.00114 -0.00363 0.00726 -0.00246 -0.00523 106 2PY 0.00043 0.00062 -0.00354 0.00084 0.00544 107 2PZ 0.00374 -0.00582 0.01951 0.00419 -0.00575 108 3S 0.00329 -0.00303 0.01429 -0.00401 -0.00880 109 3PX -0.00009 0.00185 -0.00644 0.00252 -0.00192 110 3PY 0.00148 -0.00201 0.00331 0.00147 0.00475 111 3PZ 0.00235 -0.00368 0.01754 0.00409 -0.00656 112 4XX -0.00041 0.00011 -0.00094 0.00068 0.00045 113 4YY -0.00015 0.00022 -0.00034 0.00006 -0.00025 114 4ZZ 0.00019 -0.00016 0.00054 -0.00030 -0.00039 115 4XY -0.00011 0.00062 -0.00002 -0.00012 -0.00032 116 4XZ -0.00014 0.00016 -0.00065 0.00007 -0.00009 117 4YZ -0.00022 0.00049 -0.00040 -0.00011 -0.00008 118 14 C 1S -0.00252 0.00418 -0.00564 -0.00049 -0.00706 119 2S 0.00448 -0.01311 0.01409 0.00286 0.02462 120 2PX 0.00659 -0.01392 0.01377 0.00060 0.03286 121 2PY -0.00022 0.00381 -0.00828 0.00486 -0.00019 122 2PZ 0.00917 -0.02288 0.01352 0.00695 0.03368 123 3S 0.00941 -0.00791 0.03808 -0.00495 0.00342 124 3PX 0.00457 -0.01120 0.02610 -0.00609 0.03777 125 3PY -0.00157 0.00727 -0.01737 0.00227 -0.02395 126 3PZ 0.00822 -0.00764 0.01312 0.00356 0.00081 127 4XX 0.00029 -0.00099 0.00000 0.00016 0.00318 128 4YY 0.00036 -0.00105 0.00056 0.00135 0.00310 129 4ZZ -0.00178 0.00299 -0.00149 -0.00182 -0.00939 130 4XY -0.00018 0.00057 -0.00014 -0.00097 -0.00220 131 4XZ -0.00067 0.00157 -0.00056 -0.00150 -0.00523 132 4YZ -0.00021 0.00060 -0.00067 0.00010 -0.00060 133 15 C 1S -0.00254 0.00516 0.00064 0.00226 -0.00841 134 2S 0.00511 -0.00791 -0.00110 -0.00497 0.01280 135 2PX 0.00529 -0.00885 -0.00325 -0.01220 0.01227 136 2PY -0.00294 0.00333 -0.00437 -0.00713 -0.01374 137 2PZ 0.00464 -0.00797 -0.00133 -0.00988 0.01074 138 3S 0.01061 -0.02803 -0.01369 -0.00770 0.07535 139 3PX 0.00088 -0.00070 -0.00976 -0.01480 0.00178 140 3PY -0.00138 0.00296 -0.01170 -0.00238 -0.01711 141 3PZ 0.00265 -0.00991 -0.00498 0.00088 0.02152 142 4XX -0.00001 0.00018 0.00051 -0.00120 -0.00062 143 4YY -0.00008 0.00016 0.00038 0.00175 0.00114 144 4ZZ -0.00039 0.00068 -0.00089 -0.00040 -0.00082 145 4XY -0.00011 0.00030 -0.00045 0.00058 -0.00040 146 4XZ 0.00041 -0.00083 -0.00047 -0.00101 0.00100 147 4YZ -0.00004 0.00051 -0.00030 -0.00080 -0.00098 148 16 H 1S 0.00271 -0.00429 0.00927 -0.00113 -0.00209 149 2S 0.00032 -0.00010 -0.00786 -0.00089 0.00571 150 17 H 1S -0.00604 0.01228 -0.00312 -0.00864 -0.03153 151 2S -0.00814 0.02022 -0.01076 -0.01127 -0.06317 152 18 H 1S -0.00103 0.00054 -0.00092 0.00127 -0.00031 153 2S -0.00251 0.00183 0.00307 0.00293 -0.00209 154 19 H 1S -0.00121 0.00159 -0.00483 0.00151 0.00278 155 2S -0.00199 0.00330 -0.01081 0.00551 0.00283 156 20 H 1S 0.00908 -0.02192 0.01957 -0.02899 -0.00456 157 2S 0.01100 -0.02277 0.03717 -0.05133 -0.00346 158 21 H 1S -0.05361 0.10273 -0.22733 -0.09237 0.10882 159 2S -0.00534 0.01862 -0.19541 -0.07469 0.09651 160 22 O 1S -0.00080 0.00139 -0.00323 -0.00141 -0.00342 161 2S 0.00236 -0.00288 0.00725 0.00426 0.00369 162 2PX 0.00477 -0.01637 0.01334 0.00541 0.01496 163 2PY -0.00076 -0.00279 -0.00521 -0.00520 0.00420 164 2PZ 0.00315 -0.01363 0.02166 0.00598 -0.00499 165 3S 0.00079 -0.00735 0.01564 0.00269 0.03213 166 3PX 0.00183 -0.01118 0.00753 0.00185 0.01572 167 3PY -0.00015 -0.00355 0.00122 -0.00367 0.00976 168 3PZ 0.00136 -0.00827 0.01352 0.00504 -0.00631 169 4XX 0.00034 -0.00064 0.00069 0.00068 0.00005 170 4YY 0.00021 -0.00013 0.00032 0.00041 -0.00077 171 4ZZ -0.00008 0.00099 -0.00103 -0.00009 -0.00314 172 4XY 0.00015 -0.00074 0.00038 0.00052 0.00116 173 4XZ -0.00016 0.00003 -0.00121 -0.00018 0.00013 174 4YZ 0.00019 -0.00071 0.00138 0.00037 -0.00027 175 23 O 1S 0.00050 -0.00106 -0.00045 0.00007 0.00155 176 2S -0.00045 0.00165 0.00026 0.00151 -0.00181 177 2PX -0.00323 0.00574 0.00130 -0.00212 -0.00837 178 2PY 0.00002 0.00013 -0.00392 0.00488 0.00491 179 2PZ -0.00297 0.00627 -0.00736 0.00102 0.00100 180 3S -0.00525 0.00948 0.00525 -0.00708 -0.02017 181 3PX -0.00337 0.00719 0.00247 -0.00426 -0.01230 182 3PY 0.00097 -0.00043 -0.00451 0.00433 0.00614 183 3PZ -0.00312 0.00532 -0.00679 0.00244 0.00042 184 4XX 0.00037 -0.00011 -0.00076 0.00031 0.00054 185 4YY 0.00025 -0.00027 0.00011 0.00063 0.00053 186 4ZZ 0.00034 -0.00018 -0.00017 0.00072 0.00035 187 4XY 0.00008 -0.00012 -0.00019 -0.00016 0.00024 188 4XZ 0.00001 0.00004 -0.00022 -0.00024 -0.00001 189 4YZ 0.00017 -0.00013 -0.00002 -0.00010 0.00015 66 67 68 69 70 66 3S 0.30554 67 3PX -0.00640 0.08490 68 3PY 0.00286 0.00019 0.08706 69 3PZ -0.01988 -0.00269 -0.00457 0.09967 70 4XX 0.00073 -0.00138 -0.00469 0.00707 0.00112 71 4YY -0.00444 0.00008 0.00627 -0.00038 -0.00039 72 4ZZ -0.00219 0.00130 -0.00328 -0.00452 -0.00008 73 4XY 0.00055 -0.00709 -0.00008 -0.00001 0.00012 74 4XZ 0.00068 0.00842 -0.00039 0.00131 -0.00008 75 4YZ -0.00290 0.00002 0.00109 -0.00560 -0.00052 76 6 C 1S 0.01394 0.00003 0.00620 0.00650 0.00211 77 2S 0.00922 0.00119 -0.01202 -0.03462 -0.00482 78 2PX -0.01705 0.00664 0.01039 -0.00020 0.00185 79 2PY 0.07641 0.00187 0.00043 -0.04349 -0.00118 80 2PZ 0.13173 0.01078 -0.04928 -0.14953 -0.00734 81 3S -0.02290 -0.00491 -0.01336 0.00043 -0.00480 82 3PX -0.00299 0.00781 0.00458 -0.00195 0.00056 83 3PY 0.01733 -0.00116 -0.00612 0.00292 0.00004 84 3PZ 0.03952 0.00766 -0.02473 -0.06954 -0.00297 85 4XX -0.00479 -0.00075 0.00152 0.00315 0.00042 86 4YY -0.00625 -0.00001 0.00293 0.00193 -0.00025 87 4ZZ 0.01306 0.00067 -0.00418 -0.00290 0.00015 88 4XY -0.00059 0.00089 0.00010 0.00003 0.00008 89 4XZ -0.00183 0.00531 0.00031 0.00061 -0.00008 90 4YZ 0.00695 0.00035 0.00230 -0.00509 -0.00047 91 7 H 1S 0.01577 -0.00584 -0.00705 -0.01689 -0.00031 92 2S 0.01985 0.00004 -0.01064 -0.02657 -0.00121 93 8 H 1S 0.00352 -0.00005 0.00209 -0.00133 0.00014 94 2S -0.00192 -0.00191 0.00099 0.00537 0.00067 95 9 H 1S 0.04544 0.00092 0.03582 -0.00186 -0.00063 96 2S 0.04396 0.00110 0.04595 -0.00676 -0.00190 97 10 H 1S -0.02322 -0.00925 -0.01579 -0.01223 -0.00028 98 2S -0.02113 -0.01704 -0.02203 -0.01044 0.00098 99 11 H 1S 0.08381 0.09417 -0.04360 0.06521 0.00670 100 2S 0.00631 0.08410 -0.03492 0.05816 0.00550 101 12 H 1S -0.05106 -0.00103 0.00612 0.01940 -0.00157 102 2S -0.04960 -0.00110 0.01689 0.02846 -0.00084 103 13 C 1S 0.00170 -0.00193 -0.00077 0.00097 -0.00017 104 2S 0.00158 0.00337 0.00100 -0.00472 -0.00004 105 2PX 0.00306 0.00263 -0.00070 -0.00591 0.00015 106 2PY -0.01254 0.00063 -0.00263 0.00781 0.00029 107 2PZ -0.02456 0.00959 0.00623 0.00035 0.00041 108 3S 0.00279 0.00664 -0.00136 -0.00688 -0.00024 109 3PX 0.00636 -0.00290 0.00145 -0.00427 0.00006 110 3PY -0.00634 0.00018 -0.00116 0.00870 0.00010 111 3PZ -0.00635 0.00769 0.00491 -0.00731 -0.00006 112 4XX 0.00189 -0.00058 0.00053 -0.00108 0.00002 113 4YY -0.00038 -0.00013 0.00026 -0.00071 -0.00002 114 4ZZ -0.00167 0.00036 -0.00062 0.00193 0.00000 115 4XY -0.00030 0.00023 -0.00115 0.00124 -0.00006 116 4XZ -0.00071 -0.00018 0.00028 -0.00028 0.00001 117 4YZ 0.00090 -0.00072 -0.00105 0.00235 -0.00004 118 14 C 1S 0.00447 -0.00604 -0.00022 -0.00565 -0.00053 119 2S -0.01030 0.00660 0.00457 0.01452 0.00085 120 2PX -0.02581 0.00753 0.00470 0.02602 0.00028 121 2PY -0.01598 -0.00785 0.00631 0.01043 0.00025 122 2PZ -0.04223 -0.00416 0.01280 0.04169 0.00051 123 3S 0.00633 0.01684 0.00971 -0.00182 0.00051 124 3PX -0.00982 0.01165 0.00145 0.01280 0.00131 125 3PY 0.01164 -0.01117 0.00520 -0.00756 -0.00066 126 3PZ -0.01091 0.00196 0.00669 0.00530 -0.00026 127 4XX -0.00147 -0.00071 -0.00059 0.00499 0.00007 128 4YY -0.00392 0.00051 0.00061 0.00147 0.00006 129 4ZZ 0.00587 -0.00011 -0.00040 -0.00792 -0.00023 130 4XY -0.00044 0.00018 -0.00049 -0.00130 0.00003 131 4XZ 0.00037 -0.00013 -0.00120 -0.00015 -0.00024 132 4YZ 0.00161 0.00006 -0.00046 -0.00087 0.00001 133 15 C 1S 0.01212 0.00064 -0.00023 -0.00436 -0.00040 134 2S -0.02538 0.00237 -0.00148 0.00709 0.00088 135 2PX -0.03598 -0.00085 -0.00802 0.01061 0.00102 136 2PY 0.02521 0.00024 -0.00449 -0.01296 -0.00032 137 2PZ -0.02213 0.00396 -0.01031 0.00345 0.00080 138 3S -0.06842 -0.00218 -0.00421 0.03903 0.00331 139 3PX -0.00768 -0.00456 -0.00924 0.00105 0.00055 140 3PY 0.01691 -0.00526 0.00242 -0.00939 -0.00029 141 3PZ -0.01556 -0.00104 -0.00143 0.00964 0.00093 142 4XX 0.00087 0.00049 -0.00086 -0.00143 -0.00002 143 4YY 0.00021 -0.00004 0.00179 0.00120 0.00003 144 4ZZ 0.00134 -0.00056 -0.00069 -0.00027 -0.00003 145 4XY 0.00072 -0.00003 0.00055 -0.00060 0.00001 146 4XZ -0.00303 -0.00007 -0.00053 0.00098 0.00007 147 4YZ 0.00134 0.00017 -0.00055 -0.00117 0.00000 148 16 H 1S -0.01646 0.00455 0.00083 0.00555 0.00036 149 2S -0.01819 -0.00277 -0.00193 0.01797 0.00049 150 17 H 1S 0.03360 0.00592 -0.00717 -0.03760 -0.00052 151 2S 0.04506 0.00118 -0.00786 -0.05672 -0.00156 152 18 H 1S 0.00605 -0.00231 0.00204 0.00205 -0.00011 153 2S 0.01345 -0.00220 -0.00021 0.00176 -0.00042 154 19 H 1S 0.00666 -0.00259 0.00143 -0.00265 -0.00005 155 2S 0.01122 -0.00550 0.00421 -0.00702 0.00001 156 20 H 1S -0.03357 0.01022 -0.01687 -0.00680 -0.00017 157 2S -0.03141 0.01689 -0.02325 -0.00101 0.00084 158 21 H 1S 0.09099 -0.10332 -0.04144 0.05390 0.00913 159 2S 0.00720 -0.08627 -0.02891 0.04086 0.00779 160 22 O 1S 0.00970 -0.00212 -0.00153 -0.00243 -0.00020 161 2S -0.01960 0.00503 0.00342 0.00453 0.00030 162 2PX 0.00139 0.00324 0.01696 -0.02305 0.00164 163 2PY 0.03635 -0.01463 -0.00682 0.01199 0.00000 164 2PZ 0.00331 0.01377 0.03239 -0.06822 0.00069 165 3S -0.03685 0.00945 0.00214 0.01997 0.00134 166 3PX 0.00374 0.00200 0.01119 -0.01717 0.00136 167 3PY 0.02136 -0.00794 -0.00536 0.01245 0.00021 168 3PZ 0.00367 0.00933 0.02287 -0.05033 0.00044 169 4XX -0.00052 0.00032 0.00076 -0.00045 -0.00001 170 4YY 0.00197 -0.00048 -0.00020 0.00040 -0.00008 171 4ZZ 0.00101 -0.00013 -0.00011 -0.00203 -0.00009 172 4XY 0.00013 -0.00021 0.00086 -0.00019 0.00009 173 4XZ 0.00012 -0.00067 0.00042 -0.00048 0.00002 174 4YZ -0.00009 0.00075 0.00133 -0.00262 0.00003 175 23 O 1S -0.00237 0.00065 -0.00036 0.00204 0.00012 176 2S 0.00620 -0.00232 0.00186 -0.00469 -0.00040 177 2PX 0.02778 0.00097 -0.00899 -0.00509 -0.00037 178 2PY -0.00449 -0.01059 0.00445 0.01502 0.00005 179 2PZ 0.00663 -0.00940 -0.00997 0.01363 0.00004 180 3S 0.01570 -0.00198 -0.00169 -0.01650 -0.00096 181 3PX 0.02331 0.00046 -0.00918 -0.00465 -0.00054 182 3PY -0.00470 -0.00836 0.00267 0.01313 0.00008 183 3PZ 0.00766 -0.00724 -0.00574 0.00909 -0.00005 184 4XX -0.00028 -0.00015 0.00008 0.00017 0.00002 185 4YY 0.00030 0.00043 0.00036 -0.00033 0.00001 186 4ZZ -0.00069 -0.00013 0.00037 0.00081 0.00000 187 4XY -0.00041 -0.00019 0.00025 0.00015 0.00001 188 4XZ 0.00000 -0.00011 -0.00041 0.00011 0.00001 189 4YZ -0.00011 0.00018 0.00027 -0.00020 -0.00001 71 72 73 74 75 71 4YY 0.00123 72 4ZZ -0.00030 0.00093 73 4XY -0.00003 -0.00010 0.00093 74 4XZ 0.00002 0.00008 -0.00071 0.00129 75 4YZ 0.00023 0.00035 0.00001 -0.00011 0.00085 76 6 C 1S 0.00099 -0.00507 0.00024 0.00058 -0.00352 77 2S -0.00257 0.00991 -0.00038 -0.00112 0.00668 78 2PX 0.00041 -0.00190 -0.00143 -0.01081 -0.00074 79 2PY -0.00939 0.00725 0.00041 -0.00071 -0.00495 80 2PZ -0.00377 0.00545 -0.00075 -0.00132 0.00862 81 3S -0.00180 0.00954 0.00007 -0.00112 0.00490 82 3PX 0.00012 -0.00058 -0.00156 -0.00378 -0.00008 83 3PY -0.00368 0.00264 0.00029 -0.00018 -0.00346 84 3PZ -0.00170 0.00262 -0.00069 -0.00062 0.00433 85 4XX -0.00022 -0.00009 0.00008 -0.00008 -0.00036 86 4YY 0.00082 -0.00042 -0.00004 -0.00002 0.00041 87 4ZZ -0.00048 0.00005 -0.00003 0.00016 -0.00022 88 4XY -0.00006 -0.00004 -0.00004 -0.00033 -0.00004 89 4XZ -0.00002 0.00012 -0.00040 0.00084 0.00002 90 4YZ 0.00017 -0.00003 -0.00003 -0.00003 0.00026 91 7 H 1S 0.00003 0.00002 -0.00005 0.00225 0.00044 92 2S -0.00033 0.00090 -0.00053 0.00341 0.00114 93 8 H 1S -0.00039 0.00058 -0.00010 -0.00067 -0.00091 94 2S -0.00066 0.00055 0.00030 -0.00159 -0.00212 95 9 H 1S -0.00006 -0.00017 -0.00023 0.00003 0.00184 96 2S 0.00051 0.00002 -0.00030 -0.00004 0.00262 97 10 H 1S 0.00233 0.00096 0.00680 -0.00135 0.00413 98 2S -0.00083 0.00191 0.00691 -0.00245 0.00366 99 11 H 1S -0.00521 -0.00128 -0.00846 0.01175 -0.00603 100 2S -0.00370 -0.00039 -0.00804 0.01094 -0.00493 101 12 H 1S 0.00623 -0.00180 -0.00042 -0.00017 0.00552 102 2S 0.00688 -0.00434 -0.00031 -0.00005 0.00303 103 13 C 1S 0.00003 -0.00012 0.00015 -0.00038 0.00004 104 2S -0.00040 0.00034 -0.00010 0.00079 -0.00002 105 2PX -0.00046 0.00035 -0.00023 0.00074 0.00001 106 2PY -0.00016 -0.00019 0.00027 -0.00068 -0.00035 107 2PZ 0.00018 -0.00026 -0.00081 0.00079 0.00024 108 3S -0.00048 0.00055 -0.00010 0.00115 -0.00009 109 3PX -0.00009 -0.00014 0.00005 -0.00019 -0.00001 110 3PY 0.00003 -0.00012 -0.00025 0.00001 -0.00026 111 3PZ 0.00012 -0.00028 -0.00037 0.00054 0.00024 112 4XX -0.00002 -0.00007 0.00004 -0.00005 0.00001 113 4YY 0.00003 -0.00002 0.00003 -0.00002 0.00001 114 4ZZ 0.00002 0.00007 -0.00007 0.00004 -0.00003 115 4XY -0.00003 0.00006 0.00001 0.00001 0.00001 116 4XZ 0.00000 -0.00001 0.00002 -0.00004 0.00000 117 4YZ -0.00003 0.00004 0.00002 0.00004 0.00000 118 14 C 1S 0.00025 -0.00113 0.00004 -0.00155 0.00003 119 2S -0.00103 0.00132 -0.00040 0.00369 -0.00064 120 2PX -0.00194 0.00396 0.00010 0.00562 -0.00163 121 2PY 0.00151 -0.00163 -0.00071 -0.00218 0.00060 122 2PZ -0.00195 0.00335 -0.00013 0.00700 -0.00119 123 3S -0.00251 0.00233 -0.00153 0.00449 0.00120 124 3PX -0.00087 0.00060 -0.00096 0.00332 -0.00162 125 3PY 0.00023 0.00002 0.00048 -0.00173 0.00108 126 3PZ -0.00102 0.00157 -0.00041 0.00322 0.00033 127 4XX -0.00012 0.00018 0.00000 -0.00005 -0.00018 128 4YY 0.00030 -0.00025 -0.00005 -0.00004 0.00012 129 4ZZ -0.00008 0.00008 0.00008 -0.00022 0.00024 130 4XY -0.00010 -0.00004 0.00002 -0.00019 -0.00006 131 4XZ -0.00015 0.00045 0.00003 0.00016 0.00014 132 4YZ -0.00004 -0.00005 0.00003 -0.00020 -0.00005 133 15 C 1S -0.00006 0.00030 -0.00003 0.00011 0.00002 134 2S 0.00013 -0.00025 0.00029 -0.00049 0.00056 135 2PX -0.00019 0.00009 0.00067 -0.00029 0.00052 136 2PY -0.00199 0.00154 0.00138 -0.00024 -0.00022 137 2PZ -0.00049 0.00025 0.00049 -0.00004 0.00076 138 3S 0.00113 -0.00232 0.00141 -0.00085 -0.00095 139 3PX -0.00048 0.00021 0.00122 -0.00041 0.00097 140 3PY -0.00169 0.00147 0.00141 -0.00061 0.00042 141 3PZ -0.00012 -0.00034 0.00060 -0.00001 -0.00055 142 4XX -0.00003 0.00008 -0.00001 0.00003 0.00008 143 4YY 0.00001 -0.00002 -0.00003 0.00005 0.00008 144 4ZZ -0.00002 -0.00005 0.00003 -0.00007 -0.00025 145 4XY 0.00006 -0.00010 0.00000 -0.00016 0.00015 146 4XZ 0.00006 -0.00004 -0.00001 -0.00005 -0.00018 147 4YZ 0.00004 -0.00008 0.00002 -0.00019 0.00011 148 16 H 1S -0.00009 0.00017 -0.00055 0.00060 0.00000 149 2S 0.00014 0.00023 -0.00042 -0.00009 -0.00018 150 17 H 1S -0.00001 -0.00062 0.00025 -0.00241 0.00090 151 2S -0.00003 -0.00030 0.00062 -0.00308 0.00170 152 18 H 1S -0.00025 0.00013 0.00016 0.00018 -0.00108 153 2S -0.00023 0.00016 -0.00018 0.00096 -0.00207 154 19 H 1S 0.00002 -0.00027 0.00026 -0.00040 0.00002 155 2S 0.00015 -0.00071 0.00033 -0.00090 0.00011 156 20 H 1S 0.00189 0.00116 -0.00703 0.00089 0.00308 157 2S -0.00132 0.00229 -0.00672 0.00175 0.00264 158 21 H 1S -0.00542 -0.00381 0.00923 -0.01026 -0.00491 159 2S -0.00373 -0.00295 0.00850 -0.01027 -0.00367 160 22 O 1S -0.00008 0.00034 0.00011 0.00006 0.00013 161 2S 0.00015 -0.00067 -0.00024 -0.00004 -0.00014 162 2PX -0.00041 -0.00167 -0.00036 0.00008 -0.00038 163 2PY -0.00056 0.00028 0.00015 0.00056 -0.00040 164 2PZ 0.00017 -0.00101 -0.00055 0.00108 0.00079 165 3S 0.00073 -0.00166 -0.00055 -0.00030 -0.00159 166 3PX -0.00012 -0.00143 -0.00016 -0.00028 -0.00069 167 3PY -0.00035 0.00008 0.00000 0.00063 -0.00052 168 3PZ 0.00029 -0.00102 -0.00038 0.00017 0.00075 169 4XX -0.00006 0.00008 0.00000 0.00022 0.00001 170 4YY 0.00000 0.00005 -0.00002 0.00004 0.00005 171 4ZZ 0.00000 0.00002 0.00003 -0.00017 0.00011 172 4XY 0.00001 -0.00010 -0.00004 0.00000 -0.00003 173 4XZ -0.00004 0.00003 0.00005 0.00002 -0.00001 174 4YZ -0.00003 -0.00001 -0.00003 0.00010 0.00001 175 23 O 1S -0.00006 -0.00009 -0.00015 0.00003 -0.00019 176 2S -0.00001 0.00011 0.00039 -0.00008 0.00022 177 2PX -0.00118 0.00060 0.00054 0.00051 0.00070 178 2PY 0.00062 -0.00073 0.00015 -0.00026 -0.00001 179 2PZ -0.00082 -0.00058 0.00119 -0.00039 0.00032 180 3S 0.00016 0.00036 0.00035 -0.00008 0.00159 181 3PX -0.00086 0.00060 0.00027 0.00043 0.00076 182 3PY 0.00053 -0.00064 0.00001 -0.00015 -0.00024 183 3PZ -0.00052 -0.00044 0.00087 -0.00040 0.00019 184 4XX -0.00005 0.00000 0.00008 -0.00005 -0.00002 185 4YY -0.00002 0.00002 0.00001 0.00003 -0.00005 186 4ZZ 0.00000 0.00000 -0.00002 0.00003 -0.00011 187 4XY 0.00000 0.00001 0.00002 -0.00002 -0.00006 188 4XZ -0.00001 -0.00001 -0.00002 -0.00001 0.00001 189 4YZ 0.00006 -0.00001 -0.00006 -0.00002 0.00000 76 77 78 79 80 76 6 C 1S 2.05302 77 2S -0.05098 0.30960 78 2PX 0.00174 -0.00239 0.38960 79 2PY 0.00479 -0.00151 -0.00080 0.41077 80 2PZ 0.00055 0.00557 -0.00211 0.00222 0.38511 81 3S -0.22034 0.29754 -0.02917 0.00407 -0.03920 82 3PX 0.00087 0.00285 0.15942 -0.00332 0.00384 83 3PY -0.02008 0.00341 -0.01139 0.15884 -0.02148 84 3PZ 0.00295 -0.00338 0.01469 0.00040 0.17057 85 4XX -0.01384 -0.00697 0.00129 0.00956 -0.00981 86 4YY -0.01739 0.00095 0.00097 -0.02307 0.00003 87 4ZZ -0.01367 -0.00693 -0.00189 0.00955 0.00992 88 4XY 0.00011 -0.00017 0.01161 0.00131 -0.00047 89 4XZ 0.00002 -0.00014 -0.01384 -0.00038 -0.00123 90 4YZ 0.00001 0.00023 -0.00075 -0.00172 0.01102 91 7 H 1S 0.01153 -0.02362 -0.04766 0.00026 0.02427 92 2S 0.01520 -0.02315 -0.08514 0.00753 0.04793 93 8 H 1S -0.00742 0.01688 0.03257 0.01824 -0.01784 94 2S -0.01145 0.02096 0.06226 0.03192 -0.03803 95 9 H 1S -0.00260 0.00916 -0.00055 0.00785 0.00096 96 2S -0.00319 0.01548 -0.00352 0.02260 0.00717 97 10 H 1S -0.00287 0.01063 0.00148 0.00840 0.01857 98 2S -0.00446 0.01308 0.00368 0.01818 0.02417 99 11 H 1S 0.00783 -0.02083 -0.01372 -0.00094 -0.03020 100 2S 0.01102 -0.02467 -0.03171 -0.00314 -0.05947 101 12 H 1S -0.05608 0.10544 0.00614 -0.27037 -0.00557 102 2S -0.01377 0.02460 0.01040 -0.24020 -0.01037 103 13 C 1S 0.00100 -0.00200 0.00442 -0.00068 0.00208 104 2S -0.00220 0.00672 -0.01218 0.00319 -0.00576 105 2PX -0.00277 0.00752 -0.01168 0.00240 -0.00720 106 2PY 0.00135 -0.00425 0.01309 0.00410 -0.00097 107 2PZ 0.00172 -0.00540 0.01088 -0.00328 0.00648 108 3S -0.00413 0.00690 -0.02200 0.00687 -0.00334 109 3PX -0.00130 0.00118 -0.00257 0.00046 -0.00262 110 3PY 0.00028 -0.00054 0.00761 -0.00038 -0.00308 111 3PZ 0.00346 -0.00715 0.01865 -0.00518 0.01017 112 4XX 0.00092 -0.00128 0.00319 -0.00065 0.00112 113 4YY 0.00025 -0.00027 -0.00019 -0.00018 0.00031 114 4ZZ -0.00081 0.00119 -0.00249 0.00090 -0.00087 115 4XY -0.00057 0.00104 -0.00284 0.00085 -0.00068 116 4XZ 0.00010 -0.00014 -0.00024 0.00038 0.00016 117 4YZ -0.00081 0.00133 -0.00278 0.00045 -0.00110 118 14 C 1S 0.01024 -0.02008 0.05362 -0.02236 0.02902 119 2S -0.02111 0.03066 -0.11407 0.04273 -0.06649 120 2PX -0.04498 0.08938 -0.18317 0.08834 -0.12829 121 2PY 0.02025 -0.04300 0.10342 -0.02774 0.05755 122 2PZ -0.03711 0.07392 -0.15683 0.05676 -0.08309 123 3S 0.01901 0.01533 -0.11849 0.07240 -0.02479 124 3PX 0.00045 0.00968 -0.05462 0.03283 -0.06168 125 3PY 0.00603 -0.00739 0.04706 0.00814 0.03750 126 3PZ -0.00139 0.02340 -0.06789 0.02491 -0.01505 127 4XX -0.00364 0.00640 0.00358 0.00504 -0.00845 128 4YY 0.00106 -0.00310 0.00380 -0.01019 0.00227 129 4ZZ 0.00054 -0.00136 0.00075 0.00087 0.01064 130 4XY 0.00298 -0.00535 0.00620 0.00490 0.00476 131 4XZ -0.00473 0.00874 -0.01162 0.00542 -0.00047 132 4YZ 0.00182 -0.00327 0.00347 0.00328 0.00086 133 15 C 1S -0.00238 0.00631 -0.00740 0.01000 -0.00175 134 2S 0.00640 -0.01146 0.02171 -0.01951 0.01102 135 2PX 0.00199 -0.00994 0.00635 -0.00660 0.00417 136 2PY -0.01028 0.02746 -0.03213 0.03839 -0.02274 137 2PZ 0.00352 -0.01015 0.01751 -0.00662 0.00638 138 3S -0.00411 -0.02631 0.02824 -0.08007 -0.03243 139 3PX 0.00009 -0.00476 0.00217 -0.00339 0.00961 140 3PY -0.00453 0.01911 -0.02206 0.04770 -0.00646 141 3PZ -0.00269 -0.00686 0.00806 -0.00448 -0.01930 142 4XX -0.00029 0.00023 -0.00063 0.00026 0.00036 143 4YY -0.00040 0.00039 -0.00089 0.00089 -0.00093 144 4ZZ -0.00016 0.00041 0.00006 0.00015 -0.00068 145 4XY 0.00091 -0.00179 0.00519 -0.00369 0.00338 146 4XZ 0.00020 -0.00108 0.00088 -0.00075 -0.00019 147 4YZ 0.00101 -0.00190 0.00521 -0.00246 0.00303 148 16 H 1S -0.00263 0.00342 -0.00733 0.00240 -0.00378 149 2S -0.00628 0.00862 -0.01906 0.00556 -0.01307 150 17 H 1S 0.01136 -0.02360 0.02778 -0.00189 0.03538 151 2S 0.01650 -0.02758 0.05159 -0.00208 0.07632 152 18 H 1S -0.00372 0.01040 -0.01864 0.00922 -0.01491 153 2S -0.00583 0.01238 -0.02702 0.01838 -0.02503 154 19 H 1S 0.00319 -0.00506 0.01153 -0.00224 0.00446 155 2S 0.00610 -0.01071 0.02666 -0.00645 0.00899 156 20 H 1S -0.00240 0.00977 -0.00444 0.00824 0.01573 157 2S -0.00391 0.01187 -0.01816 0.01599 0.02062 158 21 H 1S 0.00688 -0.01982 0.01692 -0.00046 -0.02874 159 2S 0.01274 -0.02778 0.05550 -0.00578 -0.05086 160 22 O 1S -0.00203 0.00615 -0.01184 -0.00081 0.00126 161 2S 0.00429 -0.01160 0.02482 0.00260 -0.00004 162 2PX 0.01889 -0.03389 0.07598 -0.01341 0.01502 163 2PY -0.00489 0.01136 -0.01306 -0.00477 -0.01076 164 2PZ 0.01755 -0.02290 0.04771 -0.01895 0.02327 165 3S 0.00654 -0.02604 0.06851 0.00157 -0.02390 166 3PX 0.01342 -0.02771 0.06538 -0.00956 0.00437 167 3PY -0.00392 0.00753 -0.00806 -0.00475 -0.01460 168 3PZ 0.01573 -0.02261 0.04747 -0.02044 0.02716 169 4XX -0.00087 0.00151 -0.00648 0.00171 -0.00163 170 4YY -0.00059 0.00149 -0.00095 -0.00124 0.00029 171 4ZZ 0.00030 0.00004 0.00123 -0.00018 0.00329 172 4XY 0.00077 -0.00184 0.00410 -0.00094 0.00072 173 4XZ -0.00011 0.00076 -0.00110 0.00026 -0.00010 174 4YZ 0.00038 -0.00040 0.00050 0.00043 -0.00005 175 23 O 1S -0.00022 -0.00072 0.00074 -0.00064 -0.00149 176 2S -0.00067 0.00267 -0.00541 0.00318 -0.00102 177 2PX -0.00124 0.00965 -0.01138 0.00835 -0.00300 178 2PY 0.00127 -0.00629 0.00717 -0.00979 0.00509 179 2PZ 0.00288 -0.00309 0.00684 -0.00819 0.00371 180 3S 0.00556 -0.00209 0.00439 0.00246 0.02789 181 3PX 0.00001 0.00788 -0.01031 0.00859 0.00453 182 3PY 0.00023 -0.00470 0.00195 -0.00993 0.00075 183 3PZ 0.00202 -0.00095 0.00364 -0.00675 0.00220 184 4XX 0.00006 -0.00003 0.00011 0.00047 -0.00057 185 4YY -0.00039 0.00048 -0.00091 0.00040 -0.00150 186 4ZZ -0.00063 0.00065 -0.00220 0.00102 -0.00190 187 4XY -0.00037 0.00034 -0.00084 0.00087 -0.00090 188 4XZ 0.00008 -0.00016 0.00018 -0.00024 0.00024 189 4YZ 0.00009 -0.00037 0.00078 -0.00053 0.00052 81 82 83 84 85 81 3S 0.37845 82 3PX -0.01024 0.07330 83 3PY 0.04100 -0.00763 0.08221 84 3PZ -0.03791 0.00695 -0.01547 0.08421 85 4XX -0.00643 0.00039 0.00322 -0.00395 0.00139 86 4YY 0.00360 0.00041 -0.00798 0.00021 -0.00065 87 4ZZ -0.00764 -0.00070 0.00270 0.00421 -0.00002 88 4XY -0.00086 0.00396 0.00024 0.00011 0.00011 89 4XZ 0.00048 -0.00485 0.00012 -0.00109 0.00009 90 4YZ -0.00092 0.00000 -0.00147 0.00384 -0.00028 91 7 H 1S -0.04966 -0.02254 -0.00604 0.01016 0.00463 92 2S -0.04539 -0.03500 -0.00408 0.01862 0.00244 93 8 H 1S 0.03415 0.02742 0.00583 -0.01561 0.00071 94 2S 0.04065 0.03878 0.01541 -0.02428 0.00142 95 9 H 1S -0.00023 -0.00107 -0.01398 0.00189 0.00036 96 2S 0.01087 -0.00229 -0.00502 0.00619 -0.00030 97 10 H 1S 0.00359 -0.00743 -0.00738 0.01370 0.00034 98 2S 0.00871 -0.00382 -0.00011 0.01439 0.00088 99 11 H 1S -0.02657 0.00098 0.00532 -0.01489 0.00032 100 2S -0.02594 -0.00695 0.00407 -0.02414 0.00230 101 12 H 1S 0.10704 0.00531 -0.09927 -0.00378 -0.00892 102 2S 0.03217 0.00446 -0.08314 -0.00320 -0.00724 103 13 C 1S -0.00480 0.00088 -0.00019 0.00156 0.00009 104 2S 0.00642 -0.00152 -0.00288 -0.00785 0.00002 105 2PX 0.02039 0.00007 0.00081 -0.01694 -0.00104 106 2PY 0.00063 -0.00361 0.01088 0.00208 0.00139 107 2PZ 0.00950 0.00743 0.01140 0.00711 -0.00035 108 3S 0.00701 -0.00630 -0.00115 -0.00685 -0.00026 109 3PX -0.00086 0.00034 -0.00387 -0.00561 -0.00031 110 3PY 0.01403 0.00278 0.00627 -0.00199 0.00076 111 3PZ -0.02270 0.00890 -0.00784 0.01129 0.00016 112 4XX -0.00779 0.00181 -0.00355 0.00160 0.00042 113 4YY -0.00237 -0.00084 -0.00081 0.00133 -0.00024 114 4ZZ 0.01021 -0.00073 0.00481 -0.00256 -0.00013 115 4XY 0.00315 -0.00208 0.00166 -0.00090 -0.00020 116 4XZ -0.00188 -0.00041 -0.00024 0.00116 0.00001 117 4YZ 0.00756 -0.00060 0.00197 -0.00177 -0.00019 118 14 C 1S 0.00640 0.00508 -0.00309 0.00884 -0.00318 119 2S 0.01242 -0.02567 0.01527 -0.02322 0.00579 120 2PX 0.09418 -0.08173 0.04107 -0.05837 -0.00090 121 2PY -0.04000 0.05126 -0.00883 0.04555 -0.00450 122 2PZ 0.11475 -0.06660 0.03992 -0.04220 0.00538 123 3S -0.02575 -0.01992 0.00961 -0.00274 0.00595 124 3PX -0.01105 -0.02162 0.00476 -0.02077 0.00149 125 3PY -0.01135 0.02588 -0.00222 0.02534 -0.00190 126 3PZ 0.02304 -0.02626 0.00796 -0.00800 0.00224 127 4XX 0.01625 0.00095 0.00595 -0.00586 0.00029 128 4YY -0.00384 0.00108 -0.00386 0.00211 -0.00043 129 4ZZ -0.00985 0.00051 -0.00375 0.00529 -0.00010 130 4XY -0.00495 0.00192 0.00288 0.00309 0.00026 131 4XZ 0.01341 -0.00509 0.00450 -0.00153 -0.00048 132 4YZ -0.00371 0.00266 0.00127 -0.00011 0.00000 133 15 C 1S 0.00233 -0.00348 0.00226 -0.00298 -0.00021 134 2S -0.01535 0.01150 -0.00949 0.00837 0.00012 135 2PX 0.00758 0.01143 0.01436 0.00807 -0.00008 136 2PY 0.04319 -0.02550 0.01142 -0.03358 0.00321 137 2PZ -0.01990 0.02760 0.00953 0.00083 -0.00018 138 3S -0.01393 0.00706 -0.02115 -0.00867 0.00126 139 3PX -0.00921 0.00133 -0.00218 0.00907 -0.00056 140 3PY 0.02662 -0.00970 0.01495 -0.01360 0.00268 141 3PZ -0.00874 0.01256 0.00274 -0.00974 0.00127 142 4XX -0.00081 -0.00061 0.00042 -0.00082 -0.00011 143 4YY 0.00016 0.00088 0.00021 0.00074 0.00014 144 4ZZ 0.00103 -0.00112 -0.00049 -0.00085 0.00007 145 4XY -0.00207 0.00235 -0.00196 0.00145 0.00002 146 4XZ 0.00209 0.00072 0.00216 -0.00011 0.00002 147 4YZ -0.00392 0.00295 -0.00154 0.00177 -0.00020 148 16 H 1S 0.03665 0.00040 0.01846 -0.00783 -0.00056 149 2S 0.07214 -0.00583 0.03548 -0.01816 -0.00108 150 17 H 1S -0.07310 0.02042 -0.02074 0.01841 0.00004 151 2S -0.08666 0.02623 -0.02719 0.03750 -0.00148 152 18 H 1S 0.02114 -0.02172 -0.00348 -0.01051 0.00128 153 2S 0.02089 -0.02243 0.00042 -0.01568 0.00122 154 19 H 1S -0.03253 0.00390 -0.01339 0.01039 0.00145 155 2S -0.05522 0.00999 -0.02334 0.01635 0.00177 156 20 H 1S -0.00126 0.00594 -0.00742 0.01668 0.00118 157 2S 0.00481 -0.00041 -0.00200 0.01737 0.00161 158 21 H 1S -0.01812 -0.00083 0.00726 -0.01905 0.00173 159 2S -0.03705 0.01363 -0.00098 -0.01976 0.00364 160 22 O 1S -0.00405 0.00322 -0.00834 -0.00402 -0.00104 161 2S 0.01466 -0.00574 0.01966 0.00778 0.00235 162 2PX -0.12513 0.04441 -0.04531 0.02494 0.01076 163 2PY 0.05008 0.02772 -0.00733 -0.03232 0.00123 164 2PZ -0.21446 0.01863 -0.09367 0.05240 0.00197 165 3S 0.00250 0.00006 0.02561 0.00990 0.00141 166 3PX -0.09743 0.03414 -0.03515 0.01632 0.00644 167 3PY 0.03513 0.01826 -0.00399 -0.02439 0.00127 168 3PZ -0.16080 0.01920 -0.06943 0.04287 0.00192 169 4XX -0.00116 -0.00230 -0.00022 -0.00027 0.00046 170 4YY 0.00436 0.00155 -0.00065 -0.00205 -0.00005 171 4ZZ -0.00061 0.00063 -0.00019 0.00114 -0.00018 172 4XY -0.00471 0.00314 -0.00187 0.00099 0.00040 173 4XZ -0.00140 -0.00070 -0.00108 0.00023 -0.00002 174 4YZ -0.00702 0.00014 -0.00289 0.00123 0.00014 175 23 O 1S 0.00876 -0.00107 0.00286 -0.00217 0.00047 176 2S -0.01801 0.00052 -0.00530 0.00079 -0.00084 177 2PX -0.01628 -0.00529 -0.01814 -0.00941 0.00012 178 2PY 0.01153 0.01863 0.00217 0.01402 -0.00032 179 2PZ -0.01844 0.00492 -0.01790 0.01238 -0.00062 180 3S -0.04320 0.00507 -0.01235 0.02560 -0.00318 181 3PX -0.00836 -0.00586 -0.01120 -0.00237 -0.00051 182 3PY 0.01168 0.01248 0.00208 0.00715 -0.00029 183 3PZ -0.01352 0.00171 -0.01499 0.00820 -0.00036 184 4XX -0.00091 0.00019 -0.00018 -0.00035 0.00017 185 4YY 0.00052 -0.00087 0.00001 -0.00185 0.00010 186 4ZZ 0.00329 -0.00131 0.00143 -0.00130 0.00010 187 4XY 0.00169 -0.00045 0.00112 -0.00031 0.00008 188 4XZ -0.00036 0.00051 -0.00010 0.00020 -0.00002 189 4YZ 0.00028 0.00028 0.00033 0.00009 -0.00002 86 87 88 89 90 86 4YY 0.00185 87 4ZZ -0.00073 0.00144 88 4XY -0.00004 -0.00004 0.00068 89 4XZ -0.00003 -0.00005 -0.00035 0.00116 90 4YZ 0.00010 0.00018 -0.00004 0.00004 0.00068 91 7 H 1S -0.00418 0.00250 -0.00349 -0.00128 0.00187 92 2S -0.00410 0.00328 -0.00492 0.00132 0.00276 93 8 H 1S -0.00239 0.00034 -0.00108 -0.00053 0.00044 94 2S -0.00326 0.00000 -0.00039 -0.00162 -0.00014 95 9 H 1S 0.00021 0.00029 -0.00010 -0.00003 0.00014 96 2S 0.00091 -0.00033 -0.00029 -0.00005 0.00013 97 10 H 1S -0.00104 0.00095 0.00011 -0.00101 -0.00122 98 2S -0.00192 0.00083 0.00012 -0.00109 -0.00120 99 11 H 1S -0.00285 0.00511 0.00019 0.00623 -0.00201 100 2S -0.00229 0.00172 -0.00050 0.00676 -0.00310 101 12 H 1S 0.01706 -0.00935 -0.00076 -0.00008 0.00108 102 2S 0.01612 -0.00794 -0.00068 -0.00028 0.00071 103 13 C 1S 0.00026 -0.00019 -0.00015 -0.00021 -0.00023 104 2S -0.00071 0.00060 0.00053 0.00085 0.00051 105 2PX -0.00003 0.00125 0.00041 0.00087 0.00017 106 2PY -0.00053 -0.00094 0.00063 -0.00055 -0.00003 107 2PZ 0.00085 -0.00045 -0.00033 -0.00018 -0.00028 108 3S -0.00116 0.00104 0.00071 0.00142 0.00060 109 3PX -0.00013 0.00070 0.00059 0.00001 0.00027 110 3PY 0.00020 -0.00087 0.00011 -0.00047 -0.00008 111 3PZ 0.00052 0.00008 0.00024 -0.00048 0.00010 112 4XX -0.00008 -0.00008 0.00011 -0.00021 0.00009 113 4YY 0.00011 0.00007 -0.00010 0.00004 -0.00007 114 4ZZ 0.00001 -0.00006 -0.00008 0.00011 -0.00002 115 4XY -0.00004 0.00009 -0.00003 0.00011 -0.00001 116 4XZ -0.00005 -0.00002 -0.00002 0.00002 0.00000 117 4YZ 0.00009 0.00006 -0.00013 0.00003 -0.00003 118 14 C 1S 0.00110 -0.00072 0.00266 -0.00468 0.00177 119 2S -0.00312 -0.00006 -0.00572 0.00943 -0.00359 120 2PX -0.00441 -0.00088 -0.00554 0.00819 -0.00449 121 2PY 0.00806 -0.00251 -0.00403 -0.00622 -0.00264 122 2PZ -0.00084 -0.00863 -0.00616 0.00150 -0.00257 123 3S -0.00524 0.00101 -0.00602 0.01040 -0.00241 124 3PX -0.00252 0.00042 -0.00176 0.00321 -0.00253 125 3PY 0.00212 0.00007 -0.00159 -0.00354 -0.00081 126 3PZ -0.00104 -0.00283 -0.00280 0.00110 -0.00016 127 4XX -0.00024 -0.00036 0.00027 -0.00045 -0.00017 128 4YY 0.00088 -0.00036 -0.00017 -0.00016 -0.00006 129 4ZZ -0.00038 0.00067 0.00027 0.00015 0.00048 130 4XY -0.00030 0.00016 0.00018 -0.00025 0.00008 131 4XZ -0.00016 0.00004 -0.00038 0.00046 -0.00004 132 4YZ -0.00026 0.00036 0.00013 0.00011 0.00002 133 15 C 1S -0.00124 0.00096 0.00086 -0.00014 0.00058 134 2S 0.00281 -0.00190 -0.00139 0.00012 -0.00089 135 2PX 0.00096 -0.00180 -0.00102 0.00105 -0.00069 136 2PY -0.00725 0.00216 0.00615 0.00108 0.00369 137 2PZ 0.00077 -0.00130 -0.00030 0.00023 -0.00034 138 3S 0.00599 -0.00530 -0.00177 0.00006 -0.00194 139 3PX 0.00016 0.00045 -0.00035 -0.00038 -0.00038 140 3PY -0.00467 0.00092 0.00220 0.00102 0.00146 141 3PZ 0.00007 -0.00120 -0.00043 0.00014 -0.00046 142 4XX -0.00020 0.00018 0.00021 -0.00004 0.00011 143 4YY 0.00014 -0.00013 -0.00034 0.00020 -0.00021 144 4ZZ -0.00018 0.00012 0.00022 -0.00007 0.00018 145 4XY 0.00020 -0.00004 0.00014 -0.00016 0.00013 146 4XZ 0.00010 -0.00022 -0.00008 0.00005 -0.00005 147 4YZ 0.00008 0.00023 0.00017 -0.00009 0.00005 148 16 H 1S 0.00024 -0.00021 -0.00027 0.00046 -0.00020 149 2S 0.00048 -0.00082 -0.00098 0.00052 -0.00064 150 17 H 1S -0.00317 0.00628 0.00255 0.00376 0.00160 151 2S -0.00284 0.00664 0.00326 0.00045 0.00314 152 18 H 1S -0.00131 0.00023 0.00084 0.00026 0.00059 153 2S -0.00220 0.00092 0.00058 -0.00003 0.00056 154 19 H 1S -0.00049 -0.00037 0.00042 -0.00077 0.00033 155 2S -0.00019 -0.00024 0.00079 -0.00167 0.00041 156 20 H 1S -0.00108 0.00021 0.00004 0.00143 -0.00106 157 2S -0.00164 0.00010 -0.00017 0.00275 -0.00103 158 21 H 1S -0.00268 0.00338 0.00026 -0.00696 -0.00211 159 2S -0.00177 -0.00003 0.00177 -0.00636 -0.00316 160 22 O 1S -0.00004 0.00024 -0.00008 0.00037 0.00030 161 2S 0.00011 -0.00052 0.00045 -0.00080 -0.00033 162 2PX -0.00230 -0.00259 0.00319 -0.00269 0.00129 163 2PY 0.00009 0.00015 -0.00002 -0.00018 0.00070 164 2PZ -0.00015 0.00050 0.00149 -0.00089 0.00040 165 3S 0.00112 -0.00066 0.00097 -0.00331 -0.00233 166 3PX -0.00149 -0.00103 0.00273 -0.00254 0.00051 167 3PY -0.00008 -0.00012 0.00018 -0.00006 0.00031 168 3PZ 0.00006 0.00027 0.00146 -0.00085 0.00070 169 4XX -0.00024 -0.00014 -0.00015 0.00037 0.00002 170 4YY 0.00010 -0.00004 0.00001 0.00003 0.00012 171 4ZZ -0.00006 0.00017 0.00011 0.00005 0.00017 172 4XY 0.00008 -0.00017 -0.00001 -0.00018 -0.00004 173 4XZ 0.00002 -0.00011 -0.00003 -0.00012 0.00001 174 4YZ -0.00012 0.00004 0.00010 0.00003 0.00004 175 23 O 1S 0.00003 -0.00029 -0.00005 0.00007 0.00002 176 2S -0.00033 0.00055 0.00022 0.00014 0.00000 177 2PX -0.00164 0.00261 0.00161 -0.00053 0.00111 178 2PY 0.00187 -0.00145 -0.00191 -0.00071 -0.00077 179 2PZ 0.00108 0.00098 -0.00033 -0.00077 0.00003 180 3S 0.00028 0.00222 -0.00046 -0.00081 -0.00043 181 3PX -0.00123 0.00236 0.00107 -0.00051 0.00076 182 3PY 0.00164 -0.00124 -0.00159 -0.00035 -0.00062 183 3PZ 0.00077 0.00068 -0.00020 -0.00050 0.00014 184 4XX -0.00009 -0.00007 0.00007 0.00004 0.00006 185 4YY -0.00008 -0.00001 0.00008 0.00009 0.00005 186 4ZZ -0.00009 -0.00006 -0.00003 0.00010 0.00002 187 4XY -0.00013 -0.00004 0.00004 0.00008 0.00002 188 4XZ 0.00001 0.00002 -0.00001 0.00001 0.00000 189 4YZ 0.00007 -0.00006 -0.00004 -0.00003 -0.00004 91 92 93 94 95 91 7 H 1S 0.21538 92 2S 0.16974 0.15415 93 8 H 1S -0.02168 -0.02570 0.21538 94 2S -0.02570 -0.03236 0.16974 0.15415 95 9 H 1S -0.00964 -0.01680 -0.02043 -0.02514 0.21819 96 2S -0.02043 -0.02606 -0.02130 -0.02621 0.17495 97 10 H 1S -0.00077 -0.00052 0.00203 0.00455 -0.01311 98 2S -0.00017 -0.00038 0.00857 0.01102 -0.01255 99 11 H 1S 0.00203 0.00455 -0.00077 -0.00052 -0.00589 100 2S 0.00857 0.01102 -0.00017 -0.00038 -0.01208 101 12 H 1S -0.02043 -0.02514 -0.00964 -0.01680 0.00068 102 2S -0.02130 -0.02621 -0.02043 -0.02606 -0.00193 103 13 C 1S 0.00007 -0.00004 0.00007 -0.00004 0.00073 104 2S 0.00081 0.00193 0.00081 0.00193 -0.00277 105 2PX 0.00088 0.00386 0.00088 0.00386 -0.00011 106 2PY -0.00339 -0.00543 0.00339 0.00543 0.00447 107 2PZ 0.00012 0.00044 0.00012 0.00044 0.00365 108 3S -0.00052 0.00095 -0.00052 0.00095 -0.00575 109 3PX -0.00204 -0.00121 -0.00204 -0.00121 -0.00090 110 3PY -0.00263 -0.00543 0.00263 0.00543 -0.00104 111 3PZ -0.00164 -0.00227 -0.00164 -0.00227 0.00169 112 4XX -0.00034 -0.00086 -0.00034 -0.00086 -0.00050 113 4YY 0.00014 0.00031 0.00014 0.00031 0.00032 114 4ZZ 0.00046 0.00073 0.00046 0.00073 0.00020 115 4XY 0.00051 0.00121 -0.00051 -0.00121 0.00019 116 4XZ 0.00013 0.00011 0.00013 0.00011 -0.00032 117 4YZ 0.00037 0.00042 -0.00037 -0.00042 -0.00055 118 14 C 1S -0.00395 -0.00581 0.00002 0.00159 -0.00686 119 2S 0.00908 0.01274 -0.00045 -0.00395 0.01344 120 2PX 0.01280 0.02987 0.00341 -0.00170 0.00353 121 2PY -0.00777 -0.01539 0.00193 0.00157 0.03466 122 2PZ 0.01444 0.01843 -0.00055 -0.00359 0.00252 123 3S 0.02237 0.03026 -0.00245 -0.01181 0.04888 124 3PX 0.00206 0.00575 0.00349 0.00327 -0.00005 125 3PY -0.00500 -0.00909 0.00176 0.00186 0.03218 126 3PZ 0.02002 0.02334 -0.00069 -0.00465 0.00062 127 4XX -0.00202 -0.00302 0.00116 0.00263 -0.00084 128 4YY 0.00006 -0.00010 -0.00054 -0.00109 0.00041 129 4ZZ 0.00127 0.00193 -0.00028 -0.00088 -0.00056 130 4XY -0.00027 -0.00065 0.00057 0.00132 -0.00177 131 4XZ 0.00117 0.00279 0.00001 -0.00067 0.00049 132 4YZ -0.00017 -0.00017 0.00075 0.00118 -0.00090 133 15 C 1S 0.00002 0.00159 -0.00395 -0.00581 0.00803 134 2S -0.00045 -0.00395 0.00908 0.01274 -0.01790 135 2PX 0.00341 -0.00170 0.01280 0.02987 -0.02714 136 2PY -0.00193 -0.00157 0.00777 0.01539 -0.02592 137 2PZ -0.00055 -0.00359 0.01444 0.01843 -0.00712 138 3S -0.00245 -0.01181 0.02237 0.03026 -0.04484 139 3PX 0.00349 0.00327 0.00206 0.00575 -0.02038 140 3PY -0.00176 -0.00186 0.00500 0.00909 -0.00086 141 3PZ -0.00069 -0.00465 0.02002 0.02334 -0.00886 142 4XX 0.00116 0.00263 -0.00202 -0.00302 -0.00091 143 4YY -0.00054 -0.00109 0.00006 -0.00010 0.00662 144 4ZZ -0.00028 -0.00088 0.00127 0.00193 -0.00235 145 4XY -0.00057 -0.00132 0.00027 0.00065 0.00498 146 4XZ 0.00001 -0.00067 0.00117 0.00279 -0.00026 147 4YZ -0.00075 -0.00118 0.00017 0.00017 0.00339 148 16 H 1S 0.00138 0.00276 0.00138 0.00276 0.00142 149 2S 0.00331 0.00528 0.00331 0.00528 0.00336 150 17 H 1S -0.00005 0.00177 -0.00009 -0.00030 -0.00622 151 2S 0.00584 0.00722 0.00166 0.00127 -0.01246 152 18 H 1S -0.00009 -0.00030 -0.00005 0.00177 -0.01629 153 2S 0.00166 0.00127 0.00584 0.00723 -0.01794 154 19 H 1S -0.00174 -0.00412 -0.00174 -0.00412 -0.00240 155 2S -0.00419 -0.00744 -0.00419 -0.00744 -0.00153 156 20 H 1S 0.00317 0.01091 -0.00675 -0.01821 -0.01156 157 2S 0.00797 0.01919 -0.01825 -0.03159 -0.00962 158 21 H 1S -0.00675 -0.01821 0.00317 0.01091 -0.00652 159 2S -0.01825 -0.03159 0.00797 0.01919 -0.01110 160 22 O 1S 0.00193 0.00380 -0.00104 -0.00270 0.00023 161 2S -0.00320 -0.00777 0.00250 0.00669 -0.00182 162 2PX -0.01311 -0.02873 0.00234 0.00933 -0.00875 163 2PY -0.00090 -0.00673 -0.00019 0.00689 -0.01135 164 2PZ -0.00623 -0.00653 -0.00147 -0.00487 0.00543 165 3S -0.01665 -0.02494 0.00742 0.01531 -0.00101 166 3PX -0.01378 -0.02486 0.00278 0.00865 -0.00743 167 3PY -0.00189 -0.00627 -0.00018 0.00506 -0.01043 168 3PZ -0.00520 -0.00705 -0.00077 -0.00296 0.00472 169 4XX 0.00089 0.00108 -0.00031 -0.00063 -0.00054 170 4YY 0.00023 0.00013 -0.00014 0.00010 -0.00042 171 4ZZ 0.00045 0.00074 0.00015 0.00015 -0.00047 172 4XY -0.00071 -0.00157 0.00012 0.00044 0.00061 173 4XZ 0.00014 0.00023 0.00001 -0.00010 0.00012 174 4YZ -0.00006 0.00002 0.00010 0.00010 -0.00042 175 23 O 1S -0.00104 -0.00270 0.00193 0.00380 0.00171 176 2S 0.00250 0.00669 -0.00320 -0.00777 -0.00395 177 2PX 0.00234 0.00933 -0.01311 -0.02873 -0.01258 178 2PY 0.00019 -0.00689 0.00090 0.00673 -0.00547 179 2PZ -0.00147 -0.00487 -0.00623 -0.00653 -0.00302 180 3S 0.00742 0.01531 -0.01665 -0.02493 -0.00380 181 3PX 0.00278 0.00865 -0.01378 -0.02486 -0.00975 182 3PY 0.00018 -0.00506 0.00189 0.00627 -0.00421 183 3PZ -0.00077 -0.00296 -0.00520 -0.00705 -0.00007 184 4XX -0.00031 -0.00063 0.00089 0.00108 -0.00110 185 4YY -0.00014 0.00010 0.00023 0.00013 0.00128 186 4ZZ 0.00015 0.00015 0.00045 0.00074 -0.00011 187 4XY -0.00012 -0.00044 0.00071 0.00157 -0.00011 188 4XZ 0.00001 -0.00010 0.00014 0.00023 0.00006 189 4YZ -0.00010 -0.00010 0.00006 -0.00002 0.00090 96 97 98 99 100 96 2S 0.16163 97 10 H 1S -0.01040 0.21534 98 2S -0.00952 0.17001 0.15203 99 11 H 1S -0.01547 -0.02797 -0.03219 0.21534 100 2S -0.02102 -0.03219 -0.03529 0.17001 0.15203 101 12 H 1S -0.00193 -0.00589 -0.01208 -0.01311 -0.01255 102 2S -0.00006 -0.01547 -0.02102 -0.01040 -0.00952 103 13 C 1S 0.00353 -0.00149 -0.00191 -0.00149 -0.00191 104 2S -0.01131 0.00355 0.00530 0.00355 0.00530 105 2PX -0.00831 0.00278 0.00572 0.00278 0.00572 106 2PY -0.00240 0.00100 0.00267 -0.00100 -0.00267 107 2PZ 0.01297 0.00486 0.00691 0.00486 0.00691 108 3S -0.01509 0.00531 0.00627 0.00531 0.00627 109 3PX -0.00511 -0.00303 -0.00197 -0.00303 -0.00197 110 3PY -0.00194 -0.00226 -0.00180 0.00226 0.00180 111 3PZ 0.00517 0.00348 0.00336 0.00348 0.00336 112 4XX -0.00103 -0.00051 -0.00071 -0.00051 -0.00071 113 4YY 0.00102 -0.00025 0.00001 -0.00025 0.00001 114 4ZZ 0.00058 0.00029 0.00027 0.00029 0.00027 115 4XY 0.00010 -0.00012 0.00041 0.00012 -0.00041 116 4XZ 0.00005 -0.00030 -0.00012 -0.00030 -0.00012 117 4YZ 0.00021 -0.00004 0.00052 0.00004 -0.00052 118 14 C 1S -0.00969 -0.00018 -0.00165 -0.00664 -0.00816 119 2S 0.01909 -0.00114 -0.00020 0.01694 0.02482 120 2PX 0.01126 -0.00095 0.00233 0.02581 0.04248 121 2PY 0.06571 0.00249 0.00193 -0.01011 -0.01536 122 2PZ 0.01303 -0.00089 -0.00233 0.02337 0.04585 123 3S 0.05778 0.00604 0.01199 0.02454 0.03224 124 3PX 0.00045 -0.00432 -0.00621 0.02908 0.03527 125 3PY 0.04614 0.00987 0.00847 -0.01825 -0.02212 126 3PZ 0.00380 0.00035 0.00200 0.00909 0.01870 127 4XX -0.00114 0.00034 0.00020 0.00087 0.00057 128 4YY 0.00134 0.00016 0.00011 0.00016 0.00020 129 4ZZ -0.00181 -0.00005 0.00001 -0.00272 -0.00312 130 4XY -0.00169 0.00091 0.00142 -0.00073 -0.00107 131 4XZ 0.00162 0.00014 0.00074 -0.00063 -0.00041 132 4YZ -0.00131 0.00069 0.00158 -0.00068 -0.00129 133 15 C 1S 0.01086 -0.00664 -0.00816 -0.00018 -0.00165 134 2S -0.02004 0.01694 0.02482 -0.00114 -0.00020 135 2PX -0.04120 0.02581 0.04248 -0.00095 0.00233 136 2PY -0.05931 0.01011 0.01536 -0.00249 -0.00193 137 2PZ -0.01714 0.02337 0.04585 -0.00089 -0.00233 138 3S -0.04571 0.02454 0.03224 0.00604 0.01199 139 3PX -0.02158 0.02908 0.03526 -0.00432 -0.00621 140 3PY -0.01065 0.01825 0.02212 -0.00987 -0.00847 141 3PZ -0.01394 0.00909 0.01871 0.00035 0.00200 142 4XX -0.00253 0.00087 0.00057 0.00034 0.00020 143 4YY 0.00807 0.00016 0.00020 0.00016 0.00011 144 4ZZ -0.00335 -0.00272 -0.00312 -0.00005 0.00001 145 4XY 0.00239 0.00073 0.00107 -0.00091 -0.00142 146 4XZ -0.00171 -0.00063 -0.00041 0.00014 0.00074 147 4YZ 0.00252 0.00068 0.00129 -0.00069 -0.00158 148 16 H 1S 0.00403 0.00363 0.00572 0.00363 0.00572 149 2S 0.00883 -0.00035 0.00174 -0.00035 0.00174 150 17 H 1S -0.01824 0.00209 0.00483 -0.01086 -0.01936 151 2S -0.02491 0.00613 0.00875 -0.02316 -0.03268 152 18 H 1S -0.01947 -0.01086 -0.01936 0.00209 0.00483 153 2S -0.02110 -0.02316 -0.03268 0.00613 0.00875 154 19 H 1S -0.00351 -0.00208 -0.00374 -0.00208 -0.00374 155 2S -0.00165 -0.00581 -0.00777 -0.00581 -0.00777 156 20 H 1S -0.00805 -0.02492 -0.04767 0.01573 0.03051 157 2S -0.00362 -0.04827 -0.04978 0.02910 0.04107 158 21 H 1S -0.01580 0.01573 0.03051 -0.02492 -0.04767 159 2S -0.02033 0.02910 0.04107 -0.04827 -0.04978 160 22 O 1S -0.00077 0.00027 0.00035 -0.00141 -0.00158 161 2S -0.00013 -0.00065 0.00016 0.00168 0.00193 162 2PX -0.02468 0.00015 -0.00828 0.00438 0.00988 163 2PY -0.01731 0.00218 0.00170 0.00106 -0.00060 164 2PZ -0.00035 -0.00388 -0.01204 0.00381 0.01921 165 3S 0.00658 -0.00195 -0.00531 0.01307 0.01064 166 3PX -0.01885 0.00028 -0.00721 0.00403 0.00695 167 3PY -0.01470 0.00134 0.00038 0.00499 0.00349 168 3PZ -0.00032 -0.00358 -0.00940 -0.00007 0.00947 169 4XX -0.00078 -0.00039 -0.00038 0.00044 0.00123 170 4YY -0.00098 0.00011 0.00028 -0.00019 -0.00029 171 4ZZ -0.00065 0.00012 0.00054 -0.00145 -0.00165 172 4XY 0.00065 -0.00006 -0.00043 0.00018 0.00033 173 4XZ 0.00008 -0.00004 -0.00012 -0.00033 0.00014 174 4YZ -0.00094 -0.00003 -0.00016 0.00042 0.00120 175 23 O 1S -0.00532 -0.00141 -0.00158 0.00027 0.00035 176 2S 0.01031 0.00168 0.00193 -0.00065 0.00016 177 2PX -0.01448 0.00438 0.00988 0.00015 -0.00828 178 2PY 0.02174 -0.00106 0.00060 -0.00218 -0.00170 179 2PZ -0.00417 0.00381 0.01921 -0.00388 -0.01204 180 3S 0.02419 0.01307 0.01064 -0.00195 -0.00531 181 3PX -0.01040 0.00403 0.00694 0.00028 -0.00721 182 3PY 0.01409 -0.00499 -0.00349 -0.00134 -0.00038 183 3PZ 0.00061 -0.00007 0.00947 -0.00358 -0.00940 184 4XX -0.00164 0.00044 0.00123 -0.00039 -0.00038 185 4YY -0.00067 -0.00019 -0.00029 0.00011 0.00028 186 4ZZ -0.00030 -0.00145 -0.00165 0.00012 0.00054 187 4XY -0.00039 -0.00018 -0.00033 0.00006 0.00043 188 4XZ -0.00028 -0.00033 0.00014 -0.00004 -0.00012 189 4YZ 0.00125 -0.00042 -0.00120 0.00003 0.00016 101 102 103 104 105 101 12 H 1S 0.21819 102 2S 0.17495 0.16163 103 13 C 1S 0.00073 0.00353 2.04972 104 2S -0.00277 -0.01131 -0.06453 0.34155 105 2PX -0.00011 -0.00831 0.01452 -0.02660 0.42262 106 2PY -0.00447 0.00240 0.00000 0.00000 0.00000 107 2PZ 0.00365 0.01297 -0.01345 0.01995 0.04021 108 3S -0.00575 -0.01509 -0.14876 0.25573 -0.04029 109 3PX -0.00090 -0.00511 0.00761 -0.01783 0.15692 110 3PY 0.00104 0.00194 0.00000 0.00000 0.00000 111 3PZ 0.00169 0.00517 -0.01396 0.02518 0.00686 112 4XX -0.00050 -0.00103 -0.01769 0.00026 -0.02258 113 4YY 0.00032 0.00102 -0.01315 -0.01013 0.01678 114 4ZZ 0.00020 0.00058 -0.01728 -0.00123 0.00697 115 4XY -0.00019 -0.00010 0.00000 0.00000 0.00000 116 4XZ -0.00032 0.00005 -0.00059 0.00098 -0.01422 117 4YZ 0.00055 -0.00021 0.00000 0.00000 0.00000 118 14 C 1S 0.00803 0.01086 -0.00308 0.00555 0.01138 119 2S -0.01790 -0.02004 0.00579 -0.01478 -0.02844 120 2PX -0.02714 -0.04120 -0.00779 0.01911 0.03164 121 2PY 0.02592 0.05931 0.01125 -0.03453 -0.02057 122 2PZ -0.00712 -0.01714 0.00495 -0.01146 -0.02104 123 3S -0.04484 -0.04571 0.00768 -0.01100 -0.04656 124 3PX -0.02038 -0.02158 -0.00446 0.00642 0.01638 125 3PY 0.00086 0.01065 0.00851 -0.02021 -0.00781 126 3PZ -0.00886 -0.01394 0.00220 -0.00014 -0.01244 127 4XX -0.00091 -0.00253 0.00015 0.00013 0.00350 128 4YY 0.00662 0.00807 0.00103 -0.00290 -0.00371 129 4ZZ -0.00235 -0.00335 -0.00126 0.00283 0.00312 130 4XY -0.00498 -0.00239 0.00199 -0.00468 -0.00544 131 4XZ -0.00026 -0.00171 -0.00025 0.00014 -0.00203 132 4YZ -0.00339 -0.00252 -0.00092 0.00220 0.00299 133 15 C 1S -0.00686 -0.00969 -0.00308 0.00555 0.01138 134 2S 0.01344 0.01909 0.00579 -0.01478 -0.02844 135 2PX 0.00353 0.01126 -0.00779 0.01911 0.03164 136 2PY -0.03466 -0.06571 -0.01125 0.03453 0.02057 137 2PZ 0.00252 0.01303 0.00495 -0.01146 -0.02104 138 3S 0.04888 0.05778 0.00768 -0.01100 -0.04656 139 3PX -0.00005 0.00045 -0.00446 0.00642 0.01638 140 3PY -0.03218 -0.04614 -0.00851 0.02021 0.00781 141 3PZ 0.00062 0.00380 0.00220 -0.00014 -0.01244 142 4XX -0.00084 -0.00114 0.00015 0.00013 0.00350 143 4YY 0.00041 0.00134 0.00103 -0.00290 -0.00371 144 4ZZ -0.00056 -0.00181 -0.00126 0.00283 0.00312 145 4XY 0.00177 0.00169 -0.00199 0.00468 0.00544 146 4XZ 0.00049 0.00162 -0.00025 0.00014 -0.00203 147 4YZ 0.00090 0.00131 0.00092 -0.00220 -0.00299 148 16 H 1S 0.00142 0.00403 -0.05890 0.11967 0.05250 149 2S 0.00336 0.00883 -0.00968 0.02953 0.06743 150 17 H 1S -0.01629 -0.01947 -0.00579 0.01551 0.01448 151 2S -0.01794 -0.02110 -0.00715 0.01918 0.02196 152 18 H 1S -0.00622 -0.01824 -0.00579 0.01551 0.01448 153 2S -0.01246 -0.02491 -0.00715 0.01918 0.02196 154 19 H 1S -0.00240 -0.00351 -0.05956 0.12484 -0.26667 155 2S -0.00153 -0.00165 -0.01408 0.03991 -0.21442 156 20 H 1S -0.00652 -0.01580 0.00202 -0.00554 -0.00367 157 2S -0.01110 -0.02033 0.00138 -0.00460 -0.00344 158 21 H 1S -0.01156 -0.00805 0.00202 -0.00554 -0.00367 159 2S -0.00962 -0.00362 0.00138 -0.00460 -0.00344 160 22 O 1S 0.00171 -0.00532 0.00395 -0.00220 -0.01679 161 2S -0.00395 0.01031 -0.00792 0.00426 0.04138 162 2PX -0.01258 -0.01448 0.02470 -0.04924 -0.05164 163 2PY 0.00547 -0.02174 -0.06117 0.13492 0.14865 164 2PZ -0.00302 -0.00417 -0.02477 0.05056 0.05333 165 3S -0.00380 0.02419 0.02195 -0.05772 0.02484 166 3PX -0.00975 -0.01040 0.00610 -0.01379 -0.03279 167 3PY 0.00421 -0.01409 -0.03573 0.07825 0.08418 168 3PZ -0.00007 0.00061 -0.00807 0.01752 0.01594 169 4XX -0.00110 -0.00164 0.00010 -0.00081 -0.01035 170 4YY 0.00128 -0.00067 -0.00705 0.01316 0.01108 171 4ZZ -0.00011 -0.00030 0.00003 0.00008 0.00091 172 4XY 0.00011 0.00039 0.00292 -0.00543 0.00404 173 4XZ 0.00006 -0.00028 0.00128 -0.00176 0.00245 174 4YZ -0.00090 -0.00125 -0.00380 0.00698 0.00546 175 23 O 1S 0.00023 -0.00077 0.00395 -0.00220 -0.01679 176 2S -0.00182 -0.00013 -0.00792 0.00426 0.04138 177 2PX -0.00875 -0.02468 0.02470 -0.04924 -0.05164 178 2PY 0.01135 0.01731 0.06117 -0.13492 -0.14865 179 2PZ 0.00543 -0.00035 -0.02477 0.05056 0.05333 180 3S -0.00101 0.00658 0.02195 -0.05772 0.02484 181 3PX -0.00743 -0.01885 0.00610 -0.01379 -0.03279 182 3PY 0.01043 0.01470 0.03573 -0.07825 -0.08418 183 3PZ 0.00472 -0.00032 -0.00807 0.01752 0.01594 184 4XX -0.00054 -0.00078 0.00010 -0.00081 -0.01035 185 4YY -0.00042 -0.00098 -0.00705 0.01316 0.01108 186 4ZZ -0.00047 -0.00065 0.00003 0.00008 0.00091 187 4XY -0.00061 -0.00065 -0.00292 0.00543 -0.00404 188 4XZ 0.00012 0.00008 0.00128 -0.00176 0.00245 189 4YZ 0.00042 0.00094 0.00380 -0.00698 -0.00546 106 107 108 109 110 106 2PY 0.29824 107 2PZ 0.00000 0.42344 108 3S 0.00000 0.05637 0.22668 109 3PX 0.00000 0.01725 -0.01239 0.06349 110 3PY 0.07149 0.00000 0.00000 0.00000 0.02925 111 3PZ 0.00000 0.13629 0.02738 0.00431 0.00000 112 4XX 0.00000 -0.01142 0.00191 -0.00713 0.00000 113 4YY 0.00000 -0.01525 -0.01227 0.00573 0.00000 114 4ZZ 0.00000 0.02538 0.00272 0.00143 0.00000 115 4XY 0.02211 0.00000 0.00000 0.00000 0.00414 116 4XZ 0.00000 0.00813 0.00342 -0.00449 0.00000 117 4YZ -0.01931 0.00000 0.00000 0.00000 -0.00172 118 14 C 1S -0.00175 -0.00675 0.00986 0.00953 -0.00159 119 2S 0.00516 0.01581 -0.01175 -0.01603 0.00393 120 2PX -0.04268 -0.02352 0.02933 0.01374 -0.03518 121 2PY -0.02461 0.02121 -0.05257 -0.01916 -0.00001 122 2PZ 0.03248 0.00367 -0.02244 -0.01506 0.03103 123 3S -0.01773 0.02699 -0.00158 -0.02006 -0.00524 124 3PX -0.03932 -0.02182 0.00456 0.00782 -0.01617 125 3PY -0.02951 0.00642 -0.02745 -0.00701 -0.00026 126 3PZ 0.01589 -0.00538 -0.00203 -0.00531 0.00870 127 4XX 0.00217 -0.00147 -0.00221 0.00008 0.00420 128 4YY 0.00183 0.00285 -0.00284 -0.00181 -0.00076 129 4ZZ -0.00489 -0.00240 0.00379 0.00264 -0.00320 130 4XY 0.00848 0.00539 -0.00422 -0.00239 0.00290 131 4XZ -0.00016 0.00171 0.00202 -0.00104 -0.00130 132 4YZ -0.00440 -0.00159 0.00217 0.00114 -0.00215 133 15 C 1S 0.00175 -0.00675 0.00986 0.00953 0.00159 134 2S -0.00516 0.01581 -0.01175 -0.01603 -0.00393 135 2PX 0.04268 -0.02352 0.02933 0.01374 0.03518 136 2PY -0.02461 -0.02121 0.05257 0.01916 -0.00001 137 2PZ -0.03248 0.00367 -0.02244 -0.01506 -0.03103 138 3S 0.01773 0.02699 -0.00158 -0.02006 0.00524 139 3PX 0.03932 -0.02182 0.00456 0.00782 0.01617 140 3PY -0.02951 -0.00642 0.02745 0.00701 -0.00026 141 3PZ -0.01589 -0.00538 -0.00203 -0.00531 -0.00870 142 4XX -0.00217 -0.00147 -0.00221 0.00008 -0.00420 143 4YY -0.00183 0.00285 -0.00284 -0.00181 0.00076 144 4ZZ 0.00489 -0.00240 0.00379 0.00264 0.00320 145 4XY 0.00848 -0.00539 0.00422 0.00239 0.00290 146 4XZ 0.00016 0.00171 0.00202 -0.00104 0.00130 147 4YZ -0.00440 0.00159 -0.00217 -0.00114 -0.00215 148 16 H 1S 0.00000 0.27016 0.11442 0.01407 0.00000 149 2S 0.00000 0.23460 0.03760 0.01489 0.00000 150 17 H 1S -0.02639 -0.01199 0.02600 0.01228 -0.02375 151 2S -0.02996 -0.02585 0.02600 0.01714 -0.02554 152 18 H 1S 0.02639 -0.01199 0.02600 0.01228 0.02375 153 2S 0.02996 -0.02585 0.02600 0.01714 0.02554 154 19 H 1S 0.00000 -0.08192 0.10271 -0.09791 0.00000 155 2S 0.00000 -0.08791 0.03291 -0.07332 0.00000 156 20 H 1S -0.00404 -0.00936 -0.00891 0.00375 0.00181 157 2S -0.00620 0.00004 -0.00791 0.00288 0.00548 158 21 H 1S 0.00404 -0.00936 -0.00891 0.00375 -0.00181 159 2S 0.00620 0.00004 -0.00791 0.00288 -0.00548 160 22 O 1S 0.02922 0.01440 0.02845 0.00403 0.00279 161 2S -0.06920 -0.03428 -0.07198 -0.00867 -0.00236 162 2PX 0.12564 0.05259 -0.02767 -0.00617 0.04843 163 2PY -0.22010 -0.13669 0.09673 0.05417 -0.01087 164 2PZ -0.13607 -0.04642 0.03549 0.03982 -0.07185 165 3S -0.03652 -0.02559 -0.13641 -0.01805 0.00581 166 3PX 0.04772 0.01391 -0.00386 -0.00242 0.01925 167 3PY -0.13281 -0.08210 0.05701 0.03101 -0.00156 168 3PZ -0.06867 -0.04167 0.01010 0.02013 -0.04221 169 4XX 0.00287 0.00020 0.00038 -0.00348 0.00090 170 4YY -0.00936 -0.01013 0.00981 0.00390 -0.00041 171 4ZZ 0.00022 0.00801 0.00231 0.00081 -0.00111 172 4XY 0.00152 0.00329 -0.00418 0.00190 0.00179 173 4XZ 0.00103 -0.00250 -0.00071 0.00161 -0.00025 174 4YZ -0.00607 0.00242 0.00533 0.00271 -0.00272 175 23 O 1S -0.02922 0.01440 0.02845 0.00403 -0.00279 176 2S 0.06920 -0.03428 -0.07198 -0.00867 0.00236 177 2PX -0.12564 0.05259 -0.02767 -0.00617 -0.04843 178 2PY -0.22010 0.13669 -0.09673 -0.05417 -0.01087 179 2PZ 0.13607 -0.04642 0.03549 0.03982 0.07185 180 3S 0.03652 -0.02559 -0.13641 -0.01805 -0.00581 181 3PX -0.04772 0.01391 -0.00386 -0.00242 -0.01925 182 3PY -0.13281 0.08210 -0.05701 -0.03101 -0.00156 183 3PZ 0.06867 -0.04167 0.01010 0.02013 0.04221 184 4XX -0.00287 0.00020 0.00038 -0.00348 -0.00090 185 4YY 0.00936 -0.01013 0.00981 0.00390 0.00041 186 4ZZ -0.00022 0.00801 0.00231 0.00081 0.00111 187 4XY 0.00152 -0.00329 0.00418 -0.00190 0.00179 188 4XZ -0.00103 -0.00250 -0.00071 0.00161 0.00025 189 4YZ -0.00607 -0.00242 -0.00533 -0.00271 -0.00272 111 112 113 114 115 111 3PZ 0.05832 112 4XX -0.00037 0.00328 113 4YY -0.00375 -0.00122 0.00365 114 4ZZ 0.00348 -0.00162 -0.00162 0.00373 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00264 116 4XZ 0.00333 0.00045 -0.00044 -0.00019 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00092 118 14 C 1S -0.00498 -0.00197 0.00179 -0.00058 0.00084 119 2S 0.00886 0.00431 -0.00404 0.00116 -0.00159 120 2PX -0.02023 -0.00992 0.01062 -0.00319 0.00407 121 2PY 0.01804 -0.00069 0.00487 -0.00150 -0.00165 122 2PZ -0.00171 0.00605 -0.00510 0.00138 -0.00178 123 3S 0.01291 0.00423 -0.00352 -0.00024 -0.00173 124 3PX -0.00179 -0.00116 0.00586 -0.00533 -0.00294 125 3PY 0.00829 0.00007 0.00241 -0.00123 -0.00302 126 3PZ 0.00004 0.00421 -0.00246 -0.00124 0.00037 127 4XX -0.00242 -0.00029 -0.00054 0.00103 -0.00005 128 4YY 0.00132 -0.00009 0.00027 -0.00007 0.00042 129 4ZZ 0.00090 0.00016 0.00054 -0.00096 -0.00044 130 4XY 0.00186 -0.00001 0.00003 0.00019 0.00022 131 4XZ -0.00210 -0.00091 0.00003 0.00076 0.00083 132 4YZ -0.00106 -0.00016 -0.00009 0.00016 -0.00004 133 15 C 1S -0.00498 -0.00197 0.00179 -0.00058 -0.00084 134 2S 0.00886 0.00431 -0.00404 0.00116 0.00159 135 2PX -0.02023 -0.00992 0.01062 -0.00319 -0.00407 136 2PY -0.01804 0.00069 -0.00487 0.00150 -0.00165 137 2PZ -0.00171 0.00605 -0.00510 0.00138 0.00178 138 3S 0.01291 0.00423 -0.00352 -0.00024 0.00173 139 3PX -0.00179 -0.00116 0.00586 -0.00533 0.00294 140 3PY -0.00829 -0.00007 -0.00241 0.00123 -0.00302 141 3PZ 0.00004 0.00421 -0.00246 -0.00124 -0.00037 142 4XX -0.00242 -0.00029 -0.00054 0.00103 0.00005 143 4YY 0.00132 -0.00009 0.00027 -0.00007 -0.00042 144 4ZZ 0.00090 0.00016 0.00054 -0.00096 0.00044 145 4XY -0.00186 0.00001 -0.00003 -0.00019 0.00022 146 4XZ -0.00210 -0.00091 0.00003 0.00076 -0.00083 147 4YZ 0.00106 0.00016 0.00009 -0.00016 -0.00004 148 16 H 1S 0.07954 -0.01144 -0.01335 0.02156 0.00000 149 2S 0.04586 -0.01640 -0.01079 0.02665 0.00000 150 17 H 1S 0.00099 -0.00040 0.00121 -0.00252 -0.00084 151 2S 0.00146 0.00122 0.00232 -0.00530 -0.00151 152 18 H 1S 0.00099 -0.00040 0.00121 -0.00252 0.00084 153 2S 0.00146 0.00122 0.00232 -0.00530 0.00150 154 19 H 1S -0.00713 0.01981 -0.01192 -0.01130 0.00000 155 2S -0.00371 0.02032 -0.00680 -0.01478 0.00000 156 20 H 1S -0.01051 0.00043 0.00007 -0.00024 0.00019 157 2S -0.00198 0.00057 0.00095 -0.00137 0.00145 158 21 H 1S -0.01051 0.00043 0.00007 -0.00024 -0.00019 159 2S -0.00198 0.00057 0.00095 -0.00137 -0.00145 160 22 O 1S -0.00201 0.00273 -0.00629 0.00218 0.00411 161 2S 0.00448 -0.00594 0.01485 -0.00420 -0.00962 162 2PX 0.04818 0.02189 -0.01474 -0.00504 -0.00610 163 2PY -0.04758 0.00160 -0.00438 -0.00036 -0.02046 164 2PZ 0.04319 0.00869 0.01703 -0.02861 -0.01822 165 3S 0.01394 -0.00887 0.02371 -0.00805 -0.00741 166 3PX 0.02760 0.01433 -0.00801 -0.00571 -0.00689 167 3PY -0.02849 0.00196 -0.00375 -0.00001 -0.01280 168 3PZ 0.02800 0.00805 0.01126 -0.02074 -0.01158 169 4XX 0.00084 0.00105 -0.00068 -0.00034 -0.00006 170 4YY -0.00374 -0.00001 -0.00038 0.00008 -0.00072 171 4ZZ 0.00170 -0.00048 -0.00031 0.00065 0.00021 172 4XY 0.00215 0.00070 -0.00053 0.00004 -0.00056 173 4XZ -0.00051 0.00013 0.00029 -0.00047 0.00001 174 4YZ 0.00320 0.00005 0.00058 -0.00085 -0.00077 175 23 O 1S -0.00201 0.00273 -0.00629 0.00218 -0.00411 176 2S 0.00448 -0.00594 0.01485 -0.00420 0.00962 177 2PX 0.04818 0.02189 -0.01474 -0.00504 0.00610 178 2PY 0.04758 -0.00160 0.00438 0.00036 -0.02046 179 2PZ 0.04319 0.00869 0.01703 -0.02861 0.01822 180 3S 0.01394 -0.00887 0.02371 -0.00805 0.00741 181 3PX 0.02760 0.01433 -0.00801 -0.00571 0.00689 182 3PY 0.02849 -0.00196 0.00375 0.00001 -0.01280 183 3PZ 0.02800 0.00805 0.01126 -0.02074 0.01158 184 4XX 0.00084 0.00105 -0.00068 -0.00034 0.00006 185 4YY -0.00374 -0.00001 -0.00038 0.00008 0.00072 186 4ZZ 0.00170 -0.00048 -0.00031 0.00065 -0.00021 187 4XY -0.00215 -0.00070 0.00053 -0.00004 -0.00056 188 4XZ -0.00051 0.00013 0.00029 -0.00047 -0.00001 189 4YZ -0.00320 -0.00005 -0.00058 0.00085 -0.00077 116 117 118 119 120 116 4XZ 0.00101 117 4YZ 0.00000 0.00290 118 14 C 1S -0.00016 0.00003 2.05238 119 2S -0.00001 0.00011 -0.05880 0.32843 120 2PX 0.00331 0.00027 -0.01342 0.02699 0.33726 121 2PY -0.00041 0.00279 -0.00315 0.00491 -0.03124 122 2PZ -0.00146 0.00054 0.00984 -0.01367 0.04067 123 3S 0.00224 -0.00074 -0.19344 0.28560 0.06029 124 3PX 0.00109 0.00004 -0.01799 0.03483 0.10396 125 3PY -0.00027 0.00268 -0.01355 0.01288 -0.02813 126 3PZ -0.00018 -0.00121 -0.00347 -0.01042 0.02463 127 4XX -0.00062 0.00098 -0.01362 -0.00741 -0.01031 128 4YY 0.00023 -0.00035 -0.01456 -0.00627 0.00260 129 4ZZ 0.00025 -0.00043 -0.01654 -0.00116 0.00180 130 4XY 0.00033 -0.00045 0.00058 -0.00106 -0.00933 131 4XZ 0.00024 0.00031 -0.00013 -0.00004 0.01842 132 4YZ -0.00017 0.00023 -0.00209 0.00429 0.00060 133 15 C 1S -0.00016 -0.00003 0.01044 -0.02186 -0.00080 134 2S -0.00001 -0.00011 -0.02186 0.03289 -0.00075 135 2PX 0.00331 -0.00027 -0.00080 -0.00075 0.02752 136 2PY 0.00041 0.00279 0.06241 -0.12879 0.00008 137 2PZ -0.00146 -0.00054 -0.00416 0.00564 -0.00679 138 3S 0.00224 0.00074 0.01430 0.01442 0.00367 139 3PX 0.00109 -0.00004 0.00459 -0.01168 0.01445 140 3PY 0.00027 0.00268 0.00446 -0.02680 0.00290 141 3PZ -0.00018 0.00121 -0.00173 0.01305 -0.00568 142 4XX -0.00062 -0.00098 0.00286 -0.00675 -0.00020 143 4YY 0.00023 0.00035 -0.00751 0.01372 -0.00025 144 4ZZ 0.00025 0.00043 0.00234 -0.00572 0.00016 145 4XY -0.00033 -0.00045 0.00033 -0.00107 -0.00740 146 4XZ 0.00024 -0.00031 -0.00033 0.00077 -0.00001 147 4YZ 0.00017 0.00023 -0.00065 0.00081 -0.00226 148 16 H 1S 0.00272 0.00000 -0.00119 0.00285 -0.00760 149 2S 0.00008 0.00000 -0.00056 0.00179 -0.00221 150 17 H 1S 0.00092 -0.00186 -0.05851 0.11574 -0.00437 151 2S 0.00060 -0.00270 -0.01276 0.02892 -0.02116 152 18 H 1S 0.00092 0.00186 0.01005 -0.02228 0.00849 153 2S 0.00060 0.00270 0.01225 -0.02251 0.00741 154 19 H 1S 0.00770 0.00000 -0.00612 0.01421 -0.02788 155 2S 0.00637 0.00000 -0.00599 0.01426 -0.04131 156 20 H 1S 0.00042 0.00002 -0.00174 0.00375 0.00616 157 2S 0.00098 0.00303 -0.00603 0.01279 0.01317 158 21 H 1S 0.00042 -0.00002 0.00428 -0.00924 -0.01013 159 2S 0.00098 -0.00303 0.00442 -0.01125 -0.01085 160 22 O 1S 0.00157 -0.00482 0.00373 -0.00592 0.03098 161 2S -0.00387 0.01149 -0.00731 0.00829 -0.07072 162 2PX 0.00062 -0.01726 -0.05751 0.11582 -0.26694 163 2PY -0.01207 0.02129 -0.02220 0.04227 -0.09407 164 2PZ 0.00478 -0.01353 0.02146 -0.04810 0.11995 165 3S -0.00166 0.01040 0.02129 -0.02777 -0.05844 166 3PX 0.00052 -0.01079 -0.02509 0.05619 -0.15656 167 3PY -0.00732 0.01381 -0.01653 0.03284 -0.07330 168 3PZ 0.00364 -0.01132 0.00812 -0.02055 0.05223 169 4XX 0.00039 -0.00035 -0.00579 0.00928 -0.00140 170 4YY -0.00090 0.00098 -0.00081 -0.00013 -0.00381 171 4ZZ 0.00026 -0.00029 0.00001 -0.00176 0.00227 172 4XY -0.00029 -0.00034 -0.00430 0.00814 -0.01290 173 4XZ 0.00001 -0.00044 0.00352 -0.00560 0.00420 174 4YZ 0.00018 -0.00037 0.00152 -0.00298 0.00544 175 23 O 1S 0.00157 0.00482 -0.00109 0.00490 -0.00673 176 2S -0.00387 -0.01149 0.00446 -0.01209 0.01836 177 2PX 0.00062 0.01726 0.00594 -0.01462 -0.01305 178 2PY 0.01207 0.02129 -0.02072 0.04596 -0.02908 179 2PZ 0.00478 0.01353 -0.00188 0.00380 0.00477 180 3S -0.00166 -0.01040 -0.00358 -0.01124 0.03150 181 3PX 0.00052 0.01079 0.00420 -0.01287 -0.00876 182 3PY 0.00732 0.01381 -0.01475 0.03573 -0.01941 183 3PZ 0.00364 0.01132 -0.00219 0.00383 0.00489 184 4XX 0.00039 0.00035 0.00009 0.00025 -0.00068 185 4YY -0.00090 -0.00098 0.00135 -0.00162 0.00108 186 4ZZ 0.00026 0.00029 0.00042 0.00019 0.00083 187 4XY 0.00029 -0.00034 0.00056 -0.00100 0.00125 188 4XZ 0.00001 0.00044 -0.00009 0.00010 0.00046 189 4YZ -0.00018 -0.00037 -0.00049 0.00128 -0.00149 121 122 123 124 125 121 2PY 0.40983 122 2PZ 0.02465 0.41113 123 3S 0.03596 -0.02064 0.33644 124 3PX -0.01625 0.01505 0.04180 0.05439 125 3PY 0.16585 0.00736 0.03837 -0.00724 0.08236 126 3PZ 0.00926 0.15444 0.00508 0.00824 0.00222 127 4XX -0.00903 0.01752 -0.01155 -0.00480 -0.00249 128 4YY 0.01858 -0.00145 -0.00364 -0.00080 0.00501 129 4ZZ -0.01230 -0.01764 0.00298 0.00271 -0.00380 130 4XY -0.00079 0.00047 -0.00351 -0.00293 -0.00074 131 4XZ 0.00061 -0.00038 0.00313 0.00182 -0.00067 132 4YZ -0.00181 -0.01358 0.00597 0.00007 -0.00035 133 15 C 1S -0.06241 -0.00416 0.01430 0.00459 -0.00446 134 2S 0.12879 0.00564 0.01442 -0.01168 0.02680 135 2PX -0.00008 -0.00679 0.00367 0.01445 -0.00290 136 2PY -0.33914 0.00694 -0.13496 -0.00570 -0.13630 137 2PZ -0.00694 0.00736 0.02995 -0.00688 -0.01219 138 3S 0.13496 0.02995 -0.03812 -0.00894 0.01132 139 3PX 0.00570 -0.00688 -0.00894 0.00511 -0.00027 140 3PY -0.13630 0.01219 -0.01132 0.00027 -0.04414 141 3PZ -0.00676 0.01709 0.01336 0.00164 -0.00717 142 4XX -0.01294 -0.00146 -0.00639 -0.00113 -0.00590 143 4YY 0.01284 0.00000 0.01569 0.00135 0.00732 144 4ZZ -0.00877 -0.00105 -0.00830 0.00040 -0.00392 145 4XY 0.00121 -0.00198 -0.00291 -0.00266 -0.00009 146 4XZ 0.00122 0.00033 -0.00035 -0.00007 0.00007 147 4YZ -0.00044 -0.01121 0.00347 -0.00039 0.00087 148 16 H 1S -0.00309 0.00229 0.00495 -0.02033 -0.00616 149 2S 0.00425 0.01221 -0.00232 -0.03002 -0.00353 150 17 H 1S -0.10810 -0.25303 0.11081 0.01348 -0.03587 151 2S -0.09426 -0.21715 0.03414 0.00623 -0.03080 152 18 H 1S -0.03211 0.01938 -0.05142 0.00125 -0.01887 153 2S -0.05655 0.03288 -0.05069 0.00783 -0.02234 154 19 H 1S -0.00570 0.01478 0.02398 -0.00371 -0.00304 155 2S 0.00392 0.01468 0.02167 0.00035 0.00431 156 20 H 1S -0.00397 0.00451 0.02356 0.00890 -0.00535 157 2S -0.00026 0.01177 0.04135 0.00862 -0.00207 158 21 H 1S 0.00512 -0.01594 -0.02613 -0.00812 0.00540 159 2S 0.00659 -0.03030 -0.02699 -0.00169 0.00164 160 22 O 1S 0.00579 -0.01779 0.04090 -0.00224 0.00715 161 2S -0.02105 0.04079 -0.10188 0.00932 -0.01620 162 2PX -0.09661 0.13531 0.08253 -0.03529 -0.01875 163 2PY -0.00890 0.04002 0.07118 -0.00686 0.04458 164 2PZ 0.03156 -0.04770 0.00476 0.12145 0.01474 165 3S 0.02857 0.04285 -0.16138 0.01972 -0.00314 166 3PX -0.05823 0.06442 0.03680 -0.01046 -0.00993 167 3PY -0.01959 0.03484 0.04946 -0.00781 0.02483 168 3PZ 0.01856 -0.04080 0.01280 0.07468 0.00978 169 4XX -0.00754 0.00679 0.00853 0.00091 -0.00283 170 4YY 0.00024 0.00152 0.00239 -0.00130 0.00201 171 4ZZ -0.00341 -0.00895 0.00084 -0.00077 -0.00156 172 4XY 0.00509 0.00709 0.00750 -0.00182 0.00375 173 4XZ 0.00181 0.00533 -0.00306 0.00156 0.00058 174 4YZ -0.00332 -0.00092 -0.00134 0.00505 -0.00132 175 23 O 1S -0.00008 0.00555 -0.02015 -0.00338 -0.00811 176 2S -0.01144 -0.01026 0.04191 0.00595 0.01233 177 2PX -0.04711 -0.00161 -0.02137 -0.01149 -0.02824 178 2PY 0.07001 0.01296 0.11770 0.01706 0.08227 179 2PZ 0.03141 -0.00904 0.01158 0.01063 0.01988 180 3S 0.03253 -0.04354 0.07245 0.02059 0.04694 181 3PX -0.03326 -0.00528 -0.01635 -0.00941 -0.01799 182 3PY 0.05647 0.01162 0.08205 0.01052 0.05840 183 3PZ 0.02559 -0.00852 0.00914 0.00859 0.01588 184 4XX -0.00329 0.00118 0.00036 -0.00044 -0.00204 185 4YY -0.00366 0.00068 -0.00604 -0.00073 -0.00421 186 4ZZ -0.00329 0.00167 -0.00124 -0.00014 -0.00144 187 4XY -0.00619 -0.00047 0.00039 0.00123 -0.00119 188 4XZ -0.00047 -0.00092 0.00026 0.00069 0.00001 189 4YZ 0.00354 0.00026 0.00085 -0.00079 0.00136 126 127 128 129 130 126 3PZ 0.06708 127 4XX 0.00392 0.00336 128 4YY 0.00024 -0.00092 0.00183 129 4ZZ -0.00499 -0.00137 -0.00037 0.00221 130 4XY -0.00063 0.00042 -0.00002 -0.00020 0.00129 131 4XZ 0.00024 -0.00031 0.00032 -0.00026 -0.00052 132 4YZ -0.00459 -0.00052 -0.00026 0.00055 -0.00020 133 15 C 1S -0.00173 0.00286 -0.00751 0.00234 -0.00033 134 2S 0.01305 -0.00675 0.01372 -0.00572 0.00107 135 2PX -0.00568 -0.00020 -0.00025 0.00016 0.00740 136 2PY 0.00676 0.01294 -0.01284 0.00877 0.00121 137 2PZ 0.01709 -0.00146 0.00000 -0.00105 0.00198 138 3S 0.01336 -0.00639 0.01569 -0.00830 0.00291 139 3PX 0.00164 -0.00113 0.00135 0.00040 0.00266 140 3PY 0.00717 0.00590 -0.00732 0.00392 -0.00009 141 3PZ 0.01076 0.00007 -0.00087 -0.00077 0.00068 142 4XX 0.00007 0.00041 -0.00040 0.00027 -0.00013 143 4YY -0.00087 -0.00040 0.00004 -0.00030 0.00001 144 4ZZ -0.00077 0.00027 -0.00030 0.00048 0.00001 145 4XY -0.00068 0.00013 -0.00001 -0.00001 0.00022 146 4XZ -0.00120 0.00009 0.00001 -0.00019 0.00049 147 4YZ -0.00394 -0.00050 -0.00006 0.00052 0.00005 148 16 H 1S -0.00642 0.00244 0.00013 -0.00287 0.00122 149 2S -0.00951 0.00635 0.00052 -0.00682 0.00213 150 17 H 1S -0.09139 -0.01300 -0.00564 0.01572 -0.00100 151 2S -0.07240 -0.01183 -0.00417 0.01608 -0.00042 152 18 H 1S 0.00386 0.00232 0.00144 0.00008 -0.00067 153 2S 0.00787 0.00410 -0.00243 0.00107 -0.00133 154 19 H 1S 0.01473 -0.00281 0.00036 0.00078 0.00054 155 2S 0.01615 -0.00396 0.00067 0.00208 0.00108 156 20 H 1S 0.00659 -0.00014 -0.00034 0.00075 -0.00023 157 2S 0.01109 0.00026 -0.00055 0.00014 -0.00052 158 21 H 1S -0.01467 0.00060 -0.00026 0.00002 0.00039 159 2S -0.01867 -0.00179 0.00102 0.00134 0.00136 160 22 O 1S 0.00927 -0.00578 0.00129 0.00202 -0.00461 161 2S -0.02144 0.01419 -0.00292 -0.00408 0.01039 162 2PX 0.05831 0.00477 -0.00995 0.00281 0.01008 163 2PY 0.01318 0.01417 -0.01445 0.00006 -0.01494 164 2PZ 0.01271 -0.03038 0.00548 0.02386 -0.00628 165 3S -0.03167 0.01454 0.00138 -0.00700 0.01561 166 3PX 0.02934 0.00082 -0.00610 0.00410 0.00501 167 3PY 0.01084 0.01068 -0.01027 -0.00057 -0.00884 168 3PZ 0.00598 -0.02111 0.00364 0.01669 -0.00261 169 4XX 0.00310 -0.00006 -0.00040 0.00012 0.00026 170 4YY 0.00108 0.00075 -0.00067 -0.00004 -0.00110 171 4ZZ -0.00275 -0.00058 0.00009 0.00052 -0.00001 172 4XY 0.00281 0.00021 -0.00027 -0.00021 0.00015 173 4XZ 0.00306 -0.00034 0.00022 0.00011 -0.00023 174 4YZ 0.00065 -0.00091 -0.00004 0.00101 -0.00023 175 23 O 1S -0.00135 0.00008 -0.00084 -0.00046 -0.00009 176 2S 0.00473 -0.00010 0.00115 0.00109 0.00022 177 2PX 0.02002 -0.00061 0.00151 0.00144 -0.00661 178 2PY -0.00970 0.00229 -0.00261 -0.00073 0.00335 179 2PZ 0.00614 -0.00058 -0.00143 0.00197 0.00187 180 3S -0.00838 -0.00343 0.00234 0.00317 0.00182 181 3PX 0.01202 0.00019 0.00024 0.00102 -0.00402 182 3PY -0.00596 0.00178 -0.00179 -0.00110 0.00182 183 3PZ 0.00358 -0.00086 -0.00039 0.00151 0.00049 184 4XX 0.00131 -0.00012 0.00016 0.00003 0.00013 185 4YY 0.00076 0.00007 -0.00009 0.00000 -0.00046 186 4ZZ -0.00032 0.00031 -0.00019 -0.00009 0.00012 187 4XY -0.00117 0.00030 -0.00051 0.00024 0.00031 188 4XZ -0.00027 -0.00002 -0.00022 0.00015 -0.00003 189 4YZ -0.00037 -0.00006 0.00024 -0.00025 -0.00008 131 132 133 134 135 131 4XZ 0.00187 132 4YZ 0.00018 0.00104 133 15 C 1S -0.00033 0.00065 2.05238 134 2S 0.00077 -0.00081 -0.05880 0.32843 135 2PX -0.00001 0.00226 -0.01342 0.02699 0.33726 136 2PY -0.00122 -0.00044 0.00315 -0.00491 0.03124 137 2PZ 0.00033 0.01121 0.00984 -0.01367 0.04067 138 3S -0.00035 -0.00346 -0.19344 0.28560 0.06029 139 3PX -0.00007 0.00039 -0.01799 0.03483 0.10396 140 3PY -0.00007 0.00087 0.01355 -0.01288 0.02813 141 3PZ -0.00120 0.00394 -0.00347 -0.01042 0.02463 142 4XX 0.00009 0.00050 -0.01362 -0.00741 -0.01031 143 4YY 0.00001 0.00006 -0.01456 -0.00627 0.00260 144 4ZZ -0.00019 -0.00052 -0.01654 -0.00116 0.00180 145 4XY -0.00049 0.00005 -0.00058 0.00106 0.00933 146 4XZ 0.00008 0.00004 -0.00013 -0.00004 0.01842 147 4YZ -0.00004 0.00068 0.00209 -0.00429 -0.00060 148 16 H 1S 0.00299 0.00058 -0.00119 0.00285 -0.00760 149 2S 0.00595 0.00077 -0.00056 0.00179 -0.00221 150 17 H 1S -0.00093 0.01062 0.01005 -0.02228 0.00849 151 2S -0.00262 0.00863 0.01225 -0.02251 0.00741 152 18 H 1S -0.00049 -0.00763 -0.05851 0.11574 -0.00437 153 2S -0.00147 -0.00695 -0.01276 0.02892 -0.02116 154 19 H 1S -0.00161 -0.00105 -0.00612 0.01421 -0.02788 155 2S -0.00432 -0.00172 -0.00599 0.01426 -0.04132 156 20 H 1S 0.00079 -0.00046 0.00428 -0.00924 -0.01013 157 2S 0.00171 -0.00083 0.00442 -0.01125 -0.01085 158 21 H 1S -0.00088 0.00073 -0.00174 0.00375 0.00616 159 2S -0.00282 0.00084 -0.00603 0.01279 0.01317 160 22 O 1S 0.00427 0.00215 -0.00109 0.00490 -0.00673 161 2S -0.00958 -0.00477 0.00446 -0.01209 0.01836 162 2PX -0.02524 -0.00649 0.00594 -0.01462 -0.01305 163 2PY -0.00694 0.00728 0.02072 -0.04596 0.02908 164 2PZ -0.01220 -0.00159 -0.00188 0.00380 0.00477 165 3S -0.01054 -0.00873 -0.00358 -0.01124 0.03150 166 3PX -0.01689 -0.00349 0.00420 -0.01287 -0.00876 167 3PY -0.00516 0.00419 0.01475 -0.03573 0.01941 168 3PZ -0.01010 -0.00137 -0.00219 0.00383 0.00489 169 4XX -0.00029 -0.00022 0.00009 0.00025 -0.00068 170 4YY -0.00014 0.00054 0.00135 -0.00162 0.00108 171 4ZZ 0.00042 0.00035 0.00042 0.00019 0.00083 172 4XY -0.00112 -0.00015 -0.00056 0.00100 -0.00125 173 4XZ 0.00003 -0.00025 -0.00009 0.00010 0.00046 174 4YZ -0.00048 -0.00004 0.00049 -0.00128 0.00149 175 23 O 1S -0.00015 -0.00020 0.00373 -0.00592 0.03098 176 2S 0.00051 0.00037 -0.00731 0.00829 -0.07072 177 2PX 0.00027 0.00322 -0.05751 0.11582 -0.26694 178 2PY -0.00098 -0.00140 0.02220 -0.04227 0.09407 179 2PZ -0.00268 -0.00172 0.02146 -0.04810 0.11995 180 3S 0.00073 0.00041 0.02129 -0.02777 -0.05844 181 3PX 0.00048 0.00164 -0.02509 0.05619 -0.15656 182 3PY -0.00057 -0.00092 0.01653 -0.03284 0.07330 183 3PZ -0.00164 -0.00148 0.00812 -0.02055 0.05223 184 4XX -0.00002 0.00009 -0.00579 0.00928 -0.00140 185 4YY -0.00005 0.00017 -0.00081 -0.00013 -0.00381 186 4ZZ 0.00015 -0.00028 0.00001 -0.00176 0.00227 187 4XY -0.00001 -0.00014 0.00430 -0.00814 0.01290 188 4XZ -0.00005 0.00022 0.00352 -0.00560 0.00420 189 4YZ 0.00010 0.00002 -0.00152 0.00298 -0.00544 136 137 138 139 140 136 2PY 0.40983 137 2PZ -0.02465 0.41113 138 3S -0.03596 -0.02064 0.33644 139 3PX 0.01625 0.01505 0.04180 0.05439 140 3PY 0.16585 -0.00736 -0.03837 0.00724 0.08236 141 3PZ -0.00926 0.15444 0.00508 0.00824 -0.00222 142 4XX 0.00903 0.01752 -0.01155 -0.00480 0.00249 143 4YY -0.01858 -0.00145 -0.00364 -0.00080 -0.00501 144 4ZZ 0.01230 -0.01764 0.00298 0.00271 0.00380 145 4XY -0.00079 -0.00047 0.00351 0.00293 -0.00074 146 4XZ -0.00061 -0.00038 0.00313 0.00182 0.00067 147 4YZ -0.00181 0.01358 -0.00597 -0.00007 -0.00035 148 16 H 1S 0.00309 0.00229 0.00495 -0.02033 0.00616 149 2S -0.00425 0.01221 -0.00232 -0.03002 0.00353 150 17 H 1S 0.03211 0.01938 -0.05142 0.00125 0.01887 151 2S 0.05655 0.03288 -0.05069 0.00783 0.02234 152 18 H 1S 0.10810 -0.25303 0.11081 0.01348 0.03587 153 2S 0.09426 -0.21715 0.03414 0.00623 0.03080 154 19 H 1S 0.00570 0.01478 0.02398 -0.00371 0.00304 155 2S -0.00392 0.01468 0.02167 0.00035 -0.00431 156 20 H 1S -0.00512 -0.01594 -0.02613 -0.00812 -0.00540 157 2S -0.00659 -0.03030 -0.02699 -0.00169 -0.00164 158 21 H 1S 0.00397 0.00451 0.02356 0.00890 0.00535 159 2S 0.00026 0.01177 0.04135 0.00862 0.00207 160 22 O 1S 0.00008 0.00555 -0.02015 -0.00338 0.00811 161 2S 0.01144 -0.01026 0.04191 0.00595 -0.01233 162 2PX 0.04711 -0.00161 -0.02137 -0.01149 0.02824 163 2PY 0.07001 -0.01296 -0.11770 -0.01706 0.08227 164 2PZ -0.03141 -0.00904 0.01158 0.01063 -0.01988 165 3S -0.03253 -0.04354 0.07245 0.02059 -0.04694 166 3PX 0.03326 -0.00528 -0.01635 -0.00941 0.01799 167 3PY 0.05647 -0.01162 -0.08205 -0.01052 0.05840 168 3PZ -0.02559 -0.00852 0.00914 0.00859 -0.01588 169 4XX 0.00329 0.00118 0.00036 -0.00044 0.00204 170 4YY 0.00366 0.00068 -0.00604 -0.00073 0.00421 171 4ZZ 0.00329 0.00167 -0.00124 -0.00014 0.00144 172 4XY -0.00619 0.00047 -0.00039 -0.00123 -0.00119 173 4XZ 0.00047 -0.00092 0.00026 0.00069 -0.00001 174 4YZ 0.00354 -0.00026 -0.00085 0.00079 0.00136 175 23 O 1S -0.00579 -0.01779 0.04090 -0.00224 -0.00715 176 2S 0.02105 0.04079 -0.10188 0.00932 0.01620 177 2PX 0.09661 0.13531 0.08253 -0.03529 0.01875 178 2PY -0.00890 -0.04002 -0.07118 0.00686 0.04458 179 2PZ -0.03156 -0.04770 0.00476 0.12145 -0.01474 180 3S -0.02857 0.04285 -0.16138 0.01972 0.00314 181 3PX 0.05823 0.06442 0.03680 -0.01046 0.00993 182 3PY -0.01959 -0.03484 -0.04946 0.00781 0.02483 183 3PZ -0.01856 -0.04080 0.01280 0.07468 -0.00978 184 4XX 0.00754 0.00679 0.00853 0.00091 0.00283 185 4YY -0.00024 0.00152 0.00239 -0.00130 -0.00201 186 4ZZ 0.00341 -0.00895 0.00084 -0.00077 0.00156 187 4XY 0.00509 -0.00709 -0.00750 0.00182 0.00375 188 4XZ -0.00181 0.00533 -0.00306 0.00156 -0.00058 189 4YZ -0.00332 0.00092 0.00134 -0.00505 -0.00132 141 142 143 144 145 141 3PZ 0.06708 142 4XX 0.00392 0.00336 143 4YY 0.00024 -0.00092 0.00183 144 4ZZ -0.00499 -0.00137 -0.00037 0.00221 145 4XY 0.00063 -0.00042 0.00002 0.00020 0.00129 146 4XZ 0.00024 -0.00031 0.00032 -0.00026 0.00052 147 4YZ 0.00459 0.00052 0.00026 -0.00055 -0.00020 148 16 H 1S -0.00642 0.00244 0.00013 -0.00287 -0.00122 149 2S -0.00951 0.00635 0.00052 -0.00682 -0.00213 150 17 H 1S 0.00386 0.00232 0.00144 0.00008 0.00067 151 2S 0.00787 0.00410 -0.00243 0.00107 0.00133 152 18 H 1S -0.09139 -0.01300 -0.00564 0.01572 0.00100 153 2S -0.07240 -0.01183 -0.00417 0.01608 0.00042 154 19 H 1S 0.01473 -0.00281 0.00036 0.00078 -0.00054 155 2S 0.01615 -0.00396 0.00067 0.00208 -0.00108 156 20 H 1S -0.01467 0.00060 -0.00026 0.00002 -0.00039 157 2S -0.01867 -0.00179 0.00102 0.00134 -0.00136 158 21 H 1S 0.00659 -0.00014 -0.00034 0.00075 0.00023 159 2S 0.01109 0.00026 -0.00055 0.00014 0.00052 160 22 O 1S -0.00135 0.00008 -0.00084 -0.00046 0.00009 161 2S 0.00473 -0.00010 0.00115 0.00109 -0.00022 162 2PX 0.02002 -0.00061 0.00151 0.00144 0.00661 163 2PY 0.00970 -0.00229 0.00261 0.00073 0.00335 164 2PZ 0.00614 -0.00058 -0.00143 0.00197 -0.00187 165 3S -0.00838 -0.00343 0.00234 0.00317 -0.00182 166 3PX 0.01202 0.00019 0.00024 0.00102 0.00402 167 3PY 0.00596 -0.00178 0.00179 0.00110 0.00182 168 3PZ 0.00358 -0.00086 -0.00039 0.00151 -0.00049 169 4XX 0.00131 -0.00012 0.00016 0.00003 -0.00013 170 4YY 0.00076 0.00007 -0.00009 0.00000 0.00046 171 4ZZ -0.00032 0.00031 -0.00019 -0.00009 -0.00012 172 4XY 0.00117 -0.00030 0.00051 -0.00024 0.00031 173 4XZ -0.00027 -0.00002 -0.00022 0.00015 0.00003 174 4YZ 0.00037 0.00006 -0.00024 0.00025 -0.00008 175 23 O 1S 0.00927 -0.00578 0.00129 0.00202 0.00461 176 2S -0.02144 0.01419 -0.00292 -0.00408 -0.01039 177 2PX 0.05831 0.00477 -0.00995 0.00281 -0.01008 178 2PY -0.01318 -0.01417 0.01445 -0.00006 -0.01494 179 2PZ 0.01271 -0.03038 0.00548 0.02386 0.00628 180 3S -0.03167 0.01454 0.00138 -0.00700 -0.01561 181 3PX 0.02934 0.00082 -0.00610 0.00410 -0.00501 182 3PY -0.01084 -0.01068 0.01027 0.00057 -0.00884 183 3PZ 0.00598 -0.02111 0.00364 0.01669 0.00261 184 4XX 0.00310 -0.00006 -0.00040 0.00012 -0.00026 185 4YY 0.00108 0.00075 -0.00067 -0.00004 0.00110 186 4ZZ -0.00275 -0.00058 0.00009 0.00052 0.00001 187 4XY -0.00281 -0.00021 0.00027 0.00021 0.00015 188 4XZ 0.00306 -0.00034 0.00022 0.00011 0.00023 189 4YZ -0.00065 0.00091 0.00004 -0.00101 -0.00023 146 147 148 149 150 146 4XZ 0.00187 147 4YZ -0.00018 0.00104 148 16 H 1S 0.00299 -0.00058 0.22505 149 2S 0.00595 -0.00077 0.19502 0.21948 150 17 H 1S -0.00049 0.00763 -0.00899 -0.02502 0.22184 151 2S -0.00147 0.00695 -0.02132 -0.04428 0.17497 152 18 H 1S -0.00093 -0.01062 -0.00899 -0.02502 -0.02315 153 2S -0.00262 -0.00863 -0.02132 -0.04428 -0.02292 154 19 H 1S -0.00161 0.00105 -0.04247 -0.09115 0.00142 155 2S -0.00432 0.00172 -0.08063 -0.12034 0.00292 156 20 H 1S -0.00088 -0.00073 -0.00345 0.00721 0.00035 157 2S -0.00282 -0.00084 -0.00261 -0.00020 -0.00343 158 21 H 1S 0.00079 0.00046 -0.00345 0.00721 0.00340 159 2S 0.00171 0.00083 -0.00261 -0.00020 0.01380 160 22 O 1S -0.00015 0.00020 0.00810 0.00316 0.01256 161 2S 0.00051 -0.00037 -0.01794 -0.00563 -0.02758 162 2PX 0.00027 -0.00322 -0.01596 -0.05983 0.00101 163 2PY 0.00098 -0.00140 -0.01285 -0.02727 0.00828 164 2PZ -0.00268 0.00172 -0.07970 -0.17697 0.06435 165 3S 0.00073 -0.00041 -0.04355 -0.02088 -0.06161 166 3PX 0.00048 -0.00164 -0.02003 -0.05549 0.01121 167 3PY 0.00057 -0.00092 -0.00882 -0.01754 0.00312 168 3PZ -0.00164 0.00148 -0.06947 -0.13400 0.05340 169 4XX -0.00002 -0.00009 -0.00187 -0.00335 0.00139 170 4YY -0.00005 -0.00017 0.00042 -0.00099 -0.00007 171 4ZZ 0.00015 0.00028 0.00543 0.00538 0.00561 172 4XY 0.00001 -0.00014 -0.00027 -0.00093 -0.00167 173 4XZ -0.00005 -0.00022 -0.00287 -0.00340 -0.00447 174 4YZ -0.00010 0.00002 0.00141 -0.00386 0.00261 175 23 O 1S 0.00427 -0.00215 0.00810 0.00316 -0.00256 176 2S -0.00958 0.00477 -0.01794 -0.00563 0.00643 177 2PX -0.02524 0.00649 -0.01596 -0.05983 0.01343 178 2PY 0.00694 0.00728 0.01285 0.02727 -0.01109 179 2PZ -0.01220 0.00159 -0.07970 -0.17697 -0.00170 180 3S -0.01054 0.00873 -0.04355 -0.02088 0.01880 181 3PX -0.01689 0.00349 -0.02003 -0.05549 0.00889 182 3PY 0.00516 0.00419 0.00882 0.01754 -0.01047 183 3PZ -0.01010 0.00137 -0.06947 -0.13400 -0.00064 184 4XX -0.00029 0.00022 -0.00187 -0.00335 0.00053 185 4YY -0.00014 -0.00054 0.00042 -0.00099 0.00027 186 4ZZ 0.00042 -0.00035 0.00543 0.00538 -0.00111 187 4XY 0.00112 -0.00015 0.00027 0.00093 0.00111 188 4XZ 0.00003 0.00025 -0.00287 -0.00340 0.00115 189 4YZ 0.00048 -0.00004 -0.00141 0.00386 -0.00068 151 152 153 154 155 151 2S 0.16287 152 18 H 1S -0.02292 0.22184 153 2S -0.01928 0.17497 0.16287 154 19 H 1S 0.00543 0.00142 0.00543 0.22416 155 2S 0.01241 0.00292 0.01241 0.17512 0.16260 156 20 H 1S -0.00301 0.00340 0.00251 0.00226 0.00550 157 2S -0.01101 0.01380 0.01341 0.00274 0.00780 158 21 H 1S 0.00251 0.00035 -0.00301 0.00226 0.00550 159 2S 0.01341 -0.00343 -0.01101 0.00274 0.00780 160 22 O 1S 0.01247 -0.00256 -0.00306 0.01143 0.00764 161 2S -0.02645 0.00643 0.00768 -0.02753 -0.01926 162 2PX 0.00799 0.01343 0.03092 0.05564 0.09602 163 2PY 0.00469 0.01109 0.03155 -0.01368 -0.03264 164 2PZ 0.11852 -0.00170 0.00538 0.03181 0.07566 165 3S -0.05261 0.01880 0.02033 -0.04431 -0.01808 166 3PX 0.02163 0.00889 0.02057 0.04530 0.06914 167 3PY -0.00143 0.01047 0.02584 -0.00458 -0.01540 168 3PZ 0.08786 -0.00064 0.00379 0.03200 0.06599 169 4XX -0.00017 0.00053 0.00097 0.00709 0.00692 170 4YY 0.00024 0.00027 0.00120 -0.00036 -0.00289 171 4ZZ 0.00503 -0.00111 -0.00211 -0.00233 -0.00294 172 4XY -0.00189 -0.00111 -0.00032 -0.00251 0.00063 173 4XZ -0.00191 0.00115 0.00139 -0.00101 0.00034 174 4YZ 0.00483 0.00068 0.00120 0.00019 0.00096 175 23 O 1S -0.00306 0.01256 0.01247 0.01143 0.00764 176 2S 0.00768 -0.02758 -0.02645 -0.02753 -0.01926 177 2PX 0.03092 0.00101 0.00799 0.05564 0.09602 178 2PY -0.03155 -0.00829 -0.00469 0.01368 0.03264 179 2PZ 0.00538 0.06435 0.11852 0.03181 0.07566 180 3S 0.02033 -0.06161 -0.05261 -0.04431 -0.01808 181 3PX 0.02057 0.01121 0.02163 0.04530 0.06914 182 3PY -0.02584 -0.00312 0.00143 0.00458 0.01540 183 3PZ 0.00379 0.05340 0.08786 0.03200 0.06599 184 4XX 0.00097 0.00139 -0.00017 0.00709 0.00692 185 4YY 0.00120 -0.00007 0.00024 -0.00036 -0.00289 186 4ZZ -0.00211 0.00561 0.00503 -0.00233 -0.00294 187 4XY 0.00032 0.00167 0.00189 0.00251 -0.00063 188 4XZ 0.00139 -0.00447 -0.00191 -0.00101 0.00034 189 4YZ -0.00120 -0.00261 -0.00483 -0.00019 -0.00096 156 157 158 159 160 156 20 H 1S 0.21467 157 2S 0.16532 0.15510 158 21 H 1S -0.02551 -0.02907 0.21467 159 2S -0.02907 -0.03507 0.16532 0.15510 160 22 O 1S 0.00044 -0.00017 0.00102 -0.00376 2.07575 161 2S -0.00061 0.00111 -0.00335 0.00533 -0.17678 162 2PX -0.00258 -0.01761 -0.00259 0.02328 0.01563 163 2PY -0.00221 0.00904 0.00226 -0.03100 0.03786 164 2PZ 0.00351 -0.01743 -0.01199 0.05106 0.00178 165 3S -0.00499 -0.00368 0.00042 0.01753 -0.25004 166 3PX -0.00384 -0.01812 0.00193 0.02297 0.00890 167 3PY -0.00246 0.00677 0.00043 -0.02194 0.02527 168 3PZ 0.00295 -0.01225 -0.00758 0.03769 0.00160 169 4XX 0.00055 0.00076 -0.00094 -0.00056 -0.01614 170 4YY -0.00006 0.00046 -0.00072 -0.00271 -0.01239 171 4ZZ 0.00002 -0.00025 0.00028 0.00064 -0.01251 172 4XY -0.00026 -0.00059 0.00002 0.00052 0.00175 173 4XZ 0.00007 -0.00028 0.00070 0.00103 0.00345 174 4YZ 0.00000 -0.00053 -0.00079 0.00165 -0.00124 175 23 O 1S 0.00102 -0.00376 0.00044 -0.00017 0.00092 176 2S -0.00335 0.00533 -0.00061 0.00111 -0.00153 177 2PX -0.00259 0.02328 -0.00258 -0.01761 0.00556 178 2PY -0.00226 0.03100 0.00221 -0.00904 -0.01197 179 2PZ -0.01199 0.05106 0.00351 -0.01743 -0.00870 180 3S 0.00042 0.01752 -0.00499 -0.00368 -0.01360 181 3PX 0.00193 0.02297 -0.00384 -0.01812 0.00770 182 3PY -0.00043 0.02194 0.00246 -0.00677 -0.00533 183 3PZ -0.00758 0.03769 0.00295 -0.01225 -0.00948 184 4XX -0.00094 -0.00056 0.00055 0.00076 0.00054 185 4YY -0.00072 -0.00271 -0.00006 0.00046 0.00035 186 4ZZ 0.00028 0.00064 0.00002 -0.00025 -0.00031 187 4XY -0.00002 -0.00052 0.00026 0.00059 -0.00079 188 4XZ 0.00070 0.00103 0.00007 -0.00028 -0.00012 189 4YZ 0.00079 -0.00165 0.00000 0.00053 0.00055 161 162 163 164 165 161 2S 0.49705 162 2PX -0.03439 0.60707 163 2PY -0.06831 0.02627 0.66105 164 2PZ -0.00984 0.12483 -0.05415 0.76255 165 3S 0.59911 -0.06705 -0.22065 0.01526 0.78392 166 3PX -0.01922 0.36993 0.03442 0.14692 -0.03896 167 3PY -0.04609 0.04155 0.42583 -0.05532 -0.14324 168 3PZ -0.00859 0.12906 -0.05713 0.51401 0.01178 169 4XX -0.00110 0.01575 -0.00383 0.00195 -0.00247 170 4YY -0.00876 -0.00305 0.03945 -0.00533 -0.01941 171 4ZZ -0.00870 -0.00422 -0.00490 0.00007 -0.01016 172 4XY -0.00386 0.02484 0.01038 0.00344 -0.00645 173 4XZ -0.00735 0.00172 -0.00088 0.01092 -0.00733 174 4YZ 0.00245 0.00419 0.00036 0.02935 0.00260 175 23 O 1S -0.00153 0.00556 0.01197 -0.00870 -0.01360 176 2S 0.00309 -0.01078 -0.03068 0.01751 0.02772 177 2PX -0.01078 -0.02030 -0.00013 -0.01059 -0.04079 178 2PY 0.03068 0.00013 0.13282 -0.00988 0.06423 179 2PZ 0.01751 -0.01059 0.00988 -0.00766 0.06748 180 3S 0.02772 -0.04079 -0.06423 0.06748 0.08971 181 3PX -0.01666 -0.01664 0.00146 -0.02522 -0.03327 182 3PY 0.01395 -0.00252 0.10448 -0.01654 0.03354 183 3PZ 0.01957 -0.01732 0.00580 -0.00008 0.05608 184 4XX -0.00096 0.00282 -0.00314 0.00007 -0.00189 185 4YY -0.00116 -0.00042 0.00276 0.00106 -0.00573 186 4ZZ 0.00084 -0.00006 -0.00089 -0.00471 0.00124 187 4XY 0.00193 0.00062 0.00383 0.00054 0.00248 188 4XZ 0.00047 -0.00110 0.00271 0.00104 0.00044 189 4YZ -0.00122 0.00017 -0.00068 -0.00138 -0.00218 166 167 168 169 170 166 3PX 0.23653 167 3PY 0.03463 0.27757 168 3PZ 0.12494 -0.04826 0.35367 169 4XX 0.00904 -0.00150 0.00268 0.00107 170 4YY -0.00096 0.02494 -0.00519 -0.00028 0.00280 171 4ZZ -0.00270 -0.00334 -0.00011 0.00000 -0.00007 172 4XY 0.01493 0.00748 0.00381 0.00042 0.00039 173 4XZ 0.00180 -0.00085 0.00717 -0.00005 0.00002 174 4YZ 0.00529 -0.00053 0.01917 0.00005 -0.00003 175 23 O 1S 0.00770 0.00533 -0.00948 0.00054 0.00035 176 2S -0.01666 -0.01395 0.01957 -0.00096 -0.00116 177 2PX -0.01664 0.00252 -0.01732 0.00282 -0.00042 178 2PY -0.00146 0.10448 -0.00580 0.00314 -0.00276 179 2PZ -0.02522 0.01654 -0.00008 0.00007 0.00106 180 3S -0.03327 -0.03354 0.05608 -0.00189 -0.00573 181 3PX -0.01509 0.00370 -0.02224 0.00161 0.00042 182 3PY -0.00370 0.07945 -0.01080 0.00162 -0.00040 183 3PZ -0.02224 0.01080 0.00348 0.00041 0.00014 184 4XX 0.00161 -0.00162 0.00041 0.00042 -0.00026 185 4YY 0.00042 0.00040 0.00014 -0.00026 0.00085 186 4ZZ -0.00051 -0.00025 -0.00355 0.00004 -0.00017 187 4XY 0.00099 0.00289 0.00072 0.00010 0.00011 188 4XZ -0.00063 0.00170 0.00057 -0.00005 0.00013 189 4YZ 0.00076 -0.00080 -0.00068 0.00001 -0.00013 171 172 173 174 175 171 4ZZ 0.00072 172 4XY -0.00028 0.00151 173 4XZ -0.00002 0.00010 0.00050 174 4YZ 0.00006 0.00002 0.00036 0.00134 175 23 O 1S -0.00031 0.00079 -0.00012 -0.00055 2.07575 176 2S 0.00084 -0.00193 0.00047 0.00122 -0.17678 177 2PX -0.00006 -0.00062 -0.00110 -0.00017 0.01563 178 2PY 0.00089 0.00383 -0.00271 -0.00068 -0.03786 179 2PZ -0.00471 -0.00054 0.00104 0.00138 0.00178 180 3S 0.00124 -0.00248 0.00044 0.00218 -0.25004 181 3PX -0.00051 -0.00099 -0.00063 -0.00076 0.00890 182 3PY 0.00025 0.00289 -0.00170 -0.00080 -0.02527 183 3PZ -0.00355 -0.00072 0.00057 0.00068 0.00160 184 4XX 0.00004 -0.00010 -0.00005 -0.00001 -0.01614 185 4YY -0.00017 -0.00011 0.00013 0.00013 -0.01239 186 4ZZ 0.00012 -0.00004 -0.00007 -0.00005 -0.01251 187 4XY 0.00004 -0.00025 -0.00004 0.00014 -0.00175 188 4XZ -0.00007 0.00004 0.00003 0.00003 0.00345 189 4YZ 0.00005 0.00014 -0.00003 -0.00031 0.00124 176 177 178 179 180 176 2S 0.49705 177 2PX -0.03439 0.60707 178 2PY 0.06831 -0.02627 0.66105 179 2PZ -0.00984 0.12483 0.05415 0.76255 180 3S 0.59911 -0.06705 0.22065 0.01526 0.78392 181 3PX -0.01922 0.36993 -0.03442 0.14692 -0.03896 182 3PY 0.04609 -0.04155 0.42583 0.05532 0.14324 183 3PZ -0.00859 0.12906 0.05713 0.51401 0.01178 184 4XX -0.00110 0.01575 0.00383 0.00195 -0.00247 185 4YY -0.00876 -0.00305 -0.03945 -0.00533 -0.01941 186 4ZZ -0.00870 -0.00422 0.00490 0.00007 -0.01016 187 4XY 0.00386 -0.02484 0.01038 -0.00344 0.00645 188 4XZ -0.00735 0.00172 0.00088 0.01092 -0.00733 189 4YZ -0.00245 -0.00419 0.00036 -0.02935 -0.00260 181 182 183 184 185 181 3PX 0.23653 182 3PY -0.03463 0.27757 183 3PZ 0.12494 0.04826 0.35367 184 4XX 0.00904 0.00150 0.00268 0.00107 185 4YY -0.00096 -0.02494 -0.00519 -0.00028 0.00280 186 4ZZ -0.00270 0.00334 -0.00011 0.00000 -0.00007 187 4XY -0.01493 0.00748 -0.00381 -0.00042 -0.00039 188 4XZ 0.00180 0.00085 0.00717 -0.00005 0.00002 189 4YZ -0.00529 -0.00053 -0.01917 -0.00005 0.00003 186 187 188 189 186 4ZZ 0.00072 187 4XY 0.00028 0.00151 188 4XZ -0.00002 -0.00010 0.00050 189 4YZ -0.00006 0.00002 -0.00036 0.00134 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05399 2 2S -0.01374 0.32469 3 2PX 0.00000 0.00000 0.38944 4 2PY 0.00000 0.00000 0.00000 0.42584 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.35077 6 3S -0.03162 0.21599 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08856 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07830 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12216 10 4XX -0.00137 -0.00192 0.00000 0.00000 0.00000 11 4YY -0.00138 -0.00115 0.00000 0.00000 0.00000 12 4ZZ -0.00099 -0.00897 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00078 0.00000 -0.00373 0.00000 17 2S -0.00078 0.01375 0.00000 0.04897 0.00000 18 2PX 0.00000 0.00000 0.01023 0.00000 0.00000 19 2PY -0.00373 0.04897 0.00000 0.10531 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.03040 21 3S 0.00004 0.00989 0.00000 0.03267 0.00000 22 3PX 0.00000 0.00000 0.01663 0.00000 0.00000 23 3PY -0.00157 0.02386 0.00000 0.01501 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.04430 25 4XX 0.00000 -0.00071 0.00000 -0.00161 0.00000 26 4YY -0.00033 0.00363 0.00000 0.00206 0.00000 27 4ZZ 0.00000 -0.00053 0.00000 -0.00117 0.00000 28 4XY 0.00000 0.00000 0.00269 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00270 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00007 -0.00026 -0.00002 33 2PX 0.00000 -0.00015 -0.00002 -0.00033 -0.00007 34 2PY 0.00000 -0.00023 -0.00007 -0.00048 -0.00002 35 2PZ 0.00000 -0.00004 -0.00008 -0.00008 -0.00001 36 3S 0.00002 -0.00078 -0.00164 -0.00121 -0.00008 37 3PX 0.00009 -0.00144 -0.00024 -0.00305 -0.00047 38 3PY 0.00005 -0.00124 -0.00059 0.00013 0.00033 39 3PZ 0.00003 -0.00045 -0.00075 -0.00075 -0.00044 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00002 41 4YY 0.00000 0.00002 0.00002 0.00008 0.00000 42 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00008 0.00001 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 49 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 2PZ 0.00000 -0.00001 0.00002 -0.00001 -0.00008 51 3S 0.00001 -0.00030 0.00014 -0.00015 -0.00145 52 3PX 0.00000 -0.00001 -0.00001 0.00011 -0.00019 53 3PY 0.00001 -0.00022 -0.00048 0.00005 0.00035 54 3PZ 0.00002 -0.00028 0.00028 -0.00044 -0.00113 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 63 2PX 0.00000 -0.00008 -0.00004 0.00000 -0.00010 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00016 -0.00026 0.00000 -0.00014 66 3S 0.00006 -0.00084 -0.00026 0.00000 -0.00335 67 3PX 0.00007 -0.00074 -0.00010 -0.00005 0.00024 68 3PY 0.00000 0.00004 0.00001 0.00000 0.00015 69 3PZ 0.00014 -0.00200 -0.00254 0.00002 -0.00100 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 71 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 72 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00002 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00002 0.00003 0.00000 0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00020 -0.00084 -0.00023 -0.00023 77 2S -0.00017 0.00482 0.01583 0.00478 0.00445 78 2PX -0.00095 0.01895 0.02890 0.01400 0.01447 79 2PY -0.00024 0.00436 0.01090 -0.00065 0.00307 80 2PZ -0.00026 0.00529 0.01436 0.00375 -0.00014 81 3S -0.00033 0.00593 0.02105 0.00302 0.00579 82 3PX -0.00109 0.01266 0.00600 0.00895 0.00774 83 3PY -0.00053 0.00510 0.00616 -0.00112 0.00172 84 3PZ -0.00028 0.00354 0.00645 0.00235 -0.00121 85 4XX -0.00005 0.00114 -0.00054 0.00084 0.00100 86 4YY 0.00000 -0.00021 -0.00021 -0.00009 -0.00006 87 4ZZ 0.00000 -0.00019 -0.00012 0.00002 -0.00010 88 4XY -0.00004 0.00077 0.00091 0.00001 0.00056 89 4XZ -0.00005 0.00086 0.00108 0.00053 0.00000 90 4YZ -0.00001 0.00023 0.00059 0.00000 0.00000 91 7 H 1S -0.00206 0.03202 0.05309 0.03093 0.01359 92 2S -0.00148 0.01442 0.03447 0.01921 0.00872 93 8 H 1S 0.00000 -0.00020 -0.00011 -0.00061 -0.00003 94 2S 0.00022 -0.00291 -0.00195 -0.00807 -0.00047 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00013 0.00003 0.00044 0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00004 0.00016 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 100 2S 0.00001 -0.00027 -0.00012 0.00001 -0.00027 101 12 H 1S 0.00000 -0.00011 -0.00013 -0.00035 -0.00004 102 2S 0.00011 -0.00173 -0.00167 -0.00496 -0.00050 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00006 -0.00029 0.00000 0.00000 120 2PX 0.00000 -0.00019 -0.00039 0.00000 0.00001 121 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 122 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00003 123 3S 0.00007 -0.00132 -0.00504 -0.00002 -0.00013 124 3PX 0.00016 -0.00108 0.00059 0.00001 0.00021 125 3PY 0.00000 0.00005 0.00017 -0.00012 0.00001 126 3PZ 0.00000 -0.00008 -0.00036 0.00001 -0.00023 127 4XX 0.00000 0.00003 0.00020 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 135 2PX 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 136 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00001 -0.00024 -0.00104 -0.00021 -0.00008 139 3PX 0.00001 -0.00033 -0.00035 -0.00026 0.00002 140 3PY 0.00001 -0.00027 0.00004 0.00002 0.00008 141 3PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00016 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 151 2S 0.00000 -0.00016 -0.00034 0.00006 0.00005 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00012 -0.00005 0.00009 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00003 0.00000 0.00005 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00013 0.00016 0.00002 0.00028 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00002 0.00000 0.00000 166 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.27551 7 3PX 0.00000 0.07837 8 3PY 0.00000 0.00000 0.05822 9 3PZ 0.00000 0.00000 0.00000 0.14293 10 4XX -0.00028 0.00000 0.00000 0.00000 0.00099 11 4YY -0.00160 0.00000 0.00000 0.00000 -0.00013 12 4ZZ -0.00539 0.00000 0.00000 0.00000 0.00009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00004 0.00000 -0.00157 0.00000 0.00000 17 2S 0.00989 0.00000 0.02386 0.00000 -0.00071 18 2PX 0.00000 0.01663 0.00000 0.00000 0.00000 19 2PY 0.03267 0.00000 0.01501 0.00000 -0.00161 20 2PZ 0.00000 0.00000 0.00000 0.04430 0.00000 21 3S -0.01182 0.00000 0.00993 0.00000 -0.00187 22 3PX 0.00000 0.02639 0.00000 0.00000 0.00000 23 3PY 0.00993 0.00000 0.00081 0.00000 -0.00162 24 3PZ 0.00000 0.00000 0.00000 0.07342 0.00000 25 4XX -0.00187 0.00000 -0.00162 0.00000 0.00003 26 4YY 0.00373 0.00000 0.00071 0.00000 -0.00002 27 4ZZ -0.00103 0.00000 -0.00100 0.00000 0.00001 28 4XY 0.00000 0.00087 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00146 0.00000 31 3 C 1S -0.00002 -0.00006 0.00003 -0.00002 0.00000 32 2S -0.00153 -0.00045 -0.00223 -0.00016 0.00000 33 2PX 0.00038 0.00031 0.00004 -0.00021 0.00000 34 2PY -0.00556 -0.00073 -0.00461 -0.00017 0.00000 35 2PZ 0.00026 -0.00012 0.00056 -0.00094 0.00000 36 3S -0.00352 -0.00314 -0.00119 0.00053 0.00001 37 3PX 0.00070 -0.00010 -0.00149 -0.00040 0.00007 38 3PY -0.00969 -0.00180 -0.00162 0.00067 0.00003 39 3PZ 0.00009 -0.00083 0.00062 -0.00312 0.00002 40 4XX -0.00009 -0.00014 -0.00010 0.00024 0.00000 41 4YY 0.00042 0.00006 0.00051 0.00001 0.00000 42 4ZZ -0.00008 0.00017 -0.00018 -0.00012 0.00000 43 4XY 0.00007 0.00001 0.00011 0.00003 0.00000 44 4XZ 0.00000 0.00001 0.00001 0.00005 0.00000 45 4YZ 0.00003 0.00003 0.00003 0.00000 0.00000 46 4 C 1S 0.00001 -0.00001 0.00001 0.00005 0.00000 47 2S -0.00031 0.00016 -0.00026 -0.00121 0.00000 48 2PX -0.00002 0.00009 -0.00021 -0.00048 0.00000 49 2PY -0.00023 -0.00032 0.00006 0.00009 0.00000 50 2PZ -0.00110 0.00006 -0.00095 -0.00204 0.00000 51 3S -0.00272 0.00113 -0.00154 -0.00716 -0.00001 52 3PX -0.00011 0.00001 -0.00019 -0.00062 0.00000 53 3PY -0.00155 -0.00146 0.00000 0.00147 -0.00003 54 3PZ -0.00378 0.00017 -0.00244 -0.00417 0.00000 55 4XX 0.00003 0.00000 0.00002 0.00011 0.00000 56 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 57 4ZZ -0.00005 0.00000 -0.00007 -0.00002 0.00000 58 4XY -0.00001 -0.00001 0.00001 0.00001 0.00000 59 4XZ 0.00000 -0.00001 0.00001 0.00005 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 61 5 C 1S 0.00004 0.00003 0.00000 0.00018 0.00000 62 2S -0.00027 0.00000 -0.00006 -0.00268 0.00000 63 2PX -0.00093 -0.00025 -0.00009 -0.00109 0.00000 64 2PY -0.00001 -0.00003 0.00005 0.00002 0.00000 65 2PZ -0.00015 -0.00019 -0.00023 -0.00144 0.00000 66 3S 0.00182 0.00182 -0.00019 -0.01144 -0.00002 67 3PX -0.00211 -0.00004 -0.00016 -0.00011 -0.00003 68 3PY 0.00013 -0.00005 0.00041 0.00034 0.00000 69 3PZ 0.00208 -0.00002 -0.00029 -0.00117 -0.00007 70 4XX 0.00007 0.00001 0.00001 0.00018 0.00000 71 4YY -0.00007 -0.00002 0.00000 -0.00016 0.00000 72 4ZZ 0.00003 0.00005 -0.00001 0.00009 0.00000 73 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XZ 0.00012 0.00004 0.00001 0.00024 0.00000 75 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 76 6 C 1S 0.00107 0.00027 -0.00026 0.00006 -0.00004 77 2S 0.00018 0.00758 0.00108 0.00220 0.00104 78 2PX 0.02070 0.00591 0.01066 0.00631 -0.00047 79 2PY 0.00898 0.00540 0.00085 0.00156 0.00092 80 2PZ 0.00236 0.00421 0.00324 -0.00022 0.00088 81 3S -0.02559 0.00344 -0.00083 0.00154 0.00165 82 3PX 0.01243 -0.00137 0.00771 0.00453 -0.00021 83 3PY 0.00421 0.00198 0.00106 0.00072 0.00058 84 3PZ -0.00180 0.00111 0.00222 -0.00111 0.00069 85 4XX 0.00198 -0.00064 0.00057 0.00125 0.00005 86 4YY -0.00141 -0.00051 -0.00017 -0.00015 -0.00008 87 4ZZ 0.00029 0.00068 -0.00019 -0.00063 0.00000 88 4XY 0.00036 0.00007 -0.00002 0.00012 -0.00005 89 4XZ 0.00046 0.00014 0.00018 0.00021 -0.00001 90 4YZ 0.00009 0.00011 -0.00002 0.00004 0.00001 91 7 H 1S 0.04354 0.02347 0.01319 0.00596 0.00143 92 2S 0.03186 0.02282 0.00964 0.00558 0.00190 93 8 H 1S -0.00326 -0.00020 -0.00352 -0.00005 0.00000 94 2S -0.01125 -0.00174 -0.01327 -0.00032 0.00022 95 9 H 1S 0.00017 0.00002 0.00035 0.00000 0.00000 96 2S 0.00210 0.00014 0.00336 0.00004 0.00000 97 10 H 1S 0.00006 0.00002 -0.00001 0.00001 0.00000 98 2S 0.00060 0.00004 -0.00010 0.00138 0.00000 99 11 H 1S -0.00030 -0.00006 -0.00003 -0.00078 0.00000 100 2S -0.00199 -0.00055 -0.00005 -0.00034 0.00002 101 12 H 1S -0.00424 -0.00169 0.00025 -0.00050 -0.00001 102 2S -0.01393 -0.00404 -0.00097 -0.00126 -0.00037 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 -0.00001 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 -0.00003 0.00001 0.00000 0.00000 109 3PX -0.00001 -0.00001 0.00002 0.00001 0.00000 110 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 3PZ -0.00002 -0.00005 0.00000 -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 C 1S 0.00008 0.00031 0.00001 0.00000 0.00000 119 2S -0.00153 -0.00487 -0.00008 -0.00008 0.00002 120 2PX -0.00109 -0.00251 -0.00022 -0.00006 0.00014 121 2PY 0.00003 0.00007 -0.00019 0.00000 0.00000 122 2PZ -0.00009 -0.00020 0.00000 -0.00023 0.00001 123 3S -0.00176 -0.01509 -0.00035 -0.00070 0.00025 124 3PX 0.00010 0.00100 -0.00008 0.00023 0.00048 125 3PY 0.00019 0.00029 0.00000 0.00002 -0.00001 126 3PZ -0.00008 -0.00045 -0.00001 0.00044 0.00003 127 4XX -0.00003 0.00047 0.00002 0.00004 0.00000 128 4YY -0.00002 -0.00010 0.00000 -0.00001 0.00000 129 4ZZ 0.00007 -0.00003 0.00000 -0.00001 0.00000 130 4XY 0.00001 0.00001 -0.00005 0.00000 0.00000 131 4XZ -0.00001 -0.00003 0.00000 0.00002 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00001 0.00003 0.00001 0.00000 0.00000 134 2S -0.00013 -0.00074 -0.00020 -0.00010 0.00000 135 2PX -0.00110 -0.00189 -0.00073 -0.00012 0.00000 136 2PY -0.00008 0.00003 0.00001 0.00004 0.00000 137 2PZ -0.00003 -0.00007 -0.00001 0.00019 0.00000 138 3S -0.00230 -0.00420 -0.00226 -0.00046 0.00000 139 3PX -0.00084 -0.00038 -0.00098 -0.00002 0.00003 140 3PY -0.00059 0.00157 -0.00009 0.00024 -0.00005 141 3PZ -0.00015 -0.00016 -0.00012 0.00074 0.00000 142 4XX 0.00000 0.00015 0.00000 0.00001 0.00000 143 4YY 0.00001 -0.00009 0.00002 0.00000 0.00000 144 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 145 4XY -0.00001 0.00001 0.00001 0.00000 0.00000 146 4XZ -0.00001 -0.00001 0.00000 0.00002 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S -0.00004 -0.00006 0.00000 -0.00001 0.00000 150 17 H 1S 0.00009 -0.00024 -0.00002 -0.00035 0.00000 151 2S 0.00185 0.00161 0.00014 -0.00018 -0.00007 152 18 H 1S 0.00003 0.00003 -0.00002 -0.00001 0.00000 153 2S 0.00016 0.00085 -0.00030 0.00070 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00000 0.00000 0.00000 156 20 H 1S 0.00001 -0.00001 0.00001 0.00003 0.00000 157 2S 0.00012 -0.00032 0.00025 0.00075 0.00000 158 21 H 1S 0.00005 0.00008 0.00003 0.00007 0.00000 159 2S 0.00103 0.00083 0.00035 0.00211 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00003 0.00008 0.00001 0.00000 0.00000 163 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 165 3S 0.00009 0.00053 0.00006 -0.00004 0.00000 166 3PX 0.00050 0.00131 0.00016 0.00000 0.00000 167 3PY -0.00007 -0.00011 -0.00001 -0.00001 0.00000 168 3PZ -0.00009 -0.00013 -0.00001 0.00011 0.00000 169 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00003 0.00010 0.00002 -0.00002 0.00000 181 3PX 0.00011 0.00029 0.00007 -0.00004 0.00000 182 3PY 0.00006 0.00015 0.00001 0.00001 0.00000 183 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00088 12 4ZZ 0.00000 0.00081 13 4XY 0.00000 0.00000 0.00146 14 4XZ 0.00000 0.00000 0.00000 0.00054 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 16 2 C 1S -0.00033 0.00000 0.00000 0.00000 0.00000 17 2S 0.00363 -0.00053 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00269 0.00000 0.00000 19 2PY 0.00206 -0.00117 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00270 21 3S 0.00373 -0.00103 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00087 0.00000 0.00000 23 3PY 0.00071 -0.00100 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00146 25 4XX -0.00002 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00004 -0.00006 0.00000 0.00000 0.00000 27 4ZZ -0.00006 0.00003 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00029 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00002 0.00000 0.00001 33 2PX 0.00003 0.00000 0.00005 0.00000 0.00002 34 2PY 0.00003 0.00000 0.00006 0.00000 0.00002 35 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 36 3S 0.00006 0.00000 0.00017 0.00000 0.00005 37 3PX 0.00005 0.00000 0.00006 0.00000 0.00007 38 3PY 0.00008 0.00000 0.00015 0.00001 0.00004 39 3PZ 0.00001 0.00001 0.00006 -0.00001 -0.00002 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00002 0.00000 -0.00001 -0.00003 52 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 53 3PY 0.00003 -0.00001 0.00000 -0.00002 0.00002 54 3PZ -0.00002 0.00002 -0.00002 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00006 0.00000 0.00007 0.00000 66 3S -0.00007 0.00019 0.00000 0.00006 0.00001 67 3PX -0.00002 0.00012 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00003 0.00000 0.00002 69 3PZ -0.00009 0.00043 -0.00001 0.00020 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 -0.00005 -0.00003 -0.00001 77 2S -0.00025 -0.00002 0.00073 0.00058 0.00021 78 2PX -0.00043 -0.00003 0.00092 0.00070 0.00056 79 2PY -0.00010 0.00001 0.00001 0.00047 0.00000 80 2PZ -0.00012 -0.00009 0.00058 0.00000 0.00000 81 3S -0.00058 -0.00022 0.00052 0.00021 0.00010 82 3PX -0.00057 0.00029 0.00011 0.00006 0.00014 83 3PY -0.00044 -0.00014 0.00004 0.00007 0.00004 84 3PZ -0.00018 -0.00034 0.00015 0.00013 0.00005 85 4XX -0.00004 -0.00004 -0.00001 0.00002 -0.00007 86 4YY 0.00002 0.00000 0.00000 -0.00004 0.00000 87 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 89 4XZ -0.00001 0.00000 0.00000 0.00001 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00054 -0.00053 0.00309 0.00102 0.00080 92 2S -0.00079 -0.00009 0.00068 0.00016 0.00017 93 8 H 1S 0.00002 0.00000 0.00007 0.00000 0.00002 94 2S -0.00018 0.00013 0.00031 0.00000 0.00008 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 -0.00001 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 -0.00002 0.00000 -0.00001 -0.00001 101 12 H 1S 0.00006 0.00000 0.00004 -0.00001 0.00001 102 2S 0.00069 -0.00007 0.00013 -0.00005 0.00003 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX -0.00001 -0.00001 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00006 0.00002 0.00000 0.00000 0.00000 124 3PX -0.00011 -0.00010 0.00000 0.00001 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00002 -0.00001 -0.00005 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 140 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00005 -0.00001 -0.00002 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00001 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05399 17 2S -0.01374 0.32469 18 2PX 0.00000 0.00000 0.38944 19 2PY 0.00000 0.00000 0.00000 0.42584 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.35077 21 3S -0.03162 0.21599 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08856 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07830 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12216 25 4XX -0.00137 -0.00192 0.00000 0.00000 0.00000 26 4YY -0.00138 -0.00115 0.00000 0.00000 0.00000 27 4ZZ -0.00099 -0.00897 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00020 -0.00084 -0.00023 -0.00023 32 2S -0.00017 0.00482 0.01583 0.00478 0.00445 33 2PX -0.00095 0.01895 0.02890 0.01400 0.01447 34 2PY -0.00024 0.00436 0.01090 -0.00065 0.00307 35 2PZ -0.00026 0.00529 0.01436 0.00375 -0.00014 36 3S -0.00033 0.00593 0.02105 0.00302 0.00579 37 3PX -0.00109 0.01266 0.00600 0.00895 0.00774 38 3PY -0.00053 0.00510 0.00616 -0.00112 0.00172 39 3PZ -0.00028 0.00354 0.00645 0.00235 -0.00121 40 4XX -0.00005 0.00114 -0.00054 0.00084 0.00100 41 4YY 0.00000 -0.00021 -0.00021 -0.00009 -0.00006 42 4ZZ 0.00000 -0.00019 -0.00012 0.00002 -0.00010 43 4XY -0.00004 0.00077 0.00091 0.00001 0.00056 44 4XZ -0.00005 0.00086 0.00108 0.00053 0.00000 45 4YZ -0.00001 0.00023 0.00059 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 48 2PX 0.00000 -0.00008 -0.00004 0.00000 -0.00010 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.00016 -0.00026 0.00000 -0.00014 51 3S 0.00006 -0.00084 -0.00026 0.00000 -0.00335 52 3PX 0.00007 -0.00074 -0.00010 -0.00005 0.00024 53 3PY 0.00000 0.00004 0.00001 0.00000 0.00015 54 3PZ 0.00014 -0.00200 -0.00254 0.00002 -0.00100 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 56 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 57 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00002 0.00003 0.00000 0.00007 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 63 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 64 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 65 2PZ 0.00000 -0.00001 0.00002 -0.00001 -0.00008 66 3S 0.00001 -0.00030 0.00014 -0.00015 -0.00145 67 3PX 0.00000 -0.00001 -0.00001 0.00011 -0.00019 68 3PY 0.00001 -0.00022 -0.00048 0.00005 0.00035 69 3PZ 0.00002 -0.00028 0.00028 -0.00044 -0.00113 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00007 -0.00026 -0.00002 78 2PX 0.00000 -0.00015 -0.00002 -0.00033 -0.00007 79 2PY 0.00000 -0.00023 -0.00007 -0.00048 -0.00002 80 2PZ 0.00000 -0.00004 -0.00008 -0.00008 -0.00001 81 3S 0.00002 -0.00078 -0.00164 -0.00121 -0.00008 82 3PX 0.00009 -0.00144 -0.00024 -0.00305 -0.00047 83 3PY 0.00005 -0.00124 -0.00059 0.00013 0.00033 84 3PZ 0.00003 -0.00045 -0.00075 -0.00075 -0.00044 85 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00002 86 4YY 0.00000 0.00002 0.00002 0.00008 0.00000 87 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00008 0.00001 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 91 7 H 1S 0.00000 -0.00020 -0.00011 -0.00061 -0.00003 92 2S 0.00022 -0.00291 -0.00195 -0.00807 -0.00047 93 8 H 1S -0.00206 0.03202 0.05309 0.03093 0.01359 94 2S -0.00148 0.01442 0.03447 0.01921 0.00872 95 9 H 1S 0.00000 -0.00011 -0.00013 -0.00035 -0.00004 96 2S 0.00011 -0.00173 -0.00167 -0.00496 -0.00050 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 98 2S 0.00001 -0.00027 -0.00012 0.00001 -0.00027 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 0.00000 -0.00004 0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00003 0.00044 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 120 2PX 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 121 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 -0.00024 -0.00104 -0.00021 -0.00008 124 3PX 0.00001 -0.00033 -0.00035 -0.00026 0.00002 125 3PY 0.00001 -0.00027 0.00004 0.00002 0.00008 126 3PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00016 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00006 -0.00029 0.00000 0.00000 135 2PX 0.00000 -0.00019 -0.00039 0.00000 0.00001 136 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 137 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00003 138 3S 0.00007 -0.00132 -0.00504 -0.00002 -0.00013 139 3PX 0.00016 -0.00108 0.00059 0.00001 0.00021 140 3PY 0.00000 0.00005 0.00017 -0.00012 0.00001 141 3PZ 0.00000 -0.00008 -0.00036 0.00001 -0.00023 142 4XX 0.00000 0.00003 0.00020 0.00000 0.00000 143 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 144 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 -0.00001 0.00012 -0.00005 0.00009 152 18 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 153 2S 0.00000 -0.00016 -0.00034 0.00006 0.00005 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00013 0.00016 0.00002 0.00028 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00003 0.00000 0.00005 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00002 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.27551 22 3PX 0.00000 0.07837 23 3PY 0.00000 0.00000 0.05822 24 3PZ 0.00000 0.00000 0.00000 0.14293 25 4XX -0.00028 0.00000 0.00000 0.00000 0.00099 26 4YY -0.00160 0.00000 0.00000 0.00000 -0.00013 27 4ZZ -0.00539 0.00000 0.00000 0.00000 0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00107 0.00027 -0.00026 0.00006 -0.00004 32 2S 0.00018 0.00758 0.00108 0.00220 0.00104 33 2PX 0.02070 0.00591 0.01066 0.00631 -0.00047 34 2PY 0.00898 0.00540 0.00085 0.00156 0.00092 35 2PZ 0.00236 0.00421 0.00324 -0.00022 0.00088 36 3S -0.02559 0.00344 -0.00083 0.00154 0.00165 37 3PX 0.01243 -0.00137 0.00771 0.00453 -0.00021 38 3PY 0.00421 0.00198 0.00106 0.00072 0.00058 39 3PZ -0.00180 0.00111 0.00222 -0.00111 0.00069 40 4XX 0.00198 -0.00064 0.00057 0.00125 0.00005 41 4YY -0.00141 -0.00051 -0.00017 -0.00015 -0.00008 42 4ZZ 0.00029 0.00068 -0.00019 -0.00063 0.00000 43 4XY 0.00036 0.00007 -0.00002 0.00012 -0.00005 44 4XZ 0.00046 0.00014 0.00018 0.00021 -0.00001 45 4YZ 0.00009 0.00011 -0.00002 0.00004 0.00001 46 4 C 1S 0.00004 0.00003 0.00000 0.00018 0.00000 47 2S -0.00027 0.00000 -0.00006 -0.00268 0.00000 48 2PX -0.00093 -0.00025 -0.00009 -0.00109 0.00000 49 2PY -0.00001 -0.00003 0.00005 0.00002 0.00000 50 2PZ -0.00015 -0.00019 -0.00023 -0.00144 0.00000 51 3S 0.00182 0.00182 -0.00019 -0.01144 -0.00002 52 3PX -0.00211 -0.00004 -0.00016 -0.00011 -0.00003 53 3PY 0.00013 -0.00005 0.00041 0.00034 0.00000 54 3PZ 0.00208 -0.00002 -0.00029 -0.00117 -0.00007 55 4XX 0.00007 0.00001 0.00001 0.00018 0.00000 56 4YY -0.00007 -0.00002 0.00000 -0.00016 0.00000 57 4ZZ 0.00003 0.00005 -0.00001 0.00009 0.00000 58 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4XZ 0.00012 0.00004 0.00001 0.00024 0.00000 60 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 61 5 C 1S 0.00001 -0.00001 0.00001 0.00005 0.00000 62 2S -0.00031 0.00016 -0.00026 -0.00121 0.00000 63 2PX -0.00002 0.00009 -0.00021 -0.00048 0.00000 64 2PY -0.00023 -0.00032 0.00006 0.00009 0.00000 65 2PZ -0.00110 0.00006 -0.00095 -0.00204 0.00000 66 3S -0.00272 0.00113 -0.00154 -0.00716 -0.00001 67 3PX -0.00011 0.00001 -0.00019 -0.00062 0.00000 68 3PY -0.00155 -0.00146 0.00000 0.00147 -0.00003 69 3PZ -0.00378 0.00017 -0.00244 -0.00417 0.00000 70 4XX 0.00003 0.00000 0.00002 0.00011 0.00000 71 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 72 4ZZ -0.00005 0.00000 -0.00007 -0.00002 0.00000 73 4XY -0.00001 -0.00001 0.00001 0.00001 0.00000 74 4XZ 0.00000 -0.00001 0.00001 0.00005 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 76 6 C 1S -0.00002 -0.00006 0.00003 -0.00002 0.00000 77 2S -0.00153 -0.00045 -0.00223 -0.00016 0.00000 78 2PX 0.00038 0.00031 0.00004 -0.00021 0.00000 79 2PY -0.00556 -0.00073 -0.00461 -0.00017 0.00000 80 2PZ 0.00026 -0.00012 0.00056 -0.00094 0.00000 81 3S -0.00352 -0.00314 -0.00119 0.00053 0.00001 82 3PX 0.00070 -0.00010 -0.00149 -0.00040 0.00007 83 3PY -0.00969 -0.00180 -0.00162 0.00067 0.00003 84 3PZ 0.00009 -0.00083 0.00062 -0.00312 0.00002 85 4XX -0.00009 -0.00014 -0.00010 0.00024 0.00000 86 4YY 0.00042 0.00006 0.00051 0.00001 0.00000 87 4ZZ -0.00008 0.00017 -0.00018 -0.00012 0.00000 88 4XY 0.00007 0.00001 0.00011 0.00003 0.00000 89 4XZ 0.00000 0.00001 0.00001 0.00005 0.00000 90 4YZ 0.00003 0.00003 0.00003 0.00000 0.00000 91 7 H 1S -0.00326 -0.00020 -0.00352 -0.00005 0.00000 92 2S -0.01125 -0.00174 -0.01327 -0.00032 0.00022 93 8 H 1S 0.04354 0.02347 0.01319 0.00596 0.00143 94 2S 0.03186 0.02282 0.00964 0.00558 0.00190 95 9 H 1S -0.00424 -0.00169 0.00025 -0.00050 -0.00001 96 2S -0.01393 -0.00404 -0.00097 -0.00126 -0.00037 97 10 H 1S -0.00030 -0.00006 -0.00003 -0.00078 0.00000 98 2S -0.00199 -0.00055 -0.00005 -0.00034 0.00002 99 11 H 1S 0.00006 0.00002 -0.00001 0.00001 0.00000 100 2S 0.00060 0.00004 -0.00010 0.00138 0.00000 101 12 H 1S 0.00017 0.00002 0.00035 0.00000 0.00000 102 2S 0.00210 0.00014 0.00336 0.00004 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 -0.00001 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 -0.00003 0.00001 0.00000 0.00000 109 3PX -0.00001 -0.00001 0.00002 0.00001 0.00000 110 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 3PZ -0.00002 -0.00005 0.00000 -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 C 1S 0.00001 0.00003 0.00001 0.00000 0.00000 119 2S -0.00013 -0.00074 -0.00020 -0.00010 0.00000 120 2PX -0.00110 -0.00189 -0.00073 -0.00012 0.00000 121 2PY -0.00008 0.00003 0.00001 0.00004 0.00000 122 2PZ -0.00003 -0.00007 -0.00001 0.00019 0.00000 123 3S -0.00230 -0.00420 -0.00226 -0.00046 0.00000 124 3PX -0.00084 -0.00038 -0.00098 -0.00002 0.00003 125 3PY -0.00059 0.00157 -0.00009 0.00024 -0.00005 126 3PZ -0.00015 -0.00016 -0.00012 0.00074 0.00000 127 4XX 0.00000 0.00015 0.00000 0.00001 0.00000 128 4YY 0.00001 -0.00009 0.00002 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 130 4XY -0.00001 0.00001 0.00001 0.00000 0.00000 131 4XZ -0.00001 -0.00001 0.00000 0.00002 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00008 0.00031 0.00001 0.00000 0.00000 134 2S -0.00153 -0.00487 -0.00008 -0.00008 0.00002 135 2PX -0.00109 -0.00251 -0.00022 -0.00006 0.00014 136 2PY 0.00003 0.00007 -0.00019 0.00000 0.00000 137 2PZ -0.00009 -0.00020 0.00000 -0.00023 0.00001 138 3S -0.00176 -0.01509 -0.00035 -0.00070 0.00025 139 3PX 0.00010 0.00100 -0.00008 0.00023 0.00048 140 3PY 0.00019 0.00029 0.00000 0.00002 -0.00001 141 3PZ -0.00008 -0.00045 -0.00001 0.00044 0.00003 142 4XX -0.00003 0.00047 0.00002 0.00004 0.00000 143 4YY -0.00002 -0.00010 0.00000 -0.00001 0.00000 144 4ZZ 0.00007 -0.00003 0.00000 -0.00001 0.00000 145 4XY 0.00001 0.00001 -0.00005 0.00000 0.00000 146 4XZ -0.00001 -0.00003 0.00000 0.00002 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S -0.00004 -0.00006 0.00000 -0.00001 0.00000 150 17 H 1S 0.00003 0.00003 -0.00002 -0.00001 0.00000 151 2S 0.00016 0.00085 -0.00030 0.00070 0.00001 152 18 H 1S 0.00009 -0.00024 -0.00002 -0.00035 0.00000 153 2S 0.00185 0.00161 0.00014 -0.00018 -0.00007 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00000 0.00000 0.00000 156 20 H 1S 0.00005 0.00008 0.00003 0.00007 0.00000 157 2S 0.00103 0.00083 0.00035 0.00211 0.00000 158 21 H 1S 0.00001 -0.00001 0.00001 0.00003 0.00000 159 2S 0.00012 -0.00032 0.00025 0.00075 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00003 0.00010 0.00002 -0.00002 0.00000 166 3PX 0.00011 0.00029 0.00007 -0.00004 0.00000 167 3PY 0.00006 0.00015 0.00001 0.00001 0.00000 168 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00003 0.00008 0.00001 0.00000 0.00000 178 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 180 3S 0.00009 0.00053 0.00006 -0.00004 0.00000 181 3PX 0.00050 0.00131 0.00016 0.00000 0.00000 182 3PY -0.00007 -0.00011 -0.00001 -0.00001 0.00000 183 3PZ -0.00009 -0.00013 -0.00001 0.00011 0.00000 184 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00088 27 4ZZ 0.00000 0.00081 28 4XY 0.00000 0.00000 0.00146 29 4XZ 0.00000 0.00000 0.00000 0.00054 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 31 3 C 1S 0.00000 0.00000 -0.00005 -0.00003 -0.00001 32 2S -0.00025 -0.00002 0.00073 0.00058 0.00021 33 2PX -0.00043 -0.00003 0.00092 0.00070 0.00056 34 2PY -0.00010 0.00001 0.00001 0.00047 0.00000 35 2PZ -0.00012 -0.00009 0.00058 0.00000 0.00000 36 3S -0.00058 -0.00022 0.00052 0.00021 0.00010 37 3PX -0.00057 0.00029 0.00011 0.00006 0.00014 38 3PY -0.00044 -0.00014 0.00004 0.00007 0.00004 39 3PZ -0.00018 -0.00034 0.00015 0.00013 0.00005 40 4XX -0.00004 -0.00004 -0.00001 0.00002 -0.00007 41 4YY 0.00002 0.00000 0.00000 -0.00004 0.00000 42 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 44 4XZ -0.00001 0.00000 0.00000 0.00001 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 0.00000 0.00001 0.00000 48 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00006 0.00000 0.00007 0.00000 51 3S -0.00007 0.00019 0.00000 0.00006 0.00001 52 3PX -0.00002 0.00012 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00003 0.00000 0.00002 54 3PZ -0.00009 0.00043 -0.00001 0.00020 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00002 0.00002 0.00000 -0.00001 -0.00003 67 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 68 3PY 0.00003 -0.00001 0.00000 -0.00002 0.00002 69 3PZ -0.00002 0.00002 -0.00002 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00002 0.00000 0.00001 78 2PX 0.00003 0.00000 0.00005 0.00000 0.00002 79 2PY 0.00003 0.00000 0.00006 0.00000 0.00002 80 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 81 3S 0.00006 0.00000 0.00017 0.00000 0.00005 82 3PX 0.00005 0.00000 0.00006 0.00000 0.00007 83 3PY 0.00008 0.00000 0.00015 0.00001 0.00004 84 3PZ 0.00001 0.00001 0.00006 -0.00001 -0.00002 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00002 0.00000 0.00007 0.00000 0.00002 92 2S -0.00018 0.00013 0.00031 0.00000 0.00008 93 8 H 1S -0.00054 -0.00053 0.00309 0.00102 0.00080 94 2S -0.00079 -0.00009 0.00068 0.00016 0.00017 95 9 H 1S 0.00006 0.00000 0.00004 -0.00001 0.00001 96 2S 0.00069 -0.00007 0.00013 -0.00005 0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 -0.00002 0.00000 -0.00001 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00002 -0.00001 -0.00005 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 125 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX -0.00001 -0.00001 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S -0.00006 0.00002 0.00000 0.00000 0.00000 139 3PX -0.00011 -0.00010 0.00000 0.00001 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S -0.00001 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00005 -0.00001 -0.00002 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05302 32 2S -0.01117 0.30960 33 2PX 0.00000 0.00000 0.38960 34 2PY 0.00000 0.00000 0.00000 0.41077 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38511 36 3S -0.04060 0.24168 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09083 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09050 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09718 40 4XX -0.00109 -0.00495 0.00000 0.00000 0.00000 41 4YY -0.00138 0.00067 0.00000 0.00000 0.00000 42 4ZZ -0.00108 -0.00492 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00012 0.00000 -0.00013 -0.00091 47 2S -0.00013 0.00326 0.00011 0.00256 0.01933 48 2PX 0.00000 0.00007 0.00050 0.00004 0.00034 49 2PY -0.00010 0.00236 0.00006 -0.00070 0.00991 50 2PZ -0.00094 0.02108 0.00036 0.00986 0.05980 51 3S 0.00063 0.00252 0.00023 0.00562 0.02730 52 3PX 0.00000 0.00004 0.00120 0.00002 0.00026 53 3PY -0.00022 0.00198 0.00009 0.00006 0.00641 54 3PZ -0.00064 0.01612 0.00000 0.00566 0.02755 55 4XX 0.00000 -0.00023 0.00000 -0.00003 -0.00056 56 4YY 0.00000 -0.00017 0.00000 -0.00001 -0.00042 57 4ZZ -0.00007 0.00193 0.00004 0.00092 0.00137 58 4XY 0.00000 0.00000 0.00005 0.00000 0.00001 59 4XZ 0.00000 0.00002 0.00100 0.00001 0.00003 60 4YZ -0.00003 0.00061 0.00001 0.00016 0.00121 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 0.00000 -0.00009 -0.00005 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00012 0.00000 -0.00029 -0.00022 65 2PZ 0.00000 -0.00006 0.00000 -0.00006 -0.00007 66 3S -0.00001 -0.00067 -0.00002 -0.00320 -0.00056 67 3PX 0.00000 0.00000 -0.00022 -0.00001 0.00000 68 3PY 0.00007 -0.00183 -0.00001 -0.00407 -0.00221 69 3PZ 0.00000 -0.00081 0.00000 -0.00057 -0.00049 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00003 0.00004 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00005 0.00000 -0.00013 0.00000 78 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 79 2PY 0.00000 -0.00013 0.00000 -0.00027 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S 0.00012 -0.00075 0.00000 -0.00063 0.00000 82 3PX 0.00000 0.00000 -0.00078 0.00000 0.00000 83 3PY 0.00017 -0.00016 0.00000 0.00301 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00025 0.00017 0.00008 93 8 H 1S 0.00000 -0.00009 -0.00038 0.00000 -0.00010 94 2S 0.00015 -0.00190 -0.00682 0.00001 -0.00199 95 9 H 1S -0.00180 0.02859 0.00005 0.09911 0.00004 96 2S -0.00126 0.01167 0.00006 0.06379 0.00006 97 10 H 1S 0.00000 -0.00014 -0.00007 0.00000 -0.00040 98 2S 0.00014 -0.00251 -0.00117 -0.00002 -0.00595 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00009 0.00001 0.00014 0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00003 0.00000 0.00008 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 0.00000 0.00003 0.00015 0.00002 0.00000 109 3PX 0.00000 0.00002 0.00006 0.00000 -0.00001 110 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 111 3PZ 0.00000 0.00001 0.00005 0.00001 0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 120 2PX 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 121 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 122 2PZ 0.00000 -0.00002 -0.00004 -0.00002 0.00000 123 3S -0.00002 -0.00116 -0.00075 -0.00358 0.00056 124 3PX 0.00000 -0.00030 -0.00002 -0.00022 -0.00024 125 3PY 0.00006 -0.00205 -0.00145 -0.00400 -0.00028 126 3PZ -0.00001 -0.00028 -0.00020 -0.00019 -0.00022 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 133 15 C 1S 0.00000 -0.00014 -0.00074 -0.00013 -0.00026 134 2S -0.00015 0.00360 0.01635 0.00259 0.00619 135 2PX -0.00062 0.01281 0.02419 0.00723 0.01615 136 2PY -0.00012 0.00261 0.00847 -0.00075 0.00306 137 2PZ -0.00033 0.00689 0.01974 0.00302 0.00167 138 3S 0.00087 0.00421 0.02068 0.00534 0.00281 139 3PX 0.00004 0.00380 0.00413 0.00360 0.01038 140 3PY -0.00021 0.00122 0.00515 0.00112 0.00267 141 3PZ -0.00008 0.00596 0.01143 0.00177 -0.00111 142 4XX -0.00004 0.00097 -0.00050 0.00050 0.00128 143 4YY 0.00000 -0.00020 -0.00036 -0.00001 -0.00014 144 4ZZ 0.00000 -0.00012 -0.00010 0.00005 -0.00030 145 4XY -0.00002 0.00041 0.00056 0.00013 0.00038 146 4XZ -0.00005 0.00104 0.00161 0.00044 0.00002 147 4YZ -0.00001 0.00016 0.00028 0.00006 0.00002 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00008 0.00010 0.00014 0.00014 152 18 H 1S 0.00000 -0.00015 -0.00022 0.00000 -0.00042 153 2S 0.00021 -0.00279 -0.00303 -0.00001 -0.00676 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 H 1S 0.00000 -0.00013 -0.00011 0.00000 -0.00036 157 2S 0.00016 -0.00282 -0.00274 -0.00003 -0.00481 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00008 0.00006 0.00012 0.00012 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 167 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 177 2PX 0.00000 -0.00003 -0.00020 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 180 3S 0.00001 -0.00047 -0.00202 0.00000 0.00006 181 3PX 0.00005 -0.00163 -0.00558 -0.00006 -0.00004 182 3PY 0.00000 -0.00003 -0.00005 -0.00006 -0.00001 183 3PZ 0.00001 -0.00012 -0.00043 -0.00001 0.00031 184 4XX 0.00000 0.00001 0.00009 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.37845 37 3PX 0.00000 0.07330 38 3PY 0.00000 0.00000 0.08221 39 3PZ 0.00000 0.00000 0.00000 0.08421 40 4XX -0.00405 0.00000 0.00000 0.00000 0.00139 41 4YY 0.00227 0.00000 0.00000 0.00000 -0.00022 42 4ZZ -0.00482 0.00000 0.00000 0.00000 -0.00001 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00007 -0.00001 -0.00035 -0.00113 0.00000 47 2S 0.00228 0.00005 0.00281 0.01502 -0.00024 48 2PX -0.00007 0.00285 -0.00002 0.00034 0.00000 49 2PY 0.00181 0.00004 -0.00164 0.00727 -0.00002 50 2PZ 0.02077 0.00013 0.00296 0.02281 -0.00062 51 3S -0.01106 0.00011 0.00337 0.02166 -0.00091 52 3PX -0.00018 0.00375 -0.00002 0.00031 -0.00001 53 3PY 0.00260 0.00007 -0.00248 0.00545 -0.00019 54 3PZ -0.00024 -0.00008 -0.00064 0.00967 -0.00112 55 4XX -0.00091 -0.00001 0.00001 -0.00106 0.00001 56 4YY -0.00036 0.00000 -0.00029 -0.00064 0.00000 57 4ZZ 0.00262 0.00002 0.00048 0.00096 -0.00001 58 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 59 4XZ 0.00001 0.00049 0.00000 0.00001 0.00000 60 4YZ 0.00026 0.00000 0.00033 0.00022 -0.00001 61 5 C 1S 0.00002 0.00000 0.00007 0.00004 0.00000 62 2S -0.00027 0.00000 -0.00095 -0.00072 0.00000 63 2PX 0.00001 -0.00044 0.00000 -0.00002 0.00000 64 2PY -0.00105 -0.00002 -0.00103 -0.00264 0.00000 65 2PZ 0.00042 0.00000 0.00224 -0.00064 0.00000 66 3S -0.00149 -0.00002 -0.00686 -0.00185 -0.00008 67 3PX 0.00004 -0.00155 0.00001 -0.00004 0.00000 68 3PY -0.00296 -0.00004 -0.00366 -0.00542 -0.00007 69 3PZ 0.00125 0.00001 0.00289 -0.00067 -0.00005 70 4XX 0.00000 0.00000 -0.00007 0.00007 0.00000 71 4YY 0.00001 0.00000 0.00003 -0.00002 0.00000 72 4ZZ 0.00001 0.00000 0.00011 -0.00003 0.00000 73 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00005 0.00000 0.00004 0.00012 0.00000 76 6 C 1S 0.00012 0.00000 0.00017 0.00000 0.00000 77 2S -0.00075 0.00000 -0.00016 0.00000 0.00000 78 2PX 0.00000 -0.00078 0.00000 0.00000 0.00000 79 2PY -0.00063 0.00000 0.00301 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 81 3S -0.00207 0.00000 0.00292 0.00000 -0.00003 82 3PX 0.00000 -0.00264 0.00000 0.00000 0.00000 83 3PY 0.00292 0.00000 0.01072 0.00000 -0.00008 84 3PZ 0.00000 0.00000 0.00000 -0.00153 0.00000 85 4XX -0.00003 0.00000 -0.00008 0.00000 0.00000 86 4YY 0.00001 0.00000 -0.00007 0.00000 0.00000 87 4ZZ -0.00001 0.00000 -0.00005 0.00000 0.00000 88 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 91 7 H 1S 0.00008 0.00015 0.00004 0.00005 0.00000 92 2S 0.00125 0.00184 0.00093 0.00060 0.00001 93 8 H 1S -0.00267 -0.00306 -0.00001 -0.00071 0.00003 94 2S -0.00980 -0.01162 -0.00001 -0.00320 0.00022 95 9 H 1S 0.04018 0.00006 0.05107 0.00004 -0.00104 96 2S 0.02261 0.00006 0.04847 0.00004 -0.00253 97 10 H 1S -0.00181 0.00006 0.00006 -0.00257 0.00000 98 2S -0.00646 -0.00099 0.00010 -0.00928 0.00016 99 11 H 1S 0.00001 -0.00003 -0.00008 0.00013 0.00000 100 2S 0.00036 -0.00009 -0.00001 0.00093 0.00000 101 12 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 102 2S 0.00020 0.00000 -0.00026 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00003 0.00003 -0.00002 -0.00001 0.00000 105 2PX 0.00014 0.00000 0.00001 -0.00005 0.00000 106 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 107 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 108 3S 0.00023 0.00050 -0.00004 -0.00006 0.00000 109 3PX -0.00007 -0.00005 -0.00031 -0.00012 -0.00001 110 3PY -0.00047 0.00022 0.00000 0.00002 -0.00001 111 3PZ 0.00020 0.00018 0.00007 0.00035 0.00000 112 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 113 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 114 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 115 4XY -0.00001 -0.00002 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 C 1S 0.00001 0.00003 0.00003 0.00002 0.00000 119 2S -0.00068 -0.00073 -0.00102 -0.00035 0.00000 120 2PX 0.00020 -0.00013 0.00095 -0.00020 0.00000 121 2PY -0.00193 -0.00168 -0.00096 -0.00144 -0.00001 122 2PZ -0.00034 -0.00070 0.00041 0.00001 0.00000 123 3S -0.00200 -0.00097 -0.00490 0.00077 0.00004 124 3PX -0.00126 0.00002 -0.00048 -0.00077 -0.00002 125 3PY -0.00616 -0.00214 -0.00342 -0.00195 -0.00024 126 3PZ -0.00078 -0.00106 0.00039 -0.00087 0.00004 127 4XX -0.00003 0.00002 0.00004 0.00003 0.00000 128 4YY 0.00001 -0.00007 0.00002 -0.00004 0.00000 129 4ZZ 0.00003 0.00005 -0.00004 0.00002 0.00000 130 4XY 0.00005 0.00003 0.00009 0.00003 0.00000 131 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 132 4YZ 0.00006 0.00007 0.00005 -0.00002 0.00000 133 15 C 1S 0.00029 -0.00042 -0.00011 -0.00048 -0.00003 134 2S 0.00341 0.01006 0.00253 0.00591 0.00088 135 2PX 0.01644 0.00619 0.00450 0.00983 -0.00013 136 2PY 0.00295 0.00561 -0.00121 0.00324 0.00044 137 2PZ 0.01302 0.01121 0.00284 -0.00312 0.00081 138 3S -0.01247 0.00918 0.00187 0.00082 0.00149 139 3PX -0.00509 -0.00099 0.00088 0.00592 0.00040 140 3PY 0.00221 0.00480 -0.00090 0.00305 0.00032 141 3PZ 0.00690 0.00749 0.00096 -0.00239 0.00057 142 4XX 0.00407 -0.00025 0.00099 0.00150 0.00004 143 4YY -0.00077 -0.00034 -0.00031 -0.00043 -0.00004 144 4ZZ -0.00212 -0.00017 -0.00054 -0.00073 -0.00002 145 4XY 0.00022 0.00004 0.00023 0.00014 -0.00003 146 4XZ 0.00091 0.00018 0.00020 -0.00006 -0.00008 147 4YZ 0.00011 0.00012 0.00007 0.00000 0.00000 148 16 H 1S 0.00006 0.00000 0.00005 -0.00002 0.00000 149 2S 0.00181 0.00033 0.00087 -0.00049 0.00000 150 17 H 1S 0.00007 0.00011 -0.00004 0.00008 0.00000 151 2S 0.00085 0.00083 0.00003 0.00088 0.00001 152 18 H 1S -0.00494 -0.00206 -0.00019 -0.00281 0.00000 153 2S -0.02150 -0.00592 -0.00056 -0.01279 -0.00012 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00021 -0.00012 -0.00009 0.00000 0.00000 156 20 H 1S -0.00123 0.00007 0.00007 -0.00310 0.00001 157 2S -0.00922 -0.00259 -0.00002 -0.00718 0.00028 158 21 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 159 2S 0.00020 0.00001 -0.00016 0.00105 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 162 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 163 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 164 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 165 3S -0.00045 -0.00013 -0.00030 -0.00006 0.00000 166 3PX -0.00016 0.00021 -0.00051 0.00001 0.00000 167 3PY -0.00023 0.00057 -0.00007 0.00003 0.00000 168 3PZ -0.00002 -0.00001 -0.00006 0.00008 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 172 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 176 2S 0.00037 0.00047 0.00010 -0.00006 0.00000 177 2PX -0.00311 -0.00311 -0.00023 -0.00019 0.00002 178 2PY -0.00008 0.00014 -0.00009 -0.00001 0.00000 179 2PZ -0.00049 -0.00014 -0.00004 0.00064 0.00000 180 3S 0.00024 -0.00001 0.00035 -0.00020 0.00004 181 3PX -0.01734 -0.01126 -0.00090 -0.00063 0.00061 182 3PY -0.00038 0.00047 -0.00036 -0.00006 -0.00001 183 3PZ -0.00263 -0.00075 -0.00016 0.00381 0.00002 184 4XX -0.00008 0.00039 0.00000 0.00001 0.00001 185 4YY 0.00012 -0.00014 0.00000 0.00002 0.00000 186 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 187 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 188 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00024 0.00144 43 4XY 0.00000 0.00000 0.00068 44 4XZ 0.00000 0.00000 0.00000 0.00116 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 46 4 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00003 47 2S -0.00022 0.00203 0.00000 0.00002 0.00057 48 2PX 0.00000 0.00004 0.00004 0.00103 0.00001 49 2PY -0.00001 0.00101 0.00000 0.00001 0.00017 50 2PZ -0.00029 0.00094 0.00001 0.00003 0.00131 51 3S -0.00125 0.00358 0.00000 0.00002 0.00036 52 3PX 0.00000 0.00002 0.00004 0.00068 0.00000 53 3PY -0.00023 0.00076 0.00000 0.00000 0.00022 54 3PZ -0.00073 0.00106 0.00000 0.00001 0.00026 55 4XX 0.00000 0.00001 0.00000 0.00000 -0.00002 56 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 57 4ZZ -0.00006 0.00001 0.00000 0.00000 -0.00001 58 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 59 4XZ 0.00000 -0.00001 0.00002 -0.00013 0.00000 60 4YZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00000 0.00000 0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00005 -0.00001 0.00000 0.00000 0.00006 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 3S 0.00026 -0.00003 0.00000 0.00000 0.00007 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00052 -0.00031 0.00000 0.00000 0.00019 69 3PZ 0.00001 0.00003 0.00000 0.00000 0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 83 3PY -0.00007 -0.00005 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 94 2S -0.00021 0.00020 0.00000 -0.00005 0.00000 95 9 H 1S 0.00772 -0.00109 0.00001 0.00000 0.00001 96 2S 0.00694 -0.00278 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 98 2S -0.00015 0.00020 0.00000 0.00022 -0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00001 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00029 -0.00015 0.00004 0.00000 0.00003 124 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 125 3PY 0.00047 -0.00007 0.00011 -0.00002 0.00005 126 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 134 2S -0.00021 -0.00001 0.00044 0.00112 0.00018 135 2PX -0.00042 -0.00012 0.00050 0.00113 0.00036 136 2PY -0.00001 0.00014 0.00011 0.00050 0.00005 137 2PZ -0.00005 -0.00024 0.00050 0.00007 0.00005 138 3S -0.00105 0.00022 0.00026 0.00070 0.00007 139 3PX -0.00080 0.00014 0.00004 0.00011 0.00011 140 3PY -0.00017 -0.00001 0.00013 0.00016 0.00004 141 3PZ -0.00021 -0.00039 0.00013 -0.00004 0.00000 142 4XX -0.00002 -0.00006 -0.00003 -0.00008 0.00002 143 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 144 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 145 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 146 4XZ -0.00001 0.00000 0.00005 0.00004 0.00000 147 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S -0.00002 0.00001 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 153 2S -0.00018 0.00070 -0.00001 0.00002 -0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00004 0.00000 0.00006 0.00000 157 2S -0.00011 0.00000 0.00000 0.00027 -0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 181 3PX -0.00004 -0.00003 -0.00002 -0.00003 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05154 47 2S -0.01178 0.30601 48 2PX 0.00000 0.00000 0.41274 49 2PY 0.00000 0.00000 0.00000 0.38133 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38502 51 3S -0.03454 0.23235 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10595 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09981 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10523 55 4XX -0.00143 0.00059 0.00000 0.00000 0.00000 56 4YY -0.00122 -0.00370 0.00000 0.00000 0.00000 57 4ZZ -0.00126 -0.00293 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00014 0.00000 -0.00107 0.00000 62 2S -0.00014 0.00366 0.00000 0.02287 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.00107 0.02287 0.00000 0.07807 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00092 66 3S 0.00015 0.00353 0.00000 0.02851 0.00000 67 3PX 0.00000 0.00000 -0.00044 0.00000 0.00000 68 3PY -0.00142 0.01970 0.00000 0.03463 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00067 70 4XX 0.00000 -0.00025 0.00000 -0.00059 0.00000 71 4YY -0.00011 0.00255 0.00000 0.00259 0.00000 72 4ZZ 0.00000 -0.00022 0.00000 -0.00066 0.00000 73 4XY 0.00000 0.00000 0.00116 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 0.00000 -0.00012 -0.00006 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.00009 0.00000 -0.00029 -0.00006 80 2PZ 0.00000 -0.00005 0.00000 -0.00022 -0.00007 81 3S 0.00002 -0.00027 0.00001 -0.00105 0.00042 82 3PX 0.00000 0.00000 -0.00044 -0.00002 0.00000 83 3PY 0.00007 -0.00095 0.00000 -0.00103 0.00224 84 3PZ 0.00004 -0.00072 -0.00002 -0.00264 -0.00064 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00001 0.00000 0.00005 0.00000 87 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00000 0.00006 0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00007 0.00008 0.00002 0.00029 95 9 H 1S 0.00000 -0.00011 0.00000 -0.00026 -0.00021 96 2S 0.00011 -0.00184 -0.00003 -0.00404 -0.00343 97 10 H 1S -0.00173 0.02848 0.06036 0.01178 0.02603 98 2S -0.00073 0.01184 0.03894 0.00708 0.01701 99 11 H 1S 0.00000 -0.00011 -0.00010 -0.00033 -0.00004 100 2S 0.00011 -0.00187 -0.00153 -0.00473 -0.00040 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00007 0.00000 0.00031 0.00005 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 0.00000 -0.00002 -0.00012 -0.00001 0.00003 109 3PX 0.00000 0.00004 0.00017 0.00002 0.00002 110 3PY 0.00000 0.00001 0.00003 0.00000 0.00001 111 3PZ 0.00000 -0.00003 -0.00020 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 120 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 121 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 122 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 123 3S 0.00001 -0.00042 0.00011 -0.00009 -0.00122 124 3PX 0.00000 -0.00001 0.00002 -0.00022 -0.00004 125 3PY 0.00000 -0.00008 -0.00018 0.00003 -0.00052 126 3PZ 0.00001 -0.00040 0.00011 0.00003 -0.00075 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00003 -0.00004 0.00000 -0.00013 135 2PX 0.00000 -0.00004 -0.00002 0.00000 -0.00019 136 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 137 2PZ 0.00000 -0.00012 -0.00008 0.00000 -0.00035 138 3S 0.00004 -0.00036 -0.00095 0.00000 -0.00017 139 3PX 0.00004 -0.00067 -0.00014 0.00000 -0.00257 140 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 141 3PZ 0.00013 -0.00092 -0.00089 0.00000 -0.00009 142 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00008 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00001 0.00000 0.00000 0.00004 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00017 -0.00001 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00008 0.00002 0.00001 0.00037 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00172 0.02780 0.06912 0.01235 0.01680 157 2S -0.00049 0.00882 0.04309 0.00724 0.01081 158 21 H 1S 0.00000 -0.00012 -0.00010 -0.00032 -0.00001 159 2S 0.00013 -0.00218 -0.00156 -0.00464 -0.00007 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00001 166 3PX 0.00000 0.00001 0.00000 -0.00001 0.00002 167 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 168 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00003 -0.00009 0.00000 -0.00013 181 3PX 0.00000 -0.00013 -0.00012 -0.00001 -0.00020 182 3PY 0.00000 -0.00001 0.00000 -0.00001 -0.00002 183 3PZ 0.00000 -0.00007 -0.00017 -0.00001 0.00004 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.30554 52 3PX 0.00000 0.08490 53 3PY 0.00000 0.00000 0.08706 54 3PZ 0.00000 0.00000 0.00000 0.09967 55 4XX 0.00046 0.00000 0.00000 0.00000 0.00112 56 4YY -0.00280 0.00000 0.00000 0.00000 -0.00013 57 4ZZ -0.00138 0.00000 0.00000 0.00000 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00015 0.00000 -0.00142 0.00000 0.00000 62 2S 0.00353 0.00000 0.01970 0.00000 -0.00025 63 2PX 0.00000 -0.00044 0.00000 0.00000 0.00000 64 2PY 0.02851 0.00000 0.03463 0.00000 -0.00059 65 2PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 66 3S -0.00164 0.00000 0.02031 0.00000 -0.00114 67 3PX 0.00000 -0.00116 0.00000 0.00000 0.00000 68 3PY 0.02031 0.00000 0.01510 0.00000 -0.00116 69 3PZ 0.00000 0.00000 0.00000 -0.00406 0.00000 70 4XX -0.00114 0.00000 -0.00116 0.00000 0.00001 71 4YY 0.00372 0.00000 0.00191 0.00000 -0.00001 72 4ZZ -0.00103 0.00000 -0.00168 0.00000 0.00000 73 4XY 0.00000 0.00074 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00074 0.00000 76 6 C 1S -0.00001 0.00000 0.00007 0.00000 0.00000 77 2S -0.00067 0.00000 -0.00183 -0.00081 0.00000 78 2PX -0.00002 -0.00022 -0.00001 0.00000 0.00000 79 2PY -0.00320 -0.00001 -0.00407 -0.00057 0.00000 80 2PZ -0.00056 0.00000 -0.00221 -0.00049 0.00000 81 3S -0.00149 0.00004 -0.00296 0.00125 0.00000 82 3PX -0.00002 -0.00155 -0.00004 0.00001 0.00000 83 3PY -0.00686 0.00001 -0.00366 0.00289 -0.00007 84 3PZ -0.00185 -0.00004 -0.00542 -0.00067 0.00007 85 4XX -0.00008 0.00000 -0.00007 -0.00005 0.00000 86 4YY 0.00026 0.00000 0.00052 0.00001 0.00000 87 4ZZ -0.00003 0.00000 -0.00031 0.00003 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00007 0.00000 0.00019 0.00002 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 -0.00004 0.00002 -0.00012 0.00000 93 8 H 1S 0.00005 -0.00005 0.00001 0.00017 0.00000 94 2S 0.00077 0.00000 0.00016 0.00195 -0.00001 95 9 H 1S -0.00331 -0.00001 -0.00080 -0.00233 0.00000 96 2S -0.01200 -0.00002 -0.00500 -0.00776 -0.00005 97 10 H 1S 0.03145 0.03750 0.00802 0.01756 0.00213 98 2S 0.00443 0.03796 0.00728 0.01775 0.00219 99 11 H 1S -0.00150 -0.00063 -0.00247 -0.00056 0.00000 100 2S -0.00509 -0.00264 -0.00784 -0.00109 0.00007 101 12 H 1S 0.00008 0.00000 0.00025 0.00001 0.00000 102 2S 0.00119 0.00000 0.00300 0.00021 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 -0.00007 0.00001 0.00004 0.00000 105 2PX 0.00003 -0.00007 -0.00001 0.00007 0.00000 106 2PY 0.00003 0.00000 0.00000 0.00002 0.00000 107 2PZ -0.00008 -0.00011 0.00002 0.00000 0.00000 108 3S 0.00011 -0.00059 -0.00003 0.00023 0.00000 109 3PX 0.00057 0.00049 0.00008 0.00033 0.00000 110 3PY 0.00015 0.00001 -0.00003 0.00018 0.00000 111 3PZ -0.00021 -0.00060 0.00010 -0.00007 0.00000 112 4XX 0.00002 0.00002 0.00000 0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00001 0.00000 0.00000 0.00002 0.00000 119 2S -0.00038 -0.00005 -0.00004 -0.00028 0.00000 120 2PX -0.00029 0.00000 -0.00012 -0.00023 0.00000 121 2PY -0.00028 0.00000 0.00005 -0.00039 0.00000 122 2PZ -0.00036 -0.00009 -0.00031 -0.00012 0.00000 123 3S -0.00483 0.00014 -0.00036 -0.00483 0.00003 124 3PX -0.00048 -0.00007 -0.00069 -0.00011 0.00001 125 3PY -0.00144 -0.00039 -0.00008 -0.00140 0.00001 126 3PZ -0.00193 0.00011 -0.00021 -0.00141 0.00003 127 4XX 0.00001 0.00000 -0.00002 0.00004 0.00000 128 4YY 0.00000 0.00000 0.00003 -0.00004 0.00000 129 4ZZ 0.00002 0.00001 -0.00002 0.00001 0.00000 130 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 131 4XZ -0.00002 0.00000 -0.00001 -0.00002 0.00000 132 4YZ -0.00001 0.00000 0.00001 -0.00003 0.00000 133 15 C 1S 0.00002 0.00005 0.00000 0.00009 0.00000 134 2S -0.00047 -0.00040 0.00000 -0.00174 0.00000 135 2PX -0.00065 -0.00004 0.00000 -0.00177 0.00000 136 2PY 0.00000 0.00000 0.00018 0.00000 0.00000 137 2PZ -0.00211 0.00028 0.00000 -0.00448 0.00000 138 3S 0.00093 -0.00216 0.00000 0.00047 0.00002 139 3PX -0.00126 0.00039 0.00000 -0.00288 0.00004 140 3PY 0.00000 0.00000 0.00076 0.00000 0.00000 141 3PZ -0.00280 -0.00044 0.00000 -0.00161 -0.00003 142 4XX -0.00005 0.00002 0.00000 -0.00048 0.00000 143 4YY -0.00010 -0.00002 0.00000 -0.00011 0.00000 144 4ZZ 0.00032 0.00001 0.00000 0.00100 0.00000 145 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 146 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 147 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 148 16 H 1S -0.00015 -0.00015 0.00001 0.00000 0.00000 149 2S -0.00135 0.00045 -0.00008 -0.00003 0.00001 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00013 0.00002 0.00000 -0.00004 0.00000 152 18 H 1S 0.00007 -0.00002 0.00001 0.00030 0.00000 153 2S 0.00128 -0.00003 0.00007 0.00399 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00004 0.00006 0.00001 0.00003 0.00000 156 20 H 1S 0.03413 0.04414 0.00779 0.01169 0.00318 157 2S 0.00505 0.04178 0.00616 0.01005 0.00316 158 21 H 1S -0.00213 -0.00074 -0.00261 -0.00025 0.00000 159 2S -0.00751 -0.00279 -0.00824 -0.00008 0.00006 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 0.00001 0.00001 0.00001 0.00000 162 2PX 0.00003 0.00000 -0.00002 0.00001 0.00000 163 2PY 0.00000 -0.00003 -0.00001 0.00003 0.00000 164 2PZ 0.00000 0.00002 -0.00002 -0.00002 0.00000 165 3S 0.00016 0.00005 -0.00003 0.00027 0.00000 166 3PX 0.00043 -0.00001 -0.00031 0.00014 0.00000 167 3PY 0.00007 -0.00028 -0.00005 0.00031 0.00000 168 3PZ 0.00010 0.00022 -0.00014 -0.00010 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00001 0.00001 0.00000 0.00000 0.00000 176 2S -0.00014 -0.00011 -0.00001 -0.00007 0.00000 177 2PX 0.00001 -0.00006 -0.00006 0.00035 0.00000 178 2PY 0.00004 0.00005 -0.00002 -0.00003 0.00000 179 2PZ 0.00002 -0.00021 -0.00008 0.00048 0.00000 180 3S -0.00141 -0.00082 -0.00003 -0.00123 0.00001 181 3PX 0.00026 -0.00024 -0.00027 0.00191 0.00002 182 3PY 0.00023 0.00019 -0.00018 -0.00021 0.00000 183 3PZ 0.00018 -0.00104 -0.00039 0.00209 0.00001 184 4XX -0.00001 -0.00001 -0.00001 0.00002 0.00000 185 4YY 0.00002 0.00001 0.00000 -0.00001 0.00000 186 4ZZ 0.00001 0.00001 0.00000 0.00004 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00002 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 56 57 58 59 60 56 4YY 0.00123 57 4ZZ -0.00010 0.00093 58 4XY 0.00000 0.00000 0.00093 59 4XZ 0.00000 0.00000 0.00000 0.00129 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 61 5 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 62 2S 0.00255 -0.00022 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00116 0.00000 0.00000 64 2PY 0.00259 -0.00066 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00104 66 3S 0.00372 -0.00103 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00074 0.00000 0.00000 68 3PY 0.00191 -0.00168 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00074 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY -0.00001 -0.00002 0.00000 0.00000 0.00000 72 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00016 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00001 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 0.00000 0.00000 0.00000 0.00003 80 2PZ 0.00001 0.00000 0.00000 0.00000 0.00004 81 3S 0.00001 0.00001 0.00000 0.00000 0.00005 82 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 83 3PY 0.00003 0.00011 0.00000 0.00000 0.00004 84 3PZ -0.00002 -0.00003 0.00000 0.00000 0.00012 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 95 9 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00005 96 2S 0.00064 -0.00038 0.00000 0.00000 0.00015 97 10 H 1S -0.00083 -0.00027 0.00136 0.00277 0.00066 98 2S -0.00133 -0.00015 0.00031 0.00062 0.00013 99 11 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 100 2S -0.00009 0.00012 0.00023 -0.00002 0.00008 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 -0.00004 -0.00001 -0.00001 0.00001 124 3PX -0.00001 0.00001 0.00000 0.00000 -0.00001 125 3PY 0.00003 -0.00005 0.00001 0.00001 0.00000 126 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00001 0.00000 0.00001 0.00000 135 2PX 0.00000 0.00002 0.00000 0.00002 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00003 0.00000 0.00005 0.00000 138 3S -0.00007 0.00013 0.00000 0.00011 0.00000 139 3PX -0.00003 0.00005 0.00000 0.00003 0.00000 140 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00003 141 3PZ -0.00008 0.00020 0.00000 0.00018 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00087 -0.00067 0.00163 0.00209 0.00044 157 2S -0.00135 -0.00107 0.00036 0.00050 0.00008 158 21 H 1S 0.00002 0.00000 0.00005 0.00000 0.00001 159 2S -0.00014 0.00014 0.00024 -0.00001 0.00005 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 181 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05154 62 2S -0.01178 0.30601 63 2PX 0.00000 0.00000 0.41274 64 2PY 0.00000 0.00000 0.00000 0.38133 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.38502 66 3S -0.03454 0.23235 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10595 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09981 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10523 70 4XX -0.00143 0.00059 0.00000 0.00000 0.00000 71 4YY -0.00122 -0.00370 0.00000 0.00000 0.00000 72 4ZZ -0.00126 -0.00293 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00013 0.00000 -0.00010 -0.00094 77 2S -0.00012 0.00326 0.00007 0.00236 0.02108 78 2PX 0.00000 0.00011 0.00050 0.00006 0.00036 79 2PY -0.00013 0.00256 0.00004 -0.00070 0.00986 80 2PZ -0.00091 0.01933 0.00034 0.00991 0.05980 81 3S -0.00007 0.00228 -0.00007 0.00181 0.02077 82 3PX -0.00001 0.00005 0.00285 0.00004 0.00013 83 3PY -0.00035 0.00281 -0.00002 -0.00164 0.00296 84 3PZ -0.00113 0.01502 0.00034 0.00727 0.02281 85 4XX 0.00000 -0.00024 0.00000 -0.00002 -0.00062 86 4YY 0.00000 -0.00022 0.00000 -0.00001 -0.00029 87 4ZZ -0.00008 0.00203 0.00004 0.00101 0.00094 88 4XY 0.00000 0.00000 0.00004 0.00000 0.00001 89 4XZ 0.00000 0.00002 0.00103 0.00001 0.00003 90 4YZ -0.00003 0.00057 0.00001 0.00017 0.00131 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00007 0.00008 0.00002 0.00029 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00007 0.00000 0.00031 0.00005 97 10 H 1S 0.00000 -0.00011 -0.00010 -0.00033 -0.00004 98 2S 0.00011 -0.00187 -0.00153 -0.00473 -0.00040 99 11 H 1S -0.00173 0.02848 0.06036 0.01178 0.02603 100 2S -0.00073 0.01184 0.03894 0.00708 0.01701 101 12 H 1S 0.00000 -0.00011 0.00000 -0.00026 -0.00021 102 2S 0.00011 -0.00184 -0.00003 -0.00404 -0.00343 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 0.00000 -0.00002 -0.00012 -0.00001 0.00003 109 3PX 0.00000 0.00004 0.00017 0.00002 0.00002 110 3PY 0.00000 0.00001 0.00003 0.00000 0.00001 111 3PZ 0.00000 -0.00003 -0.00020 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00003 -0.00004 0.00000 -0.00013 120 2PX 0.00000 -0.00004 -0.00002 0.00000 -0.00019 121 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 122 2PZ 0.00000 -0.00012 -0.00008 0.00000 -0.00035 123 3S 0.00004 -0.00036 -0.00095 0.00000 -0.00017 124 3PX 0.00004 -0.00067 -0.00014 0.00000 -0.00257 125 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 126 3PZ 0.00013 -0.00092 -0.00089 0.00000 -0.00009 127 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00008 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00001 0.00000 0.00000 0.00004 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 135 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 136 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 137 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 138 3S 0.00001 -0.00042 0.00011 -0.00009 -0.00122 139 3PX 0.00000 -0.00001 0.00002 -0.00022 -0.00004 140 3PY 0.00000 -0.00008 -0.00018 0.00003 -0.00052 141 3PZ 0.00001 -0.00040 0.00011 0.00003 -0.00075 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00017 -0.00001 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00008 0.00002 0.00001 0.00037 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 -0.00012 -0.00010 -0.00032 -0.00001 157 2S 0.00013 -0.00218 -0.00156 -0.00464 -0.00007 158 21 H 1S -0.00172 0.02780 0.06912 0.01235 0.01680 159 2S -0.00049 0.00882 0.04309 0.00724 0.01081 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00003 -0.00009 0.00000 -0.00013 166 3PX 0.00000 -0.00013 -0.00012 -0.00001 -0.00020 167 3PY 0.00000 -0.00001 0.00000 -0.00001 -0.00002 168 3PZ 0.00000 -0.00007 -0.00017 -0.00001 0.00004 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00001 181 3PX 0.00000 0.00001 0.00000 -0.00001 0.00002 182 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 183 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.30554 67 3PX 0.00000 0.08490 68 3PY 0.00000 0.00000 0.08706 69 3PZ 0.00000 0.00000 0.00000 0.09967 70 4XX 0.00046 0.00000 0.00000 0.00000 0.00112 71 4YY -0.00280 0.00000 0.00000 0.00000 -0.00013 72 4ZZ -0.00138 0.00000 0.00000 0.00000 -0.00003 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00063 0.00000 -0.00022 -0.00064 0.00000 77 2S 0.00252 0.00004 0.00198 0.01612 -0.00023 78 2PX 0.00023 0.00120 0.00009 0.00000 0.00000 79 2PY 0.00562 0.00002 0.00006 0.00566 -0.00003 80 2PZ 0.02730 0.00026 0.00641 0.02755 -0.00056 81 3S -0.01106 -0.00018 0.00260 -0.00024 -0.00091 82 3PX 0.00011 0.00375 0.00007 -0.00008 -0.00001 83 3PY 0.00337 -0.00002 -0.00248 -0.00064 0.00001 84 3PZ 0.02166 0.00031 0.00545 0.00967 -0.00106 85 4XX -0.00091 -0.00001 -0.00019 -0.00112 0.00001 86 4YY -0.00125 0.00000 -0.00023 -0.00073 0.00000 87 4ZZ 0.00358 0.00002 0.00076 0.00106 0.00001 88 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 89 4XZ 0.00002 0.00068 0.00000 0.00001 0.00000 90 4YZ 0.00036 0.00000 0.00022 0.00026 -0.00002 91 7 H 1S 0.00005 -0.00005 0.00001 0.00017 0.00000 92 2S 0.00077 0.00000 0.00016 0.00195 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 -0.00004 0.00002 -0.00012 0.00000 95 9 H 1S 0.00008 0.00000 0.00025 0.00001 0.00000 96 2S 0.00119 0.00000 0.00300 0.00021 0.00000 97 10 H 1S -0.00150 -0.00063 -0.00247 -0.00056 0.00000 98 2S -0.00509 -0.00264 -0.00784 -0.00109 0.00007 99 11 H 1S 0.03145 0.03750 0.00802 0.01755 0.00213 100 2S 0.00443 0.03796 0.00728 0.01775 0.00219 101 12 H 1S -0.00331 -0.00001 -0.00080 -0.00233 0.00000 102 2S -0.01200 -0.00002 -0.00500 -0.00776 -0.00005 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 -0.00007 0.00001 0.00004 0.00000 105 2PX 0.00003 -0.00007 -0.00001 0.00007 0.00000 106 2PY 0.00003 0.00000 0.00000 0.00002 0.00000 107 2PZ -0.00008 -0.00011 0.00002 0.00000 0.00000 108 3S 0.00011 -0.00059 -0.00003 0.00023 0.00000 109 3PX 0.00057 0.00049 0.00008 0.00033 0.00000 110 3PY 0.00015 0.00001 -0.00003 0.00018 0.00000 111 3PZ -0.00021 -0.00060 0.00010 -0.00007 0.00000 112 4XX 0.00002 0.00002 0.00000 0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00002 0.00005 0.00000 0.00009 0.00000 119 2S -0.00047 -0.00040 0.00000 -0.00174 0.00000 120 2PX -0.00065 -0.00004 0.00000 -0.00177 0.00000 121 2PY 0.00000 0.00000 0.00018 0.00000 0.00000 122 2PZ -0.00211 0.00028 0.00000 -0.00448 0.00000 123 3S 0.00093 -0.00216 0.00000 0.00047 0.00002 124 3PX -0.00126 0.00039 0.00000 -0.00288 0.00004 125 3PY 0.00000 0.00000 0.00076 0.00000 0.00000 126 3PZ -0.00280 -0.00044 0.00000 -0.00161 -0.00003 127 4XX -0.00005 0.00002 0.00000 -0.00048 0.00000 128 4YY -0.00010 -0.00002 0.00000 -0.00011 0.00000 129 4ZZ 0.00032 0.00001 0.00000 0.00100 0.00000 130 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 131 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 132 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 133 15 C 1S 0.00001 0.00000 0.00000 0.00002 0.00000 134 2S -0.00038 -0.00005 -0.00004 -0.00028 0.00000 135 2PX -0.00029 0.00000 -0.00012 -0.00023 0.00000 136 2PY -0.00028 0.00000 0.00005 -0.00039 0.00000 137 2PZ -0.00036 -0.00009 -0.00031 -0.00012 0.00000 138 3S -0.00483 0.00014 -0.00036 -0.00483 0.00003 139 3PX -0.00048 -0.00007 -0.00069 -0.00011 0.00001 140 3PY -0.00144 -0.00039 -0.00008 -0.00140 0.00001 141 3PZ -0.00193 0.00011 -0.00021 -0.00141 0.00003 142 4XX 0.00001 0.00000 -0.00002 0.00004 0.00000 143 4YY 0.00000 0.00000 0.00003 -0.00004 0.00000 144 4ZZ 0.00002 0.00001 -0.00002 0.00001 0.00000 145 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 146 4XZ -0.00002 0.00000 -0.00001 -0.00002 0.00000 147 4YZ -0.00001 0.00000 0.00001 -0.00003 0.00000 148 16 H 1S -0.00015 -0.00015 0.00001 0.00000 0.00000 149 2S -0.00135 0.00045 -0.00008 -0.00003 0.00001 150 17 H 1S 0.00007 -0.00002 0.00001 0.00030 0.00000 151 2S 0.00128 -0.00003 0.00007 0.00399 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00013 0.00002 0.00000 -0.00004 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00004 0.00006 0.00001 0.00003 0.00000 156 20 H 1S -0.00213 -0.00074 -0.00261 -0.00025 0.00000 157 2S -0.00751 -0.00279 -0.00824 -0.00008 0.00006 158 21 H 1S 0.03413 0.04414 0.00779 0.01169 0.00318 159 2S 0.00505 0.04178 0.00616 0.01005 0.00316 160 22 O 1S 0.00001 0.00001 0.00000 0.00000 0.00000 161 2S -0.00014 -0.00011 -0.00001 -0.00007 0.00000 162 2PX 0.00001 -0.00006 -0.00006 0.00035 0.00000 163 2PY 0.00004 0.00005 -0.00002 -0.00003 0.00000 164 2PZ 0.00002 -0.00021 -0.00008 0.00048 0.00000 165 3S -0.00141 -0.00082 -0.00003 -0.00123 0.00001 166 3PX 0.00026 -0.00024 -0.00027 0.00191 0.00002 167 3PY 0.00023 0.00019 -0.00018 -0.00021 0.00000 168 3PZ 0.00018 -0.00104 -0.00039 0.00209 0.00001 169 4XX -0.00001 -0.00001 -0.00001 0.00002 0.00000 170 4YY 0.00002 0.00001 0.00000 -0.00001 0.00000 171 4ZZ 0.00001 0.00001 0.00000 0.00004 0.00000 172 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00002 0.00000 0.00001 0.00000 174 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00001 0.00001 0.00001 0.00001 0.00000 177 2PX 0.00003 0.00000 -0.00002 0.00001 0.00000 178 2PY 0.00000 -0.00003 -0.00001 0.00003 0.00000 179 2PZ 0.00000 0.00002 -0.00002 -0.00002 0.00000 180 3S 0.00016 0.00005 -0.00003 0.00027 0.00000 181 3PX 0.00043 -0.00001 -0.00031 0.00014 0.00000 182 3PY 0.00007 -0.00028 -0.00005 0.00031 0.00000 183 3PZ 0.00010 0.00022 -0.00014 -0.00010 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00123 72 4ZZ -0.00010 0.00093 73 4XY 0.00000 0.00000 0.00093 74 4XZ 0.00000 0.00000 0.00000 0.00129 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 76 6 C 1S 0.00000 -0.00007 0.00000 0.00000 -0.00003 77 2S -0.00017 0.00193 0.00000 0.00002 0.00061 78 2PX 0.00000 0.00004 0.00005 0.00100 0.00001 79 2PY -0.00001 0.00092 0.00000 0.00001 0.00016 80 2PZ -0.00042 0.00137 0.00001 0.00003 0.00121 81 3S -0.00036 0.00262 0.00000 0.00001 0.00026 82 3PX 0.00000 0.00002 0.00007 0.00049 0.00000 83 3PY -0.00029 0.00048 0.00000 0.00000 0.00033 84 3PZ -0.00064 0.00096 0.00000 0.00001 0.00022 85 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00001 86 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 87 4ZZ -0.00006 0.00001 0.00000 -0.00001 -0.00004 88 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00003 -0.00013 0.00000 90 4YZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 97 10 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 98 2S -0.00009 0.00012 0.00023 -0.00002 0.00008 99 11 H 1S -0.00083 -0.00027 0.00136 0.00277 0.00066 100 2S -0.00133 -0.00015 0.00031 0.00062 0.00013 101 12 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00005 102 2S 0.00064 -0.00038 0.00000 0.00000 0.00015 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00001 0.00000 0.00001 0.00000 120 2PX 0.00000 0.00002 0.00000 0.00002 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00003 0.00000 0.00005 0.00000 123 3S -0.00007 0.00013 0.00000 0.00011 0.00000 124 3PX -0.00003 0.00005 0.00000 0.00003 0.00000 125 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00003 126 3PZ -0.00008 0.00020 0.00000 0.00018 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00001 -0.00004 -0.00001 -0.00001 0.00001 139 3PX -0.00001 0.00001 0.00000 0.00000 -0.00001 140 3PY 0.00003 -0.00005 0.00001 0.00001 0.00000 141 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00002 0.00000 0.00005 0.00000 0.00001 157 2S -0.00014 0.00014 0.00024 -0.00001 0.00005 158 21 H 1S -0.00087 -0.00067 0.00163 0.00209 0.00044 159 2S -0.00135 -0.00107 0.00036 0.00050 0.00008 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 166 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05302 77 2S -0.01117 0.30960 78 2PX 0.00000 0.00000 0.38960 79 2PY 0.00000 0.00000 0.00000 0.41077 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.38511 81 3S -0.04060 0.24168 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.09083 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09050 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09718 85 4XX -0.00109 -0.00495 0.00000 0.00000 0.00000 86 4YY -0.00138 0.00067 0.00000 0.00000 0.00000 87 4ZZ -0.00108 -0.00492 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00009 -0.00038 0.00000 -0.00010 92 2S 0.00015 -0.00190 -0.00682 0.00001 -0.00199 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00009 0.00025 0.00017 0.00008 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00003 0.00000 0.00008 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00009 0.00001 0.00014 0.00016 99 11 H 1S 0.00000 -0.00014 -0.00007 0.00000 -0.00040 100 2S 0.00014 -0.00251 -0.00117 -0.00002 -0.00595 101 12 H 1S -0.00180 0.02859 0.00005 0.09911 0.00004 102 2S -0.00126 0.01167 0.00006 0.06379 0.00006 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 0.00000 0.00003 0.00015 0.00002 0.00000 109 3PX 0.00000 0.00002 0.00006 0.00000 -0.00001 110 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 111 3PZ 0.00000 0.00001 0.00005 0.00001 0.00003 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 C 1S 0.00000 -0.00014 -0.00074 -0.00013 -0.00026 119 2S -0.00015 0.00360 0.01635 0.00259 0.00619 120 2PX -0.00062 0.01281 0.02419 0.00723 0.01615 121 2PY -0.00012 0.00261 0.00847 -0.00075 0.00306 122 2PZ -0.00033 0.00689 0.01974 0.00302 0.00167 123 3S 0.00087 0.00421 0.02068 0.00534 0.00281 124 3PX 0.00004 0.00380 0.00413 0.00360 0.01038 125 3PY -0.00021 0.00122 0.00515 0.00112 0.00267 126 3PZ -0.00008 0.00596 0.01143 0.00177 -0.00111 127 4XX -0.00004 0.00097 -0.00050 0.00050 0.00128 128 4YY 0.00000 -0.00020 -0.00036 -0.00001 -0.00014 129 4ZZ 0.00000 -0.00012 -0.00010 0.00005 -0.00030 130 4XY -0.00002 0.00041 0.00056 0.00013 0.00038 131 4XZ -0.00005 0.00104 0.00161 0.00044 0.00002 132 4YZ -0.00001 0.00016 0.00028 0.00006 0.00002 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 135 2PX 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 136 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 137 2PZ 0.00000 -0.00002 -0.00004 -0.00002 0.00000 138 3S -0.00002 -0.00116 -0.00075 -0.00358 0.00056 139 3PX 0.00000 -0.00030 -0.00002 -0.00022 -0.00024 140 3PY 0.00006 -0.00205 -0.00145 -0.00400 -0.00028 141 3PZ -0.00001 -0.00028 -0.00020 -0.00019 -0.00022 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 150 17 H 1S 0.00000 -0.00015 -0.00022 0.00000 -0.00042 151 2S 0.00021 -0.00279 -0.00303 -0.00001 -0.00676 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00008 0.00010 0.00014 0.00014 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00008 0.00006 0.00012 0.00012 158 21 H 1S 0.00000 -0.00013 -0.00011 0.00000 -0.00036 159 2S 0.00016 -0.00282 -0.00274 -0.00003 -0.00481 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 162 2PX 0.00000 -0.00003 -0.00020 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 165 3S 0.00001 -0.00047 -0.00202 0.00000 0.00006 166 3PX 0.00005 -0.00163 -0.00558 -0.00006 -0.00004 167 3PY 0.00000 -0.00003 -0.00005 -0.00006 -0.00001 168 3PZ 0.00001 -0.00012 -0.00043 -0.00001 0.00031 169 4XX 0.00000 0.00001 0.00009 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 182 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.37845 82 3PX 0.00000 0.07330 83 3PY 0.00000 0.00000 0.08221 84 3PZ 0.00000 0.00000 0.00000 0.08421 85 4XX -0.00405 0.00000 0.00000 0.00000 0.00139 86 4YY 0.00227 0.00000 0.00000 0.00000 -0.00022 87 4ZZ -0.00482 0.00000 0.00000 0.00000 -0.00001 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00267 -0.00306 -0.00001 -0.00071 0.00003 92 2S -0.00980 -0.01162 -0.00001 -0.00320 0.00022 93 8 H 1S 0.00008 0.00015 0.00004 0.00005 0.00000 94 2S 0.00125 0.00184 0.00093 0.00060 0.00001 95 9 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 96 2S 0.00020 0.00000 -0.00026 0.00000 0.00000 97 10 H 1S 0.00001 -0.00003 -0.00008 0.00013 0.00000 98 2S 0.00036 -0.00009 -0.00001 0.00093 0.00000 99 11 H 1S -0.00181 0.00006 0.00006 -0.00257 0.00000 100 2S -0.00646 -0.00099 0.00010 -0.00928 0.00016 101 12 H 1S 0.04018 0.00006 0.05107 0.00004 -0.00104 102 2S 0.02261 0.00006 0.04847 0.00004 -0.00253 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00003 0.00003 -0.00002 -0.00001 0.00000 105 2PX 0.00014 0.00000 0.00001 -0.00005 0.00000 106 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 107 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 108 3S 0.00023 0.00050 -0.00004 -0.00006 0.00000 109 3PX -0.00007 -0.00005 -0.00031 -0.00012 -0.00001 110 3PY -0.00047 0.00022 0.00000 0.00002 -0.00001 111 3PZ 0.00020 0.00018 0.00007 0.00035 0.00000 112 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 113 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 114 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 115 4XY -0.00001 -0.00002 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 C 1S 0.00029 -0.00042 -0.00011 -0.00048 -0.00003 119 2S 0.00341 0.01006 0.00253 0.00591 0.00088 120 2PX 0.01644 0.00619 0.00450 0.00983 -0.00013 121 2PY 0.00295 0.00561 -0.00121 0.00324 0.00044 122 2PZ 0.01302 0.01121 0.00284 -0.00312 0.00081 123 3S -0.01247 0.00918 0.00187 0.00082 0.00149 124 3PX -0.00509 -0.00099 0.00088 0.00592 0.00040 125 3PY 0.00221 0.00480 -0.00090 0.00305 0.00032 126 3PZ 0.00690 0.00749 0.00096 -0.00239 0.00057 127 4XX 0.00407 -0.00025 0.00099 0.00150 0.00004 128 4YY -0.00077 -0.00034 -0.00031 -0.00043 -0.00004 129 4ZZ -0.00212 -0.00017 -0.00054 -0.00073 -0.00002 130 4XY 0.00022 0.00004 0.00023 0.00014 -0.00003 131 4XZ 0.00091 0.00018 0.00020 -0.00006 -0.00008 132 4YZ 0.00011 0.00012 0.00007 0.00000 0.00000 133 15 C 1S 0.00001 0.00003 0.00003 0.00002 0.00000 134 2S -0.00068 -0.00073 -0.00102 -0.00035 0.00000 135 2PX 0.00020 -0.00013 0.00095 -0.00020 0.00000 136 2PY -0.00193 -0.00168 -0.00096 -0.00144 -0.00001 137 2PZ -0.00034 -0.00070 0.00041 0.00001 0.00000 138 3S -0.00200 -0.00097 -0.00490 0.00077 0.00004 139 3PX -0.00126 0.00002 -0.00048 -0.00077 -0.00002 140 3PY -0.00616 -0.00214 -0.00342 -0.00195 -0.00024 141 3PZ -0.00078 -0.00106 0.00039 -0.00087 0.00004 142 4XX -0.00003 0.00002 0.00004 0.00003 0.00000 143 4YY 0.00001 -0.00007 0.00002 -0.00004 0.00000 144 4ZZ 0.00003 0.00005 -0.00004 0.00002 0.00000 145 4XY 0.00005 0.00003 0.00009 0.00003 0.00000 146 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 147 4YZ 0.00006 0.00007 0.00005 -0.00002 0.00000 148 16 H 1S 0.00006 0.00000 0.00005 -0.00002 0.00000 149 2S 0.00181 0.00033 0.00087 -0.00049 0.00000 150 17 H 1S -0.00494 -0.00206 -0.00019 -0.00281 0.00000 151 2S -0.02150 -0.00592 -0.00056 -0.01279 -0.00012 152 18 H 1S 0.00007 0.00011 -0.00004 0.00008 0.00000 153 2S 0.00085 0.00083 0.00003 0.00088 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00021 -0.00012 -0.00009 0.00000 0.00000 156 20 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 157 2S 0.00020 0.00001 -0.00016 0.00105 0.00001 158 21 H 1S -0.00123 0.00007 0.00007 -0.00310 0.00001 159 2S -0.00922 -0.00259 -0.00002 -0.00718 0.00028 160 22 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 161 2S 0.00037 0.00047 0.00010 -0.00006 0.00000 162 2PX -0.00311 -0.00311 -0.00023 -0.00019 0.00002 163 2PY -0.00008 0.00014 -0.00009 -0.00001 0.00000 164 2PZ -0.00049 -0.00014 -0.00004 0.00064 0.00000 165 3S 0.00024 -0.00001 0.00035 -0.00020 0.00004 166 3PX -0.01734 -0.01126 -0.00090 -0.00063 0.00061 167 3PY -0.00038 0.00047 -0.00036 -0.00006 -0.00001 168 3PZ -0.00263 -0.00075 -0.00016 0.00381 0.00002 169 4XX -0.00008 0.00039 0.00000 0.00001 0.00001 170 4YY 0.00012 -0.00014 0.00000 0.00002 0.00000 171 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 172 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 173 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 174 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 177 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 178 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 180 3S -0.00045 -0.00013 -0.00030 -0.00006 0.00000 181 3PX -0.00016 0.00021 -0.00051 0.00001 0.00000 182 3PY -0.00023 0.00057 -0.00007 0.00003 0.00000 183 3PZ -0.00002 -0.00001 -0.00006 0.00008 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 187 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00185 87 4ZZ -0.00024 0.00144 88 4XY 0.00000 0.00000 0.00068 89 4XZ 0.00000 0.00000 0.00000 0.00116 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 91 7 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 92 2S -0.00021 0.00020 0.00000 -0.00005 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 99 11 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 100 2S -0.00015 0.00020 0.00000 0.00022 -0.00002 101 12 H 1S 0.00772 -0.00109 0.00001 0.00000 0.00001 102 2S 0.00694 -0.00278 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 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 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 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 119 2S -0.00021 -0.00001 0.00044 0.00112 0.00018 120 2PX -0.00042 -0.00012 0.00050 0.00113 0.00036 121 2PY -0.00001 0.00014 0.00011 0.00050 0.00005 122 2PZ -0.00005 -0.00024 0.00050 0.00007 0.00005 123 3S -0.00105 0.00022 0.00026 0.00070 0.00007 124 3PX -0.00080 0.00014 0.00004 0.00011 0.00011 125 3PY -0.00017 -0.00001 0.00013 0.00016 0.00004 126 3PZ -0.00021 -0.00039 0.00013 -0.00004 0.00000 127 4XX -0.00002 -0.00006 -0.00003 -0.00008 0.00002 128 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 129 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 130 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 131 4XZ -0.00001 0.00000 0.00005 0.00004 0.00000 132 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00001 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00029 -0.00015 0.00004 0.00000 0.00003 139 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 140 3PY 0.00047 -0.00007 0.00011 -0.00002 0.00005 141 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 151 2S -0.00018 0.00070 -0.00001 0.00002 -0.00001 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00002 0.00001 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 158 21 H 1S 0.00000 0.00004 0.00000 0.00006 0.00000 159 2S -0.00011 0.00000 0.00000 0.00027 -0.00002 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 166 3PX -0.00004 -0.00003 -0.00002 -0.00003 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21538 92 2S 0.11174 0.15415 93 8 H 1S -0.00001 -0.00081 0.21538 94 2S -0.00081 -0.00496 0.11174 0.15415 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00087 0.21819 96 2S 0.00000 -0.00013 -0.00074 -0.00427 0.11517 97 10 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00001 98 2S 0.00000 0.00000 0.00003 0.00045 -0.00044 99 11 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 100 2S 0.00003 0.00045 0.00000 0.00000 0.00000 101 12 H 1S -0.00001 -0.00087 0.00000 0.00000 0.00000 102 2S -0.00074 -0.00427 0.00000 -0.00013 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00009 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00030 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 122 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 123 3S 0.00008 0.00123 0.00000 -0.00015 0.00009 124 3PX 0.00003 0.00057 0.00001 0.00010 0.00000 125 3PY 0.00001 0.00014 0.00000 0.00004 0.00023 126 3PZ -0.00002 -0.00018 0.00000 0.00001 0.00000 127 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00009 -0.00011 135 2PX 0.00000 0.00000 0.00000 0.00030 -0.00021 136 2PY 0.00000 0.00000 0.00000 0.00002 -0.00026 137 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 138 3S 0.00000 -0.00015 0.00008 0.00123 -0.00299 139 3PX 0.00001 0.00010 0.00003 0.00057 -0.00212 140 3PY 0.00000 0.00004 0.00001 0.00014 -0.00011 141 3PZ 0.00000 0.00001 -0.00002 -0.00018 -0.00057 142 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00005 144 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00001 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00004 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 151 2S 0.00002 0.00030 0.00000 0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00001 153 2S 0.00000 0.00001 0.00002 0.00030 -0.00067 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 2S 0.00000 0.00002 0.00000 -0.00018 -0.00033 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 -0.00018 0.00000 0.00002 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 166 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 181 3PX 0.00000 0.00000 0.00000 -0.00004 -0.00012 182 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.16163 97 10 H 1S -0.00037 0.21534 98 2S -0.00157 0.11192 0.15203 99 11 H 1S 0.00000 -0.00004 -0.00165 0.21534 100 2S -0.00014 -0.00165 -0.00732 0.11192 0.15203 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00044 102 2S 0.00000 0.00000 -0.00014 -0.00037 -0.00157 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 0.00000 0.00000 105 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00016 0.00000 0.00002 0.00000 0.00002 109 3PX -0.00012 0.00000 -0.00002 0.00000 -0.00002 110 3PY -0.00004 0.00000 -0.00001 0.00000 -0.00001 111 3PZ -0.00001 0.00000 0.00002 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00007 0.00000 0.00000 0.00000 0.00010 120 2PX 0.00002 0.00000 0.00000 0.00000 0.00015 121 2PY 0.00035 0.00000 0.00000 0.00000 0.00001 122 2PZ 0.00002 0.00000 0.00000 0.00000 0.00023 123 3S 0.00160 0.00000 0.00012 0.00005 0.00092 124 3PX 0.00001 0.00000 -0.00009 0.00014 0.00151 125 3PY 0.00306 0.00001 0.00012 0.00002 0.00019 126 3PZ 0.00006 0.00000 0.00004 0.00006 0.00115 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00014 0.00000 0.00000 0.00000 0.00000 134 2S -0.00200 0.00000 0.00010 0.00000 0.00000 135 2PX -0.00249 0.00000 0.00015 0.00000 0.00000 136 2PY -0.00462 0.00000 0.00001 0.00000 0.00000 137 2PZ -0.00064 0.00000 0.00023 0.00000 0.00000 138 3S -0.01125 0.00005 0.00092 0.00000 0.00012 139 3PX -0.00504 0.00014 0.00151 0.00000 -0.00009 140 3PY -0.00321 0.00002 0.00019 0.00001 0.00012 141 3PZ -0.00202 0.00006 0.00115 0.00000 0.00004 142 4XX -0.00021 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00077 0.00000 0.00000 0.00000 0.00000 144 4ZZ -0.00024 0.00000 -0.00002 0.00000 0.00000 145 4XY 0.00010 0.00000 0.00000 0.00000 0.00000 146 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00007 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00007 0.00000 0.00002 0.00000 0.00002 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S -0.00016 0.00000 0.00001 0.00000 -0.00015 152 18 H 1S -0.00072 0.00000 0.00000 0.00000 0.00000 153 2S -0.00359 0.00000 -0.00015 0.00000 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00028 -0.00050 -0.00736 0.00000 0.00036 157 2S -0.00059 -0.00745 -0.02042 0.00035 0.00346 158 21 H 1S 0.00000 0.00000 0.00036 -0.00050 -0.00736 159 2S -0.00013 0.00035 0.00346 -0.00745 -0.02042 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00001 0.00000 0.00000 0.00000 0.00004 166 3PX -0.00004 0.00000 -0.00001 0.00000 0.00006 167 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00005 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 176 2S 0.00013 0.00000 0.00000 0.00000 0.00000 177 2PX -0.00017 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00013 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00135 0.00000 0.00004 0.00000 0.00000 181 3PX -0.00106 0.00000 0.00006 0.00000 -0.00001 182 3PY 0.00072 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00001 0.00000 0.00005 0.00000 -0.00001 184 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 185 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21819 102 2S 0.11517 0.16163 103 13 C 1S 0.00000 0.00000 2.04972 104 2S 0.00000 -0.00001 -0.01413 0.34155 105 2PX 0.00000 -0.00001 0.00000 0.00000 0.42262 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00016 -0.02741 0.20773 0.00000 109 3PX 0.00000 -0.00012 0.00000 0.00000 0.08941 110 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 111 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00140 0.00019 0.00000 113 4YY 0.00000 0.00000 -0.00104 -0.00720 0.00000 114 4ZZ 0.00000 0.00000 -0.00137 -0.00087 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 C 1S 0.00000 0.00014 0.00000 0.00000 0.00000 119 2S -0.00011 -0.00200 0.00000 -0.00010 -0.00035 120 2PX -0.00021 -0.00249 0.00000 -0.00023 -0.00058 121 2PY -0.00026 -0.00462 0.00000 -0.00018 -0.00018 122 2PZ -0.00003 -0.00064 0.00000 -0.00009 -0.00028 123 3S -0.00299 -0.01125 0.00006 -0.00079 -0.00310 124 3PX -0.00212 -0.00504 0.00010 -0.00101 -0.00169 125 3PY -0.00011 -0.00321 0.00008 -0.00133 -0.00049 126 3PZ -0.00057 -0.00202 0.00003 -0.00001 -0.00113 127 4XX 0.00000 -0.00021 0.00000 0.00000 0.00006 128 4YY 0.00005 0.00077 0.00000 -0.00001 -0.00002 129 4ZZ -0.00001 -0.00024 0.00000 0.00001 0.00003 130 4XY 0.00004 0.00010 0.00000 0.00003 0.00006 131 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00003 132 4YZ 0.00002 0.00007 0.00000 0.00001 0.00002 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00007 0.00000 -0.00010 -0.00035 135 2PX 0.00000 0.00002 0.00000 -0.00023 -0.00058 136 2PY 0.00000 0.00035 0.00000 -0.00018 -0.00018 137 2PZ 0.00000 0.00002 0.00000 -0.00009 -0.00028 138 3S 0.00009 0.00160 0.00006 -0.00079 -0.00310 139 3PX 0.00000 0.00001 0.00010 -0.00101 -0.00169 140 3PY 0.00023 0.00306 0.00008 -0.00133 -0.00049 141 3PZ 0.00000 0.00006 0.00003 -0.00001 -0.00113 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00006 143 4YY 0.00000 0.00001 0.00000 -0.00001 -0.00002 144 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00003 145 4XY 0.00000 0.00000 0.00000 0.00003 0.00006 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 147 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 148 16 H 1S 0.00000 0.00000 -0.00182 0.03182 0.00211 149 2S 0.00000 0.00007 -0.00088 0.01390 0.00199 150 17 H 1S -0.00001 -0.00072 0.00000 0.00000 0.00000 151 2S -0.00067 -0.00359 -0.00001 0.00023 0.00023 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00016 -0.00001 0.00023 0.00023 154 19 H 1S 0.00000 0.00000 -0.00189 0.03363 0.09484 155 2S 0.00000 0.00000 -0.00129 0.01888 0.05548 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00013 0.00000 -0.00010 -0.00007 158 21 H 1S -0.00001 -0.00028 0.00000 0.00000 0.00000 159 2S -0.00033 -0.00059 0.00000 -0.00010 -0.00007 160 22 O 1S 0.00000 -0.00001 0.00000 -0.00002 -0.00014 161 2S 0.00000 0.00013 -0.00001 0.00039 0.00283 162 2PX 0.00000 -0.00017 -0.00005 0.00259 -0.00004 163 2PY 0.00000 0.00013 -0.00024 0.01343 0.01212 164 2PZ 0.00000 0.00000 -0.00005 0.00248 0.00215 165 3S -0.00001 0.00135 0.00091 -0.01550 0.00293 166 3PX -0.00012 -0.00106 -0.00028 0.00286 -0.00334 167 3PY -0.00003 0.00072 -0.00313 0.03079 0.01543 168 3PZ 0.00000 0.00001 -0.00035 0.00340 0.00144 169 4XX 0.00000 -0.00005 0.00000 -0.00009 -0.00011 170 4YY 0.00000 -0.00001 -0.00017 0.00288 0.00193 171 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00007 172 4XY 0.00000 -0.00001 -0.00006 0.00071 0.00004 173 4XZ 0.00000 0.00000 -0.00001 0.00011 0.00001 174 4YZ 0.00000 0.00000 -0.00008 0.00086 0.00058 175 23 O 1S 0.00000 0.00000 0.00000 -0.00002 -0.00014 176 2S 0.00000 0.00000 -0.00001 0.00039 0.00283 177 2PX 0.00000 0.00000 -0.00005 0.00259 -0.00004 178 2PY 0.00000 0.00000 -0.00024 0.01343 0.01212 179 2PZ 0.00000 0.00000 -0.00005 0.00248 0.00215 180 3S 0.00000 0.00001 0.00091 -0.01550 0.00293 181 3PX 0.00000 -0.00004 -0.00028 0.00286 -0.00334 182 3PY 0.00000 -0.00004 -0.00313 0.03079 0.01543 183 3PZ 0.00000 0.00000 -0.00035 0.00340 0.00144 184 4XX 0.00000 0.00000 0.00000 -0.00009 -0.00011 185 4YY 0.00000 0.00000 -0.00017 0.00288 0.00193 186 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00007 187 4XY 0.00000 0.00000 -0.00006 0.00071 0.00004 188 4XZ 0.00000 0.00000 -0.00001 0.00011 0.00001 189 4YZ 0.00000 0.00000 -0.00008 0.00086 0.00058 106 107 108 109 110 106 2PY 0.29824 107 2PZ 0.00000 0.42344 108 3S 0.00000 0.00000 0.22668 109 3PX 0.00000 0.00000 0.00000 0.06349 110 3PY 0.04073 0.00000 0.00000 0.00000 0.02925 111 3PZ 0.00000 0.07765 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00120 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00773 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00172 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 C 1S 0.00000 0.00000 0.00008 0.00022 0.00002 119 2S -0.00003 -0.00012 -0.00085 -0.00252 -0.00026 120 2PX -0.00038 -0.00031 -0.00195 -0.00142 -0.00219 121 2PY 0.00002 -0.00012 -0.00146 -0.00119 0.00000 122 2PZ -0.00018 -0.00002 -0.00091 -0.00137 -0.00118 123 3S 0.00049 -0.00109 -0.00031 -0.00578 0.00063 124 3PX -0.00245 -0.00198 -0.00131 -0.00169 -0.00281 125 3PY -0.00059 -0.00024 -0.00330 -0.00122 -0.00003 126 3PZ -0.00060 0.00005 -0.00036 -0.00135 -0.00092 127 4XX -0.00002 0.00002 -0.00017 0.00001 -0.00032 128 4YY 0.00000 -0.00001 -0.00014 -0.00021 0.00002 129 4ZZ 0.00002 0.00001 0.00021 0.00035 0.00018 130 4XY 0.00001 0.00004 0.00010 0.00009 -0.00004 131 4XZ 0.00000 0.00001 -0.00007 0.00006 -0.00004 132 4YZ 0.00000 0.00000 0.00003 0.00004 -0.00002 133 15 C 1S 0.00000 0.00000 0.00008 0.00022 0.00002 134 2S -0.00003 -0.00012 -0.00085 -0.00252 -0.00026 135 2PX -0.00038 -0.00031 -0.00195 -0.00142 -0.00219 136 2PY 0.00002 -0.00012 -0.00146 -0.00119 0.00000 137 2PZ -0.00018 -0.00002 -0.00091 -0.00137 -0.00118 138 3S 0.00049 -0.00109 -0.00031 -0.00578 0.00063 139 3PX -0.00245 -0.00198 -0.00131 -0.00169 -0.00281 140 3PY -0.00059 -0.00024 -0.00330 -0.00122 -0.00003 141 3PZ -0.00060 0.00005 -0.00036 -0.00135 -0.00092 142 4XX -0.00002 0.00002 -0.00017 0.00001 -0.00032 143 4YY 0.00000 -0.00001 -0.00014 -0.00021 0.00002 144 4ZZ 0.00002 0.00001 0.00021 0.00035 0.00018 145 4XY 0.00001 0.00004 0.00010 0.00009 -0.00004 146 4XZ 0.00000 0.00001 -0.00007 0.00006 -0.00004 147 4YZ 0.00000 0.00000 0.00003 0.00004 -0.00002 148 16 H 1S 0.00000 0.09704 0.04257 0.00080 0.00000 149 2S 0.00000 0.06189 0.02628 0.00097 0.00000 150 17 H 1S 0.00000 0.00000 0.00017 0.00019 0.00023 151 2S 0.00019 0.00030 0.00154 0.00146 0.00136 152 18 H 1S 0.00000 0.00000 0.00017 0.00019 0.00023 153 2S 0.00019 0.00030 0.00154 0.00146 0.00136 154 19 H 1S 0.00000 0.00675 0.03845 0.04907 0.00000 155 2S 0.00000 0.00527 0.02309 0.04170 0.00000 156 20 H 1S 0.00000 0.00000 -0.00011 0.00012 0.00003 157 2S -0.00007 0.00000 -0.00070 0.00040 0.00043 158 21 H 1S 0.00000 0.00000 -0.00011 0.00012 0.00003 159 2S -0.00007 0.00000 -0.00070 0.00040 0.00043 160 22 O 1S -0.00046 -0.00011 0.00105 0.00014 -0.00018 161 2S 0.00897 0.00219 -0.01585 -0.00152 0.00078 162 2PX 0.01024 0.00212 0.00154 -0.00045 0.00415 163 2PY 0.02437 0.01043 0.01018 0.00464 0.00048 164 2PZ 0.01038 -0.00028 0.00184 0.00168 0.00576 165 3S 0.00816 0.00282 -0.06245 -0.00477 -0.00291 166 3PX 0.00875 0.00126 0.00081 -0.00079 0.00440 167 3PY 0.01976 0.01408 0.02257 0.00709 -0.00002 168 3PZ 0.01178 -0.00475 0.00197 0.00227 0.00903 169 4XX -0.00046 -0.00002 0.00010 -0.00041 -0.00033 170 4YY 0.00176 0.00165 0.00292 0.00090 0.00012 171 4ZZ -0.00003 -0.00004 0.00058 0.00016 0.00041 172 4XY 0.00023 0.00035 0.00025 0.00015 0.00004 173 4XZ 0.00011 0.00003 0.00002 0.00006 -0.00001 174 4YZ 0.00084 0.00006 0.00029 0.00012 0.00005 175 23 O 1S -0.00046 -0.00011 0.00105 0.00014 -0.00018 176 2S 0.00897 0.00219 -0.01585 -0.00152 0.00078 177 2PX 0.01024 0.00212 0.00154 -0.00045 0.00415 178 2PY 0.02437 0.01043 0.01018 0.00464 0.00048 179 2PZ 0.01038 -0.00028 0.00184 0.00168 0.00576 180 3S 0.00816 0.00282 -0.06245 -0.00477 -0.00291 181 3PX 0.00875 0.00126 0.00081 -0.00079 0.00440 182 3PY 0.01976 0.01408 0.02257 0.00709 -0.00002 183 3PZ 0.01178 -0.00475 0.00197 0.00227 0.00903 184 4XX -0.00046 -0.00002 0.00010 -0.00041 -0.00033 185 4YY 0.00176 0.00165 0.00292 0.00090 0.00012 186 4ZZ -0.00003 -0.00004 0.00058 0.00016 0.00041 187 4XY 0.00023 0.00035 0.00025 0.00015 0.00004 188 4XZ 0.00011 0.00003 0.00002 0.00006 -0.00001 189 4YZ 0.00084 0.00006 0.00029 0.00012 0.00005 111 112 113 114 115 111 3PZ 0.05832 112 4XX 0.00000 0.00328 113 4YY 0.00000 -0.00041 0.00365 114 4ZZ 0.00000 -0.00054 -0.00054 0.00373 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00264 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 C 1S 0.00007 0.00000 0.00000 0.00000 0.00000 119 2S -0.00085 0.00004 -0.00001 0.00001 0.00001 120 2PX -0.00184 0.00016 -0.00007 0.00003 0.00004 121 2PY -0.00069 -0.00001 0.00000 -0.00001 0.00000 122 2PZ 0.00002 0.00008 -0.00002 0.00000 0.00001 123 3S -0.00226 0.00032 -0.00017 -0.00001 0.00004 124 3PX -0.00045 0.00016 -0.00069 0.00071 -0.00011 125 3PY -0.00088 0.00000 0.00007 -0.00007 -0.00005 126 3PZ 0.00000 0.00046 -0.00018 -0.00007 -0.00001 127 4XX 0.00027 0.00000 0.00000 0.00001 0.00000 128 4YY -0.00009 0.00000 0.00000 0.00000 0.00000 129 4ZZ -0.00005 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00006 0.00000 0.00000 0.00000 0.00000 131 4XZ -0.00002 0.00001 0.00000 0.00000 0.00001 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00007 0.00000 0.00000 0.00000 0.00000 134 2S -0.00085 0.00004 -0.00001 0.00001 0.00001 135 2PX -0.00184 0.00016 -0.00007 0.00003 0.00004 136 2PY -0.00069 -0.00001 0.00000 -0.00001 0.00000 137 2PZ 0.00002 0.00008 -0.00002 0.00000 0.00001 138 3S -0.00226 0.00032 -0.00017 -0.00001 0.00004 139 3PX -0.00045 0.00016 -0.00069 0.00071 -0.00011 140 3PY -0.00088 0.00000 0.00007 -0.00007 -0.00005 141 3PZ 0.00000 0.00046 -0.00018 -0.00007 -0.00001 142 4XX 0.00027 0.00000 0.00000 0.00001 0.00000 143 4YY -0.00009 0.00000 0.00000 0.00000 0.00000 144 4ZZ -0.00005 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00006 0.00000 0.00000 0.00000 0.00000 146 4XZ -0.00002 0.00001 0.00000 0.00000 0.00001 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.04063 -0.00135 -0.00152 0.00953 0.00000 149 2S 0.02664 -0.00570 -0.00374 0.01138 0.00000 150 17 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 151 2S -0.00014 0.00001 0.00002 -0.00006 0.00001 152 18 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 153 2S -0.00014 0.00001 0.00002 -0.00006 0.00001 154 19 H 1S 0.00083 0.00859 -0.00138 -0.00150 0.00000 155 2S 0.00049 0.00865 -0.00237 -0.00522 0.00000 156 20 H 1S -0.00026 0.00000 0.00000 0.00000 0.00000 157 2S -0.00021 0.00001 0.00001 -0.00002 0.00001 158 21 H 1S -0.00026 0.00000 0.00000 0.00000 0.00000 159 2S -0.00021 0.00001 0.00001 -0.00002 0.00001 160 22 O 1S 0.00006 0.00001 -0.00009 0.00001 -0.00005 161 2S -0.00074 -0.00033 0.00210 -0.00022 0.00104 162 2PX 0.00204 0.00002 0.00158 0.00019 -0.00009 163 2PY 0.00381 0.00013 -0.00054 -0.00003 0.00250 164 2PZ 0.00340 0.00034 0.00171 0.00011 0.00143 165 3S -0.00345 -0.00173 0.00644 -0.00154 0.00072 166 3PX 0.00312 -0.00106 0.00193 0.00097 0.00053 167 3PY 0.00609 0.00064 -0.00101 0.00000 0.00098 168 3PZ 0.00952 0.00130 0.00254 -0.00137 0.00093 169 4XX -0.00015 0.00004 -0.00013 -0.00003 0.00000 170 4YY 0.00081 0.00000 -0.00007 0.00001 0.00013 171 4ZZ -0.00019 -0.00004 -0.00005 0.00003 -0.00003 172 4XY 0.00009 0.00000 0.00010 0.00000 0.00000 173 4XZ 0.00002 0.00000 -0.00005 0.00000 0.00000 174 4YZ 0.00027 0.00001 0.00010 0.00000 0.00012 175 23 O 1S 0.00006 0.00001 -0.00009 0.00001 -0.00005 176 2S -0.00074 -0.00033 0.00210 -0.00022 0.00104 177 2PX 0.00204 0.00002 0.00158 0.00019 -0.00009 178 2PY 0.00381 0.00013 -0.00054 -0.00003 0.00250 179 2PZ 0.00340 0.00034 0.00171 0.00011 0.00143 180 3S -0.00345 -0.00173 0.00644 -0.00154 0.00072 181 3PX 0.00312 -0.00106 0.00193 0.00097 0.00053 182 3PY 0.00609 0.00064 -0.00101 0.00000 0.00098 183 3PZ 0.00952 0.00130 0.00254 -0.00137 0.00093 184 4XX -0.00015 0.00004 -0.00013 -0.00003 0.00000 185 4YY 0.00081 0.00000 -0.00007 0.00001 0.00013 186 4ZZ -0.00019 -0.00004 -0.00005 0.00003 -0.00003 187 4XY 0.00009 0.00000 0.00010 0.00000 0.00000 188 4XZ 0.00002 0.00000 -0.00005 0.00000 0.00000 189 4YZ 0.00027 0.00001 0.00010 0.00000 0.00012 116 117 118 119 120 116 4XZ 0.00101 117 4YZ 0.00000 0.00290 118 14 C 1S 0.00000 0.00000 2.05238 119 2S 0.00000 0.00000 -0.01288 0.32843 120 2PX 0.00005 0.00000 0.00000 0.00000 0.33726 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 123 3S -0.00008 -0.00001 -0.03564 0.23199 0.00000 124 3PX 0.00006 0.00000 0.00000 0.00000 0.05923 125 3PY 0.00001 -0.00002 0.00000 0.00000 0.00000 126 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 127 4XX 0.00001 0.00001 -0.00108 -0.00526 0.00000 128 4YY 0.00000 0.00000 -0.00115 -0.00445 0.00000 129 4ZZ 0.00000 0.00000 -0.00131 -0.00082 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 -0.00015 0.00000 134 2S 0.00000 0.00000 -0.00015 0.00383 0.00000 135 2PX 0.00005 0.00000 0.00000 0.00000 0.00168 136 2PY 0.00000 0.00000 -0.00107 0.02316 0.00000 137 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 138 3S -0.00008 -0.00001 0.00065 0.00394 0.00000 139 3PX 0.00006 0.00000 0.00000 0.00000 0.00264 140 3PY 0.00001 -0.00002 -0.00047 0.01326 0.00000 141 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 142 4XX 0.00001 0.00001 0.00000 -0.00031 0.00000 143 4YY 0.00000 0.00000 -0.00012 0.00293 0.00000 144 4ZZ 0.00000 0.00000 0.00000 -0.00026 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00074 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00017 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00003 0.00003 150 17 H 1S 0.00000 0.00000 -0.00188 0.03136 -0.00004 151 2S -0.00001 -0.00001 -0.00117 0.01371 -0.00014 152 18 H 1S 0.00000 0.00000 0.00000 -0.00012 0.00000 153 2S -0.00001 -0.00001 0.00014 -0.00213 0.00001 154 19 H 1S 0.00098 0.00000 0.00000 0.00000 0.00000 155 2S 0.00020 0.00000 0.00000 0.00014 0.00056 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00002 0.00000 0.00007 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00002 0.00001 -0.00032 -0.00003 160 22 O 1S -0.00001 -0.00006 0.00000 -0.00004 -0.00050 161 2S 0.00021 0.00116 -0.00001 0.00072 0.00953 162 2PX 0.00000 0.00135 -0.00022 0.01199 0.03582 163 2PY 0.00095 0.00243 -0.00003 0.00128 0.00483 164 2PZ -0.00001 -0.00005 -0.00004 0.00225 0.00952 165 3S 0.00008 0.00094 0.00085 -0.00726 0.01394 166 3PX -0.00002 0.00087 -0.00232 0.02364 0.03346 167 3PY 0.00059 0.00099 -0.00045 0.00404 0.00873 168 3PZ 0.00017 0.00099 -0.00034 0.00391 0.00961 169 4XX 0.00000 -0.00004 -0.00015 0.00220 0.00034 170 4YY 0.00014 0.00017 0.00000 -0.00001 0.00048 171 4ZZ 0.00000 0.00000 0.00000 -0.00019 -0.00037 172 4XY 0.00000 0.00005 -0.00006 0.00068 0.00142 173 4XZ 0.00000 0.00000 -0.00007 0.00073 0.00072 174 4YZ 0.00000 0.00001 -0.00001 0.00011 0.00036 175 23 O 1S -0.00001 -0.00006 0.00000 0.00000 0.00000 176 2S 0.00021 0.00116 0.00000 -0.00001 -0.00003 177 2PX 0.00000 0.00135 0.00000 -0.00002 0.00002 178 2PY 0.00095 0.00243 0.00000 -0.00008 -0.00007 179 2PZ -0.00001 -0.00005 0.00000 0.00000 0.00000 180 3S 0.00008 0.00094 -0.00001 -0.00031 -0.00071 181 3PX -0.00002 0.00087 0.00002 -0.00058 0.00017 182 3PY 0.00059 0.00099 0.00008 -0.00244 -0.00113 183 3PZ 0.00017 0.00099 0.00000 -0.00008 0.00008 184 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 185 4YY 0.00014 0.00017 0.00000 -0.00001 -0.00001 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00005 0.00000 0.00001 0.00001 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 121 122 123 124 125 121 2PY 0.40983 122 2PZ 0.00000 0.41113 123 3S 0.00000 0.00000 0.33644 124 3PX 0.00000 0.00000 0.00000 0.05439 125 3PY 0.09449 0.00000 0.00000 0.00000 0.08236 126 3PZ 0.00000 0.08799 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 -0.00728 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.00229 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00188 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S -0.00107 0.00000 0.00065 0.00000 -0.00047 134 2S 0.02316 0.00000 0.00394 0.00000 0.01326 135 2PX 0.00000 0.00000 0.00000 0.00264 0.00000 136 2PY 0.08375 0.00000 0.02972 0.00000 0.03163 137 2PZ 0.00000 0.00045 0.00000 0.00000 0.00000 138 3S 0.02972 0.00000 -0.01840 0.00000 0.00660 139 3PX 0.00000 0.00000 0.00000 0.00246 0.00000 140 3PY 0.03163 0.00000 0.00660 0.00000 0.00973 141 3PZ 0.00000 0.00312 0.00000 0.00000 0.00000 142 4XX -0.00104 0.00000 -0.00121 0.00000 -0.00223 143 4YY 0.00392 0.00000 0.00448 0.00000 0.00300 144 4ZZ -0.00070 0.00000 -0.00157 0.00000 -0.00148 145 4XY 0.00000 0.00000 0.00000 0.00037 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00112 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00005 0.00046 -0.00006 149 2S 0.00003 0.00023 -0.00018 0.00315 -0.00017 150 17 H 1S 0.01477 0.08604 0.04159 0.00017 0.00688 151 2S 0.00934 0.05351 0.02398 0.00009 0.00670 152 18 H 1S -0.00035 -0.00011 -0.00323 0.00000 -0.00290 153 2S -0.00507 -0.00152 -0.01203 0.00004 -0.00789 154 19 H 1S 0.00000 0.00000 0.00013 0.00007 -0.00002 155 2S 0.00001 0.00006 0.00115 -0.00004 0.00013 156 20 H 1S 0.00000 0.00000 0.00007 0.00001 -0.00004 157 2S 0.00000 0.00008 0.00150 0.00005 -0.00011 158 21 H 1S 0.00000 -0.00001 -0.00044 -0.00004 -0.00005 159 2S -0.00004 -0.00110 -0.00287 -0.00003 -0.00005 160 22 O 1S -0.00003 -0.00013 0.00147 0.00015 -0.00014 161 2S 0.00083 0.00249 -0.02196 -0.00333 0.00169 162 2PX 0.00496 0.01074 0.00932 0.00266 0.00105 163 2PY -0.00023 0.00093 0.00235 0.00038 0.00443 164 2PZ 0.00073 -0.00026 -0.00024 0.01050 0.00037 165 3S -0.00199 0.00462 -0.07273 -0.01068 0.00050 166 3PX 0.00693 0.01185 0.01574 0.00079 0.00149 167 3PY -0.00310 0.00188 0.00619 0.00117 0.00980 168 3PZ 0.00100 -0.00449 -0.00248 0.01735 0.00066 169 4XX 0.00087 0.00121 0.00259 -0.00030 0.00041 170 4YY 0.00000 0.00009 0.00056 0.00049 -0.00013 171 4ZZ 0.00016 -0.00005 0.00020 0.00030 0.00018 172 4XY 0.00044 0.00047 0.00029 0.00004 0.00044 173 4XZ 0.00012 0.00013 0.00018 0.00005 0.00002 174 4YZ 0.00013 -0.00001 0.00002 0.00014 0.00007 175 23 O 1S 0.00000 0.00000 -0.00009 0.00003 -0.00010 176 2S -0.00003 -0.00001 0.00146 -0.00034 0.00109 177 2PX -0.00012 0.00000 -0.00038 0.00013 -0.00128 178 2PY -0.00024 -0.00001 -0.00317 0.00078 -0.00424 179 2PZ -0.00004 0.00000 -0.00009 0.00014 -0.00041 180 3S 0.00113 -0.00045 0.00872 -0.00298 0.01038 181 3PX -0.00194 -0.00009 -0.00187 0.00019 -0.00378 182 3PY -0.00399 -0.00031 -0.01434 0.00221 -0.01191 183 3PZ -0.00067 -0.00009 -0.00047 0.00053 -0.00151 184 4XX -0.00003 0.00000 0.00002 0.00003 -0.00026 185 4YY -0.00005 0.00000 -0.00042 0.00008 -0.00055 186 4ZZ -0.00001 0.00000 -0.00005 0.00001 -0.00015 187 4XY 0.00009 0.00000 -0.00001 0.00002 0.00007 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00002 0.00000 0.00001 0.00002 0.00004 126 127 128 129 130 126 3PZ 0.06708 127 4XX 0.00000 0.00336 128 4YY 0.00000 -0.00031 0.00183 129 4ZZ 0.00000 -0.00046 -0.00012 0.00221 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00129 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 -0.00012 0.00000 0.00000 134 2S 0.00000 -0.00031 0.00293 -0.00026 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00074 136 2PY 0.00000 -0.00104 0.00392 -0.00070 0.00000 137 2PZ 0.00312 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 -0.00121 0.00448 -0.00157 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00037 140 3PY 0.00000 -0.00223 0.00300 -0.00148 0.00000 141 3PZ 0.00520 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00001 -0.00003 0.00000 0.00000 143 4YY 0.00000 -0.00003 0.00002 -0.00003 0.00000 144 4ZZ 0.00000 0.00000 -0.00003 0.00002 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 -0.00004 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00054 0.00000 0.00000 0.00000 0.00000 148 16 H 1S -0.00019 0.00000 0.00000 0.00000 0.00000 149 2S -0.00128 0.00010 0.00001 -0.00013 -0.00001 150 17 H 1S 0.04363 -0.00151 -0.00092 0.00638 0.00001 151 2S 0.03917 -0.00414 -0.00151 0.00674 0.00000 152 18 H 1S -0.00031 0.00000 0.00001 0.00000 0.00000 153 2S -0.00144 0.00025 -0.00025 0.00008 0.00000 154 19 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 155 2S 0.00058 -0.00005 0.00000 0.00001 0.00000 156 20 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 157 2S 0.00083 0.00000 0.00000 0.00000 0.00000 158 21 H 1S -0.00084 0.00000 0.00000 0.00000 0.00000 159 2S -0.00410 -0.00003 0.00002 0.00005 0.00000 160 22 O 1S 0.00029 -0.00009 0.00000 0.00001 -0.00003 161 2S -0.00347 0.00220 -0.00010 -0.00020 0.00070 162 2PX 0.00504 0.00078 -0.00049 0.00021 0.00088 163 2PY 0.00033 0.00101 0.00014 0.00000 0.00059 164 2PZ 0.00097 0.00336 -0.00012 0.00008 0.00031 165 3S -0.00775 0.00414 0.00024 -0.00130 0.00098 166 3PX 0.00682 0.00027 -0.00193 0.00141 0.00033 167 3PY 0.00074 0.00164 -0.00035 -0.00006 0.00123 168 3PZ 0.00199 0.00501 -0.00052 -0.00108 0.00014 169 4XX 0.00069 -0.00002 -0.00006 0.00002 0.00004 170 4YY 0.00018 0.00010 -0.00003 0.00000 0.00003 171 4ZZ -0.00030 -0.00011 0.00000 0.00002 0.00000 172 4XY 0.00008 0.00003 0.00001 -0.00002 -0.00002 173 4XZ 0.00028 0.00008 -0.00002 0.00000 0.00003 174 4YZ 0.00002 0.00009 0.00000 0.00000 -0.00002 175 23 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 176 2S 0.00012 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00027 0.00000 0.00000 0.00000 0.00001 178 2PY 0.00020 0.00000 0.00001 0.00000 0.00001 179 2PZ 0.00007 0.00000 0.00000 0.00000 0.00000 180 3S -0.00055 -0.00007 0.00008 0.00005 -0.00005 181 3PX 0.00075 0.00000 0.00002 0.00003 0.00010 182 3PY 0.00057 -0.00011 0.00013 0.00004 0.00010 183 3PZ 0.00032 0.00002 0.00001 -0.00001 0.00001 184 4XX 0.00005 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00004 0.00000 0.00000 0.00000 0.00001 186 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00003 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4XZ 0.00187 132 4YZ 0.00000 0.00104 133 15 C 1S 0.00000 0.00000 2.05238 134 2S 0.00000 0.00000 -0.01288 0.32843 135 2PX 0.00000 0.00000 0.00000 0.00000 0.33726 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00112 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 -0.03564 0.23199 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.05923 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00054 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 -0.00108 -0.00526 0.00000 143 4YY 0.00000 0.00000 -0.00115 -0.00445 0.00000 144 4ZZ 0.00000 0.00000 -0.00131 -0.00082 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 -0.00013 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S -0.00008 0.00000 0.00000 0.00003 0.00003 150 17 H 1S 0.00001 0.00214 0.00000 -0.00012 0.00000 151 2S 0.00001 0.00042 0.00014 -0.00213 0.00001 152 18 H 1S 0.00000 0.00006 -0.00188 0.03136 -0.00004 153 2S 0.00000 0.00028 -0.00117 0.01371 -0.00014 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00002 0.00000 0.00000 0.00014 0.00056 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00001 -0.00032 -0.00003 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 0.00000 0.00007 0.00001 160 22 O 1S -0.00005 -0.00001 0.00000 0.00000 0.00000 161 2S 0.00100 0.00015 0.00000 -0.00001 -0.00003 162 2PX 0.00342 0.00032 0.00000 -0.00002 0.00002 163 2PY 0.00034 0.00013 0.00000 -0.00008 -0.00007 164 2PZ -0.00006 0.00000 0.00000 0.00000 0.00000 165 3S 0.00102 0.00025 -0.00001 -0.00031 -0.00071 166 3PX 0.00169 0.00018 0.00002 -0.00058 0.00017 167 3PY 0.00027 0.00026 0.00008 -0.00244 -0.00113 168 3PZ 0.00094 0.00004 0.00000 -0.00008 0.00008 169 4XX 0.00007 0.00002 0.00000 0.00000 0.00000 170 4YY 0.00001 0.00001 0.00000 -0.00001 -0.00001 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00013 -0.00001 0.00000 0.00001 0.00001 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 -0.00004 -0.00050 176 2S 0.00000 0.00000 -0.00001 0.00072 0.00953 177 2PX 0.00000 0.00000 -0.00022 0.01199 0.03582 178 2PY 0.00000 0.00000 -0.00003 0.00128 0.00483 179 2PZ 0.00000 0.00000 -0.00004 0.00225 0.00952 180 3S -0.00001 0.00000 0.00085 -0.00726 0.01394 181 3PX 0.00000 0.00003 -0.00232 0.02364 0.03346 182 3PY -0.00001 0.00002 -0.00045 0.00404 0.00873 183 3PZ 0.00001 -0.00002 -0.00034 0.00391 0.00961 184 4XX 0.00000 0.00000 -0.00015 0.00220 0.00034 185 4YY 0.00000 0.00000 0.00000 -0.00001 0.00048 186 4ZZ 0.00000 0.00000 0.00000 -0.00019 -0.00037 187 4XY 0.00000 0.00000 -0.00006 0.00068 0.00142 188 4XZ 0.00000 0.00000 -0.00007 0.00073 0.00072 189 4YZ 0.00000 0.00000 -0.00001 0.00011 0.00036 136 137 138 139 140 136 2PY 0.40983 137 2PZ 0.00000 0.41113 138 3S 0.00000 0.00000 0.33644 139 3PX 0.00000 0.00000 0.00000 0.05439 140 3PY 0.09449 0.00000 0.00000 0.00000 0.08236 141 3PZ 0.00000 0.08799 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 -0.00728 0.00000 0.00000 143 4YY 0.00000 0.00000 -0.00229 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00188 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00005 0.00046 -0.00006 149 2S 0.00003 0.00023 -0.00018 0.00315 -0.00017 150 17 H 1S -0.00035 -0.00011 -0.00323 0.00000 -0.00290 151 2S -0.00507 -0.00152 -0.01203 0.00004 -0.00789 152 18 H 1S 0.01477 0.08604 0.04159 0.00017 0.00688 153 2S 0.00934 0.05351 0.02398 0.00009 0.00670 154 19 H 1S 0.00000 0.00000 0.00013 0.00007 -0.00002 155 2S 0.00001 0.00006 0.00115 -0.00004 0.00013 156 20 H 1S 0.00000 -0.00001 -0.00044 -0.00004 -0.00005 157 2S -0.00004 -0.00110 -0.00287 -0.00003 -0.00005 158 21 H 1S 0.00000 0.00000 0.00007 0.00001 -0.00004 159 2S 0.00000 0.00008 0.00150 0.00005 -0.00011 160 22 O 1S 0.00000 0.00000 -0.00009 0.00003 -0.00010 161 2S -0.00003 -0.00001 0.00146 -0.00034 0.00109 162 2PX -0.00012 0.00000 -0.00038 0.00013 -0.00128 163 2PY -0.00024 -0.00001 -0.00317 0.00078 -0.00424 164 2PZ -0.00004 0.00000 -0.00009 0.00014 -0.00041 165 3S 0.00113 -0.00045 0.00872 -0.00298 0.01038 166 3PX -0.00194 -0.00009 -0.00187 0.00019 -0.00378 167 3PY -0.00399 -0.00031 -0.01434 0.00221 -0.01191 168 3PZ -0.00067 -0.00009 -0.00047 0.00053 -0.00151 169 4XX -0.00003 0.00000 0.00002 0.00003 -0.00026 170 4YY -0.00005 0.00000 -0.00042 0.00008 -0.00055 171 4ZZ -0.00001 0.00000 -0.00005 0.00001 -0.00015 172 4XY 0.00009 0.00000 -0.00001 0.00002 0.00007 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00002 0.00000 0.00001 0.00002 0.00004 175 23 O 1S -0.00003 -0.00013 0.00147 0.00015 -0.00014 176 2S 0.00083 0.00249 -0.02196 -0.00333 0.00169 177 2PX 0.00496 0.01074 0.00932 0.00266 0.00105 178 2PY -0.00023 0.00093 0.00235 0.00038 0.00443 179 2PZ 0.00073 -0.00026 -0.00024 0.01050 0.00037 180 3S -0.00199 0.00462 -0.07273 -0.01068 0.00050 181 3PX 0.00693 0.01185 0.01574 0.00079 0.00149 182 3PY -0.00310 0.00188 0.00619 0.00117 0.00980 183 3PZ 0.00100 -0.00449 -0.00248 0.01735 0.00066 184 4XX 0.00087 0.00121 0.00259 -0.00030 0.00041 185 4YY 0.00000 0.00009 0.00056 0.00049 -0.00013 186 4ZZ 0.00016 -0.00005 0.00020 0.00030 0.00018 187 4XY 0.00044 0.00047 0.00029 0.00004 0.00044 188 4XZ 0.00012 0.00013 0.00018 0.00005 0.00002 189 4YZ 0.00013 -0.00001 0.00002 0.00014 0.00007 141 142 143 144 145 141 3PZ 0.06708 142 4XX 0.00000 0.00336 143 4YY 0.00000 -0.00031 0.00183 144 4ZZ 0.00000 -0.00046 -0.00012 0.00221 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00129 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S -0.00019 0.00000 0.00000 0.00000 0.00000 149 2S -0.00128 0.00010 0.00001 -0.00013 -0.00001 150 17 H 1S -0.00031 0.00000 0.00001 0.00000 0.00000 151 2S -0.00144 0.00025 -0.00025 0.00008 0.00000 152 18 H 1S 0.04363 -0.00151 -0.00092 0.00638 0.00001 153 2S 0.03917 -0.00414 -0.00151 0.00674 0.00000 154 19 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 155 2S 0.00058 -0.00005 0.00000 0.00001 0.00000 156 20 H 1S -0.00084 0.00000 0.00000 0.00000 0.00000 157 2S -0.00410 -0.00003 0.00002 0.00005 0.00000 158 21 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 159 2S 0.00083 0.00000 0.00000 0.00000 0.00000 160 22 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 161 2S 0.00012 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00027 0.00000 0.00000 0.00000 0.00001 163 2PY 0.00020 0.00000 0.00001 0.00000 0.00001 164 2PZ 0.00007 0.00000 0.00000 0.00000 0.00000 165 3S -0.00055 -0.00007 0.00008 0.00005 -0.00005 166 3PX 0.00075 0.00000 0.00002 0.00003 0.00010 167 3PY 0.00057 -0.00011 0.00013 0.00004 0.00010 168 3PZ 0.00032 0.00002 0.00001 -0.00001 0.00001 169 4XX 0.00005 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00004 0.00000 0.00000 0.00000 0.00001 171 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00003 0.00000 0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00029 -0.00009 0.00000 0.00001 -0.00003 176 2S -0.00347 0.00220 -0.00010 -0.00020 0.00070 177 2PX 0.00504 0.00078 -0.00049 0.00021 0.00088 178 2PY 0.00033 0.00101 0.00014 0.00000 0.00059 179 2PZ 0.00097 0.00336 -0.00012 0.00008 0.00031 180 3S -0.00775 0.00414 0.00024 -0.00130 0.00098 181 3PX 0.00682 0.00027 -0.00193 0.00141 0.00033 182 3PY 0.00074 0.00164 -0.00035 -0.00006 0.00123 183 3PZ 0.00199 0.00501 -0.00052 -0.00108 0.00014 184 4XX 0.00069 -0.00002 -0.00006 0.00002 0.00004 185 4YY 0.00018 0.00010 -0.00003 0.00000 0.00003 186 4ZZ -0.00030 -0.00011 0.00000 0.00002 0.00000 187 4XY 0.00008 0.00003 0.00001 -0.00002 -0.00002 188 4XZ 0.00028 0.00008 -0.00002 0.00000 0.00003 189 4YZ 0.00002 0.00009 0.00000 0.00000 -0.00002 146 147 148 149 150 146 4XZ 0.00187 147 4YZ 0.00000 0.00104 148 16 H 1S 0.00000 0.00000 0.22505 149 2S -0.00008 0.00000 0.12838 0.21948 150 17 H 1S 0.00000 0.00006 0.00000 -0.00001 0.22184 151 2S 0.00000 0.00028 -0.00001 -0.00058 0.11518 152 18 H 1S 0.00001 0.00214 0.00000 -0.00001 -0.00003 153 2S 0.00001 0.00042 -0.00001 -0.00058 -0.00109 154 19 H 1S 0.00000 0.00000 -0.00073 -0.01325 0.00000 155 2S 0.00002 0.00000 -0.01173 -0.04757 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00037 0.00000 157 2S -0.00001 0.00000 -0.00013 -0.00004 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00037 0.00000 159 2S 0.00000 0.00000 -0.00013 -0.00004 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00003 0.00000 161 2S 0.00000 0.00000 -0.00004 -0.00040 -0.00007 162 2PX 0.00000 0.00000 0.00002 0.00081 0.00000 163 2PY 0.00000 0.00000 -0.00003 -0.00088 0.00000 164 2PZ 0.00000 0.00000 -0.00027 -0.00828 -0.00026 165 3S -0.00001 0.00000 -0.00177 -0.00421 -0.00277 166 3PX 0.00000 0.00003 0.00055 0.00396 0.00091 167 3PY -0.00001 0.00002 -0.00058 -0.00298 -0.00001 168 3PZ 0.00001 -0.00002 -0.00660 -0.03298 -0.00535 169 4XX 0.00000 0.00000 -0.00001 -0.00028 0.00002 170 4YY 0.00000 0.00000 0.00000 -0.00010 0.00000 171 4ZZ 0.00000 0.00000 0.00008 0.00065 0.00009 172 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 173 4XZ 0.00000 0.00000 0.00002 0.00007 0.00009 174 4YZ 0.00000 0.00000 0.00002 -0.00019 0.00000 175 23 O 1S -0.00005 -0.00001 0.00000 0.00003 0.00000 176 2S 0.00100 0.00015 -0.00004 -0.00040 0.00000 177 2PX 0.00342 0.00032 0.00002 0.00081 0.00000 178 2PY 0.00034 0.00013 -0.00003 -0.00088 0.00000 179 2PZ -0.00006 0.00000 -0.00027 -0.00828 0.00000 180 3S 0.00102 0.00025 -0.00177 -0.00421 0.00002 181 3PX 0.00169 0.00018 0.00055 0.00396 0.00002 182 3PY 0.00027 0.00026 -0.00058 -0.00298 0.00004 183 3PZ 0.00094 0.00004 -0.00660 -0.03298 0.00000 184 4XX 0.00007 0.00002 -0.00001 -0.00028 0.00000 185 4YY 0.00001 0.00001 0.00000 -0.00010 0.00000 186 4ZZ 0.00000 0.00000 0.00008 0.00065 0.00000 187 4XY 0.00013 -0.00001 0.00000 0.00001 0.00000 188 4XZ 0.00000 0.00000 0.00002 0.00007 0.00000 189 4YZ 0.00000 0.00000 0.00002 -0.00019 0.00000 151 152 153 154 155 151 2S 0.16287 152 18 H 1S -0.00109 0.22184 153 2S -0.00382 0.11518 0.16287 154 19 H 1S 0.00001 0.00000 0.00001 0.22416 155 2S 0.00024 0.00000 0.00024 0.11528 0.16260 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00004 0.00001 0.00024 0.00000 0.00011 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00024 0.00000 -0.00004 0.00000 0.00011 160 22 O 1S 0.00014 0.00000 0.00000 0.00000 0.00008 161 2S -0.00204 0.00000 0.00004 -0.00007 -0.00144 162 2PX 0.00031 0.00000 0.00008 -0.00022 -0.00474 163 2PY -0.00001 0.00000 0.00015 -0.00004 -0.00110 164 2PZ -0.00569 0.00000 -0.00002 0.00002 0.00071 165 3S -0.01119 0.00002 0.00061 -0.00192 -0.00377 166 3PX 0.00434 0.00002 0.00058 -0.00462 -0.01771 167 3PY 0.00001 0.00004 0.00133 -0.00032 -0.00270 168 3PZ -0.02173 0.00000 -0.00013 0.00062 0.00321 169 4XX -0.00002 0.00000 0.00001 0.00012 0.00088 170 4YY 0.00002 0.00000 0.00002 0.00000 -0.00030 171 4ZZ 0.00063 0.00000 -0.00002 -0.00001 -0.00025 172 4XY 0.00000 0.00000 0.00000 0.00004 -0.00003 173 4XZ 0.00011 0.00000 -0.00001 0.00000 -0.00001 174 4YZ 0.00001 0.00000 -0.00001 0.00000 0.00001 175 23 O 1S 0.00000 0.00000 0.00014 0.00000 0.00008 176 2S 0.00004 -0.00007 -0.00204 -0.00007 -0.00144 177 2PX 0.00008 0.00000 0.00031 -0.00022 -0.00474 178 2PY 0.00015 0.00000 -0.00001 -0.00004 -0.00110 179 2PZ -0.00002 -0.00026 -0.00569 0.00002 0.00071 180 3S 0.00061 -0.00277 -0.01119 -0.00192 -0.00377 181 3PX 0.00058 0.00091 0.00434 -0.00462 -0.01771 182 3PY 0.00133 -0.00001 0.00001 -0.00032 -0.00270 183 3PZ -0.00013 -0.00535 -0.02173 0.00062 0.00321 184 4XX 0.00001 0.00002 -0.00002 0.00012 0.00088 185 4YY 0.00002 0.00000 0.00002 0.00000 -0.00030 186 4ZZ -0.00002 0.00009 0.00063 -0.00001 -0.00025 187 4XY 0.00000 0.00000 0.00000 0.00004 -0.00003 188 4XZ -0.00001 0.00009 0.00011 0.00000 -0.00001 189 4YZ -0.00001 0.00000 0.00001 0.00000 0.00001 156 157 158 159 160 156 20 H 1S 0.21467 157 2S 0.10883 0.15510 158 21 H 1S -0.00003 -0.00143 0.21467 159 2S -0.00143 -0.00711 0.10883 0.15510 160 22 O 1S 0.00000 0.00000 0.00000 -0.00001 2.07575 161 2S 0.00000 0.00000 0.00000 0.00011 -0.04131 162 2PX 0.00000 -0.00001 0.00000 0.00027 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 164 2PZ 0.00000 -0.00002 0.00000 0.00088 0.00000 165 3S 0.00000 -0.00004 0.00000 0.00143 -0.04183 166 3PX 0.00000 -0.00023 0.00003 0.00203 0.00000 167 3PY 0.00000 0.00013 0.00000 0.00004 0.00000 168 3PZ 0.00000 -0.00023 -0.00016 0.00485 0.00000 169 4XX 0.00000 0.00000 0.00000 -0.00002 -0.00054 170 4YY 0.00000 0.00000 0.00000 -0.00006 -0.00042 171 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00042 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 176 2S 0.00000 0.00011 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00027 0.00000 -0.00001 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00088 0.00000 -0.00002 0.00000 180 3S 0.00000 0.00143 0.00000 -0.00004 -0.00002 181 3PX 0.00003 0.00203 0.00000 -0.00023 0.00000 182 3PY 0.00000 0.00004 0.00000 0.00013 0.00003 183 3PZ -0.00016 0.00485 0.00000 -0.00023 0.00000 184 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00006 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00003 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 2S 0.49705 162 2PX 0.00000 0.60707 163 2PY 0.00000 0.00000 0.66105 164 2PZ 0.00000 0.00000 0.00000 0.76255 165 3S 0.45750 0.00000 0.00000 0.00000 0.78392 166 3PX 0.00000 0.18553 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21356 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.25779 0.00000 169 4XX -0.00060 0.00000 0.00000 0.00000 -0.00173 170 4YY -0.00479 0.00000 0.00000 0.00000 -0.01357 171 4ZZ -0.00476 0.00000 0.00000 0.00000 -0.00710 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00041 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00010 0.00000 -0.00125 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00041 0.00000 -0.00125 0.00000 0.00715 181 3PX 0.00000 -0.00014 0.00000 0.00000 0.00000 182 3PY -0.00072 0.00000 -0.00638 0.00000 -0.00601 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00032 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.23653 167 3PY 0.00000 0.27757 168 3PZ 0.00000 0.00000 0.35367 169 4XX 0.00000 0.00000 0.00000 0.00107 170 4YY 0.00000 0.00000 0.00000 -0.00009 0.00280 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00072 0.00000 0.00000 0.00000 177 2PX -0.00014 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00638 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00601 0.00000 -0.00003 -0.00032 181 3PX -0.00120 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02571 0.00000 -0.00009 0.00006 183 3PZ 0.00000 0.00000 0.00028 0.00000 0.00000 184 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 187 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00072 172 4XY 0.00000 0.00151 173 4XZ 0.00000 0.00000 0.00050 174 4YZ 0.00000 0.00000 0.00000 0.00134 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07575 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04131 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04183 181 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 182 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00042 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49705 177 2PX 0.00000 0.60707 178 2PY 0.00000 0.00000 0.66105 179 2PZ 0.00000 0.00000 0.00000 0.76255 180 3S 0.45750 0.00000 0.00000 0.00000 0.78392 181 3PX 0.00000 0.18553 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21356 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.25779 0.00000 184 4XX -0.00060 0.00000 0.00000 0.00000 -0.00173 185 4YY -0.00479 0.00000 0.00000 0.00000 -0.01357 186 4ZZ -0.00476 0.00000 0.00000 0.00000 -0.00710 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23653 182 3PY 0.00000 0.27757 183 3PZ 0.00000 0.00000 0.35367 184 4XX 0.00000 0.00000 0.00000 0.00107 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00280 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00072 187 4XY 0.00000 0.00151 188 4XZ 0.00000 0.00000 0.00050 189 4YZ 0.00000 0.00000 0.00000 0.00134 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68835 4 2PY 0.76739 5 2PZ 0.60150 6 3S 0.52873 7 3PX 0.24981 8 3PY 0.19742 9 3PZ 0.37916 10 4XX 0.00054 11 4YY 0.00282 12 4ZZ -0.01855 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00742 16 2 C 1S 1.99207 17 2S 0.70481 18 2PX 0.68835 19 2PY 0.76739 20 2PZ 0.60150 21 3S 0.52873 22 3PX 0.24981 23 3PY 0.19742 24 3PZ 0.37916 25 4XX 0.00054 26 4YY 0.00282 27 4ZZ -0.01855 28 4XY 0.01249 29 4XZ 0.00419 30 4YZ 0.00742 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68967 34 2PY 0.72279 35 2PZ 0.68571 36 3S 0.59376 37 3PX 0.22732 38 3PY 0.29307 39 3PZ 0.23821 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00443 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99223 47 2S 0.68035 48 2PX 0.72679 49 2PY 0.68425 50 2PZ 0.68605 51 3S 0.59554 52 3PX 0.33937 53 3PY 0.27158 54 3PZ 0.27921 55 4XX 0.00594 56 4YY -0.00231 57 4ZZ -0.00198 58 4XY 0.00707 59 4XZ 0.00964 60 4YZ 0.00715 61 5 C 1S 1.99223 62 2S 0.68035 63 2PX 0.72679 64 2PY 0.68425 65 2PZ 0.68605 66 3S 0.59554 67 3PX 0.33937 68 3PY 0.27158 69 3PZ 0.27921 70 4XX 0.00594 71 4YY -0.00231 72 4ZZ -0.00198 73 4XY 0.00707 74 4XZ 0.00964 75 4YZ 0.00715 76 6 C 1S 1.99295 77 2S 0.68124 78 2PX 0.68967 79 2PY 0.72279 80 2PZ 0.68571 81 3S 0.59376 82 3PX 0.22732 83 3PY 0.29307 84 3PZ 0.23821 85 4XX -0.00487 86 4YY 0.01098 87 4ZZ -0.00443 88 4XY 0.00600 89 4XZ 0.01053 90 4YZ 0.00589 91 7 H 1S 0.53036 92 2S 0.33893 93 8 H 1S 0.53036 94 2S 0.33893 95 9 H 1S 0.53498 96 2S 0.33526 97 10 H 1S 0.53166 98 2S 0.32674 99 11 H 1S 0.53166 100 2S 0.32674 101 12 H 1S 0.53498 102 2S 0.33526 103 13 C 1S 1.99196 104 2S 0.70812 105 2PX 0.72355 106 2PY 0.54054 107 2PZ 0.72443 108 3S 0.44564 109 3PX 0.23851 110 3PY 0.10400 111 3PZ 0.23899 112 4XX 0.01352 113 4YY 0.00481 114 4ZZ 0.01367 115 4XY 0.01892 116 4XZ 0.00673 117 4YZ 0.02046 118 14 C 1S 1.99263 119 2S 0.69812 120 2PX 0.60448 121 2PY 0.70700 122 2PZ 0.71237 123 3S 0.48222 124 3PX 0.13464 125 3PY 0.23685 126 3PZ 0.25908 127 4XX 0.00561 128 4YY -0.00071 129 4ZZ 0.00763 130 4XY 0.01051 131 4XZ 0.01487 132 4YZ 0.00796 133 15 C 1S 1.99263 134 2S 0.69812 135 2PX 0.60448 136 2PY 0.70700 137 2PZ 0.71237 138 3S 0.48222 139 3PX 0.13464 140 3PY 0.23685 141 3PZ 0.25908 142 4XX 0.00561 143 4YY -0.00071 144 4ZZ 0.00763 145 4XY 0.01051 146 4XZ 0.01487 147 4YZ 0.00796 148 16 H 1S 0.54355 149 2S 0.33668 150 17 H 1S 0.53954 151 2S 0.31928 152 18 H 1S 0.53954 153 2S 0.31928 154 19 H 1S 0.54161 155 2S 0.31444 156 20 H 1S 0.53029 157 2S 0.31908 158 21 H 1S 0.53029 159 2S 0.31908 160 22 O 1S 1.99233 161 2S 0.89298 162 2PX 0.89259 163 2PY 0.95947 164 2PZ 1.06550 165 3S 1.02010 166 3PX 0.48936 167 3PY 0.56362 168 3PZ 0.62272 169 4XX 0.00514 170 4YY -0.00267 171 4ZZ -0.00986 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89298 177 2PX 0.89259 178 2PY 0.95947 179 2PZ 1.06550 180 3S 1.02010 181 3PX 0.48936 182 3PY 0.56362 183 3PZ 0.62272 184 4XX 0.00514 185 4YY -0.00267 186 4ZZ -0.00986 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978388 0.654529 -0.051470 -0.033382 -0.025707 0.345801 2 C 0.654529 4.978389 0.345801 -0.025707 -0.033382 -0.051470 3 C -0.051470 0.345801 5.070717 0.345631 -0.039855 0.009569 4 C -0.033382 -0.025707 0.345631 5.086309 0.357700 -0.039855 5 C -0.025707 -0.033382 -0.039855 0.357700 5.086309 0.345631 6 C 0.345801 -0.051470 0.009569 -0.039855 0.345631 5.070717 7 H 0.366286 -0.047075 0.005508 -0.000176 0.003487 -0.041999 8 H -0.047075 0.366286 -0.041999 0.003487 -0.000176 0.005508 9 H 0.006781 -0.035312 0.370077 -0.040582 0.005163 -0.000012 10 H 0.002124 -0.004803 -0.030477 0.368599 -0.030339 0.001614 11 H -0.004803 0.002124 0.001614 -0.030339 0.368599 -0.030477 12 H -0.035312 0.006781 -0.000012 0.005163 -0.040582 0.370077 13 C -0.000127 -0.000127 0.001064 0.000598 0.000598 0.001064 14 C -0.033698 -0.017414 -0.048226 -0.024572 -0.025779 0.347101 15 C -0.017414 -0.033698 0.347101 -0.025779 -0.024572 -0.048226 16 H -0.000110 -0.000110 0.002683 -0.001132 -0.001132 0.002683 17 H 0.002433 0.001586 0.003268 0.000110 0.006122 -0.063453 18 H 0.001586 0.002433 -0.063453 0.006122 0.000110 0.003268 19 H 0.000015 0.000015 -0.000425 0.000148 0.000148 -0.000425 20 H 0.000880 0.005136 -0.033527 0.362093 -0.032822 0.001505 21 H 0.005136 0.000880 0.001505 -0.032822 0.362093 -0.033527 22 O 0.002475 0.000847 -0.001099 0.000880 -0.001622 -0.045183 23 O 0.000847 0.002475 -0.045183 -0.001622 0.000880 -0.001099 7 8 9 10 11 12 1 C 0.366286 -0.047075 0.006781 0.002124 -0.004803 -0.035312 2 C -0.047075 0.366286 -0.035312 -0.004803 0.002124 0.006781 3 C 0.005508 -0.041999 0.370077 -0.030477 0.001614 -0.000012 4 C -0.000176 0.003487 -0.040582 0.368599 -0.030339 0.005163 5 C 0.003487 -0.000176 0.005163 -0.030339 0.368599 -0.040582 6 C -0.041999 0.005508 -0.000012 0.001614 -0.030477 0.370077 7 H 0.593008 -0.006583 -0.000131 -0.000003 0.000493 -0.005887 8 H -0.006583 0.593008 -0.005887 0.000493 -0.000003 -0.000131 9 H -0.000131 -0.005887 0.610156 -0.002394 -0.000145 0.000000 10 H -0.000003 0.000493 -0.002394 0.591212 -0.010653 -0.000145 11 H 0.000493 -0.000003 -0.000145 -0.010653 0.591212 -0.002393 12 H -0.005887 -0.000131 0.000000 -0.000145 -0.002393 0.610156 13 C 0.000001 0.000001 -0.000361 0.000016 0.000016 -0.000361 14 C 0.002219 0.000008 0.005517 0.000200 0.004508 -0.036976 15 C 0.000008 0.002219 -0.036976 0.004508 0.000200 0.005517 16 H 0.000000 0.000000 0.000073 0.000022 0.000022 0.000073 17 H 0.000335 0.000010 -0.000168 0.000008 -0.000159 -0.004992 18 H 0.000010 0.000335 -0.004992 -0.000159 0.000008 -0.000168 19 H 0.000000 0.000000 -0.000002 -0.000002 -0.000002 -0.000002 20 H 0.000019 -0.000181 -0.001201 -0.035728 0.004165 -0.000134 21 H -0.000181 0.000019 -0.000134 0.004165 -0.035728 -0.001201 22 O -0.000051 0.000003 -0.000074 -0.000019 0.000157 0.000842 23 O 0.000003 -0.000051 0.000842 0.000157 -0.000019 -0.000074 13 14 15 16 17 18 1 C -0.000127 -0.033698 -0.017414 -0.000110 0.002433 0.001586 2 C -0.000127 -0.017414 -0.033698 -0.000110 0.001586 0.002433 3 C 0.001064 -0.048226 0.347101 0.002683 0.003268 -0.063453 4 C 0.000598 -0.024572 -0.025779 -0.001132 0.000110 0.006122 5 C 0.000598 -0.025779 -0.024572 -0.001132 0.006122 0.000110 6 C 0.001064 0.347101 -0.048226 0.002683 -0.063453 0.003268 7 H 0.000001 0.002219 0.000008 0.000000 0.000335 0.000010 8 H 0.000001 0.000008 0.002219 0.000000 0.000010 0.000335 9 H -0.000361 0.005517 -0.036976 0.000073 -0.000168 -0.004992 10 H 0.000016 0.000200 0.004508 0.000022 0.000008 -0.000159 11 H 0.000016 0.004508 0.000200 0.000022 -0.000159 0.000008 12 H -0.000361 -0.036976 0.005517 0.000073 -0.004992 -0.000168 13 C 4.642492 -0.057815 -0.057815 0.352738 0.005700 0.005700 14 C -0.057815 4.895971 0.330841 0.002000 0.375349 -0.036488 15 C -0.057815 0.330841 4.895971 0.002000 -0.036488 0.375349 16 H 0.352738 0.002000 0.002000 0.701301 -0.000609 -0.000609 17 H 0.005700 0.375349 -0.036488 -0.000609 0.615081 -0.006021 18 H 0.005700 -0.036488 0.375349 -0.000609 -0.006021 0.615081 19 H 0.373250 0.002840 0.002840 -0.073288 0.000245 0.000245 20 H -0.000483 0.002525 -0.009886 0.000188 -0.000040 0.000254 21 H -0.000483 -0.009886 0.002525 0.000188 0.000254 -0.000040 22 O 0.264093 0.227065 -0.032028 -0.053377 -0.042450 0.002698 23 O 0.264093 -0.032028 0.227065 -0.053377 0.002698 -0.042450 19 20 21 22 23 1 C 0.000015 0.000880 0.005136 0.002475 0.000847 2 C 0.000015 0.005136 0.000880 0.000847 0.002475 3 C -0.000425 -0.033527 0.001505 -0.001099 -0.045183 4 C 0.000148 0.362093 -0.032822 0.000880 -0.001622 5 C 0.000148 -0.032822 0.362093 -0.001622 0.000880 6 C -0.000425 0.001505 -0.033527 -0.045183 -0.001099 7 H 0.000000 0.000019 -0.000181 -0.000051 0.000003 8 H 0.000000 -0.000181 0.000019 0.000003 -0.000051 9 H -0.000002 -0.001201 -0.000134 -0.000074 0.000842 10 H -0.000002 -0.035728 0.004165 -0.000019 0.000157 11 H -0.000002 0.004165 -0.035728 0.000157 -0.000019 12 H -0.000002 -0.000134 -0.001201 0.000842 -0.000074 13 C 0.373250 -0.000483 -0.000483 0.264093 0.264093 14 C 0.002840 0.002525 -0.009886 0.227065 -0.032028 15 C 0.002840 -0.009886 0.002525 -0.032028 0.227065 16 H -0.073288 0.000188 0.000188 -0.053377 -0.053377 17 H 0.000245 -0.000040 0.000254 -0.042450 0.002698 18 H 0.000245 0.000254 -0.000040 0.002698 -0.042450 19 H 0.617308 0.000120 0.000120 -0.033547 -0.033547 20 H 0.000120 0.587429 -0.010007 -0.000388 0.009451 21 H 0.000120 -0.010007 0.587429 0.009451 -0.000388 22 O -0.033547 -0.000388 0.009451 8.257499 -0.048481 23 O -0.033547 0.009451 -0.000388 -0.048481 8.257499 Mulliken charges: 1 1 C -0.118181 2 C -0.118181 3 C -0.148814 4 C -0.280872 5 C -0.280871 6 C -0.148814 7 H 0.130710 8 H 0.130710 9 H 0.129764 10 H 0.141603 11 H 0.141603 12 H 0.129764 13 C 0.206150 14 C 0.126737 15 C 0.126737 16 H 0.119773 17 H 0.141180 18 H 0.141180 19 H 0.143946 20 H 0.150631 21 H 0.150631 22 O -0.507692 23 O -0.507692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012528 2 C 0.012528 3 C -0.019050 4 C 0.011362 5 C 0.011363 6 C -0.019050 13 C 0.469869 14 C 0.267917 15 C 0.267917 22 O -0.507692 23 O -0.507692 Electronic spatial extent (au): = 1323.7872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3918 Y= 0.0000 Z= 0.1113 Tot= 1.3962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4547 YY= -66.6844 ZZ= -63.5008 XY= 0.0000 XZ= -2.2596 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4252 YY= -1.8044 ZZ= 1.3792 XY= 0.0000 XZ= -2.2596 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0786 YYY= 0.0000 ZZZ= -2.8454 XYY= 8.7964 XXY= 0.0000 XXZ= 1.6122 XZZ= -5.9677 YZZ= 0.0000 YYZ= -2.2157 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4152 YYYY= -446.1863 ZZZZ= -383.2932 XXXY= 0.0001 XXXZ= -18.3768 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7261 ZZZY= 0.0000 XXYY= -234.1484 XXZZ= -209.5680 YYZZ= -135.8174 XXYZ= 0.0000 YYXZ= -4.1045 ZZXY= 0.0000 N-N= 6.768630948613D+02 E-N=-2.518919305933D+03 KE= 4.960159123120D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151868 29.025960 2 O -19.151864 29.025942 3 O -10.276343 15.888577 4 O -10.237931 15.886699 5 O -10.237747 15.895165 6 O -10.192114 15.895088 7 O -10.192085 15.885739 8 O -10.185276 15.874783 9 O -10.184434 15.888907 10 O -10.182565 15.882782 11 O -10.182382 15.889136 12 O -1.082094 2.272802 13 O -0.991865 2.735882 14 O -0.862655 1.369826 15 O -0.752330 1.585627 16 O -0.749531 1.504876 17 O -0.741179 1.508572 18 O -0.641647 1.710590 19 O -0.618425 1.580705 20 O -0.592224 1.504926 21 O -0.587782 1.481420 22 O -0.527920 1.019465 23 O -0.509601 1.090774 24 O -0.497671 1.537293 25 O -0.485239 1.472803 26 O -0.448401 1.147874 27 O -0.437924 1.530355 28 O -0.433305 1.391361 29 O -0.405290 1.380347 30 O -0.405018 1.341620 31 O -0.394977 1.177363 32 O -0.386036 1.201151 33 O -0.376013 1.489394 34 O -0.351894 1.595631 35 O -0.336024 2.231319 36 O -0.323661 1.653738 37 O -0.307095 1.458049 38 O -0.299914 1.564454 39 O -0.262141 2.081612 40 O -0.261325 1.600524 41 O -0.237762 1.748825 42 V 0.012026 1.420231 43 V 0.081312 0.928732 44 V 0.101556 1.055328 45 V 0.109084 0.991258 46 V 0.130753 1.878173 47 V 0.135958 1.148806 48 V 0.140701 1.553107 49 V 0.144970 1.063343 50 V 0.154705 1.194234 51 V 0.171902 1.350686 52 V 0.173260 1.566532 53 V 0.176148 1.276466 54 V 0.201949 1.734198 55 V 0.205323 1.205638 56 V 0.210608 1.595759 57 V 0.220324 1.669290 58 V 0.223704 1.688258 59 V 0.227625 1.185879 60 V 0.239952 1.565184 61 V 0.246708 1.892401 62 V 0.255256 1.660672 63 V 0.280603 1.671717 64 V 0.317106 2.497754 65 V 0.345329 1.893842 66 V 0.398534 2.188006 67 V 0.422388 2.114236 68 V 0.487704 1.683481 69 V 0.500243 1.875505 70 V 0.516276 1.797658 71 V 0.538517 1.936067 72 V 0.551921 2.648132 73 V 0.555066 2.023333 74 V 0.564238 2.297645 75 V 0.595828 2.315315 76 V 0.595945 2.436809 77 V 0.611351 2.341798 78 V 0.622481 2.206300 79 V 0.635293 2.521516 80 V 0.640685 2.283600 81 V 0.667168 2.360168 82 V 0.675193 2.460817 83 V 0.678741 2.701864 84 V 0.710890 2.371053 85 V 0.711447 2.257877 86 V 0.768197 2.208602 87 V 0.784705 2.153944 88 V 0.807901 2.692800 89 V 0.811040 2.248467 90 V 0.825109 2.395557 91 V 0.831619 2.609946 92 V 0.845358 2.781318 93 V 0.848332 2.795773 94 V 0.852546 2.492061 95 V 0.864635 2.688428 96 V 0.867545 2.607057 97 V 0.880287 2.586219 98 V 0.899097 2.533470 99 V 0.916046 2.689499 100 V 0.920770 2.403056 101 V 0.933902 2.519119 102 V 0.940847 2.863649 103 V 0.948592 2.797785 104 V 0.963696 2.539150 105 V 1.026920 2.599342 106 V 1.031835 2.802058 107 V 1.087910 2.313188 108 V 1.106457 2.872814 109 V 1.112263 3.112556 110 V 1.160208 2.386314 111 V 1.174724 2.557518 112 V 1.198125 2.562645 113 V 1.213627 2.288391 114 V 1.256122 2.482656 115 V 1.304639 2.609478 116 V 1.330258 2.550496 117 V 1.373166 2.938721 118 V 1.392215 2.867695 119 V 1.485062 2.626474 120 V 1.489114 2.678622 121 V 1.532472 2.725970 122 V 1.583431 2.743560 123 V 1.609173 2.759398 124 V 1.626435 2.899218 125 V 1.638758 2.834822 126 V 1.671293 2.897601 127 V 1.699207 2.985459 128 V 1.712333 3.009058 129 V 1.743363 2.988812 130 V 1.766110 3.037280 131 V 1.771589 3.108016 132 V 1.781072 3.047402 133 V 1.835698 3.347783 134 V 1.837351 3.057659 135 V 1.871340 3.326614 136 V 1.905995 3.274059 137 V 1.925603 3.387078 138 V 1.932710 3.290475 139 V 1.996948 3.539811 140 V 2.010702 3.861262 141 V 2.014893 3.693466 142 V 2.021912 3.390845 143 V 2.051570 3.636894 144 V 2.056780 3.503262 145 V 2.072808 3.515891 146 V 2.096537 3.527803 147 V 2.125014 3.542431 148 V 2.129870 3.630655 149 V 2.187531 3.452632 150 V 2.210556 3.741712 151 V 2.216067 3.872521 152 V 2.244317 3.804847 153 V 2.262802 3.674954 154 V 2.310522 3.760569 155 V 2.366519 3.767609 156 V 2.373332 3.814523 157 V 2.391390 3.785647 158 V 2.412183 3.733447 159 V 2.441128 4.009450 160 V 2.462970 3.893099 161 V 2.468317 3.931967 162 V 2.488410 3.944737 163 V 2.544832 3.988384 164 V 2.572707 4.036513 165 V 2.623518 4.312563 166 V 2.670038 4.163142 167 V 2.676461 4.200094 168 V 2.695440 4.183589 169 V 2.706836 4.236217 170 V 2.727072 4.238438 171 V 2.777317 4.474803 172 V 2.820866 4.339585 173 V 2.825696 4.374249 174 V 2.869037 4.648091 175 V 2.898804 4.625998 176 V 2.926867 4.663879 177 V 2.990797 4.591310 178 V 3.155622 5.126503 179 V 4.018320 10.852873 180 V 4.174603 10.154191 181 V 4.214252 10.610196 182 V 4.268144 10.215405 183 V 4.274234 10.388375 184 V 4.414637 10.638592 185 V 4.428137 10.559171 186 V 4.560245 10.555384 187 V 4.564701 10.636765 188 V 4.712876 11.132800 189 V 5.031583 12.108079 Total kinetic energy from orbitals= 4.960159123120D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d)|C9H12O2|CP2215|23- Mar-2018|0||# opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1| C,-0.3434780468,-0.4964600651,-0.0062605658|C,-0.3431987012,-1.8359839 278,-0.0051385547|C,0.8689927007,-2.4610593294,0.6532474761|C,0.944616 4417,-1.9413911018,2.1159381837|C,0.9442902992,-0.3869628258,2.1146368 422|C,0.8684517784,0.1302232458,0.6510778669|H,-1.1429873999,0.1090712 192,-0.4251177374|H,-1.1424552374,-2.4425493985,-0.4229806089|H,0.8453 838885,-3.5546799025,0.6313731341|H,0.0901732901,-2.3322726187,2.67733 18118|H,0.0896818219,0.0044995471,2.6753736735|H,0.8443864077,1.223795 6786,0.6273717024|C,3.9512079155,-1.1644597596,1.0309384027|C,2.105191 6594,-0.388419799,-0.1285499667|C,2.1055154338,-1.9432060116,-0.127249 9868|H,3.8137224575,-1.1635749747,2.1247928322|H,2.092090139,0.0187241 956,-1.1442752889|H,2.092582272,-2.3520535151,-1.1422928474|H,5.022961 794,-1.1644305455,0.7979446223|H,1.8472284225,-2.3405341634,2.58994030 04|H,1.8467335409,0.0133522629,2.5879715583|O,3.3543908197,-0.01988110 24,0.4564431828|O,3.3548692027,-2.3102452881,0.4583559671||Version=EM6 4W-G09RevD.01|State=1-A|HF=-500.58488|RMSD=7.793e-009|RMSF=6.338e-005| Dipole=-0.5481029,-0.0000841,0.0363844|Quadrupole=0.2708892,-1.3415287 ,1.0706395,0.0017337,1.6697287,0.0023589|PG=C01 [X(C9H12O2)]||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 12 minutes 52.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 11:25:44 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_exo_B3LYP_product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3434780468,-0.4964600651,-0.0062605658 C,0,-0.3431987012,-1.8359839278,-0.0051385547 C,0,0.8689927007,-2.4610593294,0.6532474761 C,0,0.9446164417,-1.9413911018,2.1159381837 C,0,0.9442902992,-0.3869628258,2.1146368422 C,0,0.8684517784,0.1302232458,0.6510778669 H,0,-1.1429873999,0.1090712192,-0.4251177374 H,0,-1.1424552374,-2.4425493985,-0.4229806089 H,0,0.8453838885,-3.5546799025,0.6313731341 H,0,0.0901732901,-2.3322726187,2.6773318118 H,0,0.0896818219,0.0044995471,2.6753736735 H,0,0.8443864077,1.2237956786,0.6273717024 C,0,3.9512079155,-1.1644597596,1.0309384027 C,0,2.1051916594,-0.388419799,-0.1285499667 C,0,2.1055154338,-1.9432060116,-0.1272499868 H,0,3.8137224575,-1.1635749747,2.1247928322 H,0,2.092090139,0.0187241956,-1.1442752889 H,0,2.092582272,-2.3520535151,-1.1422928474 H,0,5.022961794,-1.1644305455,0.7979446223 H,0,1.8472284225,-2.3405341634,2.5899403004 H,0,1.8467335409,0.0133522629,2.5879715583 O,0,3.3543908197,-0.0198811024,0.4564431828 O,0,3.3548692027,-2.3102452881,0.4583559671 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5145 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5145 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.5512 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5544 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0945 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.0949 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5541 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(5,21) 1.0949 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.5512 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.1025 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.4129 calculate D2E/DX2 analytically ! ! R20 R(13,23) 1.4129 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5548 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0944 calculate D2E/DX2 analytically ! ! R23 R(14,22) 1.4278 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.0944 calculate D2E/DX2 analytically ! ! R25 R(15,23) 1.4278 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4103 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.89 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.6939 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4103 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.89 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.6939 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.0651 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.7428 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 106.35 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 110.7387 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 108.8525 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 109.9274 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.4866 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.9857 calculate D2E/DX2 analytically ! ! A15 A(3,4,20) 109.007 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9396 calculate D2E/DX2 analytically ! ! A17 A(5,4,20) 111.4137 calculate D2E/DX2 analytically ! ! A18 A(10,4,20) 106.9372 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.4866 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9396 calculate D2E/DX2 analytically ! ! A21 A(4,5,21) 111.4137 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.9857 calculate D2E/DX2 analytically ! ! A23 A(6,5,21) 109.007 calculate D2E/DX2 analytically ! ! A24 A(11,5,21) 106.9372 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.065 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.7428 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 106.3501 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.7387 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 108.8525 calculate D2E/DX2 analytically ! ! A30 A(12,6,14) 109.9274 calculate D2E/DX2 analytically ! ! A31 A(16,13,19) 109.4288 calculate D2E/DX2 analytically ! ! A32 A(16,13,22) 110.4937 calculate D2E/DX2 analytically ! ! A33 A(16,13,23) 110.4937 calculate D2E/DX2 analytically ! ! A34 A(19,13,22) 109.0483 calculate D2E/DX2 analytically ! ! A35 A(19,13,23) 109.0483 calculate D2E/DX2 analytically ! ! A36 A(22,13,23) 108.293 calculate D2E/DX2 analytically ! ! A37 A(6,14,15) 109.517 calculate D2E/DX2 analytically ! ! A38 A(6,14,17) 109.4229 calculate D2E/DX2 analytically ! ! A39 A(6,14,22) 113.9114 calculate D2E/DX2 analytically ! ! A40 A(15,14,17) 111.8893 calculate D2E/DX2 analytically ! ! A41 A(15,14,22) 104.9275 calculate D2E/DX2 analytically ! ! A42 A(17,14,22) 107.1411 calculate D2E/DX2 analytically ! ! A43 A(3,15,14) 109.517 calculate D2E/DX2 analytically ! ! A44 A(3,15,18) 109.4229 calculate D2E/DX2 analytically ! ! A45 A(3,15,23) 113.9114 calculate D2E/DX2 analytically ! ! A46 A(14,15,18) 111.8893 calculate D2E/DX2 analytically ! ! A47 A(14,15,23) 104.9275 calculate D2E/DX2 analytically ! ! A48 A(18,15,23) 107.1411 calculate D2E/DX2 analytically ! ! A49 A(13,22,14) 109.091 calculate D2E/DX2 analytically ! ! A50 A(13,23,15) 109.091 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.1334 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.1334 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.7674 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5083 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,14) 58.97 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 121.3871 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -1.3372 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,14) -121.8755 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.7674 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -179.5083 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -58.97 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -121.3872 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 1.3371 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 121.8754 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.7932 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 66.717 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,20) -176.9005 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.7328 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -57.2225 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,20) 59.16 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) 60.3105 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) -178.1792 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,20) -61.7967 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,14) 55.8803 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,18) -67.1029 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,23) 173.0169 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,14) -60.3293 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,18) 176.6875 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,23) 56.8074 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,14) 178.2177 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,18) 55.2345 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,23) -64.6457 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.325 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,21) -120.6547 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.3253 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,21) 119.0201 calculate D2E/DX2 analytically ! ! D41 D(20,4,5,6) 120.6545 calculate D2E/DX2 analytically ! ! D42 D(20,4,5,11) -119.0204 calculate D2E/DX2 analytically ! ! D43 D(20,4,5,21) -0.0001 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7934 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.7329 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,14) -60.3104 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -66.7169 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 57.2226 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,14) 178.1793 calculate D2E/DX2 analytically ! ! D50 D(21,5,6,1) 176.9006 calculate D2E/DX2 analytically ! ! D51 D(21,5,6,12) -59.1598 calculate D2E/DX2 analytically ! ! D52 D(21,5,6,14) 61.7968 calculate D2E/DX2 analytically ! ! D53 D(1,6,14,15) -55.8801 calculate D2E/DX2 analytically ! ! D54 D(1,6,14,17) 67.1031 calculate D2E/DX2 analytically ! ! D55 D(1,6,14,22) -173.0168 calculate D2E/DX2 analytically ! ! D56 D(5,6,14,15) 60.3295 calculate D2E/DX2 analytically ! ! D57 D(5,6,14,17) -176.6874 calculate D2E/DX2 analytically ! ! D58 D(5,6,14,22) -56.8072 calculate D2E/DX2 analytically ! ! D59 D(12,6,14,15) -178.2175 calculate D2E/DX2 analytically ! ! D60 D(12,6,14,17) -55.2343 calculate D2E/DX2 analytically ! ! D61 D(12,6,14,22) 64.6458 calculate D2E/DX2 analytically ! ! D62 D(16,13,22,14) -101.9386 calculate D2E/DX2 analytically ! ! D63 D(19,13,22,14) 137.7479 calculate D2E/DX2 analytically ! ! D64 D(23,13,22,14) 19.2068 calculate D2E/DX2 analytically ! ! D65 D(16,13,23,15) 101.9385 calculate D2E/DX2 analytically ! ! D66 D(19,13,23,15) -137.748 calculate D2E/DX2 analytically ! ! D67 D(22,13,23,15) -19.2069 calculate D2E/DX2 analytically ! ! D68 D(6,14,15,3) -0.0001 calculate D2E/DX2 analytically ! ! D69 D(6,14,15,18) 121.509 calculate D2E/DX2 analytically ! ! D70 D(6,14,15,23) -122.6529 calculate D2E/DX2 analytically ! ! D71 D(17,14,15,3) -121.5092 calculate D2E/DX2 analytically ! ! D72 D(17,14,15,18) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(17,14,15,23) 115.838 calculate D2E/DX2 analytically ! ! D74 D(22,14,15,3) 122.6527 calculate D2E/DX2 analytically ! ! D75 D(22,14,15,18) -115.8382 calculate D2E/DX2 analytically ! ! D76 D(22,14,15,23) -0.0001 calculate D2E/DX2 analytically ! ! D77 D(6,14,22,13) 108.2605 calculate D2E/DX2 analytically ! ! D78 D(15,14,22,13) -11.5028 calculate D2E/DX2 analytically ! ! D79 D(17,14,22,13) -130.5805 calculate D2E/DX2 analytically ! ! D80 D(3,15,23,13) -108.2603 calculate D2E/DX2 analytically ! ! D81 D(14,15,23,13) 11.503 calculate D2E/DX2 analytically ! ! D82 D(18,15,23,13) 130.5807 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343478 -0.496460 -0.006261 2 6 0 -0.343199 -1.835984 -0.005139 3 6 0 0.868993 -2.461059 0.653247 4 6 0 0.944616 -1.941391 2.115938 5 6 0 0.944290 -0.386963 2.114637 6 6 0 0.868452 0.130223 0.651078 7 1 0 -1.142987 0.109071 -0.425118 8 1 0 -1.142455 -2.442549 -0.422981 9 1 0 0.845384 -3.554680 0.631373 10 1 0 0.090173 -2.332273 2.677332 11 1 0 0.089682 0.004500 2.675374 12 1 0 0.844386 1.223796 0.627372 13 6 0 3.951208 -1.164460 1.030938 14 6 0 2.105192 -0.388420 -0.128550 15 6 0 2.105515 -1.943206 -0.127250 16 1 0 3.813722 -1.163575 2.124793 17 1 0 2.092090 0.018724 -1.144275 18 1 0 2.092582 -2.352054 -1.142293 19 1 0 5.022962 -1.164431 0.797945 20 1 0 1.847228 -2.340534 2.589940 21 1 0 1.846734 0.013352 2.587972 22 8 0 3.354391 -0.019881 0.456443 23 8 0 3.354869 -2.310245 0.458356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339524 0.000000 3 C 2.400976 1.514463 0.000000 4 C 2.872410 2.483656 1.554104 0.000000 5 C 2.483655 2.872410 2.538347 1.554429 0.000000 6 C 1.514463 2.400976 2.591284 2.538346 1.554104 7 H 1.086888 2.144594 3.437515 3.875494 3.324625 8 H 2.144594 1.086888 2.281344 3.324626 3.875493 9 H 3.342556 2.184443 1.094094 2.194648 3.499184 10 H 3.280233 2.762202 2.172571 1.094543 2.197811 11 H 2.762200 3.280230 3.282575 2.197811 1.094543 12 H 2.184443 3.342556 3.685028 3.499183 2.194648 13 C 4.468370 4.468370 3.365096 3.289444 3.289446 14 C 2.454101 2.846979 2.536775 2.965869 2.525783 15 C 2.846978 2.454100 1.551237 2.525784 2.965871 16 H 4.718977 4.718976 3.538410 2.972683 2.972687 17 H 2.737240 3.266222 3.297936 3.973379 3.478870 18 H 3.266219 2.737239 2.175550 3.478870 3.973380 19 H 5.467322 5.467322 4.354038 4.355878 4.355881 20 H 3.865238 3.433217 2.173074 1.094852 2.204008 21 H 3.433217 3.865238 3.289658 2.204008 1.094852 22 O 3.757054 4.145293 3.489310 3.500448 2.948379 23 O 4.145293 3.757054 2.498061 2.948381 3.500453 6 7 8 9 10 6 C 0.000000 7 H 2.281344 0.000000 8 H 3.437515 2.551622 0.000000 9 H 3.685028 4.300333 2.509980 0.000000 10 H 3.282576 4.135945 3.338184 2.500114 0.000000 11 H 2.172571 3.338181 4.135941 4.173342 2.336773 12 H 1.094094 2.509980 4.300333 4.778477 4.173343 13 C 3.365098 5.449111 5.449110 3.939410 4.356832 14 C 1.551237 3.299412 3.854004 3.491390 3.963816 15 C 2.536775 3.854003 3.299411 2.181809 3.475436 16 H 3.538413 5.717573 5.717571 4.093741 3.941570 17 H 2.175550 3.315279 4.128004 4.180481 4.913200 18 H 3.297934 4.128000 3.315278 2.479457 4.312721 19 H 4.354039 6.413783 6.413783 4.815931 5.406325 20 H 3.289656 4.902299 4.245740 2.512733 1.759247 21 H 2.173074 4.245739 4.902299 4.190684 2.931799 22 O 2.498061 4.584778 5.183081 4.338262 4.575436 23 O 3.489312 5.183081 4.584778 2.806434 3.947477 11 12 13 14 15 11 H 0.000000 12 H 2.500115 0.000000 13 C 4.356836 3.939412 0.000000 14 C 3.475436 2.181808 2.313964 0.000000 15 C 3.963817 3.491389 2.313963 1.554787 0.000000 16 H 3.941575 4.093747 1.102461 2.932149 2.932148 17 H 4.312721 2.479455 3.096417 1.094365 2.209907 18 H 4.913200 4.180479 3.096418 2.209907 1.094365 19 H 5.406329 4.815933 1.096787 3.158159 3.158159 20 H 2.931800 4.190682 2.870604 3.356707 2.758207 21 H 1.759246 2.512733 2.870611 2.758208 3.356712 22 O 3.947477 2.806434 1.412903 1.427773 2.366340 23 O 4.575441 4.338264 1.412903 2.366340 1.427773 16 17 18 19 20 16 H 0.000000 17 H 3.879260 0.000000 18 H 3.879259 2.370779 0.000000 19 H 1.795212 3.709728 3.709730 0.000000 20 H 2.338524 4.423847 3.740307 3.831416 0.000000 21 H 2.338533 3.740307 4.423851 3.831422 2.353887 22 O 2.074226 2.038920 3.096312 2.052010 3.494106 23 O 2.074225 3.096310 2.038920 2.052010 2.611044 21 22 23 21 H 0.000000 22 O 2.611043 0.000000 23 O 3.494115 2.290365 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 2.018221 -0.669759 -0.669806 2 6 0 2.018221 0.669765 -0.669802 3 6 0 0.797381 1.295642 -0.028375 4 6 0 0.701886 0.777211 1.433592 5 6 0 0.701889 -0.777218 1.433588 6 6 0 0.797383 -1.295641 -0.028382 7 1 0 2.823185 -1.275806 -1.077318 8 1 0 2.823183 1.275816 -1.077310 9 1 0 0.821523 2.389239 -0.050838 10 1 0 1.548751 1.168383 2.006154 11 1 0 1.548757 -1.168390 2.006147 12 1 0 0.821527 -2.389238 -0.050851 13 6 0 -2.289941 -0.000001 0.308712 14 6 0 -0.428596 -0.777392 -0.825081 15 6 0 -0.428596 0.777395 -0.825079 16 1 0 -2.167248 -0.000001 1.404324 17 1 0 -0.401860 -1.185386 -1.840198 18 1 0 -0.401859 1.185392 -1.840194 19 1 0 -3.358448 -0.000002 0.061258 20 1 0 -0.206961 1.176937 1.895022 21 1 0 -0.206955 -1.176951 1.895018 22 8 0 -1.685666 -1.145183 -0.256714 23 8 0 -1.685668 1.145182 -0.256713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111652 1.1810592 1.0822733 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.813885786011 -1.265661037359 -1.265749102012 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 3.813885786011 -1.265661037359 -1.265749102012 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 3.813885786011 -1.265661037359 -1.265749102012 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.813885786011 -1.265661037359 -1.265749102012 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.813884230145 1.265673154661 -1.265741414283 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.813884230145 1.265673154661 -1.265741414283 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.813884230145 1.265673154661 -1.265741414283 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.813884230145 1.265673154661 -1.265741414283 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506831265939 2.448408783428 -0.053621234311 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.506831265939 2.448408783428 -0.053621234311 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.506831265939 2.448408783428 -0.053621234311 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506831265939 2.448408783428 -0.053621234311 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.326372307209 1.468715070068 2.709096046979 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.326372307209 1.468715070068 2.709096046979 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.326372307209 1.468715070068 2.709096046979 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.326372307209 1.468715070068 2.709096046979 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.326377837645 -1.468729758809 2.709088456860 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.326377837645 -1.468729758809 2.709088456860 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.326377837645 -1.468729758809 2.709088456860 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.326377837645 -1.468729758809 2.709088456860 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.506835261046 -2.448407439708 -0.053634393296 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.506835261046 -2.448407439708 -0.053634393296 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.506835261046 -2.448407439708 -0.053634393296 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.506835261046 -2.448407439708 -0.053634393296 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.335045842899 -2.410923701030 -2.035835158687 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.335045842899 -2.410923701030 -2.035835158687 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.335042798070 2.410942257649 -2.035820814773 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.335042798070 2.410942257649 -2.035820814773 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.552452984416 4.515007618765 -0.096069924763 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.552452984416 4.515007618765 -0.096069924763 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.926715638384 2.207923399809 3.791082469715 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 2.926715638384 2.207923399809 3.791082469715 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.926726225172 -2.207937676455 3.791067628991 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 2.926726225172 -2.207937676455 3.791067628991 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.552460344394 -4.515005924851 -0.096095223345 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 1.552460344394 -4.515005924851 -0.096095223345 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -4.327360662283 -0.000001423939 0.583380809091 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 -4.327360662283 -0.000001423939 0.583380809091 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 -4.327360662283 -0.000001423939 0.583380809091 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -4.327360662283 -0.000001423939 0.583380809091 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -0.809929001004 -1.469058010088 -1.559177119966 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -0.809929001004 -1.469058010088 -1.559177119966 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -0.809929001004 -1.469058010088 -1.559177119966 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -0.809929001004 -1.469058010088 -1.559177119966 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 -0.809929873758 1.469063217621 -1.559172604831 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 -0.809929873758 1.469063217621 -1.559172604831 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 -0.809929873758 1.469063217621 -1.559172604831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 -0.809929873758 1.469063217621 -1.559172604831 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -4.095505533280 -0.000002320943 2.653788691873 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -4.095505533280 -0.000002320943 2.653788691873 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -0.759405964178 -2.240055437841 -3.477469472633 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -0.759405964178 -2.240055437841 -3.477469472633 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -0.759404340048 2.240066820129 -3.477462171998 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -0.759404340048 2.240066820129 -3.477462171998 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -6.346547743331 -0.000002888120 0.115760084138 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -6.346547743331 -0.000002888120 0.115760084138 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.391099268767 2.224088149400 3.581073097537 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.391099268767 2.224088149400 3.581073097537 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -0.391089051355 -2.224114198334 3.581065205430 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -0.391089051355 -2.224114198334 3.581065205430 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.185447712758 -2.164081419223 -0.485120024166 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 O22 Shell 62 SP 3 bf 161 - 164 -3.185447712758 -2.164081419223 -0.485120024166 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 O22 Shell 63 SP 1 bf 165 - 168 -3.185447712758 -2.164081419223 -0.485120024166 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.185447712758 -2.164081419223 -0.485120024166 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.185451642003 2.164081240044 -0.485117610442 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 O23 Shell 66 SP 3 bf 176 - 179 -3.185451642003 2.164081240044 -0.485117610442 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 O23 Shell 67 SP 1 bf 180 - 183 -3.185451642003 2.164081240044 -0.485117610442 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.185451642003 2.164081240044 -0.485117610442 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8630948613 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_exo_B3LYP_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879996 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.97D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D+01 8.23D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.51D-05. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.03D-13 5.86D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.40D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 397 with 72 vectors. Isotropic polarizability for W= 0.000000 87.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15187 -19.15186 -10.27634 -10.23793 -10.23775 Alpha occ. eigenvalues -- -10.19211 -10.19209 -10.18528 -10.18443 -10.18256 Alpha occ. eigenvalues -- -10.18238 -1.08209 -0.99187 -0.86265 -0.75233 Alpha occ. eigenvalues -- -0.74953 -0.74118 -0.64165 -0.61842 -0.59222 Alpha occ. eigenvalues -- -0.58778 -0.52792 -0.50960 -0.49767 -0.48524 Alpha occ. eigenvalues -- -0.44840 -0.43792 -0.43330 -0.40529 -0.40502 Alpha occ. eigenvalues -- -0.39498 -0.38604 -0.37601 -0.35189 -0.33602 Alpha occ. eigenvalues -- -0.32366 -0.30709 -0.29991 -0.26214 -0.26132 Alpha occ. eigenvalues -- -0.23776 Alpha virt. eigenvalues -- 0.01203 0.08131 0.10156 0.10908 0.13075 Alpha virt. eigenvalues -- 0.13596 0.14070 0.14497 0.15470 0.17190 Alpha virt. eigenvalues -- 0.17326 0.17615 0.20195 0.20532 0.21061 Alpha virt. eigenvalues -- 0.22032 0.22370 0.22763 0.23995 0.24671 Alpha virt. eigenvalues -- 0.25526 0.28060 0.31711 0.34533 0.39853 Alpha virt. eigenvalues -- 0.42239 0.48770 0.50024 0.51628 0.53852 Alpha virt. eigenvalues -- 0.55192 0.55507 0.56424 0.59583 0.59594 Alpha virt. eigenvalues -- 0.61135 0.62248 0.63529 0.64069 0.66717 Alpha virt. eigenvalues -- 0.67519 0.67874 0.71089 0.71145 0.76820 Alpha virt. eigenvalues -- 0.78471 0.80790 0.81104 0.82511 0.83162 Alpha virt. eigenvalues -- 0.84536 0.84833 0.85255 0.86464 0.86755 Alpha virt. eigenvalues -- 0.88029 0.89910 0.91605 0.92077 0.93390 Alpha virt. eigenvalues -- 0.94085 0.94859 0.96370 1.02692 1.03184 Alpha virt. eigenvalues -- 1.08791 1.10646 1.11226 1.16021 1.17472 Alpha virt. eigenvalues -- 1.19813 1.21363 1.25612 1.30464 1.33026 Alpha virt. eigenvalues -- 1.37317 1.39221 1.48506 1.48911 1.53247 Alpha virt. eigenvalues -- 1.58343 1.60917 1.62643 1.63876 1.67129 Alpha virt. eigenvalues -- 1.69921 1.71233 1.74336 1.76611 1.77159 Alpha virt. eigenvalues -- 1.78107 1.83570 1.83735 1.87134 1.90599 Alpha virt. eigenvalues -- 1.92560 1.93271 1.99695 2.01070 2.01489 Alpha virt. eigenvalues -- 2.02191 2.05157 2.05678 2.07281 2.09654 Alpha virt. eigenvalues -- 2.12501 2.12987 2.18753 2.21056 2.21607 Alpha virt. eigenvalues -- 2.24432 2.26280 2.31052 2.36652 2.37333 Alpha virt. eigenvalues -- 2.39139 2.41218 2.44113 2.46297 2.46832 Alpha virt. eigenvalues -- 2.48841 2.54483 2.57271 2.62352 2.67004 Alpha virt. eigenvalues -- 2.67646 2.69544 2.70684 2.72707 2.77732 Alpha virt. eigenvalues -- 2.82087 2.82570 2.86904 2.89880 2.92687 Alpha virt. eigenvalues -- 2.99080 3.15562 4.01832 4.17460 4.21425 Alpha virt. eigenvalues -- 4.26814 4.27423 4.41464 4.42814 4.56025 Alpha virt. eigenvalues -- 4.56470 4.71288 5.03158 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15187 -19.15186 -10.27634 -10.23793 -10.23775 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 3 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00101 -0.00047 0.00015 0.00059 -0.00006 7 3PX -0.00059 0.00026 -0.00033 -0.00023 -0.00018 8 3PY 0.00029 0.00006 0.00029 -0.00011 -0.00053 9 3PZ 0.00019 -0.00004 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 14 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 15 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 17 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 18 2PX -0.00003 -0.00002 0.00002 0.00007 -0.00009 19 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 20 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 21 3S -0.00102 -0.00045 0.00015 0.00059 0.00006 22 3PX 0.00059 0.00025 -0.00033 -0.00023 0.00018 23 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 24 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 26 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 27 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 28 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 29 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 32 2S 0.00001 0.00004 0.00020 -0.00023 0.00056 33 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 34 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S 0.00048 0.00012 -0.00126 0.00329 -0.00682 37 3PX 0.00015 0.00026 0.00031 -0.00184 0.00257 38 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 39 3PZ 0.00003 -0.00026 -0.00064 -0.00045 0.00021 40 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 41 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 42 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 43 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 44 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00006 45 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 46 4 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 47 2S 0.00001 -0.00007 -0.00012 -0.00020 0.00046 48 2PX -0.00005 -0.00001 0.00010 0.00012 -0.00015 49 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 50 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 51 3S -0.00012 0.00038 0.00102 0.00002 -0.00081 52 3PX 0.00018 -0.00008 -0.00031 -0.00055 0.00164 53 3PY 0.00008 0.00003 0.00011 -0.00016 0.00106 54 3PZ 0.00022 -0.00005 -0.00051 -0.00019 0.00037 55 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 56 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 57 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 58 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 59 4XZ 0.00003 0.00002 -0.00002 0.00005 -0.00005 60 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 61 5 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 62 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 63 2PX 0.00005 -0.00001 0.00010 0.00012 0.00015 64 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 65 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 66 3S 0.00013 0.00038 0.00102 0.00002 0.00081 67 3PX -0.00018 -0.00007 -0.00031 -0.00055 -0.00164 68 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 69 3PZ -0.00022 -0.00005 -0.00051 -0.00019 -0.00037 70 4XX -0.00003 -0.00002 -0.00008 -0.00006 -0.00011 71 4YY -0.00001 -0.00002 -0.00006 -0.00010 -0.00014 72 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 73 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00008 74 4XZ -0.00003 0.00002 -0.00002 0.00005 0.00005 75 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 76 6 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 77 2S -0.00001 0.00004 0.00020 -0.00023 -0.00056 78 2PX 0.00003 -0.00005 0.00000 0.00008 -0.00023 79 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 80 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 81 3S -0.00048 0.00013 -0.00126 0.00329 0.00682 82 3PX -0.00014 0.00026 0.00031 -0.00184 -0.00257 83 3PY -0.00019 0.00002 -0.00080 0.00067 0.00225 84 3PZ -0.00003 -0.00026 -0.00064 -0.00045 -0.00021 85 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 86 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 87 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 88 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 89 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 90 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 91 7 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 92 2S 0.00017 -0.00004 0.00018 0.00000 -0.00004 93 8 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 94 2S -0.00017 -0.00004 0.00018 0.00000 0.00004 95 9 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 96 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 97 10 H 1S -0.00003 -0.00002 0.00000 0.00003 -0.00009 98 2S -0.00013 -0.00001 0.00017 0.00048 -0.00100 99 11 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 100 2S 0.00013 -0.00001 0.00017 0.00048 0.00100 101 12 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 102 2S -0.00004 0.00001 -0.00026 0.00016 0.00019 103 13 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 104 2S 0.00000 0.00040 0.04869 -0.00066 0.00000 105 2PX 0.00000 0.00018 0.00080 -0.00003 0.00000 106 2PY 0.00043 0.00000 0.00000 0.00000 0.00016 107 2PZ 0.00000 -0.00021 -0.00054 -0.00008 0.00000 108 3S -0.00003 -0.00298 -0.01390 0.00267 0.00000 109 3PX -0.00001 -0.00054 -0.00081 0.00169 0.00000 110 3PY -0.00121 0.00001 0.00000 0.00000 0.00002 111 3PZ 0.00001 0.00068 -0.00019 -0.00042 0.00000 112 4XX 0.00000 0.00009 -0.00873 0.00008 0.00000 113 4YY 0.00000 0.00037 -0.00871 -0.00002 0.00000 114 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 115 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 117 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 118 14 C 1S -0.00001 0.00000 -0.00016 0.70215 0.70265 119 2S -0.00011 0.00018 -0.00039 0.03511 0.03657 120 2PX 0.00025 -0.00020 -0.00001 -0.00041 -0.00030 121 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00005 122 2PZ -0.00011 0.00008 -0.00001 0.00042 0.00051 123 3S 0.00168 -0.00127 0.00126 -0.01052 -0.02625 124 3PX -0.00127 0.00068 -0.00074 -0.00038 -0.00034 125 3PY -0.00024 0.00038 0.00050 0.00064 -0.00513 126 3PZ 0.00052 -0.00015 0.00091 -0.00151 -0.00480 127 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 128 4YY -0.00010 0.00001 -0.00007 -0.00643 -0.00582 129 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 130 4XY -0.00006 0.00007 -0.00003 0.00006 -0.00001 131 4XZ 0.00006 -0.00006 -0.00014 -0.00009 -0.00006 132 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 133 15 C 1S 0.00001 0.00000 -0.00016 0.70228 -0.70252 134 2S 0.00011 0.00018 -0.00039 0.03512 -0.03656 135 2PX -0.00025 -0.00020 -0.00001 -0.00041 0.00030 136 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00005 137 2PZ 0.00011 0.00008 -0.00001 0.00042 -0.00051 138 3S -0.00170 -0.00123 0.00126 -0.01053 0.02624 139 3PX 0.00129 0.00065 -0.00074 -0.00038 0.00034 140 3PY -0.00024 -0.00038 -0.00050 -0.00064 -0.00513 141 3PZ -0.00052 -0.00014 0.00091 -0.00151 0.00480 142 4XX 0.00018 0.00011 0.00011 -0.00614 0.00587 143 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 144 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 145 4XY -0.00006 -0.00007 0.00003 -0.00006 -0.00001 146 4XZ -0.00007 -0.00005 -0.00014 -0.00009 0.00006 147 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 148 16 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 149 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 150 17 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 151 2S 0.00002 0.00009 0.00025 0.00147 0.00095 152 18 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 153 2S -0.00001 0.00009 0.00025 0.00147 -0.00095 154 19 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 155 2S 0.00000 0.00012 0.00230 0.00035 0.00000 156 20 H 1S 0.00007 0.00002 -0.00009 -0.00002 0.00019 157 2S -0.00010 -0.00017 -0.00016 -0.00039 0.00046 158 21 H 1S -0.00007 0.00002 -0.00009 -0.00002 -0.00019 159 2S 0.00009 -0.00017 -0.00016 -0.00039 -0.00046 160 22 O 1S -0.69505 0.70877 -0.00008 -0.00007 -0.00019 161 2S -0.01796 0.01840 -0.00003 -0.00010 -0.00066 162 2PX -0.00023 0.00023 0.00010 -0.00009 -0.00006 163 2PY -0.00059 0.00057 -0.00002 0.00001 -0.00002 164 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 165 3S -0.00941 0.00944 0.00133 0.00108 0.00555 166 3PX -0.00033 0.00020 -0.00062 0.00055 0.00151 167 3PY -0.00022 0.00038 -0.00027 -0.00042 0.00060 168 3PZ 0.00006 -0.00009 0.00033 -0.00027 -0.00005 169 4XX 0.00580 -0.00588 -0.00018 -0.00036 -0.00054 170 4YY 0.00578 -0.00597 -0.00050 -0.00005 -0.00049 171 4ZZ 0.00578 -0.00587 -0.00001 -0.00017 -0.00042 172 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 173 4XZ -0.00001 0.00004 0.00017 0.00022 0.00029 174 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 175 23 O 1S 0.70876 0.69505 -0.00008 -0.00007 0.00019 176 2S 0.01832 0.01804 -0.00003 -0.00010 0.00066 177 2PX 0.00023 0.00022 0.00010 -0.00009 0.00006 178 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00002 179 2PZ 0.00004 0.00006 -0.00006 0.00005 0.00000 180 3S 0.00959 0.00925 0.00133 0.00108 -0.00555 181 3PX 0.00034 0.00020 -0.00062 0.00055 -0.00151 182 3PY -0.00023 -0.00038 0.00027 0.00042 0.00060 183 3PZ -0.00007 -0.00009 0.00033 -0.00027 0.00005 184 4XX -0.00592 -0.00577 -0.00018 -0.00036 0.00054 185 4YY -0.00590 -0.00586 -0.00050 -0.00005 0.00049 186 4ZZ -0.00589 -0.00576 -0.00001 -0.00017 0.00042 187 4XY -0.00001 0.00000 -0.00016 0.00008 -0.00010 188 4XZ 0.00001 0.00004 0.00017 0.00022 -0.00029 189 4YZ 0.00002 0.00002 0.00022 -0.00002 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19211 -10.19209 -10.18528 -10.18443 -10.18256 1 1 C 1S -0.01139 0.01269 0.70179 -0.70217 0.00164 2 2S -0.00022 0.00043 0.03482 -0.03587 -0.00022 3 2PX 0.00015 0.00003 -0.00027 0.00036 0.00008 4 2PY -0.00008 -0.00001 -0.00014 -0.00026 -0.00009 5 2PZ -0.00011 -0.00001 0.00012 -0.00017 -0.00008 6 3S -0.01248 0.00280 -0.00690 0.01866 0.00059 7 3PX 0.00641 -0.00132 0.00103 -0.00330 -0.00055 8 3PY -0.00241 -0.00035 0.00031 0.00516 0.00031 9 3PZ -0.00323 0.00067 -0.00048 0.00161 0.00035 10 4XX 0.00016 -0.00024 -0.00664 0.00634 -0.00014 11 4YY 0.00016 -0.00015 -0.00657 0.00611 -0.00010 12 4ZZ 0.00018 -0.00024 -0.00669 0.00643 -0.00006 13 4XY 0.00012 -0.00016 -0.00011 0.00000 0.00006 14 4XZ 0.00003 0.00001 -0.00006 0.00008 -0.00007 15 4YZ -0.00006 0.00009 0.00006 0.00000 0.00003 16 2 C 1S 0.01140 0.01268 0.70176 0.70220 0.00164 17 2S 0.00022 0.00043 0.03482 0.03587 -0.00022 18 2PX -0.00015 0.00003 -0.00027 -0.00036 0.00008 19 2PY -0.00008 0.00001 0.00014 -0.00026 0.00009 20 2PZ 0.00011 -0.00001 0.00012 0.00017 -0.00008 21 3S 0.01248 0.00279 -0.00690 -0.01866 0.00059 22 3PX -0.00641 -0.00131 0.00103 0.00330 -0.00055 23 3PY -0.00241 0.00036 -0.00031 0.00516 -0.00031 24 3PZ 0.00323 0.00066 -0.00048 -0.00161 0.00035 25 4XX -0.00016 -0.00024 -0.00664 -0.00634 -0.00014 26 4YY -0.00016 -0.00015 -0.00657 -0.00611 -0.00010 27 4ZZ -0.00018 -0.00024 -0.00669 -0.00643 -0.00006 28 4XY 0.00012 0.00016 0.00011 0.00000 -0.00006 29 4XZ -0.00003 0.00001 -0.00006 -0.00008 -0.00007 30 4YZ -0.00006 -0.00009 -0.00006 0.00000 -0.00003 31 3 C 1S 0.70289 0.70182 -0.01277 -0.01151 -0.00704 32 2S 0.03818 0.03553 -0.00056 -0.00047 -0.00043 33 2PX -0.00002 0.00002 -0.00007 0.00012 0.00001 34 2PY -0.00085 -0.00023 0.00000 0.00001 -0.00001 35 2PZ 0.00013 -0.00002 0.00002 -0.00010 -0.00005 36 3S -0.03156 -0.01488 0.00092 0.00278 0.00224 37 3PX 0.00092 0.00042 0.00082 0.00043 -0.00006 38 3PY 0.01053 0.00134 0.00005 -0.00073 0.00022 39 3PZ -0.00024 -0.00010 -0.00039 -0.00022 0.00151 40 4XX -0.00581 -0.00629 -0.00004 -0.00007 -0.00009 41 4YY -0.00552 -0.00601 0.00016 -0.00002 0.00001 42 4ZZ -0.00572 -0.00629 0.00002 0.00001 -0.00019 43 4XY 0.00000 -0.00002 0.00003 0.00009 0.00001 44 4XZ -0.00001 -0.00001 0.00007 0.00010 0.00001 45 4YZ -0.00003 0.00001 -0.00002 -0.00004 0.00003 46 4 C 1S 0.00696 0.00686 -0.00190 -0.00216 0.70213 47 2S -0.00011 0.00011 -0.00041 -0.00055 0.03533 48 2PX 0.00002 0.00002 -0.00014 -0.00013 -0.00003 49 2PY -0.00007 0.00003 0.00011 -0.00004 -0.00003 50 2PZ -0.00049 -0.00006 0.00010 0.00013 -0.00019 51 3S 0.01035 0.00341 0.00071 0.00185 -0.01017 52 3PX 0.00027 0.00001 0.00064 0.00138 0.00016 53 3PY -0.00067 0.00049 -0.00023 -0.00095 -0.00097 54 3PZ -0.00408 -0.00141 -0.00070 -0.00079 0.00091 55 4XX -0.00009 -0.00019 -0.00010 -0.00008 -0.00624 56 4YY -0.00012 -0.00017 -0.00010 -0.00009 -0.00664 57 4ZZ -0.00005 -0.00026 0.00001 -0.00004 -0.00639 58 4XY -0.00003 -0.00003 0.00002 -0.00004 0.00001 59 4XZ 0.00000 0.00001 -0.00005 -0.00004 0.00001 60 4YZ 0.00013 0.00015 0.00000 0.00006 0.00009 61 5 C 1S -0.00695 0.00686 -0.00190 0.00216 0.70204 62 2S 0.00011 0.00011 -0.00041 0.00055 0.03532 63 2PX -0.00002 0.00002 -0.00014 0.00013 -0.00003 64 2PY -0.00007 -0.00003 -0.00011 -0.00004 0.00003 65 2PZ 0.00049 -0.00006 0.00010 -0.00013 -0.00019 66 3S -0.01035 0.00341 0.00071 -0.00185 -0.01017 67 3PX -0.00027 0.00001 0.00064 -0.00138 0.00016 68 3PY -0.00067 -0.00049 0.00023 -0.00095 0.00097 69 3PZ 0.00408 -0.00141 -0.00070 0.00079 0.00091 70 4XX 0.00009 -0.00019 -0.00010 0.00008 -0.00624 71 4YY 0.00012 -0.00017 -0.00010 0.00009 -0.00663 72 4ZZ 0.00005 -0.00026 0.00001 0.00004 -0.00639 73 4XY -0.00003 0.00003 -0.00002 -0.00004 -0.00001 74 4XZ 0.00000 0.00001 -0.00005 0.00004 0.00001 75 4YZ 0.00013 -0.00015 0.00000 0.00006 -0.00009 76 6 C 1S -0.70236 0.70234 -0.01277 0.01151 -0.00704 77 2S -0.03816 0.03556 -0.00056 0.00047 -0.00043 78 2PX 0.00002 0.00002 -0.00007 -0.00012 0.00001 79 2PY -0.00085 0.00023 0.00000 0.00001 0.00001 80 2PZ -0.00013 -0.00002 0.00002 0.00010 -0.00005 81 3S 0.03155 -0.01490 0.00092 -0.00278 0.00224 82 3PX -0.00092 0.00042 0.00082 -0.00043 -0.00006 83 3PY 0.01053 -0.00135 -0.00005 -0.00073 -0.00022 84 3PZ 0.00024 -0.00010 -0.00039 0.00022 0.00151 85 4XX 0.00581 -0.00630 -0.00004 0.00007 -0.00009 86 4YY 0.00552 -0.00602 0.00016 0.00002 0.00001 87 4ZZ 0.00571 -0.00629 0.00002 -0.00001 -0.00019 88 4XY 0.00000 0.00002 -0.00003 0.00009 -0.00001 89 4XZ 0.00001 -0.00001 0.00007 -0.00010 0.00001 90 4YZ -0.00003 -0.00001 0.00002 -0.00004 -0.00003 91 7 H 1S -0.00011 -0.00012 -0.00039 0.00039 0.00006 92 2S -0.00164 0.00028 0.00111 -0.00013 0.00026 93 8 H 1S 0.00011 -0.00012 -0.00039 -0.00039 0.00006 94 2S 0.00164 0.00027 0.00111 0.00013 0.00026 95 9 H 1S -0.00012 -0.00002 -0.00006 -0.00003 -0.00015 96 2S -0.00042 0.00181 -0.00004 -0.00010 -0.00023 97 10 H 1S -0.00032 -0.00010 -0.00012 -0.00025 -0.00012 98 2S -0.00018 -0.00008 -0.00007 -0.00017 0.00173 99 11 H 1S 0.00032 -0.00010 -0.00012 0.00025 -0.00012 100 2S 0.00018 -0.00008 -0.00007 0.00017 0.00173 101 12 H 1S 0.00012 -0.00002 -0.00006 0.00003 -0.00015 102 2S 0.00042 0.00181 -0.00004 0.00010 -0.00023 103 13 C 1S 0.00000 0.00003 -0.00001 0.00000 -0.00001 104 2S 0.00000 0.00021 -0.00008 0.00000 -0.00013 105 2PX 0.00000 0.00010 0.00000 0.00000 -0.00009 106 2PY 0.00012 0.00000 0.00000 0.00002 0.00000 107 2PZ 0.00000 0.00007 0.00003 0.00000 -0.00011 108 3S 0.00000 -0.00094 0.00027 0.00000 0.00145 109 3PX 0.00000 -0.00090 -0.00008 0.00000 0.00089 110 3PY -0.00033 0.00000 0.00000 0.00011 0.00000 111 3PZ 0.00000 -0.00034 -0.00004 0.00000 0.00030 112 4XX 0.00000 0.00002 -0.00002 0.00000 -0.00013 113 4YY 0.00000 0.00007 0.00002 0.00000 -0.00004 114 4ZZ 0.00000 0.00007 -0.00004 0.00000 -0.00005 115 4XY 0.00002 0.00000 0.00000 0.00001 0.00000 116 4XZ 0.00000 0.00003 0.00000 0.00000 -0.00005 117 4YZ 0.00003 0.00000 0.00000 -0.00002 0.00000 118 14 C 1S 0.00168 -0.00156 0.00002 -0.00001 0.00002 119 2S 0.00120 -0.00045 -0.00021 0.00020 -0.00023 120 2PX -0.00025 0.00005 -0.00008 0.00009 -0.00005 121 2PY -0.00008 -0.00008 -0.00001 -0.00005 -0.00012 122 2PZ -0.00009 -0.00004 0.00005 -0.00005 -0.00016 123 3S -0.01490 0.00408 0.00026 -0.00024 0.00070 124 3PX -0.00260 0.00092 0.00130 -0.00200 -0.00014 125 3PY -0.00197 -0.00044 0.00017 -0.00048 0.00017 126 3PZ -0.00516 0.00127 -0.00038 0.00136 0.00095 127 4XX 0.00000 -0.00017 -0.00004 0.00006 -0.00004 128 4YY 0.00013 -0.00015 -0.00008 0.00009 -0.00011 129 4ZZ 0.00013 -0.00019 -0.00009 0.00008 -0.00002 130 4XY -0.00011 0.00013 -0.00004 -0.00005 -0.00001 131 4XZ 0.00007 -0.00007 0.00010 -0.00006 -0.00001 132 4YZ -0.00010 0.00006 0.00004 -0.00001 -0.00004 133 15 C 1S -0.00168 -0.00156 0.00002 0.00001 0.00002 134 2S -0.00120 -0.00045 -0.00021 -0.00020 -0.00023 135 2PX 0.00025 0.00005 -0.00008 -0.00009 -0.00005 136 2PY -0.00008 0.00008 0.00001 -0.00005 0.00012 137 2PZ 0.00009 -0.00004 0.00005 0.00005 -0.00016 138 3S 0.01490 0.00407 0.00026 0.00024 0.00070 139 3PX 0.00260 0.00092 0.00130 0.00200 -0.00014 140 3PY -0.00197 0.00044 -0.00017 -0.00048 -0.00017 141 3PZ 0.00516 0.00127 -0.00038 -0.00136 0.00095 142 4XX 0.00000 -0.00017 -0.00004 -0.00006 -0.00004 143 4YY -0.00013 -0.00015 -0.00008 -0.00009 -0.00011 144 4ZZ -0.00013 -0.00019 -0.00009 -0.00008 -0.00002 145 4XY -0.00011 -0.00013 0.00004 -0.00005 0.00001 146 4XZ -0.00007 -0.00007 0.00010 0.00006 -0.00001 147 4YZ -0.00010 -0.00006 -0.00004 -0.00001 0.00004 148 16 H 1S 0.00000 0.00014 0.00003 0.00000 -0.00012 149 2S 0.00000 0.00034 -0.00011 0.00000 -0.00068 150 17 H 1S 0.00021 -0.00008 -0.00013 0.00024 0.00005 151 2S -0.00072 0.00004 -0.00008 0.00027 0.00052 152 18 H 1S -0.00021 -0.00008 -0.00013 -0.00024 0.00005 153 2S 0.00072 0.00004 -0.00008 -0.00027 0.00052 154 19 H 1S 0.00000 -0.00004 -0.00002 0.00000 0.00002 155 2S 0.00000 -0.00038 -0.00007 0.00000 0.00030 156 20 H 1S -0.00035 -0.00015 0.00002 0.00006 -0.00010 157 2S -0.00004 -0.00005 0.00054 0.00075 0.00201 158 21 H 1S 0.00035 -0.00015 0.00002 -0.00006 -0.00010 159 2S 0.00004 -0.00005 0.00054 -0.00075 0.00201 160 22 O 1S -0.00005 0.00000 -0.00006 0.00007 0.00007 161 2S -0.00030 -0.00001 -0.00027 0.00030 0.00032 162 2PX 0.00003 -0.00003 -0.00004 0.00004 0.00003 163 2PY 0.00001 0.00001 -0.00001 -0.00001 0.00001 164 2PZ -0.00003 -0.00002 0.00003 -0.00003 0.00002 165 3S 0.00243 -0.00018 0.00146 -0.00188 -0.00179 166 3PX 0.00125 -0.00022 0.00048 -0.00065 -0.00037 167 3PY 0.00039 0.00003 0.00016 -0.00005 -0.00041 168 3PZ 0.00003 0.00021 -0.00025 0.00028 -0.00022 169 4XX 0.00003 -0.00003 -0.00012 0.00011 0.00017 170 4YY -0.00010 -0.00006 -0.00018 0.00021 0.00014 171 4ZZ -0.00018 0.00002 -0.00018 0.00019 0.00022 172 4XY 0.00010 -0.00003 0.00004 -0.00003 -0.00004 173 4XZ -0.00003 0.00004 -0.00003 0.00002 -0.00001 174 4YZ 0.00003 -0.00002 -0.00002 0.00001 -0.00003 175 23 O 1S 0.00005 0.00000 -0.00006 -0.00007 0.00007 176 2S 0.00030 -0.00001 -0.00027 -0.00030 0.00032 177 2PX -0.00003 -0.00003 -0.00004 -0.00004 0.00003 178 2PY 0.00001 -0.00001 0.00001 -0.00001 -0.00001 179 2PZ 0.00003 -0.00002 0.00003 0.00003 0.00002 180 3S -0.00243 -0.00018 0.00146 0.00188 -0.00179 181 3PX -0.00125 -0.00022 0.00048 0.00065 -0.00037 182 3PY 0.00039 -0.00003 -0.00016 -0.00005 0.00041 183 3PZ -0.00003 0.00021 -0.00025 -0.00028 -0.00022 184 4XX -0.00003 -0.00003 -0.00012 -0.00011 0.00017 185 4YY 0.00010 -0.00006 -0.00018 -0.00021 0.00014 186 4ZZ 0.00018 0.00002 -0.00018 -0.00019 0.00022 187 4XY 0.00010 0.00003 -0.00004 -0.00003 0.00004 188 4XZ 0.00003 0.00004 -0.00003 -0.00002 -0.00001 189 4YZ 0.00003 0.00002 0.00002 0.00001 0.00003 11 12 13 14 15 O O O O O Eigenvalues -- -10.18238 -1.08209 -0.99187 -0.86265 -0.75233 1 1 C 1S 0.00186 -0.00217 -0.00092 -0.08388 -0.04542 2 2S -0.00035 0.00601 0.00428 0.15903 0.08654 3 2PX 0.00012 -0.00315 -0.00221 -0.04278 0.00772 4 2PY 0.00004 0.00090 -0.00152 0.03798 0.02958 5 2PZ -0.00003 0.00074 0.00042 0.02163 0.01290 6 3S 0.00357 -0.00265 -0.02109 0.09171 0.06926 7 3PX -0.00161 0.00386 0.01157 0.00100 0.00071 8 3PY 0.00172 -0.00058 -0.01215 0.00003 0.00086 9 3PZ 0.00088 -0.00055 -0.00280 -0.00067 0.00292 10 4XX -0.00014 0.00025 0.00017 0.00033 -0.00305 11 4YY -0.00014 0.00027 0.00004 0.00234 0.00195 12 4ZZ -0.00007 0.00029 0.00031 -0.00627 -0.00287 13 4XY -0.00001 -0.00006 0.00035 -0.00072 -0.00076 14 4XZ -0.00008 -0.00022 -0.00007 -0.00513 -0.00277 15 4YZ 0.00007 -0.00001 -0.00006 0.00028 0.00081 16 2 C 1S -0.00186 -0.00217 0.00092 -0.08388 -0.04542 17 2S 0.00035 0.00601 -0.00428 0.15903 0.08654 18 2PX -0.00012 -0.00315 0.00221 -0.04278 0.00772 19 2PY 0.00004 -0.00090 -0.00152 -0.03798 -0.02958 20 2PZ 0.00003 0.00074 -0.00042 0.02163 0.01290 21 3S -0.00357 -0.00265 0.02109 0.09171 0.06926 22 3PX 0.00161 0.00386 -0.01157 0.00100 0.00071 23 3PY 0.00172 0.00058 -0.01215 -0.00003 -0.00085 24 3PZ -0.00088 -0.00055 0.00280 -0.00067 0.00292 25 4XX 0.00014 0.00025 -0.00017 0.00033 -0.00305 26 4YY 0.00014 0.00027 -0.00004 0.00234 0.00195 27 4ZZ 0.00007 0.00029 -0.00031 -0.00627 -0.00287 28 4XY -0.00001 0.00006 0.00035 0.00072 0.00076 29 4XZ 0.00008 -0.00022 0.00007 -0.00513 -0.00277 30 4YZ 0.00007 0.00001 -0.00006 -0.00028 -0.00081 31 3 C 1S 0.00712 -0.00931 0.01051 -0.09068 -0.00506 32 2S 0.00020 0.01630 -0.01495 0.16420 0.00813 33 2PX 0.00004 -0.01094 0.01312 0.00743 0.05703 34 2PY 0.00005 -0.00466 0.00114 -0.04480 -0.00536 35 2PZ -0.00021 -0.00323 0.00426 -0.00514 0.04822 36 3S -0.00130 0.00952 -0.03477 0.14286 0.01158 37 3PX -0.00040 -0.00003 0.00939 0.00202 0.00863 38 3PY -0.00062 -0.00233 0.01388 -0.02679 -0.00607 39 3PZ -0.00157 -0.00129 -0.00323 -0.00194 0.01421 40 4XX 0.00003 0.00230 -0.00304 -0.00176 -0.00321 41 4YY 0.00002 0.00001 0.00044 0.00067 0.00033 42 4ZZ 0.00013 -0.00005 0.00053 -0.00148 0.00202 43 4XY 0.00001 0.00095 -0.00110 -0.00139 -0.00465 44 4XZ -0.00001 0.00131 -0.00131 -0.00059 -0.00555 45 4YZ -0.00003 0.00053 -0.00043 0.00080 -0.00355 46 4 C 1S -0.70227 -0.00411 0.00286 -0.06448 -0.06266 47 2S -0.03601 0.00623 -0.00454 0.12031 0.11947 48 2PX 0.00001 -0.00211 0.00222 0.00395 0.01047 49 2PY 0.00005 -0.00007 -0.00217 -0.01693 -0.02268 50 2PZ 0.00025 -0.00345 0.00254 -0.03761 0.00453 51 3S 0.01876 0.00409 0.00382 0.08160 0.09635 52 3PX -0.00005 -0.00195 0.00009 0.00092 0.00163 53 3PY -0.00286 -0.00160 0.00150 -0.00078 -0.00627 54 3PZ -0.00151 -0.00249 -0.00176 -0.00027 0.00157 55 4XX 0.00600 0.00001 -0.00040 -0.00215 -0.00031 56 4YY 0.00597 -0.00024 0.00047 0.00103 0.00177 57 4ZZ 0.00612 0.00018 -0.00012 0.00229 -0.00279 58 4XY 0.00001 -0.00005 0.00009 0.00001 0.00003 59 4XZ -0.00002 0.00048 -0.00055 -0.00050 -0.00096 60 4YZ 0.00003 -0.00018 0.00024 0.00011 0.00117 61 5 C 1S 0.70237 -0.00411 -0.00286 -0.06448 -0.06266 62 2S 0.03602 0.00623 0.00454 0.12031 0.11947 63 2PX -0.00001 -0.00211 -0.00222 0.00395 0.01047 64 2PY 0.00005 0.00007 -0.00217 0.01693 0.02268 65 2PZ -0.00025 -0.00345 -0.00254 -0.03761 0.00453 66 3S -0.01876 0.00409 -0.00382 0.08160 0.09635 67 3PX 0.00005 -0.00195 -0.00009 0.00092 0.00163 68 3PY -0.00286 0.00160 0.00150 0.00078 0.00628 69 3PZ 0.00151 -0.00249 0.00176 -0.00027 0.00157 70 4XX -0.00600 0.00001 0.00040 -0.00215 -0.00031 71 4YY -0.00597 -0.00024 -0.00047 0.00103 0.00177 72 4ZZ -0.00612 0.00018 0.00012 0.00229 -0.00279 73 4XY 0.00001 0.00005 0.00009 -0.00001 -0.00003 74 4XZ 0.00002 0.00048 0.00055 -0.00050 -0.00096 75 4YZ 0.00003 0.00018 0.00024 -0.00011 -0.00117 76 6 C 1S -0.00712 -0.00931 -0.01051 -0.09068 -0.00506 77 2S -0.00020 0.01630 0.01495 0.16420 0.00813 78 2PX -0.00004 -0.01094 -0.01312 0.00743 0.05703 79 2PY 0.00005 0.00466 0.00114 0.04480 0.00536 80 2PZ 0.00021 -0.00323 -0.00426 -0.00514 0.04822 81 3S 0.00130 0.00952 0.03477 0.14286 0.01157 82 3PX 0.00040 -0.00003 -0.00939 0.00202 0.00863 83 3PY -0.00062 0.00233 0.01388 0.02679 0.00607 84 3PZ 0.00157 -0.00129 0.00323 -0.00194 0.01421 85 4XX -0.00003 0.00230 0.00304 -0.00176 -0.00321 86 4YY -0.00002 0.00001 -0.00044 0.00067 0.00033 87 4ZZ -0.00013 -0.00005 -0.00053 -0.00148 0.00202 88 4XY 0.00001 -0.00095 -0.00110 0.00139 0.00466 89 4XZ 0.00001 0.00131 0.00131 -0.00059 -0.00555 90 4YZ -0.00003 -0.00053 -0.00043 -0.00080 0.00355 91 7 H 1S 0.00009 0.00042 -0.00003 0.02921 0.02384 92 2S 0.00068 -0.00140 -0.00478 -0.00060 0.00482 93 8 H 1S -0.00009 0.00042 0.00003 0.02921 0.02384 94 2S -0.00068 -0.00140 0.00478 -0.00060 0.00482 95 9 H 1S 0.00011 0.00269 -0.00434 0.03612 0.00140 96 2S 0.00047 0.00215 -0.00483 0.00904 0.00165 97 10 H 1S -0.00021 0.00096 -0.00081 0.02847 0.04020 98 2S -0.00184 0.00137 -0.00065 0.00089 0.01018 99 11 H 1S 0.00021 0.00096 0.00081 0.02847 0.04020 100 2S 0.00184 0.00137 0.00065 0.00089 0.01018 101 12 H 1S -0.00011 0.00269 0.00434 0.03612 0.00140 102 2S -0.00047 0.00214 0.00483 0.00904 0.00165 103 13 C 1S 0.00000 -0.08654 0.00000 0.03487 -0.10041 104 2S 0.00000 0.16707 0.00000 -0.07092 0.20775 105 2PX 0.00000 0.06518 0.00000 -0.00804 -0.01144 106 2PY 0.00005 0.00000 -0.13213 0.00000 0.00000 107 2PZ 0.00000 -0.05545 0.00000 0.01562 -0.00040 108 3S 0.00000 0.03287 0.00000 -0.03728 0.15115 109 3PX 0.00000 -0.01018 0.00000 0.00368 -0.00400 110 3PY 0.00023 0.00000 -0.00860 0.00000 0.00000 111 3PZ 0.00000 0.01303 0.00000 -0.00177 0.00815 112 4XX 0.00000 -0.00081 0.00000 0.00216 -0.00467 113 4YY 0.00000 0.00791 0.00000 -0.00250 0.00212 114 4ZZ 0.00000 -0.00446 0.00000 0.00142 -0.00347 115 4XY 0.00003 0.00000 -0.01862 0.00000 0.00000 116 4XZ 0.00000 -0.00848 0.00000 0.00114 0.00254 117 4YZ -0.00002 0.00000 0.01687 0.00000 0.00000 118 14 C 1S -0.00002 -0.05308 -0.04545 -0.05736 0.10448 119 2S -0.00055 0.09776 0.09337 0.11105 -0.20765 120 2PX -0.00002 -0.05823 -0.06316 0.05037 0.01764 121 2PY 0.00003 0.00748 -0.03489 0.01742 -0.03396 122 2PZ -0.00020 0.02907 0.03091 0.01519 0.01734 123 3S 0.00339 0.03693 -0.01262 0.06911 -0.16440 124 3PX -0.00017 0.00427 0.01611 0.00737 -0.00411 125 3PY 0.00090 0.00319 -0.01274 0.00447 -0.01323 126 3PZ 0.00245 -0.00086 -0.02260 -0.00119 0.00306 127 4XX -0.00008 0.00718 0.00933 -0.00179 0.00526 128 4YY -0.00011 -0.00159 -0.00862 0.00115 -0.00309 129 4ZZ -0.00008 -0.00274 -0.00075 -0.00115 0.00365 130 4XY 0.00001 0.00157 0.00513 -0.00075 -0.00161 131 4XZ 0.00001 -0.00775 -0.00812 0.00458 0.00131 132 4YZ 0.00006 0.00011 -0.00185 0.00056 -0.00129 133 15 C 1S 0.00002 -0.05308 0.04545 -0.05736 0.10448 134 2S 0.00055 0.09776 -0.09337 0.11105 -0.20765 135 2PX 0.00002 -0.05823 0.06316 0.05037 0.01764 136 2PY 0.00003 -0.00748 -0.03489 -0.01742 0.03396 137 2PZ 0.00020 0.02907 -0.03091 0.01519 0.01734 138 3S -0.00339 0.03693 0.01262 0.06911 -0.16440 139 3PX 0.00017 0.00427 -0.01611 0.00737 -0.00411 140 3PY 0.00090 -0.00319 -0.01274 -0.00447 0.01323 141 3PZ -0.00245 -0.00086 0.02260 -0.00119 0.00306 142 4XX 0.00008 0.00718 -0.00933 -0.00179 0.00526 143 4YY 0.00011 -0.00159 0.00862 0.00115 -0.00309 144 4ZZ 0.00008 -0.00274 0.00075 -0.00115 0.00365 145 4XY 0.00001 -0.00157 0.00513 0.00075 0.00161 146 4XZ -0.00001 -0.00775 0.00812 0.00458 0.00131 147 4YZ 0.00006 -0.00011 -0.00185 -0.00056 0.00129 148 16 H 1S 0.00000 0.02673 0.00000 -0.01412 0.06322 149 2S 0.00000 -0.00319 0.00000 0.00173 0.01394 150 17 H 1S 0.00007 0.01519 0.01734 0.02644 -0.06720 151 2S 0.00091 0.00001 -0.00341 0.00090 -0.01589 152 18 H 1S -0.00007 0.01519 -0.01734 0.02644 -0.06720 153 2S -0.00091 0.00001 0.00341 0.00090 -0.01589 154 19 H 1S 0.00000 0.02592 0.00000 -0.01765 0.06731 155 2S 0.00000 0.00184 0.00000 -0.00177 0.01692 156 20 H 1S -0.00024 0.00257 -0.00301 0.02732 0.03469 157 2S -0.00198 0.00205 -0.00262 -0.00004 0.00928 158 21 H 1S 0.00024 0.00257 0.00301 0.02732 0.03469 159 2S 0.00198 0.00205 0.00262 -0.00004 0.00928 160 22 O 1S 0.00001 -0.13097 -0.15109 0.02221 -0.00813 161 2S 0.00007 0.28233 0.32920 -0.04958 0.01914 162 2PX -0.00001 0.02490 0.03483 0.03471 -0.11623 163 2PY -0.00005 0.08266 0.05553 -0.02054 0.03971 164 2PZ -0.00002 0.00434 0.00022 -0.01504 0.07693 165 3S -0.00092 0.29062 0.35904 -0.05759 0.02178 166 3PX -0.00055 0.01363 0.03130 0.01525 -0.05223 167 3PY 0.00005 0.04970 0.03363 -0.01137 0.01889 168 3PZ 0.00007 0.00245 -0.00426 -0.00670 0.03508 169 4XX -0.00007 0.00099 0.00276 0.00346 -0.00604 170 4YY 0.00002 0.00591 -0.00184 -0.00250 0.00600 171 4ZZ 0.00004 -0.00629 -0.00650 0.00065 0.00041 172 4XY -0.00001 0.00032 0.00213 0.00331 -0.00909 173 4XZ -0.00004 -0.00610 -0.00647 -0.00013 0.00264 174 4YZ 0.00003 0.00363 0.00165 -0.00197 0.00683 175 23 O 1S -0.00001 -0.13097 0.15109 0.02221 -0.00813 176 2S -0.00007 0.28233 -0.32920 -0.04958 0.01913 177 2PX 0.00001 0.02490 -0.03483 0.03471 -0.11623 178 2PY -0.00005 -0.08266 0.05553 0.02054 -0.03971 179 2PZ 0.00002 0.00434 -0.00022 -0.01504 0.07693 180 3S 0.00092 0.29062 -0.35904 -0.05759 0.02178 181 3PX 0.00055 0.01363 -0.03130 0.01525 -0.05223 182 3PY 0.00005 -0.04970 0.03363 0.01137 -0.01889 183 3PZ -0.00007 0.00245 0.00426 -0.00670 0.03508 184 4XX 0.00007 0.00099 -0.00276 0.00346 -0.00604 185 4YY -0.00002 0.00591 0.00184 -0.00250 0.00600 186 4ZZ -0.00004 -0.00629 0.00650 0.00065 0.00041 187 4XY -0.00001 -0.00032 0.00213 -0.00331 0.00909 188 4XZ 0.00004 -0.00610 0.00647 -0.00013 0.00264 189 4YZ 0.00003 -0.00363 0.00165 0.00197 -0.00683 16 17 18 19 20 O O O O O Eigenvalues -- -0.74953 -0.74118 -0.64165 -0.61842 -0.59222 1 1 C 1S 0.04810 -0.11337 0.04832 0.00593 0.02808 2 2S -0.09335 0.21915 -0.09587 -0.01084 -0.05596 3 2PX 0.04185 0.00723 -0.06557 -0.00556 -0.06043 4 2PY 0.05989 0.07841 -0.05752 0.00781 -0.09330 5 2PZ -0.02154 -0.01338 0.01375 -0.01416 0.04105 6 3S -0.06013 0.16889 -0.09023 -0.01663 -0.04982 7 3PX 0.00070 0.00202 -0.01762 0.00254 -0.01772 8 3PY 0.01354 0.00513 -0.00522 0.00241 -0.02067 9 3PZ -0.00025 -0.00422 0.00112 -0.00650 0.01307 10 4XX -0.00508 -0.00426 0.00588 0.00108 0.00414 11 4YY 0.00453 0.00536 -0.00346 0.00053 -0.00170 12 4ZZ 0.00190 -0.01067 0.00294 -0.00105 0.00293 13 4XY -0.00353 -0.00300 0.00215 0.00056 0.00447 14 4XZ 0.00556 -0.00306 0.00125 0.00183 -0.00246 15 4YZ 0.00187 0.00120 -0.00159 0.00113 -0.00191 16 2 C 1S -0.04810 -0.11337 0.04832 -0.00593 0.02808 17 2S 0.09335 0.21915 -0.09587 0.01084 -0.05595 18 2PX -0.04185 0.00723 -0.06557 0.00556 -0.06043 19 2PY 0.05989 -0.07841 0.05752 0.00781 0.09330 20 2PZ 0.02154 -0.01338 0.01375 0.01416 0.04105 21 3S 0.06013 0.16889 -0.09023 0.01663 -0.04982 22 3PX -0.00070 0.00202 -0.01762 -0.00254 -0.01772 23 3PY 0.01354 -0.00513 0.00522 0.00241 0.02067 24 3PZ 0.00025 -0.00422 0.00112 0.00650 0.01307 25 4XX 0.00508 -0.00426 0.00588 -0.00108 0.00414 26 4YY -0.00453 0.00536 -0.00346 -0.00053 -0.00170 27 4ZZ -0.00190 -0.01067 0.00294 0.00105 0.00293 28 4XY -0.00353 0.00300 -0.00215 0.00056 -0.00447 29 4XZ -0.00556 -0.00306 0.00125 -0.00183 -0.00246 30 4YZ 0.00187 -0.00120 0.00159 0.00113 0.00191 31 3 C 1S -0.12156 0.00579 -0.04691 -0.00696 -0.08609 32 2S 0.23436 -0.01274 0.09359 0.01399 0.17571 33 2PX 0.00098 0.05472 -0.03983 0.05798 0.01209 34 2PY 0.00056 -0.00764 -0.00361 0.00149 0.08335 35 2PZ -0.00191 -0.07221 -0.03956 0.10274 0.00609 36 3S 0.20006 -0.00379 0.08972 0.01050 0.17560 37 3PX 0.00601 0.00767 -0.00243 0.01586 -0.00002 38 3PY -0.00236 -0.00746 -0.00205 0.00184 0.02832 39 3PZ -0.00438 -0.01396 -0.01116 0.03414 0.00006 40 4XX -0.00248 0.00476 -0.00424 -0.00544 -0.00468 41 4YY -0.00110 0.00071 0.00166 0.00016 0.00342 42 4ZZ -0.00124 -0.00570 -0.00341 0.00458 -0.00753 43 4XY -0.00027 -0.00532 0.00429 -0.00186 -0.00091 44 4XZ -0.00002 -0.00323 0.00299 -0.00543 -0.00108 45 4YZ 0.00004 0.00632 0.00248 -0.00352 -0.00160 46 4 C 1S -0.05624 0.10453 0.03461 -0.07898 0.03598 47 2S 0.10750 -0.19911 -0.06697 0.15819 -0.07265 48 2PX 0.00315 0.01209 -0.01382 0.00895 0.00910 49 2PY 0.05234 0.03589 0.02277 0.07876 0.06603 50 2PZ -0.04292 -0.00998 -0.04341 0.00836 -0.08112 51 3S 0.09127 -0.17733 -0.06885 0.15191 -0.07254 52 3PX -0.00019 0.00635 -0.00637 0.00250 0.00275 53 3PY 0.01556 0.00655 0.00548 0.02472 0.02152 54 3PZ -0.00670 -0.00058 -0.01042 0.00651 -0.02663 55 4XX 0.00009 0.00079 -0.00146 0.00425 -0.00251 56 4YY -0.00672 -0.00314 -0.00148 -0.00887 -0.00224 57 4ZZ 0.00612 0.00403 0.00490 0.00028 0.00722 58 4XY 0.00021 0.00006 0.00023 0.00069 0.00006 59 4XZ -0.00047 -0.00138 0.00012 -0.00051 -0.00087 60 4YZ -0.00318 -0.00170 -0.00147 0.00197 -0.00454 61 5 C 1S 0.05624 0.10453 0.03461 0.07898 0.03598 62 2S -0.10750 -0.19911 -0.06697 -0.15819 -0.07264 63 2PX -0.00315 0.01209 -0.01382 -0.00895 0.00910 64 2PY 0.05234 -0.03589 -0.02277 0.07876 -0.06603 65 2PZ 0.04292 -0.00998 -0.04341 -0.00836 -0.08112 66 3S -0.09127 -0.17733 -0.06886 -0.15191 -0.07254 67 3PX 0.00019 0.00635 -0.00637 -0.00250 0.00275 68 3PY 0.01556 -0.00655 -0.00548 0.02472 -0.02152 69 3PZ 0.00670 -0.00058 -0.01042 -0.00651 -0.02663 70 4XX -0.00009 0.00079 -0.00146 -0.00425 -0.00251 71 4YY 0.00672 -0.00314 -0.00148 0.00887 -0.00224 72 4ZZ -0.00612 0.00403 0.00490 -0.00028 0.00722 73 4XY 0.00021 -0.00006 -0.00023 0.00069 -0.00006 74 4XZ 0.00047 -0.00138 0.00012 0.00051 -0.00087 75 4YZ -0.00318 0.00170 0.00147 0.00197 0.00454 76 6 C 1S 0.12156 0.00579 -0.04691 0.00696 -0.08609 77 2S -0.23436 -0.01274 0.09359 -0.01399 0.17571 78 2PX -0.00098 0.05472 -0.03983 -0.05798 0.01209 79 2PY 0.00056 0.00764 0.00361 0.00149 -0.08335 80 2PZ 0.00191 -0.07221 -0.03956 -0.10274 0.00609 81 3S -0.20006 -0.00379 0.08972 -0.01050 0.17560 82 3PX -0.00601 0.00767 -0.00243 -0.01586 -0.00002 83 3PY -0.00236 0.00746 0.00205 0.00184 -0.02832 84 3PZ 0.00438 -0.01396 -0.01116 -0.03414 0.00006 85 4XX 0.00248 0.00476 -0.00424 0.00544 -0.00468 86 4YY 0.00110 0.00071 0.00166 -0.00016 0.00342 87 4ZZ 0.00124 -0.00570 -0.00341 -0.00458 -0.00753 88 4XY -0.00027 0.00532 -0.00429 -0.00186 0.00091 89 4XZ 0.00002 -0.00323 0.00299 0.00543 -0.00108 90 4YZ 0.00004 -0.00632 -0.00248 -0.00352 0.00160 91 7 H 1S -0.02936 0.06288 -0.04524 -0.00606 -0.02604 92 2S -0.00581 0.01353 -0.01526 -0.00361 -0.00937 93 8 H 1S 0.02936 0.06288 -0.04524 0.00606 -0.02604 94 2S 0.00581 0.01353 -0.01526 0.00361 -0.00937 95 9 H 1S 0.07730 -0.00546 0.03267 0.00568 0.10609 96 2S 0.01784 0.00025 0.00986 0.00192 0.04867 97 10 H 1S 0.03498 -0.05972 -0.03568 0.07645 -0.03387 98 2S 0.00615 -0.01454 -0.01366 0.02894 -0.01493 99 11 H 1S -0.03498 -0.05972 -0.03568 -0.07645 -0.03387 100 2S -0.00615 -0.01454 -0.01366 -0.02894 -0.01493 101 12 H 1S -0.07730 -0.00546 0.03267 -0.00568 0.10609 102 2S -0.01784 0.00025 0.00986 -0.00192 0.04867 103 13 C 1S 0.00000 -0.02066 -0.12144 0.00000 0.04204 104 2S 0.00000 0.04265 0.25762 0.00000 -0.08848 105 2PX 0.00000 -0.00628 -0.07174 0.00000 0.02170 106 2PY -0.05573 0.00000 0.00000 0.15579 0.00000 107 2PZ 0.00000 -0.00912 0.06353 0.00000 -0.01660 108 3S 0.00000 0.03372 0.23683 0.00000 -0.08965 109 3PX 0.00000 -0.00572 -0.02416 0.00000 0.00372 110 3PY -0.00728 0.00000 0.00000 0.03932 0.00000 111 3PZ 0.00000 0.00185 0.02853 0.00000 -0.00635 112 4XX 0.00000 -0.00161 0.00015 0.00000 -0.00273 113 4YY 0.00000 0.00072 -0.00981 0.00000 0.00875 114 4ZZ 0.00000 -0.00080 0.00033 0.00000 -0.00292 115 4XY -0.00454 0.00000 0.00000 0.00994 0.00000 116 4XZ 0.00000 -0.00009 0.00695 0.00000 0.00005 117 4YZ 0.00554 0.00000 0.00000 -0.01042 0.00000 118 14 C 1S 0.04893 0.01174 -0.03498 -0.08667 0.05227 119 2S -0.09507 -0.02317 0.06815 0.18237 -0.10827 120 2PX -0.05627 0.00980 0.13025 -0.01025 0.01784 121 2PY 0.04810 -0.00090 0.05588 -0.09180 -0.13802 122 2PZ -0.01851 -0.01894 -0.01805 -0.03075 0.08812 123 3S -0.08908 -0.02306 0.07730 0.16239 -0.10658 124 3PX -0.01144 0.00339 0.03425 0.00722 -0.00175 125 3PY 0.00603 -0.00027 0.01413 -0.02478 -0.04539 126 3PZ -0.00688 -0.00961 0.00145 -0.01955 0.02730 127 4XX -0.00125 0.00187 -0.00957 -0.00030 0.01143 128 4YY 0.00558 -0.00023 0.00296 -0.00999 -0.00460 129 4ZZ -0.00142 -0.00140 0.00102 0.00135 0.00091 130 4XY 0.00427 -0.00018 -0.00602 0.00243 0.00141 131 4XZ -0.00544 -0.00073 0.00856 -0.00135 0.00098 132 4YZ 0.00113 0.00010 0.00259 0.00326 -0.00527 133 15 C 1S -0.04893 0.01174 -0.03498 0.08667 0.05227 134 2S 0.09508 -0.02317 0.06815 -0.18238 -0.10827 135 2PX 0.05627 0.00980 0.13025 0.01025 0.01784 136 2PY 0.04810 0.00090 -0.05588 -0.09180 0.13802 137 2PZ 0.01851 -0.01894 -0.01805 0.03075 0.08812 138 3S 0.08908 -0.02306 0.07730 -0.16239 -0.10658 139 3PX 0.01144 0.00339 0.03425 -0.00722 -0.00175 140 3PY 0.00603 0.00027 -0.01413 -0.02478 0.04539 141 3PZ 0.00688 -0.00961 0.00145 0.01955 0.02730 142 4XX 0.00125 0.00187 -0.00957 0.00030 0.01143 143 4YY -0.00558 -0.00023 0.00296 0.00999 -0.00460 144 4ZZ 0.00142 -0.00140 0.00102 -0.00135 0.00091 145 4XY 0.00427 0.00018 0.00602 0.00243 -0.00141 146 4XZ 0.00544 -0.00073 0.00856 0.00135 0.00098 147 4YZ 0.00113 -0.00010 -0.00259 0.00326 0.00527 148 16 H 1S 0.00000 0.00753 0.11191 0.00000 -0.04286 149 2S 0.00000 -0.00558 0.03267 0.00000 -0.01827 150 17 H 1S -0.03207 -0.00076 0.02679 0.09268 -0.05623 151 2S -0.00705 -0.00153 0.00937 0.03276 -0.02445 152 18 H 1S 0.03207 -0.00076 0.02679 -0.09268 -0.05623 153 2S 0.00705 -0.00153 0.00937 -0.03276 -0.02445 154 19 H 1S 0.00000 0.01560 0.11432 0.00000 -0.04259 155 2S 0.00000 0.00255 0.03770 0.00000 -0.01675 156 20 H 1S 0.03448 -0.06651 -0.02294 0.07025 -0.03634 157 2S 0.00445 -0.01189 -0.00725 0.02789 -0.01468 158 21 H 1S -0.03448 -0.06651 -0.02294 -0.07025 -0.03634 159 2S -0.00445 -0.01189 -0.00725 -0.02789 -0.01468 160 22 O 1S -0.02482 -0.00418 0.05429 0.02185 -0.04099 161 2S 0.05569 0.00838 -0.12265 -0.05192 0.09499 162 2PX -0.04172 -0.02899 -0.09271 0.14133 0.01383 163 2PY 0.01993 0.01060 0.06022 -0.04557 -0.07348 164 2PZ 0.01568 0.00736 0.07681 -0.09934 0.01425 165 3S 0.07297 0.01695 -0.17588 -0.06203 0.13289 166 3PX -0.01587 -0.01087 -0.04335 0.06694 0.00148 167 3PY 0.00897 0.00657 0.02806 -0.01678 -0.03876 168 3PZ 0.00627 0.00158 0.03387 -0.04752 0.01125 169 4XX -0.00348 -0.00173 0.00054 0.00660 0.00099 170 4YY 0.00062 0.00117 0.00779 -0.00284 -0.00611 171 4ZZ -0.00083 -0.00062 0.00269 -0.00017 -0.00051 172 4XY -0.00154 -0.00195 -0.00497 0.00521 -0.00324 173 4XZ 0.00006 -0.00052 0.00012 -0.00337 0.00193 174 4YZ 0.00106 0.00078 0.00548 -0.00418 0.00166 175 23 O 1S 0.02482 -0.00418 0.05429 -0.02185 -0.04099 176 2S -0.05569 0.00838 -0.12265 0.05192 0.09499 177 2PX 0.04172 -0.02899 -0.09271 -0.14133 0.01383 178 2PY 0.01993 -0.01060 -0.06022 -0.04557 0.07348 179 2PZ -0.01568 0.00736 0.07681 0.09934 0.01425 180 3S -0.07297 0.01695 -0.17588 0.06203 0.13289 181 3PX 0.01587 -0.01087 -0.04335 -0.06694 0.00148 182 3PY 0.00897 -0.00657 -0.02806 -0.01678 0.03876 183 3PZ -0.00627 0.00158 0.03387 0.04752 0.01125 184 4XX 0.00348 -0.00173 0.00054 -0.00660 0.00099 185 4YY -0.00062 0.00117 0.00779 0.00284 -0.00611 186 4ZZ 0.00083 -0.00062 0.00269 0.00017 -0.00051 187 4XY -0.00154 0.00195 0.00497 0.00521 0.00324 188 4XZ -0.00006 -0.00052 0.00012 0.00337 0.00193 189 4YZ 0.00106 -0.00078 -0.00548 -0.00418 -0.00166 21 22 23 24 25 O O O O O Eigenvalues -- -0.58778 -0.52792 -0.50960 -0.49767 -0.48524 1 1 C 1S -0.08680 0.00192 -0.01393 -0.06733 0.00309 2 2S 0.17608 -0.00164 0.02936 0.13728 -0.00575 3 2PX -0.00252 -0.05363 0.13285 0.08686 0.08813 4 2PY -0.11931 0.07983 -0.02590 -0.09462 -0.14133 5 2PZ -0.00255 0.03544 -0.09304 -0.03261 -0.02302 6 3S 0.15593 -0.02330 0.03740 0.14574 -0.00522 7 3PX 0.00428 -0.01132 0.04035 0.03029 0.03072 8 3PY -0.04640 0.02425 -0.00916 -0.04287 -0.03660 9 3PZ -0.00537 0.00919 -0.03188 -0.00967 -0.00551 10 4XX 0.00428 -0.00097 0.00143 -0.00025 0.00261 11 4YY -0.00674 -0.00071 0.00272 -0.00552 0.00005 12 4ZZ -0.00483 -0.00031 -0.00228 -0.00273 0.00217 13 4XY -0.00272 -0.00171 -0.00065 -0.01124 0.00116 14 4XZ -0.00612 -0.00015 0.00020 -0.00434 -0.00274 15 4YZ 0.00164 0.00103 -0.00016 0.00482 -0.00045 16 2 C 1S 0.08680 0.00192 -0.01393 0.06733 0.00309 17 2S -0.17608 -0.00164 0.02936 -0.13728 -0.00575 18 2PX 0.00252 -0.05363 0.13285 -0.08686 0.08813 19 2PY -0.11931 -0.07983 0.02590 -0.09462 0.14133 20 2PZ 0.00255 0.03544 -0.09304 0.03261 -0.02302 21 3S -0.15593 -0.02331 0.03740 -0.14574 -0.00522 22 3PX -0.00428 -0.01132 0.04035 -0.03029 0.03072 23 3PY -0.04640 -0.02425 0.00916 -0.04287 0.03660 24 3PZ 0.00537 0.00919 -0.03188 0.00966 -0.00551 25 4XX -0.00428 -0.00097 0.00143 0.00025 0.00261 26 4YY 0.00674 -0.00071 0.00272 0.00552 0.00005 27 4ZZ 0.00483 -0.00031 -0.00228 0.00273 0.00217 28 4XY -0.00272 0.00171 0.00065 -0.01124 -0.00116 29 4XZ 0.00612 -0.00015 0.00020 0.00434 -0.00274 30 4YZ 0.00164 -0.00103 0.00016 0.00482 0.00045 31 3 C 1S 0.02370 0.00275 0.00959 -0.05892 -0.01621 32 2S -0.04979 -0.00781 -0.01410 0.12498 0.03877 33 2PX -0.10969 -0.02921 -0.09265 -0.08850 0.04483 34 2PY -0.00304 -0.12719 0.08291 0.04783 0.11454 35 2PZ 0.08941 0.02648 -0.01339 -0.02254 0.03729 36 3S -0.04739 -0.00122 -0.04784 0.13719 0.02722 37 3PX -0.03254 -0.00328 -0.02379 -0.03182 0.03921 38 3PY -0.00438 -0.06441 0.05304 0.03122 0.06626 39 3PZ 0.02757 0.01192 -0.00295 -0.01306 0.00293 40 4XX -0.00344 0.00053 0.00398 -0.00730 -0.00106 41 4YY -0.00153 -0.00033 -0.00026 0.00637 0.00344 42 4ZZ 0.00692 -0.00376 0.00048 -0.00606 -0.00080 43 4XY 0.00378 0.00127 0.00436 0.00285 0.00370 44 4XZ 0.00581 -0.00225 -0.00134 0.00425 -0.00176 45 4YZ -0.00313 0.00036 0.00013 0.00046 -0.00112 46 4 C 1S -0.07199 0.01424 0.00189 0.03852 0.00233 47 2S 0.14478 -0.02901 -0.00576 -0.07961 -0.00651 48 2PX -0.02128 -0.03933 -0.11805 -0.02358 0.03789 49 2PY 0.07233 -0.03947 0.03774 -0.03636 0.06817 50 2PZ 0.02724 -0.08529 0.04691 -0.07493 0.01056 51 3S 0.14911 -0.03732 0.00120 -0.08646 0.01328 52 3PX -0.00960 -0.01950 -0.05442 -0.00819 0.01053 53 3PY 0.02782 -0.01658 0.00937 -0.01715 0.02868 54 3PZ 0.01399 -0.03025 0.00739 -0.03402 0.00087 55 4XX 0.00468 -0.00351 0.00414 -0.00580 0.00165 56 4YY -0.00820 -0.00151 -0.00053 0.00512 -0.00055 57 4ZZ -0.00137 0.00264 -0.00205 0.00417 0.00111 58 4XY -0.00169 -0.00051 -0.00122 -0.00164 0.00118 59 4XZ 0.00192 -0.00047 -0.00071 0.00010 0.00146 60 4YZ 0.00331 0.00223 -0.00178 -0.00655 -0.00261 61 5 C 1S 0.07200 0.01424 0.00189 -0.03852 0.00233 62 2S -0.14478 -0.02901 -0.00576 0.07961 -0.00651 63 2PX 0.02128 -0.03933 -0.11805 0.02358 0.03789 64 2PY 0.07233 0.03947 -0.03774 -0.03637 -0.06817 65 2PZ -0.02724 -0.08529 0.04691 0.07493 0.01056 66 3S -0.14911 -0.03732 0.00120 0.08646 0.01328 67 3PX 0.00960 -0.01950 -0.05442 0.00819 0.01053 68 3PY 0.02782 0.01658 -0.00937 -0.01715 -0.02868 69 3PZ -0.01399 -0.03025 0.00739 0.03402 0.00087 70 4XX -0.00468 -0.00351 0.00414 0.00580 0.00165 71 4YY 0.00820 -0.00151 -0.00053 -0.00512 -0.00055 72 4ZZ 0.00137 0.00264 -0.00205 -0.00417 0.00111 73 4XY -0.00169 0.00051 0.00122 -0.00164 -0.00118 74 4XZ -0.00192 -0.00047 -0.00071 -0.00010 0.00146 75 4YZ 0.00331 -0.00223 0.00178 -0.00655 0.00261 76 6 C 1S -0.02370 0.00275 0.00959 0.05892 -0.01621 77 2S 0.04979 -0.00781 -0.01410 -0.12498 0.03877 78 2PX 0.10969 -0.02921 -0.09265 0.08850 0.04483 79 2PY -0.00304 0.12719 -0.08291 0.04783 -0.11454 80 2PZ -0.08941 0.02648 -0.01339 0.02254 0.03729 81 3S 0.04739 -0.00122 -0.04784 -0.13719 0.02722 82 3PX 0.03254 -0.00328 -0.02379 0.03182 0.03921 83 3PY -0.00438 0.06441 -0.05304 0.03122 -0.06626 84 3PZ -0.02757 0.01192 -0.00295 0.01306 0.00293 85 4XX 0.00344 0.00053 0.00398 0.00730 -0.00106 86 4YY 0.00153 -0.00033 -0.00026 -0.00637 0.00344 87 4ZZ -0.00692 -0.00376 0.00048 0.00606 -0.00080 88 4XY 0.00378 -0.00127 -0.00436 0.00285 -0.00370 89 4XZ -0.00581 -0.00225 -0.00134 -0.00425 -0.00176 90 4YZ -0.00313 -0.00036 -0.00013 0.00046 0.00112 91 7 H 1S 0.10298 -0.04949 0.08928 0.13639 0.08032 92 2S 0.04516 -0.03325 0.05826 0.08352 0.06149 93 8 H 1S -0.10298 -0.04949 0.08928 -0.13639 0.08032 94 2S -0.04516 -0.03325 0.05826 -0.08352 0.06149 95 9 H 1S -0.02242 -0.06738 0.03427 0.07902 0.07776 96 2S -0.00849 -0.03486 0.01615 0.03651 0.03871 97 10 H 1S 0.06656 -0.05731 -0.02870 -0.07270 0.03097 98 2S 0.02581 -0.03327 -0.01079 -0.04264 0.02393 99 11 H 1S -0.06656 -0.05731 -0.02870 0.07270 0.03097 100 2S -0.02581 -0.03327 -0.01079 0.04264 0.02393 101 12 H 1S 0.02242 -0.06738 0.03427 -0.07902 0.07776 102 2S 0.00849 -0.03486 0.01615 -0.03651 0.03871 103 13 C 1S 0.00000 0.01605 -0.01586 0.00000 -0.00976 104 2S 0.00000 -0.03541 0.03103 0.00000 0.02579 105 2PX 0.00000 0.18021 0.05658 0.00000 0.15923 106 2PY -0.10932 0.00000 0.00000 0.14968 0.00000 107 2PZ 0.00000 0.02076 0.24144 0.00000 -0.14636 108 3S 0.00000 -0.04063 0.04712 0.00000 0.00381 109 3PX 0.00000 0.07148 0.03495 0.00000 0.05361 110 3PY -0.02787 0.00000 0.00000 0.05314 0.00000 111 3PZ 0.00000 0.01720 0.08881 0.00000 -0.04927 112 4XX 0.00000 0.00031 0.00065 0.00000 0.00175 113 4YY 0.00000 0.00428 -0.00828 0.00000 0.00013 114 4ZZ 0.00000 -0.00186 0.00661 0.00000 -0.00196 115 4XY -0.00563 0.00000 0.00000 0.00708 0.00000 116 4XZ 0.00000 -0.00688 0.00570 0.00000 -0.01319 117 4YZ 0.00762 0.00000 0.00000 -0.00603 0.00000 118 14 C 1S 0.03676 0.01143 -0.01175 -0.00550 -0.00407 119 2S -0.07701 -0.02548 0.02353 0.01249 0.00644 120 2PX 0.04053 0.01146 0.00088 -0.13248 -0.06128 121 2PY 0.03930 0.10775 -0.05844 -0.00202 0.13223 122 2PZ -0.00798 0.18008 0.07004 -0.03917 0.01302 123 3S -0.07779 -0.02848 0.04260 0.00947 0.01660 124 3PX 0.01211 0.00702 0.01236 -0.04115 -0.02284 125 3PY 0.00971 0.03913 -0.02241 -0.00305 0.05530 126 3PZ -0.00272 0.07427 0.04026 -0.01403 0.01898 127 4XX 0.00215 0.00270 -0.00453 0.00409 0.00027 128 4YY 0.00453 -0.00063 -0.00026 -0.00263 0.00297 129 4ZZ -0.00191 -0.00495 0.00339 -0.00219 -0.00347 130 4XY -0.00402 -0.00024 0.00063 0.01094 -0.01190 131 4XZ 0.00155 -0.00249 -0.00341 -0.00770 -0.00303 132 4YZ 0.00029 0.00137 -0.00232 0.00229 0.00197 133 15 C 1S -0.03676 0.01143 -0.01175 0.00550 -0.00407 134 2S 0.07700 -0.02548 0.02353 -0.01249 0.00644 135 2PX -0.04053 0.01147 0.00087 0.13248 -0.06128 136 2PY 0.03931 -0.10775 0.05844 -0.00202 -0.13223 137 2PZ 0.00798 0.18008 0.07004 0.03917 0.01302 138 3S 0.07778 -0.02848 0.04260 -0.00946 0.01660 139 3PX -0.01211 0.00702 0.01236 0.04115 -0.02284 140 3PY 0.00971 -0.03913 0.02241 -0.00305 -0.05530 141 3PZ 0.00272 0.07427 0.04026 0.01403 0.01899 142 4XX -0.00214 0.00270 -0.00453 -0.00409 0.00027 143 4YY -0.00453 -0.00063 -0.00026 0.00263 0.00297 144 4ZZ 0.00191 -0.00495 0.00339 0.00219 -0.00347 145 4XY -0.00402 0.00024 -0.00063 0.01094 0.01190 146 4XZ -0.00155 -0.00249 -0.00341 0.00770 -0.00303 147 4YZ 0.00029 -0.00137 0.00232 0.00229 -0.00197 148 16 H 1S 0.00000 0.00360 0.14265 0.00000 -0.05778 149 2S 0.00000 -0.00364 0.09299 0.00000 -0.04821 150 17 H 1S -0.03105 -0.11307 -0.00969 0.02146 -0.02855 151 2S -0.01191 -0.06718 -0.00139 0.01537 -0.01616 152 18 H 1S 0.03105 -0.11307 -0.00969 -0.02146 -0.02855 153 2S 0.01191 -0.06718 -0.00139 -0.01537 -0.01616 154 19 H 1S 0.00000 -0.10020 -0.03667 0.00000 -0.05361 155 2S 0.00000 -0.05525 -0.02035 0.00000 -0.04368 156 20 H 1S 0.08121 -0.01896 0.07395 -0.04724 -0.00634 157 2S 0.03023 -0.01074 0.05477 -0.02151 -0.01478 158 21 H 1S -0.08121 -0.01896 0.07395 0.04724 -0.00634 159 2S -0.03023 -0.01074 0.05477 0.02151 -0.01478 160 22 O 1S -0.01289 0.00891 0.01125 -0.00523 0.03923 161 2S 0.03029 -0.01833 -0.02520 0.01133 -0.08527 162 2PX -0.10717 0.06656 0.12473 0.12576 -0.00212 163 2PY 0.03170 0.08480 -0.05531 -0.03907 0.22846 164 2PZ 0.05815 0.08952 0.08950 -0.12722 -0.00594 165 3S 0.04190 -0.03396 -0.04598 0.02450 -0.15268 166 3PX -0.05087 0.03797 0.06644 0.06090 0.00229 167 3PY 0.01343 0.04684 -0.03258 -0.01641 0.13398 168 3PZ 0.02490 0.04767 0.05485 -0.06573 -0.00777 169 4XX -0.00402 -0.00204 0.00464 0.00108 -0.00652 170 4YY 0.00203 0.00631 -0.00502 -0.00207 0.01879 171 4ZZ 0.00014 -0.00354 0.00360 -0.00028 -0.00414 172 4XY -0.00385 0.00932 0.00486 0.00445 0.00762 173 4XZ 0.00069 0.00573 0.00158 -0.00234 0.00270 174 4YZ 0.00255 0.00412 0.00727 -0.00490 -0.00272 175 23 O 1S 0.01289 0.00891 0.01125 0.00523 0.03923 176 2S -0.03029 -0.01833 -0.02520 -0.01133 -0.08527 177 2PX 0.10718 0.06656 0.12473 -0.12576 -0.00212 178 2PY 0.03170 -0.08480 0.05531 -0.03908 -0.22846 179 2PZ -0.05815 0.08952 0.08949 0.12722 -0.00594 180 3S -0.04190 -0.03396 -0.04598 -0.02451 -0.15268 181 3PX 0.05087 0.03797 0.06645 -0.06090 0.00229 182 3PY 0.01343 -0.04684 0.03258 -0.01641 -0.13398 183 3PZ -0.02490 0.04767 0.05485 0.06573 -0.00777 184 4XX 0.00402 -0.00204 0.00464 -0.00108 -0.00652 185 4YY -0.00203 0.00631 -0.00502 0.00207 0.01879 186 4ZZ -0.00014 -0.00354 0.00360 0.00028 -0.00414 187 4XY -0.00385 -0.00932 -0.00486 0.00445 -0.00762 188 4XZ -0.00069 0.00573 0.00158 0.00234 0.00270 189 4YZ 0.00255 -0.00412 -0.00727 -0.00490 0.00272 26 27 28 29 30 O O O O O Eigenvalues -- -0.44840 -0.43792 -0.43330 -0.40529 -0.40502 1 1 C 1S 0.00047 0.00553 -0.00299 -0.01845 -0.02408 2 2S -0.00185 -0.01067 0.00467 0.04245 0.04727 3 2PX -0.06926 0.00727 -0.11620 -0.08778 0.03079 4 2PY -0.00768 0.00197 0.00447 0.24202 -0.02061 5 2PZ 0.08186 0.01943 -0.02986 0.06756 -0.03696 6 3S 0.01073 -0.01972 0.01987 0.03756 0.11671 7 3PX -0.02653 -0.00135 -0.05414 -0.02867 -0.00888 8 3PY -0.00404 -0.01055 -0.00178 0.07219 0.01488 9 3PZ 0.03805 0.01495 -0.01915 0.02558 -0.00625 10 4XX -0.00264 -0.00171 0.00206 -0.01079 0.00537 11 4YY -0.00067 0.00257 -0.00009 0.00624 -0.00539 12 4ZZ 0.00219 0.00134 -0.00384 -0.00287 -0.00224 13 4XY 0.00156 0.00080 0.00014 0.00347 -0.00627 14 4XZ -0.00050 -0.00178 0.00362 0.00389 -0.00225 15 4YZ 0.00057 -0.00221 -0.00252 -0.00181 0.00484 16 2 C 1S 0.00047 -0.00553 -0.00299 -0.01845 0.02407 17 2S -0.00185 0.01067 0.00467 0.04247 -0.04725 18 2PX -0.06926 -0.00727 -0.11620 -0.08777 -0.03083 19 2PY 0.00768 0.00197 -0.00447 -0.24202 -0.02070 20 2PZ 0.08186 -0.01943 -0.02986 0.06755 0.03698 21 3S 0.01074 0.01972 0.01987 0.03760 -0.11670 22 3PX -0.02653 0.00135 -0.05414 -0.02867 0.00887 23 3PY 0.00404 -0.01055 0.00178 -0.07220 0.01486 24 3PZ 0.03805 -0.01495 -0.01915 0.02558 0.00626 25 4XX -0.00264 0.00171 0.00206 -0.01079 -0.00538 26 4YY -0.00067 -0.00257 -0.00009 0.00624 0.00539 27 4ZZ 0.00219 -0.00134 -0.00384 -0.00287 0.00224 28 4XY -0.00156 0.00080 -0.00014 -0.00346 -0.00627 29 4XZ -0.00050 0.00178 0.00362 0.00389 0.00225 30 4YZ -0.00057 -0.00221 0.00252 0.00181 0.00484 31 3 C 1S 0.00531 0.02502 0.00260 -0.00536 -0.00531 32 2S -0.00716 -0.05345 -0.00416 0.00963 0.00326 33 2PX 0.11292 -0.02022 0.02038 0.03153 0.12994 34 2PY 0.00944 -0.06773 0.01702 0.08602 0.19106 35 2PZ -0.00013 -0.08174 -0.14125 0.06299 0.03650 36 3S -0.03391 -0.06857 -0.01726 0.02249 0.04062 37 3PX 0.04331 0.00352 0.00101 0.00029 0.07185 38 3PY 0.01911 -0.02682 0.01806 0.03078 0.04346 39 3PZ 0.00675 -0.04519 -0.05047 0.03074 0.01208 40 4XX 0.00163 0.00063 -0.00137 -0.00310 -0.00925 41 4YY 0.00023 -0.00645 0.00056 0.00586 0.01192 42 4ZZ -0.00001 0.00795 0.00181 -0.00053 -0.00289 43 4XY -0.00576 -0.00020 -0.00160 -0.00726 -0.00383 44 4XZ 0.00291 0.00391 -0.00179 -0.00347 0.00152 45 4YZ 0.00022 0.00265 0.00665 0.00333 -0.00165 46 4 C 1S 0.00676 -0.02385 -0.00001 0.00818 0.00891 47 2S -0.01464 0.04802 -0.00003 -0.02003 -0.01308 48 2PX 0.19606 -0.00115 -0.06340 -0.12171 0.12537 49 2PY 0.01733 0.01899 0.00650 0.15801 0.01031 50 2PZ 0.03127 0.08494 0.14635 0.01851 0.02679 51 3S -0.02381 0.07544 -0.00426 -0.01811 -0.06426 52 3PX 0.08895 0.00358 -0.02870 -0.04797 0.06369 53 3PY -0.00077 0.01082 0.00069 0.07065 0.03554 54 3PZ 0.00396 0.03436 0.06395 0.01485 0.02333 55 4XX 0.00150 0.00442 0.00599 0.00537 -0.00071 56 4YY -0.00120 -0.00372 0.00023 -0.00386 0.00429 57 4ZZ 0.00034 -0.00232 -0.00303 0.00046 -0.00226 58 4XY 0.00238 -0.00022 -0.00061 -0.00132 0.00881 59 4XZ 0.00525 0.00059 -0.00238 -0.00777 0.00171 60 4YZ -0.00023 0.00687 0.00038 -0.00183 -0.00160 61 5 C 1S 0.00676 0.02385 -0.00001 0.00818 -0.00890 62 2S -0.01463 -0.04802 -0.00003 -0.02003 0.01307 63 2PX 0.19606 0.00116 -0.06340 -0.12167 -0.12541 64 2PY -0.01733 0.01899 -0.00650 -0.15802 0.01025 65 2PZ 0.03127 -0.08494 0.14635 0.01851 -0.02678 66 3S -0.02381 -0.07544 -0.00425 -0.01813 0.06426 67 3PX 0.08895 -0.00358 -0.02870 -0.04794 -0.06371 68 3PY 0.00077 0.01082 -0.00070 -0.07066 0.03552 69 3PZ 0.00396 -0.03436 0.06395 0.01486 -0.02332 70 4XX 0.00150 -0.00442 0.00599 0.00537 0.00071 71 4YY -0.00120 0.00372 0.00023 -0.00386 -0.00429 72 4ZZ 0.00034 0.00232 -0.00303 0.00046 0.00226 73 4XY -0.00238 -0.00022 0.00061 0.00132 0.00881 74 4XZ 0.00525 -0.00059 -0.00238 -0.00777 -0.00171 75 4YZ 0.00023 0.00687 -0.00038 0.00183 -0.00160 76 6 C 1S 0.00531 -0.02502 0.00260 -0.00537 0.00531 77 2S -0.00716 0.05345 -0.00416 0.00964 -0.00326 78 2PX 0.11292 0.02022 0.02038 0.03157 -0.12993 79 2PY -0.00944 -0.06773 -0.01702 -0.08609 0.19103 80 2PZ -0.00013 0.08174 -0.14125 0.06301 -0.03647 81 3S -0.03391 0.06857 -0.01726 0.02250 -0.04062 82 3PX 0.04331 -0.00352 0.00101 0.00032 -0.07185 83 3PY -0.01911 -0.02682 -0.01806 -0.03080 0.04345 84 3PZ 0.00675 0.04519 -0.05047 0.03075 -0.01206 85 4XX 0.00163 -0.00063 -0.00137 -0.00310 0.00925 86 4YY 0.00023 0.00645 0.00056 0.00587 -0.01191 87 4ZZ -0.00001 -0.00795 0.00181 -0.00053 0.00289 88 4XY 0.00576 -0.00020 0.00160 0.00726 -0.00383 89 4XZ 0.00291 -0.00391 -0.00179 -0.00347 -0.00152 90 4YZ -0.00022 0.00265 -0.00665 -0.00333 -0.00166 91 7 H 1S -0.04576 -0.00747 -0.04347 -0.12475 0.06179 92 2S -0.03420 -0.00479 -0.03459 -0.11820 0.05507 93 8 H 1S -0.04576 0.00747 -0.04347 -0.12473 -0.06183 94 2S -0.03420 0.00479 -0.03459 -0.11818 -0.05512 95 9 H 1S 0.00217 -0.06603 0.00938 0.06083 0.13087 96 2S -0.00142 -0.04757 0.00408 0.04799 0.12219 97 10 H 1S 0.09539 0.05292 0.01713 -0.02853 0.06370 98 2S 0.07444 0.03267 0.01310 -0.03042 0.04803 99 11 H 1S 0.09539 -0.05291 0.01713 -0.02851 -0.06371 100 2S 0.07445 -0.03267 0.01310 -0.03040 -0.04804 101 12 H 1S 0.00217 0.06603 0.00938 0.06088 -0.13085 102 2S -0.00142 0.04757 0.00408 0.04804 -0.12217 103 13 C 1S -0.01512 0.00000 0.02141 -0.01400 0.00000 104 2S 0.03012 0.00000 -0.04553 0.02961 0.00001 105 2PX 0.13736 0.00000 0.26597 -0.01357 0.00000 106 2PY 0.00000 0.17893 0.00000 0.00001 -0.05079 107 2PZ 0.27150 0.00000 -0.06294 -0.00057 0.00000 108 3S 0.04705 0.00000 -0.05356 0.03367 0.00001 109 3PX 0.05190 0.00000 0.10824 0.00442 0.00000 110 3PY 0.00000 0.07844 0.00000 0.00000 -0.01916 111 3PZ 0.11499 0.00000 -0.02694 -0.01079 0.00000 112 4XX -0.00568 0.00000 -0.01917 0.00524 0.00000 113 4YY -0.00818 0.00000 0.02547 -0.01282 0.00000 114 4ZZ 0.01199 0.00000 -0.00686 0.00640 0.00000 115 4XY 0.00000 0.00305 0.00000 0.00000 -0.00996 116 4XZ 0.00013 0.00000 -0.00608 -0.00308 0.00000 117 4YZ 0.00000 -0.01061 0.00000 0.00000 -0.00536 118 14 C 1S -0.00333 0.04252 0.01434 0.00872 -0.02423 119 2S 0.00766 -0.08882 -0.03370 -0.01770 0.05149 120 2PX -0.07871 -0.12518 0.13142 -0.12598 0.09209 121 2PY -0.01220 0.03973 -0.01982 -0.02164 -0.00076 122 2PZ -0.05493 0.19690 -0.08915 -0.04364 0.15679 123 3S 0.01249 -0.12346 -0.03970 -0.03578 0.09522 124 3PX -0.01614 -0.05507 0.06768 -0.05462 0.04800 125 3PY -0.00631 0.00673 -0.00383 -0.00440 0.03862 126 3PZ -0.02228 0.07201 -0.04183 -0.03295 0.06225 127 4XX -0.00018 0.01162 -0.00107 0.00381 -0.00091 128 4YY -0.00008 0.00458 -0.00096 -0.00172 -0.00617 129 4ZZ 0.00208 -0.00940 0.00370 0.00029 0.00176 130 4XY 0.00096 0.00950 -0.00403 -0.00350 -0.00405 131 4XZ -0.00687 -0.00718 0.00009 -0.00343 0.00050 132 4YZ -0.00030 -0.01558 0.00178 -0.00064 -0.00701 133 15 C 1S -0.00333 -0.04252 0.01434 0.00871 0.02423 134 2S 0.00766 0.08882 -0.03370 -0.01768 -0.05149 135 2PX -0.07871 0.12518 0.13142 -0.12595 -0.09213 136 2PY 0.01220 0.03973 0.01982 0.02165 -0.00075 137 2PZ -0.05493 -0.19690 -0.08915 -0.04358 -0.15681 138 3S 0.01249 0.12346 -0.03970 -0.03574 -0.09523 139 3PX -0.01614 0.05507 0.06768 -0.05461 -0.04802 140 3PY 0.00631 0.00673 0.00383 0.00438 0.03862 141 3PZ -0.02228 -0.07201 -0.04183 -0.03293 -0.06227 142 4XX -0.00018 -0.01162 -0.00107 0.00381 0.00091 143 4YY -0.00008 -0.00458 -0.00096 -0.00173 0.00617 144 4ZZ 0.00208 0.00940 0.00370 0.00029 -0.00176 145 4XY -0.00096 0.00950 0.00403 0.00350 -0.00405 146 4XZ -0.00687 0.00718 0.00009 -0.00343 -0.00050 147 4YZ 0.00030 -0.01558 -0.00178 0.00064 -0.00701 148 16 H 1S 0.16728 0.00000 -0.04149 0.02651 0.00000 149 2S 0.10422 0.00000 -0.02009 0.03087 0.00001 150 17 H 1S 0.03380 -0.16408 0.04265 0.01743 -0.06121 151 2S 0.02155 -0.11997 0.03534 0.00726 -0.05578 152 18 H 1S 0.03380 0.16408 0.04265 0.01741 0.06122 153 2S 0.02155 0.11997 0.03534 0.00724 0.05579 154 19 H 1S -0.09266 0.00000 -0.17270 0.02627 0.00000 155 2S -0.07351 0.00000 -0.12727 0.01862 0.00000 156 20 H 1S -0.08063 0.04793 0.07125 0.09673 -0.06803 157 2S -0.03916 0.03039 0.05991 0.07830 -0.06028 158 21 H 1S -0.08063 -0.04793 0.07125 0.09671 0.06807 159 2S -0.03916 -0.03039 0.05991 0.07828 0.06030 160 22 O 1S 0.00558 -0.01436 -0.02066 0.02300 0.01430 161 2S -0.01332 0.03279 0.04508 -0.05078 -0.03332 162 2PX 0.11745 0.20761 -0.13552 0.06634 0.08327 163 2PY -0.01220 -0.05787 0.03933 0.08510 0.05065 164 2PZ 0.05100 -0.05554 0.12888 -0.08996 0.15657 165 3S -0.01649 0.06465 0.09544 -0.09705 -0.05120 166 3PX 0.06852 0.10967 -0.06697 0.04223 0.06326 167 3PY -0.00118 -0.02787 0.01682 0.05560 0.02933 168 3PZ 0.03086 -0.01954 0.07109 -0.05492 0.09971 169 4XX -0.00168 0.00293 -0.00949 -0.00065 0.00430 170 4YY -0.00119 -0.00269 0.00216 0.00603 0.00039 171 4ZZ 0.00395 -0.00445 -0.00011 0.00023 -0.00257 172 4XY 0.00691 0.00696 -0.00363 0.00357 0.00468 173 4XZ -0.00180 0.00388 0.00299 -0.00134 0.00495 174 4YZ 0.00559 -0.00214 0.00623 -0.00429 0.00591 175 23 O 1S 0.00558 0.01436 -0.02066 0.02301 -0.01429 176 2S -0.01332 -0.03279 0.04509 -0.05079 0.03330 177 2PX 0.11745 -0.20761 -0.13552 0.06637 -0.08325 178 2PY 0.01220 -0.05787 -0.03933 -0.08512 0.05062 179 2PZ 0.05100 0.05554 0.12888 -0.08990 -0.15660 180 3S -0.01649 -0.06465 0.09544 -0.09707 0.05117 181 3PX 0.06852 -0.10967 -0.06697 0.04225 -0.06324 182 3PY 0.00118 -0.02787 -0.01682 -0.05561 0.02931 183 3PZ 0.03086 0.01954 0.07109 -0.05488 -0.09973 184 4XX -0.00168 -0.00293 -0.00949 -0.00065 -0.00430 185 4YY -0.00119 0.00269 0.00216 0.00603 -0.00039 186 4ZZ 0.00395 0.00445 -0.00011 0.00023 0.00257 187 4XY -0.00691 0.00696 0.00363 -0.00357 0.00467 188 4XZ -0.00180 -0.00388 0.00299 -0.00134 -0.00495 189 4YZ -0.00559 -0.00214 -0.00623 0.00429 0.00591 31 32 33 34 35 O O O O O Eigenvalues -- -0.39498 -0.38604 -0.37601 -0.35189 -0.33602 1 1 C 1S -0.00291 -0.00774 0.00914 0.00048 0.00817 2 2S 0.00629 0.01828 -0.02114 -0.00341 -0.01269 3 2PX -0.00747 -0.15588 0.15889 -0.00975 0.03948 4 2PY 0.12175 0.01340 0.19375 -0.10844 0.00342 5 2PZ -0.06066 0.10278 -0.03392 0.04767 -0.01611 6 3S 0.00438 0.05429 -0.03722 0.01806 -0.06578 7 3PX -0.00307 -0.04372 0.07157 -0.01190 0.03960 8 3PY 0.03983 0.03822 0.07472 -0.04380 -0.00825 9 3PZ -0.02930 0.03640 -0.01174 0.02535 -0.01334 10 4XX -0.00102 0.00148 -0.00510 0.00329 -0.00146 11 4YY 0.00247 -0.00776 0.00249 -0.00302 0.00263 12 4ZZ -0.00364 0.00285 0.00209 0.00098 0.00097 13 4XY 0.00029 0.01040 0.00103 -0.00190 -0.00220 14 4XZ 0.00481 -0.00268 0.00215 -0.00291 0.00126 15 4YZ -0.00201 -0.00703 0.00048 0.00046 0.00107 16 2 C 1S -0.00291 0.00774 0.00914 0.00048 -0.00817 17 2S 0.00629 -0.01828 -0.02114 -0.00341 0.01269 18 2PX -0.00747 0.15588 0.15889 -0.00975 -0.03948 19 2PY -0.12175 0.01340 -0.19375 0.10843 0.00342 20 2PZ -0.06066 -0.10278 -0.03392 0.04767 0.01611 21 3S 0.00438 -0.05429 -0.03722 0.01806 0.06578 22 3PX -0.00307 0.04372 0.07157 -0.01190 -0.03960 23 3PY -0.03983 0.03822 -0.07472 0.04380 -0.00825 24 3PZ -0.02930 -0.03640 -0.01174 0.02535 0.01334 25 4XX -0.00102 -0.00148 -0.00510 0.00329 0.00146 26 4YY 0.00247 0.00776 0.00249 -0.00302 -0.00263 27 4ZZ -0.00364 -0.00285 0.00209 0.00098 -0.00097 28 4XY -0.00029 0.01040 -0.00103 0.00190 -0.00220 29 4XZ 0.00481 0.00268 0.00215 -0.00291 -0.00126 30 4YZ 0.00201 -0.00703 -0.00048 -0.00046 0.00107 31 3 C 1S 0.00444 0.02481 -0.00006 0.00270 -0.00974 32 2S -0.00908 -0.06005 -0.00117 -0.00468 0.02197 33 2PX -0.10844 -0.11485 -0.14364 0.09074 0.01178 34 2PY 0.03424 0.24382 0.02945 -0.07010 -0.07364 35 2PZ -0.08883 -0.02964 0.16434 0.07894 0.00475 36 3S -0.01824 -0.07662 -0.00294 -0.01749 0.03245 37 3PX -0.04371 -0.06577 -0.06468 0.03748 -0.02842 38 3PY 0.01314 0.07823 0.01071 -0.03540 -0.03578 39 3PZ -0.02123 -0.01572 0.07051 0.06558 0.00042 40 4XX 0.00178 -0.00355 -0.00703 0.00059 -0.00088 41 4YY 0.00132 0.01184 0.00188 -0.00560 -0.00371 42 4ZZ -0.00134 -0.00438 0.00534 0.00355 0.00223 43 4XY 0.00236 0.00441 0.00164 0.00278 -0.00115 44 4XZ 0.00597 -0.00081 0.00858 -0.00483 -0.00399 45 4YZ 0.00847 -0.00038 -0.00321 0.00600 0.00027 46 4 C 1S 0.01172 0.00888 -0.00449 0.01271 -0.00463 47 2S -0.02410 -0.01640 0.00877 -0.02565 0.01169 48 2PX 0.13386 -0.13732 0.08434 -0.03903 -0.12500 49 2PY 0.11764 0.01533 0.09155 0.25823 -0.00141 50 2PZ 0.16576 0.09909 -0.13567 -0.00290 -0.04301 51 3S -0.04536 -0.05492 0.01742 -0.06213 0.00902 52 3PX 0.05924 -0.06547 0.04430 -0.01997 -0.04662 53 3PY 0.05089 0.03090 0.04570 0.11829 -0.00210 54 3PZ 0.08341 0.03898 -0.07058 0.00277 -0.01651 55 4XX 0.00765 0.00370 -0.00391 0.00767 -0.00050 56 4YY -0.00342 0.00508 -0.00163 -0.00901 -0.00152 57 4ZZ 0.00079 -0.00684 0.00350 0.00526 0.00144 58 4XY 0.00063 -0.00904 0.00003 0.00010 -0.00838 59 4XZ 0.01164 -0.00199 0.00638 -0.00446 -0.00724 60 4YZ -0.00003 0.00214 -0.00125 0.00196 -0.00149 61 5 C 1S 0.01172 -0.00888 -0.00449 0.01271 0.00463 62 2S -0.02410 0.01640 0.00877 -0.02565 -0.01169 63 2PX 0.13386 0.13732 0.08434 -0.03903 0.12500 64 2PY -0.11764 0.01533 -0.09155 -0.25823 -0.00141 65 2PZ 0.16576 -0.09909 -0.13567 -0.00290 0.04301 66 3S -0.04536 0.05492 0.01742 -0.06213 -0.00902 67 3PX 0.05924 0.06547 0.04430 -0.01997 0.04662 68 3PY -0.05089 0.03090 -0.04570 -0.11829 -0.00210 69 3PZ 0.08341 -0.03897 -0.07058 0.00277 0.01651 70 4XX 0.00765 -0.00370 -0.00391 0.00767 0.00050 71 4YY -0.00342 -0.00508 -0.00163 -0.00901 0.00152 72 4ZZ 0.00079 0.00684 0.00350 0.00526 -0.00144 73 4XY -0.00063 -0.00904 -0.00003 -0.00010 -0.00838 74 4XZ 0.01164 0.00199 0.00638 -0.00446 0.00724 75 4YZ 0.00003 0.00214 0.00125 -0.00196 -0.00149 76 6 C 1S 0.00444 -0.02481 -0.00006 0.00270 0.00974 77 2S -0.00908 0.06005 -0.00117 -0.00468 -0.02197 78 2PX -0.10844 0.11485 -0.14364 0.09074 -0.01178 79 2PY -0.03424 0.24381 -0.02945 0.07010 -0.07364 80 2PZ -0.08883 0.02964 0.16434 0.07894 -0.00475 81 3S -0.01824 0.07662 -0.00294 -0.01749 -0.03245 82 3PX -0.04371 0.06577 -0.06468 0.03748 0.02842 83 3PY -0.01314 0.07823 -0.01071 0.03540 -0.03578 84 3PZ -0.02123 0.01572 0.07051 0.06558 -0.00042 85 4XX 0.00178 0.00355 -0.00703 0.00059 0.00088 86 4YY 0.00132 -0.01184 0.00188 -0.00560 0.00371 87 4ZZ -0.00134 0.00438 0.00534 0.00355 -0.00223 88 4XY -0.00236 0.00441 -0.00164 -0.00278 -0.00115 89 4XZ 0.00597 0.00081 0.00858 -0.00483 0.00399 90 4YZ -0.00847 -0.00038 0.00321 -0.00600 0.00027 91 7 H 1S -0.03175 -0.10275 -0.00081 0.02687 0.01575 92 2S -0.03203 -0.09815 -0.00302 0.02973 0.01317 93 8 H 1S -0.03175 0.10275 -0.00081 0.02687 -0.01575 94 2S -0.03203 0.09815 -0.00302 0.02973 -0.01317 95 9 H 1S 0.01694 0.13439 0.01672 -0.05255 -0.04044 96 2S 0.01625 0.13900 0.01507 -0.03884 -0.03359 97 10 H 1S 0.13929 -0.04092 0.02356 0.02837 -0.08315 98 2S 0.12387 -0.02957 0.02036 0.03246 -0.08765 99 11 H 1S 0.13929 0.04092 0.02356 0.02837 0.08315 100 2S 0.12387 0.02957 0.02036 0.03246 0.08765 101 12 H 1S 0.01694 -0.13439 0.01672 -0.05255 0.04044 102 2S 0.01626 -0.13900 0.01507 -0.03884 0.03359 103 13 C 1S -0.00129 0.00000 0.00192 0.03047 0.00000 104 2S 0.00269 0.00000 -0.00280 -0.07517 0.00000 105 2PX -0.12025 0.00000 0.12938 -0.06179 0.00000 106 2PY 0.00000 0.01989 0.00000 0.00000 -0.17261 107 2PZ -0.07519 0.00000 -0.03088 0.07701 0.00000 108 3S 0.00129 0.00000 0.01045 -0.08404 0.00000 109 3PX -0.05270 0.00000 0.04851 -0.03510 0.00000 110 3PY 0.00000 0.02158 0.00000 0.00000 -0.00578 111 3PZ -0.01797 0.00000 -0.00512 0.02983 0.00000 112 4XX 0.01082 0.00000 -0.01345 -0.00546 0.00000 113 4YY -0.00269 0.00000 0.01780 0.00919 0.00000 114 4ZZ -0.00829 0.00000 -0.00582 -0.00033 0.00000 115 4XY 0.00000 0.00104 0.00000 0.00000 -0.02204 116 4XZ 0.00189 0.00000 -0.00062 0.00546 0.00000 117 4YZ 0.00000 0.00306 0.00000 0.00000 0.00835 118 14 C 1S -0.01766 -0.00739 -0.00527 -0.00793 -0.02963 119 2S 0.03806 0.00981 0.00931 0.01707 0.06292 120 2PX 0.07246 -0.01006 0.09493 0.01582 -0.07552 121 2PY 0.02196 0.02565 -0.01983 0.23416 0.00787 122 2PZ 0.17627 0.01167 -0.08712 -0.02021 0.04083 123 3S 0.06379 0.07010 0.01697 0.04376 0.12014 124 3PX 0.04754 0.00275 0.03481 0.01042 0.02218 125 3PY 0.00122 0.03890 -0.00941 0.09427 0.04008 126 3PZ 0.07410 0.00487 -0.03604 -0.01500 0.01504 127 4XX 0.00182 0.00809 -0.01365 -0.00705 0.00277 128 4YY 0.00275 -0.00640 0.00154 0.00967 -0.00732 129 4ZZ -0.01013 -0.00178 0.01162 -0.00434 0.00213 130 4XY -0.00003 0.00379 -0.00201 0.00663 -0.00516 131 4XZ -0.00031 0.00138 0.00569 0.00342 -0.00839 132 4YZ -0.00200 0.00178 0.00013 -0.00202 0.00085 133 15 C 1S -0.01766 0.00739 -0.00527 -0.00793 0.02963 134 2S 0.03806 -0.00981 0.00931 0.01707 -0.06292 135 2PX 0.07246 0.01006 0.09493 0.01582 0.07552 136 2PY -0.02196 0.02565 0.01983 -0.23416 0.00787 137 2PZ 0.17627 -0.01167 -0.08712 -0.02021 -0.04083 138 3S 0.06379 -0.07010 0.01697 0.04376 -0.12014 139 3PX 0.04754 -0.00275 0.03481 0.01042 -0.02218 140 3PY -0.00122 0.03890 0.00941 -0.09427 0.04008 141 3PZ 0.07410 -0.00487 -0.03604 -0.01500 -0.01504 142 4XX 0.00182 -0.00809 -0.01365 -0.00705 -0.00277 143 4YY 0.00275 0.00640 0.00154 0.00967 0.00732 144 4ZZ -0.01013 0.00178 0.01162 -0.00434 -0.00213 145 4XY 0.00003 0.00379 0.00200 -0.00663 -0.00516 146 4XZ -0.00031 -0.00138 0.00569 0.00342 0.00839 147 4YZ 0.00200 0.00178 -0.00013 0.00202 0.00085 148 16 H 1S -0.06106 0.00000 -0.02503 0.01308 0.00000 149 2S -0.06766 0.00000 -0.03703 0.03013 0.00000 150 17 H 1S -0.09117 -0.00854 0.07024 -0.03952 0.00774 151 2S -0.08733 -0.01180 0.06425 -0.04274 -0.00686 152 18 H 1S -0.09117 0.00854 0.07024 -0.03952 -0.00774 153 2S -0.08733 0.01180 0.06425 -0.04274 0.00686 154 19 H 1S 0.08910 0.00000 -0.08662 -0.01266 0.00000 155 2S 0.07466 0.00000 -0.07724 -0.00128 0.00000 156 20 H 1S -0.01495 0.09821 -0.05968 0.07605 0.06770 157 2S -0.01329 0.08921 -0.04894 0.08230 0.07204 158 21 H 1S -0.01495 -0.09821 -0.05968 0.07605 -0.06770 159 2S -0.01329 -0.08921 -0.04894 0.08230 -0.07204 160 22 O 1S 0.00138 -0.00416 -0.00727 -0.02959 0.03475 161 2S -0.00585 0.01117 0.01658 0.05703 -0.06983 162 2PX 0.04271 0.00963 -0.12415 -0.08501 0.13664 163 2PY -0.01444 0.02988 -0.01066 -0.16098 0.35790 164 2PZ 0.02630 -0.06346 0.11088 0.02845 0.07886 165 3S 0.00476 0.01743 0.02822 0.14752 -0.13338 166 3PX 0.02690 -0.00062 -0.07228 -0.05603 0.09825 167 3PY -0.00325 0.02030 -0.01675 -0.10749 0.24264 168 3PZ 0.01511 -0.04169 0.07024 0.02258 0.05436 169 4XX 0.00570 -0.00063 -0.00311 -0.00360 0.00277 170 4YY -0.00149 0.00158 -0.00035 -0.01249 0.01629 171 4ZZ -0.00609 -0.00074 0.00231 -0.00014 -0.00153 172 4XY 0.00101 0.00139 -0.00543 -0.00059 0.01121 173 4XZ 0.00198 -0.00128 0.00141 -0.00030 0.00015 174 4YZ -0.00019 -0.00202 0.00510 -0.00159 0.00352 175 23 O 1S 0.00138 0.00416 -0.00727 -0.02959 -0.03475 176 2S -0.00585 -0.01117 0.01658 0.05703 0.06983 177 2PX 0.04271 -0.00963 -0.12415 -0.08501 -0.13664 178 2PY 0.01444 0.02988 0.01066 0.16098 0.35790 179 2PZ 0.02630 0.06346 0.11088 0.02845 -0.07886 180 3S 0.00476 -0.01743 0.02822 0.14752 0.13338 181 3PX 0.02690 0.00062 -0.07228 -0.05603 -0.09825 182 3PY 0.00325 0.02030 0.01675 0.10749 0.24264 183 3PZ 0.01511 0.04169 0.07024 0.02258 -0.05436 184 4XX 0.00570 0.00063 -0.00311 -0.00360 -0.00277 185 4YY -0.00149 -0.00158 -0.00035 -0.01249 -0.01629 186 4ZZ -0.00609 0.00074 0.00231 -0.00014 0.00153 187 4XY -0.00101 0.00139 0.00543 0.00059 0.01121 188 4XZ 0.00198 0.00128 0.00141 -0.00030 -0.00015 189 4YZ 0.00019 -0.00202 -0.00510 0.00159 0.00352 36 37 38 39 40 O O O O O Eigenvalues -- -0.32366 -0.30709 -0.29991 -0.26214 -0.26132 1 1 C 1S 0.00004 -0.01299 -0.00204 0.00605 -0.00590 2 2S -0.00065 0.03839 0.00574 -0.01453 0.01272 3 2PX 0.04833 -0.18848 0.02019 0.03986 0.10073 4 2PY 0.00074 -0.02101 0.12044 0.01142 -0.00691 5 2PZ 0.01056 0.06457 -0.00415 -0.06793 0.27465 6 3S 0.00777 -0.02536 0.00082 -0.03945 0.04561 7 3PX 0.02016 -0.04770 0.01492 0.02989 0.06816 8 3PY 0.01556 -0.05743 0.04033 0.02282 -0.01162 9 3PZ 0.00896 0.00224 -0.00518 -0.04672 0.19558 10 4XX -0.00169 -0.00003 -0.00650 0.00409 -0.00082 11 4YY 0.00012 -0.00118 0.00590 -0.00026 0.00102 12 4ZZ 0.00263 -0.00258 -0.00209 -0.00277 -0.00053 13 4XY -0.00442 0.01605 0.00411 -0.00385 0.00612 14 4XZ -0.00324 0.00257 0.00394 0.00187 0.00033 15 4YZ -0.00052 -0.00586 -0.00214 0.00555 0.01076 16 2 C 1S -0.00004 0.01299 -0.00204 -0.00605 -0.00590 17 2S 0.00065 -0.03839 0.00574 0.01453 0.01272 18 2PX -0.04833 0.18848 0.02019 -0.03986 0.10073 19 2PY 0.00074 -0.02101 -0.12044 0.01142 0.00690 20 2PZ -0.01056 -0.06457 -0.00415 0.06794 0.27465 21 3S -0.00777 0.02536 0.00082 0.03945 0.04561 22 3PX -0.02016 0.04770 0.01492 -0.02989 0.06816 23 3PY 0.01556 -0.05743 -0.04033 0.02282 0.01162 24 3PZ -0.00896 -0.00224 -0.00518 0.04673 0.19558 25 4XX 0.00169 0.00003 -0.00650 -0.00409 -0.00082 26 4YY -0.00012 0.00118 0.00590 0.00026 0.00102 27 4ZZ -0.00263 0.00258 -0.00209 0.00277 -0.00053 28 4XY -0.00442 0.01605 -0.00411 -0.00385 -0.00612 29 4XZ 0.00324 -0.00257 0.00394 -0.00187 0.00033 30 4YZ -0.00052 -0.00586 0.00214 0.00555 -0.01076 31 3 C 1S 0.01130 0.00299 0.00454 0.01539 0.01327 32 2S -0.02744 0.00193 -0.01717 -0.02674 -0.02097 33 2PX -0.01612 -0.15840 0.03349 0.17169 0.04613 34 2PY 0.01959 -0.01685 0.18661 0.02203 0.02350 35 2PZ -0.18647 0.18855 -0.00926 0.10167 -0.03220 36 3S -0.03636 -0.06624 -0.00735 -0.12681 -0.09942 37 3PX -0.01536 -0.06467 0.01353 0.07835 0.01899 38 3PY -0.00276 0.02439 0.06748 0.04450 0.05000 39 3PZ -0.07639 0.09541 0.00919 0.06667 -0.00241 40 4XX 0.00440 -0.00326 -0.00760 0.00028 0.01084 41 4YY -0.00013 -0.00171 0.01938 0.00027 0.00043 42 4ZZ -0.00374 0.00560 -0.00956 0.00107 -0.00825 43 4XY -0.00026 0.00436 0.00282 -0.00534 -0.00323 44 4XZ 0.00530 0.00962 -0.00144 -0.00475 0.00432 45 4YZ 0.00509 -0.00568 -0.00083 -0.00242 -0.00178 46 4 C 1S 0.00713 -0.00563 -0.00360 0.00158 0.01126 47 2S -0.01724 0.01572 0.01274 -0.00519 -0.02913 48 2PX 0.15940 0.15946 -0.00461 -0.03203 -0.04092 49 2PY -0.00859 0.00785 -0.20974 0.00279 -0.03883 50 2PZ 0.18439 -0.16289 0.03188 -0.06387 0.06851 51 3S -0.04396 0.02809 -0.00671 0.00027 -0.04803 52 3PX 0.07524 0.07388 -0.00080 -0.00292 -0.01298 53 3PY -0.00840 0.00251 -0.10841 -0.01628 -0.04058 54 3PZ 0.08089 -0.09709 0.02649 -0.07789 0.01173 55 4XX 0.00558 -0.00717 -0.00472 -0.00082 0.00336 56 4YY 0.00007 0.00000 0.01056 0.00105 -0.00133 57 4ZZ -0.00352 0.00538 -0.00735 -0.00050 -0.00224 58 4XY 0.01039 0.01011 0.00095 -0.00189 -0.00136 59 4XZ 0.01024 0.01051 -0.00058 -0.00672 -0.00508 60 4YZ 0.01092 -0.00961 -0.00451 -0.00411 -0.00068 61 5 C 1S -0.00713 0.00563 -0.00360 -0.00158 0.01126 62 2S 0.01724 -0.01572 0.01274 0.00519 -0.02913 63 2PX -0.15940 -0.15946 -0.00461 0.03203 -0.04092 64 2PY -0.00860 0.00785 0.20974 0.00279 0.03883 65 2PZ -0.18439 0.16289 0.03188 0.06387 0.06851 66 3S 0.04396 -0.02809 -0.00671 -0.00027 -0.04803 67 3PX -0.07524 -0.07388 -0.00080 0.00292 -0.01298 68 3PY -0.00840 0.00251 0.10841 -0.01628 0.04059 69 3PZ -0.08089 0.09709 0.02649 0.07789 0.01172 70 4XX -0.00558 0.00717 -0.00472 0.00082 0.00336 71 4YY -0.00007 0.00000 0.01056 -0.00105 -0.00133 72 4ZZ 0.00352 -0.00538 -0.00735 0.00050 -0.00224 73 4XY 0.01039 0.01011 -0.00095 -0.00189 0.00136 74 4XZ -0.01024 -0.01051 -0.00058 0.00672 -0.00508 75 4YZ 0.01092 -0.00961 0.00451 -0.00411 0.00068 76 6 C 1S -0.01130 -0.00299 0.00454 -0.01539 0.01327 77 2S 0.02744 -0.00193 -0.01717 0.02674 -0.02097 78 2PX 0.01613 0.15840 0.03349 -0.17169 0.04614 79 2PY 0.01959 -0.01685 -0.18661 0.02203 -0.02350 80 2PZ 0.18648 -0.18855 -0.00926 -0.10167 -0.03220 81 3S 0.03636 0.06624 -0.00735 0.12681 -0.09943 82 3PX 0.01536 0.06467 0.01353 -0.07835 0.01900 83 3PY -0.00276 0.02439 -0.06748 0.04450 -0.05000 84 3PZ 0.07639 -0.09541 0.00919 -0.06667 -0.00240 85 4XX -0.00440 0.00326 -0.00760 -0.00028 0.01084 86 4YY 0.00013 0.00171 0.01938 -0.00027 0.00043 87 4ZZ 0.00374 -0.00560 -0.00956 -0.00107 -0.00825 88 4XY -0.00026 0.00436 -0.00282 -0.00534 0.00323 89 4XZ -0.00530 -0.00962 -0.00144 0.00475 0.00432 90 4YZ 0.00509 -0.00568 0.00083 -0.00242 0.00178 91 7 H 1S 0.02642 -0.11122 -0.04352 0.03754 -0.01268 92 2S 0.03075 -0.14674 -0.05382 0.04685 -0.01661 93 8 H 1S -0.02642 0.11122 -0.04352 -0.03754 -0.01268 94 2S -0.03075 0.14674 -0.05383 -0.04685 -0.01661 95 9 H 1S 0.00338 -0.02018 0.14868 0.00169 0.00472 96 2S 0.01863 -0.02415 0.17472 0.00996 0.00080 97 10 H 1S 0.15486 0.04201 -0.04321 -0.05337 -0.02057 98 2S 0.16238 0.04796 -0.04677 -0.05354 -0.00028 99 11 H 1S -0.15486 -0.04201 -0.04321 0.05337 -0.02057 100 2S -0.16238 -0.04796 -0.04677 0.05354 -0.00029 101 12 H 1S -0.00338 0.02018 0.14868 -0.00169 0.00472 102 2S -0.01863 0.02415 0.17472 -0.00996 0.00080 103 13 C 1S 0.00000 0.00000 0.02367 0.00000 -0.00011 104 2S 0.00000 0.00000 -0.06169 0.00000 0.00398 105 2PX 0.00000 0.00000 -0.04392 0.00000 -0.06760 106 2PY -0.07003 0.00848 0.00000 0.01290 0.00000 107 2PZ 0.00000 0.00000 0.08485 0.00000 -0.13749 108 3S 0.00000 0.00000 -0.07204 0.00000 -0.00485 109 3PX 0.00000 0.00000 -0.02526 0.00000 -0.00826 110 3PY 0.00148 0.02794 0.00000 0.03934 0.00000 111 3PZ 0.00000 0.00000 0.03379 0.00000 -0.00779 112 4XX 0.00000 0.00000 -0.00515 0.00000 0.01689 113 4YY 0.00000 0.00000 0.00613 0.00000 0.00862 114 4ZZ 0.00000 0.00000 0.00211 0.00000 -0.02631 115 4XY -0.00168 -0.00417 0.00000 0.01250 0.00000 116 4XZ 0.00000 0.00000 0.00278 0.00000 0.00469 117 4YZ 0.01518 0.00406 0.00000 0.02150 0.00000 118 14 C 1S -0.00365 0.01134 -0.00719 -0.00612 -0.01767 119 2S -0.00008 -0.02112 0.01671 0.02004 0.03875 120 2PX -0.09606 -0.06618 -0.02060 0.08611 0.02064 121 2PY 0.02847 0.03164 0.26855 0.00739 -0.01613 122 2PZ -0.09326 0.01540 -0.00270 0.15168 -0.01716 123 3S 0.05556 -0.07306 0.04040 0.00535 0.08394 124 3PX -0.06250 -0.01666 -0.01895 0.00187 0.02994 125 3PY 0.05771 0.02493 0.11290 0.00079 -0.01881 126 3PZ -0.02600 -0.02633 -0.01235 0.04686 0.01739 127 4XX 0.00269 0.01192 -0.00843 0.01529 -0.01328 128 4YY -0.00437 -0.00189 0.01607 -0.00201 0.00278 129 4ZZ 0.00409 -0.00798 -0.00954 -0.01448 0.00968 130 4XY 0.00148 0.00146 -0.00060 -0.00619 -0.00200 131 4XZ 0.00242 -0.00659 0.00087 0.01075 -0.00605 132 4YZ 0.00806 -0.00014 -0.00421 -0.00700 -0.00025 133 15 C 1S 0.00365 -0.01134 -0.00719 0.00612 -0.01767 134 2S 0.00008 0.02112 0.01671 -0.02004 0.03875 135 2PX 0.09606 0.06618 -0.02060 -0.08611 0.02064 136 2PY 0.02847 0.03164 -0.26855 0.00739 0.01613 137 2PZ 0.09326 -0.01540 -0.00270 -0.15168 -0.01716 138 3S -0.05556 0.07306 0.04040 -0.00535 0.08394 139 3PX 0.06250 0.01666 -0.01895 -0.00187 0.02994 140 3PY 0.05771 0.02493 -0.11290 0.00079 0.01881 141 3PZ 0.02600 0.02633 -0.01235 -0.04686 0.01740 142 4XX -0.00269 -0.01192 -0.00843 -0.01529 -0.01328 143 4YY 0.00437 0.00189 0.01607 0.00201 0.00278 144 4ZZ -0.00409 0.00798 -0.00954 0.01448 0.00968 145 4XY 0.00148 0.00146 0.00060 -0.00619 0.00200 146 4XZ -0.00242 0.00659 0.00087 -0.01075 -0.00605 147 4YZ 0.00806 -0.00014 0.00421 -0.00700 0.00025 148 16 H 1S 0.00000 0.00000 0.02559 0.00000 -0.13700 149 2S 0.00000 0.00000 0.04265 0.00000 -0.19009 150 17 H 1S 0.05877 -0.03927 -0.06876 -0.11877 0.04786 151 2S 0.06621 -0.04628 -0.08015 -0.14073 0.04043 152 18 H 1S -0.05877 0.03927 -0.06876 0.11877 0.04786 153 2S -0.06621 0.04628 -0.08015 0.14073 0.04042 154 19 H 1S 0.00000 0.00000 -0.01917 0.00000 0.09551 155 2S 0.00000 0.00000 -0.00802 0.00000 0.12474 156 20 H 1S -0.04687 -0.14682 -0.03888 0.01328 0.02826 157 2S -0.02131 -0.14896 -0.03320 0.07075 0.06242 158 21 H 1S 0.04687 0.14682 -0.03888 -0.01328 0.02826 159 2S 0.02131 0.14896 -0.03321 -0.07075 0.06242 160 22 O 1S 0.01462 -0.00027 -0.01970 -0.00497 0.00538 161 2S -0.02449 0.00030 0.03617 0.01254 -0.01107 162 2PX -0.06714 0.06189 -0.08254 -0.17169 0.08982 163 2PY 0.18804 0.11019 -0.12521 0.08934 -0.01475 164 2PZ -0.15832 -0.07126 0.00772 -0.30802 0.24558 165 3S -0.08195 0.02796 0.10098 0.02440 -0.02373 166 3PX -0.05692 0.04659 -0.05981 -0.14071 0.06369 167 3PY 0.12223 0.08108 -0.08715 0.06980 -0.01051 168 3PZ -0.10726 -0.04591 0.00915 -0.22729 0.18439 169 4XX -0.00264 -0.00223 -0.00404 -0.00067 0.00685 170 4YY 0.01059 0.00412 -0.00780 0.00551 -0.00085 171 4ZZ 0.00294 -0.00243 -0.00105 -0.00542 -0.00225 172 4XY 0.00023 0.00468 0.00161 -0.00504 0.00153 173 4XZ -0.00353 -0.00013 -0.00052 -0.00188 0.00372 174 4YZ -0.00563 -0.00247 -0.00300 -0.01062 0.00817 175 23 O 1S -0.01462 0.00027 -0.01970 0.00497 0.00538 176 2S 0.02449 -0.00030 0.03617 -0.01254 -0.01107 177 2PX 0.06714 -0.06189 -0.08254 0.17169 0.08981 178 2PY 0.18804 0.11019 0.12521 0.08934 0.01475 179 2PZ 0.15832 0.07126 0.00772 0.30802 0.24557 180 3S 0.08195 -0.02796 0.10098 -0.02440 -0.02373 181 3PX 0.05692 -0.04659 -0.05981 0.14071 0.06369 182 3PY 0.12223 0.08108 0.08715 0.06981 0.01050 183 3PZ 0.10726 0.04591 0.00915 0.22729 0.18439 184 4XX 0.00264 0.00223 -0.00404 0.00067 0.00685 185 4YY -0.01059 -0.00412 -0.00780 -0.00551 -0.00085 186 4ZZ -0.00294 0.00243 -0.00105 0.00542 -0.00225 187 4XY 0.00023 0.00468 -0.00161 -0.00504 -0.00153 188 4XZ 0.00353 0.00013 -0.00052 0.00188 0.00372 189 4YZ -0.00563 -0.00247 0.00300 -0.01062 -0.00817 41 42 43 44 45 O V V V V Eigenvalues -- -0.23776 0.01203 0.08131 0.10156 0.10908 1 1 C 1S -0.00439 -0.00113 -0.01246 0.02539 0.04718 2 2S 0.00594 0.00590 0.04218 -0.05748 -0.06540 3 2PX -0.13757 0.17624 0.06433 0.02111 -0.10043 4 2PY -0.00810 -0.00400 -0.02996 0.02880 0.10726 5 2PZ -0.21059 0.35673 -0.01256 -0.02492 0.07921 6 3S 0.06067 -0.01563 0.12293 -0.23588 -0.78864 7 3PX -0.11388 0.26339 0.13595 -0.00669 -0.23900 8 3PY -0.01581 -0.00619 -0.01948 0.11867 0.29013 9 3PZ -0.15339 0.48913 -0.04293 -0.01257 0.14017 10 4XX -0.00328 0.00060 0.00353 0.00509 0.00975 11 4YY 0.00057 0.00051 0.00242 -0.00512 -0.00098 12 4ZZ 0.00260 -0.00103 -0.00118 0.00439 -0.00145 13 4XY -0.00485 -0.01004 0.00789 -0.00053 -0.01341 14 4XZ -0.00164 0.00052 0.00038 -0.00135 -0.00376 15 4YZ -0.01073 -0.02045 -0.00394 -0.00029 0.00742 16 2 C 1S -0.00439 0.00113 -0.01246 0.02539 0.04718 17 2S 0.00594 -0.00590 0.04218 -0.05748 -0.06540 18 2PX -0.13757 -0.17624 0.06433 0.02111 -0.10043 19 2PY 0.00810 -0.00400 0.02996 -0.02880 -0.10726 20 2PZ -0.21059 -0.35673 -0.01256 -0.02493 0.07921 21 3S 0.06067 0.01563 0.12293 -0.23588 -0.78864 22 3PX -0.11388 -0.26339 0.13595 -0.00669 -0.23900 23 3PY 0.01581 -0.00618 0.01948 -0.11867 -0.29013 24 3PZ -0.15339 -0.48913 -0.04293 -0.01257 0.14017 25 4XX -0.00328 -0.00060 0.00353 0.00509 0.00975 26 4YY 0.00056 -0.00051 0.00242 -0.00512 -0.00098 27 4ZZ 0.00260 0.00103 -0.00118 0.00439 -0.00145 28 4XY 0.00485 -0.01004 -0.00789 0.00053 0.01341 29 4XZ -0.00164 -0.00052 0.00038 -0.00135 -0.00376 30 4YZ 0.01073 -0.02045 0.00394 0.00029 -0.00742 31 3 C 1S 0.01321 -0.00029 -0.03488 -0.00250 0.01705 32 2S -0.01887 0.00383 0.05890 0.00164 -0.02779 33 2PX 0.09118 -0.00233 0.01834 0.02666 -0.00621 34 2PY 0.02481 0.00013 0.08584 0.00042 -0.11049 35 2PZ 0.07925 0.01523 -0.00391 -0.01281 0.01617 36 3S -0.12391 -0.04190 0.45165 0.03431 -0.27992 37 3PX 0.03386 -0.04675 0.03310 0.02692 0.06005 38 3PY 0.06318 0.02115 0.22826 0.04548 -0.35760 39 3PZ 0.06417 -0.08293 -0.01592 0.03986 -0.01124 40 4XX -0.00651 -0.01977 -0.00091 -0.00862 -0.01023 41 4YY 0.00087 0.00058 -0.01173 0.00123 0.01467 42 4ZZ 0.00847 0.01897 0.00700 0.00610 -0.00216 43 4XY -0.00173 0.00117 -0.00195 -0.00601 -0.00488 44 4XZ -0.00879 -0.01409 0.00296 0.01164 0.00212 45 4YZ -0.00104 0.00089 0.00307 0.00129 0.00587 46 4 C 1S -0.01642 -0.02886 -0.05290 0.01037 -0.01643 47 2S 0.03241 0.04491 0.08257 -0.00426 0.02553 48 2PX 0.01460 0.02439 -0.00518 0.17085 -0.02252 49 2PY 0.00165 0.04450 0.05243 -0.02670 0.02295 50 2PZ -0.07800 -0.08584 0.07692 -0.06251 0.06815 51 3S 0.08337 0.30938 0.68898 -0.24984 0.31955 52 3PX 0.00088 0.01511 0.03210 0.41548 -0.04526 53 3PY 0.00927 0.07704 0.17023 -0.08833 0.17996 54 3PZ -0.06249 -0.09052 0.20237 -0.08735 0.18905 55 4XX -0.00358 -0.00598 -0.00980 0.00291 -0.00835 56 4YY 0.00215 -0.00024 0.00276 0.00172 0.00362 57 4ZZ -0.00100 -0.00011 -0.00306 -0.00293 0.00483 58 4XY 0.00052 0.00127 -0.00277 -0.00873 -0.00408 59 4XZ 0.00029 0.00524 -0.00635 -0.01244 -0.00486 60 4YZ -0.00061 -0.00409 -0.00815 0.00005 0.00474 61 5 C 1S -0.01642 0.02886 -0.05290 0.01037 -0.01643 62 2S 0.03241 -0.04491 0.08257 -0.00426 0.02553 63 2PX 0.01460 -0.02439 -0.00518 0.17085 -0.02252 64 2PY -0.00165 0.04450 -0.05243 0.02670 -0.02295 65 2PZ -0.07800 0.08584 0.07692 -0.06251 0.06815 66 3S 0.08337 -0.30938 0.68898 -0.24983 0.31955 67 3PX 0.00088 -0.01511 0.03210 0.41547 -0.04525 68 3PY -0.00927 0.07704 -0.17023 0.08833 -0.17996 69 3PZ -0.06249 0.09052 0.20237 -0.08736 0.18905 70 4XX -0.00358 0.00598 -0.00980 0.00291 -0.00835 71 4YY 0.00215 0.00024 0.00276 0.00172 0.00362 72 4ZZ -0.00100 0.00011 -0.00306 -0.00293 0.00483 73 4XY -0.00052 0.00127 0.00277 0.00873 0.00408 74 4XZ 0.00029 -0.00524 -0.00635 -0.01244 -0.00485 75 4YZ 0.00061 -0.00409 0.00815 -0.00005 -0.00474 76 6 C 1S 0.01321 0.00029 -0.03488 -0.00250 0.01705 77 2S -0.01887 -0.00383 0.05890 0.00164 -0.02779 78 2PX 0.09118 0.00233 0.01834 0.02666 -0.00621 79 2PY -0.02481 0.00013 -0.08584 -0.00042 0.11049 80 2PZ 0.07925 -0.01523 -0.00391 -0.01281 0.01617 81 3S -0.12391 0.04190 0.45165 0.03431 -0.27992 82 3PX 0.03386 0.04675 0.03310 0.02692 0.06005 83 3PY -0.06318 0.02115 -0.22826 -0.04548 0.35760 84 3PZ 0.06417 0.08293 -0.01592 0.03986 -0.01123 85 4XX -0.00651 0.01977 -0.00091 -0.00862 -0.01023 86 4YY 0.00087 -0.00058 -0.01173 0.00123 0.01467 87 4ZZ 0.00847 -0.01897 0.00700 0.00610 -0.00216 88 4XY 0.00173 0.00117 0.00195 0.00601 0.00488 89 4XZ -0.00879 0.01409 0.00296 0.01164 0.00212 90 4YZ 0.00104 0.00089 -0.00307 -0.00129 -0.00586 91 7 H 1S -0.01110 -0.00021 -0.01236 0.01971 0.06887 92 2S -0.01438 -0.01060 -0.30508 0.20482 0.97103 93 8 H 1S -0.01110 0.00021 -0.01236 0.01971 0.06887 94 2S -0.01438 0.01060 -0.30508 0.20482 0.97103 95 9 H 1S 0.00624 0.00247 -0.03958 0.00689 0.05096 96 2S 0.00267 -0.00133 -0.57827 -0.02988 0.62087 97 10 H 1S -0.01020 0.00602 -0.04287 -0.04483 -0.02311 98 2S -0.03197 -0.09630 -0.58020 -0.35008 -0.25488 99 11 H 1S -0.01020 -0.00602 -0.04287 -0.04483 -0.02311 100 2S -0.03197 0.09630 -0.58020 -0.35008 -0.25488 101 12 H 1S 0.00624 -0.00247 -0.03958 0.00689 0.05096 102 2S 0.00267 0.00133 -0.57827 -0.02988 0.62087 103 13 C 1S 0.00271 0.00000 -0.03579 0.04828 -0.04223 104 2S -0.00788 0.00000 0.07479 -0.05832 0.08806 105 2PX -0.09417 0.00000 -0.05625 0.00690 -0.04014 106 2PY 0.00000 -0.06191 0.00000 0.00000 0.00000 107 2PZ -0.08689 0.00000 0.11730 -0.17679 0.10451 108 3S -0.00754 0.00000 0.45087 -0.76825 0.58043 109 3PX -0.01654 0.00000 -0.20827 -0.00356 -0.17840 110 3PY 0.00000 -0.10619 0.00000 0.00000 0.00000 111 3PZ 0.03079 0.00000 0.30886 -0.37790 0.27442 112 4XX 0.02138 0.00000 -0.01012 0.00419 -0.00154 113 4YY 0.00377 0.00000 -0.00050 -0.00167 -0.00457 114 4ZZ -0.02574 0.00000 -0.00207 0.00626 -0.00123 115 4XY 0.00000 0.00502 0.00000 0.00000 0.00000 116 4XZ 0.00385 0.00000 -0.00717 0.00073 -0.00644 117 4YZ 0.00000 0.00041 0.00000 0.00000 0.00000 118 14 C 1S 0.01163 -0.03305 -0.03212 -0.01460 0.00787 119 2S -0.02871 0.06082 0.06466 0.01446 -0.01552 120 2PX -0.09482 0.04071 0.01859 0.09734 0.03051 121 2PY 0.04415 -0.06531 -0.03147 -0.02507 0.00147 122 2PZ -0.07111 0.05306 -0.10081 -0.13296 -0.06493 123 3S -0.05055 0.29583 0.37741 0.30110 -0.01925 124 3PX 0.01444 -0.00427 0.07193 0.20738 0.05075 125 3PY 0.04376 -0.10248 -0.06917 -0.08480 -0.04380 126 3PZ -0.01749 0.01947 -0.27095 -0.31837 -0.10726 127 4XX -0.00823 -0.00707 0.00027 0.00906 0.00798 128 4YY -0.00058 0.00153 0.00183 -0.00231 -0.00178 129 4ZZ 0.01010 -0.00117 -0.01009 -0.01169 -0.00596 130 4XY 0.00011 -0.00225 -0.00453 0.00432 0.01137 131 4XZ -0.01271 0.00610 -0.00145 -0.00889 -0.00197 132 4YZ -0.00342 -0.00173 -0.00913 -0.01098 -0.00278 133 15 C 1S 0.01163 0.03305 -0.03212 -0.01460 0.00787 134 2S -0.02871 -0.06082 0.06466 0.01447 -0.01552 135 2PX -0.09482 -0.04071 0.01859 0.09734 0.03051 136 2PY -0.04415 -0.06531 0.03147 0.02507 -0.00147 137 2PZ -0.07111 -0.05306 -0.10081 -0.13296 -0.06493 138 3S -0.05055 -0.29583 0.37741 0.30110 -0.01924 139 3PX 0.01444 0.00427 0.07193 0.20738 0.05075 140 3PY -0.04376 -0.10248 0.06917 0.08480 0.04380 141 3PZ -0.01748 -0.01947 -0.27095 -0.31837 -0.10726 142 4XX -0.00823 0.00707 0.00027 0.00906 0.00798 143 4YY -0.00058 -0.00153 0.00183 -0.00231 -0.00178 144 4ZZ 0.01010 0.00117 -0.01009 -0.01169 -0.00596 145 4XY -0.00011 -0.00225 0.00453 -0.00432 -0.01137 146 4XZ -0.01271 -0.00610 -0.00145 -0.00889 -0.00197 147 4YZ 0.00342 -0.00173 0.00913 0.01098 0.00278 148 16 H 1S -0.12305 0.00000 -0.01181 0.03165 -0.01420 149 2S -0.20019 0.00000 -0.48970 0.80463 -0.55019 150 17 H 1S 0.03952 -0.00785 -0.04060 -0.04661 -0.01038 151 2S 0.08230 -0.14866 -0.61276 -0.59583 -0.13733 152 18 H 1S 0.03952 0.00785 -0.04060 -0.04661 -0.01038 153 2S 0.08230 0.14866 -0.61276 -0.59583 -0.13733 154 19 H 1S 0.11395 0.00000 -0.02900 0.03100 -0.00893 155 2S 0.15749 0.00000 -0.35437 0.22319 -0.35930 156 20 H 1S -0.01956 -0.03855 -0.00695 0.05803 0.00155 157 2S -0.02395 -0.14119 -0.40832 0.72211 -0.26064 158 21 H 1S -0.01956 0.03855 -0.00695 0.05803 0.00155 159 2S -0.02395 0.14119 -0.40832 0.72211 -0.26064 160 22 O 1S -0.00198 0.01754 -0.01149 -0.01821 -0.01265 161 2S -0.00287 -0.02687 0.02685 0.02052 0.03462 162 2PX 0.16073 -0.04940 0.01887 0.09471 0.07263 163 2PY -0.02386 -0.01019 0.01648 0.04933 0.02450 164 2PZ 0.24266 -0.01788 0.01448 0.00469 -0.02049 165 3S 0.04959 -0.18346 0.12807 0.24069 0.10809 166 3PX 0.12910 -0.05808 0.03996 0.12322 0.09963 167 3PY -0.01039 -0.02609 0.07945 0.08752 0.04982 168 3PZ 0.18059 -0.01452 0.00701 0.04634 -0.04273 169 4XX 0.00247 0.00910 0.00311 -0.00964 -0.00154 170 4YY -0.00448 0.00360 0.00263 -0.00340 0.00500 171 4ZZ -0.00443 0.00442 -0.00266 -0.00924 -0.00063 172 4XY 0.00549 -0.00285 -0.00085 -0.00227 -0.00095 173 4XZ 0.00253 -0.00085 -0.00973 0.00140 -0.00569 174 4YZ 0.00682 -0.00020 0.00065 -0.00469 0.00230 175 23 O 1S -0.00198 -0.01754 -0.01149 -0.01821 -0.01265 176 2S -0.00287 0.02687 0.02684 0.02052 0.03462 177 2PX 0.16073 0.04940 0.01887 0.09471 0.07263 178 2PY 0.02386 -0.01019 -0.01648 -0.04933 -0.02450 179 2PZ 0.24266 0.01788 0.01448 0.00469 -0.02049 180 3S 0.04959 0.18346 0.12807 0.24069 0.10809 181 3PX 0.12910 0.05808 0.03996 0.12323 0.09963 182 3PY 0.01039 -0.02609 -0.07945 -0.08752 -0.04982 183 3PZ 0.18059 0.01452 0.00701 0.04634 -0.04273 184 4XX 0.00247 -0.00910 0.00311 -0.00964 -0.00154 185 4YY -0.00448 -0.00360 0.00263 -0.00340 0.00500 186 4ZZ -0.00443 -0.00442 -0.00266 -0.00924 -0.00063 187 4XY -0.00549 -0.00285 0.00085 0.00227 0.00095 188 4XZ 0.00253 0.00085 -0.00973 0.00140 -0.00569 189 4YZ -0.00682 -0.00020 -0.00065 0.00469 -0.00230 46 47 48 49 50 V V V V V Eigenvalues -- 0.13075 0.13596 0.14070 0.14497 0.15470 1 1 C 1S 0.03581 -0.00557 0.00091 0.01832 0.02668 2 2S -0.07145 -0.02029 -0.04193 -0.02709 -0.01574 3 2PX 0.04387 0.02857 0.11755 -0.09346 -0.03650 4 2PY 0.05888 -0.01079 -0.00404 0.05075 0.06719 5 2PZ 0.08251 -0.02366 0.02613 -0.00269 0.02923 6 3S -0.43756 0.21252 0.14064 -0.53793 -0.59964 7 3PX -0.09092 0.04644 0.13203 -0.31510 -0.03584 8 3PY 0.10577 -0.08160 -0.04124 -0.13387 0.28611 9 3PZ 0.20107 0.03215 -0.03780 0.07013 0.03216 10 4XX 0.00498 0.00161 -0.00055 -0.00019 0.00912 11 4YY -0.00132 -0.00217 -0.00467 -0.00738 0.00082 12 4ZZ -0.00150 -0.00480 -0.00190 0.00280 -0.00352 13 4XY -0.00327 0.00123 0.00779 0.00200 0.00094 14 4XZ 0.00218 0.00964 0.00848 -0.00026 -0.00391 15 4YZ -0.00350 -0.00279 -0.00015 0.00119 -0.00115 16 2 C 1S -0.03581 -0.00557 0.00091 -0.01832 0.02668 17 2S 0.07145 -0.02029 -0.04192 0.02710 -0.01574 18 2PX -0.04387 0.02857 0.11755 0.09346 -0.03650 19 2PY 0.05888 0.01079 0.00404 0.05075 -0.06719 20 2PZ -0.08251 -0.02367 0.02613 0.00269 0.02923 21 3S 0.43756 0.21253 0.14064 0.53793 -0.59964 22 3PX 0.09092 0.04644 0.13203 0.31510 -0.03584 23 3PY 0.10577 0.08160 0.04125 -0.13387 -0.28612 24 3PZ -0.20107 0.03215 -0.03780 -0.07013 0.03216 25 4XX -0.00498 0.00161 -0.00055 0.00019 0.00912 26 4YY 0.00132 -0.00217 -0.00467 0.00738 0.00082 27 4ZZ 0.00150 -0.00480 -0.00190 -0.00280 -0.00352 28 4XY -0.00327 -0.00123 -0.00779 0.00200 -0.00094 29 4XZ -0.00218 0.00964 0.00848 0.00026 -0.00391 30 4YZ -0.00350 0.00279 0.00015 0.00119 0.00115 31 3 C 1S -0.00120 0.04030 0.03801 -0.03294 -0.07140 32 2S -0.02315 -0.04123 -0.03433 0.03677 0.07923 33 2PX 0.00656 0.02129 0.08431 -0.00327 -0.02271 34 2PY 0.07621 0.00890 0.01361 0.22503 0.03289 35 2PZ 0.02976 -0.05843 -0.01195 -0.01548 0.01259 36 3S 0.28423 -0.68933 -0.67667 0.75365 1.16755 37 3PX -0.14828 0.14508 0.26993 0.02099 -0.00076 38 3PY 0.11593 0.06897 0.08329 0.76025 0.12614 39 3PZ 0.04303 -0.02518 -0.11923 -0.04200 0.04530 40 4XX 0.00871 -0.00453 -0.00435 -0.00343 -0.00918 41 4YY -0.00752 0.00161 0.00264 -0.00297 0.00056 42 4ZZ -0.00182 0.01013 0.00954 0.00021 -0.00547 43 4XY -0.00831 0.00556 0.00980 -0.00109 -0.00038 44 4XZ -0.00438 -0.00239 0.00630 0.00195 -0.00326 45 4YZ -0.00155 0.00023 0.00301 0.00052 0.00330 46 4 C 1S 0.00891 0.00686 -0.04236 -0.03940 0.01211 47 2S -0.00604 -0.00524 0.03837 0.01517 -0.00718 48 2PX 0.03872 -0.16855 0.03325 -0.00834 -0.07260 49 2PY 0.02042 -0.03080 0.06061 0.07651 0.00540 50 2PZ -0.01154 -0.15296 0.01985 0.07416 0.06116 51 3S -0.15651 -0.22553 0.76914 0.87527 -0.20851 52 3PX 0.19461 -0.45163 0.07359 -0.03393 -0.27539 53 3PY -0.00446 -0.06451 0.23588 -0.10001 -0.10279 54 3PZ -0.00158 -0.42714 -0.04812 0.18843 0.24386 55 4XX 0.00098 0.00722 -0.00128 -0.00463 -0.00323 56 4YY 0.00376 0.00387 0.00010 0.00124 -0.00335 57 4ZZ -0.00285 -0.00831 -0.00802 -0.00760 0.00888 58 4XY 0.00111 0.00711 0.00327 -0.00045 0.00656 59 4XZ 0.00264 0.00182 -0.00447 -0.00150 0.00580 60 4YZ -0.00209 0.00777 0.00240 0.00015 -0.00753 61 5 C 1S -0.00891 0.00686 -0.04236 0.03940 0.01211 62 2S 0.00604 -0.00524 0.03837 -0.01517 -0.00718 63 2PX -0.03871 -0.16855 0.03325 0.00834 -0.07260 64 2PY 0.02042 0.03080 -0.06061 0.07652 -0.00540 65 2PZ 0.01155 -0.15296 0.01985 -0.07416 0.06116 66 3S 0.15651 -0.22553 0.76915 -0.87527 -0.20852 67 3PX -0.19460 -0.45163 0.07359 0.03394 -0.27539 68 3PY -0.00446 0.06451 -0.23588 -0.10001 0.10278 69 3PZ 0.00158 -0.42713 -0.04813 -0.18843 0.24386 70 4XX -0.00098 0.00722 -0.00128 0.00463 -0.00323 71 4YY -0.00376 0.00387 0.00010 -0.00124 -0.00335 72 4ZZ 0.00285 -0.00831 -0.00802 0.00760 0.00888 73 4XY 0.00111 -0.00711 -0.00327 -0.00045 -0.00656 74 4XZ -0.00264 0.00182 -0.00447 0.00150 0.00580 75 4YZ -0.00209 -0.00777 -0.00240 0.00015 0.00753 76 6 C 1S 0.00120 0.04030 0.03801 0.03294 -0.07140 77 2S 0.02315 -0.04123 -0.03433 -0.03677 0.07923 78 2PX -0.00656 0.02129 0.08431 0.00327 -0.02271 79 2PY 0.07621 -0.00890 -0.01361 0.22503 -0.03289 80 2PZ -0.02976 -0.05843 -0.01195 0.01549 0.01259 81 3S -0.28422 -0.68934 -0.67668 -0.75365 1.16754 82 3PX 0.14828 0.14509 0.26993 -0.02099 -0.00076 83 3PY 0.11593 -0.06897 -0.08329 0.76025 -0.12614 84 3PZ -0.04303 -0.02518 -0.11923 0.04201 0.04529 85 4XX -0.00871 -0.00453 -0.00435 0.00343 -0.00918 86 4YY 0.00752 0.00161 0.00264 0.00297 0.00056 87 4ZZ 0.00182 0.01013 0.00954 -0.00021 -0.00547 88 4XY -0.00831 -0.00556 -0.00980 -0.00109 0.00038 89 4XZ 0.00438 -0.00239 0.00630 -0.00195 -0.00326 90 4YZ -0.00155 -0.00023 -0.00301 0.00052 -0.00330 91 7 H 1S 0.02047 -0.02543 -0.03550 -0.00272 0.02661 92 2S 0.44997 -0.19608 -0.28844 0.47375 0.51443 93 8 H 1S -0.02047 -0.02543 -0.03550 0.00272 0.02661 94 2S -0.44996 -0.19608 -0.28844 -0.47375 0.51443 95 9 H 1S -0.03583 0.00967 0.01458 -0.02416 -0.00146 96 2S -0.32673 0.19769 0.17259 -1.17884 -0.58293 97 10 H 1S 0.00848 0.04430 -0.01930 -0.01276 0.02546 98 2S -0.08374 0.93341 -0.48240 -0.42790 0.24901 99 11 H 1S -0.00848 0.04430 -0.01930 0.01275 0.02546 100 2S 0.08373 0.93341 -0.48240 0.42790 0.24901 101 12 H 1S 0.03583 0.00967 0.01458 0.02416 -0.00146 102 2S 0.32672 0.19769 0.17260 1.17884 -0.58292 103 13 C 1S 0.00000 -0.02032 0.02555 0.00000 0.07669 104 2S 0.00000 0.02860 -0.03337 0.00000 -0.11937 105 2PX 0.00000 0.02905 0.13678 0.00000 0.25263 106 2PY 0.37405 0.00000 0.00000 -0.11461 0.00000 107 2PZ 0.00000 0.03120 0.07165 0.00000 0.08854 108 3S 0.00000 0.27424 -0.39950 0.00001 -1.21183 109 3PX 0.00000 0.18152 0.37766 0.00000 0.63868 110 3PY 0.93670 0.00001 0.00000 -0.39200 0.00000 111 3PZ 0.00000 0.13774 0.13250 0.00000 0.17727 112 4XX 0.00000 0.00539 0.01471 0.00000 0.00785 113 4YY 0.00000 -0.01118 -0.01210 0.00000 0.00357 114 4ZZ 0.00000 -0.00066 0.00601 0.00000 0.00319 115 4XY -0.02390 0.00000 0.00000 0.00484 0.00000 116 4XZ 0.00000 0.00238 -0.00325 0.00000 0.00025 117 4YZ 0.01541 0.00000 0.00000 -0.00558 0.00000 118 14 C 1S 0.00735 -0.01245 0.03306 0.00517 0.02135 119 2S -0.03973 -0.01273 -0.06828 0.01669 -0.03874 120 2PX 0.17908 0.10034 0.22280 -0.04468 -0.01572 121 2PY 0.17165 -0.03243 0.05770 0.04343 0.00174 122 2PZ -0.05432 -0.16964 0.08713 0.07859 -0.08720 123 3S 0.12316 0.48269 -0.38240 -0.33845 -0.23383 124 3PX 0.30312 0.36784 0.52223 -0.11025 -0.13497 125 3PY 0.33991 -0.14354 0.13927 -0.12524 0.09919 126 3PZ 0.06713 -0.33975 0.28945 0.21618 -0.18537 127 4XX 0.00884 0.00475 0.01181 0.00473 0.00601 128 4YY -0.01446 -0.00600 -0.00514 -0.00339 -0.00804 129 4ZZ 0.00612 -0.00515 -0.00373 0.00175 0.00600 130 4XY -0.00659 0.00744 0.01582 0.00405 -0.00252 131 4XZ -0.00402 -0.00813 -0.01904 0.00299 0.00337 132 4YZ 0.00248 -0.00374 0.00624 -0.00022 -0.00591 133 15 C 1S -0.00735 -0.01245 0.03306 -0.00517 0.02135 134 2S 0.03973 -0.01273 -0.06828 -0.01669 -0.03874 135 2PX -0.17909 0.10034 0.22280 0.04468 -0.01572 136 2PY 0.17165 0.03244 -0.05770 0.04343 -0.00174 137 2PZ 0.05432 -0.16964 0.08713 -0.07859 -0.08720 138 3S -0.12317 0.48269 -0.38240 0.33846 -0.23382 139 3PX -0.30313 0.36784 0.52223 0.11025 -0.13497 140 3PY 0.33990 0.14355 -0.13927 -0.12524 -0.09920 141 3PZ -0.06712 -0.33975 0.28945 -0.21618 -0.18537 142 4XX -0.00884 0.00475 0.01181 -0.00473 0.00601 143 4YY 0.01446 -0.00600 -0.00514 0.00339 -0.00804 144 4ZZ -0.00612 -0.00515 -0.00373 -0.00175 0.00600 145 4XY -0.00659 -0.00744 -0.01582 0.00405 0.00252 146 4XZ 0.00402 -0.00813 -0.01904 -0.00299 0.00337 147 4YZ 0.00248 0.00374 -0.00624 -0.00022 0.00591 148 16 H 1S 0.00000 -0.00733 0.02549 0.00000 0.01123 149 2S 0.00000 -0.32000 -0.03695 0.00000 0.17243 150 17 H 1S 0.04100 -0.03759 0.00953 -0.00605 0.00693 151 2S 0.25015 -0.71445 0.59726 0.31998 -0.09104 152 18 H 1S -0.04100 -0.03759 0.00953 0.00605 0.00693 153 2S -0.25014 -0.71446 0.59725 -0.31999 -0.09104 154 19 H 1S 0.00000 0.03404 0.05799 0.00000 0.05326 155 2S 0.00000 0.13354 0.75456 -0.00001 1.47760 156 20 H 1S -0.00507 -0.00640 0.00781 -0.00716 -0.04542 157 2S 0.17952 -0.19075 -0.23863 -0.43499 -0.39707 158 21 H 1S 0.00507 -0.00640 0.00781 0.00716 -0.04542 159 2S -0.17951 -0.19075 -0.23863 0.43500 -0.39707 160 22 O 1S -0.07275 -0.01728 -0.03579 0.02743 -0.01370 161 2S 0.10766 0.03088 0.05662 -0.04465 0.01730 162 2PX -0.02251 0.08628 0.11456 0.01761 0.00343 163 2PY 0.07945 0.00794 0.03263 -0.01631 0.01495 164 2PZ 0.07985 -0.06872 -0.12788 -0.05626 0.01798 165 3S 0.84317 0.18796 0.40118 -0.32999 0.15425 166 3PX -0.07118 0.14426 0.16503 0.03173 -0.05340 167 3PY 0.19737 0.04389 0.06107 -0.08269 0.03575 168 3PZ 0.12934 -0.09665 -0.22091 -0.09197 0.01447 169 4XX -0.03528 -0.00414 -0.01328 0.00643 -0.01095 170 4YY -0.01256 -0.00061 -0.00561 0.00440 -0.00648 171 4ZZ -0.02589 -0.00458 -0.01565 0.00979 -0.00167 172 4XY 0.00461 0.00000 0.00694 0.00236 0.00562 173 4XZ 0.01081 -0.00162 0.00483 -0.00020 0.00454 174 4YZ 0.00152 0.00116 0.00474 -0.00425 0.00155 175 23 O 1S 0.07275 -0.01727 -0.03579 -0.02743 -0.01370 176 2S -0.10766 0.03088 0.05662 0.04465 0.01730 177 2PX 0.02251 0.08628 0.11456 -0.01761 0.00343 178 2PY 0.07945 -0.00794 -0.03263 -0.01631 -0.01495 179 2PZ -0.07985 -0.06872 -0.12788 0.05626 0.01798 180 3S -0.84317 0.18794 0.40118 0.32999 0.15425 181 3PX 0.07118 0.14426 0.16503 -0.03173 -0.05341 182 3PY 0.19737 -0.04388 -0.06107 -0.08269 -0.03575 183 3PZ -0.12933 -0.09665 -0.22091 0.09197 0.01447 184 4XX 0.03528 -0.00414 -0.01328 -0.00643 -0.01095 185 4YY 0.01256 -0.00061 -0.00561 -0.00440 -0.00648 186 4ZZ 0.02589 -0.00458 -0.01565 -0.00979 -0.00167 187 4XY 0.00461 0.00000 -0.00694 0.00236 -0.00562 188 4XZ -0.01081 -0.00162 0.00483 0.00020 0.00454 189 4YZ 0.00152 -0.00116 -0.00474 -0.00425 -0.00155 51 52 53 54 55 V V V V V Eigenvalues -- 0.17190 0.17326 0.17615 0.20195 0.20532 1 1 C 1S -0.06954 -0.02201 -0.04215 -0.00424 0.04020 2 2S 0.11209 0.06176 0.07077 0.02987 -0.09629 3 2PX 0.04968 -0.06222 0.05760 0.03572 -0.06599 4 2PY -0.06491 -0.02873 -0.04982 -0.03783 0.02154 5 2PZ -0.05689 0.00266 0.06496 -0.06529 0.02799 6 3S 0.87624 0.28547 0.40468 0.08900 -0.25643 7 3PX 0.46588 -0.10845 0.31233 0.13653 -0.47261 8 3PY -0.31785 -0.17464 -0.22756 -0.11680 0.37556 9 3PZ -0.26618 0.08554 -0.04674 -0.23404 0.21493 10 4XX -0.00194 -0.00522 -0.00559 -0.00099 -0.00325 11 4YY -0.01050 0.00709 -0.00582 0.00000 0.00975 12 4ZZ -0.00211 0.00154 -0.00023 0.00596 -0.00158 13 4XY -0.00381 -0.00517 -0.00447 -0.00659 0.00551 14 4XZ 0.00399 -0.00052 0.00155 -0.00969 -0.00029 15 4YZ 0.00279 0.00739 -0.00139 -0.01309 -0.00281 16 2 C 1S 0.06954 -0.02201 0.04215 -0.00424 -0.04020 17 2S -0.11209 0.06176 -0.07077 0.02987 0.09629 18 2PX -0.04968 -0.06222 -0.05760 0.03572 0.06599 19 2PY -0.06492 0.02873 -0.04982 0.03783 0.02154 20 2PZ 0.05689 0.00266 -0.06496 -0.06529 -0.02799 21 3S -0.87624 0.28548 -0.40468 0.08900 0.25643 22 3PX -0.46588 -0.10844 -0.31233 0.13653 0.47261 23 3PY -0.31785 0.17464 -0.22756 0.11680 0.37556 24 3PZ 0.26618 0.08554 0.04674 -0.23404 -0.21492 25 4XX 0.00194 -0.00522 0.00559 -0.00099 0.00325 26 4YY 0.01050 0.00709 0.00582 0.00000 -0.00975 27 4ZZ 0.00211 0.00154 0.00023 0.00596 0.00158 28 4XY -0.00381 0.00517 -0.00447 0.00659 0.00551 29 4XZ -0.00399 -0.00052 -0.00155 -0.00969 0.00029 30 4YZ 0.00279 -0.00739 -0.00139 0.01309 -0.00281 31 3 C 1S -0.01119 0.05798 -0.01612 -0.01388 0.05306 32 2S 0.05635 -0.06590 0.03085 0.00159 -0.09865 33 2PX 0.08097 -0.05041 0.08050 0.11578 0.00784 34 2PY -0.01727 -0.02179 0.02449 -0.07638 -0.11594 35 2PZ -0.05177 -0.09675 0.00030 0.24660 -0.00205 36 3S -0.09132 -0.97276 0.17477 0.28067 -0.64909 37 3PX 0.17542 -0.18978 0.14416 0.35023 -0.03874 38 3PY 0.19683 -0.18797 0.20274 -0.45408 -0.71123 39 3PZ -0.28846 -0.33790 0.27990 0.90889 0.05767 40 4XX -0.00505 0.00790 -0.00953 0.00447 0.00100 41 4YY 0.00571 -0.00294 0.00109 0.00041 -0.00098 42 4ZZ 0.00016 0.00409 0.00580 -0.00912 0.00683 43 4XY 0.00200 -0.00784 0.00770 0.00477 -0.00274 44 4XZ 0.00644 -0.00182 0.00639 0.00619 0.00337 45 4YZ -0.01274 -0.00489 0.00974 0.00942 0.00238 46 4 C 1S -0.08950 -0.04006 0.05624 0.04718 -0.06093 47 2S 0.08257 0.02813 -0.04242 -0.04762 0.07912 48 2PX 0.04145 0.07509 0.03929 0.02429 0.03379 49 2PY -0.05799 0.05635 0.06927 -0.06361 0.01582 50 2PZ 0.06934 -0.02168 -0.04413 0.11601 0.04130 51 3S 1.68845 0.77918 -1.04287 -0.89012 0.77293 52 3PX 0.13367 0.20937 0.04384 -0.05899 0.14025 53 3PY -0.42781 0.28978 0.25356 -0.24632 0.16598 54 3PZ 0.14888 -0.22143 -0.05091 0.61041 0.21107 55 4XX -0.00127 0.00552 -0.00069 -0.00716 -0.00147 56 4YY -0.01598 0.00003 0.01412 -0.00020 -0.00929 57 4ZZ 0.00306 -0.01380 0.00002 0.01407 -0.00805 58 4XY 0.00203 -0.00503 0.00287 0.00620 0.00099 59 4XZ -0.00376 0.00472 -0.00542 -0.00659 -0.00221 60 4YZ 0.00293 0.00979 -0.00082 -0.01397 0.00366 61 5 C 1S 0.08950 -0.04006 -0.05625 0.04718 0.06093 62 2S -0.08257 0.02813 0.04242 -0.04762 -0.07912 63 2PX -0.04144 0.07509 -0.03929 0.02429 -0.03379 64 2PY -0.05799 -0.05635 0.06927 0.06361 0.01582 65 2PZ -0.06934 -0.02168 0.04413 0.11601 -0.04130 66 3S -1.68844 0.77918 1.04288 -0.89013 -0.77293 67 3PX -0.13366 0.20938 -0.04383 -0.05899 -0.14025 68 3PY -0.42782 -0.28977 0.25356 0.24631 0.16598 69 3PZ -0.14889 -0.22143 0.05091 0.61041 -0.21107 70 4XX 0.00127 0.00552 0.00069 -0.00716 0.00147 71 4YY 0.01598 0.00003 -0.01412 -0.00020 0.00929 72 4ZZ -0.00306 -0.01380 -0.00002 0.01407 0.00805 73 4XY 0.00203 0.00503 0.00287 -0.00620 0.00099 74 4XZ 0.00376 0.00472 0.00542 -0.00659 0.00221 75 4YZ 0.00293 -0.00979 -0.00082 0.01397 0.00366 76 6 C 1S 0.01119 0.05798 0.01613 -0.01388 -0.05306 77 2S -0.05635 -0.06590 -0.03085 0.00159 0.09865 78 2PX -0.08097 -0.05041 -0.08050 0.11578 -0.00784 79 2PY -0.01727 0.02179 0.02449 0.07638 -0.11594 80 2PZ 0.05176 -0.09675 -0.00030 0.24660 0.00204 81 3S 0.09131 -0.97276 -0.17478 0.28067 0.64910 82 3PX -0.17542 -0.18978 -0.14417 0.35023 0.03874 83 3PY 0.19683 0.18797 0.20274 0.45407 -0.71123 84 3PZ 0.28846 -0.33790 -0.27990 0.90890 -0.05768 85 4XX 0.00505 0.00790 0.00953 0.00447 -0.00100 86 4YY -0.00571 -0.00294 -0.00109 0.00041 0.00098 87 4ZZ -0.00016 0.00409 -0.00580 -0.00912 -0.00683 88 4XY 0.00200 0.00784 0.00770 -0.00477 -0.00274 89 4XZ -0.00644 -0.00182 -0.00639 0.00619 -0.00337 90 4YZ -0.01274 0.00489 0.00974 -0.00942 0.00238 91 7 H 1S -0.04306 0.01250 -0.03509 0.00982 0.01037 92 2S -1.09005 -0.07837 -0.63289 -0.34407 0.81299 93 8 H 1S 0.04306 0.01249 0.03509 0.00982 -0.01037 94 2S 1.09006 -0.07839 0.63288 -0.34407 -0.81299 95 9 H 1S 0.01360 -0.00715 -0.00656 0.01208 0.05379 96 2S -0.11891 0.50106 -0.27019 0.38183 1.07654 97 10 H 1S -0.01524 0.01037 -0.01782 -0.04557 -0.02976 98 2S -0.72202 -0.44683 0.19796 -0.03016 -0.67633 99 11 H 1S 0.01524 0.01037 0.01782 -0.04557 0.02976 100 2S 0.72202 -0.44684 -0.19796 -0.03016 0.67633 101 12 H 1S -0.01360 -0.00715 0.00656 0.01208 -0.05379 102 2S 0.11891 0.50106 0.27020 0.38183 -1.07654 103 13 C 1S 0.00000 -0.00122 0.00000 -0.06762 0.00000 104 2S 0.00000 -0.00712 0.00000 0.13366 0.00000 105 2PX 0.00000 0.27870 0.00000 0.20379 0.00000 106 2PY 0.13770 0.00000 -0.00393 0.00000 0.02689 107 2PZ 0.00000 0.06799 0.00000 -0.05405 0.00000 108 3S 0.00000 -0.15873 0.00000 0.75161 0.00000 109 3PX 0.00001 0.77647 0.00000 0.63205 0.00000 110 3PY 0.26593 0.00000 0.17516 0.00000 -0.04706 111 3PZ 0.00000 0.14434 0.00000 -0.17640 0.00000 112 4XX 0.00000 -0.00059 0.00000 0.00519 0.00000 113 4YY 0.00000 0.00248 0.00000 -0.00989 0.00000 114 4ZZ 0.00000 -0.00101 0.00000 0.00268 0.00000 115 4XY -0.00847 0.00000 -0.00149 0.00000 -0.00527 116 4XZ 0.00000 0.00904 0.00000 0.01675 0.00000 117 4YZ 0.00815 0.00000 0.00413 0.00000 0.00040 118 14 C 1S -0.00594 -0.03735 0.07994 -0.03351 0.05054 119 2S 0.00009 0.05548 -0.08676 0.03758 -0.08967 120 2PX 0.04516 -0.10706 -0.04066 0.07635 -0.03258 121 2PY 0.07400 -0.02986 -0.03756 -0.07114 0.00638 122 2PZ -0.00236 -0.02228 0.16874 0.00782 0.10590 123 3S 0.07283 0.56104 -1.47979 0.69627 -0.56939 124 3PX 0.13709 -0.33953 -0.22868 0.22675 -0.13791 125 3PY 0.17642 -0.27422 -0.34037 -0.34043 0.22995 126 3PZ -0.12916 -0.05024 0.63602 -0.04217 0.53056 127 4XX -0.00518 -0.00828 0.00123 -0.01025 0.00689 128 4YY -0.00771 0.01243 0.01307 0.00270 0.00878 129 4ZZ 0.00506 -0.00214 0.00385 0.00534 0.00243 130 4XY -0.00291 -0.00985 0.00108 0.02079 -0.00099 131 4XZ -0.00032 0.00549 -0.00166 0.00225 0.00202 132 4YZ -0.00144 0.00733 -0.00439 0.00932 -0.00405 133 15 C 1S 0.00594 -0.03735 -0.07994 -0.03351 -0.05054 134 2S -0.00009 0.05548 0.08677 0.03758 0.08967 135 2PX -0.04517 -0.10706 0.04066 0.07635 0.03258 136 2PY 0.07400 0.02986 -0.03756 0.07114 0.00638 137 2PZ 0.00236 -0.02228 -0.16874 0.00782 -0.10590 138 3S -0.07283 0.56102 1.47980 0.69627 0.56939 139 3PX -0.13710 -0.33953 0.22867 0.22675 0.13790 140 3PY 0.17643 0.27422 -0.34036 0.34043 0.22995 141 3PZ 0.12916 -0.05023 -0.63602 -0.04217 -0.53056 142 4XX 0.00518 -0.00828 -0.00123 -0.01025 -0.00689 143 4YY 0.00771 0.01243 -0.01307 0.00270 -0.00878 144 4ZZ -0.00506 -0.00214 -0.00385 0.00534 -0.00243 145 4XY -0.00291 0.00985 0.00108 -0.02079 -0.00099 146 4XZ 0.00032 0.00549 0.00166 0.00225 -0.00202 147 4YZ -0.00144 -0.00733 -0.00439 -0.00932 -0.00405 148 16 H 1S 0.00000 -0.01901 0.00000 0.00176 0.00000 149 2S 0.00000 -0.36049 0.00000 -0.35537 0.00000 150 17 H 1S 0.02119 -0.02113 0.02916 0.02562 0.03406 151 2S 0.03173 -0.47163 1.12397 -0.31485 0.90751 152 18 H 1S -0.02119 -0.02112 -0.02916 0.02562 -0.03406 153 2S -0.03174 -0.47161 -1.12397 -0.31486 -0.90751 154 19 H 1S 0.00000 0.01560 0.00000 0.02806 0.00000 155 2S 0.00001 1.04657 0.00001 0.28199 0.00000 156 20 H 1S 0.01286 0.01973 0.01446 -0.03349 -0.01350 157 2S -0.37196 -0.02851 0.42585 0.08657 -0.35833 158 21 H 1S -0.01286 0.01973 -0.01446 -0.03349 0.01350 159 2S 0.37196 -0.02851 -0.42585 0.08658 0.35833 160 22 O 1S -0.01839 0.04414 -0.00120 0.03551 0.00263 161 2S 0.00535 -0.06983 -0.00338 -0.03605 0.00549 162 2PX -0.04610 -0.12669 -0.01378 0.01374 0.00555 163 2PY 0.03548 -0.07462 0.03991 -0.10704 0.01546 164 2PZ 0.00386 0.01920 0.00843 -0.05832 -0.02365 165 3S 0.30303 -0.57524 0.02066 -0.50543 -0.09136 166 3PX -0.01672 -0.27240 -0.07370 -0.00290 -0.02407 167 3PY 0.05818 -0.17322 0.07180 -0.23281 -0.01897 168 3PZ 0.02521 0.04370 -0.01433 -0.10449 -0.06069 169 4XX -0.01292 0.00562 -0.00618 0.01630 -0.00183 170 4YY -0.01100 0.01019 0.00276 0.01507 0.00181 171 4ZZ -0.01281 0.01551 -0.00510 0.01573 0.00718 172 4XY 0.00239 -0.00116 -0.00425 -0.00743 -0.00075 173 4XZ 0.00696 0.00339 0.00381 0.00342 0.00582 174 4YZ -0.00366 0.00301 0.00539 0.00879 -0.00122 175 23 O 1S 0.01840 0.04414 0.00120 0.03551 -0.00263 176 2S -0.00536 -0.06983 0.00338 -0.03605 -0.00549 177 2PX 0.04610 -0.12669 0.01378 0.01374 -0.00555 178 2PY 0.03548 0.07462 0.03991 0.10704 0.01545 179 2PZ -0.00386 0.01920 -0.00843 -0.05832 0.02365 180 3S -0.30304 -0.57523 -0.02067 -0.50543 0.09136 181 3PX 0.01671 -0.27241 0.07370 -0.00290 0.02407 182 3PY 0.05818 0.17322 0.07180 0.23281 -0.01897 183 3PZ -0.02521 0.04370 0.01433 -0.10449 0.06069 184 4XX 0.01292 0.00562 0.00618 0.01630 0.00183 185 4YY 0.01100 0.01019 -0.00276 0.01507 -0.00181 186 4ZZ 0.01281 0.01551 0.00510 0.01573 -0.00718 187 4XY 0.00239 0.00116 -0.00425 0.00742 -0.00075 188 4XZ -0.00696 0.00339 -0.00381 0.00342 -0.00582 189 4YZ -0.00366 -0.00301 0.00539 -0.00879 -0.00122 56 57 58 59 60 V V V V V Eigenvalues -- 0.21061 0.22032 0.22370 0.22763 0.23995 1 1 C 1S 0.03005 -0.04426 0.00956 0.00417 -0.00423 2 2S -0.05270 0.01572 -0.05337 0.00776 0.01482 3 2PX -0.08693 -0.13947 0.07006 -0.05281 0.09249 4 2PY 0.12470 -0.07298 -0.03858 -0.03470 0.03034 5 2PZ 0.01165 0.11935 -0.01908 -0.01027 -0.07430 6 3S -0.72675 0.99886 0.04579 -0.31233 0.23528 7 3PX -0.20902 -0.63576 0.17061 -0.06042 0.47585 8 3PY 0.43486 -0.33039 0.01911 -0.17220 0.13983 9 3PZ 0.06391 0.36238 -0.01482 0.06058 -0.29352 10 4XX -0.01172 -0.00744 0.00930 -0.00198 0.00485 11 4YY 0.00372 0.00115 -0.01064 0.00451 -0.00436 12 4ZZ 0.00601 -0.00464 -0.00211 -0.00372 0.00355 13 4XY 0.00873 -0.02124 0.00843 0.00189 -0.00545 14 4XZ 0.00486 0.01330 -0.00369 0.00366 -0.00600 15 4YZ -0.00793 0.01237 0.00476 0.00163 0.00395 16 2 C 1S 0.03005 -0.04426 0.00956 -0.00417 0.00423 17 2S -0.05270 0.01572 -0.05337 -0.00777 -0.01482 18 2PX -0.08693 -0.13947 0.07006 0.05282 -0.09250 19 2PY -0.12470 0.07297 0.03859 -0.03470 0.03034 20 2PZ 0.01165 0.11935 -0.01908 0.01026 0.07430 21 3S -0.72675 0.99888 0.04576 0.31229 -0.23526 22 3PX -0.20902 -0.63575 0.17060 0.06046 -0.47587 23 3PY -0.43486 0.33038 -0.01910 -0.17221 0.13984 24 3PZ 0.06391 0.36238 -0.01481 -0.06060 0.29353 25 4XX -0.01172 -0.00744 0.00930 0.00198 -0.00485 26 4YY 0.00372 0.00115 -0.01064 -0.00452 0.00436 27 4ZZ 0.00601 -0.00464 -0.00211 0.00372 -0.00355 28 4XY -0.00873 0.02124 -0.00843 0.00189 -0.00545 29 4XZ 0.00486 0.01330 -0.00369 -0.00366 0.00600 30 4YZ 0.00793 -0.01237 -0.00476 0.00163 0.00395 31 3 C 1S 0.01395 0.03458 -0.05185 -0.00097 0.04628 32 2S -0.01094 -0.04111 0.04458 -0.00651 -0.04055 33 2PX 0.16652 -0.20528 -0.06902 0.03050 0.03157 34 2PY 0.18844 0.11462 -0.01890 -0.00196 0.00499 35 2PZ -0.03601 0.11098 -0.11483 -0.00369 -0.03113 36 3S -0.20958 -0.62439 0.94535 0.02398 -1.08686 37 3PX 0.65188 -0.88587 -0.52973 -0.20295 0.13473 38 3PY 0.79118 0.55935 -0.08785 -0.04720 -0.07627 39 3PZ -0.16862 0.43682 -0.28554 -0.06876 0.00181 40 4XX 0.00428 0.00718 -0.01331 -0.00263 0.00914 41 4YY -0.00451 -0.00336 0.00511 -0.00360 -0.01962 42 4ZZ 0.00057 0.00108 -0.00212 0.00512 0.01588 43 4XY 0.00386 -0.01028 -0.00478 -0.00718 -0.00630 44 4XZ 0.00512 -0.00723 -0.00081 0.01652 0.00126 45 4YZ -0.00251 0.01076 -0.00557 0.00184 0.00951 46 4 C 1S -0.00966 -0.01046 0.02799 0.02002 0.02523 47 2S -0.00442 0.01359 -0.03426 -0.02156 -0.02423 48 2PX 0.02190 -0.01423 0.08072 0.30129 -0.07441 49 2PY 0.01293 -0.00295 -0.03338 0.05501 0.30685 50 2PZ -0.05413 0.05536 -0.06508 -0.01106 -0.02182 51 3S 0.20271 0.10532 -0.52401 -0.36242 -0.46779 52 3PX -0.05014 0.04104 0.36675 1.24041 -0.29131 53 3PY -0.05313 -0.06351 -0.13815 0.26072 1.26379 54 3PZ -0.40413 0.05173 -0.08064 0.01961 -0.08752 55 4XX 0.01390 0.00036 0.00318 -0.00172 -0.00766 56 4YY -0.00229 0.00340 -0.00262 0.00615 0.02359 57 4ZZ -0.01419 -0.00690 0.00432 -0.00211 -0.01339 58 4XY 0.00554 -0.00487 -0.01585 0.00817 -0.00247 59 4XZ -0.00523 0.01095 -0.00341 -0.00380 -0.00457 60 4YZ -0.00087 -0.01439 0.00876 -0.00052 -0.00088 61 5 C 1S -0.00966 -0.01046 0.02799 -0.02001 -0.02523 62 2S -0.00442 0.01359 -0.03427 0.02156 0.02423 63 2PX 0.02190 -0.01424 0.08075 -0.30128 0.07441 64 2PY -0.01293 0.00295 0.03338 0.05501 0.30685 65 2PZ -0.05413 0.05536 -0.06508 0.01105 0.02182 66 3S 0.20271 0.10532 -0.52403 0.36237 0.46778 67 3PX -0.05015 0.04099 0.36686 -1.24038 0.29131 68 3PY 0.05313 0.06351 0.13814 0.26072 1.26380 69 3PZ -0.40413 0.05173 -0.08064 -0.01961 0.08753 70 4XX 0.01390 0.00036 0.00318 0.00172 0.00766 71 4YY -0.00229 0.00340 -0.00262 -0.00615 -0.02359 72 4ZZ -0.01419 -0.00690 0.00432 0.00211 0.01339 73 4XY -0.00554 0.00487 0.01585 0.00817 -0.00247 74 4XZ -0.00523 0.01095 -0.00341 0.00380 0.00457 75 4YZ 0.00087 0.01439 -0.00876 -0.00053 -0.00088 76 6 C 1S 0.01395 0.03458 -0.05185 0.00096 -0.04628 77 2S -0.01094 -0.04111 0.04457 0.00652 0.04055 78 2PX 0.16652 -0.20528 -0.06902 -0.03050 -0.03157 79 2PY -0.18844 -0.11462 0.01890 -0.00196 0.00499 80 2PZ -0.03601 0.11098 -0.11483 0.00367 0.03114 81 3S -0.20958 -0.62440 0.94536 -0.02387 1.08684 82 3PX 0.65188 -0.88586 -0.52975 0.20293 -0.13473 83 3PY -0.79118 -0.55936 0.08785 -0.04716 -0.07628 84 3PZ -0.16863 0.43682 -0.28554 0.06872 -0.00179 85 4XX 0.00428 0.00718 -0.01331 0.00263 -0.00914 86 4YY -0.00451 -0.00336 0.00511 0.00361 0.01962 87 4ZZ 0.00057 0.00108 -0.00212 -0.00512 -0.01588 88 4XY -0.00386 0.01028 0.00478 -0.00718 -0.00630 89 4XZ 0.00512 -0.00723 -0.00080 -0.01652 -0.00126 90 4YZ 0.00251 -0.01076 0.00557 0.00184 0.00951 91 7 H 1S -0.03592 0.04063 0.00772 -0.01680 0.02732 92 2S 0.76817 0.21289 -0.16049 0.05577 -0.44562 93 8 H 1S -0.03592 0.04063 0.00772 0.01680 -0.02732 94 2S 0.76817 0.21288 -0.16048 -0.05580 0.44563 95 9 H 1S -0.03788 -0.02161 0.01588 -0.01979 -0.10540 96 2S -0.86112 -0.33461 -0.20739 -0.00638 0.16480 97 10 H 1S 0.00862 0.00203 -0.01774 -0.04133 -0.04741 98 2S 0.11523 -0.08401 0.01742 -1.11116 -0.09517 99 11 H 1S 0.00862 0.00203 -0.01774 0.04133 0.04741 100 2S 0.11523 -0.08396 0.01732 1.11116 0.09517 101 12 H 1S -0.03788 -0.02161 0.01588 0.01979 0.10540 102 2S -0.86112 -0.33461 -0.20740 0.00638 -0.16481 103 13 C 1S -0.06735 -0.04097 -0.08862 0.00000 0.00000 104 2S 0.09611 0.04931 0.10845 0.00000 0.00000 105 2PX 0.04011 0.06540 0.09834 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 -0.08505 0.07976 107 2PZ -0.08567 -0.17238 0.19242 0.00001 0.00000 108 3S 0.95304 0.54309 1.49958 0.00006 -0.00001 109 3PX 0.31548 0.27781 0.48774 0.00002 0.00000 110 3PY 0.00000 0.00000 0.00001 -0.14753 -0.24773 111 3PZ -0.24183 -0.62137 0.29863 0.00002 0.00001 112 4XX 0.00788 -0.00048 0.00999 0.00000 0.00000 113 4YY -0.01137 -0.01505 -0.01347 0.00000 0.00000 114 4ZZ -0.00270 0.01590 -0.00457 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.01157 -0.00583 116 4XZ 0.01876 0.00913 0.00634 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 -0.00656 -0.00399 118 14 C 1S -0.03405 0.02805 0.06163 -0.03219 -0.02302 119 2S 0.05021 -0.04966 -0.07673 0.02776 0.02252 120 2PX 0.02706 0.07490 -0.01168 -0.10064 -0.06212 121 2PY -0.01089 0.05887 0.11710 0.04456 0.21045 122 2PZ 0.10812 -0.03673 -0.07143 -0.04469 -0.06439 123 3S 0.59101 -0.42931 -1.04960 0.70492 0.44980 124 3PX 0.23333 0.27219 -0.20928 -0.11601 -0.28453 125 3PY -0.14752 0.23104 0.34247 0.17701 0.79174 126 3PZ 0.42728 -0.23069 -0.30255 -0.13247 -0.21910 127 4XX -0.00929 -0.00401 0.01609 -0.00623 0.00238 128 4YY 0.01263 0.00141 -0.00065 -0.00662 -0.01689 129 4ZZ -0.00058 0.00365 -0.00438 0.00943 0.01083 130 4XY -0.00007 0.00630 0.00203 0.00384 0.00191 131 4XZ -0.00617 -0.00552 0.00309 0.00787 0.00533 132 4YZ 0.01352 -0.02229 -0.01504 0.00019 0.00211 133 15 C 1S -0.03405 0.02805 0.06162 0.03219 0.02302 134 2S 0.05021 -0.04966 -0.07673 -0.02776 -0.02252 135 2PX 0.02706 0.07490 -0.01169 0.10064 0.06212 136 2PY 0.01089 -0.05887 -0.11710 0.04455 0.21046 137 2PZ 0.10812 -0.03673 -0.07143 0.04469 0.06439 138 3S 0.59102 -0.42933 -1.04953 -0.70500 -0.44978 139 3PX 0.23333 0.27219 -0.20929 0.11598 0.28455 140 3PY 0.14752 -0.23104 -0.34248 0.17699 0.79174 141 3PZ 0.42727 -0.23069 -0.30256 0.13245 0.21911 142 4XX -0.00929 -0.00401 0.01609 0.00623 -0.00238 143 4YY 0.01263 0.00141 -0.00066 0.00662 0.01689 144 4ZZ -0.00058 0.00365 -0.00438 -0.00943 -0.01083 145 4XY 0.00007 -0.00630 -0.00203 0.00384 0.00191 146 4XZ -0.00617 -0.00552 0.00309 -0.00787 -0.00533 147 4YZ -0.01352 0.02229 0.01504 0.00019 0.00211 148 16 H 1S -0.01216 0.07064 -0.05349 0.00000 0.00000 149 2S -0.25482 0.46359 -1.33658 -0.00007 0.00000 150 17 H 1S 0.00696 -0.04309 -0.04997 0.01083 0.03175 151 2S 0.14217 0.03276 0.19657 -0.32453 -0.01897 152 18 H 1S 0.00696 -0.04309 -0.04997 -0.01083 -0.03175 153 2S 0.14216 0.03277 0.19654 0.32455 0.01897 154 19 H 1S 0.01887 0.01174 0.05961 0.00000 0.00000 155 2S -0.25970 -0.16346 0.05222 0.00000 0.00000 156 20 H 1S 0.03671 -0.05214 0.06549 0.03426 -0.02953 157 2S 0.14912 -0.24153 0.75306 1.25140 -0.63809 158 21 H 1S 0.03671 -0.05214 0.06549 -0.03425 0.02953 159 2S 0.14911 -0.24157 0.75317 -1.25133 0.63810 160 22 O 1S 0.03783 0.00912 0.00748 0.01643 0.00386 161 2S -0.04459 -0.03012 0.00319 -0.01871 0.00346 162 2PX -0.03158 0.09735 0.11195 -0.00934 0.01039 163 2PY -0.13472 -0.08251 -0.08166 -0.07121 -0.03817 164 2PZ -0.05986 -0.06054 -0.08575 0.03346 -0.00416 165 3S -0.53840 -0.06448 -0.16616 -0.22984 -0.14067 166 3PX -0.05664 0.27073 0.22420 -0.03568 0.05932 167 3PY -0.25478 -0.21987 -0.24088 -0.08882 -0.12045 168 3PZ -0.10649 -0.11823 -0.17436 0.03703 0.00267 169 4XX 0.01911 0.00057 -0.00155 0.01308 0.00050 170 4YY 0.01175 -0.00346 0.00155 0.00215 -0.00325 171 4ZZ 0.01454 -0.00450 0.01511 0.00808 0.00992 172 4XY -0.00179 -0.00787 0.00103 0.00165 0.01242 173 4XZ 0.00332 0.01128 0.00524 -0.00520 0.00481 174 4YZ 0.00573 -0.00449 -0.00092 0.00227 -0.00829 175 23 O 1S 0.03783 0.00912 0.00748 -0.01643 -0.00386 176 2S -0.04459 -0.03012 0.00319 0.01871 -0.00346 177 2PX -0.03158 0.09735 0.11195 0.00935 -0.01039 178 2PY 0.13472 0.08251 0.08167 -0.07120 -0.03817 179 2PZ -0.05986 -0.06055 -0.08574 -0.03346 0.00416 180 3S -0.53840 -0.06448 -0.16619 0.22982 0.14068 181 3PX -0.05664 0.27073 0.22419 0.03569 -0.05932 182 3PY 0.25478 0.21987 0.24089 -0.08880 -0.12046 183 3PZ -0.10649 -0.11824 -0.17435 -0.03704 -0.00268 184 4XX 0.01911 0.00057 -0.00155 -0.01308 -0.00050 185 4YY 0.01175 -0.00346 0.00155 -0.00215 0.00325 186 4ZZ 0.01454 -0.00450 0.01511 -0.00807 -0.00992 187 4XY 0.00179 0.00787 -0.00103 0.00165 0.01242 188 4XZ 0.00332 0.01128 0.00524 0.00520 -0.00481 189 4YZ -0.00573 0.00449 0.00092 0.00227 -0.00829 61 62 63 64 65 V V V V V Eigenvalues -- 0.24671 0.25526 0.28060 0.31711 0.34533 1 1 C 1S -0.02189 -0.00542 0.04920 0.02136 0.00740 2 2S -0.02007 0.01921 -0.07038 0.01369 -0.02070 3 2PX -0.10485 -0.00860 0.12043 -0.10938 0.10773 4 2PY -0.02130 -0.00274 -0.06022 -0.10100 0.11856 5 2PZ 0.01727 0.01963 -0.04252 -0.09362 -0.14200 6 3S 0.54245 0.06624 -1.36091 -1.10311 0.12350 7 3PX -0.43742 -0.03494 0.46213 -0.24812 0.81715 8 3PY -0.15767 0.09693 -1.03945 -0.93129 0.86265 9 3PZ 0.15507 -0.05747 -0.21908 -0.23360 -0.75659 10 4XX -0.01810 0.00344 -0.01221 -0.02007 0.00112 11 4YY -0.00101 0.00133 0.00652 0.01262 -0.01196 12 4ZZ 0.00698 -0.00292 0.00308 0.01003 0.00640 13 4XY -0.01643 -0.00175 -0.00352 0.00317 -0.00600 14 4XZ 0.00888 -0.00165 0.01577 -0.00057 -0.01113 15 4YZ 0.00092 -0.00300 0.00078 0.00080 0.00241 16 2 C 1S -0.02189 0.00542 -0.04920 -0.02136 -0.00740 17 2S -0.02007 -0.01921 0.07038 -0.01369 0.02070 18 2PX -0.10485 0.00859 -0.12043 0.10938 -0.10773 19 2PY 0.02130 -0.00274 -0.06022 -0.10100 0.11856 20 2PZ 0.01727 -0.01963 0.04252 0.09362 0.14200 21 3S 0.54246 -0.06621 1.36091 1.10311 -0.12351 22 3PX -0.43741 0.03493 -0.46214 0.24813 -0.81715 23 3PY 0.15766 0.09693 -1.03946 -0.93130 0.86264 24 3PZ 0.15506 0.05748 0.21907 0.23359 0.75660 25 4XX -0.01810 -0.00344 0.01221 0.02007 -0.00112 26 4YY -0.00101 -0.00133 -0.00652 -0.01262 0.01196 27 4ZZ 0.00698 0.00292 -0.00308 -0.01003 -0.00640 28 4XY 0.01643 -0.00175 -0.00352 0.00317 -0.00600 29 4XZ 0.00888 0.00165 -0.01577 0.00057 0.01113 30 4YZ -0.00092 -0.00300 0.00078 0.00080 0.00241 31 3 C 1S 0.03539 0.01839 -0.05738 -0.02214 0.03970 32 2S -0.02984 -0.02125 0.05969 0.03819 -0.02027 33 2PX -0.08015 0.00072 -0.06834 -0.06971 -0.20302 34 2PY 0.10988 0.01731 -0.09744 -0.03972 0.05514 35 2PZ 0.14368 -0.05562 0.04410 -0.18158 -0.16763 36 3S -0.65709 -0.43184 1.17806 0.31004 -1.08228 37 3PX -0.16330 -0.06897 -0.77964 -0.35834 -1.18263 38 3PY 0.50609 0.08961 -0.41905 0.05251 0.49757 39 3PZ 0.52589 -0.35662 0.33604 -0.59428 -0.65629 40 4XX 0.01128 -0.00333 -0.00214 -0.02676 0.00869 41 4YY -0.00163 -0.00655 0.00869 0.00893 -0.00650 42 4ZZ -0.00133 0.01038 -0.01213 0.01422 0.00077 43 4XY -0.00400 -0.01218 -0.02430 -0.00900 -0.00384 44 4XZ 0.00440 0.00342 -0.00790 -0.00112 -0.02046 45 4YZ 0.00483 -0.02212 0.00600 0.00277 -0.00412 46 4 C 1S 0.03116 -0.03022 0.03884 -0.00848 -0.02960 47 2S -0.04262 0.02795 -0.01566 0.02218 -0.00048 48 2PX 0.03091 -0.01873 0.00358 -0.04488 0.09732 49 2PY -0.08740 -0.14457 -0.01768 0.10494 0.08582 50 2PZ -0.02797 -0.22447 0.13736 -0.07960 -0.08023 51 3S -0.61056 0.43835 -0.84642 0.12692 0.79732 52 3PX 0.24246 -0.08874 -0.00220 -0.11786 0.49189 53 3PY -0.25383 -0.69478 0.15944 0.40543 0.14944 54 3PZ -0.08368 -0.81125 0.80093 -0.31213 -0.78698 55 4XX 0.00357 0.00793 -0.00657 -0.00178 0.00487 56 4YY 0.00365 -0.01162 0.00087 0.00652 0.00390 57 4ZZ -0.00268 -0.00081 0.01142 -0.00293 -0.01196 58 4XY -0.01387 -0.00155 -0.00396 -0.00293 -0.00206 59 4XZ -0.00856 -0.00484 0.00400 0.00159 0.02358 60 4YZ -0.00971 -0.00645 0.00545 0.00146 -0.00123 61 5 C 1S 0.03116 0.03022 -0.03884 0.00848 0.02960 62 2S -0.04262 -0.02795 0.01566 -0.02218 0.00048 63 2PX 0.03091 0.01873 -0.00358 0.04488 -0.09732 64 2PY 0.08740 -0.14457 -0.01768 0.10494 0.08582 65 2PZ -0.02798 0.22447 -0.13737 0.07960 0.08024 66 3S -0.61055 -0.43838 0.84642 -0.12692 -0.79732 67 3PX 0.24244 0.08876 0.00219 0.11786 -0.49189 68 3PY 0.25383 -0.69477 0.15944 0.40543 0.14943 69 3PZ -0.08371 0.81124 -0.80093 0.31214 0.78699 70 4XX 0.00357 -0.00793 0.00657 0.00178 -0.00487 71 4YY 0.00365 0.01162 -0.00087 -0.00652 -0.00390 72 4ZZ -0.00268 0.00081 -0.01142 0.00293 0.01196 73 4XY 0.01387 -0.00155 -0.00396 -0.00293 -0.00206 74 4XZ -0.00856 0.00484 -0.00400 -0.00159 -0.02358 75 4YZ 0.00971 -0.00645 0.00545 0.00146 -0.00123 76 6 C 1S 0.03539 -0.01839 0.05738 0.02214 -0.03970 77 2S -0.02984 0.02125 -0.05969 -0.03819 0.02027 78 2PX -0.08014 -0.00073 0.06834 0.06971 0.20302 79 2PY -0.10988 0.01730 -0.09744 -0.03972 0.05514 80 2PZ 0.14368 0.05562 -0.04410 0.18158 0.16763 81 3S -0.65712 0.43183 -1.17807 -0.31004 1.08228 82 3PX -0.16330 0.06895 0.77964 0.35835 1.18264 83 3PY -0.50609 0.08959 -0.41905 0.05251 0.49757 84 3PZ 0.52588 0.35663 -0.33604 0.59428 0.65629 85 4XX 0.01128 0.00333 0.00214 0.02676 -0.00869 86 4YY -0.00163 0.00655 -0.00869 -0.00893 0.00650 87 4ZZ -0.00133 -0.01038 0.01213 -0.01422 -0.00077 88 4XY 0.00401 -0.01218 -0.02430 -0.00900 -0.00384 89 4XZ 0.00440 -0.00342 0.00790 0.00112 0.02046 90 4YZ -0.00483 -0.02212 0.00600 0.00277 -0.00412 91 7 H 1S 0.00801 0.01017 -0.04898 -0.03225 0.05277 92 2S 0.18728 0.03802 -0.56804 -0.06947 -0.32767 93 8 H 1S 0.00801 -0.01017 0.04898 0.03225 -0.05277 94 2S 0.18727 -0.03801 0.56804 0.06947 0.32767 95 9 H 1S -0.01286 -0.02893 0.03692 0.03429 -0.03495 96 2S -0.30423 -0.01457 0.12446 -0.05014 -0.12200 97 10 H 1S -0.06391 0.02299 0.01603 0.00999 0.06529 98 2S 0.10036 0.70567 -0.09938 0.13089 -0.28678 99 11 H 1S -0.06391 -0.02300 -0.01603 -0.00999 -0.06529 100 2S 0.10040 -0.70567 0.09938 -0.13089 0.28679 101 12 H 1S -0.01287 0.02893 -0.03692 -0.03429 0.03495 102 2S -0.30422 0.01456 -0.12446 0.05014 0.12200 103 13 C 1S 0.04501 0.00000 0.00000 0.00000 0.00000 104 2S -0.07245 0.00000 0.00000 0.00000 0.00000 105 2PX -0.04967 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 -0.04803 -0.02352 0.17808 -0.18034 107 2PZ 0.32017 0.00001 0.00000 0.00000 0.00000 108 3S -0.48742 0.00000 0.00000 0.00000 0.00000 109 3PX -0.21352 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00001 -0.46208 -0.50787 0.74738 0.01994 111 3PZ 1.04388 0.00002 0.00000 0.00000 0.00000 112 4XX -0.00425 0.00000 0.00000 0.00000 0.00000 113 4YY 0.01707 0.00000 0.00000 0.00000 0.00000 114 4ZZ -0.01693 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.01046 0.00485 -0.00241 0.01075 116 4XZ -0.01682 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 -0.00404 -0.00409 0.01767 -0.00892 118 14 C 1S -0.02609 -0.05592 -0.04359 -0.07638 0.01898 119 2S 0.05508 0.08247 0.04221 0.12042 -0.00612 120 2PX 0.02020 -0.01329 0.16551 -0.09787 0.20320 121 2PY -0.06239 0.24720 0.07205 -0.14668 -0.17273 122 2PZ 0.07734 0.16209 0.13549 0.18871 0.08375 123 3S 0.35100 0.83034 0.88913 1.12004 -0.38083 124 3PX 0.32027 -0.12171 0.82772 -0.21088 0.73784 125 3PY -0.03056 1.02109 0.42546 -0.33112 -0.86097 126 3PZ 0.14851 0.52089 0.59811 0.49191 0.22675 127 4XX -0.00669 0.00576 0.00262 -0.02643 0.00035 128 4YY -0.00135 -0.01991 -0.00769 0.00535 0.00981 129 4ZZ 0.00315 0.01015 -0.00327 0.01242 -0.01031 130 4XY -0.00556 0.00283 -0.00664 -0.00052 0.00479 131 4XZ -0.00435 0.00445 -0.00733 0.00906 -0.00831 132 4YZ 0.00544 -0.00503 -0.00097 -0.00059 0.00103 133 15 C 1S -0.02610 0.05592 0.04358 0.07638 -0.01898 134 2S 0.05508 -0.08247 -0.04221 -0.12042 0.00612 135 2PX 0.02020 0.01329 -0.16551 0.09787 -0.20320 136 2PY 0.06238 0.24720 0.07205 -0.14668 -0.17273 137 2PZ 0.07734 -0.16209 -0.13549 -0.18871 -0.08375 138 3S 0.35103 -0.83033 -0.88913 -1.12004 0.38084 139 3PX 0.32026 0.12172 -0.82772 0.21088 -0.73784 140 3PY 0.03051 1.02109 0.42547 -0.33112 -0.86097 141 3PZ 0.14853 -0.52088 -0.59811 -0.49191 -0.22676 142 4XX -0.00669 -0.00576 -0.00262 0.02643 -0.00035 143 4YY -0.00135 0.01991 0.00769 -0.00535 -0.00981 144 4ZZ 0.00315 -0.01015 0.00327 -0.01242 0.01031 145 4XY 0.00556 0.00283 -0.00664 -0.00052 0.00479 146 4XZ -0.00435 -0.00446 0.00733 -0.00906 0.00831 147 4YZ -0.00544 -0.00503 -0.00097 -0.00059 0.00103 148 16 H 1S -0.08525 0.00000 0.00000 0.00000 0.00000 149 2S -1.01757 -0.00002 0.00000 0.00000 0.00000 150 17 H 1S 0.02589 0.04042 -0.02305 0.01599 -0.01061 151 2S 0.04693 0.72147 0.37870 -0.09785 0.11688 152 18 H 1S 0.02589 -0.04042 0.02305 -0.01599 0.01061 153 2S 0.04696 -0.72147 -0.37870 0.09785 -0.11688 154 19 H 1S -0.01451 0.00000 0.00000 0.00000 0.00000 155 2S 0.41832 0.00001 0.00000 0.00000 0.00000 156 20 H 1S 0.05355 0.03818 -0.03958 -0.02254 -0.03958 157 2S 0.61749 0.46272 -0.14946 -0.23756 0.30409 158 21 H 1S 0.05355 -0.03818 0.03958 0.02254 0.03958 159 2S 0.61748 -0.46269 0.14946 0.23755 -0.30409 160 22 O 1S -0.03260 0.02329 0.00062 0.01570 -0.01218 161 2S 0.02095 -0.01416 0.00780 -0.04135 0.03108 162 2PX -0.14211 0.01072 0.05929 -0.26684 0.09593 163 2PY 0.17323 -0.08662 -0.04792 0.02856 -0.01328 164 2PZ -0.05351 -0.00301 -0.09315 0.12716 -0.04371 165 3S 0.58035 -0.43258 -0.05334 -0.14222 0.22493 166 3PX -0.18578 -0.01432 0.14468 -0.51035 0.11745 167 3PY 0.37127 -0.22127 -0.10289 0.09513 0.09887 168 3PZ -0.06495 -0.08426 -0.23792 0.24143 -0.12288 169 4XX -0.00935 0.01835 0.00931 0.01059 0.00608 170 4YY -0.01734 0.00319 -0.00435 -0.00116 0.00866 171 4ZZ -0.02076 0.01184 0.00206 -0.00691 -0.00534 172 4XY 0.00755 0.01083 0.01168 -0.00556 -0.00975 173 4XZ -0.01143 0.00000 -0.00031 0.00077 -0.00960 174 4YZ 0.00211 -0.00664 -0.00694 0.00349 0.01422 175 23 O 1S -0.03260 -0.02329 -0.00062 -0.01570 0.01218 176 2S 0.02095 0.01416 -0.00780 0.04135 -0.03108 177 2PX -0.14210 -0.01072 -0.05929 0.26684 -0.09593 178 2PY -0.17323 -0.08662 -0.04792 0.02856 -0.01328 179 2PZ -0.05351 0.00301 0.09315 -0.12716 0.04371 180 3S 0.58033 0.43260 0.05334 0.14222 -0.22493 181 3PX -0.18578 0.01432 -0.14468 0.51035 -0.11745 182 3PY -0.37126 -0.22129 -0.10289 0.09513 0.09887 183 3PZ -0.06496 0.08425 0.23791 -0.24143 0.12288 184 4XX -0.00935 -0.01835 -0.00931 -0.01059 -0.00608 185 4YY -0.01734 -0.00319 0.00435 0.00116 -0.00867 186 4ZZ -0.02076 -0.01184 -0.00206 0.00691 0.00534 187 4XY -0.00755 0.01083 0.01168 -0.00556 -0.00975 188 4XZ -0.01143 0.00000 0.00031 -0.00077 0.00960 189 4YZ -0.00211 -0.00664 -0.00694 0.00349 0.01422 66 67 68 69 70 V V V V V Eigenvalues -- 0.39853 0.42239 0.48770 0.50024 0.51628 1 1 C 1S 0.04684 0.08301 -0.01015 -0.00123 -0.00844 2 2S -0.01711 -0.00265 -0.28172 -0.02248 -0.14083 3 2PX 0.18850 0.08237 -0.15687 -0.08789 -0.09213 4 2PY 0.05253 -0.19142 -0.30715 -0.24081 -0.17261 5 2PZ -0.09135 0.00100 0.01670 0.15608 -0.03267 6 3S -1.21173 -3.57837 0.26445 -0.03878 0.10764 7 3PX 1.57118 0.79644 0.14425 0.12081 0.09472 8 3PY 0.38939 -2.68818 0.51509 0.39369 0.28440 9 3PZ -0.65373 -0.39425 -0.04421 -0.15943 0.08859 10 4XX 0.01020 -0.00733 -0.00397 0.03553 -0.00378 11 4YY 0.00589 0.02093 -0.06638 -0.02733 -0.03540 12 4ZZ -0.00913 -0.00834 0.01633 0.00756 0.01362 13 4XY -0.00359 -0.00826 0.01749 -0.00481 -0.00841 14 4XZ -0.00943 0.00444 0.00833 -0.01389 0.00521 15 4YZ 0.00510 0.00359 -0.01885 0.00479 0.01247 16 2 C 1S -0.04684 -0.08301 -0.01015 -0.00123 -0.00844 17 2S 0.01711 0.00265 -0.28172 -0.02248 -0.14083 18 2PX -0.18850 -0.08236 -0.15687 -0.08789 -0.09213 19 2PY 0.05253 -0.19142 0.30715 0.24081 0.17261 20 2PZ 0.09135 -0.00100 0.01670 0.15608 -0.03267 21 3S 1.21173 3.57837 0.26445 -0.03878 0.10765 22 3PX -1.57118 -0.79644 0.14425 0.12082 0.09472 23 3PY 0.38938 -2.68818 -0.51508 -0.39369 -0.28440 24 3PZ 0.65373 0.39423 -0.04421 -0.15944 0.08858 25 4XX -0.01020 0.00733 -0.00397 0.03553 -0.00378 26 4YY -0.00589 -0.02093 -0.06638 -0.02733 -0.03540 27 4ZZ 0.00913 0.00834 0.01633 0.00756 0.01362 28 4XY -0.00359 -0.00826 -0.01749 0.00481 0.00841 29 4XZ 0.00943 -0.00444 0.00833 -0.01389 0.00521 30 4YZ 0.00510 0.00359 0.01884 -0.00479 -0.01247 31 3 C 1S 0.05071 0.07509 0.01199 0.00877 0.00981 32 2S -0.02133 -0.05441 -0.01875 -0.02489 0.03060 33 2PX -0.12376 0.15070 0.08401 0.11245 -0.00926 34 2PY 0.07549 0.10555 -0.05875 -0.00399 -0.02770 35 2PZ 0.23926 -0.08271 -0.07507 -0.10434 0.22225 36 3S -1.67134 -1.84388 -0.02016 -0.08887 -0.32417 37 3PX -0.83578 0.32927 -0.22203 -0.06601 -0.02030 38 3PY 0.90852 1.38705 0.24302 0.21422 0.29200 39 3PZ 1.23849 -0.18413 0.14469 0.23608 -0.35892 40 4XX 0.01077 0.00232 0.03126 0.00892 -0.02287 41 4YY -0.00389 0.00399 -0.01445 0.02691 0.02544 42 4ZZ -0.00899 -0.01006 -0.00725 -0.04016 0.00838 43 4XY -0.01004 -0.00991 -0.02190 -0.01730 -0.02887 44 4XZ -0.00436 0.00929 0.00429 -0.02369 -0.02948 45 4YZ 0.01420 0.01223 0.02466 0.02228 -0.02631 46 4 C 1S -0.00754 -0.03446 -0.00398 -0.00240 -0.00179 47 2S -0.03202 -0.01899 0.02498 -0.11123 -0.06934 48 2PX 0.00556 -0.03751 -0.21531 0.15452 -0.07623 49 2PY -0.13868 -0.01002 -0.15924 -0.00039 0.33028 50 2PZ 0.16076 -0.01420 0.09211 0.23355 -0.02414 51 3S 0.37364 1.16563 0.04794 0.11819 0.14837 52 3PX 0.11520 -0.10503 0.24458 -0.17407 0.17022 53 3PY -0.86463 -0.35861 0.18071 -0.03464 -0.43742 54 3PZ 0.22453 -1.03850 -0.14661 -0.29176 -0.05651 55 4XX 0.00092 0.02096 -0.00444 0.01208 0.01613 56 4YY -0.00647 -0.00079 0.03339 -0.01749 -0.06898 57 4ZZ 0.00325 -0.02240 -0.02075 -0.02885 0.03764 58 4XY -0.00253 -0.00010 -0.02747 0.02423 -0.01511 59 4XZ 0.00623 -0.00954 -0.03351 0.03961 -0.00038 60 4YZ -0.00477 -0.00058 -0.00398 0.01236 -0.01381 61 5 C 1S 0.00754 0.03446 -0.00399 -0.00240 -0.00179 62 2S 0.03202 0.01899 0.02498 -0.11123 -0.06934 63 2PX -0.00556 0.03751 -0.21531 0.15452 -0.07623 64 2PY -0.13868 -0.01002 0.15924 0.00039 -0.33028 65 2PZ -0.16076 0.01420 0.09211 0.23355 -0.02414 66 3S -0.37364 -1.16563 0.04794 0.11819 0.14837 67 3PX -0.11519 0.10503 0.24458 -0.17407 0.17022 68 3PY -0.86463 -0.35861 -0.18071 0.03464 0.43742 69 3PZ -0.22454 1.03850 -0.14661 -0.29176 -0.05651 70 4XX -0.00092 -0.02096 -0.00444 0.01208 0.01613 71 4YY 0.00647 0.00079 0.03339 -0.01749 -0.06898 72 4ZZ -0.00325 0.02240 -0.02075 -0.02885 0.03764 73 4XY -0.00253 -0.00010 0.02747 -0.02423 0.01511 74 4XZ -0.00623 0.00954 -0.03351 0.03961 -0.00038 75 4YZ -0.00477 -0.00058 0.00398 -0.01236 0.01381 76 6 C 1S -0.05071 -0.07509 0.01199 0.00877 0.00981 77 2S 0.02133 0.05441 -0.01876 -0.02489 0.03060 78 2PX 0.12376 -0.15070 0.08401 0.11245 -0.00926 79 2PY 0.07549 0.10555 0.05875 0.00399 0.02770 80 2PZ -0.23926 0.08271 -0.07507 -0.10434 0.22225 81 3S 1.67134 1.84388 -0.02017 -0.08887 -0.32416 82 3PX 0.83577 -0.32927 -0.22203 -0.06601 -0.02030 83 3PY 0.90852 1.38705 -0.24303 -0.21422 -0.29199 84 3PZ -1.23848 0.18414 0.14468 0.23608 -0.35893 85 4XX -0.01077 -0.00232 0.03126 0.00892 -0.02287 86 4YY 0.00389 -0.00399 -0.01445 0.02691 0.02544 87 4ZZ 0.00899 0.01006 -0.00725 -0.04016 0.00838 88 4XY -0.01004 -0.00991 0.02190 0.01730 0.02887 89 4XZ 0.00436 -0.00929 0.00429 -0.02369 -0.02948 90 4YZ 0.01420 0.01223 -0.02466 -0.02228 0.02631 91 7 H 1S 0.09182 0.04103 -0.14645 0.01473 -0.03638 92 2S -0.61774 -0.89288 0.07202 -0.02147 -0.00293 93 8 H 1S -0.09182 -0.04103 -0.14645 0.01473 -0.03638 94 2S 0.61774 0.89288 0.07202 -0.02147 -0.00293 95 9 H 1S -0.01626 0.05852 -0.04489 0.12418 0.09148 96 2S -0.22471 -0.40555 -0.02313 -0.13381 -0.14094 97 10 H 1S 0.01878 0.01680 -0.15993 0.19313 0.01221 98 2S -0.06367 0.25548 0.09477 -0.07713 -0.04823 99 11 H 1S -0.01878 -0.01681 -0.15993 0.19313 0.01221 100 2S 0.06367 -0.25548 0.09477 -0.07713 -0.04823 101 12 H 1S 0.01626 -0.05852 -0.04489 0.12418 0.09148 102 2S 0.22471 0.40555 -0.02313 -0.13381 -0.14094 103 13 C 1S 0.00000 0.00000 -0.00614 0.01207 -0.00766 104 2S 0.00000 0.00000 0.06348 -0.29132 0.20393 105 2PX 0.00000 0.00000 0.23137 -0.40704 0.09820 106 2PY 0.09007 -0.16515 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00533 0.09325 -0.32930 108 3S 0.00000 0.00000 -0.17606 0.63714 -0.51640 109 3PX 0.00000 0.00000 -0.34359 0.84721 -0.21986 110 3PY 0.30664 0.06383 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 -0.21963 -0.14458 0.78788 112 4XX 0.00000 0.00000 -0.03460 0.00420 0.02706 113 4YY 0.00000 0.00000 0.00354 0.02275 -0.02366 114 4ZZ 0.00000 0.00000 0.02438 -0.02313 -0.02064 115 4XY -0.00379 0.00084 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 -0.00703 0.01499 -0.00147 117 4YZ -0.00342 -0.01529 0.00000 0.00000 0.00000 118 14 C 1S -0.01985 0.05639 -0.01437 0.00807 -0.00137 119 2S 0.07959 -0.09740 0.06829 -0.07858 -0.05576 120 2PX -0.23068 0.04619 -0.05732 -0.10219 -0.21044 121 2PY 0.00847 -0.02643 -0.04496 -0.11905 0.21560 122 2PZ 0.08619 -0.17055 0.18806 -0.08113 -0.16551 123 3S -0.15411 -1.18937 -0.09556 0.08595 0.17439 124 3PX -1.23082 -0.40340 0.11626 0.33906 0.29412 125 3PY -0.13762 -0.28950 0.09269 0.10896 -0.25538 126 3PZ 0.25410 -0.65395 -0.22334 -0.08002 0.35486 127 4XX 0.01113 0.00172 -0.00547 -0.01108 -0.02953 128 4YY -0.00184 0.00108 0.01477 -0.04201 0.03364 129 4ZZ -0.00564 -0.00515 -0.02131 0.04144 -0.01707 130 4XY 0.00017 0.00363 -0.00844 0.00552 0.00361 131 4XZ 0.00914 0.00727 0.00498 -0.00134 -0.01007 132 4YZ 0.00538 -0.00107 -0.01931 0.02067 0.02664 133 15 C 1S 0.01985 -0.05639 -0.01437 0.00807 -0.00137 134 2S -0.07959 0.09740 0.06829 -0.07858 -0.05576 135 2PX 0.23068 -0.04619 -0.05732 -0.10219 -0.21044 136 2PY 0.00847 -0.02643 0.04496 0.11905 -0.21560 137 2PZ -0.08619 0.17055 0.18806 -0.08113 -0.16551 138 3S 0.15411 1.18936 -0.09556 0.08595 0.17440 139 3PX 1.23082 0.40340 0.11627 0.33906 0.29412 140 3PY -0.13761 -0.28951 -0.09269 -0.10896 0.25537 141 3PZ -0.25410 0.65395 -0.22334 -0.08002 0.35486 142 4XX -0.01113 -0.00172 -0.00547 -0.01108 -0.02953 143 4YY 0.00184 -0.00108 0.01477 -0.04201 0.03364 144 4ZZ 0.00564 0.00515 -0.02131 0.04144 -0.01707 145 4XY 0.00017 0.00363 0.00844 -0.00552 -0.00361 146 4XZ -0.00914 -0.00727 0.00498 -0.00134 -0.01007 147 4YZ 0.00538 -0.00107 0.01931 -0.02067 -0.02664 148 16 H 1S 0.00000 0.00000 0.10108 -0.03142 -0.12003 149 2S 0.00000 0.00000 0.21444 -0.14311 -0.16314 150 17 H 1S -0.02975 0.01288 -0.11561 0.11647 0.05295 151 2S 0.11708 -0.23648 0.03946 -0.20532 0.06931 152 18 H 1S 0.02975 -0.01288 -0.11561 0.11647 0.05295 153 2S -0.11708 0.23648 0.03946 -0.20532 0.06931 154 19 H 1S 0.00000 0.00000 -0.13180 0.11550 0.04252 155 2S 0.00000 0.00000 -0.00515 0.15898 0.06798 156 20 H 1S -0.01947 0.06473 0.08859 -0.08750 0.07746 157 2S 0.04305 -0.04432 -0.04487 -0.01238 0.02652 158 21 H 1S 0.01947 -0.06473 0.08859 -0.08750 0.07746 159 2S -0.04305 0.04431 -0.04487 -0.01238 0.02652 160 22 O 1S 0.02388 -0.01314 0.00674 -0.00313 -0.00663 161 2S -0.00396 0.03885 -0.11556 0.05305 -0.03889 162 2PX -0.09522 0.12789 -0.03180 -0.09546 -0.03354 163 2PY -0.02094 -0.01202 -0.02868 0.09954 -0.07189 164 2PZ 0.14313 -0.01424 0.05581 -0.06544 -0.07396 165 3S -0.52765 0.14488 0.27697 -0.19954 0.38050 166 3PX -0.35690 0.17092 0.09594 0.03106 -0.06958 167 3PY -0.02627 0.04286 0.01733 -0.15159 0.24553 168 3PZ 0.25651 0.02552 0.03394 -0.07540 -0.08960 169 4XX 0.01095 -0.01170 -0.01352 0.03650 -0.02178 170 4YY 0.01355 0.00915 -0.01976 -0.03952 0.03406 171 4ZZ 0.02095 0.00882 -0.04228 0.02640 -0.03441 172 4XY 0.00812 -0.01132 -0.00632 0.01516 -0.00427 173 4XZ -0.00641 -0.00547 -0.01100 0.01564 -0.02663 174 4YZ 0.00342 0.01071 -0.00330 -0.01454 0.01755 175 23 O 1S -0.02388 0.01314 0.00674 -0.00313 -0.00663 176 2S 0.00396 -0.03885 -0.11556 0.05305 -0.03889 177 2PX 0.09522 -0.12789 -0.03180 -0.09546 -0.03354 178 2PY -0.02094 -0.01202 0.02868 -0.09954 0.07189 179 2PZ -0.14313 0.01424 0.05581 -0.06544 -0.07396 180 3S 0.52764 -0.14488 0.27697 -0.19954 0.38050 181 3PX 0.35690 -0.17092 0.09594 0.03106 -0.06958 182 3PY -0.02627 0.04286 -0.01733 0.15159 -0.24553 183 3PZ -0.25651 -0.02552 0.03394 -0.07540 -0.08960 184 4XX -0.01095 0.01170 -0.01352 0.03650 -0.02178 185 4YY -0.01355 -0.00915 -0.01976 -0.03952 0.03406 186 4ZZ -0.02095 -0.00882 -0.04228 0.02640 -0.03441 187 4XY 0.00812 -0.01132 0.00632 -0.01516 0.00427 188 4XZ 0.00641 0.00547 -0.01100 0.01564 -0.02663 189 4YZ 0.00342 0.01071 0.00330 0.01454 -0.01755 71 72 73 74 75 V V V V V Eigenvalues -- 0.53852 0.55192 0.55507 0.56424 0.59583 1 1 C 1S 0.00253 -0.01509 -0.00710 0.00116 0.00707 2 2S 0.24899 -0.01175 0.16095 -0.15590 0.04251 3 2PX -0.04531 -0.01920 0.00774 0.16587 0.18897 4 2PY -0.04729 0.00059 -0.09204 0.08755 -0.03750 5 2PZ 0.00727 -0.01447 0.35647 0.32972 0.23777 6 3S -0.44164 0.43086 -0.33321 0.23760 -0.07799 7 3PX 0.05911 -0.25574 0.11776 -0.07515 -0.21805 8 3PY 0.11868 0.22012 0.16257 -0.14591 0.03216 9 3PZ -0.05376 0.15617 -0.31177 -0.33102 -0.20275 10 4XX 0.03077 -0.00637 0.00656 -0.01660 0.01633 11 4YY 0.02631 -0.00027 0.01145 -0.01052 0.00096 12 4ZZ -0.00541 -0.00247 -0.00076 -0.00438 0.00155 13 4XY -0.01180 0.00197 0.02978 0.03279 -0.04220 14 4XZ -0.02589 0.00767 -0.00234 0.03214 -0.01967 15 4YZ 0.00144 0.00046 0.01641 0.00831 0.04369 16 2 C 1S 0.00253 0.01509 -0.00710 0.00116 0.00710 17 2S 0.24899 0.01175 0.16095 -0.15590 0.04247 18 2PX -0.04531 0.01920 0.00774 0.16586 0.18898 19 2PY 0.04729 0.00059 0.09204 -0.08755 0.03772 20 2PZ 0.00727 0.01447 0.35647 0.32972 0.23768 21 3S -0.44164 -0.43086 -0.33320 0.23760 -0.07789 22 3PX 0.05911 0.25574 0.11775 -0.07515 -0.21838 23 3PY -0.11867 0.22012 -0.16257 0.14592 -0.03239 24 3PZ -0.05376 -0.15617 -0.31177 -0.33101 -0.20260 25 4XX 0.03077 0.00637 0.00656 -0.01660 0.01633 26 4YY 0.02631 0.00027 0.01145 -0.01052 0.00103 27 4ZZ -0.00541 0.00247 -0.00076 -0.00438 0.00153 28 4XY 0.01180 0.00196 -0.02978 -0.03279 0.04219 29 4XZ -0.02589 -0.00767 -0.00234 0.03214 -0.01970 30 4YZ -0.00144 0.00046 -0.01641 -0.00831 -0.04368 31 3 C 1S -0.00653 -0.01651 0.00418 -0.01182 0.02436 32 2S 0.00289 0.05678 -0.09330 0.14322 -0.20800 33 2PX 0.06922 0.02621 0.22809 -0.24742 0.11328 34 2PY 0.11916 -0.08497 0.09347 -0.17844 0.18733 35 2PZ -0.15672 0.06755 0.10164 -0.02790 -0.07489 36 3S 0.14349 0.16655 0.48077 -0.42726 0.53711 37 3PX 0.02892 0.08323 -0.21329 0.45494 -0.22950 38 3PY -0.30418 -0.09732 -0.42284 0.35681 -0.27413 39 3PZ 0.05784 0.03195 -0.13288 0.17210 0.23704 40 4XX 0.00345 0.00336 0.00461 0.01822 -0.03076 41 4YY 0.02169 -0.00614 -0.04409 -0.02165 0.04675 42 4ZZ -0.02711 0.00075 0.03841 0.01288 -0.01513 43 4XY -0.00562 -0.01084 -0.03235 0.00740 0.00204 44 4XZ -0.01470 0.00028 -0.02208 -0.00975 0.02147 45 4YZ 0.02253 -0.00023 -0.01458 -0.00977 -0.01754 46 4 C 1S 0.00826 0.00627 -0.00348 0.00108 -0.00621 47 2S 0.02029 -0.02013 0.10327 -0.02362 0.07309 48 2PX 0.04567 -0.05218 0.03533 0.09365 -0.05484 49 2PY -0.28570 0.06168 -0.08702 -0.07755 0.16353 50 2PZ 0.03740 0.10470 -0.33390 0.01708 -0.21049 51 3S 0.01430 0.02694 -0.09608 0.05645 -0.41494 52 3PX -0.03305 -0.11725 -0.02549 -0.13306 0.08264 53 3PY 0.43966 -0.02342 0.18166 0.01535 -0.25261 54 3PZ -0.02967 0.10580 0.45419 -0.09218 0.25205 55 4XX -0.01219 -0.01230 -0.03422 -0.02186 0.01198 56 4YY 0.05202 0.00633 0.03790 0.00523 -0.01440 57 4ZZ -0.02434 0.01224 0.01197 0.01224 -0.00974 58 4XY 0.00542 0.00235 0.01732 0.02187 -0.00664 59 4XZ 0.02159 0.00497 0.02293 0.02310 -0.01214 60 4YZ 0.02836 -0.00082 -0.00735 -0.01832 0.05310 61 5 C 1S 0.00826 -0.00627 -0.00348 0.00107 -0.00621 62 2S 0.02029 0.02013 0.10327 -0.02362 0.07305 63 2PX 0.04567 0.05218 0.03533 0.09365 -0.05486 64 2PY 0.28570 0.06168 0.08702 0.07756 -0.16355 65 2PZ 0.03740 -0.10470 -0.33390 0.01707 -0.21053 66 3S 0.01430 -0.02694 -0.09608 0.05645 -0.41487 67 3PX -0.03305 0.11725 -0.02548 -0.13306 0.08283 68 3PY -0.43966 -0.02342 -0.18167 -0.01535 0.25266 69 3PZ -0.02967 -0.10579 0.45419 -0.09218 0.25229 70 4XX -0.01219 0.01230 -0.03422 -0.02186 0.01196 71 4YY 0.05202 -0.00633 0.03790 0.00523 -0.01440 72 4ZZ -0.02434 -0.01224 0.01197 0.01224 -0.00972 73 4XY -0.00542 0.00235 -0.01733 -0.02187 0.00664 74 4XZ 0.02159 -0.00497 0.02293 0.02310 -0.01214 75 4YZ -0.02836 -0.00082 0.00735 0.01832 -0.05311 76 6 C 1S -0.00653 0.01651 0.00418 -0.01182 0.02435 77 2S 0.00289 -0.05678 -0.09330 0.14322 -0.20792 78 2PX 0.06922 -0.02621 0.22809 -0.24742 0.11294 79 2PY -0.11916 -0.08497 -0.09347 0.17844 -0.18725 80 2PZ -0.15672 -0.06755 0.10164 -0.02790 -0.07482 81 3S 0.14349 -0.16654 0.48077 -0.42726 0.53677 82 3PX 0.02892 -0.08324 -0.21329 0.45494 -0.22904 83 3PY 0.30418 -0.09732 0.42284 -0.35681 0.27390 84 3PZ 0.05784 -0.03196 -0.13287 0.17209 0.23719 85 4XX 0.00345 -0.00336 0.00461 0.01822 -0.03078 86 4YY 0.02169 0.00614 -0.04409 -0.02166 0.04675 87 4ZZ -0.02711 -0.00075 0.03841 0.01288 -0.01512 88 4XY 0.00562 -0.01084 0.03235 -0.00740 -0.00201 89 4XZ -0.01470 -0.00029 -0.02208 -0.00975 0.02146 90 4YZ -0.02253 -0.00023 0.01458 0.00977 0.01757 91 7 H 1S 0.13779 -0.02522 -0.03275 -0.20483 0.26418 92 2S 0.00797 0.18104 0.04586 -0.01283 -0.11788 93 8 H 1S 0.13779 0.02522 -0.03275 -0.20483 0.26431 94 2S 0.00797 -0.18104 0.04586 -0.01283 -0.11771 95 9 H 1S 0.05206 -0.02801 -0.12873 -0.13176 0.27315 96 2S 0.00643 0.09928 0.23918 -0.00858 -0.07329 97 10 H 1S 0.07206 0.01543 0.01349 0.04107 0.05507 98 2S -0.05134 0.01560 -0.04902 -0.01268 0.01875 99 11 H 1S 0.07206 -0.01543 0.01349 0.04107 0.05500 100 2S -0.05134 -0.01560 -0.04902 -0.01268 0.01859 101 12 H 1S 0.05206 0.02801 -0.12873 -0.13176 0.27317 102 2S 0.00643 -0.09928 0.23918 -0.00858 -0.07335 103 13 C 1S -0.01336 0.00000 0.00824 -0.02062 -0.01821 104 2S 0.31238 0.00000 -0.06042 0.15611 0.10896 105 2PX 0.33878 0.00000 -0.06777 0.13697 0.15213 106 2PY 0.00000 -0.90616 0.00000 0.00000 -0.00003 107 2PZ -0.48291 0.00000 0.13344 -0.21700 -0.02528 108 3S -0.68020 0.00001 0.01042 -0.19051 -0.06219 109 3PX -0.93347 0.00001 0.15192 -0.20424 -0.17262 110 3PY 0.00001 1.56905 -0.00001 0.00001 0.00000 111 3PZ 1.25303 -0.00001 -0.20287 0.50963 -0.05881 112 4XX 0.03415 0.00000 -0.01680 0.01860 -0.03224 113 4YY -0.05157 0.00000 0.02032 -0.02004 0.00478 114 4ZZ -0.01157 0.00000 0.00662 -0.02589 0.00828 115 4XY 0.00000 0.05797 0.00000 0.00000 0.00002 116 4XZ -0.02521 0.00000 -0.00761 0.01503 0.00874 117 4YZ 0.00000 -0.05594 0.00000 0.00000 -0.00001 118 14 C 1S -0.00128 -0.02898 -0.00150 -0.00661 -0.01864 119 2S -0.06161 0.10605 0.05487 0.00207 0.17386 120 2PX 0.11692 0.00909 0.04139 -0.32192 -0.11781 121 2PY 0.07600 0.23201 0.25433 -0.13503 -0.26580 122 2PZ -0.09874 0.05498 -0.02228 -0.02844 0.20438 123 3S 0.02982 0.15631 -0.06709 0.17996 -0.41599 124 3PX -0.26225 -0.29919 -0.11658 0.46641 0.02246 125 3PY -0.00675 -0.05811 -0.45395 0.20894 0.29832 126 3PZ 0.26647 0.04651 -0.03118 0.08888 -0.27912 127 4XX -0.01728 0.00408 -0.00929 0.00927 -0.00358 128 4YY 0.00675 -0.01615 0.06055 -0.02069 -0.00120 129 4ZZ -0.00419 0.00576 -0.03640 0.00111 -0.00221 130 4XY 0.02668 0.01644 0.00701 -0.04965 0.02215 131 4XZ 0.00766 0.01009 -0.04521 0.02903 -0.00916 132 4YZ 0.01363 -0.00812 0.00144 -0.03010 0.01178 133 15 C 1S -0.00128 0.02898 -0.00150 -0.00661 -0.01865 134 2S -0.06161 -0.10605 0.05487 0.00207 0.17390 135 2PX 0.11692 -0.00909 0.04139 -0.32192 -0.11730 136 2PY -0.07599 0.23201 -0.25433 0.13503 0.26553 137 2PZ -0.09875 -0.05498 -0.02228 -0.02844 0.20436 138 3S 0.02982 -0.15631 -0.06709 0.17996 -0.41645 139 3PX -0.26225 0.29919 -0.11658 0.46641 0.02103 140 3PY 0.00675 -0.05810 0.45395 -0.20894 -0.29770 141 3PZ 0.26647 -0.04651 -0.03118 0.08888 -0.27922 142 4XX -0.01728 -0.00408 -0.00929 0.00927 -0.00356 143 4YY 0.00675 0.01615 0.06055 -0.02069 -0.00123 144 4ZZ -0.00419 -0.00576 -0.03640 0.00111 -0.00220 145 4XY -0.02668 0.01644 -0.00701 0.04965 -0.02216 146 4XZ 0.00766 -0.01009 -0.04521 0.02903 -0.00920 147 4YZ -0.01363 -0.00812 -0.00144 0.03010 -0.01178 148 16 H 1S -0.20297 0.00000 0.05591 -0.13303 0.02493 149 2S -0.31041 0.00000 0.01198 -0.18193 0.03677 150 17 H 1S 0.12374 -0.03046 -0.09320 -0.10078 -0.04262 151 2S 0.14495 0.03754 -0.02059 0.08141 -0.01065 152 18 H 1S 0.12374 0.03046 -0.09320 -0.10078 -0.04263 153 2S 0.14495 -0.03755 -0.02059 0.08141 -0.01086 154 19 H 1S -0.03597 0.00000 -0.02390 0.03720 -0.11834 155 2S -0.17463 0.00000 0.10287 -0.02307 0.03566 156 20 H 1S -0.04423 -0.05581 -0.19469 -0.11038 0.11271 157 2S 0.06351 -0.19526 0.05464 0.13528 0.00448 158 21 H 1S -0.04423 0.05581 -0.19469 -0.11038 0.11275 159 2S 0.06351 0.19526 0.05464 0.13528 0.00460 160 22 O 1S -0.00634 0.00755 -0.00013 0.00101 0.01187 161 2S -0.09696 -0.10962 0.01850 -0.12921 -0.06101 162 2PX 0.03372 0.01119 -0.00640 -0.08276 -0.02231 163 2PY -0.09234 -0.23141 0.12378 -0.15128 -0.10381 164 2PZ -0.12642 -0.04954 0.01008 -0.05586 0.06146 165 3S 0.55418 0.48914 -0.15859 0.51982 0.16345 166 3PX -0.06778 -0.23054 -0.04205 0.05167 0.04418 167 3PY 0.27947 0.10749 0.01179 0.13226 0.01049 168 3PZ -0.00939 0.20561 0.02898 -0.03809 0.00549 169 4XX -0.05855 -0.01888 -0.00349 -0.01969 0.03057 170 4YY 0.03828 0.00750 -0.00213 -0.01119 -0.01105 171 4ZZ -0.04829 -0.01876 -0.00002 -0.04091 -0.01492 172 4XY -0.02520 -0.05610 -0.00417 0.00700 -0.00345 173 4XZ -0.00614 -0.03306 0.00969 -0.03698 -0.02759 174 4YZ 0.02691 0.05485 -0.00297 0.00329 0.00523 175 23 O 1S -0.00634 -0.00755 -0.00013 0.00101 0.01188 176 2S -0.09696 0.10962 0.01850 -0.12921 -0.06105 177 2PX 0.03372 -0.01119 -0.00640 -0.08276 -0.02225 178 2PY 0.09234 -0.23141 -0.12378 0.15127 0.10366 179 2PZ -0.12642 0.04955 0.01007 -0.05585 0.06142 180 3S 0.55417 -0.48915 -0.15858 0.51982 0.16295 181 3PX -0.06778 0.23054 -0.04205 0.05167 0.04401 182 3PY -0.27947 0.10749 -0.01179 -0.13226 -0.01042 183 3PZ -0.00939 -0.20561 0.02898 -0.03810 0.00564 184 4XX -0.05855 0.01888 -0.00349 -0.01969 0.03051 185 4YY 0.03828 -0.00750 -0.00213 -0.01119 -0.01105 186 4ZZ -0.04829 0.01876 -0.00002 -0.04091 -0.01493 187 4XY 0.02520 -0.05610 0.00417 -0.00700 0.00346 188 4XZ -0.00614 0.03306 0.00969 -0.03698 -0.02752 189 4YZ -0.02691 0.05485 0.00297 -0.00329 -0.00524 76 77 78 79 80 V V V V V Eigenvalues -- 0.59594 0.61135 0.62248 0.63529 0.64069 1 1 C 1S 0.02263 -0.00181 -0.00967 -0.00477 0.03032 2 2S -0.03452 0.01497 0.11498 -0.05757 -0.00320 3 2PX 0.01132 -0.16714 -0.33037 -0.00353 0.15537 4 2PY -0.22100 -0.01930 -0.09608 0.18858 0.15415 5 2PZ -0.08626 -0.34551 -0.20282 -0.20932 -0.17440 6 3S 0.09955 0.21202 -0.37638 0.16988 0.24688 7 3PX -0.32787 0.08876 0.60679 0.14795 -0.24746 8 3PY 0.22661 0.24430 0.11036 0.00343 -0.21981 9 3PZ 0.15473 0.41043 0.17740 0.11514 0.37380 10 4XX -0.00582 0.01686 0.03464 0.00196 0.06841 11 4YY 0.06258 0.00695 0.00762 -0.04648 0.00453 12 4ZZ -0.02130 -0.01406 -0.03912 0.02121 -0.03179 13 4XY 0.00447 0.00203 -0.02647 -0.00876 -0.00780 14 4XZ -0.03159 0.00510 0.05714 -0.00422 -0.02203 15 4YZ -0.00604 0.00948 -0.01432 0.00541 -0.00259 16 2 C 1S -0.02262 0.00181 -0.00967 0.00476 0.03032 17 2S 0.03456 -0.01497 0.11498 0.05757 -0.00320 18 2PX -0.01112 0.16714 -0.33037 0.00353 0.15537 19 2PY -0.22097 -0.01930 0.09608 0.18858 -0.15414 20 2PZ 0.08650 0.34551 -0.20282 0.20933 -0.17439 21 3S -0.09964 -0.21202 -0.37639 -0.16988 0.24687 22 3PX 0.32765 -0.08876 0.60679 -0.14794 -0.24746 23 3PY 0.22658 0.24430 -0.11037 0.00343 0.21981 24 3PZ -0.15493 -0.41043 0.17740 -0.11515 0.37380 25 4XX 0.00584 -0.01686 0.03464 -0.00196 0.06841 26 4YY -0.06258 -0.00695 0.00762 0.04648 0.00453 27 4ZZ 0.02130 0.01406 -0.03912 -0.02121 -0.03179 28 4XY 0.00451 0.00203 0.02647 -0.00876 0.00780 29 4XZ 0.03157 -0.00510 0.05714 0.00422 -0.02203 30 4YZ -0.00608 0.00948 0.01432 0.00541 0.00259 31 3 C 1S -0.00853 -0.00740 0.01689 0.01752 -0.03041 32 2S 0.07022 -0.03989 -0.16911 -0.21723 0.23124 33 2PX -0.33653 0.20276 -0.18561 0.16063 0.20391 34 2PY -0.08058 0.04960 0.12020 0.20469 -0.09821 35 2PZ 0.07179 0.37756 -0.13886 -0.14263 0.00569 36 3S -0.33447 0.27300 0.68726 0.96443 -0.80591 37 3PX 0.45948 -0.36714 0.32177 -0.43948 -0.48540 38 3PY 0.22544 -0.30991 -0.41380 -0.66190 0.17050 39 3PZ 0.14708 -0.28143 0.10552 0.58308 -0.01790 40 4XX -0.01749 -0.00276 -0.01532 -0.00661 -0.04166 41 4YY 0.00733 -0.00563 -0.01969 -0.01401 0.02618 42 4ZZ 0.00517 0.00506 0.04402 0.03176 0.00087 43 4XY -0.02805 -0.01038 0.00247 -0.00498 -0.01801 44 4XZ -0.01318 0.00022 -0.03588 -0.01474 -0.00581 45 4YZ -0.02390 -0.02120 0.00458 -0.04387 0.00213 46 4 C 1S 0.00952 0.01754 -0.01420 -0.02937 0.00973 47 2S -0.04072 -0.16458 0.10697 0.36397 -0.03525 48 2PX -0.01612 -0.03377 0.15704 0.02622 -0.05613 49 2PY 0.01644 0.20708 0.00895 -0.35711 -0.23158 50 2PZ -0.03923 -0.08874 -0.37613 -0.43971 0.08317 51 3S 0.05990 0.41612 -0.02683 -1.34953 0.31519 52 3PX 0.18952 0.02718 -0.26493 -0.07952 0.12238 53 3PY -0.04892 -0.41968 0.18773 0.91494 0.38621 54 3PZ 0.23599 0.30303 0.70315 1.44914 -0.07646 55 4XX -0.01878 -0.04462 -0.02881 0.00969 -0.02936 56 4YY 0.00174 0.01979 0.03825 -0.02873 0.03378 57 4ZZ 0.02127 0.01764 0.00034 0.01417 0.01343 58 4XY -0.00333 -0.00096 0.01059 -0.00027 -0.01562 59 4XZ -0.00788 -0.00372 0.01070 0.01210 -0.01604 60 4YZ 0.00220 -0.00932 0.01999 0.00867 -0.00813 61 5 C 1S -0.00953 -0.01754 -0.01420 0.02937 0.00973 62 2S 0.04079 0.16458 0.10697 -0.36397 -0.03526 63 2PX 0.01607 0.03377 0.15703 -0.02621 -0.05613 64 2PY 0.01627 0.20708 -0.00895 -0.35712 0.23158 65 2PZ 0.03901 0.08874 -0.37613 0.43971 0.08318 66 3S -0.06032 -0.41612 -0.02682 1.34953 0.31521 67 3PX -0.18943 -0.02718 -0.26492 0.07951 0.12238 68 3PY -0.04866 -0.41967 -0.18773 0.91496 -0.38619 69 3PZ -0.23573 -0.30304 0.70315 -1.44914 -0.07649 70 4XX 0.01880 0.04462 -0.02881 -0.00969 -0.02936 71 4YY -0.00175 -0.01979 0.03825 0.02872 0.03379 72 4ZZ -0.02128 -0.01764 0.00034 -0.01417 0.01343 73 4XY -0.00332 -0.00096 -0.01059 -0.00027 0.01562 74 4XZ 0.00787 0.00372 0.01070 -0.01210 -0.01604 75 4YZ 0.00215 -0.00932 -0.01999 0.00867 0.00813 76 6 C 1S 0.00856 0.00740 0.01689 -0.01752 -0.03041 77 2S -0.07043 0.03989 -0.16911 0.21723 0.23124 78 2PX 0.33665 -0.20277 -0.18561 -0.16064 0.20391 79 2PY -0.08077 0.04960 -0.12020 0.20469 0.09822 80 2PZ -0.07187 -0.37756 -0.13886 0.14263 0.00569 81 3S 0.33502 -0.27299 0.68726 -0.96442 -0.80593 82 3PX -0.45971 0.36714 0.32177 0.43949 -0.48539 83 3PY 0.22572 -0.30991 0.41379 -0.66189 -0.17052 84 3PZ -0.14684 0.28143 0.10552 -0.58309 -0.01791 85 4XX 0.01746 0.00276 -0.01532 0.00661 -0.04166 86 4YY -0.00728 0.00563 -0.01969 0.01401 0.02618 87 4ZZ -0.00518 -0.00506 0.04402 -0.03176 0.00087 88 4XY -0.02805 -0.01038 -0.00247 -0.00498 0.01801 89 4XZ 0.01320 -0.00022 -0.03588 0.01474 -0.00581 90 4YZ -0.02389 -0.02120 -0.00458 -0.04387 -0.00213 91 7 H 1S 0.13110 0.00749 -0.06407 -0.06936 0.24773 92 2S 0.15948 0.07606 -0.12427 -0.10397 -0.03400 93 8 H 1S -0.13084 -0.00749 -0.06407 0.06935 0.24773 94 2S -0.15960 -0.07607 -0.12427 0.10397 -0.03400 95 9 H 1S 0.01766 -0.02870 0.02949 0.04078 -0.03177 96 2S -0.05565 0.07640 0.19685 0.22425 -0.07339 97 10 H 1S -0.07461 0.03005 -0.09940 -0.07672 -0.07805 98 2S -0.15866 0.09215 -0.17008 -0.31953 -0.01005 99 11 H 1S 0.07467 -0.03005 -0.09940 0.07673 -0.07804 100 2S 0.15868 -0.09215 -0.17008 0.31953 -0.01005 101 12 H 1S -0.01738 0.02870 0.02949 -0.04078 -0.03177 102 2S 0.05558 -0.07640 0.19685 -0.22425 -0.07340 103 13 C 1S -0.00001 0.00000 -0.00365 0.00000 0.00088 104 2S 0.00006 0.00000 0.07335 0.00000 -0.00422 105 2PX 0.00008 0.00000 -0.03059 0.00000 -0.08255 106 2PY 0.05315 -0.05684 0.00000 -0.06936 0.00000 107 2PZ -0.00001 0.00000 -0.01167 0.00000 0.01329 108 3S -0.00003 0.00000 -0.06534 0.00000 -0.03038 109 3PX -0.00009 0.00000 0.26018 -0.00001 0.51008 110 3PY 0.00104 0.06907 0.00000 0.22224 0.00000 111 3PZ -0.00003 0.00000 -0.13573 0.00000 -0.42147 112 4XX -0.00002 0.00000 0.00521 0.00000 -0.03481 113 4YY 0.00000 0.00000 -0.00319 0.00000 0.01216 114 4ZZ 0.00000 0.00000 0.00427 0.00000 0.02845 115 4XY -0.03361 -0.01366 0.00000 -0.01750 0.00000 116 4XZ 0.00000 0.00000 0.02921 0.00000 0.03744 117 4YZ 0.01516 -0.00212 0.00000 -0.00849 0.00000 118 14 C 1S -0.00976 0.01764 -0.00171 0.00885 0.01294 119 2S 0.03543 -0.36271 0.10973 -0.09835 0.09558 120 2PX 0.50717 0.13454 -0.16154 0.02107 -0.46531 121 2PY 0.27042 -0.35252 -0.12018 0.15957 0.13791 122 2PZ -0.02809 -0.01142 0.07300 -0.11140 0.00623 123 3S -0.45831 1.65238 -0.37065 0.31402 -0.35191 124 3PX -1.40368 -0.44023 0.39340 -0.27547 0.81045 125 3PY -0.61509 1.09426 0.25513 -0.41585 -0.11410 126 3PZ -0.09791 0.37704 -0.03683 0.21567 -0.04906 127 4XX 0.02732 0.00549 -0.02409 0.02744 -0.01470 128 4YY -0.02696 0.02993 -0.01301 -0.01762 0.02943 129 4ZZ 0.01358 -0.01991 0.01936 0.00867 -0.00862 130 4XY 0.01028 0.00375 -0.02645 0.00717 -0.03177 131 4XZ -0.03299 0.02653 0.00488 0.03047 -0.01589 132 4YZ 0.00606 -0.00914 0.01571 0.00000 0.02578 133 15 C 1S 0.00974 -0.01764 -0.00171 -0.00885 0.01294 134 2S -0.03525 0.36271 0.10973 0.09834 0.09558 135 2PX -0.50729 -0.13454 -0.16154 -0.02106 -0.46531 136 2PY 0.27069 -0.35252 0.12018 0.15957 -0.13790 137 2PZ 0.02830 0.01142 0.07300 0.11140 0.00623 138 3S 0.45789 -1.65238 -0.37065 -0.31401 -0.35192 139 3PX 1.40370 0.44023 0.39341 0.27545 0.81046 140 3PY -0.61539 1.09426 -0.25513 -0.41585 0.11409 141 3PZ 0.09763 -0.37703 -0.03684 -0.21567 -0.04907 142 4XX -0.02733 -0.00549 -0.02409 -0.02744 -0.01470 143 4YY 0.02696 -0.02993 -0.01301 0.01762 0.02943 144 4ZZ -0.01358 0.01991 0.01936 -0.00867 -0.00862 145 4XY 0.01025 0.00375 0.02645 0.00717 0.03177 146 4XZ 0.03298 -0.02653 0.00488 -0.03047 -0.01589 147 4YZ 0.00605 -0.00914 -0.01571 0.00000 -0.02578 148 16 H 1S 0.00001 0.00000 0.08297 0.00000 0.24798 149 2S 0.00002 0.00000 0.04515 0.00000 0.12212 150 17 H 1S -0.01240 0.11417 0.14083 -0.03947 0.08865 151 2S -0.20469 0.25683 0.09256 -0.13427 0.02141 152 18 H 1S 0.01236 -0.11417 0.14083 0.03946 0.08865 153 2S 0.20468 -0.25683 0.09256 0.13426 0.02141 154 19 H 1S -0.00006 0.00000 0.08121 0.00000 0.01895 155 2S 0.00002 0.00000 0.11132 0.00000 0.30239 156 20 H 1S 0.03373 -0.03742 -0.18724 -0.18257 -0.00285 157 2S 0.12721 0.03530 -0.17233 -0.29709 -0.06658 158 21 H 1S -0.03361 0.03742 -0.18724 0.18257 -0.00284 159 2S -0.12720 -0.03530 -0.17233 0.29709 -0.06658 160 22 O 1S 0.00919 0.00098 -0.00594 0.00312 -0.00260 161 2S -0.03714 0.07240 0.04638 -0.01907 -0.00555 162 2PX 0.05790 0.06499 -0.04374 0.01645 -0.10245 163 2PY 0.15472 0.00955 -0.12037 0.02217 -0.02933 164 2PZ -0.03910 -0.00798 0.00245 -0.00007 -0.00369 165 3S -0.49279 -0.38721 0.15215 -0.13318 0.22081 166 3PX -0.16613 -0.12401 0.12800 -0.11710 0.13831 167 3PY -0.06835 -0.12867 0.03105 0.00384 0.04375 168 3PZ 0.15107 0.04287 -0.07522 0.07249 -0.09265 169 4XX -0.06008 0.00050 0.04561 -0.04075 0.04404 170 4YY 0.00474 0.00599 0.00615 0.00472 -0.01154 171 4ZZ -0.00801 0.03400 0.00409 0.01126 -0.02025 172 4XY -0.01328 -0.02761 0.01595 -0.00703 0.01387 173 4XZ 0.06294 0.01307 -0.01951 0.00817 -0.02564 174 4YZ 0.01072 0.01422 0.00152 0.00704 -0.01248 175 23 O 1S -0.00917 -0.00098 -0.00594 -0.00312 -0.00260 176 2S 0.03707 -0.07240 0.04638 0.01907 -0.00555 177 2PX -0.05792 -0.06499 -0.04374 -0.01645 -0.10246 178 2PY 0.15483 0.00955 0.12037 0.02217 0.02933 179 2PZ 0.03916 0.00798 0.00245 0.00007 -0.00369 180 3S 0.49295 0.38721 0.15216 0.13317 0.22081 181 3PX 0.16617 0.12401 0.12800 0.11709 0.13832 182 3PY -0.06836 -0.12867 -0.03105 0.00384 -0.04376 183 3PZ -0.15106 -0.04287 -0.07522 -0.07249 -0.09266 184 4XX 0.06012 -0.00050 0.04561 0.04075 0.04404 185 4YY -0.00475 -0.00599 0.00615 -0.00472 -0.01154 186 4ZZ 0.00799 -0.03400 0.00409 -0.01126 -0.02025 187 4XY -0.01328 -0.02761 -0.01595 -0.00703 -0.01387 188 4XZ -0.06297 -0.01307 -0.01951 -0.00817 -0.02564 189 4YZ 0.01071 0.01422 -0.00152 0.00704 0.01248 81 82 83 84 85 V V V V V Eigenvalues -- 0.66717 0.67519 0.67874 0.71089 0.71145 1 1 C 1S -0.00785 0.04433 0.03732 0.00161 -0.03406 2 2S 0.06514 0.01692 -0.25036 -0.02559 0.06413 3 2PX -0.02666 0.07038 0.22600 0.12835 0.29127 4 2PY -0.11405 -0.15851 0.04887 -0.01814 0.15243 5 2PZ 0.18389 0.24959 -0.00316 0.04906 0.46696 6 3S -0.80925 -0.14082 0.44882 0.22082 0.11892 7 3PX 0.35196 -0.06830 -0.49038 -0.52631 -0.50789 8 3PY 0.28612 -0.13462 -0.44652 0.08649 0.43943 9 3PZ -0.47302 -0.41704 0.05560 -0.14595 -1.14084 10 4XX -0.03471 0.02691 0.02238 0.00023 -0.03229 11 4YY -0.00613 0.04491 -0.00438 -0.01043 -0.03421 12 4ZZ 0.02829 -0.00932 -0.01708 0.01684 0.03630 13 4XY -0.05761 -0.00085 0.00537 0.01131 -0.00763 14 4XZ 0.00800 -0.04676 -0.03172 -0.03182 0.00552 15 4YZ 0.04211 -0.00621 -0.00523 -0.00637 -0.01082 16 2 C 1S -0.00785 -0.04433 -0.03732 0.00161 0.03406 17 2S 0.06514 -0.01692 0.25036 -0.02559 -0.06413 18 2PX -0.02666 -0.07039 -0.22600 0.12836 -0.29126 19 2PY 0.11405 -0.15851 0.04887 0.01814 0.15243 20 2PZ 0.18390 -0.24959 0.00316 0.04907 -0.46696 21 3S -0.80925 0.14080 -0.44882 0.22082 -0.11892 22 3PX 0.35196 0.06831 0.49038 -0.52632 0.50788 23 3PY -0.28611 -0.13463 -0.44652 -0.08650 0.43942 24 3PZ -0.47302 0.41704 -0.05560 -0.14597 1.14084 25 4XX -0.03471 -0.02691 -0.02238 0.00023 0.03229 26 4YY -0.00613 -0.04491 0.00438 -0.01043 0.03421 27 4ZZ 0.02829 0.00932 0.01708 0.01684 -0.03630 28 4XY 0.05761 -0.00085 0.00537 -0.01131 -0.00763 29 4XZ 0.00800 0.04677 0.03172 -0.03182 -0.00552 30 4YZ -0.04211 -0.00621 -0.00523 0.00637 -0.01082 31 3 C 1S -0.00841 -0.00598 0.02771 0.00368 -0.00445 32 2S -0.00327 -0.06460 -0.23190 0.07632 0.00578 33 2PX -0.48242 -0.25913 -0.20413 -0.12752 0.23843 34 2PY 0.18530 0.19362 0.15927 -0.06384 -0.04580 35 2PZ 0.10621 0.08633 0.16732 -0.60575 0.08020 36 3S 0.01488 0.26526 1.38486 -0.37243 0.00387 37 3PX 1.30808 0.41993 0.30975 0.38158 -0.91086 38 3PY -0.64599 -0.59861 -0.53188 0.28098 -0.01940 39 3PZ -0.23650 -0.08883 -0.44443 1.64094 0.03149 40 4XX -0.01738 -0.02794 0.00791 -0.00992 -0.01972 41 4YY 0.04877 -0.00922 -0.00596 -0.01543 -0.00053 42 4ZZ -0.04022 0.03521 0.02341 0.03180 0.01855 43 4XY -0.01670 0.00295 0.00188 -0.02115 -0.00915 44 4XZ -0.00984 0.01800 -0.00138 0.01560 -0.02381 45 4YZ 0.00232 -0.00787 0.00116 -0.00086 -0.00564 46 4 C 1S 0.01409 -0.01054 0.01217 -0.01734 0.00632 47 2S -0.03364 0.18509 -0.05964 0.06023 -0.00923 48 2PX -0.06141 -0.04873 0.03345 -0.07193 0.04903 49 2PY -0.20521 -0.25482 0.43758 0.22492 0.13911 50 2PZ 0.08852 -0.10794 -0.32674 -0.11372 -0.07007 51 3S 0.17690 -0.70986 0.40764 -0.77962 0.10693 52 3PX -0.02908 0.08669 -0.07292 0.01650 -0.01586 53 3PY 0.39339 0.94608 -0.83532 -0.51049 -0.29328 54 3PZ -0.11320 0.73141 0.62356 0.47211 0.38697 55 4XX -0.01486 -0.00296 -0.01571 0.03210 -0.01305 56 4YY 0.02249 -0.02064 0.04101 -0.00820 0.01243 57 4ZZ 0.00313 0.02964 -0.01545 -0.05401 0.01208 58 4XY 0.00133 -0.00139 -0.00015 -0.02162 -0.00356 59 4XZ -0.00655 -0.03356 -0.00079 -0.02361 -0.01525 60 4YZ 0.03080 -0.00807 -0.00358 0.00348 -0.00229 61 5 C 1S 0.01409 0.01054 -0.01217 -0.01734 -0.00632 62 2S -0.03364 -0.18509 0.05964 0.06022 0.00923 63 2PX -0.06142 0.04873 -0.03345 -0.07193 -0.04903 64 2PY 0.20521 -0.25482 0.43758 -0.22492 0.13910 65 2PZ 0.08852 0.10794 0.32675 -0.11372 0.07006 66 3S 0.17689 0.70987 -0.40764 -0.77962 -0.10694 67 3PX -0.02907 -0.08670 0.07293 0.01650 0.01586 68 3PY -0.39340 0.94608 -0.83532 0.51050 -0.29327 69 3PZ -0.11318 -0.73140 -0.62357 0.47211 -0.38696 70 4XX -0.01486 0.00296 0.01571 0.03210 0.01305 71 4YY 0.02249 0.02064 -0.04101 -0.00820 -0.01243 72 4ZZ 0.00313 -0.02964 0.01545 -0.05401 -0.01208 73 4XY -0.00133 -0.00139 -0.00015 0.02162 -0.00356 74 4XZ -0.00655 0.03356 0.00079 -0.02361 0.01525 75 4YZ -0.03080 -0.00807 -0.00358 -0.00348 -0.00229 76 6 C 1S -0.00841 0.00598 -0.02771 0.00368 0.00445 77 2S -0.00327 0.06460 0.23190 0.07632 -0.00578 78 2PX -0.48242 0.25912 0.20413 -0.12752 -0.23844 79 2PY -0.18530 0.19362 0.15927 0.06385 -0.04580 80 2PZ 0.10622 -0.08633 -0.16732 -0.60575 -0.08021 81 3S 0.01489 -0.26526 -1.38486 -0.37243 -0.00388 82 3PX 1.30809 -0.41991 -0.30974 0.38156 0.91087 83 3PY 0.64601 -0.59860 -0.53188 -0.28100 -0.01940 84 3PZ -0.23650 0.08883 0.44443 1.64094 -0.03146 85 4XX -0.01738 0.02794 -0.00791 -0.00992 0.01972 86 4YY 0.04877 0.00923 0.00596 -0.01543 0.00053 87 4ZZ -0.04022 -0.03521 -0.02341 0.03180 -0.01855 88 4XY 0.01670 0.00295 0.00188 0.02115 -0.00915 89 4XZ -0.00984 -0.01800 0.00138 0.01560 0.02381 90 4YZ -0.00232 -0.00787 0.00116 0.00086 -0.00564 91 7 H 1S 0.04419 0.17054 0.07807 0.09530 -0.13930 92 2S -0.19621 -0.21015 -0.14688 0.17017 0.18645 93 8 H 1S 0.04420 -0.17054 -0.07807 0.09529 0.13930 94 2S -0.19622 0.21015 0.14688 0.17017 -0.18644 95 9 H 1S 0.11944 -0.13050 0.18524 -0.06901 0.02028 96 2S 0.10980 0.14832 0.19113 -0.01974 0.03190 97 10 H 1S 0.04685 -0.24023 0.02400 -0.18972 -0.03861 98 2S -0.04539 -0.24130 0.04359 0.04171 -0.00033 99 11 H 1S 0.04685 0.24023 -0.02400 -0.18972 0.03861 100 2S -0.04540 0.24130 -0.04359 0.04171 0.00033 101 12 H 1S 0.11943 0.13050 -0.18524 -0.06901 -0.02029 102 2S 0.10981 -0.14831 -0.19113 -0.01975 -0.03190 103 13 C 1S 0.01391 0.00000 0.00000 0.01755 0.00000 104 2S 0.07727 0.00000 0.00000 0.02360 0.00000 105 2PX -0.01390 0.00000 0.00000 -0.15482 0.00000 106 2PY 0.00000 -0.16179 -0.02950 0.00000 -0.03145 107 2PZ 0.19842 0.00000 0.00000 -0.09104 0.00000 108 3S -0.34734 0.00000 0.00000 -0.21522 0.00000 109 3PX 0.07278 0.00000 0.00000 0.51601 0.00000 110 3PY 0.00000 0.26638 0.05348 0.00000 0.22417 111 3PZ -0.62831 -0.00001 0.00000 0.14653 0.00000 112 4XX 0.00536 0.00000 0.00000 0.03032 0.00000 113 4YY 0.00570 0.00000 0.00000 0.01255 0.00000 114 4ZZ 0.02153 0.00000 0.00000 -0.00890 0.00000 115 4XY 0.00000 0.02136 0.01233 0.00000 -0.03132 116 4XZ 0.02232 0.00000 0.00000 0.00733 0.00000 117 4YZ 0.00000 -0.01159 0.00934 0.00000 -0.00575 118 14 C 1S 0.01385 0.01364 0.00944 0.01156 -0.01187 119 2S -0.01949 -0.08942 -0.01244 -0.09644 -0.11120 120 2PX -0.06817 -0.01262 -0.28414 -0.01646 0.20746 121 2PY 0.23477 -0.35494 0.16439 0.23157 -0.13773 122 2PZ -0.09984 0.05565 -0.10175 -0.05169 -0.14597 123 3S 0.69534 0.57767 -0.23303 1.00557 1.14212 124 3PX 0.00410 0.27789 1.04087 0.32493 -1.15575 125 3PY -0.66764 1.16389 -0.48425 -0.58763 0.21150 126 3PZ 0.42340 -0.14620 0.04613 0.17175 0.72514 127 4XX 0.02428 -0.04289 0.00749 0.04058 0.04877 128 4YY 0.02692 0.02914 -0.01663 0.01937 0.01037 129 4ZZ -0.00251 0.01891 -0.00154 -0.02307 -0.01675 130 4XY -0.00224 0.01388 -0.00911 -0.03406 0.00153 131 4XZ 0.01667 0.00631 0.01370 0.02099 0.01579 132 4YZ 0.02780 0.00550 0.00174 -0.01368 -0.01187 133 15 C 1S 0.01385 -0.01364 -0.00944 0.01156 0.01187 134 2S -0.01949 0.08942 0.01244 -0.09644 0.11119 135 2PX -0.06818 0.01262 0.28414 -0.01645 -0.20746 136 2PY -0.23477 -0.35494 0.16439 -0.23157 -0.13773 137 2PZ -0.09984 -0.05566 0.10175 -0.05169 0.14597 138 3S 0.69535 -0.57766 0.23304 1.00559 -1.14210 139 3PX 0.00411 -0.27788 -1.04087 0.32490 1.15576 140 3PY 0.66762 1.16390 -0.48425 0.58763 0.21152 141 3PZ 0.42340 0.14621 -0.04613 0.17177 -0.72513 142 4XX 0.02428 0.04289 -0.00749 0.04059 -0.04877 143 4YY 0.02692 -0.02914 0.01663 0.01937 -0.01037 144 4ZZ -0.00251 -0.01891 0.00154 -0.02307 0.01675 145 4XY 0.00224 0.01388 -0.00911 0.03406 0.00153 146 4XZ 0.01667 -0.00631 -0.01369 0.02099 -0.01579 147 4YZ -0.02780 0.00550 0.00174 0.01368 -0.01187 148 16 H 1S 0.18779 0.00000 0.00000 0.04712 0.00000 149 2S 0.36066 0.00000 0.00000 -0.01414 0.00000 150 17 H 1S 0.13546 0.17644 -0.02072 0.00562 -0.14330 151 2S -0.04020 0.01454 -0.04361 -0.00398 0.23616 152 18 H 1S 0.13546 -0.17643 0.02072 0.00562 0.14330 153 2S -0.04020 -0.01454 0.04361 -0.00398 -0.23617 154 19 H 1S 0.05953 0.00000 0.00000 0.16233 0.00000 155 2S -0.02123 0.00000 0.00000 0.25188 0.00000 156 20 H 1S 0.11345 -0.02486 0.06929 0.00917 -0.00957 157 2S -0.00337 -0.26655 0.04344 -0.15232 -0.07768 158 21 H 1S 0.11345 0.02486 -0.06929 0.00917 0.00957 159 2S -0.00337 0.26655 -0.04344 -0.15232 0.07768 160 22 O 1S -0.00031 -0.00950 -0.00337 -0.00100 0.01396 161 2S 0.17202 -0.01247 -0.09893 0.07942 0.00708 162 2PX 0.10956 -0.08422 -0.09219 -0.02837 0.07660 163 2PY -0.03612 -0.09767 0.00988 0.07226 0.05673 164 2PZ 0.13697 -0.14178 -0.06662 0.00099 0.08473 165 3S -0.53450 0.37234 0.50490 -0.24555 -0.66182 166 3PX -0.17049 0.15673 0.12824 -0.12026 -0.36509 167 3PY 0.04584 0.02136 0.05841 0.01841 -0.12324 168 3PZ 0.00982 0.03935 -0.05198 -0.04043 0.11249 169 4XX 0.01989 0.02808 -0.01738 -0.00219 -0.04525 170 4YY 0.05153 -0.02542 -0.02260 0.02993 0.00344 171 4ZZ 0.06024 -0.00769 -0.03401 0.02077 0.03602 172 4XY 0.01526 -0.02513 0.00370 0.00105 -0.02068 173 4XZ -0.00644 -0.00065 -0.01095 0.00530 0.01574 174 4YZ 0.00766 0.01209 -0.01946 0.00520 0.01687 175 23 O 1S -0.00031 0.00950 0.00337 -0.00100 -0.01396 176 2S 0.17202 0.01247 0.09893 0.07942 -0.00708 177 2PX 0.10956 0.08422 0.09219 -0.02837 -0.07660 178 2PY 0.03612 -0.09767 0.00988 -0.07226 0.05673 179 2PZ 0.13697 0.14178 0.06662 0.00100 -0.08473 180 3S -0.53449 -0.37235 -0.50490 -0.24556 0.66181 181 3PX -0.17048 -0.15673 -0.12824 -0.12027 0.36508 182 3PY -0.04584 0.02136 0.05841 -0.01841 -0.12324 183 3PZ 0.00982 -0.03935 0.05198 -0.04043 -0.11249 184 4XX 0.01989 -0.02808 0.01738 -0.00219 0.04525 185 4YY 0.05153 0.02542 0.02260 0.02993 -0.00344 186 4ZZ 0.06024 0.00769 0.03401 0.02077 -0.03602 187 4XY -0.01526 -0.02514 0.00370 -0.00105 -0.02068 188 4XZ -0.00644 0.00065 0.01095 0.00530 -0.01574 189 4YZ -0.00766 0.01209 -0.01946 -0.00520 0.01687 86 87 88 89 90 V V V V V Eigenvalues -- 0.76820 0.78471 0.80790 0.81104 0.82511 1 1 C 1S -0.00540 0.00261 -0.03799 0.01199 -0.00135 2 2S -0.31425 0.06610 0.06215 0.25944 0.18394 3 2PX 0.10623 -0.03549 0.23677 -0.14761 -0.06634 4 2PY -0.05360 -0.09494 0.47648 -0.00978 -0.03000 5 2PZ -0.18612 -0.03643 -0.24583 -0.08119 -0.04574 6 3S 0.04125 -0.59716 -0.22749 -0.38740 -0.32928 7 3PX -0.15495 0.08517 -0.50685 0.11120 0.09831 8 3PY 0.24633 0.43461 -1.12015 0.14288 0.07280 9 3PZ 0.23691 0.06136 0.92475 0.03440 0.02231 10 4XX 0.01813 0.01806 0.02546 0.03126 0.00578 11 4YY -0.04610 -0.01368 -0.09632 0.02306 0.01831 12 4ZZ -0.02474 0.00190 0.02835 -0.00262 -0.00400 13 4XY -0.05095 -0.05612 0.02138 -0.01299 0.00311 14 4XZ 0.04135 -0.01227 0.01672 -0.02525 -0.00107 15 4YZ 0.00494 0.02298 -0.00729 -0.02031 -0.01965 16 2 C 1S -0.00540 0.00261 0.03799 0.01199 -0.00135 17 2S -0.31425 0.06610 -0.06214 0.25943 0.18394 18 2PX 0.10623 -0.03549 -0.23678 -0.14760 -0.06635 19 2PY 0.05361 0.09494 0.47648 0.00977 0.03000 20 2PZ -0.18612 -0.03643 0.24583 -0.08120 -0.04574 21 3S 0.04125 -0.59717 0.22748 -0.38740 -0.32930 22 3PX -0.15496 0.08517 0.50685 0.11118 0.09833 23 3PY -0.24633 -0.43461 -1.12015 -0.14284 -0.07279 24 3PZ 0.23690 0.06136 -0.92475 0.03442 0.02231 25 4XX 0.01813 0.01806 -0.02546 0.03126 0.00578 26 4YY -0.04610 -0.01368 0.09633 0.02306 0.01831 27 4ZZ -0.02474 0.00190 -0.02835 -0.00262 -0.00400 28 4XY 0.05095 0.05612 0.02138 0.01298 -0.00311 29 4XZ 0.04135 -0.01227 -0.01672 -0.02525 -0.00107 30 4YZ -0.00494 -0.02298 -0.00729 0.02031 0.01965 31 3 C 1S -0.00087 0.00525 0.01042 0.00450 -0.00581 32 2S -0.10676 0.05378 0.04147 0.11930 0.06303 33 2PX -0.11576 -0.06645 -0.34255 -0.05460 -0.08160 34 2PY 0.14806 0.05311 -0.01294 -0.16750 -0.04035 35 2PZ -0.02690 0.19936 -0.18718 -0.08925 0.00646 36 3S -0.28239 0.06036 -0.13269 -0.13782 0.18886 37 3PX 0.62354 0.36149 1.44752 0.35333 0.19203 38 3PY -0.09589 -0.15819 -0.03289 0.42492 -0.07379 39 3PZ 0.12303 -0.55088 0.90700 0.48119 0.21583 40 4XX -0.07505 0.00942 0.01319 0.03680 0.03373 41 4YY 0.04053 -0.01447 0.01046 -0.01410 -0.01504 42 4ZZ 0.00473 0.02909 -0.00840 0.00051 -0.00995 43 4XY -0.00157 -0.03375 -0.03484 -0.01623 -0.00722 44 4XZ 0.02020 0.05736 -0.00612 -0.01152 0.00939 45 4YZ 0.01088 0.02087 0.02208 0.00435 -0.00342 46 4 C 1S -0.00302 -0.00231 0.00137 0.01425 0.01601 47 2S -0.13000 0.05424 0.02649 0.21312 0.02644 48 2PX 0.07941 0.06854 0.05074 -0.14862 0.21756 49 2PY -0.04427 -0.06117 0.03118 0.06122 -0.02471 50 2PZ -0.03010 0.06355 0.04028 0.02585 0.00377 51 3S 0.42981 0.26342 -0.31131 -0.77295 -0.35645 52 3PX -0.36984 -0.30576 -0.23391 0.08924 -0.42015 53 3PY 0.29135 0.21468 -0.48192 -0.42565 -0.17250 54 3PZ 0.26888 -0.20387 -0.14209 -0.16612 -0.04967 55 4XX -0.02621 -0.00970 0.02952 0.06045 0.04725 56 4YY 0.01129 0.02813 0.00639 -0.00798 -0.02143 57 4ZZ 0.00718 -0.00017 -0.03930 -0.00861 -0.01437 58 4XY 0.05685 0.01672 -0.00263 0.08824 0.01333 59 4XZ -0.01047 -0.05048 -0.03289 0.04041 -0.01271 60 4YZ 0.02389 -0.03189 0.00082 -0.00578 0.00829 61 5 C 1S -0.00302 -0.00231 -0.00137 0.01425 0.01601 62 2S -0.13000 0.05423 -0.02649 0.21312 0.02644 63 2PX 0.07941 0.06854 -0.05074 -0.14861 0.21757 64 2PY 0.04427 0.06117 0.03118 -0.06122 0.02471 65 2PZ -0.03009 0.06355 -0.04028 0.02585 0.00376 66 3S 0.42981 0.26342 0.31129 -0.77296 -0.35645 67 3PX -0.36983 -0.30576 0.23391 0.08921 -0.42018 68 3PY -0.29135 -0.21467 -0.48191 0.42565 0.17252 69 3PZ 0.26888 -0.20388 0.14208 -0.16612 -0.04965 70 4XX -0.02621 -0.00970 -0.02952 0.06045 0.04725 71 4YY 0.01129 0.02813 -0.00640 -0.00799 -0.02143 72 4ZZ 0.00718 -0.00017 0.03930 -0.00861 -0.01438 73 4XY -0.05685 -0.01671 -0.00263 -0.08824 -0.01333 74 4XZ -0.01047 -0.05048 0.03289 0.04040 -0.01271 75 4YZ -0.02389 0.03189 0.00082 0.00578 -0.00829 76 6 C 1S -0.00087 0.00525 -0.01042 0.00450 -0.00581 77 2S -0.10676 0.05378 -0.04147 0.11930 0.06303 78 2PX -0.11576 -0.06645 0.34255 -0.05461 -0.08160 79 2PY -0.14806 -0.05311 -0.01293 0.16750 0.04035 80 2PZ -0.02690 0.19935 0.18718 -0.08925 0.00645 81 3S -0.28239 0.06036 0.13269 -0.13782 0.18885 82 3PX 0.62353 0.36149 -1.44751 0.35338 0.19204 83 3PY 0.09590 0.15819 -0.03290 -0.42491 0.07378 84 3PZ 0.12302 -0.55088 -0.90699 0.48120 0.21586 85 4XX -0.07505 0.00942 -0.01319 0.03680 0.03373 86 4YY 0.04053 -0.01447 -0.01046 -0.01410 -0.01505 87 4ZZ 0.00473 0.02909 0.00840 0.00051 -0.00995 88 4XY 0.00157 0.03375 -0.03484 0.01623 0.00722 89 4XZ 0.02020 0.05736 0.00612 -0.01152 0.00939 90 4YZ -0.01088 -0.02087 0.02208 -0.00435 0.00342 91 7 H 1S 0.11184 0.25462 -0.24934 0.09635 -0.03250 92 2S 0.03713 -0.02970 0.21275 0.01965 0.08688 93 8 H 1S 0.11184 0.25462 0.24935 0.09634 -0.03250 94 2S 0.03713 -0.02970 -0.21274 0.01965 0.08687 95 9 H 1S 0.01477 -0.04842 0.05534 0.01637 -0.01138 96 2S -0.10283 0.16540 0.01921 -0.14147 0.07213 97 10 H 1S -0.02335 -0.09409 -0.05677 0.40686 0.16070 98 2S -0.12737 0.30620 0.31802 -0.15836 0.21636 99 11 H 1S -0.02335 -0.09409 0.05677 0.40685 0.16070 100 2S -0.12737 0.30620 -0.31801 -0.15834 0.21637 101 12 H 1S 0.01477 -0.04842 -0.05534 0.01637 -0.01138 102 2S -0.10283 0.16540 -0.01921 -0.14146 0.07213 103 13 C 1S -0.03433 0.03555 0.00000 -0.01179 -0.00930 104 2S -0.24086 -0.01915 0.00001 0.47375 0.44277 105 2PX -0.01518 -0.13449 0.00000 0.30016 -0.49725 106 2PY 0.00000 0.00000 -0.09099 0.00000 0.00000 107 2PZ 0.02371 -0.18580 0.00000 0.48900 -0.44406 108 3S 0.71123 -0.17301 -0.00001 -0.81065 -0.82293 109 3PX -0.04243 0.70164 -0.00001 -0.57316 1.20873 110 3PY 0.00000 0.00000 0.21997 0.00000 0.00000 111 3PZ 0.02506 0.53573 -0.00001 -1.08567 0.90000 112 4XX -0.02046 0.11004 0.00000 0.02713 -0.14297 113 4YY 0.04122 0.00573 0.00000 0.08028 0.07720 114 4ZZ -0.06683 -0.07468 0.00000 -0.05380 0.11045 115 4XY 0.00000 0.00000 -0.00384 0.00000 0.00000 116 4XZ -0.03122 0.03743 0.00000 0.02350 -0.00302 117 4YZ 0.00000 0.00000 -0.00176 0.00000 0.00000 118 14 C 1S -0.01488 -0.01420 -0.01305 -0.00878 0.00522 119 2S -0.30045 0.09451 -0.05965 0.23186 0.12183 120 2PX -0.15059 0.10529 0.14352 -0.10096 -0.01513 121 2PY 0.02782 -0.05664 -0.25275 0.06032 0.08879 122 2PZ -0.07973 0.12749 -0.01307 -0.01247 0.14257 123 3S 0.99533 -0.07507 0.15849 0.00587 0.02576 124 3PX 0.14304 -0.25014 -1.05666 0.52030 0.10410 125 3PY -0.36718 -0.10270 1.56437 -0.06748 -0.21839 126 3PZ 0.25309 -0.29575 -0.18041 0.16023 -0.42413 127 4XX 0.05343 0.01428 -0.03655 0.00313 -0.01079 128 4YY -0.01902 0.03928 0.02013 0.04850 0.03753 129 4ZZ -0.06917 -0.06012 -0.00200 -0.03424 -0.00295 130 4XY 0.03418 -0.03115 0.01616 0.00180 0.02760 131 4XZ -0.01113 0.01869 -0.02258 0.01997 0.01916 132 4YZ -0.01541 -0.03701 0.00247 -0.07824 -0.07284 133 15 C 1S -0.01488 -0.01420 0.01305 -0.00878 0.00522 134 2S -0.30045 0.09451 0.05965 0.23186 0.12184 135 2PX -0.15059 0.10528 -0.14352 -0.10096 -0.01512 136 2PY -0.02782 0.05664 -0.25275 -0.06031 -0.08879 137 2PZ -0.07973 0.12749 0.01307 -0.01246 0.14257 138 3S 0.99534 -0.07507 -0.15849 0.00587 0.02575 139 3PX 0.14304 -0.25014 1.05667 0.52027 0.10409 140 3PY 0.36718 0.10270 1.56437 0.06744 0.21838 141 3PZ 0.25309 -0.29575 0.18042 0.16022 -0.42414 142 4XX 0.05343 0.01428 0.03655 0.00313 -0.01079 143 4YY -0.01902 0.03928 -0.02013 0.04850 0.03753 144 4ZZ -0.06917 -0.06012 0.00200 -0.03424 -0.00295 145 4XY -0.03418 0.03115 0.01616 -0.00180 -0.02760 146 4XZ -0.01113 0.01869 0.02258 0.01997 0.01916 147 4YZ 0.01541 0.03701 0.00247 0.07824 0.07284 148 16 H 1S -0.35404 -0.09125 0.00000 -0.34917 0.32909 149 2S 0.07033 -0.07640 0.00001 1.12765 -0.87979 150 17 H 1S -0.26257 -0.37070 -0.00232 -0.18027 -0.18797 151 2S 0.08854 0.10198 0.18115 0.40045 -0.07118 152 18 H 1S -0.26257 -0.37069 0.00232 -0.18027 -0.18797 153 2S 0.08854 0.10198 -0.18115 0.40046 -0.07118 154 19 H 1S -0.31418 0.61313 0.00000 0.05614 -0.58452 155 2S -0.07357 0.05141 0.00000 -0.39081 1.70509 156 20 H 1S -0.21140 -0.00701 0.23345 -0.06816 0.19297 157 2S -0.28690 -0.22546 -0.04595 0.45259 -0.19276 158 21 H 1S -0.21140 -0.00701 -0.23345 -0.06815 0.19297 159 2S -0.28690 -0.22546 0.04596 0.45258 -0.19277 160 22 O 1S 0.01871 -0.00069 0.00103 0.00012 0.00085 161 2S -0.24364 0.10496 -0.08981 0.04125 0.05523 162 2PX 0.15009 -0.18810 -0.04023 -0.00268 0.06298 163 2PY 0.19016 -0.02633 0.00570 0.04361 0.04379 164 2PZ 0.03229 0.04814 -0.06592 -0.04424 0.06227 165 3S -0.04269 -0.20251 0.03424 0.14190 0.05486 166 3PX -0.27233 0.05318 0.00188 0.13391 -0.08820 167 3PY -0.23525 0.03897 -0.12688 0.00943 0.01988 168 3PZ -0.01926 -0.05673 0.12716 0.08798 -0.11949 169 4XX -0.08479 0.00777 -0.01809 0.03041 0.06420 170 4YY -0.08833 0.03578 -0.04535 -0.01456 -0.00768 171 4ZZ -0.03350 0.05441 -0.01611 0.02619 -0.00810 172 4XY 0.00541 0.01520 -0.02909 -0.01141 -0.06490 173 4XZ -0.00728 -0.01585 0.02476 -0.04171 -0.02506 174 4YZ 0.00372 0.01722 0.00744 0.03506 -0.00832 175 23 O 1S 0.01871 -0.00069 -0.00103 0.00012 0.00085 176 2S -0.24364 0.10496 0.08981 0.04125 0.05524 177 2PX 0.15009 -0.18810 0.04023 -0.00268 0.06298 178 2PY -0.19016 0.02633 0.00570 -0.04361 -0.04379 179 2PZ 0.03229 0.04814 0.06592 -0.04424 0.06227 180 3S -0.04269 -0.20251 -0.03424 0.14190 0.05486 181 3PX -0.27233 0.05318 -0.00188 0.13391 -0.08820 182 3PY 0.23525 -0.03897 -0.12688 -0.00943 -0.01988 183 3PZ -0.01926 -0.05673 -0.12716 0.08799 -0.11949 184 4XX -0.08479 0.00777 0.01809 0.03041 0.06420 185 4YY -0.08833 0.03578 0.04535 -0.01456 -0.00768 186 4ZZ -0.03350 0.05441 0.01611 0.02619 -0.00810 187 4XY -0.00541 -0.01520 -0.02909 0.01141 0.06490 188 4XZ -0.00728 -0.01585 -0.02476 -0.04171 -0.02506 189 4YZ -0.00372 -0.01722 0.00744 -0.03506 0.00832 91 92 93 94 95 V V V V V Eigenvalues -- 0.83162 0.84536 0.84833 0.85255 0.86464 1 1 C 1S 0.01964 -0.01832 0.00676 -0.00066 -0.02844 2 2S 0.04782 0.14823 -0.17127 -0.37278 0.38811 3 2PX -0.42960 0.35067 0.10708 -0.02367 0.40836 4 2PY -0.04519 -0.43263 -0.22831 0.15448 -0.30278 5 2PZ 0.13192 -0.19520 -0.14275 -0.05972 -0.22665 6 3S -0.99258 1.18559 1.46078 0.95812 -0.96882 7 3PX 2.17707 -1.36305 -1.22853 0.19810 -1.00817 8 3PY 0.22870 2.26317 0.52407 -0.65585 0.75469 9 3PZ -0.51543 1.00939 0.72662 -0.07183 0.56362 10 4XX -0.01207 -0.01965 -0.01135 -0.05596 0.00274 11 4YY 0.00871 0.09301 0.04023 -0.01315 0.01619 12 4ZZ -0.00376 -0.01063 -0.00603 0.01477 0.02429 13 4XY -0.01143 0.00222 -0.01119 0.00649 0.07527 14 4XZ -0.00307 0.01612 -0.01176 0.00629 0.04433 15 4YZ 0.00958 0.00241 0.00239 -0.00519 -0.04975 16 2 C 1S -0.01964 0.01832 -0.00676 -0.00066 -0.02844 17 2S -0.04782 -0.14824 0.17126 -0.37279 0.38811 18 2PX 0.42960 -0.35067 -0.10708 -0.02367 0.40836 19 2PY -0.04519 -0.43263 -0.22831 -0.15447 0.30279 20 2PZ -0.13192 0.19520 0.14274 -0.05973 -0.22665 21 3S 0.99257 -1.18559 -1.46075 0.95817 -0.96882 22 3PX -2.17707 1.36304 1.22854 0.19806 -1.00817 23 3PY 0.22869 2.26317 0.52410 0.65582 -0.75471 24 3PZ 0.51544 -1.00938 -0.72662 -0.07181 0.56362 25 4XX 0.01207 0.01965 0.01135 -0.05596 0.00274 26 4YY -0.00871 -0.09301 -0.04023 -0.01315 0.01619 27 4ZZ 0.00376 0.01063 0.00603 0.01477 0.02430 28 4XY -0.01143 0.00222 -0.01119 -0.00649 -0.07527 29 4XZ 0.00307 -0.01612 0.01176 0.00629 0.04433 30 4YZ 0.00958 0.00241 0.00239 0.00519 0.04975 31 3 C 1S -0.00206 -0.00801 -0.02267 -0.01140 0.01316 32 2S 0.03468 -0.06582 0.07026 -0.12390 -0.09848 33 2PX 0.01386 0.05406 -0.05516 0.10889 -0.00882 34 2PY -0.10968 0.17391 0.32015 0.24675 -0.17474 35 2PZ -0.44445 -0.25896 0.01345 -0.08934 0.01095 36 3S -0.67353 0.94460 0.61597 0.17416 -0.14097 37 3PX -0.39524 -0.43450 0.82818 -0.50698 0.10940 38 3PY 0.70398 -1.02633 -1.37287 -0.71081 0.77277 39 3PZ 2.47744 1.09264 -0.26007 0.22664 0.03647 40 4XX -0.03400 -0.00141 0.03593 -0.00388 -0.01842 41 4YY -0.01677 0.00336 -0.02863 0.02972 0.02789 42 4ZZ 0.03580 0.00323 0.00170 -0.04865 -0.02595 43 4XY 0.02055 -0.01956 -0.01388 0.03321 0.00814 44 4XZ 0.01967 -0.01037 -0.02170 -0.00564 -0.00056 45 4YZ -0.02532 0.02134 0.00201 -0.02293 -0.01020 46 4 C 1S 0.00157 -0.01363 -0.01633 0.00600 0.01254 47 2S 0.02819 0.09761 0.06931 -0.29116 -0.13014 48 2PX 0.12697 -0.42590 0.55073 -0.32226 0.18180 49 2PY 0.33371 0.13751 -0.01921 -0.07261 -0.10163 50 2PZ -0.23420 -0.05086 0.14520 -0.07564 -0.12675 51 3S -0.18397 -0.66214 -0.36414 0.37371 0.39213 52 3PX -0.43304 1.26136 -1.79386 0.64660 -0.39296 53 3PY -1.77226 -0.67628 0.28996 0.24346 0.12748 54 3PZ 1.42895 0.61580 -0.32550 0.45999 0.15079 55 4XX 0.00175 0.00391 -0.01085 -0.01347 0.00584 56 4YY 0.03144 0.01591 0.00098 -0.03231 -0.01562 57 4ZZ -0.03018 -0.03723 -0.00831 0.00186 0.01093 58 4XY -0.00638 0.01362 -0.01046 0.04323 -0.01912 59 4XZ -0.02631 0.03390 -0.01025 0.05970 -0.01763 60 4YZ 0.01123 0.00060 -0.01373 0.08293 0.04907 61 5 C 1S -0.00157 0.01363 0.01633 0.00600 0.01254 62 2S -0.02819 -0.09761 -0.06932 -0.29116 -0.13014 63 2PX -0.12697 0.42590 -0.55075 -0.32224 0.18180 64 2PY 0.33370 0.13751 -0.01921 0.07261 0.10164 65 2PZ 0.23420 0.05086 -0.14520 -0.07563 -0.12675 66 3S 0.18397 0.66214 0.36414 0.37370 0.39213 67 3PX 0.43303 -1.26136 1.79389 0.64654 -0.39296 68 3PY -1.77225 -0.67628 0.28996 -0.24348 -0.12749 69 3PZ -1.42897 -0.61580 0.32552 0.45996 0.15079 70 4XX -0.00175 -0.00391 0.01085 -0.01347 0.00584 71 4YY -0.03144 -0.01591 -0.00098 -0.03231 -0.01562 72 4ZZ 0.03018 0.03723 0.00831 0.00186 0.01092 73 4XY -0.00638 0.01362 -0.01046 -0.04323 0.01912 74 4XZ 0.02631 -0.03390 0.01025 0.05970 -0.01763 75 4YZ 0.01123 0.00060 -0.01373 -0.08293 -0.04907 76 6 C 1S 0.00206 0.00801 0.02267 -0.01140 0.01316 77 2S -0.03467 0.06581 -0.07026 -0.12389 -0.09848 78 2PX -0.01386 -0.05406 0.05516 0.10889 -0.00882 79 2PY -0.10968 0.17391 0.32015 -0.24676 0.17475 80 2PZ 0.44445 0.25896 -0.01345 -0.08933 0.01095 81 3S 0.67353 -0.94460 -0.61596 0.17418 -0.14096 82 3PX 0.39524 0.43450 -0.82820 -0.50696 0.10940 83 3PY 0.70399 -1.02632 -1.37286 0.71087 -0.77277 84 3PZ -2.47744 -1.09265 0.26008 0.22661 0.03646 85 4XX 0.03400 0.00141 -0.03593 -0.00388 -0.01842 86 4YY 0.01677 -0.00336 0.02863 0.02972 0.02789 87 4ZZ -0.03580 -0.00323 -0.00170 -0.04865 -0.02595 88 4XY 0.02056 -0.01956 -0.01388 -0.03321 -0.00814 89 4XZ -0.01967 0.01037 0.02170 -0.00564 -0.00056 90 4YZ -0.02532 0.02134 0.00201 0.02293 0.01020 91 7 H 1S 0.18816 -0.22326 -0.01188 -0.12277 -0.37416 92 2S -0.90837 1.58142 0.60659 -0.41735 1.46895 93 8 H 1S -0.18816 0.22326 0.01188 -0.12277 -0.37417 94 2S 0.90838 -1.58142 -0.60660 -0.41733 1.46896 95 9 H 1S -0.03776 -0.05083 -0.18623 -0.02833 0.18562 96 2S -0.19815 0.42406 0.80453 0.28736 -0.62482 97 10 H 1S -0.11628 0.10290 -0.17144 0.26751 0.05817 98 2S 0.25409 -0.63830 1.04331 -0.93447 0.03455 99 11 H 1S 0.11629 -0.10290 0.17145 0.26750 0.05817 100 2S -0.25408 0.63830 -1.04335 -0.93443 0.03455 101 12 H 1S 0.03776 0.05083 0.18623 -0.02834 0.18562 102 2S 0.19814 -0.42406 -0.80453 0.28740 -0.62483 103 13 C 1S 0.00000 0.00000 0.00000 0.04517 0.02298 104 2S 0.00000 0.00000 0.00000 0.14834 -0.15118 105 2PX 0.00000 0.00000 0.00000 -0.01829 0.20547 106 2PY -0.02710 0.01560 -0.05087 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 -0.20531 0.04635 108 3S -0.00001 0.00000 -0.00001 -0.25036 0.34495 109 3PX 0.00001 0.00000 0.00001 0.28413 -0.43556 110 3PY 0.08987 -0.00484 0.05795 0.00000 0.00000 111 3PZ 0.00001 0.00000 0.00000 0.28289 -0.23617 112 4XX 0.00000 0.00000 0.00000 0.00325 0.03105 113 4YY 0.00000 0.00000 0.00000 0.03138 -0.00683 114 4ZZ 0.00000 0.00000 0.00000 0.05555 -0.00410 115 4XY 0.00370 0.01175 0.00109 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.01320 0.00647 117 4YZ -0.02503 -0.00997 0.02461 0.00000 0.00000 118 14 C 1S -0.01629 -0.00034 -0.02084 -0.01316 -0.00671 119 2S 0.14789 0.09712 0.23538 0.14145 0.06067 120 2PX 0.10367 0.00024 -0.02238 0.00164 -0.02374 121 2PY -0.13405 -0.11976 -0.11200 -0.10051 -0.03550 122 2PZ -0.06740 -0.12938 -0.21787 -0.23716 -0.14458 123 3S -0.55417 0.14676 0.03988 -0.60989 -0.02828 124 3PX -0.91085 -0.26304 0.08943 -0.19752 0.03671 125 3PY 0.64070 0.50263 0.87372 0.15630 0.07614 126 3PZ 0.33170 0.75909 0.83108 0.24305 0.45968 127 4XX -0.02074 0.01698 0.06145 -0.01486 0.01391 128 4YY 0.01574 0.01319 0.02432 0.02503 0.01478 129 4ZZ 0.00061 0.00552 -0.05293 -0.02187 -0.02150 130 4XY 0.01160 0.00518 0.01042 0.04699 0.02507 131 4XZ -0.01278 0.00198 -0.00165 0.03316 0.01171 132 4YZ 0.00305 -0.00168 -0.01423 -0.02796 -0.01068 133 15 C 1S 0.01629 0.00034 0.02084 -0.01316 -0.00671 134 2S -0.14789 -0.09712 -0.23537 0.14146 0.06067 135 2PX -0.10367 -0.00024 0.02238 0.00164 -0.02374 136 2PY -0.13406 -0.11976 -0.11200 0.10051 0.03550 137 2PZ 0.06740 0.12938 0.21786 -0.23717 -0.14458 138 3S 0.55416 -0.14675 -0.03990 -0.60988 -0.02828 139 3PX 0.91085 0.26304 -0.08943 -0.19751 0.03671 140 3PY 0.64071 0.50263 0.87372 -0.15632 -0.07614 141 3PZ -0.33171 -0.75909 -0.83107 0.24307 0.45968 142 4XX 0.02074 -0.01698 -0.06145 -0.01486 0.01391 143 4YY -0.01574 -0.01319 -0.02432 0.02503 0.01478 144 4ZZ -0.00061 -0.00552 0.05293 -0.02188 -0.02150 145 4XY 0.01160 0.00518 0.01042 -0.04699 -0.02507 146 4XZ 0.01278 -0.00198 0.00165 0.03316 0.01171 147 4YZ 0.00305 -0.00168 -0.01423 0.02796 0.01068 148 16 H 1S 0.00000 0.00000 0.00001 0.38377 0.12067 149 2S -0.00001 0.00000 -0.00001 -0.39300 0.12337 150 17 H 1S -0.09443 -0.09544 -0.29371 -0.21817 -0.11283 151 2S 0.37061 0.52999 0.99010 0.46970 0.41675 152 18 H 1S 0.09443 0.09544 0.29370 -0.21818 -0.11283 153 2S -0.37062 -0.52999 -0.99008 0.46972 0.41676 154 19 H 1S 0.00000 0.00000 0.00000 0.23164 0.22316 155 2S 0.00001 0.00000 0.00001 0.21625 -0.56808 156 20 H 1S 0.04582 -0.18353 0.02827 -0.14322 0.15147 157 2S -0.29183 0.88069 -0.79089 0.25559 -0.49399 158 21 H 1S -0.04582 0.18354 -0.02828 -0.14322 0.15147 159 2S 0.29183 -0.88069 0.79090 0.25556 -0.49399 160 22 O 1S 0.00001 0.00381 0.00844 0.00372 0.00483 161 2S 0.05880 0.01930 0.01460 0.14609 0.05318 162 2PX 0.02895 0.01821 0.05731 -0.12571 -0.05962 163 2PY -0.08756 -0.04925 0.04628 0.07674 0.02740 164 2PZ 0.02094 0.01158 0.12438 0.10900 0.09644 165 3S -0.25479 -0.21201 -0.09563 -0.26152 -0.19486 166 3PX -0.06807 -0.11466 -0.14919 0.07038 0.03274 167 3PY 0.03047 0.00232 -0.14302 -0.10144 -0.05902 168 3PZ 0.03663 -0.01952 -0.17694 -0.14988 -0.09139 169 4XX 0.01481 0.01136 0.01025 0.04514 0.01268 170 4YY 0.00097 -0.00559 0.01245 0.03734 0.02013 171 4ZZ 0.03350 0.01903 0.00352 0.04887 0.02180 172 4XY 0.00019 -0.00206 -0.01950 -0.03541 0.00187 173 4XZ -0.00787 -0.00176 -0.03201 -0.01144 0.00064 174 4YZ 0.01223 0.00231 -0.01512 0.00455 0.00811 175 23 O 1S -0.00001 -0.00381 -0.00844 0.00372 0.00483 176 2S -0.05880 -0.01930 -0.01460 0.14609 0.05318 177 2PX -0.02895 -0.01821 -0.05732 -0.12571 -0.05963 178 2PY -0.08755 -0.04925 0.04628 -0.07674 -0.02740 179 2PZ -0.02094 -0.01158 -0.12438 0.10901 0.09644 180 3S 0.25479 0.21201 0.09562 -0.26152 -0.19485 181 3PX 0.06807 0.11466 0.14919 0.07038 0.03274 182 3PY 0.03047 0.00231 -0.14302 0.10145 0.05903 183 3PZ -0.03663 0.01952 0.17693 -0.14989 -0.09139 184 4XX -0.01481 -0.01136 -0.01025 0.04514 0.01268 185 4YY -0.00097 0.00559 -0.01245 0.03734 0.02013 186 4ZZ -0.03350 -0.01903 -0.00351 0.04887 0.02180 187 4XY 0.00019 -0.00206 -0.01950 0.03541 -0.00187 188 4XZ 0.00787 0.00176 0.03201 -0.01144 0.00064 189 4YZ 0.01223 0.00231 -0.01512 -0.00455 -0.00811 96 97 98 99 100 V V V V V Eigenvalues -- 0.86755 0.88029 0.89910 0.91605 0.92077 1 1 C 1S -0.00145 0.00007 -0.00344 0.00539 -0.00066 2 2S -0.09667 -0.05355 -0.24843 -0.13465 -0.43866 3 2PX -0.05971 0.25624 0.07099 -0.24257 -0.09638 4 2PY 0.16313 -0.18692 0.06681 0.14976 0.11864 5 2PZ 0.09901 -0.04474 -0.05183 0.11407 0.06421 6 3S -0.00393 0.43099 0.59007 0.59698 1.37198 7 3PX -0.04339 -1.23232 -0.00269 0.54659 -0.44209 8 3PY -0.67909 -0.14184 -0.38471 -0.46475 -0.95724 9 3PZ 0.01981 0.61847 0.04076 -0.24408 0.32814 10 4XX 0.01209 -0.02381 0.00278 0.01492 -0.00446 11 4YY -0.04563 0.03093 -0.01205 0.00851 -0.03317 12 4ZZ 0.00543 0.01240 -0.02217 -0.05566 -0.02942 13 4XY -0.03226 0.01153 0.00849 -0.02556 -0.01347 14 4XZ -0.00455 0.00679 0.04718 -0.01192 -0.01372 15 4YZ 0.02061 -0.00046 -0.03100 -0.00935 0.00937 16 2 C 1S 0.00145 -0.00007 -0.00344 0.00539 0.00066 17 2S 0.09667 0.05355 -0.24843 -0.13464 0.43866 18 2PX 0.05970 -0.25624 0.07099 -0.24257 0.09639 19 2PY 0.16312 -0.18692 -0.06681 -0.14976 0.11864 20 2PZ -0.09901 0.04473 -0.05183 0.11407 -0.06421 21 3S 0.00395 -0.43100 0.59007 0.59694 -1.37199 22 3PX 0.04341 1.23232 -0.00269 0.54660 0.44208 23 3PY -0.67908 -0.14184 0.38471 0.46473 -0.95725 24 3PZ -0.01982 -0.61847 0.04076 -0.24408 -0.32814 25 4XX -0.01209 0.02381 0.00278 0.01493 0.00446 26 4YY 0.04563 -0.03093 -0.01205 0.00851 0.03317 27 4ZZ -0.00543 -0.01240 -0.02217 -0.05566 0.02942 28 4XY -0.03226 0.01153 -0.00849 0.02556 -0.01347 29 4XZ 0.00455 -0.00679 0.04718 -0.01192 0.01372 30 4YZ 0.02062 -0.00046 0.03100 0.00935 0.00937 31 3 C 1S -0.02949 0.01540 -0.01319 -0.00803 0.00129 32 2S 0.39059 -0.20097 -0.00050 -0.00594 0.03541 33 2PX 0.00818 -0.04016 0.05610 0.05326 -0.17719 34 2PY 0.49377 -0.15490 0.20950 0.11022 -0.03894 35 2PZ -0.07789 -0.09022 -0.04710 -0.07721 0.04350 36 3S -0.82629 0.43785 -0.11655 0.12553 -0.22820 37 3PX 0.37985 1.59893 -0.15577 -0.02030 1.72243 38 3PY -1.07209 0.41119 -0.63075 -0.34261 -0.01574 39 3PZ 0.22325 0.29478 0.57856 0.37420 -0.49174 40 4XX 0.06875 -0.02129 -0.00100 0.01893 0.02356 41 4YY -0.11070 0.02914 0.01743 0.00086 0.02517 42 4ZZ 0.06436 -0.02002 -0.02784 -0.01918 -0.05043 43 4XY -0.00307 -0.01882 0.01548 -0.00683 0.03872 44 4XZ -0.01734 -0.04950 -0.00838 -0.01839 -0.08197 45 4YZ 0.00882 -0.00815 -0.02008 -0.00926 -0.02891 46 4 C 1S 0.00607 0.00288 0.01034 0.01094 0.00768 47 2S 0.01660 -0.10391 0.07640 0.06527 -0.24968 48 2PX -0.12295 0.29587 0.20492 0.45758 -0.23647 49 2PY 0.15452 0.03556 0.00367 0.02260 -0.14505 50 2PZ 0.04937 -0.18589 0.01029 0.03999 -0.12775 51 3S -0.12116 0.33130 -0.53890 -0.48141 0.65892 52 3PX 0.23507 -1.12924 -0.52700 -0.60806 0.06814 53 3PY -0.45031 -0.05365 -0.13667 -0.16228 0.72072 54 3PZ 0.06918 0.72433 0.14069 0.08354 0.00320 55 4XX 0.01079 -0.00424 0.02172 0.03257 -0.00669 56 4YY 0.01371 -0.00460 -0.00941 -0.01103 -0.02501 57 4ZZ -0.01479 0.00098 0.00112 -0.00361 0.00693 58 4XY 0.01192 0.00281 0.02264 -0.08734 0.03500 59 4XZ 0.03314 0.05024 -0.01698 -0.01920 0.10288 60 4YZ -0.03462 0.01874 0.04225 0.02344 0.02262 61 5 C 1S -0.00607 -0.00288 0.01034 0.01094 -0.00768 62 2S -0.01660 0.10392 0.07640 0.06527 0.24968 63 2PX 0.12295 -0.29587 0.20491 0.45758 0.23647 64 2PY 0.15452 0.03556 -0.00367 -0.02260 -0.14505 65 2PZ -0.04937 0.18589 0.01029 0.03999 0.12775 66 3S 0.12115 -0.33131 -0.53890 -0.48142 -0.65891 67 3PX -0.23507 1.12924 -0.52698 -0.60805 -0.06814 68 3PY -0.45031 -0.05364 0.13666 0.16229 0.72071 69 3PZ -0.06918 -0.72433 0.14070 0.08355 -0.00319 70 4XX -0.01079 0.00424 0.02172 0.03257 0.00669 71 4YY -0.01371 0.00460 -0.00941 -0.01103 0.02501 72 4ZZ 0.01479 -0.00098 0.00112 -0.00361 -0.00693 73 4XY 0.01192 0.00281 -0.02264 0.08734 0.03500 74 4XZ -0.03314 -0.05024 -0.01698 -0.01920 -0.10288 75 4YZ -0.03462 0.01874 -0.04225 -0.02344 0.02262 76 6 C 1S 0.02949 -0.01540 -0.01319 -0.00803 -0.00129 77 2S -0.39059 0.20097 -0.00049 -0.00594 -0.03541 78 2PX -0.00818 0.04016 0.05610 0.05326 0.17718 79 2PY 0.49376 -0.15490 -0.20950 -0.11022 -0.03894 80 2PZ 0.07789 0.09022 -0.04710 -0.07721 -0.04350 81 3S 0.82629 -0.43785 -0.11655 0.12553 0.22819 82 3PX -0.37986 -1.59892 -0.15577 -0.02034 -1.72243 83 3PY -1.07208 0.41118 0.63076 0.34261 -0.01575 84 3PZ -0.22325 -0.29477 0.57857 0.37421 0.49174 85 4XX -0.06874 0.02129 -0.00100 0.01893 -0.02356 86 4YY 0.11070 -0.02914 0.01743 0.00086 -0.02517 87 4ZZ -0.06436 0.02002 -0.02784 -0.01918 0.05043 88 4XY -0.00307 -0.01882 -0.01548 0.00683 0.03872 89 4XZ 0.01734 0.04950 -0.00838 -0.01839 0.08197 90 4YZ 0.00882 -0.00815 0.02008 0.00926 -0.02891 91 7 H 1S 0.06303 -0.09050 -0.13187 0.09794 0.20806 92 2S -0.31321 0.64708 -0.10564 -0.72285 -0.55068 93 8 H 1S -0.06303 0.09051 -0.13187 0.09793 -0.20806 94 2S 0.31319 -0.64707 -0.10565 -0.72284 0.55069 95 9 H 1S -0.43938 0.11295 -0.08850 -0.07607 0.03724 96 2S 1.38316 -0.52676 0.38097 0.23560 -0.12568 97 10 H 1S 0.10197 0.04488 0.17306 -0.17603 0.41398 98 2S -0.11862 0.03083 0.21369 0.58659 -0.88003 99 11 H 1S -0.10197 -0.04488 0.17306 -0.17603 -0.41397 100 2S 0.11862 -0.03083 0.21368 0.58659 0.88002 101 12 H 1S 0.43938 -0.11295 -0.08850 -0.07607 -0.03724 102 2S -1.38315 0.52676 0.38098 0.23561 0.12568 103 13 C 1S 0.00000 0.00000 0.01626 0.00517 0.00000 104 2S 0.00000 0.00000 0.22662 -0.34017 0.00000 105 2PX 0.00000 0.00000 0.21622 0.37532 0.00000 106 2PY 0.02999 0.00637 0.00000 0.00000 -0.02356 107 2PZ 0.00000 0.00000 0.09290 0.10724 0.00000 108 3S 0.00000 0.00000 -0.36149 1.03238 -0.00001 109 3PX 0.00000 0.00000 -0.22683 -0.86236 0.00001 110 3PY -0.03880 -0.06028 0.00000 0.00000 -0.05515 111 3PZ 0.00000 0.00000 -0.20676 -0.58912 0.00001 112 4XX 0.00000 0.00000 0.02659 -0.01429 0.00000 113 4YY 0.00000 0.00000 0.04557 0.00684 0.00000 114 4ZZ 0.00000 0.00000 -0.01510 -0.00569 0.00000 115 4XY 0.00099 0.00904 0.00000 0.00000 -0.00050 116 4XZ 0.00000 0.00000 -0.01913 0.01198 0.00000 117 4YZ 0.01454 -0.01374 0.00000 0.00000 0.00389 118 14 C 1S 0.00785 0.02774 -0.00377 -0.00449 0.00086 119 2S -0.18305 -0.07329 -0.55969 0.13289 0.32178 120 2PX 0.07861 0.04869 -0.07627 -0.10271 0.05690 121 2PY 0.10499 -0.03862 0.22836 -0.03267 -0.22344 122 2PZ 0.31581 0.57103 0.47558 -0.30434 -0.02377 123 3S 0.35833 -0.37814 1.33066 -0.45714 -1.12358 124 3PX -0.37463 -0.72460 0.09259 0.33144 -0.20737 125 3PY -0.17240 0.30493 -0.63582 0.10942 1.04619 126 3PZ -0.99176 -2.28600 -1.09080 0.33257 -0.98010 127 4XX -0.01351 -0.00917 -0.07633 -0.03132 0.04057 128 4YY -0.01668 -0.00341 -0.03256 0.03090 0.02837 129 4ZZ 0.01786 -0.00036 0.00422 0.00378 -0.06007 130 4XY 0.02820 -0.00619 0.04113 0.02736 -0.00443 131 4XZ -0.00514 -0.00109 0.03726 0.01424 0.00026 132 4YZ 0.03140 0.01030 0.02696 -0.05487 -0.03507 133 15 C 1S -0.00785 -0.02774 -0.00377 -0.00449 -0.00086 134 2S 0.18305 0.07330 -0.55969 0.13289 -0.32179 135 2PX -0.07861 -0.04869 -0.07627 -0.10271 -0.05690 136 2PY 0.10499 -0.03862 -0.22836 0.03267 -0.22344 137 2PZ -0.31580 -0.57104 0.47558 -0.30434 0.02378 138 3S -0.35833 0.37814 1.33067 -0.45711 1.12360 139 3PX 0.37463 0.72460 0.09259 0.33145 0.20737 140 3PY -0.17240 0.30492 0.63582 -0.10940 1.04619 141 3PZ 0.99176 2.28600 -1.09079 0.33259 0.98010 142 4XX 0.01351 0.00917 -0.07633 -0.03132 -0.04057 143 4YY 0.01668 0.00341 -0.03256 0.03090 -0.02837 144 4ZZ -0.01786 0.00036 0.00422 0.00378 0.06007 145 4XY 0.02820 -0.00619 -0.04113 -0.02736 -0.00443 146 4XZ 0.00514 0.00109 0.03726 0.01424 -0.00026 147 4YZ 0.03140 0.01030 -0.02696 0.05487 -0.03508 148 16 H 1S 0.00000 0.00000 -0.07497 0.09420 0.00000 149 2S 0.00000 0.00000 0.38977 0.22778 0.00000 150 17 H 1S 0.15438 0.17470 0.21430 -0.22421 -0.38940 151 2S -0.88479 -1.26391 -1.26921 0.54223 0.40158 152 18 H 1S -0.15438 -0.17470 0.21429 -0.22420 0.38941 153 2S 0.88479 1.26392 -1.26921 0.54222 -0.40160 154 19 H 1S 0.00000 0.00000 0.25511 0.10909 0.00000 155 2S 0.00000 0.00000 -0.23098 -0.95378 0.00001 156 20 H 1S -0.08683 -0.08232 0.10431 0.37895 -0.17574 157 2S 0.35909 -0.68073 -0.30183 -0.59583 0.07815 158 21 H 1S 0.08683 0.08232 0.10431 0.37896 0.17574 159 2S -0.35909 0.68073 -0.30182 -0.59583 -0.07815 160 22 O 1S 0.00184 -0.00341 -0.00126 -0.00182 -0.00537 161 2S -0.04250 0.07482 0.05163 -0.01115 -0.10915 162 2PX 0.04201 0.05487 -0.14084 -0.04524 -0.00622 163 2PY 0.05452 -0.05091 0.05633 0.10126 0.00043 164 2PZ 0.05525 0.09313 0.05706 0.03653 0.12848 165 3S 0.00115 0.07937 -0.01468 0.07582 0.53283 166 3PX -0.02864 0.14441 0.21562 0.26060 0.23329 167 3PY -0.03899 0.03888 0.07061 -0.12970 -0.05007 168 3PZ 0.05455 0.10390 0.05819 -0.08163 -0.13374 169 4XX -0.00673 0.03522 0.00489 0.01748 -0.01320 170 4YY -0.00705 0.01692 0.02725 -0.03292 -0.05750 171 4ZZ -0.02422 0.01525 0.01637 -0.00480 -0.01605 172 4XY -0.00056 0.01508 -0.02112 -0.00874 -0.00994 173 4XZ 0.02171 -0.01509 0.00034 0.00206 -0.01777 174 4YZ 0.00727 0.00107 0.02065 0.01085 -0.01208 175 23 O 1S -0.00184 0.00341 -0.00126 -0.00182 0.00537 176 2S 0.04250 -0.07482 0.05163 -0.01115 0.10915 177 2PX -0.04201 -0.05487 -0.14084 -0.04524 0.00622 178 2PY 0.05452 -0.05091 -0.05633 -0.10126 0.00043 179 2PZ -0.05525 -0.09313 0.05706 0.03653 -0.12848 180 3S -0.00115 -0.07937 -0.01467 0.07581 -0.53283 181 3PX 0.02864 -0.14442 0.21562 0.26060 -0.23330 182 3PY -0.03899 0.03888 -0.07061 0.12970 -0.05007 183 3PZ -0.05455 -0.10390 0.05819 -0.08162 0.13374 184 4XX 0.00673 -0.03522 0.00489 0.01748 0.01320 185 4YY 0.00705 -0.01692 0.02725 -0.03292 0.05750 186 4ZZ 0.02422 -0.01525 0.01637 -0.00480 0.01605 187 4XY -0.00056 0.01508 0.02112 0.00874 -0.00994 188 4XZ -0.02171 0.01509 0.00034 0.00206 0.01777 189 4YZ 0.00727 0.00107 -0.02065 -0.01085 -0.01208 101 102 103 104 105 V V V V V Eigenvalues -- 0.93390 0.94085 0.94859 0.96370 1.02692 1 1 C 1S 0.00678 0.00278 -0.00053 -0.00440 -0.00749 2 2S -0.13016 0.21737 -0.01103 -0.19725 -0.16350 3 2PX -0.15915 -0.03749 0.01865 -0.06227 -0.08550 4 2PY 0.05744 0.00672 0.20259 0.15147 0.09445 5 2PZ 0.03604 0.02120 -0.03788 0.06130 0.05578 6 3S 0.09246 -0.27649 -0.25045 0.38789 0.62334 7 3PX 0.11689 0.18434 -0.65916 0.27010 0.12903 8 3PY 0.20171 -0.14201 -1.20541 -0.31294 -0.34241 9 3PZ -0.02573 -0.09665 0.44373 -0.16118 -0.02802 10 4XX 0.02454 0.00151 0.02753 -0.01968 -0.00752 11 4YY -0.02390 0.03222 -0.03684 -0.00432 -0.00808 12 4ZZ -0.01002 -0.01178 0.00537 -0.02132 -0.01640 13 4XY -0.05493 0.01887 -0.00933 -0.02511 0.00991 14 4XZ -0.01814 0.01142 -0.02671 0.01309 0.01239 15 4YZ 0.00356 -0.00875 0.00376 0.02568 -0.00422 16 2 C 1S 0.00678 0.00278 0.00053 -0.00440 -0.00749 17 2S -0.13016 0.21737 0.01103 -0.19725 -0.16351 18 2PX -0.15915 -0.03749 -0.01865 -0.06227 -0.08550 19 2PY -0.05744 -0.00671 0.20259 -0.15147 -0.09444 20 2PZ 0.03604 0.02120 0.03788 0.06129 0.05578 21 3S 0.09246 -0.27649 0.25045 0.38788 0.62342 22 3PX 0.11689 0.18434 0.65916 0.27010 0.12905 23 3PY -0.20171 0.14201 -1.20541 0.31294 0.34236 24 3PZ -0.02573 -0.09665 -0.44374 -0.16118 -0.02803 25 4XX 0.02454 0.00151 -0.02753 -0.01968 -0.00752 26 4YY -0.02390 0.03222 0.03684 -0.00432 -0.00808 27 4ZZ -0.01002 -0.01178 -0.00537 -0.02132 -0.01641 28 4XY 0.05493 -0.01887 -0.00933 0.02511 -0.00992 29 4XZ -0.01814 0.01142 0.02671 0.01309 0.01239 30 4YZ -0.00356 0.00875 0.00376 -0.02568 0.00422 31 3 C 1S 0.00338 0.00166 0.00157 -0.00764 -0.00267 32 2S -0.15348 0.17355 -0.25219 -0.63615 -0.00645 33 2PX -0.06916 -0.09376 -0.11077 0.01519 0.01719 34 2PY -0.40333 0.04798 -0.16430 -0.40966 -0.13007 35 2PZ 0.00520 0.03688 0.02781 0.00379 0.01722 36 3S 0.30160 0.07019 1.30908 1.75641 0.13277 37 3PX 0.47446 0.00737 0.77767 -0.13399 -0.36376 38 3PY 0.96700 -0.36629 0.33403 0.35373 -0.10323 39 3PZ 0.11640 -0.00068 -0.33569 -0.08803 -0.03774 40 4XX -0.01117 0.01801 -0.00412 -0.08430 -0.00721 41 4YY -0.01486 0.00972 -0.01463 0.06244 0.01261 42 4ZZ -0.00984 0.01281 0.01721 -0.06865 -0.01723 43 4XY -0.02878 0.02534 0.02673 0.02939 0.00521 44 4XZ 0.02551 -0.02892 -0.02480 -0.01317 0.00054 45 4YZ -0.00223 -0.00153 -0.00990 -0.00196 0.00257 46 4 C 1S 0.00526 0.00999 -0.02915 -0.00927 0.00238 47 2S -0.28756 0.40943 0.61311 0.34645 -0.44510 48 2PX -0.00705 -0.15682 -0.10448 0.06918 -0.07724 49 2PY -0.08589 0.02545 0.21308 0.00164 -0.27711 50 2PZ -0.21603 0.02003 0.26603 0.12395 -0.33364 51 3S 0.51229 -0.86203 -1.21812 -0.74370 1.44840 52 3PX -0.08114 0.30125 -0.03258 -0.07729 0.15994 53 3PY -0.10095 -0.13612 -0.41865 -0.03155 0.58907 54 3PZ 0.09866 -0.06025 -0.45223 -0.07515 0.66974 55 4XX 0.03897 0.00210 -0.05496 -0.04890 0.00441 56 4YY -0.06735 0.04115 0.04365 0.07489 -0.04715 57 4ZZ -0.02354 0.03024 0.07044 0.01209 -0.01867 58 4XY 0.07074 -0.01551 0.01818 -0.00743 -0.10205 59 4XZ 0.00134 0.01330 0.02416 0.00436 -0.01717 60 4YZ -0.00772 -0.00250 -0.01626 0.01046 0.04347 61 5 C 1S 0.00527 0.00999 0.02915 -0.00927 0.00238 62 2S -0.28756 0.40943 -0.61311 0.34646 -0.44511 63 2PX -0.00705 -0.15682 0.10448 0.06918 -0.07724 64 2PY 0.08589 -0.02545 0.21308 -0.00165 0.27711 65 2PZ -0.21603 0.02003 -0.26603 0.12395 -0.33364 66 3S 0.51229 -0.86203 1.21813 -0.74370 1.44840 67 3PX -0.08115 0.30124 0.03258 -0.07728 0.15995 68 3PY 0.10095 0.13611 -0.41866 0.03155 -0.58907 69 3PZ 0.09867 -0.06025 0.45223 -0.07515 0.66974 70 4XX 0.03897 0.00210 0.05496 -0.04890 0.00441 71 4YY -0.06735 0.04115 -0.04365 0.07489 -0.04715 72 4ZZ -0.02354 0.03023 -0.07044 0.01209 -0.01868 73 4XY -0.07074 0.01551 0.01818 0.00743 0.10205 74 4XZ 0.00134 0.01330 -0.02416 0.00436 -0.01717 75 4YZ 0.00771 0.00250 -0.01626 -0.01045 -0.04347 76 6 C 1S 0.00338 0.00166 -0.00157 -0.00764 -0.00267 77 2S -0.15348 0.17355 0.25219 -0.63615 -0.00645 78 2PX -0.06916 -0.09375 0.11077 0.01519 0.01719 79 2PY 0.40333 -0.04798 -0.16430 0.40966 0.13007 80 2PZ 0.00521 0.03688 -0.02782 0.00380 0.01721 81 3S 0.30160 0.07018 -1.30908 1.75641 0.13281 82 3PX 0.47447 0.00737 -0.77767 -0.13400 -0.36379 83 3PY -0.96700 0.36629 0.33403 -0.35373 0.10326 84 3PZ 0.11640 -0.00068 0.33569 -0.08803 -0.03772 85 4XX -0.01117 0.01801 0.00412 -0.08430 -0.00721 86 4YY -0.01486 0.00972 0.01463 0.06244 0.01262 87 4ZZ -0.00984 0.01281 -0.01721 -0.06865 -0.01723 88 4XY 0.02878 -0.02534 0.02673 -0.02939 -0.00521 89 4XZ 0.02551 -0.02892 0.02480 -0.01317 0.00055 90 4YZ 0.00223 0.00153 -0.00990 0.00196 -0.00257 91 7 H 1S 0.25701 -0.10453 0.14798 -0.01828 -0.01597 92 2S -0.28920 0.01290 -0.15290 -0.37931 -0.28983 93 8 H 1S 0.25701 -0.10453 -0.14798 -0.01828 -0.01597 94 2S -0.28920 0.01291 0.15290 -0.37931 -0.28983 95 9 H 1S 0.11635 0.07680 0.07955 0.48417 0.13553 96 2S -0.73647 0.21277 -0.44370 -1.12524 -0.10768 97 10 H 1S 0.31874 0.04258 -0.33332 -0.22470 0.10460 98 2S -0.42101 0.07815 0.72361 0.41013 -0.69922 99 11 H 1S 0.31874 0.04258 0.33332 -0.22470 0.10461 100 2S -0.42102 0.07815 -0.72361 0.41014 -0.69923 101 12 H 1S 0.11635 0.07680 -0.07955 0.48417 0.13553 102 2S -0.73647 0.21277 0.44370 -1.12524 -0.10769 103 13 C 1S -0.00065 0.00673 0.00000 0.02486 -0.00017 104 2S -0.76275 -0.54372 0.00000 0.46182 0.44110 105 2PX 0.22478 0.17603 0.00000 -0.03264 -0.33669 106 2PY 0.00000 0.00000 0.04296 0.00000 0.00001 107 2PZ -0.17127 -0.37281 0.00000 -0.01471 0.07681 108 3S 1.83014 1.75061 -0.00001 -0.91399 -1.37692 109 3PX -0.61992 0.47416 0.00000 0.18960 1.12125 110 3PY 0.00000 0.00000 -0.19277 0.00000 -0.00003 111 3PZ 0.45230 0.33745 0.00000 0.02818 -0.39581 112 4XX -0.02037 0.00054 0.00000 0.00301 0.09511 113 4YY -0.11442 0.02060 0.00000 0.07054 0.07502 114 4ZZ 0.05410 -0.02018 0.00000 0.01817 -0.11513 115 4XY 0.00000 0.00000 0.04758 0.00000 0.00000 116 4XZ -0.05342 0.07362 0.00000 0.00683 0.02752 117 4YZ 0.00000 0.00000 0.04473 0.00000 0.00000 118 14 C 1S -0.01393 0.00974 0.00421 -0.00335 0.00422 119 2S -0.27646 0.19435 -0.00868 0.04476 0.07647 120 2PX 0.05833 -0.13351 -0.02051 0.03733 0.01514 121 2PY 0.06316 -0.00860 -0.02085 0.09389 -0.00970 122 2PZ 0.10437 0.18125 -0.01448 0.00898 0.02678 123 3S 0.86918 -0.18406 -0.05958 -0.28396 -0.24433 124 3PX 0.23736 0.02151 0.21023 -0.27022 -0.12669 125 3PY -0.09816 0.09604 0.06925 -0.00621 0.08814 126 3PZ 0.01206 -0.26318 -0.00542 -0.13153 -0.07900 127 4XX -0.01527 0.04787 -0.00086 -0.02586 0.02195 128 4YY -0.02350 -0.01864 0.00037 0.01816 -0.01885 129 4ZZ -0.01384 0.02608 0.00904 -0.00984 0.01355 130 4XY -0.09404 0.05832 -0.00120 0.07673 0.00178 131 4XZ -0.03397 -0.01600 -0.02361 0.03919 -0.01439 132 4YZ -0.00928 -0.01674 -0.01270 0.02253 0.00924 133 15 C 1S -0.01393 0.00974 -0.00421 -0.00335 0.00421 134 2S -0.27646 0.19435 0.00868 0.04476 0.07645 135 2PX 0.05833 -0.13351 0.02051 0.03733 0.01512 136 2PY -0.06316 0.00860 -0.02085 -0.09389 0.00970 137 2PZ 0.10437 0.18125 0.01448 0.00898 0.02678 138 3S 0.86918 -0.18406 0.05959 -0.28396 -0.24420 139 3PX 0.23736 0.02152 -0.21024 -0.27022 -0.12665 140 3PY 0.09816 -0.09603 0.06925 0.00622 -0.08820 141 3PZ 0.01206 -0.26318 0.00542 -0.13153 -0.07896 142 4XX -0.01527 0.04787 0.00086 -0.02586 0.02195 143 4YY -0.02350 -0.01864 -0.00037 0.01816 -0.01885 144 4ZZ -0.01384 0.02608 -0.00904 -0.00984 0.01355 145 4XY 0.09404 -0.05832 -0.00120 -0.07673 -0.00178 146 4XZ -0.03397 -0.01600 0.02361 0.03919 -0.01439 147 4YZ 0.00928 0.01674 -0.01270 -0.02253 -0.00924 148 16 H 1S 0.34879 0.27830 0.00000 0.04111 -0.48116 149 2S -1.06141 -0.90650 0.00000 0.12640 1.33313 150 17 H 1S 0.03504 0.09220 0.02790 -0.01054 0.06113 151 2S -0.23622 -0.14669 0.00624 -0.05174 -0.05146 152 18 H 1S 0.03504 0.09220 -0.02790 -0.01054 0.06114 153 2S -0.23622 -0.14669 -0.00624 -0.05174 -0.05146 154 19 H 1S 0.09398 0.36564 0.00000 0.05044 0.07856 155 2S -0.77878 -0.35543 0.00001 0.36991 0.73261 156 20 H 1S 0.06678 0.00824 -0.54154 -0.18500 0.43366 157 2S -0.05070 0.47588 0.98448 0.28500 -1.18208 158 21 H 1S 0.06678 0.00824 0.54154 -0.18500 0.43366 159 2S -0.05071 0.47588 -0.98448 0.28501 -1.18209 160 22 O 1S -0.00714 0.01140 0.00006 0.00374 0.00462 161 2S -0.09201 -0.10135 0.02244 0.04360 -0.07566 162 2PX -0.00138 0.14321 0.13660 -0.07480 0.02445 163 2PY -0.01552 0.37337 0.00634 0.10397 0.11109 164 2PZ 0.05899 -0.13295 0.15006 0.03981 -0.13752 165 3S 0.10559 -0.13044 -0.02591 -0.03586 -0.01634 166 3PX 0.06037 -0.19094 -0.12491 0.06115 -0.15186 167 3PY 0.02880 -0.64462 -0.01544 -0.08210 -0.25694 168 3PZ -0.09290 0.06769 -0.21737 -0.03247 0.13682 169 4XX -0.05015 -0.01902 0.04088 0.01729 -0.03064 170 4YY 0.02618 -0.07036 0.00181 0.00008 -0.04168 171 4ZZ -0.07388 -0.03187 -0.03374 0.03279 0.00090 172 4XY 0.03312 0.02847 0.00235 -0.04846 0.02730 173 4XZ 0.04254 -0.02131 0.00685 -0.00717 -0.01380 174 4YZ -0.04742 0.00071 -0.00283 0.02243 0.03784 175 23 O 1S -0.00714 0.01140 -0.00006 0.00374 0.00462 176 2S -0.09201 -0.10135 -0.02244 0.04360 -0.07569 177 2PX -0.00138 0.14321 -0.13660 -0.07480 0.02447 178 2PY 0.01552 -0.37337 0.00634 -0.10397 -0.11111 179 2PZ 0.05899 -0.13295 -0.15006 0.03981 -0.13751 180 3S 0.10559 -0.13045 0.02591 -0.03586 -0.01628 181 3PX 0.06037 -0.19094 0.12491 0.06115 -0.15190 182 3PY -0.02880 0.64462 -0.01545 0.08210 0.25697 183 3PZ -0.09290 0.06769 0.21737 -0.03247 0.13682 184 4XX -0.05015 -0.01902 -0.04088 0.01729 -0.03065 185 4YY 0.02618 -0.07036 -0.00181 0.00008 -0.04169 186 4ZZ -0.07388 -0.03187 0.03374 0.03279 0.00088 187 4XY -0.03312 -0.02847 0.00235 0.04846 -0.02730 188 4XZ 0.04254 -0.02131 -0.00685 -0.00717 -0.01379 189 4YZ 0.04742 -0.00071 -0.00283 -0.02243 -0.03784 106 107 108 109 110 V V V V V Eigenvalues -- 1.03184 1.08791 1.10646 1.11226 1.16021 1 1 C 1S -0.00053 0.02389 -0.00056 0.00051 -0.03957 2 2S 0.22907 0.96294 -0.01116 0.13716 -0.62486 3 2PX 0.06058 0.16260 0.06334 0.03085 0.01820 4 2PY 0.12801 0.22371 -0.01378 0.02033 0.07402 5 2PZ -0.04769 -0.07458 -0.05380 -0.02284 -0.04392 6 3S -1.28625 -3.99400 -0.50090 -0.65267 2.17555 7 3PX -0.43637 -1.41040 0.17105 -0.55524 -0.56182 8 3PY -1.04736 -1.92219 0.12493 -0.28091 -0.70919 9 3PZ 0.10250 0.63421 -0.11248 0.39193 0.30427 10 4XX 0.00217 0.10716 -0.08994 0.01522 -0.05743 11 4YY -0.02473 -0.03073 0.00261 -0.00624 -0.08527 12 4ZZ 0.03572 0.03148 0.07825 0.00181 0.06398 13 4XY -0.01425 -0.05727 -0.02457 -0.03562 0.02562 14 4XZ -0.02334 -0.06512 -0.06327 -0.00159 0.05275 15 4YZ 0.00516 0.02879 0.03275 0.01897 -0.01945 16 2 C 1S 0.00053 -0.02389 -0.00056 -0.00051 -0.03957 17 2S -0.22906 -0.96294 -0.01117 -0.13716 -0.62485 18 2PX -0.06057 -0.16260 0.06334 -0.03085 0.01820 19 2PY 0.12802 0.22371 0.01378 0.02033 -0.07402 20 2PZ 0.04769 0.07458 -0.05380 0.02284 -0.04392 21 3S 1.28621 3.99400 -0.50087 0.65268 2.17553 22 3PX 0.43636 1.41040 0.17106 0.55524 -0.56182 23 3PY -1.04737 -1.92219 -0.12494 -0.28090 0.70920 24 3PZ -0.10251 -0.63422 -0.11249 -0.39193 0.30428 25 4XX -0.00217 -0.10716 -0.08994 -0.01522 -0.05743 26 4YY 0.02473 0.03073 0.00262 0.00624 -0.08527 27 4ZZ -0.03572 -0.03148 0.07825 -0.00181 0.06398 28 4XY -0.01425 -0.05727 0.02457 -0.03562 -0.02562 29 4XZ 0.02334 0.06512 -0.06327 0.00159 0.05275 30 4YZ 0.00516 0.02879 -0.03275 0.01897 0.01945 31 3 C 1S 0.00097 -0.02183 -0.02602 -0.00683 0.03071 32 2S 0.11652 -0.18347 -0.44427 -0.07492 0.57594 33 2PX 0.00619 0.03009 -0.07341 0.14031 0.14602 34 2PY 0.03065 -0.10356 0.06066 -0.09425 -0.01847 35 2PZ 0.11150 -0.00927 -0.00405 -0.08127 -0.09123 36 3S -0.64104 1.39423 1.38601 0.10576 -1.74626 37 3PX 0.47235 0.03320 0.18277 0.22560 -1.02394 38 3PY 0.41537 0.41375 -0.46548 0.34211 -0.29011 39 3PZ -0.42021 -0.24702 -0.32535 0.29670 0.75854 40 4XX -0.00868 0.03850 0.01790 0.01492 -0.02761 41 4YY -0.03422 -0.09632 0.00655 -0.03308 0.04538 42 4ZZ 0.03051 0.00883 -0.09063 -0.01016 0.05353 43 4XY 0.00339 0.04141 -0.04382 0.00519 -0.03219 44 4XZ -0.04475 0.00138 0.06410 -0.05379 0.07790 45 4YZ -0.01924 -0.01718 -0.08342 -0.01825 0.01281 46 4 C 1S 0.00429 -0.01101 -0.01901 -0.00211 0.01394 47 2S 0.08013 -0.49794 -0.32966 0.12359 0.32683 48 2PX 0.03303 0.01895 0.05397 0.05247 0.14987 49 2PY 0.06372 -0.06389 0.00141 0.07937 -0.05184 50 2PZ 0.04211 -0.15035 0.05869 0.08979 -0.06002 51 3S 0.13302 1.66436 0.63072 -0.34774 -0.66899 52 3PX -0.03304 -0.12584 -0.31146 -0.08503 -0.31901 53 3PY -0.09893 -0.31399 0.19749 -0.44102 -0.01361 54 3PZ -0.31323 0.56250 0.12098 -0.11934 0.13999 55 4XX -0.01429 -0.01510 -0.05133 -0.00919 -0.00073 56 4YY 0.00427 -0.02062 -0.03758 0.01138 0.02724 57 4ZZ 0.03830 -0.02012 0.01775 0.00881 0.02255 58 4XY 0.00043 0.00076 0.03180 0.00032 0.03808 59 4XZ 0.01564 -0.00330 -0.07036 0.05411 -0.03451 60 4YZ -0.01226 0.00267 0.09859 -0.01033 0.00572 61 5 C 1S -0.00429 0.01101 -0.01901 0.00211 0.01394 62 2S -0.08010 0.49794 -0.32966 -0.12359 0.32682 63 2PX -0.03303 -0.01895 0.05397 -0.05247 0.14986 64 2PY 0.06371 -0.06389 -0.00140 0.07937 0.05184 65 2PZ -0.04209 0.15035 0.05869 -0.08979 -0.06002 66 3S -0.13312 -1.66436 0.63071 0.34773 -0.66893 67 3PX 0.03303 0.12584 -0.31146 0.08504 -0.31894 68 3PY -0.09889 -0.31399 -0.19749 -0.44102 0.01359 69 3PZ 0.31319 -0.56250 0.12098 0.11933 0.13999 70 4XX 0.01429 0.01510 -0.05133 0.00919 -0.00073 71 4YY -0.00427 0.02062 -0.03758 -0.01138 0.02724 72 4ZZ -0.03830 0.02012 0.01775 -0.00881 0.02255 73 4XY 0.00043 0.00076 -0.03180 0.00032 -0.03808 74 4XZ -0.01564 0.00330 -0.07036 -0.05411 -0.03452 75 4YZ -0.01225 0.00267 -0.09859 -0.01033 -0.00572 76 6 C 1S -0.00097 0.02183 -0.02602 0.00683 0.03071 77 2S -0.11652 0.18347 -0.44427 0.07492 0.57594 78 2PX -0.00619 -0.03009 -0.07341 -0.14030 0.14602 79 2PY 0.03064 -0.10356 -0.06066 -0.09425 0.01848 80 2PZ -0.11150 0.00927 -0.00405 0.08127 -0.09123 81 3S 0.64103 -1.39423 1.38600 -0.10577 -1.74626 82 3PX -0.47233 -0.03320 0.18276 -0.22561 -1.02396 83 3PY 0.41536 0.41375 0.46549 0.34210 0.29009 84 3PZ 0.42021 0.24702 -0.32534 -0.29669 0.75848 85 4XX 0.00868 -0.03850 0.01790 -0.01492 -0.02760 86 4YY 0.03422 0.09632 0.00655 0.03308 0.04538 87 4ZZ -0.03051 -0.00883 -0.09063 0.01016 0.05352 88 4XY 0.00339 0.04141 0.04382 0.00518 0.03219 89 4XZ 0.04475 -0.00138 0.06410 0.05379 0.07791 90 4YZ -0.01924 -0.01718 0.08342 -0.01825 -0.01280 91 7 H 1S 0.02179 0.35106 -0.03813 0.17482 -0.10204 92 2S 0.07002 0.55203 0.01593 0.20485 -0.18435 93 8 H 1S -0.02179 -0.35106 -0.03813 -0.17482 -0.10204 94 2S -0.07001 -0.55203 0.01593 -0.20485 -0.18435 95 9 H 1S -0.07328 -0.20386 -0.02812 -0.07901 0.26699 96 2S 0.07737 -0.06247 -0.06039 -0.15956 0.30773 97 10 H 1S -0.04246 0.06467 -0.06032 -0.04231 0.12781 98 2S 0.14428 -0.45780 -0.00461 0.22122 0.23035 99 11 H 1S 0.04245 -0.06467 -0.06032 0.04231 0.12779 100 2S -0.14423 0.45781 -0.00461 -0.22122 0.23033 101 12 H 1S 0.07327 0.20386 -0.02812 0.07901 0.26698 102 2S -0.07737 0.06247 -0.06039 0.15956 0.30772 103 13 C 1S 0.00000 0.00000 -0.02461 0.00000 -0.04159 104 2S -0.00001 0.00000 -0.28055 0.00000 -0.57457 105 2PX 0.00001 0.00000 0.10786 0.00000 -0.01019 106 2PY 0.26458 -0.02664 0.00000 -0.08750 0.00000 107 2PZ 0.00000 0.00000 0.02738 0.00000 -0.05557 108 3S 0.00005 0.00000 0.35991 0.00000 1.06017 109 3PX -0.00004 0.00000 -0.30141 0.00000 0.21036 110 3PY -0.87737 0.14556 0.00000 0.14765 0.00001 111 3PZ 0.00001 0.00000 -0.54674 0.00001 0.42443 112 4XX 0.00000 0.00000 -0.13604 0.00000 -0.04776 113 4YY 0.00000 0.00000 -0.00588 0.00000 -0.01375 114 4ZZ 0.00000 0.00000 0.02925 0.00000 -0.07830 115 4XY 0.00149 0.04484 0.00000 -0.14393 0.00000 116 4XZ 0.00000 0.00000 0.13360 0.00000 0.13376 117 4YZ -0.09820 0.05020 0.00000 -0.07733 0.00000 118 14 C 1S 0.01627 0.01244 0.02364 0.00734 0.02857 119 2S 0.32687 0.29106 0.17456 0.15656 0.54173 120 2PX 0.18520 -0.06862 0.00741 -0.02910 0.13334 121 2PY 0.11099 0.02660 0.12529 -0.08866 0.15760 122 2PZ -0.00323 -0.07531 0.08886 0.11302 0.05830 123 3S -2.05936 -0.91060 -0.29010 -0.30429 -0.57510 124 3PX -0.42379 0.45658 -0.53561 -0.35396 -0.07759 125 3PY -1.08729 -0.73586 -0.28152 0.41309 -0.41852 126 3PZ -0.78383 0.62112 -0.45331 -0.66458 -0.21158 127 4XX -0.00381 0.02469 -0.01509 0.07836 0.09865 128 4YY 0.00855 0.00655 0.06244 0.00851 0.07481 129 4ZZ -0.03114 0.01078 0.01741 -0.05664 -0.06220 130 4XY 0.01117 0.00570 0.01339 -0.01539 -0.00633 131 4XZ 0.08235 -0.03934 -0.01698 0.01623 0.01480 132 4YZ 0.00189 0.00651 -0.10346 0.00922 0.04472 133 15 C 1S -0.01627 -0.01244 0.02364 -0.00734 0.02856 134 2S -0.32688 -0.29106 0.17456 -0.15656 0.54172 135 2PX -0.18520 0.06862 0.00741 0.02910 0.13334 136 2PY 0.11099 0.02660 -0.12529 -0.08866 -0.15760 137 2PZ 0.00323 0.07531 0.08886 -0.11302 0.05831 138 3S 2.05937 0.91061 -0.29008 0.30430 -0.57509 139 3PX 0.42380 -0.45658 -0.53561 0.35396 -0.07752 140 3PY -1.08728 -0.73586 0.28151 0.41309 0.41856 141 3PZ 0.78383 -0.62112 -0.45329 0.66459 -0.21165 142 4XX 0.00381 -0.02469 -0.01509 -0.07836 0.09865 143 4YY -0.00855 -0.00655 0.06244 -0.00851 0.07481 144 4ZZ 0.03114 -0.01078 0.01741 0.05664 -0.06220 145 4XY 0.01117 0.00570 -0.01339 -0.01539 0.00633 146 4XZ -0.08235 0.03934 -0.01698 -0.01623 0.01480 147 4YZ 0.00189 0.00651 0.10346 0.00922 -0.04472 148 16 H 1S 0.00002 0.00000 0.06772 0.00000 -0.13486 149 2S -0.00005 0.00000 0.16685 -0.00001 -0.43858 150 17 H 1S -0.15944 0.05394 -0.01944 -0.09852 0.02946 151 2S -0.08826 0.33575 -0.17541 -0.01591 0.05286 152 18 H 1S 0.15944 -0.05394 -0.01944 0.09852 0.02944 153 2S 0.08826 -0.33575 -0.17541 0.01591 0.05282 154 19 H 1S 0.00000 0.00000 -0.00991 0.00000 0.03513 155 2S -0.00002 0.00000 -0.29380 0.00000 -0.15845 156 20 H 1S -0.06431 0.07261 -0.06829 -0.17783 -0.00345 157 2S 0.24365 -0.58728 -0.42739 0.42777 -0.11248 158 21 H 1S 0.06428 -0.07261 -0.06829 0.17783 -0.00344 159 2S -0.24356 0.58727 -0.42739 -0.42776 -0.11247 160 22 O 1S 0.00190 0.00537 0.00954 0.00388 0.00229 161 2S 0.44209 0.05188 0.19753 -0.11118 0.07820 162 2PX -0.30807 0.13610 -0.02323 -0.20713 0.15081 163 2PY -0.32023 0.01643 -0.06141 0.30915 -0.20318 164 2PZ -0.05516 0.07107 -0.46943 -0.37966 0.04093 165 3S -0.88567 -0.00105 -0.58195 0.26861 -0.20556 166 3PX 0.66927 -0.27155 0.06350 0.32827 -0.23277 167 3PY 0.58564 0.03426 0.10342 -0.54795 0.39005 168 3PZ 0.03917 -0.16013 0.83287 0.60794 -0.11665 169 4XX 0.11432 0.05877 0.12319 -0.13096 0.03736 170 4YY 0.08805 0.03568 -0.00995 0.03474 -0.05768 171 4ZZ 0.20918 -0.03515 0.07689 0.00923 0.09936 172 4XY -0.01815 0.00889 -0.06245 0.04509 0.00823 173 4XZ -0.04245 -0.00819 -0.00819 -0.08279 -0.01765 174 4YZ -0.00294 -0.00092 -0.05037 -0.02000 0.00436 175 23 O 1S -0.00190 -0.00537 0.00954 -0.00388 0.00229 176 2S -0.44208 -0.05188 0.19753 0.11118 0.07819 177 2PX 0.30807 -0.13610 -0.02323 0.20713 0.15080 178 2PY -0.32023 0.01643 0.06141 0.30915 0.20318 179 2PZ 0.05517 -0.07107 -0.46943 0.37966 0.04094 180 3S 0.88568 0.00105 -0.58196 -0.26861 -0.20552 181 3PX -0.66927 0.27155 0.06349 -0.32827 -0.23273 182 3PY 0.58563 0.03426 -0.10343 -0.54795 -0.39005 183 3PZ -0.03918 0.16013 0.83287 -0.60795 -0.11668 184 4XX -0.11431 -0.05877 0.12319 0.13096 0.03735 185 4YY -0.08805 -0.03568 -0.00995 -0.03474 -0.05768 186 4ZZ -0.20918 0.03515 0.07689 -0.00923 0.09937 187 4XY -0.01814 0.00889 0.06245 0.04509 -0.00823 188 4XZ 0.04245 0.00819 -0.00819 0.08279 -0.01765 189 4YZ -0.00294 -0.00092 0.05037 -0.02000 -0.00436 111 112 113 114 115 V V V V V Eigenvalues -- 1.17472 1.19813 1.21363 1.25612 1.30464 1 1 C 1S -0.00501 0.01175 -0.01640 0.02559 0.00933 2 2S -0.06081 0.14356 -0.32152 0.44384 0.41909 3 2PX 0.01479 -0.05463 -0.04135 -0.10414 -0.17216 4 2PY 0.01831 0.00909 -0.03457 0.09782 0.09357 5 2PZ 0.05492 0.03654 0.01996 0.04127 0.08132 6 3S 0.49316 -0.30483 -0.12368 -0.61395 -1.10279 7 3PX -0.18431 0.06859 0.93861 0.62788 1.47218 8 3PY 0.28073 0.14258 -1.46330 -0.41669 -0.35982 9 3PZ -0.09338 -0.03535 -0.50252 -0.33570 -0.75891 10 4XX -0.08942 0.00348 -0.07209 0.03329 0.03919 11 4YY -0.00030 0.02308 -0.01597 0.08117 0.00823 12 4ZZ 0.08224 -0.00516 0.02717 -0.08145 -0.01965 13 4XY 0.00867 0.07275 0.03849 -0.02562 0.05773 14 4XZ -0.07761 -0.03589 0.03018 -0.02129 -0.03414 15 4YZ 0.02509 0.09594 -0.01660 -0.14056 -0.03476 16 2 C 1S 0.00501 0.01175 0.01640 0.02559 -0.00933 17 2S 0.06085 0.14357 0.32152 0.44384 -0.41909 18 2PX -0.01479 -0.05463 0.04135 -0.10414 0.17216 19 2PY 0.01831 -0.00909 -0.03457 -0.09782 0.09357 20 2PZ -0.05491 0.03654 -0.01996 0.04126 -0.08132 21 3S -0.49328 -0.30483 0.12368 -0.61394 1.10279 22 3PX 0.18434 0.06859 -0.93861 0.62786 -1.47218 23 3PY 0.28069 -0.14258 -1.46331 0.41669 -0.35983 24 3PZ 0.09336 -0.03536 0.50252 -0.33568 0.75891 25 4XX 0.08942 0.00348 0.07209 0.03329 -0.03918 26 4YY 0.00031 0.02308 0.01597 0.08116 -0.00823 27 4ZZ -0.08224 -0.00516 -0.02717 -0.08144 0.01964 28 4XY 0.00867 -0.07275 0.03849 0.02562 0.05773 29 4XZ 0.07761 -0.03589 -0.03018 -0.02129 0.03414 30 4YZ 0.02509 -0.09594 -0.01660 0.14057 -0.03477 31 3 C 1S 0.00234 -0.00356 -0.01383 -0.01914 0.01427 32 2S 0.05478 -0.12448 -0.43791 -0.30696 0.11372 33 2PX -0.01287 0.04354 -0.13005 -0.00867 -0.07765 34 2PY 0.04646 -0.08815 -0.18751 0.02956 0.36909 35 2PZ -0.02829 -0.00383 0.08158 -0.03367 0.04057 36 3S -0.11157 0.01897 0.71958 0.96426 -2.50040 37 3PX 0.50118 -0.11143 0.58299 0.26181 0.17171 38 3PY -0.33304 0.45513 1.81762 -0.66965 -1.00247 39 3PZ 1.08384 -0.60192 -0.19588 0.74792 -0.07485 40 4XX -0.07065 -0.01045 -0.00260 0.00805 -0.05409 41 4YY 0.02679 -0.02327 -0.15365 0.01598 0.08082 42 4ZZ 0.06127 0.00164 0.07809 -0.07214 -0.05689 43 4XY 0.08546 0.03405 -0.03542 -0.00106 0.01684 44 4XZ -0.07759 -0.06781 0.01902 -0.07086 0.02284 45 4YZ 0.12121 0.06521 0.04114 -0.01486 -0.06753 46 4 C 1S 0.01989 -0.04061 -0.02848 0.01596 -0.02447 47 2S 0.21713 -0.81138 -0.42870 0.30038 -0.41053 48 2PX 0.21288 0.02959 -0.03086 -0.25123 -0.07993 49 2PY -0.00277 0.05735 -0.00628 -0.03091 0.04151 50 2PZ 0.04753 0.05348 -0.09374 0.02994 0.04771 51 3S -1.17648 1.79015 2.17352 -1.15558 1.10592 52 3PX -1.51094 0.02918 -0.27868 0.53907 0.18138 53 3PY -0.28287 0.16606 -1.12562 -0.15632 0.51444 54 3PZ 0.02535 -0.37745 0.26988 0.37505 -0.08517 55 4XX 0.02533 0.02373 -0.02783 -0.02310 -0.03107 56 4YY 0.01085 -0.05232 0.00526 0.02717 -0.02691 57 4ZZ -0.01351 -0.10950 -0.02146 0.02609 0.01771 58 4XY 0.02157 -0.02265 0.03064 -0.13013 0.01476 59 4XZ 0.14405 0.04677 0.00325 0.08024 -0.03175 60 4YZ -0.03109 -0.11118 -0.06244 0.07676 0.06587 61 5 C 1S -0.01989 -0.04061 0.02848 0.01596 0.02447 62 2S -0.21715 -0.81138 0.42870 0.30039 0.41053 63 2PX -0.21289 0.02959 0.03086 -0.25123 0.07993 64 2PY -0.00277 -0.05735 -0.00629 0.03091 0.04151 65 2PZ -0.04753 0.05348 0.09374 0.02994 -0.04771 66 3S 1.17653 1.79014 -2.17352 -1.15559 -1.10592 67 3PX 1.51096 0.02918 0.27868 0.53906 -0.18139 68 3PY -0.28286 -0.16606 -1.12562 0.15633 0.51444 69 3PZ -0.02536 -0.37745 -0.26989 0.37505 0.08517 70 4XX -0.02533 0.02374 0.02783 -0.02310 0.03107 71 4YY -0.01085 -0.05232 -0.00526 0.02717 0.02691 72 4ZZ 0.01351 -0.10950 0.02146 0.02609 -0.01771 73 4XY 0.02157 0.02265 0.03064 0.13013 0.01475 74 4XZ -0.14405 0.04677 -0.00325 0.08024 0.03175 75 4YZ -0.03109 0.11118 -0.06244 -0.07676 0.06588 76 6 C 1S -0.00234 -0.00356 0.01383 -0.01914 -0.01427 77 2S -0.05481 -0.12448 0.43791 -0.30696 -0.11373 78 2PX 0.01286 0.04354 0.13005 -0.00867 0.07765 79 2PY 0.04646 0.08815 -0.18751 -0.02955 0.36909 80 2PZ 0.02829 -0.00383 -0.08158 -0.03367 -0.04057 81 3S 0.11166 0.01896 -0.71958 0.96428 2.50042 82 3PX -0.50113 -0.11143 -0.58300 0.26181 -0.17171 83 3PY -0.33306 -0.45513 1.81761 0.66963 -1.00248 84 3PZ -1.08388 -0.60192 0.19589 0.74793 0.07484 85 4XX 0.07065 -0.01046 0.00260 0.00805 0.05409 86 4YY -0.02680 -0.02327 0.15365 0.01598 -0.08082 87 4ZZ -0.06128 0.00164 -0.07809 -0.07214 0.05689 88 4XY 0.08546 -0.03405 -0.03542 0.00106 0.01684 89 4XZ 0.07759 -0.06781 -0.01902 -0.07086 -0.02284 90 4YZ 0.12121 -0.06521 0.04114 0.01486 -0.06753 91 7 H 1S 0.03632 0.07468 -0.46317 -0.12925 -0.24774 92 2S 0.02372 0.01514 -0.65370 -0.24001 -0.49419 93 8 H 1S -0.03632 0.07468 0.46317 -0.12925 0.24774 94 2S -0.02371 0.01514 0.65370 -0.24000 0.49420 95 9 H 1S 0.08007 -0.09550 -0.42733 0.08142 0.35272 96 2S 0.13224 -0.23879 -0.67522 0.05586 0.67297 97 10 H 1S 0.42169 -0.12346 -0.01613 0.04606 -0.16279 98 2S 0.44937 -0.24296 -0.14870 -0.25202 -0.32821 99 11 H 1S -0.42170 -0.12346 0.01613 0.04606 0.16279 100 2S -0.44938 -0.24295 0.14870 -0.25201 0.32821 101 12 H 1S -0.08009 -0.09550 0.42733 0.08141 -0.35272 102 2S -0.13226 -0.23879 0.67522 0.05585 -0.67298 103 13 C 1S 0.00000 -0.01390 0.00000 -0.05597 0.00000 104 2S 0.00001 -0.14680 0.00000 -0.93745 0.00001 105 2PX 0.00000 0.24172 0.00000 -0.19715 0.00000 106 2PY 0.04418 0.00000 -0.00435 0.00000 -0.03467 107 2PZ 0.00000 -0.10896 0.00000 -0.06711 0.00000 108 3S -0.00002 0.81382 0.00000 1.92250 -0.00001 109 3PX -0.00001 0.08233 0.00000 0.56701 0.00000 110 3PY 0.39231 0.00000 -0.42198 0.00000 0.18835 111 3PZ -0.00001 0.24003 0.00000 0.44977 0.00000 112 4XX 0.00000 -0.06371 0.00000 -0.03820 0.00000 113 4YY 0.00000 0.12433 0.00000 0.00005 0.00000 114 4ZZ 0.00000 -0.10822 0.00000 -0.08865 0.00000 115 4XY 0.10301 0.00000 0.00770 0.00000 0.08877 116 4XZ 0.00000 0.16340 0.00000 0.11354 0.00000 117 4YZ 0.00612 0.00000 0.07941 0.00000 0.05010 118 14 C 1S 0.01614 0.00719 0.03873 -0.02481 0.02993 119 2S 0.08961 0.08342 0.53206 -0.52095 0.52068 120 2PX 0.08485 -0.05246 -0.01335 -0.11815 0.07356 121 2PY -0.01645 0.03181 0.02150 0.05946 0.01945 122 2PZ -0.23944 0.18419 -0.11287 0.01832 0.15224 123 3S -0.11795 0.02944 -2.58047 1.06252 -0.96198 124 3PX -1.49652 -0.17970 0.20465 0.59903 -0.59455 125 3PY 0.60606 0.05130 -1.12364 -0.57264 0.14698 126 3PZ 1.39895 -0.20401 0.15659 -0.38137 -0.74465 127 4XX -0.04277 0.01152 -0.00149 -0.04682 0.09468 128 4YY 0.00875 -0.02487 0.00283 0.01510 0.02455 129 4ZZ 0.10832 0.04232 0.04470 -0.05706 -0.05443 130 4XY -0.02902 0.17125 0.04558 0.04267 -0.02552 131 4XZ -0.04727 0.05443 0.01105 -0.00876 -0.00397 132 4YZ -0.04152 0.00188 0.02232 -0.01394 -0.02740 133 15 C 1S -0.01614 0.00719 -0.03873 -0.02481 -0.02993 134 2S -0.08964 0.08342 -0.53206 -0.52095 -0.52067 135 2PX -0.08486 -0.05246 0.01335 -0.11815 -0.07356 136 2PY -0.01644 -0.03182 0.02151 -0.05946 0.01945 137 2PZ 0.23944 0.18419 0.11287 0.01832 -0.15224 138 3S 0.11799 0.02943 2.58047 1.06252 0.96196 139 3PX 1.49652 -0.17971 -0.20465 0.59903 0.59454 140 3PY 0.60605 -0.05130 -1.12364 0.57265 0.14697 141 3PZ -1.39893 -0.20401 -0.15659 -0.38137 0.74465 142 4XX 0.04276 0.01152 0.00148 -0.04682 -0.09467 143 4YY -0.00876 -0.02487 -0.00283 0.01510 -0.02455 144 4ZZ -0.10832 0.04232 -0.04470 -0.05706 0.05443 145 4XY -0.02902 -0.17125 0.04558 -0.04267 -0.02552 146 4XZ 0.04727 0.05443 -0.01105 -0.00876 0.00397 147 4YZ -0.04152 -0.00188 0.02232 0.01394 -0.02740 148 16 H 1S 0.00000 -0.06582 0.00000 -0.24175 0.00000 149 2S 0.00001 -0.19773 0.00000 -0.60202 0.00001 150 17 H 1S 0.32756 0.05612 0.12753 -0.22870 -0.00277 151 2S 0.54260 -0.25657 0.23292 -0.35250 -0.03317 152 18 H 1S -0.32756 0.05612 -0.12753 -0.22870 0.00277 153 2S -0.54260 -0.25656 -0.23292 -0.35251 0.03317 154 19 H 1S 0.00000 0.17197 0.00000 -0.10907 0.00000 155 2S 0.00000 -0.28983 0.00000 -0.00535 0.00000 156 20 H 1S -0.14715 -0.11396 -0.16875 0.06693 -0.15934 157 2S -0.14110 -0.21316 -0.14912 0.41108 -0.16168 158 21 H 1S 0.14715 -0.11396 0.16875 0.06693 0.15934 159 2S 0.14111 -0.21315 0.14912 0.41108 0.16167 160 22 O 1S 0.00935 0.02306 0.01094 0.00359 0.01062 161 2S 0.13810 0.31593 0.25161 -0.03028 0.30743 162 2PX 0.13198 0.22498 -0.03648 -0.03222 0.16528 163 2PY -0.07485 -0.02260 0.12380 -0.22475 0.08242 164 2PZ -0.25737 0.15947 0.00314 0.05225 -0.10696 165 3S -0.79166 -0.83115 -0.39701 -0.21924 -0.44220 166 3PX -0.59167 -0.35908 0.23197 0.06028 -0.24442 167 3PY 0.08563 -0.08066 -0.15583 0.37527 -0.16956 168 3PZ 0.46958 -0.25981 -0.17457 -0.21274 0.34175 169 4XX 0.09198 0.16879 0.10471 0.01708 0.10631 170 4YY 0.03869 -0.05034 0.11927 -0.10714 0.13117 171 4ZZ -0.01049 0.17086 -0.00251 0.10983 0.01004 172 4XY -0.01272 -0.04229 -0.01063 -0.01623 0.00896 173 4XZ 0.05984 -0.05690 -0.05356 0.01412 -0.11543 174 4YZ -0.04358 0.08436 0.00184 0.00736 -0.09370 175 23 O 1S -0.00935 0.02306 -0.01094 0.00359 -0.01062 176 2S -0.13810 0.31593 -0.25161 -0.03029 -0.30743 177 2PX -0.13198 0.22498 0.03649 -0.03222 -0.16528 178 2PY -0.07486 0.02260 0.12380 0.22475 0.08241 179 2PZ 0.25737 0.15947 -0.00314 0.05225 0.10695 180 3S 0.79166 -0.83115 0.39701 -0.21924 0.44220 181 3PX 0.59168 -0.35908 -0.23197 0.06029 0.24442 182 3PY 0.08565 0.08066 -0.15584 -0.37528 -0.16955 183 3PZ -0.46957 -0.25980 0.17457 -0.21274 -0.34174 184 4XX -0.09198 0.16879 -0.10471 0.01708 -0.10631 185 4YY -0.03869 -0.05034 -0.11927 -0.10714 -0.13117 186 4ZZ 0.01049 0.17086 0.00251 0.10983 -0.01004 187 4XY -0.01272 0.04229 -0.01063 0.01623 0.00896 188 4XZ -0.05984 -0.05690 0.05356 0.01412 0.11543 189 4YZ -0.04358 -0.08436 0.00184 -0.00736 -0.09370 116 117 118 119 120 V V V V V Eigenvalues -- 1.33026 1.37317 1.39221 1.48506 1.48911 1 1 C 1S -0.00282 0.01586 0.00309 0.01405 0.00835 2 2S -0.05595 0.29058 0.08687 0.23262 0.17287 3 2PX 0.06069 -0.01365 -0.05233 -0.06949 -0.09045 4 2PY -0.03377 0.01340 -0.00887 0.01450 0.09297 5 2PZ -0.01714 0.04446 -0.01292 -0.00080 -0.12403 6 3S -0.27020 -0.53758 -0.12551 -1.01607 0.00957 7 3PX 0.01535 0.38841 -0.00562 0.58498 0.49832 8 3PY 0.18539 0.48813 0.03111 -0.94995 -0.54886 9 3PZ -0.06192 -0.05597 0.02031 -0.26841 -0.23693 10 4XX 0.11371 0.04493 -0.01327 -0.03221 -0.01593 11 4YY -0.00681 0.01590 0.00012 -0.01091 0.04289 12 4ZZ -0.11162 -0.03135 0.01517 0.05083 -0.03543 13 4XY -0.01457 0.03342 0.12132 0.02237 0.18491 14 4XZ 0.09161 -0.02026 -0.00005 -0.08560 -0.12370 15 4YZ 0.07016 0.00592 0.17701 -0.01857 0.37985 16 2 C 1S -0.00282 -0.01586 0.00309 -0.01405 0.00835 17 2S -0.05594 -0.29058 0.08687 -0.23263 0.17286 18 2PX 0.06069 0.01365 -0.05233 0.06949 -0.09045 19 2PY 0.03377 0.01340 0.00887 0.01450 -0.09297 20 2PZ -0.01714 -0.04446 -0.01292 0.00080 -0.12403 21 3S -0.27023 0.53758 -0.12550 1.01607 0.00960 22 3PX 0.01537 -0.38841 -0.00563 -0.58499 0.49831 23 3PY -0.18539 0.48813 -0.03111 -0.94996 0.54883 24 3PZ -0.06193 0.05597 0.02031 0.26841 -0.23692 25 4XX 0.11372 -0.04493 -0.01327 0.03221 -0.01593 26 4YY -0.00681 -0.01590 0.00012 0.01090 0.04289 27 4ZZ -0.11162 0.03135 0.01517 -0.05083 -0.03543 28 4XY 0.01457 0.03342 -0.12132 0.02237 -0.18491 29 4XZ 0.09161 0.02026 -0.00005 0.08560 -0.12369 30 4YZ -0.07016 0.00592 -0.17701 -0.01856 -0.37985 31 3 C 1S -0.02341 0.01429 0.03460 -0.00862 -0.04616 32 2S -0.30015 0.13368 0.64626 -0.12950 -0.60584 33 2PX -0.04857 0.00990 -0.16799 -0.11765 0.00608 34 2PY 0.03299 0.12142 -0.00803 0.12078 0.07921 35 2PZ 0.01154 -0.08750 -0.00399 0.07881 -0.08645 36 3S 1.20706 -0.88042 -1.62034 0.02585 2.08626 37 3PX 0.16327 0.08779 0.34294 0.34229 -0.37118 38 3PY -0.07948 -0.87514 -0.09173 -0.21159 -0.64507 39 3PZ 0.16384 0.82951 -0.42527 -0.32859 0.90597 40 4XX -0.13192 -0.07122 0.02892 -0.07290 -0.12539 41 4YY -0.01574 0.08164 0.01040 0.00390 0.03173 42 4ZZ 0.11574 0.00183 0.01701 0.03978 0.04486 43 4XY 0.09488 0.00508 0.03795 0.12352 -0.12599 44 4XZ -0.03938 0.05557 -0.04724 -0.03098 0.00671 45 4YZ 0.19710 0.04258 -0.02747 0.05196 0.05840 46 4 C 1S 0.02617 -0.00143 -0.02751 -0.00141 0.02379 47 2S 0.20627 -0.04984 -0.24089 -0.09542 0.15080 48 2PX -0.03412 0.07912 -0.09231 0.01147 0.01570 49 2PY -0.02537 0.01993 -0.00392 0.00965 0.00432 50 2PZ -0.05260 0.04297 -0.07029 0.01873 0.15389 51 3S -0.82736 -0.36676 1.19138 0.29201 -1.45812 52 3PX 0.00274 -0.72455 0.11212 -0.22858 -0.04723 53 3PY -0.23933 0.01692 0.33217 0.10146 -0.41157 54 3PZ 0.19930 0.11393 -0.22579 -0.03368 0.34658 55 4XX 0.11471 0.00424 -0.04485 0.00584 -0.02550 56 4YY 0.03043 -0.00595 -0.02922 -0.00584 0.01745 57 4ZZ -0.10868 -0.01006 0.02028 0.00335 0.00873 58 4XY -0.02528 0.00929 0.00975 0.01887 0.04817 59 4XZ 0.03722 0.05087 -0.05077 0.02369 -0.06493 60 4YZ -0.18565 0.01579 -0.02148 -0.00971 0.09181 61 5 C 1S 0.02617 0.00143 -0.02751 0.00141 0.02379 62 2S 0.20627 0.04985 -0.24089 0.09542 0.15080 63 2PX -0.03412 -0.07912 -0.09231 -0.01147 0.01570 64 2PY 0.02537 0.01993 0.00392 0.00966 -0.00432 65 2PZ -0.05260 -0.04297 -0.07029 -0.01873 0.15389 66 3S -0.82735 0.36674 1.19138 -0.29197 -1.45812 67 3PX 0.00273 0.72455 0.11213 0.22858 -0.04723 68 3PY 0.23932 0.01693 -0.33216 0.10145 0.41157 69 3PZ 0.19930 -0.11393 -0.22579 0.03367 0.34658 70 4XX 0.11471 -0.00424 -0.04485 -0.00584 -0.02550 71 4YY 0.03043 0.00595 -0.02922 0.00584 0.01745 72 4ZZ -0.10868 0.01006 0.02028 -0.00335 0.00873 73 4XY 0.02528 0.00929 -0.00975 0.01887 -0.04817 74 4XZ 0.03722 -0.05087 -0.05077 -0.02369 -0.06493 75 4YZ 0.18565 0.01579 0.02148 -0.00971 -0.09181 76 6 C 1S -0.02341 -0.01429 0.03460 0.00862 -0.04616 77 2S -0.30015 -0.13368 0.64626 0.12952 -0.60584 78 2PX -0.04857 -0.00990 -0.16799 0.11765 0.00608 79 2PY -0.03300 0.12142 0.00803 0.12078 -0.07921 80 2PZ 0.01154 0.08750 -0.00399 -0.07881 -0.08645 81 3S 1.20702 0.88044 -1.62032 -0.02590 2.08626 82 3PX 0.16327 -0.08779 0.34294 -0.34228 -0.37119 83 3PY 0.07950 -0.87513 0.09173 -0.21161 0.64507 84 3PZ 0.16384 -0.82951 -0.42527 0.32857 0.90598 85 4XX -0.13192 0.07121 0.02892 0.07291 -0.12538 86 4YY -0.01573 -0.08164 0.01040 -0.00390 0.03173 87 4ZZ 0.11573 -0.00182 0.01701 -0.03978 0.04486 88 4XY -0.09488 0.00508 -0.03795 0.12351 0.12599 89 4XZ -0.03938 -0.05557 -0.04724 0.03098 0.00671 90 4YZ -0.19710 0.04257 0.02747 0.05196 -0.05840 91 7 H 1S -0.00277 0.06751 0.04528 -0.17091 -0.21516 92 2S 0.04716 0.07218 0.02322 -0.31005 -0.31103 93 8 H 1S -0.00277 -0.06751 0.04528 0.17091 -0.21516 94 2S 0.04715 -0.07218 0.02322 0.31006 -0.31103 95 9 H 1S -0.12944 0.22738 0.20382 0.00644 -0.11409 96 2S -0.05304 0.33863 0.26311 0.14115 0.04757 97 10 H 1S 0.17521 0.13040 -0.05705 -0.00832 0.11205 98 2S 0.01172 0.15059 -0.21654 0.00915 0.15209 99 11 H 1S 0.17521 -0.13040 -0.05705 0.00832 0.11205 100 2S 0.01172 -0.15058 -0.21654 -0.00915 0.15210 101 12 H 1S -0.12943 -0.22738 0.20382 -0.00644 -0.11409 102 2S -0.05303 -0.33863 0.26311 -0.14115 0.04757 103 13 C 1S -0.00607 0.00000 -0.05694 0.00000 -0.01386 104 2S -0.18858 0.00000 -0.86795 0.00000 -0.07580 105 2PX -0.00923 0.00000 0.00328 0.00000 -0.09820 106 2PY 0.00000 -0.24661 0.00000 -0.04882 0.00000 107 2PZ 0.01168 0.00000 -0.00944 0.00000 -0.00799 108 3S 0.35084 0.00000 3.33244 0.00000 -0.09355 109 3PX -0.20305 0.00000 0.06733 -0.00001 0.37208 110 3PY 0.00000 -1.43033 0.00000 -0.07767 0.00000 111 3PZ -0.33908 0.00000 -0.51638 -0.00001 0.38828 112 4XX -0.13356 0.00000 -0.08206 0.00000 0.06444 113 4YY 0.03340 0.00000 0.07166 0.00000 -0.08701 114 4ZZ 0.07884 0.00000 0.01559 0.00000 -0.00587 115 4XY 0.00000 -0.13367 0.00000 -0.37378 0.00000 116 4XZ 0.03249 0.00000 -0.04706 0.00000 -0.05136 117 4YZ 0.00000 0.17683 0.00000 -0.39219 0.00000 118 14 C 1S 0.00505 -0.00981 0.01214 0.01557 0.01870 119 2S 0.06415 0.00731 0.22435 0.30152 0.24433 120 2PX 0.04372 0.03670 0.08092 -0.03879 -0.06988 121 2PY 0.02060 -0.00004 0.04597 -0.02594 0.05129 122 2PZ -0.07386 -0.07987 0.03617 -0.01899 0.07428 123 3S -0.32215 0.03704 -0.66250 -1.07014 -0.90727 124 3PX -0.25852 0.23546 0.41569 0.77946 0.37667 125 3PY 0.00857 1.77453 0.14002 -0.09666 -0.07298 126 3PZ 0.00795 0.43392 -0.07032 0.07874 -0.69516 127 4XX 0.15452 -0.16717 -0.13106 -0.04144 0.02581 128 4YY -0.00824 0.02513 0.03533 0.01326 0.08432 129 4ZZ -0.14874 0.10578 0.09731 0.03696 -0.09215 130 4XY 0.10623 -0.00806 0.06101 -0.10834 -0.08835 131 4XZ 0.13209 0.03045 0.05746 -0.04565 -0.12957 132 4YZ 0.19005 -0.05541 -0.08876 0.05204 0.06762 133 15 C 1S 0.00505 0.00981 0.01214 -0.01557 0.01870 134 2S 0.06415 -0.00731 0.22435 -0.30153 0.24433 135 2PX 0.04372 -0.03670 0.08092 0.03879 -0.06988 136 2PY -0.02060 -0.00004 -0.04597 -0.02594 -0.05129 137 2PZ -0.07386 0.07987 0.03617 0.01899 0.07428 138 3S -0.32214 -0.03704 -0.66249 1.07018 -0.90724 139 3PX -0.25852 -0.23547 0.41569 -0.77947 0.37665 140 3PY -0.00860 1.77453 -0.14001 -0.09666 0.07298 141 3PZ 0.00795 -0.43391 -0.07031 -0.07873 -0.69516 142 4XX 0.15452 0.16717 -0.13106 0.04143 0.02581 143 4YY -0.00824 -0.02513 0.03533 -0.01326 0.08432 144 4ZZ -0.14874 -0.10578 0.09731 -0.03696 -0.09215 145 4XY -0.10623 -0.00806 -0.06101 -0.10834 0.08834 146 4XZ 0.13209 -0.03045 0.05746 0.04565 -0.12957 147 4YZ -0.19005 -0.05541 0.08876 0.05204 -0.06762 148 16 H 1S 0.09299 0.00000 -0.28864 0.00000 -0.09437 149 2S -0.04034 0.00000 -0.25163 0.00000 -0.15978 150 17 H 1S -0.00590 0.18160 0.09566 0.07142 -0.03621 151 2S 0.14142 0.44256 0.04666 0.17430 -0.13543 152 18 H 1S -0.00590 -0.18160 0.09566 -0.07142 -0.03621 153 2S 0.14142 -0.44256 0.04666 -0.17429 -0.13544 154 19 H 1S -0.06727 0.00000 -0.35656 0.00000 0.06259 155 2S -0.09454 0.00000 -0.45932 0.00000 0.22668 156 20 H 1S 0.16523 -0.14234 -0.08949 -0.04477 0.12170 157 2S 0.04789 -0.17048 -0.07685 -0.12121 0.06194 158 21 H 1S 0.16523 0.14234 -0.08949 0.04477 0.12170 159 2S 0.04788 0.17048 -0.07685 0.12121 0.06194 160 22 O 1S 0.00321 0.01820 0.00803 -0.01342 -0.02292 161 2S -0.00574 0.25208 -0.02521 -0.15243 -0.29512 162 2PX -0.15152 -0.33634 -0.36392 0.05181 0.01990 163 2PY -0.02551 0.19515 0.09170 -0.04160 -0.04690 164 2PZ -0.16728 0.26204 0.06033 0.09323 0.08195 165 3S -0.14562 -0.80080 -0.34056 0.70728 1.07960 166 3PX 0.32643 1.14427 1.13780 0.05975 0.08739 167 3PY -0.00630 -0.79637 -0.49086 0.08402 0.25333 168 3PZ 0.38073 -0.92799 -0.39673 -0.43168 -0.21609 169 4XX -0.08748 0.06773 0.02610 -0.18658 -0.10104 170 4YY -0.01752 0.17929 -0.05951 -0.01704 -0.03788 171 4ZZ 0.11006 -0.03962 0.04399 0.07904 -0.10443 172 4XY -0.08224 -0.08035 -0.10307 0.26974 0.08051 173 4XZ -0.09757 0.04225 0.06749 0.04382 0.02538 174 4YZ -0.11395 0.05722 0.02278 0.21663 -0.02660 175 23 O 1S 0.00321 -0.01820 0.00803 0.01342 -0.02292 176 2S -0.00574 -0.25208 -0.02521 0.15244 -0.29512 177 2PX -0.15152 0.33634 -0.36392 -0.05181 0.01990 178 2PY 0.02551 0.19515 -0.09170 -0.04160 0.04690 179 2PZ -0.16727 -0.26204 0.06033 -0.09323 0.08195 180 3S -0.14562 0.80080 -0.34056 -0.70732 1.07958 181 3PX 0.32644 -1.14427 1.13779 -0.05975 0.08739 182 3PY 0.00630 -0.79637 0.49086 0.08403 -0.25333 183 3PZ 0.38072 0.92799 -0.39672 0.43168 -0.21608 184 4XX -0.08748 -0.06773 0.02610 0.18658 -0.10104 185 4YY -0.01752 -0.17929 -0.05951 0.01704 -0.03788 186 4ZZ 0.11006 0.03963 0.04399 -0.07904 -0.10444 187 4XY 0.08224 -0.08035 0.10307 0.26974 -0.08050 188 4XZ -0.09757 -0.04226 0.06749 -0.04383 0.02538 189 4YZ 0.11395 0.05722 -0.02278 0.21663 0.02660 121 122 123 124 125 V V V V V Eigenvalues -- 1.53247 1.58343 1.60917 1.62643 1.63876 1 1 C 1S 0.00759 -0.00323 -0.01481 -0.01647 -0.00161 2 2S 0.30263 0.00661 -0.30168 -0.27350 -0.30632 3 2PX -0.16144 -0.12733 0.11914 0.04396 0.16409 4 2PY 0.06787 -0.01348 0.04063 0.05750 -0.11957 5 2PZ 0.08314 -0.03533 0.03133 -0.11706 -0.13242 6 3S 0.15473 0.25094 1.58109 1.75063 -0.56764 7 3PX 0.37152 -0.24743 -0.92749 -1.03309 -0.34919 8 3PY -0.49516 0.01838 0.80080 1.15317 0.85784 9 3PZ -0.07413 0.05672 0.36117 0.67106 0.24040 10 4XX -0.10795 -0.07674 0.06635 -0.24485 -0.07409 11 4YY 0.05969 -0.00548 0.01711 0.03315 -0.01278 12 4ZZ 0.02632 0.08315 -0.08131 0.22016 0.10214 13 4XY 0.01186 0.18244 0.02671 -0.01172 -0.06219 14 4XZ -0.09647 0.09027 0.09329 -0.12572 -0.03463 15 4YZ -0.16814 0.17795 0.06123 -0.03699 0.04615 16 2 C 1S 0.00759 -0.00323 0.01481 0.01647 -0.00161 17 2S 0.30263 0.00661 0.30167 0.27351 -0.30633 18 2PX -0.16144 -0.12733 -0.11914 -0.04396 0.16409 19 2PY -0.06787 0.01348 0.04063 0.05750 0.11957 20 2PZ 0.08314 -0.03534 -0.03133 0.11706 -0.13242 21 3S 0.15474 0.25095 -1.58110 -1.75063 -0.56761 22 3PX 0.37151 -0.24744 0.92748 1.03309 -0.34920 23 3PY 0.49515 -0.01839 0.80079 1.15318 -0.85785 24 3PZ -0.07412 0.05673 -0.36116 -0.67105 0.24039 25 4XX -0.10795 -0.07675 -0.06636 0.24485 -0.07409 26 4YY 0.05968 -0.00548 -0.01711 -0.03315 -0.01278 27 4ZZ 0.02632 0.08315 0.08131 -0.22017 0.10213 28 4XY -0.01186 -0.18244 0.02671 -0.01173 0.06219 29 4XZ -0.09647 0.09027 -0.09329 0.12572 -0.03463 30 4YZ 0.16814 -0.17795 0.06123 -0.03699 -0.04616 31 3 C 1S 0.02463 0.06371 0.00149 0.00180 -0.04104 32 2S 0.25371 0.69598 0.14976 0.22895 -0.45475 33 2PX 0.01905 0.03973 0.00382 0.03425 -0.06268 34 2PY 0.04124 -0.00777 -0.03969 -0.05623 -0.06718 35 2PZ 0.00824 -0.05241 0.03090 0.01264 -0.00163 36 3S -0.88657 -2.81051 0.54841 0.38218 1.76659 37 3PX -0.40302 0.81424 0.31635 -0.00301 0.29041 38 3PY -0.32180 0.01045 -0.35071 -0.41024 0.60084 39 3PZ -0.24048 0.61545 0.61927 0.08487 -0.06877 40 4XX 0.06027 -0.00953 0.10402 -0.22642 0.08614 41 4YY 0.03793 0.02304 0.00953 0.04342 -0.07225 42 4ZZ -0.07694 0.04000 -0.10191 0.19527 -0.03807 43 4XY -0.02785 0.15270 -0.16108 -0.04292 0.14694 44 4XZ 0.04534 -0.13985 0.15956 -0.04782 -0.13653 45 4YZ 0.00105 -0.03063 -0.18503 0.27022 -0.09674 46 4 C 1S -0.04692 -0.00598 0.05388 0.02004 0.01565 47 2S -0.68411 -0.01384 0.70846 0.30566 0.20735 48 2PX 0.07156 0.05425 0.00838 -0.16882 0.09857 49 2PY 0.11405 -0.03493 0.02305 -0.05811 -0.01234 50 2PZ 0.10840 -0.02128 -0.04561 -0.06519 0.03691 51 3S 1.48338 0.33227 -2.70817 -0.98941 -0.66813 52 3PX -0.11781 -0.16370 -0.46567 1.02566 -0.59368 53 3PY 0.16902 0.16080 0.59085 0.20476 -0.24931 54 3PZ -0.36315 -0.10201 0.21305 0.30521 0.04419 55 4XX 0.00002 -0.04127 -0.01413 0.02087 -0.09378 56 4YY -0.04108 -0.05762 -0.02078 0.03248 -0.01758 57 4ZZ -0.02406 0.10944 0.06444 -0.05082 0.11876 58 4XY -0.02644 -0.12160 0.06064 0.04400 -0.34910 59 4XZ 0.03820 0.19256 -0.06555 -0.14583 0.25473 60 4YZ 0.08955 0.00375 0.12744 -0.10788 0.08594 61 5 C 1S -0.04692 -0.00598 -0.05388 -0.02005 0.01565 62 2S -0.68411 -0.01383 -0.70847 -0.30567 0.20735 63 2PX 0.07156 0.05425 -0.00838 0.16882 0.09857 64 2PY -0.11405 0.03493 0.02305 -0.05811 0.01234 65 2PZ 0.10840 -0.02128 0.04561 0.06518 0.03691 66 3S 1.48336 0.33225 2.70818 0.98944 -0.66814 67 3PX -0.11781 -0.16369 0.46566 -1.02566 -0.59370 68 3PY -0.16902 -0.16080 0.59086 0.20475 0.24931 69 3PZ -0.36314 -0.10200 -0.21305 -0.30521 0.04419 70 4XX 0.00002 -0.04127 0.01413 -0.02087 -0.09378 71 4YY -0.04108 -0.05762 0.02078 -0.03248 -0.01757 72 4ZZ -0.02406 0.10944 -0.06444 0.05082 0.11876 73 4XY 0.02644 0.12160 0.06065 0.04399 0.34910 74 4XZ 0.03820 0.19256 0.06555 0.14583 0.25473 75 4YZ -0.08956 -0.00375 0.12744 -0.10788 -0.08595 76 6 C 1S 0.02463 0.06371 -0.00149 -0.00180 -0.04104 77 2S 0.25371 0.69598 -0.14976 -0.22893 -0.45475 78 2PX 0.01905 0.03973 -0.00382 -0.03424 -0.06268 79 2PY -0.04124 0.00777 -0.03969 -0.05624 0.06718 80 2PZ 0.00824 -0.05241 -0.03090 -0.01264 -0.00163 81 3S -0.88657 -2.81051 -0.54838 -0.38225 1.76659 82 3PX -0.40302 0.81424 -0.31634 0.00302 0.29041 83 3PY 0.32180 -0.01044 -0.35072 -0.41023 -0.60083 84 3PZ -0.24047 0.61545 -0.61928 -0.08487 -0.06877 85 4XX 0.06027 -0.00953 -0.10402 0.22642 0.08614 86 4YY 0.03793 0.02304 -0.00953 -0.04342 -0.07225 87 4ZZ -0.07694 0.04000 0.10191 -0.19527 -0.03807 88 4XY 0.02785 -0.15270 -0.16108 -0.04292 -0.14694 89 4XZ 0.04535 -0.13985 -0.15957 0.04782 -0.13652 90 4YZ -0.00104 0.03062 -0.18503 0.27022 0.09675 91 7 H 1S -0.06382 0.14065 0.14911 0.25684 0.18381 92 2S -0.26677 0.05923 0.32986 0.47787 0.40268 93 8 H 1S -0.06382 0.14066 -0.14911 -0.25684 0.18381 94 2S -0.26677 0.05923 -0.32985 -0.47787 0.40268 95 9 H 1S 0.16966 0.31324 0.03022 0.03955 -0.29785 96 2S 0.20289 0.18864 0.08447 0.09459 -0.36700 97 10 H 1S -0.18409 -0.08177 0.31448 0.00475 0.17546 98 2S -0.03802 0.00522 0.24053 -0.32543 0.32397 99 11 H 1S -0.18409 -0.08177 -0.31448 -0.00475 0.17546 100 2S -0.03802 0.00521 -0.24053 0.32542 0.32397 101 12 H 1S 0.16966 0.31324 -0.03023 -0.03954 -0.29785 102 2S 0.20289 0.18864 -0.08447 -0.09458 -0.36700 103 13 C 1S -0.02898 0.03341 0.00000 0.00000 -0.01570 104 2S -0.18926 0.30294 0.00000 0.00001 -0.11491 105 2PX 0.04587 0.00906 0.00000 0.00000 -0.00573 106 2PY 0.00000 0.00000 -0.00183 -0.10632 0.00000 107 2PZ 0.05490 0.13299 0.00000 0.00000 -0.02849 108 3S 1.03033 -1.62880 -0.00001 -0.00003 0.53415 109 3PX 0.21142 -0.39405 0.00000 0.00000 0.17277 110 3PY 0.00000 0.00000 -0.01627 -0.23002 0.00000 111 3PZ -0.32803 -0.30493 0.00000 0.00000 0.24486 112 4XX -0.09602 0.01854 0.00000 0.00000 -0.02943 113 4YY -0.02135 -0.06833 0.00000 0.00000 -0.00996 114 4ZZ 0.08229 0.02556 0.00000 0.00000 0.03817 115 4XY 0.00000 0.00000 -0.08570 0.00657 0.00000 116 4XZ -0.17770 -0.08189 0.00000 0.00000 0.00637 117 4YZ 0.00000 0.00000 -0.09820 0.05157 0.00000 118 14 C 1S 0.02082 -0.06963 0.03406 0.00446 0.03857 119 2S 0.36750 -0.82424 0.34078 -0.00373 0.65770 120 2PX -0.05893 0.03009 0.03592 -0.02810 0.08043 121 2PY 0.06485 -0.04447 -0.05939 -0.01710 0.08693 122 2PZ 0.19221 0.03000 -0.07304 0.11918 0.10695 123 3S -0.92660 3.39540 -0.86422 0.52080 -1.51173 124 3PX 0.57357 0.07283 -1.06403 -0.11885 0.00825 125 3PY 0.03044 -0.97122 -0.26064 0.26450 0.24987 126 3PZ -0.73440 0.37222 0.92025 -0.50908 -0.23929 127 4XX 0.13730 0.07076 0.07268 0.03246 0.00327 128 4YY 0.06389 -0.05965 -0.04481 0.00320 0.04990 129 4ZZ -0.20038 -0.05343 0.03336 -0.01655 -0.03287 130 4XY -0.10128 -0.00774 0.15224 -0.04433 -0.04879 131 4XZ 0.04972 -0.04674 -0.00293 0.02550 -0.00365 132 4YZ 0.17311 -0.02544 0.14537 -0.02154 -0.04016 133 15 C 1S 0.02082 -0.06963 -0.03406 -0.00446 0.03857 134 2S 0.36750 -0.82424 -0.34077 0.00371 0.65770 135 2PX -0.05893 0.03009 -0.03591 0.02810 0.08043 136 2PY -0.06485 0.04447 -0.05939 -0.01710 -0.08693 137 2PZ 0.19221 0.03000 0.07304 -0.11918 0.10695 138 3S -0.92660 3.39539 0.86419 -0.52074 -1.51173 139 3PX 0.57356 0.07282 1.06403 0.11886 0.00823 140 3PY -0.03044 0.97121 -0.26063 0.26452 -0.24986 141 3PZ -0.73439 0.37221 -0.92026 0.50909 -0.23926 142 4XX 0.13730 0.07076 -0.07268 -0.03246 0.00327 143 4YY 0.06389 -0.05965 0.04481 -0.00320 0.04990 144 4ZZ -0.20038 -0.05343 -0.03336 0.01655 -0.03287 145 4XY 0.10128 0.00774 0.15224 -0.04433 0.04879 146 4XZ 0.04973 -0.04674 0.00294 -0.02550 -0.00365 147 4YZ -0.17311 0.02544 0.14537 -0.02154 0.04015 148 16 H 1S -0.15091 0.23721 0.00000 0.00000 -0.12958 149 2S 0.06822 0.37873 0.00000 0.00000 -0.24139 150 17 H 1S 0.01456 -0.33289 0.19170 -0.09936 0.19515 151 2S -0.21557 -0.34818 0.33171 -0.22333 0.12257 152 18 H 1S 0.01456 -0.33289 -0.19170 0.09935 0.19515 153 2S -0.21557 -0.34818 -0.33171 0.22332 0.12258 154 19 H 1S 0.00775 0.09725 0.00000 0.00000 0.00851 155 2S -0.08987 -0.00309 0.00000 0.00000 0.03403 156 20 H 1S -0.16261 -0.03249 0.12487 0.25859 -0.04858 157 2S -0.27085 -0.05539 0.00860 0.30267 -0.12054 158 21 H 1S -0.16261 -0.03248 -0.12487 -0.25859 -0.04858 159 2S -0.27085 -0.05538 -0.00860 -0.30268 -0.12055 160 22 O 1S -0.01488 0.01750 0.02798 0.01602 -0.01709 161 2S -0.12413 0.20423 0.51500 0.41997 -0.17263 162 2PX -0.05345 0.08223 0.09618 0.07751 -0.02674 163 2PY 0.06399 -0.08190 0.06640 0.10079 0.01920 164 2PZ 0.05827 -0.15338 -0.01342 0.06770 0.08576 165 3S 0.57286 -0.82452 -1.47522 -0.87427 0.67202 166 3PX 0.52602 -0.73341 -0.50072 -0.06614 0.31412 167 3PY -0.17945 0.30937 -0.18564 -0.33938 -0.02460 168 3PZ -0.17691 0.64762 0.08298 -0.07715 -0.28208 169 4XX -0.24638 0.03492 0.15775 0.03537 -0.08368 170 4YY 0.09699 0.17055 0.13112 0.19562 -0.06486 171 4ZZ 0.01069 -0.04090 0.06992 0.03987 -0.01214 172 4XY 0.00890 0.03834 0.11145 0.05149 -0.01221 173 4XZ -0.16688 -0.10269 -0.13999 -0.17387 0.01752 174 4YZ -0.16578 -0.03826 0.17204 -0.01142 -0.04722 175 23 O 1S -0.01488 0.01750 -0.02798 -0.01602 -0.01709 176 2S -0.12413 0.20423 -0.51501 -0.41998 -0.17263 177 2PX -0.05345 0.08223 -0.09618 -0.07750 -0.02674 178 2PY -0.06399 0.08190 0.06640 0.10079 -0.01920 179 2PZ 0.05827 -0.15338 0.01342 -0.06770 0.08576 180 3S 0.57286 -0.82453 1.47525 0.87429 0.67200 181 3PX 0.52602 -0.73341 0.50073 0.06613 0.31411 182 3PY 0.17945 -0.30937 -0.18564 -0.33939 0.02460 183 3PZ -0.17690 0.64762 -0.08298 0.07716 -0.28207 184 4XX -0.24638 0.03492 -0.15775 -0.03537 -0.08367 185 4YY 0.09699 0.17055 -0.13112 -0.19563 -0.06486 186 4ZZ 0.01069 -0.04089 -0.06992 -0.03987 -0.01214 187 4XY -0.00890 -0.03834 0.11145 0.05149 0.01221 188 4XZ -0.16688 -0.10270 0.13999 0.17387 0.01752 189 4YZ 0.16578 0.03826 0.17204 -0.01141 0.04722 126 127 128 129 130 V V V V V Eigenvalues -- 1.67129 1.69921 1.71233 1.74336 1.76611 1 1 C 1S -0.00258 0.00021 0.00300 0.00004 -0.00163 2 2S -0.14285 0.02533 0.18631 0.01358 -0.20652 3 2PX 0.12292 -0.04864 -0.07520 -0.04242 0.01662 4 2PY 0.07941 -0.03825 -0.06458 -0.06458 -0.00581 5 2PZ -0.02159 -0.03774 0.09829 0.01537 -0.03426 6 3S 0.24087 -0.11232 -0.20909 -0.51488 0.08256 7 3PX 0.08714 -0.00981 -0.03011 0.36629 -0.40087 8 3PY -0.32706 0.20432 0.19090 -0.43437 0.38696 9 3PZ -0.09803 0.16153 -0.13248 -0.09879 0.23691 10 4XX 0.14424 -0.29554 0.08218 -0.05833 -0.02429 11 4YY -0.06794 0.01909 0.06280 -0.04224 -0.04982 12 4ZZ -0.04554 0.27132 -0.15458 0.08804 0.08387 13 4XY -0.11427 -0.00495 -0.02219 -0.03912 0.16990 14 4XZ -0.09998 -0.15550 0.30364 -0.03220 -0.02192 15 4YZ -0.05347 -0.00590 0.00893 0.05203 -0.00261 16 2 C 1S -0.00258 0.00021 0.00300 -0.00004 -0.00163 17 2S -0.14284 0.02533 0.18632 -0.01357 -0.20652 18 2PX 0.12292 -0.04864 -0.07520 0.04242 0.01662 19 2PY -0.07940 0.03826 0.06458 -0.06458 0.00581 20 2PZ -0.02159 -0.03774 0.09829 -0.01537 -0.03426 21 3S 0.24083 -0.11234 -0.20912 0.51488 0.08256 22 3PX 0.08717 -0.00980 -0.03008 -0.36628 -0.40086 23 3PY 0.32709 -0.20431 -0.19087 -0.43436 -0.38696 24 3PZ -0.09804 0.16152 -0.13249 0.09878 0.23690 25 4XX 0.14424 -0.29553 0.08218 0.05833 -0.02429 26 4YY -0.06794 0.01909 0.06280 0.04224 -0.04982 27 4ZZ -0.04554 0.27132 -0.15458 -0.08805 0.08386 28 4XY 0.11427 0.00495 0.02219 -0.03911 -0.16990 29 4XZ -0.09998 -0.15550 0.30364 0.03220 -0.02192 30 4YZ 0.05347 0.00590 -0.00893 0.05204 0.00261 31 3 C 1S -0.00825 -0.01203 -0.01333 -0.00957 -0.02225 32 2S 0.03725 -0.11213 -0.12191 -0.08859 -0.07797 33 2PX -0.12332 -0.04267 0.06694 -0.00309 -0.05294 34 2PY 0.04239 -0.06126 -0.08033 -0.01873 -0.15422 35 2PZ -0.04466 -0.13124 -0.10701 0.06504 0.18171 36 3S 0.15533 0.51218 0.61628 0.21989 0.62472 37 3PX 0.11360 -0.16608 -0.18787 0.05030 -0.07781 38 3PY -0.46717 0.39834 0.44725 0.33205 0.96093 39 3PZ -0.04155 -0.05394 0.32774 0.49463 -0.05268 40 4XX -0.15857 0.00501 -0.11668 0.10074 0.12907 41 4YY 0.09016 -0.04600 -0.05698 0.01551 -0.05573 42 4ZZ 0.06109 0.03539 0.17333 -0.11648 -0.10548 43 4XY -0.17762 -0.10306 0.07710 0.09473 -0.02924 44 4XZ -0.04510 0.02962 0.03231 -0.19242 0.00852 45 4YZ 0.07839 -0.28594 -0.10892 -0.13630 0.11999 46 4 C 1S 0.00379 0.01303 0.00706 0.05489 0.02625 47 2S -0.08041 0.30679 -0.09002 0.64988 0.36177 48 2PX 0.00007 0.01971 -0.05477 -0.05434 -0.01060 49 2PY -0.00531 -0.16761 -0.04583 0.05857 0.11548 50 2PZ 0.03457 -0.05589 0.19575 -0.04870 -0.13394 51 3S 0.02359 -0.34831 -0.31428 -2.31805 -0.75776 52 3PX -0.12363 0.03006 0.21018 0.55455 0.10871 53 3PY 0.07975 0.12862 -0.22467 0.30858 -0.40103 54 3PZ -0.01430 0.08884 -0.15685 0.30613 0.22761 55 4XX 0.01864 -0.03252 -0.09763 -0.01739 -0.14468 56 4YY 0.05119 -0.10592 -0.16837 -0.02963 0.26046 57 4ZZ -0.06287 0.12226 0.28352 0.07868 -0.10034 58 4XY -0.15447 0.06346 0.05951 -0.05655 0.04569 59 4XZ 0.12681 -0.04658 -0.07126 0.02131 -0.04603 60 4YZ -0.13728 -0.20252 0.18189 0.11564 0.33033 61 5 C 1S 0.00379 0.01303 0.00706 -0.05489 0.02625 62 2S -0.08041 0.30679 -0.09001 -0.64990 0.36175 63 2PX 0.00007 0.01971 -0.05477 0.05434 -0.01059 64 2PY 0.00531 0.16761 0.04583 0.05858 -0.11548 65 2PZ 0.03457 -0.05589 0.19575 0.04871 -0.13394 66 3S 0.02360 -0.34829 -0.31432 2.31808 -0.75771 67 3PX -0.12364 0.03005 0.21019 -0.55455 0.10871 68 3PY -0.07975 -0.12862 0.22466 0.30857 0.40104 69 3PZ -0.01430 0.08883 -0.15684 -0.30614 0.22761 70 4XX 0.01864 -0.03252 -0.09763 0.01739 -0.14468 71 4YY 0.05119 -0.10593 -0.16837 0.02961 0.26046 72 4ZZ -0.06287 0.12226 0.28352 -0.07867 -0.10034 73 4XY 0.15447 -0.06346 -0.05951 -0.05655 -0.04569 74 4XZ 0.12682 -0.04658 -0.07126 -0.02131 -0.04603 75 4YZ 0.13728 0.20251 -0.18190 0.11565 -0.33033 76 6 C 1S -0.00825 -0.01203 -0.01333 0.00957 -0.02225 77 2S 0.03725 -0.11213 -0.12192 0.08860 -0.07797 78 2PX -0.12332 -0.04267 0.06694 0.00308 -0.05294 79 2PY -0.04239 0.06126 0.08034 -0.01873 0.15421 80 2PZ -0.04465 -0.13124 -0.10701 -0.06504 0.18172 81 3S 0.15532 0.51217 0.61628 -0.21992 0.62469 82 3PX 0.11360 -0.16608 -0.18787 -0.05029 -0.07782 83 3PY 0.46716 -0.39834 -0.44727 0.33208 -0.96093 84 3PZ -0.04155 -0.05394 0.32775 -0.49462 -0.05270 85 4XX -0.15857 0.00501 -0.11668 -0.10075 0.12907 86 4YY 0.09016 -0.04601 -0.05698 -0.01550 -0.05573 87 4ZZ 0.06109 0.03540 0.17333 0.11649 -0.10548 88 4XY 0.17762 0.10306 -0.07710 0.09473 0.02924 89 4XZ -0.04510 0.02962 0.03231 0.19242 0.00853 90 4YZ -0.07839 0.28594 0.10892 -0.13630 -0.11999 91 7 H 1S -0.22194 0.08246 0.09572 -0.10541 0.24560 92 2S -0.13439 0.08372 0.06494 -0.18185 0.19117 93 8 H 1S -0.22195 0.08245 0.09571 0.10541 0.24560 94 2S -0.13440 0.08371 0.06493 0.18184 0.19117 95 9 H 1S 0.04234 -0.11330 -0.11642 -0.13062 -0.21824 96 2S 0.16570 -0.19333 -0.22127 -0.13720 -0.44773 97 10 H 1S 0.06179 0.07467 -0.01858 0.05738 0.06145 98 2S 0.01021 0.00784 0.01436 -0.02998 0.03933 99 11 H 1S 0.06179 0.07467 -0.01858 -0.05738 0.06144 100 2S 0.01021 0.00784 0.01436 0.02998 0.03933 101 12 H 1S 0.04234 -0.11330 -0.11642 0.13063 -0.21824 102 2S 0.16570 -0.19333 -0.22128 0.13721 -0.44773 103 13 C 1S -0.03257 -0.00034 -0.01603 0.00000 -0.02697 104 2S -0.44427 -0.11558 -0.17715 0.00001 -0.49527 105 2PX 0.05817 -0.03842 0.08619 0.00000 -0.00983 106 2PY 0.00000 0.00000 0.00000 -0.13606 0.00000 107 2PZ -0.03694 -0.02642 -0.08841 0.00000 -0.08012 108 3S 2.19486 0.51618 1.29780 -0.00003 2.14867 109 3PX 0.26607 0.07361 0.01317 -0.00001 0.27217 110 3PY 0.00000 0.00000 0.00000 -0.44775 -0.00001 111 3PZ -0.52940 -0.24758 -0.18285 0.00001 -0.48333 112 4XX 0.01939 0.02693 -0.10737 0.00000 0.06059 113 4YY 0.07311 0.05192 0.22712 0.00000 0.13843 114 4ZZ -0.09990 -0.06057 -0.12582 0.00000 -0.15362 115 4XY 0.00000 0.00000 0.00000 0.07006 0.00000 116 4XZ -0.12514 -0.02124 0.10800 0.00000 -0.04500 117 4YZ 0.00000 0.00000 0.00000 0.23114 0.00000 118 14 C 1S 0.00528 0.00114 0.00756 0.04809 0.00318 119 2S 0.06400 -0.24196 0.05848 0.47022 -0.16581 120 2PX 0.08484 -0.06119 0.07165 0.02772 -0.02225 121 2PY -0.11583 -0.19511 -0.07907 -0.08859 -0.09280 122 2PZ 0.09394 -0.05847 -0.00060 0.00112 -0.09675 123 3S 0.04762 -0.16864 -0.36234 -2.23043 0.06786 124 3PX -0.50452 0.06164 0.01463 -0.08705 -0.16373 125 3PY 0.02680 0.55519 0.37309 -0.36797 0.41341 126 3PZ -0.21177 0.09343 -0.06643 0.02574 0.38808 127 4XX -0.09921 -0.02083 -0.04935 0.13457 0.04836 128 4YY 0.20062 0.07567 0.09304 -0.01868 -0.03593 129 4ZZ -0.10180 -0.02802 -0.05877 -0.09296 0.00038 130 4XY -0.05212 0.20987 -0.20457 -0.22648 0.07723 131 4XZ -0.21498 -0.00531 -0.03287 0.01622 0.08049 132 4YZ 0.03422 0.24361 0.17460 0.19134 0.10032 133 15 C 1S 0.00528 0.00114 0.00756 -0.04809 0.00318 134 2S 0.06400 -0.24196 0.05849 -0.47022 -0.16583 135 2PX 0.08484 -0.06119 0.07165 -0.02771 -0.02225 136 2PY 0.11583 0.19511 0.07907 -0.08859 0.09280 137 2PZ 0.09394 -0.05847 -0.00060 -0.00112 -0.09674 138 3S 0.04761 -0.16863 -0.36239 2.23044 0.06794 139 3PX -0.50451 0.06165 0.01464 0.08704 -0.16375 140 3PY -0.02680 -0.55519 -0.37309 -0.36796 -0.41342 141 3PZ -0.21177 0.09342 -0.06643 -0.02575 0.38806 142 4XX -0.09921 -0.02083 -0.04935 -0.13457 0.04836 143 4YY 0.20062 0.07567 0.09304 0.01868 -0.03592 144 4ZZ -0.10180 -0.02802 -0.05878 0.09296 0.00038 145 4XY 0.05212 -0.20987 0.20457 -0.22647 -0.07724 146 4XZ -0.21498 -0.00531 -0.03287 -0.01623 0.08048 147 4YZ -0.03422 -0.24361 -0.17460 0.19134 -0.10031 148 16 H 1S -0.06459 0.03973 0.00447 0.00000 0.01623 149 2S -0.12992 0.06257 -0.16022 0.00000 -0.21013 150 17 H 1S -0.00650 -0.02768 0.01459 0.21187 0.05301 151 2S -0.13103 0.12169 0.06324 0.17211 0.18014 152 18 H 1S -0.00650 -0.02768 0.01459 -0.21188 0.05300 153 2S -0.13103 0.12169 0.06324 -0.17212 0.18013 154 19 H 1S -0.18031 -0.09002 -0.09763 0.00000 -0.25701 155 2S -0.27370 -0.04077 -0.20141 0.00000 -0.20528 156 20 H 1S -0.04442 0.12053 0.02836 0.27048 0.08788 157 2S -0.01657 -0.02375 0.21447 0.35507 0.16228 158 21 H 1S -0.04443 0.12052 0.02837 -0.27049 0.08787 159 2S -0.01657 -0.02375 0.21447 -0.35507 0.16228 160 22 O 1S 0.03839 0.00958 0.00845 0.00470 0.03451 161 2S 0.54840 0.07434 0.24623 -0.07816 0.50337 162 2PX -0.04157 -0.03040 0.02674 -0.06272 -0.00842 163 2PY 0.07915 0.02509 0.06950 -0.08927 0.04026 164 2PZ -0.05511 0.01560 0.00619 0.09187 -0.01269 165 3S -1.84978 -0.28986 -0.60415 0.16008 -1.70167 166 3PX 0.14622 0.12875 0.26923 0.46512 0.10927 167 3PY -0.61593 -0.24205 -0.37532 0.00209 -0.58550 168 3PZ 0.05440 -0.06793 -0.20973 -0.31374 -0.10748 169 4XX 0.25015 -0.03026 0.05047 -0.15995 0.09592 170 4YY 0.23778 0.01294 0.02162 0.28758 0.18183 171 4ZZ -0.10078 0.08562 0.07443 -0.13254 0.06091 172 4XY 0.01735 0.00038 -0.04502 0.08908 0.04208 173 4XZ -0.06103 -0.08188 -0.06216 0.07785 -0.15955 174 4YZ 0.12523 0.05424 0.10391 -0.15929 0.08395 175 23 O 1S 0.03839 0.00958 0.00845 -0.00470 0.03451 176 2S 0.54839 0.07433 0.24623 0.07815 0.50338 177 2PX -0.04158 -0.03040 0.02674 0.06272 -0.00842 178 2PY -0.07915 -0.02508 -0.06950 -0.08927 -0.04026 179 2PZ -0.05511 0.01560 0.00619 -0.09187 -0.01270 180 3S -1.84976 -0.28985 -0.60413 -0.16004 -1.70169 181 3PX 0.14623 0.12875 0.26924 -0.46512 0.10926 182 3PY 0.61592 0.24205 0.37532 0.00208 0.58551 183 3PZ 0.05440 -0.06793 -0.20973 0.31375 -0.10746 184 4XX 0.25015 -0.03026 0.05047 0.15995 0.09593 185 4YY 0.23778 0.01294 0.02162 -0.28759 0.18182 186 4ZZ -0.10078 0.08562 0.07443 0.13254 0.06091 187 4XY -0.01735 -0.00038 0.04502 0.08909 -0.04207 188 4XZ -0.06102 -0.08188 -0.06216 -0.07785 -0.15955 189 4YZ -0.12523 -0.05424 -0.10390 -0.15929 -0.08396 131 132 133 134 135 V V V V V Eigenvalues -- 1.77159 1.78107 1.83570 1.83735 1.87134 1 1 C 1S 0.00424 -0.00759 0.00546 -0.04938 -0.00914 2 2S 0.26239 -0.28189 0.16762 -0.47955 -0.01220 3 2PX -0.05950 0.05822 -0.03069 0.02671 -0.02369 4 2PY -0.02805 -0.04716 -0.03878 0.14408 -0.03808 5 2PZ -0.02632 -0.03440 0.01282 0.01728 0.06250 6 3S -0.23401 0.51878 -0.12817 3.75943 -0.00473 7 3PX 0.45135 -0.08714 0.25170 -2.17839 0.06341 8 3PY -0.19154 0.33647 -0.03741 1.73879 0.05280 9 3PZ -0.09939 -0.04143 -0.13676 0.93132 -0.10067 10 4XX -0.23487 0.00843 -0.07667 -0.06214 -0.08457 11 4YY 0.06267 -0.03531 0.08629 0.08714 0.09007 12 4ZZ 0.17551 0.02448 -0.00750 0.02447 -0.06959 13 4XY -0.20346 -0.04638 -0.18578 -0.00856 -0.03867 14 4XZ -0.06941 0.00736 0.16667 0.29512 0.08288 15 4YZ 0.13158 0.04626 0.15000 0.00825 -0.09020 16 2 C 1S 0.00424 0.00759 0.00547 0.04938 -0.00914 17 2S 0.26239 0.28188 0.16775 0.47950 -0.01220 18 2PX -0.05950 -0.05822 -0.03070 -0.02670 -0.02369 19 2PY 0.02804 -0.04716 0.03882 0.14407 0.03808 20 2PZ -0.02632 0.03440 0.01282 -0.01729 0.06250 21 3S -0.23400 -0.51878 -0.12919 -3.75939 -0.00470 22 3PX 0.45134 0.08713 0.25229 2.17832 0.06340 23 3PY 0.19154 0.33646 0.03789 1.73879 -0.05281 24 3PZ -0.09939 0.04144 -0.13701 -0.93128 -0.10066 25 4XX -0.23487 -0.00843 -0.07666 0.06216 -0.08457 26 4YY 0.06268 0.03531 0.08627 -0.08717 0.09007 27 4ZZ 0.17551 -0.02448 -0.00751 -0.02447 -0.06958 28 4XY 0.20346 -0.04638 0.18578 -0.00861 0.03867 29 4XZ -0.06941 -0.00736 0.16659 -0.29517 0.08288 30 4YZ -0.13158 0.04626 -0.14999 0.00828 0.09020 31 3 C 1S -0.00700 0.01889 -0.03013 -0.01356 -0.02108 32 2S -0.09670 0.01757 -0.04538 -0.17315 -0.26008 33 2PX 0.20989 0.17177 0.19867 0.07649 0.00320 34 2PY 0.03734 0.02207 -0.08570 0.12662 -0.00559 35 2PZ 0.00367 0.08229 -0.06067 -0.03810 -0.08504 36 3S 0.43549 -0.60952 0.66090 1.12787 0.96579 37 3PX -0.22892 -0.47287 -0.31259 0.19544 -0.26521 38 3PY -0.42466 0.24137 0.00899 -1.07073 -0.14116 39 3PZ -0.01545 -0.09588 0.14286 -0.59374 0.04622 40 4XX -0.03098 0.18154 -0.01729 0.07480 -0.10645 41 4YY 0.03052 0.01765 0.05568 0.10795 0.00721 42 4ZZ 0.02239 -0.17381 -0.05857 -0.19437 0.10605 43 4XY 0.13227 0.24856 0.10670 -0.28214 0.06771 44 4XZ 0.19903 -0.06230 0.14273 -0.04830 -0.03513 45 4YZ 0.05957 0.05972 -0.04419 0.16036 0.02577 46 4 C 1S 0.00536 -0.02527 0.00814 -0.08449 0.00081 47 2S 0.06210 -0.03190 0.00331 -0.76845 -0.02949 48 2PX -0.00967 -0.05236 -0.05579 -0.02328 -0.02714 49 2PY 0.01436 0.01057 0.01393 -0.02328 -0.05930 50 2PZ -0.02888 -0.09577 -0.00399 0.02291 0.10234 51 3S -0.24741 0.63865 -0.23756 2.65209 -0.19652 52 3PX 0.11442 0.81027 0.23032 0.29127 0.04569 53 3PY -0.00274 -0.13776 -0.07832 -0.47457 -0.03030 54 3PZ 0.11704 0.05541 0.13254 -0.17812 -0.01934 55 4XX -0.01958 0.04086 -0.03199 0.12495 -0.00973 56 4YY 0.09853 0.01928 0.10463 0.05189 -0.12194 57 4ZZ -0.09730 -0.08475 -0.07111 -0.22059 0.13781 58 4XY -0.02198 -0.05984 0.01260 -0.00715 0.03106 59 4XZ 0.09229 0.01502 0.00492 0.00371 -0.11683 60 4YZ -0.09689 0.02363 -0.01791 -0.03902 0.04096 61 5 C 1S 0.00536 0.02527 0.00816 0.08449 0.00081 62 2S 0.06209 0.03191 0.00352 0.76845 -0.02949 63 2PX -0.00967 0.05236 -0.05578 0.02330 -0.02714 64 2PY -0.01436 0.01057 -0.01394 -0.02327 0.05930 65 2PZ -0.02887 0.09576 -0.00399 -0.02291 0.10235 66 3S -0.24737 -0.63866 -0.23827 -2.65202 -0.19652 67 3PX 0.11441 -0.81027 0.23023 -0.29133 0.04569 68 3PY 0.00274 -0.13776 0.07819 -0.47460 0.03031 69 3PZ 0.11703 -0.05541 0.13258 0.17808 -0.01934 70 4XX -0.01958 -0.04086 -0.03202 -0.12494 -0.00973 71 4YY 0.09853 -0.01927 0.10461 -0.05193 -0.12194 72 4ZZ -0.09730 0.08475 -0.07105 0.22061 0.13782 73 4XY 0.02198 -0.05984 -0.01260 -0.00715 -0.03106 74 4XZ 0.09229 -0.01502 0.00492 -0.00371 -0.11683 75 4YZ 0.09690 0.02362 0.01790 -0.03903 -0.04096 76 6 C 1S -0.00700 -0.01889 -0.03013 0.01357 -0.02108 77 2S -0.09670 -0.01757 -0.04533 0.17316 -0.26008 78 2PX 0.20989 -0.17177 0.19864 -0.07654 0.00320 79 2PY -0.03735 0.02207 0.08574 0.12660 0.00559 80 2PZ 0.00367 -0.08229 -0.06066 0.03811 -0.08504 81 3S 0.43550 0.60953 0.66060 -1.12805 0.96581 82 3PX -0.22892 0.47288 -0.31264 -0.19535 -0.26521 83 3PY 0.42467 0.24134 -0.00928 -1.07073 0.14117 84 3PZ -0.01545 0.09587 0.14302 0.59370 0.04623 85 4XX -0.03098 -0.18154 -0.01731 -0.07480 -0.10645 86 4YY 0.03052 -0.01765 0.05565 -0.10797 0.00721 87 4ZZ 0.02239 0.17381 -0.05852 0.19439 0.10605 88 4XY -0.13227 0.24856 -0.10677 -0.28211 -0.06771 89 4XZ 0.19903 0.06230 0.14274 0.04826 -0.03514 90 4YZ -0.05957 0.05971 0.04423 0.16035 -0.02577 91 7 H 1S -0.22506 -0.04145 -0.12867 0.41367 0.04653 92 2S -0.11031 0.02227 -0.06130 0.74380 -0.06039 93 8 H 1S -0.22506 0.04146 -0.12879 -0.41364 0.04653 94 2S -0.11031 -0.02226 -0.06150 -0.74378 -0.06038 95 9 H 1S 0.02999 -0.02060 -0.11622 0.04341 -0.07598 96 2S 0.13172 -0.05133 -0.04266 0.34419 -0.08351 97 10 H 1S 0.01491 -0.22697 0.01212 -0.30389 0.02647 98 2S -0.03448 -0.22746 -0.10358 -0.24671 0.02756 99 11 H 1S 0.01491 0.22697 0.01220 0.30389 0.02647 100 2S -0.03448 0.22746 -0.10351 0.24673 0.02755 101 12 H 1S 0.02999 0.02059 -0.11623 -0.04338 -0.07598 102 2S 0.13173 0.05132 -0.04275 -0.34417 -0.08351 103 13 C 1S -0.03466 0.00000 -0.02563 0.00000 -0.03822 104 2S -0.28466 0.00000 -0.42635 0.00006 -0.38953 105 2PX 0.11330 0.00000 -0.13497 0.00002 -0.04627 106 2PY 0.00000 -0.03623 0.00000 -0.02507 0.00000 107 2PZ -0.10470 0.00000 0.04090 -0.00001 -0.02772 108 3S 1.89858 0.00001 1.02556 -0.00015 1.44828 109 3PX 0.01055 0.00000 0.82721 -0.00011 0.56677 110 3PY 0.00000 -0.03619 -0.00001 -0.06252 0.00000 111 3PZ -0.36175 0.00000 0.10450 -0.00001 -0.21583 112 4XX -0.06671 0.00000 0.21190 -0.00003 0.20546 113 4YY 0.21341 0.00000 -0.29267 0.00004 -0.15384 114 4ZZ -0.13633 0.00000 0.10140 -0.00001 -0.01594 115 4XY 0.00000 0.04317 -0.00001 -0.05686 0.00000 116 4XZ 0.10735 0.00000 -0.21973 0.00003 -0.20526 117 4YZ 0.00000 0.07478 0.00000 -0.04211 0.00000 118 14 C 1S -0.00523 -0.03754 0.02301 0.02828 0.00417 119 2S -0.13658 -0.24173 -0.00136 0.32117 0.46329 120 2PX -0.13181 0.12126 -0.22107 0.05395 0.03471 121 2PY 0.13667 0.02734 -0.10105 -0.03427 0.23733 122 2PZ -0.05501 0.06417 0.05741 -0.08285 0.04767 123 3S -0.13231 1.67125 -0.15006 -0.69113 -0.55540 124 3PX 0.25785 -1.32079 0.15790 -0.42631 -0.37843 125 3PY -0.02834 0.19981 0.06098 -0.42443 -0.31984 126 3PZ -0.12984 -0.42727 -0.12612 0.87789 -0.29952 127 4XX 0.16335 -0.04743 -0.14299 0.02896 0.22390 128 4YY -0.26541 0.03947 0.29789 -0.02197 -0.29786 129 4ZZ 0.08340 -0.00882 -0.12014 0.02573 -0.00372 130 4XY -0.26321 -0.03222 0.12683 -0.11323 0.29653 131 4XZ -0.01265 -0.34055 0.21972 0.03307 -0.11812 132 4YZ -0.02184 -0.08739 -0.12552 0.07490 -0.11805 133 15 C 1S -0.00523 0.03754 0.02300 -0.02828 0.00417 134 2S -0.13659 0.24173 -0.00145 -0.32117 0.46329 135 2PX -0.13181 -0.12126 -0.22108 -0.05389 0.03471 136 2PY -0.13667 0.02735 0.10104 -0.03430 -0.23733 137 2PZ -0.05501 -0.06417 0.05743 0.08284 0.04767 138 3S -0.13229 -1.67125 -0.14987 0.69116 -0.55540 139 3PX 0.25786 1.32078 0.15803 0.42627 -0.37842 140 3PY 0.02833 0.19979 -0.06109 -0.42441 0.31983 141 3PZ -0.12983 0.42728 -0.12637 -0.87786 -0.29951 142 4XX 0.16335 0.04743 -0.14300 -0.02892 0.22390 143 4YY -0.26541 -0.03947 0.29789 0.02188 -0.29786 144 4ZZ 0.08340 0.00882 -0.12015 -0.02570 -0.00372 145 4XY 0.26321 -0.03222 -0.12687 -0.11320 -0.29653 146 4XZ -0.01265 0.34056 0.21971 -0.03313 -0.11812 147 4YZ 0.02184 -0.08740 0.12555 0.07486 0.11805 148 16 H 1S -0.04472 0.00000 -0.26243 0.00003 -0.14366 149 2S -0.11639 0.00000 -0.16544 0.00002 -0.11528 150 17 H 1S -0.03304 -0.23285 0.11349 0.16036 0.03799 151 2S -0.06729 -0.28892 -0.06839 0.37796 -0.08983 152 18 H 1S -0.03304 0.23285 0.11345 -0.16039 0.03799 153 2S -0.06729 0.28892 -0.06849 -0.37794 -0.08983 154 19 H 1S -0.21125 0.00000 -0.03307 0.00001 -0.15273 155 2S -0.29458 0.00000 0.22328 -0.00003 0.05285 156 20 H 1S 0.07956 0.07147 0.08348 -0.23795 -0.02160 157 2S 0.05645 0.17187 0.03124 -0.02259 0.01487 158 21 H 1S 0.07956 -0.07147 0.08355 0.23793 -0.02160 159 2S 0.05644 -0.17187 0.03125 0.02258 0.01488 160 22 O 1S 0.02034 0.03413 0.00430 0.01064 0.03580 161 2S 0.21572 0.34659 0.31500 0.09803 0.20853 162 2PX -0.10459 -0.09696 0.15872 0.02128 -0.14741 163 2PY 0.05069 0.00909 0.02317 -0.09385 -0.05900 164 2PZ 0.04282 -0.07833 0.00419 -0.02464 0.05808 165 3S -0.75431 -1.43293 -0.73044 -0.50298 -1.05505 166 3PX 0.45608 -0.20699 -0.32944 -0.15917 0.06287 167 3PY -0.40999 -0.20075 -0.13529 0.14917 -0.18544 168 3PZ -0.26731 0.39778 -0.07979 -0.00851 -0.02610 169 4XX 0.08824 0.32943 0.03078 -0.00876 0.20008 170 4YY 0.04792 0.11085 0.17617 0.13021 0.13980 171 4ZZ 0.02627 -0.17401 -0.03066 -0.02576 -0.14550 172 4XY 0.03452 0.10567 -0.01323 0.08428 0.16711 173 4XZ -0.01851 0.04356 0.04044 0.11304 -0.08607 174 4YZ 0.10797 0.21173 -0.08412 -0.02717 -0.03213 175 23 O 1S 0.02034 -0.03413 0.00429 -0.01064 0.03580 176 2S 0.21572 -0.34659 0.31498 -0.09812 0.20853 177 2PX -0.10459 0.09696 0.15872 -0.02132 -0.14741 178 2PY -0.05069 0.00909 -0.02319 -0.09384 0.05900 179 2PZ 0.04282 0.07832 0.00420 0.02464 0.05808 180 3S -0.75430 1.43290 -0.73029 0.50319 -1.05505 181 3PX 0.45607 0.20699 -0.32940 0.15926 0.06287 182 3PY 0.40999 -0.20073 0.13533 0.14913 0.18544 183 3PZ -0.26731 -0.39778 -0.07979 0.00853 -0.02610 184 4XX 0.08824 -0.32943 0.03078 0.00875 0.20008 185 4YY 0.04792 -0.11085 0.17613 -0.13026 0.13980 186 4ZZ 0.02627 0.17401 -0.03065 0.02577 -0.14550 187 4XY -0.03452 0.10567 0.01325 0.08428 -0.16711 188 4XZ -0.01851 -0.04356 0.04041 -0.11305 -0.08607 189 4YZ -0.10797 0.21173 0.08411 -0.02719 0.03212 136 137 138 139 140 V V V V V Eigenvalues -- 1.90599 1.92560 1.93271 1.99695 2.01070 1 1 C 1S -0.01592 -0.00572 0.00647 0.00606 0.00192 2 2S -0.27653 -0.15092 -0.09356 0.22614 0.03247 3 2PX 0.00312 0.06076 0.10921 -0.07685 -0.01951 4 2PY -0.03027 0.01506 0.04016 -0.10773 -0.05713 5 2PZ -0.02205 -0.05504 -0.03219 0.05413 0.01775 6 3S 1.35246 0.15590 -0.58422 -1.12836 0.07095 7 3PX -0.52472 -0.08841 0.04607 0.91743 0.08543 8 3PY 0.73251 -0.06749 -0.36004 -0.05278 0.11488 9 3PZ 0.40938 0.05214 -0.20965 -0.55790 -0.11789 10 4XX -0.02114 0.15761 0.16253 0.09451 0.09537 11 4YY -0.02063 -0.02616 0.00390 -0.00803 -0.00555 12 4ZZ 0.06599 -0.12727 -0.17010 -0.10506 -0.08282 13 4XY -0.11446 0.07546 0.01579 -0.12590 -0.06178 14 4XZ 0.10199 -0.05419 0.08489 0.04689 0.00707 15 4YZ -0.03278 0.08211 -0.09256 0.05946 0.02990 16 2 C 1S 0.01592 -0.00572 -0.00647 -0.00606 -0.00193 17 2S 0.27653 -0.15091 0.09356 -0.22615 -0.03246 18 2PX -0.00312 0.06076 -0.10921 0.07685 0.01951 19 2PY -0.03027 -0.01506 0.04016 -0.10773 -0.05712 20 2PZ 0.02205 -0.05504 0.03219 -0.05414 -0.01775 21 3S -1.35246 0.15590 0.58422 1.12836 -0.07094 22 3PX 0.52472 -0.08841 -0.04607 -0.91744 -0.08544 23 3PY 0.73251 0.06750 -0.36004 -0.05278 0.11487 24 3PZ -0.40938 0.05213 0.20965 0.55790 0.11789 25 4XX 0.02113 0.15761 -0.16253 -0.09451 -0.09537 26 4YY 0.02063 -0.02616 -0.00390 0.00803 0.00555 27 4ZZ -0.06599 -0.12728 0.17010 0.10506 0.08282 28 4XY -0.11446 -0.07546 0.01579 -0.12591 -0.06176 29 4XZ -0.10199 -0.05419 -0.08489 -0.04689 -0.00707 30 4YZ -0.03278 -0.08211 -0.09256 0.05946 0.02989 31 3 C 1S 0.00043 0.01675 0.01654 0.04983 0.00850 32 2S -0.06894 -0.29603 0.20414 0.79165 0.23994 33 2PX -0.04194 0.05288 -0.07972 -0.13351 -0.05305 34 2PY 0.05599 0.10285 -0.06507 -0.14461 -0.04987 35 2PZ -0.17167 0.07671 -0.16473 0.00897 0.02462 36 3S 0.35736 0.19144 -0.63445 -2.52430 -0.62708 37 3PX -0.02700 -0.09862 -0.03623 -0.01112 0.10525 38 3PY -0.43926 -0.28342 0.90946 0.20454 -0.32992 39 3PZ 0.50417 -0.03220 -0.13722 -0.09287 -0.23598 40 4XX -0.08745 0.23989 -0.19020 0.19217 0.10113 41 4YY 0.03028 -0.01296 0.05660 -0.36618 -0.25341 42 4ZZ 0.05790 -0.16322 0.15161 0.09124 0.09572 43 4XY 0.01769 -0.03249 -0.07730 0.00943 0.02978 44 4XZ -0.37106 0.05996 0.08650 -0.09483 0.02076 45 4YZ -0.16734 -0.05405 -0.14794 0.04903 0.02812 46 4 C 1S 0.00023 -0.01844 -0.01867 -0.02523 -0.00387 47 2S -0.33181 0.43945 -0.40366 -0.12723 -0.01400 48 2PX -0.08406 -0.02197 0.05524 0.01737 0.01152 49 2PY -0.00864 -0.21450 -0.04213 -0.08939 -0.03753 50 2PZ 0.13188 -0.05703 0.05389 -0.07637 0.00442 51 3S 0.30180 -0.20468 1.58312 1.08229 0.08927 52 3PX 0.93135 0.01749 -0.59746 -0.15456 -0.12402 53 3PY -0.23972 0.40454 -0.47094 0.32081 0.34919 54 3PZ -0.07866 0.24808 -0.51647 -0.17096 -0.05800 55 4XX -0.14142 0.37459 -0.17556 0.03728 0.06864 56 4YY -0.03699 -0.41593 0.00575 0.03270 -0.00319 57 4ZZ 0.20060 0.01343 0.18236 -0.10233 -0.08407 58 4XY -0.24291 -0.03342 0.03179 -0.14213 0.01726 59 4XZ 0.13621 -0.00861 -0.05915 0.12278 0.02376 60 4YZ 0.01922 -0.05285 -0.07633 -0.24280 -0.15311 61 5 C 1S -0.00023 -0.01844 0.01867 0.02523 0.00387 62 2S 0.33181 0.43944 0.40366 0.12723 0.01400 63 2PX 0.08406 -0.02197 -0.05523 -0.01737 -0.01152 64 2PY -0.00864 0.21450 -0.04212 -0.08939 -0.03753 65 2PZ -0.13188 -0.05702 -0.05389 0.07637 -0.00442 66 3S -0.30180 -0.20467 -1.58312 -1.08230 -0.08926 67 3PX -0.93135 0.01749 0.59746 0.15456 0.12403 68 3PY -0.23972 -0.40454 -0.47094 0.32080 0.34918 69 3PZ 0.07866 0.24807 0.51647 0.17096 0.05801 70 4XX 0.14142 0.37460 0.17556 -0.03727 -0.06864 71 4YY 0.03699 -0.41592 -0.00575 -0.03270 0.00319 72 4ZZ -0.20060 0.01343 -0.18236 0.10233 0.08406 73 4XY -0.24291 0.03342 0.03179 -0.14213 0.01725 74 4XZ -0.13621 -0.00861 0.05915 -0.12278 -0.02376 75 4YZ 0.01922 0.05285 -0.07633 -0.24280 -0.15312 76 6 C 1S -0.00043 0.01675 -0.01654 -0.04983 -0.00850 77 2S 0.06894 -0.29603 -0.20414 -0.79166 -0.23992 78 2PX 0.04194 0.05288 0.07972 0.13351 0.05306 79 2PY 0.05599 -0.10285 -0.06507 -0.14462 -0.04986 80 2PZ 0.17167 0.07671 0.16473 -0.00898 -0.02462 81 3S -0.35734 0.19143 0.63445 2.52431 0.62705 82 3PX 0.02699 -0.09862 0.03623 0.01112 -0.10525 83 3PY -0.43925 0.28342 0.90946 0.20455 -0.32995 84 3PZ -0.50417 -0.03221 0.13722 0.09287 0.23597 85 4XX 0.08745 0.23990 0.19020 -0.19216 -0.10113 86 4YY -0.03028 -0.01296 -0.05659 0.36618 0.25341 87 4ZZ -0.05790 -0.16322 -0.15161 -0.09123 -0.09573 88 4XY 0.01768 0.03249 -0.07730 0.00943 0.02978 89 4XZ 0.37106 0.05996 -0.08650 0.09483 -0.02076 90 4YZ -0.16733 0.05405 -0.14794 0.04903 0.02813 91 7 H 1S 0.07355 -0.05036 -0.01524 -0.15868 -0.07338 92 2S 0.22092 0.02555 -0.06256 -0.19888 0.00624 93 8 H 1S -0.07355 -0.05036 0.01524 0.15868 0.07337 94 2S -0.22092 0.02555 0.06256 0.19888 -0.00624 95 9 H 1S 0.03411 0.07444 -0.18948 0.49047 0.32261 96 2S 0.13835 0.01352 -0.22957 0.04080 0.08675 97 10 H 1S -0.13743 -0.15651 0.13278 -0.04213 -0.00556 98 2S -0.31932 -0.01301 0.14976 -0.11763 -0.01654 99 11 H 1S 0.13743 -0.15651 -0.13278 0.04213 0.00555 100 2S 0.31932 -0.01301 -0.14976 0.11763 0.01654 101 12 H 1S -0.03411 0.07444 0.18948 -0.49047 -0.32261 102 2S -0.13835 0.01352 0.22957 -0.04079 -0.08676 103 13 C 1S 0.00000 -0.02720 0.00000 0.00000 0.00000 104 2S 0.00000 -0.38795 0.00000 0.00000 0.00000 105 2PX 0.00000 -0.05651 0.00000 0.00000 0.00000 106 2PY 0.02474 0.00000 -0.09920 -0.21968 0.24760 107 2PZ 0.00000 -0.05420 0.00000 0.00000 0.00000 108 3S 0.00002 1.43914 -0.00001 0.00001 -0.00002 109 3PX 0.00001 0.24585 0.00000 0.00000 0.00000 110 3PY -0.02118 0.00000 -0.02606 0.01128 -0.21358 111 3PZ 0.00000 -0.42010 0.00000 0.00000 0.00000 112 4XX 0.00000 0.11947 0.00000 0.00000 0.00000 113 4YY 0.00000 0.06913 0.00000 0.00000 0.00001 114 4ZZ 0.00000 -0.16362 0.00000 0.00000 0.00000 115 4XY -0.10359 0.00000 0.02716 0.25699 -0.51378 116 4XZ 0.00000 -0.04285 0.00000 0.00000 0.00000 117 4YZ 0.02741 0.00000 -0.02723 -0.18996 0.41994 118 14 C 1S 0.02519 0.00726 -0.04697 -0.00632 -0.03202 119 2S -0.03424 0.05097 -0.87850 -0.30701 -0.07891 120 2PX -0.14109 -0.05027 -0.08258 -0.00409 -0.05428 121 2PY 0.05333 0.01696 -0.04373 -0.06380 -0.02665 122 2PZ -0.08162 -0.01666 -0.10351 -0.11455 0.07245 123 3S 0.09478 -0.24095 2.38388 0.43400 1.04844 124 3PX -0.26015 0.05407 -0.73086 -0.15209 -0.16193 125 3PY 0.20606 -0.00393 0.02127 0.76031 0.40286 126 3PZ 0.58670 0.12515 0.08489 0.45909 -0.23666 127 4XX 0.02906 0.02746 -0.00667 0.09232 -0.04924 128 4YY -0.01970 -0.01740 -0.04357 -0.03749 0.10603 129 4ZZ 0.04137 -0.01756 0.12257 -0.02840 -0.04421 130 4XY 0.06490 -0.09428 -0.19158 0.03424 0.08327 131 4XZ 0.19124 0.15156 -0.08160 -0.00167 0.08133 132 4YZ -0.13976 -0.12321 -0.06556 0.16727 0.06992 133 15 C 1S -0.02519 0.00726 0.04697 0.00632 0.03202 134 2S 0.03424 0.05096 0.87850 0.30702 0.07890 135 2PX 0.14109 -0.05027 0.08258 0.00409 0.05429 136 2PY 0.05333 -0.01696 -0.04373 -0.06380 -0.02665 137 2PZ 0.08162 -0.01666 0.10351 0.11455 -0.07246 138 3S -0.09479 -0.24095 -2.38388 -0.43400 -1.04844 139 3PX 0.26015 0.05407 0.73086 0.15209 0.16193 140 3PY 0.20606 0.00393 0.02128 0.76031 0.40285 141 3PZ -0.58670 0.12515 -0.08489 -0.45910 0.23668 142 4XX -0.02905 0.02746 0.00667 -0.09232 0.04924 143 4YY 0.01970 -0.01740 0.04357 0.03749 -0.10603 144 4ZZ -0.04137 -0.01756 -0.12257 0.02840 0.04421 145 4XY 0.06490 0.09428 -0.19158 0.03424 0.08327 146 4XZ -0.19124 0.15156 0.08160 0.00167 -0.08133 147 4YZ -0.13976 0.12321 -0.06555 0.16727 0.06992 148 16 H 1S 0.00000 0.04188 0.00000 0.00000 0.00000 149 2S 0.00000 -0.05242 0.00000 0.00000 0.00000 150 17 H 1S 0.19228 0.11699 -0.31265 0.05253 -0.15178 151 2S 0.15533 0.06563 -0.25453 0.27421 -0.08472 152 18 H 1S -0.19228 0.11699 0.31265 -0.05253 0.15178 153 2S -0.15533 0.06563 0.25453 -0.27421 0.08473 154 19 H 1S 0.00000 -0.23130 0.00000 0.00000 0.00001 155 2S 0.00000 -0.10023 0.00000 0.00000 0.00000 156 20 H 1S 0.22054 -0.21640 -0.09555 -0.06151 -0.04831 157 2S 0.25183 0.02454 -0.23826 -0.23804 -0.05411 158 21 H 1S -0.22054 -0.21640 0.09555 0.06152 0.04830 159 2S -0.25183 0.02454 0.23826 0.23804 0.05411 160 22 O 1S 0.00502 0.00812 0.02534 -0.00041 0.02574 161 2S 0.23451 0.28407 0.32796 0.23609 -0.07586 162 2PX 0.08489 0.02475 0.00247 -0.07214 0.19150 163 2PY 0.05593 0.01451 -0.08179 0.12073 -0.24950 164 2PZ -0.01943 -0.00761 -0.06834 0.12244 -0.15291 165 3S -0.58690 -0.83714 -1.35570 -0.45617 -0.31266 166 3PX -0.24386 0.11855 -0.36426 0.04384 -0.33527 167 3PY -0.17244 -0.28116 0.01607 -0.24297 0.17492 168 3PZ 0.00140 -0.11077 0.29847 -0.23370 0.26125 169 4XX 0.13810 -0.08263 0.01765 0.01512 -0.08437 170 4YY -0.05508 0.12332 0.34349 0.01743 0.23961 171 4ZZ 0.00170 0.07726 -0.12891 0.07607 -0.12207 172 4XY -0.03201 0.10614 0.21158 0.13689 -0.08843 173 4XZ -0.02066 -0.12705 0.06794 -0.06753 -0.02968 174 4YZ 0.18980 0.06832 -0.08354 -0.08201 0.09923 175 23 O 1S -0.00502 0.00812 -0.02534 0.00041 -0.02574 176 2S -0.23450 0.28407 -0.32796 -0.23608 0.07584 177 2PX -0.08489 0.02475 -0.00247 0.07214 -0.19150 178 2PY 0.05593 -0.01451 -0.08179 0.12073 -0.24950 179 2PZ 0.01943 -0.00761 0.06834 -0.12244 0.15292 180 3S 0.58688 -0.83714 1.35571 0.45615 0.31270 181 3PX 0.24386 0.11855 0.36426 -0.04384 0.33526 182 3PY -0.17244 0.28116 0.01607 -0.24297 0.17491 183 3PZ -0.00140 -0.11077 -0.29847 0.23370 -0.26126 184 4XX -0.13810 -0.08263 -0.01765 -0.01512 0.08437 185 4YY 0.05508 0.12332 -0.34349 -0.01743 -0.23961 186 4ZZ -0.00170 0.07726 0.12891 -0.07607 0.12207 187 4XY -0.03202 -0.10614 0.21158 0.13689 -0.08842 188 4XZ 0.02066 -0.12705 -0.06794 0.06753 0.02967 189 4YZ 0.18980 -0.06832 -0.08353 -0.08201 0.09923 141 142 143 144 145 V V V V V Eigenvalues -- 2.01489 2.02191 2.05157 2.05678 2.07281 1 1 C 1S 0.01835 0.01842 -0.02684 0.01321 -0.00353 2 2S 0.03520 0.30485 -0.83371 0.35306 -0.01439 3 2PX -0.06388 -0.07186 0.21264 -0.05515 0.03275 4 2PY 0.09875 0.14241 -0.03172 0.11359 0.02794 5 2PZ 0.03153 0.03750 -0.12092 0.01493 -0.04797 6 3S -0.27099 -0.41303 3.37974 -0.39777 0.26843 7 3PX 0.13716 0.21703 -1.30825 0.22286 -0.10414 8 3PY -0.23940 -0.14285 2.24198 -0.07421 -0.13588 9 3PZ -0.06032 -0.09102 0.78109 -0.09074 -0.01221 10 4XX -0.02067 0.07014 -0.08278 0.06635 0.21134 11 4YY -0.07394 -0.24410 -0.01235 -0.22122 -0.06151 12 4ZZ 0.16376 0.24661 0.17908 0.18913 -0.13901 13 4XY 0.33324 0.04887 -0.06703 -0.11532 -0.07722 14 4XZ 0.07477 0.05695 -0.14965 0.06301 -0.02166 15 4YZ -0.19707 0.00104 0.00559 0.06772 0.09876 16 2 C 1S 0.01835 0.01842 0.02684 0.01321 -0.00353 17 2S 0.03520 0.30486 0.83371 0.35306 -0.01441 18 2PX -0.06388 -0.07187 -0.21264 -0.05514 0.03276 19 2PY -0.09875 -0.14241 -0.03172 -0.11359 -0.02794 20 2PZ 0.03153 0.03750 0.12092 0.01493 -0.04797 21 3S -0.27102 -0.41306 -3.37973 -0.39775 0.26851 22 3PX 0.13718 0.21704 1.30824 0.22286 -0.10417 23 3PY 0.23941 0.14287 2.24199 0.07420 0.13583 24 3PZ -0.06032 -0.09103 -0.78107 -0.09074 -0.01219 25 4XX -0.02068 0.07015 0.08278 0.06635 0.21135 26 4YY -0.07394 -0.24410 0.01235 -0.22121 -0.06151 27 4ZZ 0.16376 0.24660 -0.17908 0.18913 -0.13901 28 4XY -0.33324 -0.04887 -0.06702 0.11532 0.07722 29 4XZ 0.07477 0.05695 0.14965 0.06301 -0.02166 30 4YZ 0.19707 -0.00104 0.00559 -0.06772 -0.09876 31 3 C 1S 0.01990 0.00048 0.03771 -0.02338 0.01910 32 2S -0.62001 -0.12997 0.13575 0.27641 -0.00063 33 2PX -0.02838 0.02382 0.28713 -0.02627 0.05697 34 2PY 0.20646 0.00148 0.05126 -0.10693 0.01987 35 2PZ -0.01135 0.04804 -0.21105 0.01387 -0.09040 36 3S 0.76764 0.26488 -0.78069 0.04805 -0.50827 37 3PX -0.07051 0.17793 -0.28269 0.28766 0.12771 38 3PY -0.88136 0.16689 -0.77771 0.29732 0.10799 39 3PZ 0.11699 -0.25514 0.50546 -0.07823 0.50877 40 4XX 0.02036 -0.05771 0.03371 -0.13277 0.06192 41 4YY -0.07725 -0.07450 -0.15018 0.08725 0.01553 42 4ZZ 0.17715 0.13397 0.13571 -0.03567 -0.05453 43 4XY 0.00905 -0.19442 0.08799 -0.10244 -0.10568 44 4XZ 0.03366 0.23281 0.04091 0.09170 -0.03045 45 4YZ 0.04936 0.09542 -0.21850 0.08099 -0.17279 46 4 C 1S 0.01321 0.00108 -0.02603 -0.02603 0.00908 47 2S -0.06109 0.19973 -0.75848 0.00466 0.03986 48 2PX -0.01029 -0.07706 -0.03414 -0.00998 -0.06978 49 2PY -0.01900 -0.08232 -0.02588 -0.01066 0.01381 50 2PZ 0.07903 -0.02332 0.19566 0.00175 -0.02642 51 3S -0.37922 -0.07910 1.48889 0.28196 -0.27979 52 3PX -0.06459 0.24345 0.42630 -0.18128 -0.03005 53 3PY 0.02940 0.08805 -0.25924 -0.02850 -0.09614 54 3PZ 0.04724 0.04366 -0.43683 -0.07577 0.02390 55 4XX -0.12854 -0.00697 -0.02544 0.18961 -0.19899 56 4YY 0.05858 -0.13329 -0.06461 -0.19551 0.11571 57 4ZZ 0.08169 0.12503 0.15649 -0.04378 0.06237 58 4XY -0.04160 -0.07334 0.24542 -0.17354 -0.14514 59 4XZ -0.02887 0.07140 -0.16191 0.02687 -0.19504 60 4YZ -0.21252 0.07110 -0.10911 0.22195 -0.10484 61 5 C 1S 0.01321 0.00108 0.02603 -0.02603 0.00908 62 2S -0.06109 0.19974 0.75848 0.00466 0.03984 63 2PX -0.01029 -0.07706 0.03414 -0.00998 -0.06978 64 2PY 0.01900 0.08232 -0.02588 0.01066 -0.01381 65 2PZ 0.07902 -0.02332 -0.19566 0.00175 -0.02641 66 3S -0.37920 -0.07912 -1.48889 0.28197 -0.27975 67 3PX -0.06460 0.24344 -0.42630 -0.18127 -0.03004 68 3PY -0.02939 -0.08806 -0.25924 0.02850 0.09615 69 3PZ 0.04724 0.04367 0.43683 -0.07577 0.02389 70 4XX -0.12854 -0.00696 0.02543 0.18961 -0.19900 71 4YY 0.05858 -0.13329 0.06462 -0.19551 0.11571 72 4ZZ 0.08169 0.12503 -0.15649 -0.04378 0.06237 73 4XY 0.04160 0.07334 0.24543 0.17354 0.14514 74 4XZ -0.02887 0.07140 0.16191 0.02687 -0.19504 75 4YZ 0.21252 -0.07110 -0.10911 -0.22195 0.10485 76 6 C 1S 0.01990 0.00048 -0.03771 -0.02338 0.01910 77 2S -0.62000 -0.12998 -0.13574 0.27641 -0.00062 78 2PX -0.02838 0.02382 -0.28713 -0.02627 0.05698 79 2PY -0.20646 -0.00148 0.05126 0.10693 -0.01987 80 2PZ -0.01136 0.04804 0.21105 0.01387 -0.09040 81 3S 0.76762 0.26491 0.78068 0.04804 -0.50828 82 3PX -0.07051 0.17793 0.28269 0.28766 0.12770 83 3PY 0.88134 -0.16689 -0.77772 -0.29731 -0.10797 84 3PZ 0.11700 -0.25516 -0.50545 -0.07822 0.50877 85 4XX 0.02036 -0.05771 -0.03371 -0.13277 0.06192 86 4YY -0.07724 -0.07450 0.15018 0.08725 0.01553 87 4ZZ 0.17714 0.13397 -0.13572 -0.03567 -0.05453 88 4XY -0.00905 0.19442 0.08799 0.10244 0.10568 89 4XZ 0.03365 0.23282 -0.04091 0.09171 -0.03045 90 4YZ -0.04936 -0.09542 -0.21849 -0.08098 0.17280 91 7 H 1S 0.26764 0.04927 0.14784 -0.06162 -0.15671 92 2S -0.14373 -0.09179 0.66914 -0.04111 0.02899 93 8 H 1S 0.26764 0.04927 -0.14784 -0.06162 -0.15671 94 2S -0.14373 -0.09179 -0.66914 -0.04110 0.02900 95 9 H 1S 0.19103 -0.01630 0.36296 -0.15292 0.02899 96 2S 0.23125 -0.11879 0.27562 -0.13883 -0.05692 97 10 H 1S 0.15156 -0.05076 -0.14480 -0.05974 0.26629 98 2S 0.03732 -0.10129 -0.17076 0.05560 -0.06569 99 11 H 1S 0.15156 -0.05076 0.14481 -0.05975 0.26629 100 2S 0.03732 -0.10129 0.17076 0.05559 -0.06569 101 12 H 1S 0.19103 -0.01630 -0.36296 -0.15292 0.02900 102 2S 0.23125 -0.11879 -0.27562 -0.13883 -0.05691 103 13 C 1S -0.03722 0.01897 0.00000 -0.00961 -0.02172 104 2S -0.13987 0.05644 0.00000 0.22847 -0.23412 105 2PX 0.06538 0.03217 0.00000 0.11540 0.04440 106 2PY 0.00001 0.00000 -0.03759 0.00000 0.00000 107 2PZ -0.06780 0.06674 0.00000 -0.04954 0.02866 108 3S 1.29842 -0.19477 0.00001 0.01911 0.88591 109 3PX 0.16617 0.44280 0.00000 -0.40684 0.65937 110 3PY 0.00000 0.00000 -0.05459 0.00000 0.00000 111 3PZ -0.04095 0.50589 0.00000 -0.12149 0.12734 112 4XX 0.12864 -0.26400 0.00000 0.09320 -0.32262 113 4YY -0.27993 0.15947 0.00000 -0.29891 0.10917 114 4ZZ 0.17329 0.10761 0.00000 0.20801 0.21527 115 4XY -0.00001 0.00000 -0.00263 0.00000 0.00000 116 4XZ 0.13929 -0.02867 0.00000 0.10776 -0.17002 117 4YZ 0.00001 0.00000 -0.03280 0.00000 0.00000 118 14 C 1S 0.00356 0.00024 0.04097 -0.02934 -0.02471 119 2S 0.17046 -0.37832 0.48870 0.04743 0.13351 120 2PX -0.20214 -0.02547 0.09126 -0.08335 0.00410 121 2PY 0.04434 -0.09466 -0.06671 0.01072 0.08919 122 2PZ 0.06377 -0.09001 -0.03013 0.07170 -0.00098 123 3S -0.18664 0.10252 -1.63582 0.57705 0.61716 124 3PX -0.05274 0.02631 -0.75865 0.00154 0.28514 125 3PY -0.25326 0.42456 0.03165 -0.09489 -0.37789 126 3PZ -0.37184 0.65104 0.59732 -0.28480 0.05998 127 4XX 0.01821 0.12794 0.08273 -0.05496 -0.14481 128 4YY -0.01819 -0.00717 -0.03580 -0.14255 -0.26871 129 4ZZ 0.01890 -0.09739 -0.05451 0.15371 0.38209 130 4XY -0.14242 0.05881 0.09078 0.13387 -0.04621 131 4XZ 0.13025 0.00573 -0.09721 0.03071 0.06709 132 4YZ -0.00440 -0.20711 0.09594 0.28794 0.06917 133 15 C 1S 0.00356 0.00024 -0.04097 -0.02934 -0.02471 134 2S 0.17045 -0.37832 -0.48869 0.04744 0.13352 135 2PX -0.20214 -0.02547 -0.09126 -0.08335 0.00410 136 2PY -0.04434 0.09466 -0.06671 -0.01072 -0.08918 137 2PZ 0.06377 -0.09000 0.03014 0.07170 -0.00098 138 3S -0.18666 0.10255 1.63583 0.57701 0.61713 139 3PX -0.05274 0.02632 0.75865 0.00154 0.28512 140 3PY 0.25326 -0.42455 0.03166 0.09490 0.37790 141 3PZ -0.37183 0.65102 -0.59733 -0.28479 0.06000 142 4XX 0.01821 0.12794 -0.08273 -0.05495 -0.14481 143 4YY -0.01820 -0.00717 0.03579 -0.14255 -0.26871 144 4ZZ 0.01890 -0.09739 0.05452 0.15370 0.38209 145 4XY 0.14243 -0.05881 0.09078 -0.13387 0.04620 146 4XZ 0.13025 0.00574 0.09721 0.03071 0.06709 147 4YZ 0.00440 0.20712 0.09593 -0.28794 -0.06917 148 16 H 1S -0.30258 -0.23317 0.00000 -0.09838 -0.30499 149 2S -0.10618 -0.10828 0.00000 0.07398 -0.12722 150 17 H 1S -0.09184 0.30106 0.28911 -0.32759 -0.31504 151 2S -0.14528 0.24908 0.35526 -0.17187 0.03100 152 18 H 1S -0.09183 0.30105 -0.28913 -0.32759 -0.31504 153 2S -0.14528 0.24908 -0.35527 -0.17187 0.03100 154 19 H 1S -0.25033 0.36924 0.00000 -0.19265 0.28815 155 2S -0.07554 0.17321 0.00000 -0.15982 0.06326 156 20 H 1S 0.07726 0.00911 -0.01975 -0.25211 -0.03513 157 2S -0.01144 0.11887 0.06589 0.01310 0.03244 158 21 H 1S 0.07726 0.00911 0.01975 -0.25211 -0.03513 159 2S -0.01144 0.11887 -0.06589 0.01310 0.03244 160 22 O 1S 0.00341 0.01200 0.00524 0.00263 0.00822 161 2S 0.42783 -0.08043 -0.13045 0.19298 0.26332 162 2PX 0.01702 0.01574 -0.10496 -0.03496 0.13368 163 2PY 0.11095 0.00202 -0.03356 0.07328 -0.02086 164 2PZ 0.00001 0.12065 0.01485 -0.03164 0.03082 165 3S -0.88512 -0.05498 0.04157 -0.30522 -0.74872 166 3PX 0.03496 -0.20220 0.16325 0.01661 -0.23289 167 3PY -0.29430 -0.12562 0.03369 -0.09210 -0.11830 168 3PZ 0.00065 -0.35360 -0.03426 0.22857 -0.21723 169 4XX 0.04858 0.13463 0.03631 0.02915 -0.08573 170 4YY 0.12321 0.00099 -0.02765 -0.02016 0.14323 171 4ZZ 0.00439 -0.12721 -0.03726 0.09671 0.04574 172 4XY 0.04440 -0.26025 -0.00270 0.08046 -0.03797 173 4XZ 0.19946 -0.09169 0.13574 0.21164 -0.16451 174 4YZ -0.00044 -0.18326 -0.03538 0.04110 -0.17607 175 23 O 1S 0.00341 0.01200 -0.00524 0.00263 0.00822 176 2S 0.42784 -0.08044 0.13046 0.19298 0.26332 177 2PX 0.01702 0.01575 0.10496 -0.03496 0.13367 178 2PY -0.11096 -0.00201 -0.03356 -0.07328 0.02086 179 2PZ 0.00002 0.12065 -0.01486 -0.03164 0.03082 180 3S -0.88512 -0.05499 -0.04159 -0.30521 -0.74872 181 3PX 0.03497 -0.20221 -0.16325 0.01662 -0.23289 182 3PY 0.29431 0.12561 0.03369 0.09210 0.11830 183 3PZ 0.00063 -0.35359 0.03427 0.22856 -0.21723 184 4XX 0.04858 0.13463 -0.03631 0.02915 -0.08573 185 4YY 0.12320 0.00100 0.02765 -0.02016 0.14323 186 4ZZ 0.00440 -0.12721 0.03726 0.09671 0.04574 187 4XY -0.04441 0.26025 -0.00270 -0.08046 0.03797 188 4XZ 0.19946 -0.09169 -0.13574 0.21164 -0.16451 189 4YZ 0.00045 0.18326 -0.03538 -0.04109 0.17607 146 147 148 149 150 V V V V V Eigenvalues -- 2.09654 2.12501 2.12987 2.18753 2.21056 1 1 C 1S -0.02439 0.00134 0.02051 0.04372 0.00179 2 2S -0.36119 -0.03570 0.77963 0.28405 -0.00597 3 2PX 0.03941 -0.06427 -0.25186 -0.01788 0.01944 4 2PY -0.16766 -0.05331 -0.05559 0.15979 0.01176 5 2PZ -0.02332 0.00336 0.10995 -0.00293 0.01556 6 3S 0.42093 -0.30667 -2.79443 -0.95883 0.02380 7 3PX -0.27905 0.21576 1.49680 0.53827 0.01585 8 3PY 0.29124 0.12837 -1.33348 -0.16640 -0.09017 9 3PZ 0.18288 -0.06769 -0.53677 -0.29962 0.08312 10 4XX -0.18913 -0.20477 -0.30201 -0.01270 -0.09402 11 4YY 0.26223 0.16287 0.01123 -0.14268 -0.02406 12 4ZZ -0.15502 -0.00754 0.21625 0.27069 0.14282 13 4XY 0.03823 0.13530 -0.10456 0.07934 0.02428 14 4XZ -0.08997 0.18261 -0.09657 0.38781 -0.13470 15 4YZ -0.00323 -0.03736 0.03191 -0.02122 -0.09208 16 2 C 1S -0.02439 0.00134 -0.02051 0.04372 0.00179 17 2S -0.36119 -0.03570 -0.77963 0.28405 -0.00597 18 2PX 0.03941 -0.06427 0.25186 -0.01789 0.01944 19 2PY 0.16766 0.05331 -0.05559 -0.15979 -0.01176 20 2PZ -0.02332 0.00336 -0.10995 -0.00293 0.01556 21 3S 0.42096 -0.30668 2.79444 -0.95882 0.02381 22 3PX -0.27906 0.21576 -1.49680 0.53826 0.01585 23 3PY -0.29126 -0.12837 -1.33348 0.16640 0.09017 24 3PZ 0.18289 -0.06769 0.53676 -0.29962 0.08313 25 4XX -0.18913 -0.20477 0.30202 -0.01269 -0.09402 26 4YY 0.26223 0.16286 -0.01123 -0.14268 -0.02406 27 4ZZ -0.15502 -0.00754 -0.21625 0.27069 0.14283 28 4XY -0.03823 -0.13530 -0.10456 -0.07934 -0.02428 29 4XZ -0.08997 0.18260 0.09657 0.38781 -0.13470 30 4YZ 0.00323 0.03736 0.03191 0.02122 0.09208 31 3 C 1S -0.01125 -0.02249 0.01519 -0.07293 -0.01400 32 2S 0.12141 -0.08762 0.04234 -0.52108 -0.24844 33 2PX -0.04619 -0.04385 -0.19485 0.00242 -0.02260 34 2PY -0.04883 0.00522 0.01182 0.02475 0.04431 35 2PZ 0.06231 0.03089 0.09258 -0.02227 -0.00470 36 3S -0.02348 0.66681 -1.28492 2.58990 0.79022 37 3PX -0.20801 0.17122 0.63024 -0.21252 -0.49149 38 3PY 0.17634 -0.42242 0.41580 -1.04851 -0.31011 39 3PZ -0.02423 -0.05108 0.16648 0.10337 -0.04456 40 4XX 0.04425 0.01923 0.15311 0.07810 -0.07382 41 4YY 0.02426 -0.02685 -0.15236 0.14585 0.05924 42 4ZZ -0.10849 0.00989 -0.00611 -0.18217 0.03501 43 4XY 0.09570 -0.04939 -0.32285 0.06437 0.22069 44 4XZ -0.05741 0.15526 -0.14227 -0.08674 -0.10304 45 4YZ 0.00282 -0.00749 -0.09028 -0.15432 0.21191 46 4 C 1S 0.00133 0.00675 0.02628 0.01497 -0.01233 47 2S 0.33364 -0.02967 0.18277 0.10250 0.20699 48 2PX -0.01571 -0.04510 0.06620 -0.02776 0.01222 49 2PY -0.09839 0.03052 0.04755 -0.01316 -0.09939 50 2PZ -0.08607 0.05372 -0.01268 0.07683 -0.03042 51 3S -0.18265 -0.22348 -0.63290 -0.81957 -0.15525 52 3PX 0.03621 -0.45886 -0.90333 0.22338 0.17027 53 3PY 0.17615 -0.02276 0.29276 0.00148 0.12096 54 3PZ 0.27132 0.05482 -0.00742 0.49597 0.19942 55 4XX 0.18739 0.17098 0.07435 0.24587 0.05044 56 4YY -0.10332 0.05846 -0.07856 0.09211 -0.18584 57 4ZZ -0.11696 -0.20291 0.03470 -0.33186 0.05325 58 4XY 0.01226 -0.41216 0.20311 0.15177 0.17833 59 4XZ -0.10561 -0.32643 -0.14614 0.07500 0.04868 60 4YZ 0.05099 -0.03366 0.08825 -0.07294 0.04647 61 5 C 1S 0.00133 0.00675 -0.02628 0.01497 -0.01233 62 2S 0.33363 -0.02967 -0.18277 0.10250 0.20699 63 2PX -0.01571 -0.04510 -0.06620 -0.02776 0.01222 64 2PY 0.09839 -0.03052 0.04755 0.01316 0.09939 65 2PZ -0.08606 0.05372 0.01268 0.07683 -0.03041 66 3S -0.18264 -0.22346 0.63290 -0.81957 -0.15526 67 3PX 0.03621 -0.45886 0.90333 0.22338 0.17027 68 3PY -0.17614 0.02276 0.29277 -0.00148 -0.12097 69 3PZ 0.27132 0.05482 0.00742 0.49597 0.19942 70 4XX 0.18739 0.17098 -0.07435 0.24587 0.05044 71 4YY -0.10332 0.05846 0.07856 0.09211 -0.18585 72 4ZZ -0.11696 -0.20291 -0.03470 -0.33186 0.05325 73 4XY -0.01226 0.41216 0.20310 -0.15177 -0.17833 74 4XZ -0.10561 -0.32642 0.14614 0.07500 0.04868 75 4YZ -0.05099 0.03366 0.08825 0.07294 -0.04647 76 6 C 1S -0.01125 -0.02249 -0.01519 -0.07293 -0.01400 77 2S 0.12141 -0.08762 -0.04234 -0.52108 -0.24844 78 2PX -0.04619 -0.04385 0.19485 0.00243 -0.02260 79 2PY 0.04883 -0.00522 0.01182 -0.02475 -0.04431 80 2PZ 0.06230 0.03089 -0.09258 -0.02227 -0.00470 81 3S -0.02348 0.66681 1.28492 2.58992 0.79023 82 3PX -0.20801 0.17122 -0.63024 -0.21252 -0.49148 83 3PY -0.17634 0.42241 0.41580 1.04852 0.31012 84 3PZ -0.02423 -0.05108 -0.16648 0.10338 -0.04456 85 4XX 0.04425 0.01923 -0.15311 0.07810 -0.07382 86 4YY 0.02426 -0.02685 0.15236 0.14585 0.05924 87 4ZZ -0.10849 0.00989 0.00611 -0.18216 0.03501 88 4XY -0.09570 0.04939 -0.32285 -0.06437 -0.22069 89 4XZ -0.05741 0.15526 0.14226 -0.08674 -0.10304 90 4YZ -0.00282 0.00749 -0.09028 0.15432 -0.21191 91 7 H 1S 0.05001 0.19154 -0.15050 0.18102 0.01224 92 2S 0.11628 -0.11875 -0.49728 -0.19649 0.01359 93 8 H 1S 0.05001 0.19154 0.15050 0.18102 0.01224 94 2S 0.11628 -0.11876 0.49729 -0.19649 0.01359 95 9 H 1S -0.04848 0.02878 0.13747 -0.15880 -0.06055 96 2S -0.04198 0.15681 -0.09999 0.24996 0.04666 97 10 H 1S -0.03471 0.34585 0.15961 -0.14323 -0.15501 98 2S -0.05941 0.11928 0.25321 -0.05198 -0.04229 99 11 H 1S -0.03471 0.34585 -0.15962 -0.14323 -0.15501 100 2S -0.05941 0.11928 -0.25321 -0.05198 -0.04229 101 12 H 1S -0.04848 0.02877 -0.13747 -0.15880 -0.06055 102 2S -0.04198 0.15681 0.09999 0.24996 0.04666 103 13 C 1S -0.00166 0.01183 0.00000 -0.02424 -0.02401 104 2S 0.04813 0.06964 0.00000 -0.34563 -0.52338 105 2PX 0.04257 0.01995 0.00000 -0.09161 -0.11051 106 2PY 0.00000 0.00000 -0.01105 0.00000 0.00000 107 2PZ 0.02640 0.03556 0.00000 -0.03579 0.02543 108 3S 0.22628 -0.55713 0.00000 0.95872 0.92594 109 3PX 0.43901 -0.18596 0.00000 0.65462 1.19583 110 3PY 0.00000 0.00000 -0.05242 0.00000 0.00000 111 3PZ 0.79455 -0.17617 0.00000 0.21075 -0.06179 112 4XX -0.20189 -0.07593 0.00000 -0.14057 -0.18957 113 4YY -0.07881 0.17574 0.00000 0.10854 0.26329 114 4ZZ 0.31213 -0.15876 0.00000 0.06444 -0.08925 115 4XY 0.00000 0.00000 0.00224 0.00000 0.00000 116 4XZ 0.38411 -0.30665 0.00000 0.01798 -0.58402 117 4YZ 0.00000 0.00000 0.02498 0.00000 0.00000 118 14 C 1S 0.00212 0.02378 -0.00119 0.02463 0.01669 119 2S -0.15909 0.01091 -0.44075 0.36205 0.44228 120 2PX 0.01356 -0.04544 -0.15856 -0.00353 -0.17563 121 2PY -0.06899 0.02992 -0.03352 0.07543 0.07336 122 2PZ -0.07050 -0.04309 -0.00700 -0.01140 0.06033 123 3S 0.09784 -0.40564 0.42687 -1.39558 -0.76964 124 3PX -0.26050 -0.01548 0.12095 -0.13384 0.00595 125 3PY 0.16518 -0.01065 0.39437 0.01645 -0.15989 126 3PZ 0.13628 -0.21341 -1.14517 -0.55366 -0.58080 127 4XX 0.03312 0.01314 0.08103 -0.14438 -0.15600 128 4YY 0.03633 0.06898 -0.08453 0.02328 -0.02894 129 4ZZ -0.02895 -0.01954 0.07993 0.07003 0.16196 130 4XY -0.05258 -0.00880 -0.00877 -0.03511 -0.04893 131 4XZ -0.08961 -0.02045 0.00757 -0.30044 0.05306 132 4YZ 0.14823 0.05351 -0.04303 -0.00152 0.12851 133 15 C 1S 0.00212 0.02378 0.00119 0.02463 0.01669 134 2S -0.15908 0.01090 0.44075 0.36205 0.44228 135 2PX 0.01356 -0.04544 0.15856 -0.00353 -0.17563 136 2PY 0.06899 -0.02992 -0.03352 -0.07543 -0.07336 137 2PZ -0.07050 -0.04310 0.00700 -0.01140 0.06034 138 3S 0.09782 -0.40563 -0.42687 -1.39557 -0.76965 139 3PX -0.26050 -0.01548 -0.12095 -0.13384 0.00596 140 3PY -0.16518 0.01065 0.39437 -0.01644 0.15989 141 3PZ 0.13628 -0.21340 1.14517 -0.55366 -0.58082 142 4XX 0.03312 0.01314 -0.08103 -0.14438 -0.15601 143 4YY 0.03633 0.06898 0.08453 0.02328 -0.02894 144 4ZZ -0.02895 -0.01954 -0.07993 0.07002 0.16196 145 4XY 0.05258 0.00880 -0.00877 0.03511 0.04893 146 4XZ -0.08961 -0.02045 -0.00757 -0.30044 0.05306 147 4YZ -0.14823 -0.05351 -0.04303 0.00152 -0.12852 148 16 H 1S -0.57567 0.29771 0.00000 -0.22732 -0.05592 149 2S -0.16980 0.00228 0.00000 -0.18303 -0.09936 150 17 H 1S -0.04628 -0.01085 -0.26257 -0.03932 -0.20056 151 2S 0.06736 -0.01695 -0.39315 -0.00772 -0.12415 152 18 H 1S -0.04628 -0.01084 0.26257 -0.03933 -0.20057 153 2S 0.06737 -0.01694 0.39315 -0.00772 -0.12415 154 19 H 1S 0.15737 0.17198 0.00000 0.08736 0.40735 155 2S 0.21197 -0.08486 0.00000 0.18516 0.26230 156 20 H 1S -0.09591 -0.42683 -0.15651 0.10631 0.12320 157 2S -0.06565 0.01033 -0.21330 0.02353 -0.11517 158 21 H 1S -0.09591 -0.42683 0.15651 0.10631 0.12320 159 2S -0.06565 0.01033 0.21330 0.02353 -0.11517 160 22 O 1S -0.00289 -0.00299 0.00137 0.00033 0.01418 161 2S 0.23644 -0.25827 -0.05473 -0.07876 0.03453 162 2PX 0.02170 0.02433 -0.05587 -0.04405 0.15908 163 2PY 0.07731 -0.06797 0.01462 -0.02225 -0.09548 164 2PZ 0.10208 -0.05872 -0.05058 0.04009 -0.09206 165 3S -0.46841 0.62540 0.23895 0.13978 -0.36299 166 3PX -0.19660 0.07458 0.20821 0.26591 -0.14469 167 3PY -0.15192 0.16564 -0.06022 -0.05084 -0.08458 168 3PZ -0.25547 0.13799 0.16593 -0.24431 0.00398 169 4XX 0.23490 0.07042 0.17412 -0.08409 0.09942 170 4YY 0.10572 -0.10346 -0.03848 0.05855 0.02330 171 4ZZ -0.29115 -0.06402 -0.14000 -0.00808 -0.05870 172 4XY -0.17319 -0.02164 0.03868 0.04775 -0.17446 173 4XZ 0.07060 0.05952 0.17861 -0.11026 0.15209 174 4YZ -0.19264 0.12406 0.13049 -0.06211 0.06959 175 23 O 1S -0.00289 -0.00299 -0.00137 0.00033 0.01418 176 2S 0.23644 -0.25827 0.05473 -0.07876 0.03453 177 2PX 0.02170 0.02433 0.05587 -0.04405 0.15908 178 2PY -0.07731 0.06797 0.01462 0.02225 0.09548 179 2PZ 0.10208 -0.05872 0.05058 0.04009 -0.09206 180 3S -0.46841 0.62539 -0.23895 0.13978 -0.36298 181 3PX -0.19660 0.07458 -0.20821 0.26591 -0.14469 182 3PY 0.15192 -0.16564 -0.06023 0.05084 0.08458 183 3PZ -0.25547 0.13799 -0.16592 -0.24431 0.00399 184 4XX 0.23490 0.07042 -0.17412 -0.08409 0.09942 185 4YY 0.10572 -0.10346 0.03848 0.05855 0.02330 186 4ZZ -0.29116 -0.06402 0.14000 -0.00808 -0.05870 187 4XY 0.17319 0.02164 0.03868 -0.04775 0.17446 188 4XZ 0.07060 0.05951 -0.17861 -0.11026 0.15210 189 4YZ 0.19264 -0.12406 0.13049 0.06211 -0.06959 151 152 153 154 155 V V V V V Eigenvalues -- 2.21607 2.24432 2.26280 2.31052 2.36652 1 1 C 1S 0.01153 0.01222 -0.00034 0.00484 0.00124 2 2S -0.11670 0.12532 -0.08959 0.25405 0.38155 3 2PX 0.01482 0.00500 0.04011 -0.09711 -0.10361 4 2PY -0.16900 -0.05432 -0.02499 0.03215 0.13847 5 2PZ 0.00675 0.02705 -0.03812 0.01697 0.06303 6 3S 0.06244 -1.59421 0.13366 -0.61690 0.12367 7 3PX -0.18526 0.79020 -0.17852 0.36437 0.08591 8 3PY 0.23326 -0.48768 -0.10428 -0.06545 -0.32427 9 3PZ -0.10339 -0.59524 0.04105 -0.40477 0.02679 10 4XX 0.24295 0.08831 0.12732 0.03254 0.13565 11 4YY -0.13537 -0.06564 -0.05322 0.05524 -0.32623 12 4ZZ -0.07319 -0.06396 -0.09070 -0.10648 0.18368 13 4XY -0.15538 -0.04488 0.02228 -0.14357 -0.05241 14 4XZ 0.16671 0.05159 -0.11822 0.27047 -0.14474 15 4YZ 0.10787 -0.01540 -0.13060 -0.19331 -0.01157 16 2 C 1S -0.01153 -0.01222 0.00034 -0.00484 0.00124 17 2S 0.11671 -0.12532 0.08959 -0.25406 0.38155 18 2PX -0.01482 -0.00500 -0.04011 0.09711 -0.10360 19 2PY -0.16900 -0.05432 -0.02499 0.03215 -0.13846 20 2PZ -0.00675 -0.02705 0.03812 -0.01697 0.06302 21 3S -0.06244 1.59421 -0.13366 0.61690 0.12363 22 3PX 0.18526 -0.79019 0.17852 -0.36437 0.08593 23 3PY 0.23327 -0.48768 -0.10428 -0.06545 0.32428 24 3PZ 0.10339 0.59523 -0.04105 0.40477 0.02678 25 4XX -0.24295 -0.08831 -0.12732 -0.03254 0.13565 26 4YY 0.13537 0.06564 0.05322 -0.05524 -0.32623 27 4ZZ 0.07320 0.06396 0.09070 0.10648 0.18368 28 4XY -0.15537 -0.04488 0.02228 -0.14357 0.05242 29 4XZ -0.16671 -0.05159 0.11822 -0.27047 -0.14475 30 4YZ 0.10787 -0.01540 -0.13060 -0.19331 0.01158 31 3 C 1S -0.01472 0.00876 -0.03319 0.03908 0.02080 32 2S -0.13004 0.52225 0.13052 -0.19572 0.06441 33 2PX -0.03045 -0.16982 0.01201 0.00510 0.03832 34 2PY -0.01686 -0.12372 -0.07495 0.14138 0.03805 35 2PZ 0.05595 -0.09279 0.00247 -0.03360 -0.02067 36 3S 0.69169 -0.86880 0.57481 -1.02043 -0.52148 37 3PX -0.52139 -0.48198 -0.04395 0.01122 -0.25428 38 3PY -0.24432 0.85699 -0.07673 -0.05660 0.29444 39 3PZ -0.06215 0.33574 -0.01023 -0.16700 0.02191 40 4XX 0.12469 -0.04073 -0.12589 -0.00562 -0.08840 41 4YY -0.16178 0.16024 0.12170 -0.00948 0.23371 42 4ZZ 0.02748 -0.20226 -0.06801 0.11561 -0.14786 43 4XY 0.16665 0.12685 0.10701 0.00360 0.28104 44 4XZ -0.11529 -0.17730 -0.05843 -0.09413 -0.20738 45 4YZ 0.04064 -0.04720 -0.10707 0.26256 -0.02726 46 4 C 1S 0.02347 -0.04016 0.01126 -0.02480 -0.01572 47 2S 0.37489 -0.20329 -0.09242 -0.03155 -0.10289 48 2PX -0.03401 0.07603 0.03852 0.06728 0.00215 49 2PY -0.01001 -0.01868 0.04824 -0.08549 0.04944 50 2PZ -0.03208 -0.06604 0.04066 -0.02212 -0.01539 51 3S -1.26836 1.42443 -0.11009 0.63319 0.26029 52 3PX 0.37192 -0.78191 -0.11645 -0.26655 -0.01763 53 3PY 0.36239 -0.66256 0.06379 -0.16326 -0.08770 54 3PZ 0.28734 -0.10012 0.30197 -0.55958 -0.24800 55 4XX -0.00128 0.04918 0.33042 -0.45519 -0.05980 56 4YY -0.00266 0.08289 -0.06498 0.15853 -0.02228 57 4ZZ -0.04590 -0.16849 -0.19572 0.23620 0.05446 58 4XY 0.24417 0.26261 0.22136 0.26919 -0.07791 59 4XZ -0.25504 -0.18031 0.03971 0.01012 -0.38822 60 4YZ 0.04697 -0.06491 -0.06361 0.07186 -0.05138 61 5 C 1S -0.02347 0.04016 -0.01126 0.02480 -0.01572 62 2S -0.37489 0.20329 0.09242 0.03155 -0.10291 63 2PX 0.03401 -0.07603 -0.03852 -0.06728 0.00215 64 2PY -0.01001 -0.01868 0.04824 -0.08549 -0.04944 65 2PZ 0.03208 0.06604 -0.04066 0.02212 -0.01539 66 3S 1.26837 -1.42444 0.11008 -0.63320 0.26041 67 3PX -0.37192 0.78191 0.11645 0.26656 -0.01764 68 3PY 0.36239 -0.66255 0.06379 -0.16326 0.08774 69 3PZ -0.28734 0.10012 -0.30197 0.55958 -0.24803 70 4XX 0.00128 -0.04918 -0.33042 0.45519 -0.05980 71 4YY 0.00266 -0.08288 0.06498 -0.15853 -0.02228 72 4ZZ 0.04591 0.16849 0.19572 -0.23620 0.05446 73 4XY 0.24417 0.26262 0.22136 0.26919 0.07791 74 4XZ 0.25504 0.18031 -0.03971 -0.01012 -0.38822 75 4YZ 0.04697 -0.06491 -0.06361 0.07186 0.05136 76 6 C 1S 0.01472 -0.00876 0.03319 -0.03908 0.02080 77 2S 0.13004 -0.52225 -0.13053 0.19572 0.06444 78 2PX 0.03045 0.16982 -0.01201 -0.00510 0.03832 79 2PY -0.01686 -0.12372 -0.07495 0.14138 -0.03804 80 2PZ -0.05595 0.09279 -0.00247 0.03360 -0.02067 81 3S -0.69170 0.86880 -0.57480 1.02044 -0.52156 82 3PX 0.52139 0.48198 0.04395 -0.01122 -0.25428 83 3PY -0.24432 0.85699 -0.07673 -0.05660 -0.29449 84 3PZ 0.06215 -0.33574 0.01023 0.16700 0.02191 85 4XX -0.12469 0.04073 0.12589 0.00562 -0.08840 86 4YY 0.16178 -0.16024 -0.12170 0.00948 0.23371 87 4ZZ -0.02748 0.20226 0.06801 -0.11561 -0.14787 88 4XY 0.16665 0.12685 0.10701 0.00360 -0.28104 89 4XZ 0.11530 0.17730 0.05843 0.09413 -0.20738 90 4YZ 0.04064 -0.04720 -0.10707 0.26256 0.02726 91 7 H 1S -0.05493 -0.08995 -0.03258 0.02886 -0.09900 92 2S 0.11938 -0.27599 0.01964 -0.12394 -0.07120 93 8 H 1S 0.05493 0.08995 0.03258 -0.02886 -0.09901 94 2S -0.11938 0.27599 -0.01964 0.12394 -0.07121 95 9 H 1S 0.08369 -0.19474 -0.13708 0.12584 -0.15771 96 2S -0.01329 -0.15807 0.03004 0.07424 -0.03462 97 10 H 1S 0.05316 0.05240 -0.16564 0.06475 0.19319 98 2S -0.07457 0.20993 0.03967 0.17423 -0.01316 99 11 H 1S -0.05316 -0.05240 0.16564 -0.06475 0.19318 100 2S 0.07457 -0.20993 -0.03967 -0.17423 -0.01316 101 12 H 1S -0.08369 0.19474 0.13708 -0.12584 -0.15771 102 2S 0.01329 0.15807 -0.03004 -0.07424 -0.03463 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.01267 104 2S 0.00000 0.00000 0.00000 0.00000 0.00519 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.05145 106 2PY -0.09635 0.04005 -0.00502 0.06806 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.05132 108 3S 0.00000 -0.00001 0.00001 0.00000 -0.45683 109 3PX 0.00000 -0.00001 0.00000 0.00000 -0.25038 110 3PY 0.13155 -0.07914 0.06419 -0.03916 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.25734 112 4XX 0.00000 0.00000 0.00000 0.00000 0.37177 113 4YY 0.00000 0.00000 0.00000 0.00000 0.03580 114 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.40737 115 4XY 0.00846 -0.22349 0.41725 0.20081 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.22974 117 4YZ -0.26044 -0.06650 0.37530 0.27497 0.00000 118 14 C 1S -0.01981 -0.02442 -0.00755 -0.00435 0.00144 119 2S 0.37204 -0.67816 -0.09357 0.05136 -0.07571 120 2PX -0.05001 -0.02288 -0.05390 0.07627 0.09678 121 2PY 0.04339 0.11339 0.00153 0.04525 -0.01530 122 2PZ 0.13801 -0.22837 -0.00143 -0.02501 -0.00069 123 3S 0.29524 1.47674 0.48981 -0.12957 -0.11972 124 3PX 0.08831 -0.37337 0.19201 -0.05062 0.37993 125 3PY -0.25082 0.50740 0.09309 0.42958 0.09082 126 3PZ -0.12851 1.95808 -0.06102 -0.07893 -0.14812 127 4XX -0.29750 0.30698 -0.01351 -0.03304 0.03424 128 4YY 0.16160 0.02887 -0.02730 0.08847 0.08211 129 4ZZ 0.06800 -0.27692 0.06004 -0.10646 -0.12492 130 4XY -0.11785 -0.06284 -0.07081 -0.02209 -0.11474 131 4XZ 0.17887 -0.06638 0.26940 -0.15245 0.11533 132 4YZ -0.20083 -0.17926 0.18807 0.19138 0.01004 133 15 C 1S 0.01981 0.02442 0.00755 0.00435 0.00144 134 2S -0.37205 0.67815 0.09357 -0.05136 -0.07573 135 2PX 0.05001 0.02288 0.05390 -0.07627 0.09677 136 2PY 0.04339 0.11339 0.00153 0.04525 0.01530 137 2PZ -0.13801 0.22837 0.00143 0.02501 -0.00070 138 3S -0.29523 -1.47673 -0.48982 0.12957 -0.11967 139 3PX -0.08830 0.37337 -0.19201 0.05062 0.37992 140 3PY -0.25082 0.50741 0.09309 0.42958 -0.09083 141 3PZ 0.12851 -1.95807 0.06101 0.07893 -0.14810 142 4XX 0.29750 -0.30698 0.01351 0.03304 0.03424 143 4YY -0.16160 -0.02887 0.02730 -0.08847 0.08211 144 4ZZ -0.06801 0.27692 -0.06004 0.10646 -0.12492 145 4XY -0.11785 -0.06285 -0.07081 -0.02209 0.11473 146 4XZ -0.17887 0.06638 -0.26940 0.15244 0.11534 147 4YZ -0.20083 -0.17926 0.18807 0.19138 -0.01004 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.23615 149 2S 0.00000 0.00000 0.00000 0.00000 -0.19113 150 17 H 1S -0.05726 0.49263 -0.13801 0.01222 0.03260 151 2S -0.11372 0.50091 -0.02265 0.10452 -0.06438 152 18 H 1S 0.05726 -0.49263 0.13800 -0.01222 0.03260 153 2S 0.11372 -0.50091 0.02265 -0.10452 -0.06437 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.21557 155 2S 0.00000 0.00000 0.00000 0.00000 0.08328 156 20 H 1S 0.12647 -0.19526 -0.05364 0.17053 -0.17107 157 2S 0.09289 -0.28513 -0.10167 -0.07694 0.12001 158 21 H 1S -0.12647 0.19525 0.05365 -0.17053 -0.17108 159 2S -0.09289 0.28514 0.10167 0.07694 0.12001 160 22 O 1S -0.01492 0.02897 -0.01453 0.00086 -0.02439 161 2S 0.32230 0.00314 0.11332 -0.19748 -0.23316 162 2PX 0.12514 -0.06132 0.03312 -0.06653 0.01455 163 2PY 0.13214 -0.06023 0.07140 -0.01421 -0.00661 164 2PZ -0.02824 0.08094 -0.07507 -0.01299 0.04094 165 3S -0.32588 -0.86895 -0.00404 0.36667 0.95691 166 3PX -0.23209 -0.31560 0.09192 0.26328 0.12130 167 3PY -0.15379 -0.07916 -0.11004 -0.00516 0.27974 168 3PZ 0.05380 -0.21608 0.19270 0.02502 -0.16447 169 4XX -0.03087 0.06542 -0.06033 -0.04324 0.06685 170 4YY 0.03657 0.00499 -0.10665 -0.11504 0.02438 171 4ZZ 0.04118 0.03263 0.13926 0.13443 -0.23110 172 4XY -0.10044 -0.08863 0.14945 0.04236 -0.08115 173 4XZ 0.15960 -0.24974 0.05750 -0.09004 -0.05931 174 4YZ -0.10784 -0.03279 0.30637 0.16446 -0.12360 175 23 O 1S 0.01492 -0.02897 0.01453 -0.00086 -0.02439 176 2S -0.32229 -0.00314 -0.11332 0.19748 -0.23315 177 2PX -0.12514 0.06132 -0.03312 0.06653 0.01455 178 2PY 0.13214 -0.06023 0.07140 -0.01421 0.00661 179 2PZ 0.02824 -0.08094 0.07507 0.01299 0.04094 180 3S 0.32588 0.86895 0.00404 -0.36667 0.95688 181 3PX 0.23209 0.31560 -0.09192 -0.26328 0.12128 182 3PY -0.15378 -0.07916 -0.11004 -0.00516 -0.27973 183 3PZ -0.05380 0.21609 -0.19270 -0.02502 -0.16447 184 4XX 0.03087 -0.06542 0.06033 0.04324 0.06685 185 4YY -0.03657 -0.00500 0.10665 0.11504 0.02439 186 4ZZ -0.04118 -0.03263 -0.13926 -0.13443 -0.23110 187 4XY -0.10044 -0.08863 0.14945 0.04236 0.08115 188 4XZ -0.15960 0.24974 -0.05750 0.09004 -0.05931 189 4YZ -0.10784 -0.03279 0.30637 0.16446 0.12360 156 157 158 159 160 V V V V V Eigenvalues -- 2.37333 2.39139 2.41218 2.44113 2.46297 1 1 C 1S 0.01380 0.01635 -0.01789 0.03176 -0.00599 2 2S -0.12788 -0.01061 -0.03708 0.00331 -0.13793 3 2PX 0.09591 0.10485 -0.07005 -0.02902 0.00026 4 2PY -0.03995 0.06687 0.03235 -0.17967 -0.13264 5 2PZ -0.08710 -0.00580 -0.04940 0.00708 0.02077 6 3S -1.70032 -0.22452 1.26722 0.10700 -0.10988 7 3PX 0.73292 0.22416 -0.60354 -0.39481 -0.13186 8 3PY -0.50954 -0.03764 0.43900 0.06914 0.41766 9 3PZ -0.37142 -0.04616 0.02128 0.12523 0.07263 10 4XX -0.09668 -0.19901 0.10062 0.00187 -0.26900 11 4YY -0.05537 0.00011 0.04962 -0.22236 0.21272 12 4ZZ 0.17354 0.22336 -0.16273 0.26663 -0.00024 13 4XY -0.15777 -0.17965 -0.28144 -0.21255 0.08021 14 4XZ -0.10834 -0.01916 -0.02879 0.17103 0.06380 15 4YZ -0.22348 0.01059 -0.60967 -0.07622 -0.07138 16 2 C 1S -0.01380 0.01635 0.01789 -0.03176 -0.00599 17 2S 0.12789 -0.01061 0.03708 -0.00331 -0.13793 18 2PX -0.09591 0.10485 0.07005 0.02902 0.00026 19 2PY -0.03995 -0.06687 0.03235 -0.17967 0.13264 20 2PZ 0.08710 -0.00580 0.04940 -0.00708 0.02077 21 3S 1.70033 -0.22452 -1.26722 -0.10700 -0.10990 22 3PX -0.73292 0.22416 0.60354 0.39481 -0.13185 23 3PY -0.50953 0.03764 0.43900 0.06914 -0.41765 24 3PZ 0.37142 -0.04616 -0.02128 -0.12523 0.07262 25 4XX 0.09669 -0.19901 -0.10061 -0.00187 -0.26900 26 4YY 0.05536 0.00011 -0.04962 0.22236 0.21272 27 4ZZ -0.17354 0.22336 0.16273 -0.26663 -0.00023 28 4XY -0.15777 0.17965 -0.28145 -0.21255 -0.08021 29 4XZ 0.10833 -0.01916 0.02879 -0.17103 0.06380 30 4YZ -0.22348 -0.01059 -0.60967 -0.07622 0.07138 31 3 C 1S 0.06134 -0.01165 -0.04597 -0.03554 0.01276 32 2S 1.11234 -0.05943 -0.42305 -0.74888 0.15993 33 2PX -0.08416 0.09682 0.12120 -0.13963 0.04842 34 2PY -0.19272 -0.03693 0.01754 0.14684 -0.04258 35 2PZ -0.05551 -0.02763 0.12884 0.02996 0.01876 36 3S -3.28707 0.27189 1.88370 2.40752 -0.66674 37 3PX -0.13374 0.00287 0.07774 -0.25177 0.53299 38 3PY 1.90124 -0.24434 -0.82454 -1.31241 0.63555 39 3PZ -0.24059 -0.27891 0.43455 0.30356 -0.15208 40 4XX 0.04951 0.04144 -0.06774 0.07985 -0.39107 41 4YY 0.04208 -0.23784 -0.05765 -0.05160 0.43128 42 4ZZ -0.25766 0.22540 0.15751 0.09196 -0.04605 43 4XY 0.13958 0.05835 -0.06706 0.13872 -0.23698 44 4XZ 0.02976 -0.24968 -0.02805 0.04832 -0.07576 45 4YZ 0.09757 0.31308 -0.02352 -0.08241 0.15854 46 4 C 1S -0.09669 0.00243 0.06685 0.03350 -0.00924 47 2S -0.74024 0.08107 0.57682 -0.15924 0.22423 48 2PX 0.03373 -0.01575 -0.01418 0.03233 0.00356 49 2PY -0.04807 -0.04903 0.06833 0.09199 -0.01737 50 2PZ -0.10261 0.01123 0.03312 0.15898 -0.09142 51 3S 4.31608 -0.05327 -2.88414 -1.22201 0.09692 52 3PX -0.29035 0.05423 0.28424 -0.75420 -0.05323 53 3PY -1.32828 0.07945 0.63513 0.24931 0.00791 54 3PZ -1.13022 0.01832 0.96827 0.30552 -0.10265 55 4XX -0.20182 0.06129 0.27554 0.33457 -0.04145 56 4YY 0.17890 -0.07859 -0.15195 -0.24570 -0.09972 57 4ZZ 0.04434 0.01651 -0.14578 0.02759 0.04989 58 4XY -0.02125 -0.04973 0.08489 -0.19305 -0.04334 59 4XZ -0.01437 -0.29085 0.17948 -0.26488 0.04117 60 4YZ 0.35849 0.06350 0.08240 0.12603 -0.01358 61 5 C 1S 0.09669 0.00243 -0.06685 -0.03350 -0.00925 62 2S 0.74024 0.08107 -0.57682 0.15924 0.22422 63 2PX -0.03373 -0.01575 0.01418 -0.03233 0.00356 64 2PY -0.04808 0.04903 0.06833 0.09199 0.01738 65 2PZ 0.10261 0.01123 -0.03312 -0.15898 -0.09142 66 3S -4.31607 -0.05327 2.88415 1.22201 0.09697 67 3PX 0.29035 0.05423 -0.28425 0.75420 -0.05324 68 3PY -1.32828 -0.07945 0.63513 0.24932 -0.00790 69 3PZ 1.13021 0.01832 -0.96827 -0.30551 -0.10266 70 4XX 0.20182 0.06128 -0.27554 -0.33457 -0.04145 71 4YY -0.17890 -0.07859 0.15195 0.24570 -0.09972 72 4ZZ -0.04434 0.01651 0.14578 -0.02759 0.04989 73 4XY -0.02125 0.04973 0.08489 -0.19305 0.04334 74 4XZ 0.01435 -0.29085 -0.17948 0.26488 0.04117 75 4YZ 0.35849 -0.06350 0.08240 0.12603 0.01358 76 6 C 1S -0.06134 -0.01165 0.04597 0.03553 0.01276 77 2S -1.11234 -0.05943 0.42305 0.74888 0.15994 78 2PX 0.08416 0.09682 -0.12120 0.13963 0.04842 79 2PY -0.19272 0.03693 0.01754 0.14684 0.04258 80 2PZ 0.05551 -0.02763 -0.12884 -0.02996 0.01876 81 3S 3.28705 0.27187 -1.88370 -2.40752 -0.66678 82 3PX 0.13373 0.00287 -0.07774 0.25177 0.53300 83 3PY 1.90122 0.24433 -0.82454 -1.31241 -0.63556 84 3PZ 0.24060 -0.27891 -0.43456 -0.30357 -0.15209 85 4XX -0.04951 0.04143 0.06774 -0.07985 -0.39107 86 4YY -0.04207 -0.23784 0.05765 0.05160 0.43128 87 4ZZ 0.25766 0.22540 -0.15751 -0.09197 -0.04605 88 4XY 0.13957 -0.05835 -0.06706 0.13872 0.23698 89 4XZ -0.02977 -0.24968 0.02805 -0.04832 -0.07575 90 4YZ 0.09757 -0.31309 -0.02352 -0.08240 -0.15853 91 7 H 1S -0.06491 -0.06039 -0.00475 0.06802 0.18213 92 2S -0.19334 -0.05738 0.14897 0.13617 0.07588 93 8 H 1S 0.06491 -0.06039 0.00475 -0.06802 0.18213 94 2S 0.19334 -0.05738 -0.14897 -0.13617 0.07588 95 9 H 1S -0.10279 0.17016 0.02205 0.07235 -0.29090 96 2S -0.35124 0.01368 0.11369 0.25876 -0.12505 97 10 H 1S -0.16330 0.08760 -0.08048 0.22629 0.01339 98 2S 0.11888 -0.02988 -0.05662 0.19215 0.01587 99 11 H 1S 0.16331 0.08760 0.08048 -0.22629 0.01339 100 2S -0.11887 -0.02988 0.05662 -0.19215 0.01588 101 12 H 1S 0.10279 0.17016 -0.02205 -0.07235 -0.29090 102 2S 0.35124 0.01368 -0.11369 -0.25876 -0.12506 103 13 C 1S 0.00000 0.00648 0.00000 0.00000 -0.00014 104 2S 0.00000 0.07473 0.00000 0.00000 0.14723 105 2PX 0.00000 -0.01340 0.00000 0.00000 0.07257 106 2PY -0.03272 0.00000 -0.02080 0.07928 0.00000 107 2PZ 0.00000 0.01052 0.00000 0.00000 -0.05647 108 3S -0.00001 -0.21412 0.00000 0.00000 0.12901 109 3PX -0.00001 -0.19726 0.00000 0.00000 -0.18024 110 3PY -0.01388 0.00000 0.02697 0.03880 0.00000 111 3PZ 0.00000 0.02285 0.00000 0.00000 -0.03542 112 4XX 0.00001 -0.28153 0.00000 0.00000 0.29481 113 4YY 0.00000 -0.11846 0.00000 0.00000 0.04978 114 4ZZ -0.00001 0.38754 0.00000 0.00000 -0.35981 115 4XY -0.13537 0.00000 -0.11434 0.15134 0.00000 116 4XZ 0.00000 0.10015 0.00000 0.00000 0.08861 117 4YZ -0.12398 0.00000 -0.20460 0.13383 0.00000 118 14 C 1S -0.03697 0.00995 0.04170 -0.03137 -0.03536 119 2S -0.52530 -0.30790 0.38933 -0.53082 -0.01838 120 2PX -0.22380 -0.08378 0.14403 0.17669 0.01951 121 2PY -0.00608 -0.10926 -0.04919 -0.01968 -0.10350 122 2PZ -0.12738 -0.02428 0.04874 -0.09067 0.06738 123 3S 0.98010 0.11426 -1.25525 2.23677 0.76552 124 3PX -0.44386 -0.12839 -0.02173 0.20413 0.08039 125 3PY 0.41206 0.07839 -0.51348 0.65471 0.02369 126 3PZ 0.71070 0.29050 -0.40700 1.34070 0.67236 127 4XX -0.07549 -0.10276 0.06421 -0.13040 -0.13527 128 4YY 0.04106 0.18657 -0.10671 -0.03834 -0.09618 129 4ZZ 0.14598 0.07670 0.00388 0.26903 0.20178 130 4XY 0.13083 0.00514 0.13123 0.02518 -0.07952 131 4XZ 0.06344 -0.16078 0.00945 -0.06539 0.00838 132 4YZ 0.25596 -0.19557 -0.06907 -0.02471 -0.20194 133 15 C 1S 0.03697 0.00995 -0.04170 0.03137 -0.03536 134 2S 0.52530 -0.30789 -0.38933 0.53082 -0.01838 135 2PX 0.22380 -0.08378 -0.14403 -0.17669 0.01951 136 2PY -0.00608 0.10926 -0.04919 -0.01968 0.10350 137 2PZ 0.12738 -0.02428 -0.04874 0.09067 0.06738 138 3S -0.98010 0.11424 1.25524 -2.23678 0.76552 139 3PX 0.44387 -0.12840 0.02173 -0.20413 0.08038 140 3PY 0.41206 -0.07839 -0.51348 0.65472 -0.02370 141 3PZ -0.71070 0.29049 0.40700 -1.34070 0.67237 142 4XX 0.07549 -0.10276 -0.06421 0.13040 -0.13527 143 4YY -0.04106 0.18656 0.10671 0.03834 -0.09618 144 4ZZ -0.14598 0.07670 -0.00388 -0.26903 0.20178 145 4XY 0.13084 -0.00514 0.13123 0.02518 0.07952 146 4XZ -0.06344 -0.16079 -0.00945 0.06539 0.00838 147 4YZ 0.25596 0.19557 -0.06907 -0.02471 0.20193 148 16 H 1S 0.00001 -0.19025 0.00000 0.00000 0.21576 149 2S 0.00000 0.10723 0.00000 0.00000 -0.12622 150 17 H 1S -0.14028 0.07951 0.07400 -0.03113 0.01950 151 2S 0.33195 0.09834 -0.19710 0.38775 0.21907 152 18 H 1S 0.14028 0.07951 -0.07400 0.03113 0.01950 153 2S -0.33196 0.09834 0.19710 -0.38775 0.21907 154 19 H 1S -0.00001 0.07632 0.00000 0.00000 -0.22862 155 2S 0.00000 -0.10002 0.00000 0.00000 -0.03232 156 20 H 1S -0.27661 -0.14078 0.20232 -0.33691 -0.02405 157 2S -0.09598 0.10177 0.08034 -0.12402 0.07956 158 21 H 1S 0.27660 -0.14078 -0.20232 0.33691 -0.02405 159 2S 0.09598 0.10177 -0.08034 0.12402 0.07956 160 22 O 1S 0.01145 -0.00325 -0.00831 0.00931 0.01153 161 2S 0.29402 0.11181 -0.12816 -0.11014 0.21052 162 2PX 0.07249 0.00217 -0.03411 -0.03326 0.03961 163 2PY 0.02418 0.02596 -0.02397 -0.04442 0.03011 164 2PZ -0.04134 0.02456 0.04935 0.02625 0.01926 165 3S -0.94356 -0.20019 0.46382 -0.23806 -0.62586 166 3PX -0.40973 -0.15913 0.15200 -0.13526 -0.23986 167 3PY -0.15681 -0.00194 0.15697 0.07067 -0.15805 168 3PZ 0.09278 0.00822 -0.09505 -0.12258 -0.12928 169 4XX -0.03417 -0.29025 0.11565 -0.20042 -0.19941 170 4YY 0.10940 0.06331 0.04404 0.06566 0.06575 171 4ZZ 0.03382 0.21903 -0.23638 0.18954 0.23424 172 4XY -0.10539 0.12765 0.02114 0.07833 -0.12389 173 4XZ 0.04407 -0.14214 0.03677 -0.32787 -0.06124 174 4YZ -0.10139 0.09906 -0.12941 -0.01389 -0.23516 175 23 O 1S -0.01146 -0.00325 0.00831 -0.00931 0.01153 176 2S -0.29402 0.11181 0.12816 0.11014 0.21052 177 2PX -0.07249 0.00217 0.03411 0.03326 0.03961 178 2PY 0.02418 -0.02596 -0.02397 -0.04442 -0.03011 179 2PZ 0.04134 0.02456 -0.04935 -0.02625 0.01926 180 3S 0.94359 -0.20019 -0.46381 0.23806 -0.62587 181 3PX 0.40973 -0.15912 -0.15200 0.13527 -0.23986 182 3PY -0.15682 0.00194 0.15697 0.07067 0.15805 183 3PZ -0.09278 0.00822 0.09505 0.12258 -0.12928 184 4XX 0.03417 -0.29025 -0.11565 0.20042 -0.19941 185 4YY -0.10940 0.06331 -0.04404 -0.06566 0.06575 186 4ZZ -0.03383 0.21904 0.23638 -0.18954 0.23424 187 4XY -0.10538 -0.12765 0.02114 0.07833 0.12389 188 4XZ -0.04407 -0.14214 -0.03677 0.32787 -0.06125 189 4YZ -0.10138 -0.09906 -0.12942 -0.01389 0.23516 161 162 163 164 165 V V V V V Eigenvalues -- 2.46832 2.48841 2.54483 2.57271 2.62352 1 1 C 1S 0.02354 -0.00305 -0.02557 -0.05145 0.02070 2 2S -0.05012 0.06299 -0.22418 -0.47916 0.10131 3 2PX 0.11901 -0.02336 -0.01822 0.07146 0.05333 4 2PY 0.07835 0.02741 -0.01436 0.09943 0.04604 5 2PZ -0.06700 0.00718 0.02851 -0.04542 -0.03700 6 3S -0.34146 0.33831 2.56336 2.28133 -0.47874 7 3PX 0.30519 -0.34222 -1.17637 -0.89481 0.32591 8 3PY -0.15657 -0.20335 0.91216 0.93871 -0.01554 9 3PZ -0.16345 0.05072 0.66662 0.36822 -0.15219 10 4XX -0.03626 0.00967 0.11207 0.13387 -0.13228 11 4YY 0.03643 0.02019 0.00097 0.17069 0.05496 12 4ZZ 0.06884 -0.04455 -0.08800 -0.24333 0.05597 13 4XY -0.13687 -0.02742 0.04668 -0.18154 -0.08148 14 4XZ 0.07716 -0.03111 -0.11977 -0.23889 0.11126 15 4YZ 0.06611 -0.28488 0.17633 -0.02697 0.01916 16 2 C 1S 0.02354 0.00305 0.02557 0.05145 0.02070 17 2S -0.05012 -0.06299 0.22418 0.47916 0.10131 18 2PX 0.11902 0.02335 0.01822 -0.07146 0.05333 19 2PY -0.07835 0.02741 -0.01436 0.09943 -0.04604 20 2PZ -0.06700 -0.00718 -0.02851 0.04542 -0.03700 21 3S -0.34148 -0.33831 -2.56336 -2.28133 -0.47875 22 3PX 0.30520 0.34222 1.17637 0.89481 0.32591 23 3PY 0.15658 -0.20335 0.91217 0.93872 0.01555 24 3PZ -0.16345 -0.05072 -0.66662 -0.36822 -0.15219 25 4XX -0.03626 -0.00967 -0.11207 -0.13387 -0.13228 26 4YY 0.03642 -0.02018 -0.00098 -0.17069 0.05496 27 4ZZ 0.06884 0.04455 0.08800 0.24333 0.05597 28 4XY 0.13686 -0.02742 0.04668 -0.18154 0.08148 29 4XZ 0.07716 0.03111 0.11977 0.23889 0.11126 30 4YZ -0.06612 -0.28488 0.17633 -0.02698 -0.01916 31 3 C 1S -0.03475 -0.00787 -0.08500 -0.00526 -0.01101 32 2S -0.16780 -0.25327 -0.73169 0.47331 -0.10689 33 2PX 0.02348 -0.01172 -0.01204 0.14173 0.09983 34 2PY 0.00352 0.04260 0.04393 -0.11099 0.01943 35 2PZ -0.00675 -0.06066 -0.11462 -0.00918 0.00660 36 3S 0.99743 0.64812 3.52417 -0.74552 0.45623 37 3PX 0.01905 0.68479 -0.29203 0.37992 0.31599 38 3PY -0.88579 -0.47806 -1.63681 0.47685 -0.37986 39 3PZ 0.18494 0.28229 -0.17702 -0.02903 0.17076 40 4XX 0.23139 0.00030 0.03050 0.01602 -0.07094 41 4YY -0.53145 0.08696 -0.13718 -0.18921 -0.07037 42 4ZZ 0.30228 -0.01651 0.15956 0.00501 0.16071 43 4XY -0.08658 -0.01424 0.06895 -0.16707 -0.25170 44 4XZ -0.09554 -0.00295 0.05629 -0.01593 -0.20393 45 4YZ -0.01093 -0.00271 0.22625 0.05096 -0.03153 46 4 C 1S 0.02490 0.00741 -0.01556 -0.03204 0.00733 47 2S -0.06723 0.19387 -0.28067 -0.06135 -0.18679 48 2PX -0.01188 0.02815 0.01514 -0.03254 0.02495 49 2PY -0.04431 -0.01461 -0.06256 -0.08797 0.02071 50 2PZ 0.13599 0.00952 0.16742 -0.02220 0.10837 51 3S -0.51318 -0.85924 -0.11857 1.05022 -0.15570 52 3PX 0.01768 -0.97705 -0.16068 0.22530 -0.16756 53 3PY 0.02441 0.13866 -0.41679 -0.55552 -0.10147 54 3PZ 0.28333 0.14501 0.02452 -0.24281 -0.00264 55 4XX 0.17722 -0.04733 -0.03420 -0.14668 0.10095 56 4YY 0.06941 0.04034 0.16217 0.25763 0.03627 57 4ZZ -0.15616 -0.05342 -0.08460 -0.16251 -0.05958 58 4XY 0.01310 -0.38285 -0.04050 -0.18768 -0.00137 59 4XZ 0.03192 -0.39847 -0.08616 -0.18475 0.08333 60 4YZ 0.09646 -0.18558 0.30445 0.17083 0.06243 61 5 C 1S 0.02490 -0.00741 0.01556 0.03204 0.00733 62 2S -0.06724 -0.19387 0.28067 0.06135 -0.18679 63 2PX -0.01188 -0.02815 -0.01514 0.03254 0.02495 64 2PY 0.04431 -0.01461 -0.06256 -0.08797 -0.02071 65 2PZ 0.13599 -0.00952 -0.16742 0.02220 0.10837 66 3S -0.51312 0.85924 0.11857 -1.05022 -0.15572 67 3PX 0.01768 0.97705 0.16068 -0.22530 -0.16755 68 3PY -0.02440 0.13867 -0.41679 -0.55552 0.10146 69 3PZ 0.28331 -0.14501 -0.02452 0.24280 -0.00263 70 4XX 0.17722 0.04733 0.03420 0.14668 0.10096 71 4YY 0.06941 -0.04035 -0.16217 -0.25763 0.03627 72 4ZZ -0.15616 0.05342 0.08460 0.16252 -0.05958 73 4XY -0.01310 -0.38286 -0.04050 -0.18768 0.00137 74 4XZ 0.03193 0.39846 0.08616 0.18475 0.08333 75 4YZ -0.09646 -0.18558 0.30445 0.17083 -0.06243 76 6 C 1S -0.03475 0.00787 0.08500 0.00526 -0.01101 77 2S -0.16779 0.25327 0.73169 -0.47331 -0.10689 78 2PX 0.02348 0.01172 0.01204 -0.14173 0.09983 79 2PY -0.00351 0.04260 0.04393 -0.11099 -0.01943 80 2PZ -0.00675 0.06066 0.11462 0.00918 0.00661 81 3S 0.99740 -0.64813 -3.52417 0.74552 0.45623 82 3PX 0.01904 -0.68479 0.29203 -0.37992 0.31599 83 3PY 0.88578 -0.47807 -1.63681 0.47684 0.37986 84 3PZ 0.18494 -0.28229 0.17701 0.02903 0.17076 85 4XX 0.23139 -0.00030 -0.03050 -0.01602 -0.07094 86 4YY -0.53145 -0.08695 0.13717 0.18921 -0.07037 87 4ZZ 0.30227 0.01651 -0.15956 -0.00501 0.16072 88 4XY 0.08658 -0.01424 0.06895 -0.16707 0.25170 89 4XZ -0.09554 0.00295 -0.05629 0.01593 -0.20393 90 4YZ 0.01092 -0.00271 0.22626 0.05096 0.03152 91 7 H 1S -0.09219 0.03074 0.00273 -0.14212 0.00540 92 2S -0.09011 0.01472 0.40858 0.38258 -0.10185 93 8 H 1S -0.09219 -0.03074 -0.00273 0.14212 0.00540 94 2S -0.09011 -0.01472 -0.40858 -0.38258 -0.10185 95 9 H 1S 0.37614 -0.01556 0.06879 0.06011 0.05963 96 2S 0.16682 0.07591 0.27296 -0.07362 0.11060 97 10 H 1S -0.05209 0.52715 0.03186 0.07535 -0.03517 98 2S 0.00414 0.12701 0.18891 -0.09604 0.10723 99 11 H 1S -0.05209 -0.52715 -0.03186 -0.07535 -0.03517 100 2S 0.00414 -0.12701 -0.18891 0.09604 0.10723 101 12 H 1S 0.37614 0.01556 -0.06879 -0.06011 0.05963 102 2S 0.16682 -0.07591 -0.27296 0.07362 0.11060 103 13 C 1S -0.02164 0.00000 0.00000 0.00000 0.05618 104 2S -0.04377 0.00000 0.00000 0.00000 -0.48635 105 2PX 0.05040 0.00000 0.00000 0.00000 -0.36407 106 2PY 0.00000 -0.04607 0.08051 -0.13268 0.00000 107 2PZ -0.08102 0.00000 0.00000 0.00000 0.34423 108 3S 0.66121 -0.00001 0.00000 0.00000 -1.60130 109 3PX 0.35447 0.00000 0.00000 0.00000 -0.61674 110 3PY 0.00000 0.00912 0.12168 -0.30596 0.00000 111 3PZ 0.02436 0.00000 0.00000 0.00000 0.44260 112 4XX 0.55657 0.00000 0.00000 0.00000 -0.07515 113 4YY 0.00154 0.00000 0.00000 0.00000 0.19167 114 4ZZ -0.57072 0.00000 0.00000 0.00000 0.01556 115 4XY 0.00000 0.00719 0.22799 -0.08699 0.00000 116 4XZ -0.04441 0.00000 0.00000 0.00000 0.48427 117 4YZ 0.00000 -0.02617 -0.06490 0.39488 0.00000 118 14 C 1S 0.00750 -0.04660 -0.04937 0.07486 -0.00433 119 2S 0.11644 0.03340 -0.56523 0.80682 0.19357 120 2PX -0.12912 -0.05906 0.25436 -0.01825 0.12115 121 2PY 0.06978 0.09607 0.04520 -0.14472 0.07487 122 2PZ 0.01073 0.04843 -0.05103 0.05657 0.03477 123 3S -0.29230 1.28125 2.76226 -3.47823 -0.30470 124 3PX -0.03845 -0.55809 0.72077 -0.51632 0.44584 125 3PY -0.16544 1.07908 0.54611 -1.34835 -0.29582 126 3PZ -0.26180 0.01692 0.97163 -0.41832 -0.38724 127 4XX -0.08397 0.02808 0.15624 0.12741 -0.08190 128 4YY -0.04127 0.29169 0.17674 -0.41281 -0.03711 129 4ZZ 0.13414 -0.42604 -0.27461 0.16877 0.06202 130 4XY -0.00762 -0.05255 0.24255 -0.13263 0.04106 131 4XZ -0.12912 -0.00922 0.40164 -0.11672 0.38764 132 4YZ 0.09729 0.17723 -0.12110 -0.28979 -0.02047 133 15 C 1S 0.00750 0.04660 0.04937 -0.07486 -0.00433 134 2S 0.11643 -0.03340 0.56524 -0.80682 0.19358 135 2PX -0.12912 0.05906 -0.25436 0.01825 0.12115 136 2PY -0.06978 0.09607 0.04520 -0.14472 -0.07487 137 2PZ 0.01073 -0.04843 0.05103 -0.05657 0.03477 138 3S -0.29228 -1.28125 -2.76227 3.47824 -0.30470 139 3PX -0.03845 0.55809 -0.72077 0.51632 0.44584 140 3PY 0.16544 1.07908 0.54612 -1.34835 0.29582 141 3PZ -0.26178 -0.01691 -0.97164 0.41832 -0.38724 142 4XX -0.08397 -0.02808 -0.15624 -0.12741 -0.08191 143 4YY -0.04127 -0.29169 -0.17674 0.41281 -0.03711 144 4ZZ 0.13414 0.42604 0.27461 -0.16877 0.06202 145 4XY 0.00762 -0.05255 0.24256 -0.13263 -0.04106 146 4XZ -0.12912 0.00922 -0.40165 0.11672 0.38764 147 4YZ -0.09729 0.17723 -0.12110 -0.28979 0.02047 148 16 H 1S 0.22577 0.00000 0.00000 0.00000 0.09763 149 2S -0.25600 0.00000 0.00000 0.00000 -0.00937 150 17 H 1S -0.13135 0.06920 0.13024 0.21270 -0.09698 151 2S -0.03516 0.00468 0.07901 -0.08430 -0.08702 152 18 H 1S -0.13135 -0.06920 -0.13024 -0.21270 -0.09698 153 2S -0.03515 -0.00468 -0.07902 0.08430 -0.08702 154 19 H 1S -0.26815 0.00000 0.00000 0.00000 0.03570 155 2S 0.18002 0.00000 0.00000 0.00000 0.01269 156 20 H 1S -0.01891 -0.35230 -0.08936 -0.13742 -0.02757 157 2S 0.04158 -0.08404 0.07932 0.24129 0.01571 158 21 H 1S -0.01891 0.35230 0.08937 0.13742 -0.02757 159 2S 0.04158 0.08404 -0.07932 -0.24129 0.01571 160 22 O 1S 0.00400 0.00812 0.00140 0.02002 -0.03886 161 2S 0.13015 0.16916 -0.26856 0.04654 -0.69622 162 2PX 0.02158 -0.00430 -0.07583 -0.01559 0.02738 163 2PY 0.01778 0.05627 -0.05684 -0.05201 -0.08670 164 2PZ 0.01365 -0.04620 0.01580 -0.02958 -0.04792 165 3S -0.35040 -0.57112 0.27907 -0.18297 2.21712 166 3PX -0.04124 -0.10971 0.04099 0.21164 0.15934 167 3PY -0.16763 -0.26979 0.29110 -0.02464 0.99612 168 3PZ -0.12951 0.20688 0.00193 -0.00851 0.17230 169 4XX 0.03563 0.12986 0.06860 -0.10664 -0.15159 170 4YY -0.02186 -0.05101 0.19690 -0.11832 0.45111 171 4ZZ -0.00042 -0.01002 -0.21885 0.28692 -0.45774 172 4XY -0.21982 -0.10015 0.27926 0.13023 0.02783 173 4XZ 0.02576 0.22182 0.01158 0.08816 0.00253 174 4YZ -0.29966 0.10960 0.05166 0.01924 0.18680 175 23 O 1S 0.00400 -0.00812 -0.00140 -0.02002 -0.03886 176 2S 0.13015 -0.16917 0.26856 -0.04654 -0.69622 177 2PX 0.02158 0.00430 0.07583 0.01559 0.02738 178 2PY -0.01778 0.05627 -0.05684 -0.05201 0.08670 179 2PZ 0.01365 0.04620 -0.01580 0.02958 -0.04792 180 3S -0.35041 0.57113 -0.27907 0.18296 2.21713 181 3PX -0.04124 0.10971 -0.04099 -0.21164 0.15935 182 3PY 0.16763 -0.26979 0.29110 -0.02464 -0.99612 183 3PZ -0.12951 -0.20687 -0.00193 0.00851 0.17230 184 4XX 0.03563 -0.12986 -0.06860 0.10664 -0.15159 185 4YY -0.02186 0.05101 -0.19690 0.11832 0.45111 186 4ZZ -0.00042 0.01001 0.21885 -0.28692 -0.45774 187 4XY 0.21982 -0.10015 0.27926 0.13023 -0.02783 188 4XZ 0.02575 -0.22182 -0.01158 -0.08816 0.00253 189 4YZ 0.29966 0.10959 0.05166 0.01924 -0.18679 166 167 168 169 170 V V V V V Eigenvalues -- 2.67004 2.67646 2.69544 2.70684 2.72707 1 1 C 1S -0.06726 0.02057 -0.03320 -0.03452 -0.02409 2 2S -0.28462 0.07992 -0.43995 -0.14458 -0.15251 3 2PX -0.04398 0.05873 0.07003 -0.12300 -0.05360 4 2PY 0.10912 0.03693 0.11820 -0.10623 -0.07869 5 2PZ 0.02175 -0.03182 -0.02379 0.07039 0.03740 6 3S 3.64119 -0.53019 2.26515 0.77399 2.23597 7 3PX -1.51350 0.31060 -0.78751 -0.39837 -1.05273 8 3PY 1.18212 0.06689 1.12990 -0.15442 0.76004 9 3PZ 0.79839 -0.10869 0.44079 0.25359 0.62669 10 4XX 0.19246 -0.07546 -0.00094 0.15084 -0.03635 11 4YY 0.18346 0.05522 0.23801 -0.02521 -0.12036 12 4ZZ -0.39281 0.00702 -0.08172 -0.07541 0.11940 13 4XY -0.00276 -0.06393 -0.21720 0.21012 -0.15256 14 4XZ -0.23698 0.16486 -0.18955 -0.26699 -0.22582 15 4YZ 0.19753 0.04137 0.07640 -0.13186 -0.11111 16 2 C 1S 0.06726 0.02057 0.03320 -0.03452 0.02409 17 2S 0.28461 0.07994 0.43995 -0.14458 0.15251 18 2PX 0.04398 0.05873 -0.07003 -0.12300 0.05359 19 2PY 0.10913 -0.03693 0.11820 0.10623 -0.07869 20 2PZ -0.02175 -0.03182 0.02379 0.07039 -0.03740 21 3S -3.64117 -0.53032 -2.26515 0.77402 -2.23596 22 3PX 1.51349 0.31066 0.78750 -0.39838 1.05273 23 3PY 1.18213 -0.06684 1.12990 0.15441 0.76005 24 3PZ -0.79838 -0.10872 -0.44078 0.25360 -0.62669 25 4XX -0.19246 -0.07547 0.00094 0.15084 0.03635 26 4YY -0.18347 0.05521 -0.23801 -0.02521 0.12036 27 4ZZ 0.39281 0.00703 0.08172 -0.07541 -0.11940 28 4XY -0.00277 0.06393 -0.21720 -0.21011 -0.15257 29 4XZ 0.23697 0.16487 0.18955 -0.26700 0.22582 30 4YZ 0.19753 -0.04137 0.07640 0.13187 -0.11110 31 3 C 1S -0.03675 -0.00809 -0.00361 -0.00264 -0.06068 32 2S -0.63173 -0.06612 0.26686 -0.07250 -0.88294 33 2PX 0.18141 -0.04770 0.02040 -0.17783 0.01724 34 2PY 0.06955 0.00966 -0.08856 0.02259 0.12390 35 2PZ -0.05419 -0.23733 -0.07747 0.04803 -0.09093 36 3S 2.33548 0.38885 0.24513 0.07215 3.15859 37 3PX 0.37875 -0.06534 0.13700 -0.72647 -0.04625 38 3PY -1.37177 -0.24022 0.02954 -0.01890 -1.78284 39 3PZ -0.30308 -0.88193 0.14546 0.23425 0.24400 40 4XX -0.04513 0.47138 -0.01058 -0.23951 0.28822 41 4YY 0.12230 -0.02025 -0.16430 -0.04605 0.04573 42 4ZZ 0.08644 -0.43621 0.04043 0.30537 -0.12724 43 4XY -0.09510 -0.00782 -0.22395 0.38642 -0.08109 44 4XZ -0.31313 0.22123 0.11344 0.46632 0.12520 45 4YZ 0.15966 0.45762 0.01497 -0.05846 -0.16095 46 4 C 1S 0.01202 -0.04877 -0.00205 0.01516 -0.02353 47 2S -0.16522 -0.20568 -0.29169 0.00762 -0.03326 48 2PX -0.01582 0.04139 -0.00366 0.03815 -0.00560 49 2PY 0.02044 0.09683 0.07572 -0.02344 -0.17203 50 2PZ 0.10826 -0.11126 0.02927 0.07899 0.11979 51 3S -0.57953 0.87378 0.47758 -0.33682 -0.53624 52 3PX 0.14038 -0.12853 -0.01625 -0.17207 -0.00780 53 3PY 0.22815 0.10054 -0.10686 -0.08245 -0.35215 54 3PZ 0.03249 -0.61016 -0.21806 0.13295 0.46649 55 4XX 0.10730 -0.29469 0.20138 0.11724 -0.32087 56 4YY -0.07684 -0.13155 -0.29114 0.02612 0.55333 57 4ZZ 0.06367 0.40448 0.17633 -0.12066 -0.28051 58 4XY -0.02558 -0.01161 -0.00470 -0.04782 0.02526 59 4XZ -0.18858 0.01345 0.17844 0.07255 0.07671 60 4YZ 0.04325 -0.24993 0.22834 0.09638 -0.22525 61 5 C 1S -0.01202 -0.04877 0.00205 0.01516 0.02353 62 2S 0.16522 -0.20566 0.29169 0.00762 0.03326 63 2PX 0.01582 0.04139 0.00366 0.03815 0.00560 64 2PY 0.02045 -0.09683 0.07572 0.02344 -0.17203 65 2PZ -0.10825 -0.11127 -0.02927 0.07899 -0.11979 66 3S 0.57950 0.87377 -0.47758 -0.33684 0.53624 67 3PX -0.14038 -0.12853 0.01625 -0.17206 0.00780 68 3PY 0.22816 -0.10054 -0.10686 0.08245 -0.35215 69 3PZ -0.03247 -0.61015 0.21806 0.13296 -0.46649 70 4XX -0.10729 -0.29469 -0.20138 0.11724 0.32087 71 4YY 0.07685 -0.13155 0.29114 0.02612 -0.55332 72 4ZZ -0.06368 0.40447 -0.17633 -0.12066 0.28051 73 4XY -0.02558 0.01160 -0.00470 0.04782 0.02526 74 4XZ 0.18858 0.01346 -0.17844 0.07255 -0.07671 75 4YZ 0.04325 0.24994 0.22834 -0.09637 -0.22526 76 6 C 1S 0.03675 -0.00808 0.00361 -0.00264 0.06068 77 2S 0.63173 -0.06611 -0.26686 -0.07251 0.88294 78 2PX -0.18141 -0.04771 -0.02039 -0.17783 -0.01724 79 2PY 0.06955 -0.00966 -0.08856 -0.02259 0.12390 80 2PZ 0.05420 -0.23733 0.07747 0.04803 0.09093 81 3S -2.33549 0.38879 -0.24514 0.07218 -3.15859 82 3PX -0.37875 -0.06535 -0.13700 -0.72646 0.04624 83 3PY -1.37178 0.24019 0.02953 0.01892 -1.78284 84 3PZ 0.30309 -0.88192 -0.14545 0.23425 -0.24401 85 4XX 0.04511 0.47138 0.01058 -0.23951 -0.28822 86 4YY -0.12230 -0.02024 0.16430 -0.04605 -0.04573 87 4ZZ -0.08642 -0.43622 -0.04043 0.30536 0.12724 88 4XY -0.09510 0.00781 -0.22395 -0.38642 -0.08109 89 4XZ 0.31313 0.22124 -0.11344 0.46632 -0.12520 90 4YZ 0.15968 -0.45761 0.01498 0.05846 -0.16095 91 7 H 1S -0.10620 0.02613 -0.10726 -0.00132 -0.01038 92 2S 0.52985 -0.07335 0.40602 0.09141 0.36661 93 8 H 1S 0.10620 0.02613 0.10726 -0.00132 0.01038 94 2S -0.52985 -0.07337 -0.40602 0.09141 -0.36661 95 9 H 1S -0.00585 0.02221 0.05818 0.01587 0.03622 96 2S 0.29142 0.07437 -0.19389 0.00466 0.45443 97 10 H 1S 0.03487 0.05086 -0.19329 0.01043 0.10034 98 2S -0.03613 0.13634 0.08435 0.12404 0.00057 99 11 H 1S -0.03487 0.05086 0.19329 0.01043 -0.10034 100 2S 0.03613 0.13634 -0.08435 0.12404 -0.00057 101 12 H 1S 0.00585 0.02221 -0.05818 0.01587 -0.03622 102 2S -0.29143 0.07437 0.19389 0.00467 -0.45442 103 13 C 1S 0.00000 0.01392 0.00000 0.02813 0.00000 104 2S 0.00000 0.01995 0.00000 -0.11688 0.00000 105 2PX 0.00000 -0.07460 0.00000 -0.15429 0.00000 106 2PY 0.17252 0.00000 0.20984 0.00000 0.37466 107 2PZ 0.00000 0.08452 0.00000 0.13342 0.00000 108 3S 0.00001 -0.68503 0.00000 -0.97699 -0.00001 109 3PX 0.00000 -0.37041 0.00000 -0.27925 0.00000 110 3PY 0.08960 0.00000 0.26127 0.00000 0.38072 111 3PZ 0.00000 0.20958 0.00000 0.32671 0.00000 112 4XX 0.00000 0.09027 0.00000 0.13827 0.00000 113 4YY 0.00000 0.03207 0.00000 -0.09903 0.00000 114 4ZZ 0.00000 -0.15161 0.00000 0.02045 0.00000 115 4XY -0.06786 0.00000 0.19558 0.00000 0.28604 116 4XZ 0.00000 0.20870 0.00000 0.24272 0.00000 117 4YZ -0.24949 0.00000 -0.14928 0.00000 -0.30023 118 14 C 1S 0.03020 0.04438 -0.03653 0.04844 -0.01588 119 2S -0.06154 0.16485 -0.23078 0.09002 -0.16005 120 2PX 0.15606 -0.01178 -0.02684 0.04949 0.21513 121 2PY -0.02067 0.10858 0.14649 0.11514 0.00750 122 2PZ -0.05175 -0.04772 -0.08641 -0.09517 -0.00756 123 3S 0.09392 -1.11706 1.30766 -0.99242 1.29143 124 3PX 0.20559 -0.14826 -0.55249 -0.02067 0.34826 125 3PY 0.16359 0.08516 0.87157 0.01460 0.33020 126 3PZ 0.05601 -0.57153 0.82671 -0.28797 0.72279 127 4XX -0.06204 -0.24779 -0.15362 -0.42242 -0.17318 128 4YY -0.19560 0.12578 0.52100 0.15769 0.03043 129 4ZZ 0.31985 0.12890 -0.32565 0.31076 0.15849 130 4XY -0.08913 0.13413 -0.35764 0.10044 -0.19091 131 4XZ 0.00529 -0.16539 -0.10981 -0.09432 0.18245 132 4YZ 0.41392 0.17559 -0.06155 0.04529 -0.03900 133 15 C 1S -0.03020 0.04438 0.03653 0.04844 0.01588 134 2S 0.06154 0.16486 0.23078 0.09002 0.16005 135 2PX -0.15606 -0.01178 0.02684 0.04950 -0.21513 136 2PY -0.02067 -0.10858 0.14649 -0.11514 0.00750 137 2PZ 0.05175 -0.04772 0.08641 -0.09517 0.00755 138 3S -0.09389 -1.11707 -1.30765 -0.99242 -1.29145 139 3PX -0.20559 -0.14826 0.55249 -0.02066 -0.34826 140 3PY 0.16359 -0.08515 0.87158 -0.01460 0.33020 141 3PZ -0.05600 -0.57155 -0.82670 -0.28797 -0.72279 142 4XX 0.06204 -0.24779 0.15362 -0.42242 0.17317 143 4YY 0.19560 0.12578 -0.52100 0.15769 -0.03043 144 4ZZ -0.31985 0.12889 0.32564 0.31076 -0.15849 145 4XY -0.08912 -0.13414 -0.35763 -0.10044 -0.19091 146 4XZ -0.00529 -0.16539 0.10981 -0.09432 -0.18245 147 4YZ 0.41393 -0.17558 -0.06155 -0.04529 -0.03900 148 16 H 1S 0.00000 0.12830 0.00000 0.03475 0.00000 149 2S 0.00000 -0.06818 0.00000 -0.00367 0.00000 150 17 H 1S -0.22107 -0.11370 0.21259 -0.08649 -0.01145 151 2S 0.15680 -0.11435 0.25555 0.06427 0.18594 152 18 H 1S 0.22107 -0.11370 -0.21259 -0.08650 0.01145 153 2S -0.15680 -0.11436 -0.25555 0.06427 -0.18594 154 19 H 1S 0.00000 -0.07008 0.00000 -0.05092 0.00000 155 2S 0.00000 0.00954 0.00000 0.10198 0.00000 156 20 H 1S -0.06026 0.01831 -0.05576 -0.06106 0.19254 157 2S 0.13385 0.01012 0.00589 -0.05134 -0.06493 158 21 H 1S 0.06026 0.01832 0.05576 -0.06106 -0.19254 159 2S -0.13385 0.01012 -0.00588 -0.05134 0.06493 160 22 O 1S -0.02055 -0.02191 -0.01347 -0.02890 -0.03000 161 2S -0.20507 -0.35629 0.04558 -0.35297 -0.26870 162 2PX -0.01415 -0.03421 0.03808 0.01191 0.01590 163 2PY -0.00166 -0.01698 0.02566 -0.02898 -0.00311 164 2PZ 0.01219 0.00148 -0.00116 0.01683 0.01419 165 3S 0.62717 1.21789 -0.22628 1.28924 0.74886 166 3PX 0.14196 0.28535 -0.31902 0.10439 -0.12002 167 3PY 0.12873 0.36344 0.01230 0.53252 0.36816 168 3PZ -0.09176 0.01682 0.07785 -0.07963 -0.00911 169 4XX 0.20101 -0.02740 -0.06560 -0.10464 -0.03376 170 4YY -0.09449 0.08136 0.01422 0.09040 0.10413 171 4ZZ -0.21363 -0.17040 0.01504 -0.09771 -0.16251 172 4XY -0.19427 0.02437 -0.16803 0.05363 -0.12630 173 4XZ -0.20084 -0.04553 -0.17718 -0.28349 -0.29553 174 4YZ -0.01553 -0.02902 0.16326 -0.01993 0.14170 175 23 O 1S 0.02056 -0.02191 0.01347 -0.02890 0.03000 176 2S 0.20508 -0.35628 -0.04558 -0.35298 0.26870 177 2PX 0.01415 -0.03421 -0.03808 0.01191 -0.01590 178 2PY -0.00166 0.01698 0.02566 0.02898 -0.00311 179 2PZ -0.01219 0.00148 0.00116 0.01683 -0.01419 180 3S -0.62720 1.21788 0.22627 1.28926 -0.74884 181 3PX -0.14196 0.28535 0.31902 0.10439 0.12002 182 3PY 0.12873 -0.36343 0.01230 -0.53252 0.36815 183 3PZ 0.09176 0.01682 -0.07784 -0.07963 0.00911 184 4XX -0.20101 -0.02740 0.06560 -0.10464 0.03376 185 4YY 0.09448 0.08137 -0.01422 0.09040 -0.10413 186 4ZZ 0.21364 -0.17039 -0.01504 -0.09771 0.16251 187 4XY -0.19427 -0.02438 -0.16803 -0.05363 -0.12630 188 4XZ 0.20084 -0.04552 0.17719 -0.28349 0.29553 189 4YZ -0.01553 0.02902 0.16326 0.01993 0.14170 171 172 173 174 175 V V V V V Eigenvalues -- 2.77732 2.82087 2.82570 2.86904 2.89880 1 1 C 1S -0.04938 0.01390 0.00201 -0.02408 -0.00136 2 2S 0.07116 0.03633 0.08411 -0.15039 0.15491 3 2PX 0.01693 0.03675 0.01768 -0.09140 0.07636 4 2PY 0.48102 0.01564 0.08976 -0.09509 0.47325 5 2PZ -0.00737 -0.02685 0.00424 0.07153 -0.03207 6 3S 1.79694 -0.30695 -0.34974 2.65960 1.31381 7 3PX -0.13252 0.16627 0.41007 -1.09560 0.12994 8 3PY 1.13564 0.04334 0.02474 1.06452 1.48018 9 3PZ 0.00243 -0.05080 -0.00403 0.59566 -0.07511 10 4XX -0.35341 -0.07340 -0.08812 0.08412 -0.47651 11 4YY 0.75099 0.03847 0.13475 -0.14950 0.76640 12 4ZZ -0.35558 0.04113 -0.04326 0.02602 -0.15281 13 4XY -0.21206 -0.02845 0.03224 -0.40561 -0.03737 14 4XZ -0.08577 0.06954 0.06233 -0.16934 0.25289 15 4YZ 0.03187 0.01062 0.10079 0.21999 0.03510 16 2 C 1S 0.04938 0.01390 -0.00201 0.02408 0.00136 17 2S -0.07116 0.03633 -0.08411 0.15039 -0.15491 18 2PX -0.01693 0.03675 -0.01768 0.09140 -0.07636 19 2PY 0.48102 -0.01565 0.08976 -0.09509 0.47325 20 2PZ 0.00737 -0.02685 -0.00423 -0.07153 0.03207 21 3S -1.79694 -0.30692 0.34976 -2.65960 -1.31380 22 3PX 0.13252 0.16625 -0.41008 1.09560 -0.12994 23 3PY 1.13564 -0.04336 0.02474 1.06453 1.48018 24 3PZ -0.00242 -0.05080 0.00403 -0.59566 0.07512 25 4XX 0.35341 -0.07340 0.08813 -0.08412 0.47651 26 4YY -0.75099 0.03847 -0.13475 0.14950 -0.76640 27 4ZZ 0.35558 0.04113 0.04326 -0.02602 0.15281 28 4XY -0.21206 0.02846 0.03224 -0.40561 -0.03737 29 4XZ 0.08576 0.06954 -0.06234 0.16933 -0.25289 30 4YZ 0.03186 -0.01062 0.10079 0.21999 0.03509 31 3 C 1S 0.03076 -0.00168 0.01390 -0.06451 -0.04114 32 2S -0.02661 -0.13116 0.12929 -1.31286 -0.47611 33 2PX 0.00354 0.05408 0.07441 -0.06163 -0.17203 34 2PY 0.04033 0.02369 0.00454 0.15602 0.05504 35 2PZ -0.04805 0.00131 0.20783 -0.06675 0.00135 36 3S -0.19852 0.36098 -0.68884 4.59224 1.95780 37 3PX -0.22244 0.07829 0.38408 -0.52872 -1.14123 38 3PY 0.05273 -0.15106 0.27439 -2.35456 -0.95205 39 3PZ -0.20179 -0.08323 0.99052 0.32344 0.58632 40 4XX 0.14145 0.04457 -0.38590 0.03777 -0.00023 41 4YY 0.23740 0.05173 0.01538 0.28443 -0.19166 42 4ZZ -0.33145 -0.03697 0.33921 0.07067 0.27027 43 4XY 0.06528 -0.11351 -0.10708 -0.05825 0.39128 44 4XZ -0.05404 -0.09928 -0.30425 0.08684 0.25944 45 4YZ 0.00909 0.02863 -0.36160 -0.01997 -0.15853 46 4 C 1S -0.01294 -0.00545 0.00854 0.01135 0.01360 47 2S -0.03617 -0.02960 0.03380 -0.05897 0.00508 48 2PX 0.00398 0.00832 -0.00821 -0.01340 0.00947 49 2PY 0.07383 0.00989 -0.13881 -0.03092 -0.07318 50 2PZ -0.07913 0.00216 0.10412 0.19110 0.14064 51 3S 0.30836 0.04409 -0.13975 -1.58923 -0.98509 52 3PX 0.13038 -0.04554 -0.10294 -0.04871 0.00847 53 3PY 0.22497 0.00307 -0.61872 -0.08037 -0.25245 54 3PZ -0.20602 -0.00963 0.58474 0.56540 0.51181 55 4XX -0.04235 0.00216 0.07712 0.01219 0.06885 56 4YY -0.19999 -0.01420 0.42786 0.13006 0.17698 57 4ZZ 0.20647 0.00329 -0.48994 -0.10461 -0.22448 58 4XY 0.03146 0.01530 -0.00323 0.06501 0.01372 59 4XZ -0.09227 0.01849 0.00477 0.14029 0.00599 60 4YZ -0.24634 -0.01897 0.20327 -0.04922 0.15705 61 5 C 1S 0.01294 -0.00545 -0.00854 -0.01135 -0.01360 62 2S 0.03617 -0.02960 -0.03380 0.05898 -0.00508 63 2PX -0.00398 0.00832 0.00821 0.01339 -0.00947 64 2PY 0.07383 -0.00990 -0.13881 -0.03092 -0.07318 65 2PZ 0.07914 0.00216 -0.10412 -0.19110 -0.14064 66 3S -0.30836 0.04408 0.13975 1.58922 0.98509 67 3PX -0.13038 -0.04553 0.10294 0.04871 -0.00847 68 3PY 0.22497 -0.00310 -0.61871 -0.08037 -0.25244 69 3PZ 0.20602 -0.00966 -0.58474 -0.56540 -0.51181 70 4XX 0.04235 0.00215 -0.07712 -0.01220 -0.06885 71 4YY 0.19999 -0.01422 -0.42786 -0.13006 -0.17698 72 4ZZ -0.20647 0.00331 0.48994 0.10461 0.22448 73 4XY 0.03146 -0.01530 -0.00322 0.06501 0.01372 74 4XZ 0.09227 0.01849 -0.00477 -0.14029 -0.00599 75 4YZ -0.24634 0.01898 0.20327 -0.04922 0.15704 76 6 C 1S -0.03076 -0.00168 -0.01390 0.06451 0.04114 77 2S 0.02660 -0.13117 -0.12929 1.31286 0.47611 78 2PX -0.00354 0.05407 -0.07442 0.06163 0.17203 79 2PY 0.04033 -0.02369 0.00454 0.15602 0.05504 80 2PZ 0.04805 0.00131 -0.20783 0.06675 -0.00135 81 3S 0.19853 0.36102 0.68883 -4.59223 -1.95780 82 3PX 0.22244 0.07826 -0.38409 0.52872 1.14123 83 3PY 0.05273 0.15107 0.27439 -2.35456 -0.95205 84 3PZ 0.20179 -0.08328 -0.99051 -0.32345 -0.58633 85 4XX -0.14144 0.04459 0.38590 -0.03777 0.00023 86 4YY -0.23740 0.05173 -0.01538 -0.28443 0.19166 87 4ZZ 0.33145 -0.03699 -0.33921 -0.07067 -0.27027 88 4XY 0.06528 0.11350 -0.10708 -0.05824 0.39128 89 4XZ 0.05404 -0.09927 0.30425 -0.08684 -0.25944 90 4YZ 0.00908 -0.02865 -0.36160 -0.01997 -0.15853 91 7 H 1S -0.11143 0.02322 -0.00317 -0.17019 0.11889 92 2S 0.18223 -0.02933 -0.08123 0.46293 0.13575 93 8 H 1S 0.11143 0.02322 0.00317 0.17019 -0.11889 94 2S -0.18223 -0.02933 0.08123 -0.46293 -0.13575 95 9 H 1S -0.10312 -0.03332 -0.00205 -0.09068 0.08800 96 2S -0.02439 0.06649 -0.03424 0.52785 0.10085 97 10 H 1S 0.01842 -0.01384 -0.00400 0.00704 0.01276 98 2S -0.08616 0.02590 -0.02457 0.13752 0.09273 99 11 H 1S -0.01842 -0.01384 0.00400 -0.00704 -0.01276 100 2S 0.08616 0.02590 0.02457 -0.13752 -0.09273 101 12 H 1S 0.10312 -0.03332 0.00206 0.09068 -0.08801 102 2S 0.02439 0.06649 0.03424 -0.52785 -0.10085 103 13 C 1S 0.00000 0.06194 0.00000 0.00000 0.00000 104 2S 0.00000 -0.24386 0.00001 0.00000 0.00000 105 2PX 0.00000 -0.23379 0.00001 0.00000 0.00000 106 2PY 0.06226 0.00000 0.10923 -0.68950 -0.14302 107 2PZ 0.00000 0.23953 -0.00001 0.00000 0.00000 108 3S -0.00001 -1.66443 0.00004 0.00000 0.00000 109 3PX 0.00000 -0.17029 0.00000 0.00000 0.00000 110 3PY 0.15537 0.00000 0.17735 -0.52304 -0.07670 111 3PZ 0.00000 0.15988 0.00000 0.00000 0.00000 112 4XX 0.00000 0.50401 -0.00001 0.00000 0.00000 113 4YY 0.00000 -0.86555 0.00002 0.00000 0.00000 114 4ZZ 0.00000 0.46297 -0.00001 0.00000 0.00000 115 4XY 0.17401 0.00000 0.16966 -0.53512 -0.16426 116 4XZ 0.00000 -0.02215 0.00000 0.00000 0.00000 117 4YZ -0.01796 0.00000 -0.07991 0.42380 0.02881 118 14 C 1S -0.00105 0.01425 0.01713 -0.09353 -0.05303 119 2S -0.00704 0.01155 0.09091 -0.81164 -0.53049 120 2PX -0.05074 0.16129 -0.17860 0.02502 0.05866 121 2PY 0.00694 0.10227 0.07393 0.09574 -0.04245 122 2PZ -0.00725 -0.02274 -0.02248 -0.01185 0.02206 123 3S 0.05670 -0.41926 -0.64503 5.27852 2.99202 124 3PX 0.03068 0.18560 -0.68669 0.07503 0.17177 125 3PY -0.22065 0.05593 0.41153 1.40645 0.61518 126 3PZ 0.35583 -0.18568 -0.43640 1.88695 1.25589 127 4XX -0.15043 -0.06902 -0.24358 0.04478 0.23014 128 4YY 0.13226 -0.04968 0.32090 0.19267 -0.15879 129 4ZZ 0.07450 0.11875 -0.02952 -0.12176 0.03401 130 4XY 0.33043 -0.24831 0.28946 0.05664 -0.27314 131 4XZ 0.00204 0.12208 -0.36533 -0.04342 0.16062 132 4YZ -0.14518 0.08302 0.07546 0.12284 0.05883 133 15 C 1S 0.00105 0.01425 -0.01713 0.09353 0.05303 134 2S 0.00704 0.01155 -0.09092 0.81164 0.53049 135 2PX 0.05074 0.16130 0.17859 -0.02502 -0.05866 136 2PY 0.00694 -0.10226 0.07394 0.09574 -0.04245 137 2PZ 0.00725 -0.02274 0.02248 0.01185 -0.02206 138 3S -0.05671 -0.41921 0.64505 -5.27852 -2.99202 139 3PX -0.03068 0.18563 0.68668 -0.07503 -0.17177 140 3PY -0.22065 -0.05590 0.41153 1.40646 0.61518 141 3PZ -0.35584 -0.18566 0.43641 -1.88695 -1.25589 142 4XX 0.15043 -0.06901 0.24358 -0.04478 -0.23013 143 4YY -0.13226 -0.04969 -0.32090 -0.19267 0.15879 144 4ZZ -0.07450 0.11875 0.02952 0.12176 -0.03401 145 4XY 0.33043 0.24832 0.28944 0.05664 -0.27314 146 4XZ -0.00204 0.12210 0.36532 0.04342 -0.16062 147 4YZ -0.14518 -0.08302 0.07546 0.12284 0.05883 148 16 H 1S 0.00000 -0.06169 0.00000 0.00000 0.00000 149 2S 0.00000 0.25219 -0.00001 0.00000 0.00000 150 17 H 1S 0.04744 -0.04084 -0.02974 -0.04727 -0.03380 151 2S 0.09849 0.00517 -0.04956 0.31652 0.21935 152 18 H 1S -0.04744 -0.04084 0.02974 0.04727 0.03380 153 2S -0.09849 0.00518 0.04956 -0.31652 -0.21935 154 19 H 1S 0.00000 -0.05312 0.00000 0.00000 0.00000 155 2S 0.00000 0.23530 -0.00001 0.00000 0.00000 156 20 H 1S 0.02293 0.01566 -0.03889 0.13690 0.02003 157 2S -0.03326 -0.04658 -0.01089 0.04015 0.01821 158 21 H 1S -0.02293 0.01566 0.03889 -0.13690 -0.02003 159 2S 0.03326 -0.04658 0.01089 -0.04015 -0.01821 160 22 O 1S 0.00290 -0.05271 -0.00062 0.03026 0.00063 161 2S -0.01370 -0.45200 -0.03793 0.67220 0.23668 162 2PX 0.01613 0.01838 -0.01343 0.01239 0.00082 163 2PY -0.02386 0.04822 -0.00314 0.00273 0.03729 164 2PZ 0.00512 -0.00352 0.00392 0.02002 0.00273 165 3S -0.02399 1.71923 0.10109 -2.37749 -0.86877 166 3PX -0.22119 -0.05439 -0.12773 -0.32893 -0.21106 167 3PY 0.20786 0.46013 0.09316 -0.80285 -0.35524 168 3PZ 0.05203 0.19786 0.15701 -0.25998 -0.05334 169 4XX -0.24378 0.17953 -0.19485 0.05723 0.10525 170 4YY 0.21904 -0.29489 0.15943 -0.29249 -0.16474 171 4ZZ 0.06609 -0.10939 0.03439 0.21713 -0.00904 172 4XY 0.11267 -0.37053 -0.05407 0.22042 -0.10508 173 4XZ 0.00294 -0.48176 0.03336 0.12301 -0.00137 174 4YZ -0.02808 0.33772 0.02045 -0.31074 -0.01756 175 23 O 1S -0.00290 -0.05271 0.00062 -0.03026 -0.00063 176 2S 0.01369 -0.45200 0.03795 -0.67220 -0.23668 177 2PX -0.01613 0.01838 0.01343 -0.01239 -0.00082 178 2PY -0.02386 -0.04822 -0.00314 0.00273 0.03729 179 2PZ -0.00512 -0.00352 -0.00392 -0.02002 -0.00273 180 3S 0.02401 1.71922 -0.10117 2.37749 0.86877 181 3PX 0.22119 -0.05439 0.12774 0.32894 0.21105 182 3PY 0.20786 -0.46012 0.09318 -0.80285 -0.35524 183 3PZ -0.05203 0.19785 -0.15702 0.25997 0.05334 184 4XX 0.24378 0.17954 0.19484 -0.05723 -0.10525 185 4YY -0.21904 -0.29490 -0.15942 0.29249 0.16474 186 4ZZ -0.06610 -0.10939 -0.03439 -0.21713 0.00904 187 4XY 0.11267 0.37053 -0.05409 0.22042 -0.10508 188 4XZ -0.00294 -0.48176 -0.03334 -0.12301 0.00137 189 4YZ -0.02808 -0.33772 0.02047 -0.31074 -0.01756 176 177 178 179 180 V V V V V Eigenvalues -- 2.92687 2.99080 3.15562 4.01832 4.17460 1 1 C 1S 0.02257 -0.04794 0.04921 -0.06963 -0.12020 2 2S 0.13761 -0.14223 0.17181 0.63685 0.88482 3 2PX 0.03686 -0.02498 0.09184 -0.00055 -0.00906 4 2PY 0.04182 0.04845 0.06027 0.04093 0.04344 5 2PZ -0.02111 0.02966 -0.07384 -0.01559 0.00879 6 3S -0.54081 2.60408 -3.48377 -0.14292 0.07918 7 3PX 0.35223 -1.34788 1.70321 0.22491 0.13377 8 3PY -0.02296 0.71933 -1.14187 -0.01951 -0.06913 9 3PZ -0.08955 0.73982 -0.69672 -0.04211 -0.07804 10 4XX -0.12096 -0.04127 -0.09826 -0.36159 -0.46884 11 4YY 0.03118 0.12436 0.10829 -0.29593 -0.46670 12 4ZZ 0.09015 -0.10151 0.08903 -0.27309 -0.48603 13 4XY -0.03438 0.60719 -0.16261 -0.00020 0.03894 14 4XZ 0.04824 -0.18016 0.12775 0.01570 -0.00033 15 4YZ -0.00172 -0.33327 0.06728 -0.00060 -0.02555 16 2 C 1S 0.02257 0.04794 -0.04921 -0.06963 -0.12020 17 2S 0.13761 0.14223 -0.17181 0.63685 0.88482 18 2PX 0.03686 0.02498 -0.09184 -0.00055 -0.00906 19 2PY -0.04182 0.04845 0.06027 -0.04093 -0.04343 20 2PZ -0.02111 -0.02966 0.07384 -0.01559 0.00879 21 3S -0.54081 -2.60407 3.48378 -0.14292 0.07918 22 3PX 0.35223 1.34788 -1.70321 0.22492 0.13377 23 3PY 0.02296 0.71934 -1.14188 0.01951 0.06913 24 3PZ -0.08955 -0.73981 0.69671 -0.04211 -0.07804 25 4XX -0.12096 0.04127 0.09826 -0.36160 -0.46884 26 4YY 0.03118 -0.12436 -0.10829 -0.29593 -0.46671 27 4ZZ 0.09015 0.10151 -0.08903 -0.27309 -0.48603 28 4XY 0.03438 0.60719 -0.16261 0.00020 -0.03894 29 4XZ 0.04824 0.18016 -0.12775 0.01570 -0.00033 30 4YZ 0.00172 -0.33327 0.06728 0.00060 0.02555 31 3 C 1S -0.00993 -0.06525 0.08894 -0.02870 -0.16590 32 2S -0.14177 -0.51630 1.30242 0.07110 0.82800 33 2PX 0.03352 0.15219 0.00397 -0.03034 0.00177 34 2PY 0.03359 0.00010 -0.12458 0.01500 0.01349 35 2PZ 0.01316 -0.14667 0.16679 -0.03288 0.01529 36 3S 0.68487 3.16416 -5.39834 0.44642 0.66885 37 3PX 0.07828 0.04289 0.62734 0.08075 0.00799 38 3PY -0.36399 -1.29678 2.61718 -0.23306 -0.21257 39 3PZ -0.15666 0.02615 0.04091 -0.07203 -0.05750 40 4XX -0.01594 0.41442 -0.33337 -0.02582 -0.52195 41 4YY -0.01093 -0.28167 0.00602 -0.08377 -0.68566 42 4ZZ 0.05576 -0.05818 -0.08635 -0.08379 -0.46724 43 4XY -0.10900 -0.10391 0.01125 -0.02393 0.00085 44 4XZ -0.11358 -0.28875 0.06180 0.01454 0.00304 45 4YZ 0.05100 -0.01202 -0.12232 0.03799 -0.01266 46 4 C 1S -0.00875 -0.00073 -0.00940 0.04921 -0.23525 47 2S -0.00739 -0.07661 0.21355 -0.37130 1.41039 48 2PX -0.02390 -0.00816 -0.00527 0.01256 0.00308 49 2PY -0.01567 -0.02160 0.01520 0.03566 -0.02733 50 2PZ 0.02324 0.09407 -0.18680 0.00150 0.01442 51 3S 0.04011 -0.71588 1.36793 -0.18384 0.71021 52 3PX 0.03643 0.01626 0.19676 -0.11918 -0.01572 53 3PY 0.05243 -0.04522 -0.04223 -0.04962 0.08879 54 3PZ 0.02778 0.17206 -0.36154 -0.00139 0.09803 55 4XX 0.01566 0.00120 -0.08341 0.21568 -0.94003 56 4YY -0.03963 0.01124 -0.01509 0.18984 -0.80612 57 4ZZ -0.02752 0.00307 -0.02508 0.20527 -0.90770 58 4XY 0.02502 0.05356 -0.05787 0.00044 -0.00239 59 4XZ 0.05477 -0.01935 -0.05516 0.03188 -0.00764 60 4YZ 0.00456 0.05749 -0.04065 -0.01200 -0.04429 61 5 C 1S -0.00875 0.00073 0.00940 0.04921 -0.23525 62 2S -0.00739 0.07661 -0.21355 -0.37129 1.41039 63 2PX -0.02390 0.00815 0.00527 0.01256 0.00308 64 2PY 0.01567 -0.02159 0.01520 -0.03566 0.02733 65 2PZ 0.02324 -0.09407 0.18680 0.00149 0.01442 66 3S 0.04011 0.71588 -1.36792 -0.18384 0.71021 67 3PX 0.03643 -0.01626 -0.19676 -0.11918 -0.01572 68 3PY -0.05243 -0.04522 -0.04223 0.04962 -0.08878 69 3PZ 0.02778 -0.17206 0.36154 -0.00139 0.09802 70 4XX 0.01566 -0.00120 0.08341 0.21568 -0.94003 71 4YY -0.03963 -0.01124 0.01509 0.18984 -0.80612 72 4ZZ -0.02752 -0.00307 0.02508 0.20526 -0.90770 73 4XY -0.02502 0.05356 -0.05787 -0.00044 0.00239 74 4XZ 0.05477 0.01935 0.05516 0.03187 -0.00764 75 4YZ -0.00456 0.05749 -0.04065 0.01200 0.04429 76 6 C 1S -0.00993 0.06525 -0.08894 -0.02870 -0.16590 77 2S -0.14177 0.51630 -1.30242 0.07111 0.82800 78 2PX 0.03352 -0.15219 -0.00397 -0.03034 0.00177 79 2PY -0.03359 0.00010 -0.12458 -0.01500 -0.01349 80 2PZ 0.01316 0.14667 -0.16679 -0.03288 0.01529 81 3S 0.68487 -3.16415 5.39833 0.44641 0.66884 82 3PX 0.07828 -0.04289 -0.62734 0.08074 0.00799 83 3PY 0.36400 -1.29678 2.61718 0.23305 0.21257 84 3PZ -0.15665 -0.02616 -0.04089 -0.07203 -0.05750 85 4XX -0.01594 -0.41442 0.33336 -0.02582 -0.52195 86 4YY -0.01093 0.28167 -0.00602 -0.08377 -0.68566 87 4ZZ 0.05576 0.05818 0.08635 -0.08379 -0.46724 88 4XY 0.10900 -0.10392 0.01125 0.02393 -0.00085 89 4XZ -0.11359 0.28875 -0.06180 0.01454 0.00304 90 4YZ -0.05100 -0.01201 -0.12232 -0.03798 0.01265 91 7 H 1S 0.01920 0.29871 -0.10651 0.04877 0.05986 92 2S -0.08797 0.28585 -0.46114 -0.12648 -0.15134 93 8 H 1S 0.01920 -0.29871 0.10651 0.04877 0.05986 94 2S -0.08797 -0.28585 0.46114 -0.12648 -0.15134 95 9 H 1S 0.02241 0.09962 -0.03843 0.01386 0.11763 96 2S 0.11142 0.10343 -0.53726 0.07956 -0.10085 97 10 H 1S -0.04594 0.00280 -0.01307 -0.01295 0.09784 98 2S -0.02317 0.06409 -0.20423 0.10614 -0.24465 99 11 H 1S -0.04594 -0.00280 0.01307 -0.01295 0.09784 100 2S -0.02317 -0.06409 0.20423 0.10614 -0.24465 101 12 H 1S 0.02241 -0.09962 0.03843 0.01386 0.11763 102 2S 0.11142 -0.10343 0.53726 0.07956 -0.10085 103 13 C 1S -0.06015 0.00000 0.00000 -0.11770 0.02159 104 2S 0.10714 0.00000 0.00000 0.94933 -0.02849 105 2PX 0.24818 0.00000 0.00000 -0.12868 0.01402 106 2PY 0.00000 -0.38688 -0.19378 0.00000 0.00000 107 2PZ -0.26188 0.00000 0.00000 0.08907 0.00633 108 3S 1.97205 0.00000 0.00000 -2.01436 -0.12001 109 3PX 0.43672 0.00000 0.00000 -0.59597 -0.09294 110 3PY 0.00000 -0.37335 -0.74226 0.00000 0.00000 111 3PZ -0.37934 0.00000 0.00000 0.59736 -0.05083 112 4XX -0.18689 0.00000 0.00000 -0.54797 0.06021 113 4YY 0.34291 0.00000 0.00000 -0.37145 0.02270 114 4ZZ -0.09332 0.00000 0.00000 -0.53342 0.06749 115 4XY 0.00000 -0.29967 -0.21545 0.00000 0.00000 116 4XZ -0.21059 0.00000 0.00000 0.05555 0.02906 117 4YZ 0.00000 0.26597 0.23515 0.00000 0.00000 118 14 C 1S 0.05339 -0.03374 0.12426 -0.04790 -0.13728 119 2S -0.12254 -0.56612 0.80251 0.48996 0.87360 120 2PX 0.37181 0.10097 0.30653 0.04872 0.03502 121 2PY 0.11722 0.10303 0.15132 0.06077 0.02592 122 2PZ -0.13336 -0.09872 -0.11419 -0.02679 -0.00581 123 3S -1.37503 2.56140 -6.68964 -0.94573 0.26829 124 3PX 0.62772 0.17111 0.60334 0.45263 -0.11491 125 3PY 0.22748 0.95188 -0.89877 0.07398 -0.04401 126 3PZ -0.48816 1.31233 -2.80449 -0.30954 -0.10499 127 4XX -0.35509 -0.24083 -0.59581 -0.26309 -0.57538 128 4YY 0.23123 0.34642 0.30794 -0.16449 -0.47273 129 4ZZ 0.18110 0.07201 0.09824 -0.19436 -0.56769 130 4XY -0.23438 -0.06722 -0.17415 0.05612 -0.05386 131 4XZ 0.42915 0.01509 0.29551 0.04330 0.03376 132 4YZ 0.10355 -0.02355 0.07575 -0.01761 -0.01999 133 15 C 1S 0.05339 0.03374 -0.12426 -0.04790 -0.13728 134 2S -0.12254 0.56612 -0.80252 0.48997 0.87360 135 2PX 0.37180 -0.10097 -0.30653 0.04872 0.03502 136 2PY -0.11722 0.10303 0.15132 -0.06077 -0.02592 137 2PZ -0.13336 0.09872 0.11419 -0.02679 -0.00581 138 3S -1.37503 -2.56140 6.68964 -0.94575 0.26829 139 3PX 0.62772 -0.17111 -0.60334 0.45264 -0.11491 140 3PY -0.22748 0.95188 -0.89878 -0.07397 0.04401 141 3PZ -0.48816 -1.31233 2.80449 -0.30955 -0.10499 142 4XX -0.35509 0.24083 0.59581 -0.26310 -0.57538 143 4YY 0.23123 -0.34642 -0.30794 -0.16449 -0.47273 144 4ZZ 0.18110 -0.07201 -0.09824 -0.19437 -0.56769 145 4XY 0.23438 -0.06722 -0.17415 -0.05612 0.05386 146 4XZ 0.42915 -0.01509 -0.29551 0.04330 0.03376 147 4YZ -0.10355 -0.02355 0.07574 0.01761 0.01999 148 16 H 1S -0.10490 0.00000 0.00000 0.22767 -0.00769 149 2S -0.07392 0.00000 0.00000 -0.08276 0.11093 150 17 H 1S -0.03931 0.03312 -0.01866 0.06446 0.06647 151 2S -0.00102 0.36733 -0.39763 -0.01949 -0.18659 152 18 H 1S -0.03931 -0.03312 0.01866 0.06446 0.06648 153 2S -0.00102 -0.36733 0.39763 -0.01949 -0.18659 154 19 H 1S -0.01624 0.00000 0.00000 0.21520 -0.02038 155 2S -0.08511 0.00000 0.00000 0.01417 -0.02209 156 20 H 1S 0.02357 0.04653 -0.06063 -0.00877 0.08951 157 2S -0.01446 0.08649 0.01709 -0.00796 -0.25148 158 21 H 1S 0.02357 -0.04653 0.06063 -0.00877 0.08951 159 2S -0.01446 -0.08649 -0.01709 -0.00796 -0.25148 160 22 O 1S -0.00887 0.00740 0.01626 -0.37497 0.03256 161 2S -0.17059 0.26050 -0.68659 -0.40418 -0.00374 162 2PX -0.05978 0.01496 -0.03293 -0.05891 0.03606 163 2PY 0.05117 -0.01010 0.02207 -0.11619 0.02110 164 2PZ 0.02329 0.02662 -0.00317 0.00150 -0.01512 165 3S 0.49298 -1.00265 2.19739 4.64683 -0.29832 166 3PX 1.30787 0.00951 1.80290 0.31532 0.02160 167 3PY -0.39393 -0.36805 0.13312 0.90367 -0.00673 168 3PZ -0.66391 -0.36452 -0.59095 0.02226 0.01902 169 4XX 0.55257 0.03897 0.68928 -1.12302 0.17684 170 4YY -0.43311 -0.20773 -0.21451 -1.14020 0.10651 171 4ZZ -0.08640 0.13445 -0.02253 -1.28749 0.12028 172 4XY 0.56840 0.22423 0.41335 -0.01928 0.04443 173 4XZ -0.23839 -0.13462 -0.21631 -0.09203 -0.05408 174 4YZ -0.34189 -0.22914 -0.22056 0.08836 -0.00384 175 23 O 1S -0.00886 -0.00740 -0.01626 -0.37497 0.03256 176 2S -0.17059 -0.26050 0.68659 -0.40418 -0.00374 177 2PX -0.05978 -0.01496 0.03293 -0.05891 0.03606 178 2PY -0.05117 -0.01010 0.02207 0.11619 -0.02110 179 2PZ 0.02329 -0.02662 0.00317 0.00150 -0.01512 180 3S 0.49298 1.00265 -2.19738 4.64686 -0.29832 181 3PX 1.30787 -0.00951 -1.80291 0.31532 0.02160 182 3PY 0.39393 -0.36805 0.13311 -0.90367 0.00672 183 3PZ -0.66391 0.36452 0.59095 0.02225 0.01902 184 4XX 0.55257 -0.03897 -0.68929 -1.12302 0.17684 185 4YY -0.43311 0.20773 0.21451 -1.14021 0.10651 186 4ZZ -0.08640 -0.13445 0.02253 -1.28749 0.12028 187 4XY -0.56840 0.22423 0.41335 0.01927 -0.04443 188 4XZ -0.23839 0.13462 0.21631 -0.09203 -0.05408 189 4YZ 0.34189 -0.22914 -0.22056 -0.08836 0.00384 181 182 183 184 185 V V V V V Eigenvalues -- 4.21425 4.26814 4.27423 4.41464 4.42814 1 1 C 1S -0.05382 0.12457 -0.28531 0.07185 0.27168 2 2S 0.73611 -0.68935 1.60630 -0.34337 -1.36288 3 2PX 0.02554 -0.03122 0.09148 -0.02406 -0.09283 4 2PY -0.08570 -0.00885 0.05703 0.00148 0.22359 5 2PZ -0.03463 0.01168 -0.04365 0.00953 0.04310 6 3S -2.13358 -0.34456 1.04357 -0.28201 -1.59576 7 3PX 1.25272 0.12246 -0.26589 0.12374 0.10495 8 3PY -0.94178 -0.09896 0.01158 -0.04406 -0.53118 9 3PZ -0.49533 -0.08026 0.09663 -0.06721 0.00897 10 4XX -0.38367 0.48639 -1.08815 0.27774 0.98569 11 4YY -0.41537 0.43377 -1.00148 0.23761 1.23200 12 4ZZ -0.27687 0.44667 -1.10858 0.23892 1.00414 13 4XY -0.01496 -0.01676 -0.01052 -0.02400 -0.00622 14 4XZ 0.06017 0.02027 0.04113 0.03273 -0.00668 15 4YZ 0.02365 -0.00296 -0.00170 -0.00906 0.01836 16 2 C 1S 0.05382 0.12457 -0.28531 0.07185 -0.27168 17 2S -0.73611 -0.68934 1.60630 -0.34339 1.36288 18 2PX -0.02554 -0.03122 0.09148 -0.02406 0.09283 19 2PY -0.08570 0.00885 -0.05703 -0.00149 0.22359 20 2PZ 0.03463 0.01168 -0.04365 0.00953 -0.04310 21 3S 2.13358 -0.34458 1.04357 -0.28202 1.59575 22 3PX -1.25272 0.12247 -0.26589 0.12374 -0.10495 23 3PY -0.94178 0.09897 -0.01158 0.04406 -0.53118 24 3PZ 0.49532 -0.08027 0.09662 -0.06720 -0.00897 25 4XX 0.38367 0.48638 -1.08815 0.27776 -0.98569 26 4YY 0.41537 0.43376 -1.00148 0.23763 -1.23199 27 4ZZ 0.27687 0.44667 -1.10858 0.23894 -1.00413 28 4XY -0.01496 0.01676 0.01052 0.02400 -0.00621 29 4XZ -0.06017 0.02027 0.04113 0.03273 0.00668 30 4YZ 0.02366 0.00296 0.00170 0.00906 0.01836 31 3 C 1S 0.07266 0.02483 0.06860 0.03106 -0.13744 32 2S 0.61898 -0.20655 -0.50428 -0.13883 0.09983 33 2PX 0.04559 -0.00058 0.06698 -0.00417 0.03249 34 2PY -0.04683 0.01233 -0.01849 0.01246 0.08546 35 2PZ 0.08144 0.02490 -0.00597 0.02761 0.00872 36 3S -3.23475 0.05484 -0.24191 -0.11958 1.14702 37 3PX 0.36078 -0.09256 -0.18560 -0.02706 0.06829 38 3PY 1.72018 -0.17665 -0.03107 -0.09899 -0.73178 39 3PZ -0.20885 0.05244 0.06583 -0.20645 -0.12130 40 4XX -0.16106 0.05184 0.33354 0.05280 -0.32676 41 4YY 0.01960 0.11423 0.29572 0.12044 -0.34122 42 4ZZ -0.00022 0.15543 0.29978 0.15205 -0.30089 43 4XY -0.01014 0.01748 -0.06682 -0.02092 -0.05778 44 4XZ 0.00941 -0.01297 -0.10084 -0.02232 -0.05615 45 4YZ -0.02543 -0.05871 -0.00221 -0.05268 0.01465 46 4 C 1S 0.02264 -0.15788 0.00861 -0.20109 -0.16244 47 2S -0.29214 0.80350 0.06689 0.84902 1.06540 48 2PX 0.05003 -0.01092 0.03354 0.03229 0.03558 49 2PY -0.00147 0.00153 -0.02251 0.02993 0.04923 50 2PZ -0.06780 0.05626 0.00296 0.07046 0.04389 51 3S 1.17193 0.59114 -0.09346 1.13789 0.34069 52 3PX -0.17640 0.03030 -0.15742 -0.16307 -0.30633 53 3PY -0.19223 -0.01498 0.02934 0.02971 0.14164 54 3PZ -0.58847 -0.05109 0.09165 -0.22831 0.23445 55 4XX 0.09193 -0.59420 0.01828 -0.73481 -0.67537 56 4YY 0.15831 -0.52406 0.01224 -0.64124 -0.73719 57 4ZZ 0.17979 -0.61989 -0.04073 -0.72667 -0.64271 58 4XY -0.01631 0.01228 0.00320 -0.00939 0.00936 59 4XZ -0.06308 0.00779 0.04242 0.02077 -0.01944 60 4YZ 0.01358 0.01606 0.01888 0.00286 -0.04486 61 5 C 1S -0.02264 -0.15788 0.00861 -0.20109 0.16243 62 2S 0.29215 0.80350 0.06689 0.84906 -1.06538 63 2PX -0.05003 -0.01092 0.03354 0.03229 -0.03558 64 2PY -0.00148 -0.00153 0.02251 -0.02994 0.04923 65 2PZ 0.06780 0.05626 0.00296 0.07046 -0.04389 66 3S -1.17193 0.59115 -0.09346 1.13791 -0.34066 67 3PX 0.17640 0.03030 -0.15742 -0.16306 0.30633 68 3PY -0.19223 0.01498 -0.02934 -0.02971 0.14164 69 3PZ 0.58847 -0.05109 0.09165 -0.22830 -0.23445 70 4XX -0.09193 -0.59419 0.01828 -0.73483 0.67535 71 4YY -0.15832 -0.52406 0.01224 -0.64127 0.73718 72 4ZZ -0.17980 -0.61989 -0.04073 -0.72670 0.64270 73 4XY -0.01631 -0.01228 -0.00320 0.00939 0.00936 74 4XZ 0.06308 0.00779 0.04242 0.02077 0.01944 75 4YZ 0.01358 -0.01606 -0.01888 -0.00286 -0.04486 76 6 C 1S -0.07266 0.02483 0.06860 0.03105 0.13744 77 2S -0.61898 -0.20654 -0.50428 -0.13883 -0.09983 78 2PX -0.04559 -0.00058 0.06698 -0.00417 -0.03249 79 2PY -0.04683 -0.01233 0.01849 -0.01247 0.08546 80 2PZ -0.08144 0.02490 -0.00597 0.02761 -0.00872 81 3S 3.23475 0.05481 -0.24191 -0.11954 -1.14702 82 3PX -0.36078 -0.09255 -0.18560 -0.02706 -0.06829 83 3PY 1.72018 0.17663 0.03106 0.09901 -0.73178 84 3PZ 0.20886 0.05244 0.06584 -0.20645 0.12130 85 4XX 0.16106 0.05184 0.33354 0.05279 0.32676 86 4YY -0.01960 0.11423 0.29572 0.12043 0.34122 87 4ZZ 0.00022 0.15543 0.29978 0.15205 0.30090 88 4XY -0.01014 -0.01748 0.06682 0.02092 -0.05778 89 4XZ -0.00941 -0.01297 -0.10084 -0.02232 0.05615 90 4YZ -0.02543 0.05871 0.00221 0.05268 0.01465 91 7 H 1S -0.02533 -0.07451 0.12735 -0.03864 -0.10712 92 2S -0.48137 0.02809 -0.14984 -0.00390 0.14274 93 8 H 1S 0.02533 -0.07451 0.12735 -0.03864 0.10712 94 2S 0.48137 0.02809 -0.14984 -0.00389 -0.14274 95 9 H 1S -0.03484 -0.00568 -0.02535 0.00065 0.06424 96 2S -0.37157 0.09780 0.08106 0.09558 0.14554 97 10 H 1S -0.00113 0.03558 0.01470 0.04591 0.11403 98 2S 0.10087 -0.13647 0.05325 -0.07982 -0.13542 99 11 H 1S 0.00113 0.03558 0.01470 0.04591 -0.11403 100 2S -0.10087 -0.13647 0.05325 -0.07983 0.13542 101 12 H 1S 0.03484 -0.00568 -0.02535 0.00065 -0.06424 102 2S 0.37157 0.09780 0.08106 0.09559 -0.14554 103 13 C 1S 0.00000 -0.39132 -0.08442 0.25639 0.00000 104 2S 0.00001 2.20910 0.34441 -1.45789 -0.00002 105 2PX 0.00000 -0.13877 -0.02025 0.04916 0.00000 106 2PY 0.07705 0.00000 0.00000 0.00000 0.02643 107 2PZ 0.00000 0.12273 0.00586 -0.01251 0.00000 108 3S 0.00000 1.48592 0.84783 -2.21051 -0.00003 109 3PX 0.00000 -0.04728 0.22586 -0.26883 -0.00001 110 3PY 0.34168 0.00000 0.00000 0.00000 0.23354 111 3PZ 0.00000 0.12177 -0.08446 0.07130 0.00000 112 4XX -0.00001 -1.49289 -0.26600 1.03398 0.00001 113 4YY -0.00001 -1.66404 -0.36505 1.15997 0.00002 114 4ZZ -0.00001 -1.53042 -0.29966 0.95950 0.00001 115 4XY -0.02637 0.00000 0.00000 0.00000 0.00043 116 4XZ 0.00000 0.05708 -0.02493 -0.03681 0.00000 117 4YZ 0.12658 0.00000 0.00000 0.00000 0.03983 118 14 C 1S -0.06145 0.10222 0.19737 0.19163 0.05268 119 2S 1.29885 -0.38644 -0.93789 -0.94340 -0.35653 120 2PX 0.11612 -0.00966 -0.01817 -0.00414 0.03585 121 2PY -0.04041 0.04671 -0.00109 0.02987 0.01503 122 2PZ -0.05583 0.04415 0.03772 0.06815 0.01062 123 3S -4.40199 -0.55450 -0.59924 -1.20032 -0.40182 124 3PX 1.07127 0.18197 -0.33270 0.17682 0.88178 125 3PY -0.74774 -0.14271 -0.08720 0.04770 0.09575 126 3PZ -1.85667 -0.33141 0.01424 -0.32448 -0.24016 127 4XX -0.63936 0.35454 0.74111 0.79019 0.21829 128 4YY -0.53409 0.30989 0.63433 0.65590 0.22019 129 4ZZ -0.47124 0.35780 0.75443 0.72565 0.22762 130 4XY 0.03426 0.02852 0.02990 0.04235 0.07309 131 4XZ 0.06649 0.03188 -0.05195 -0.02819 -0.00759 132 4YZ -0.02734 0.00829 0.00310 0.01569 0.02531 133 15 C 1S 0.06145 0.10222 0.19737 0.19163 -0.05268 134 2S -1.29885 -0.38643 -0.93789 -0.94341 0.35651 135 2PX -0.11612 -0.00966 -0.01817 -0.00413 -0.03585 136 2PY -0.04041 -0.04671 0.00109 -0.02987 0.01503 137 2PZ 0.05583 0.04415 0.03772 0.06815 -0.01062 138 3S 4.40198 -0.55453 -0.59925 -1.20032 0.40179 139 3PX -1.07126 0.18197 -0.33270 0.17684 -0.88177 140 3PY -0.74775 0.14272 0.08720 -0.04770 0.09574 141 3PZ 1.85666 -0.33143 0.01423 -0.32448 0.24015 142 4XX 0.63936 0.35453 0.74111 0.79020 -0.21828 143 4YY 0.53409 0.30989 0.63433 0.65591 -0.22017 144 4ZZ 0.47124 0.35779 0.75443 0.72566 -0.22760 145 4XY 0.03426 -0.02852 -0.02990 -0.04235 0.07309 146 4XZ -0.06649 0.03188 -0.05195 -0.02819 0.00759 147 4YZ -0.02734 -0.00829 -0.00310 -0.01569 0.02531 148 16 H 1S 0.00000 0.11920 -0.02345 0.04695 0.00000 149 2S 0.00000 -0.44024 -0.11767 0.40210 0.00001 150 17 H 1S 0.12468 -0.07420 -0.06436 -0.06641 -0.05035 151 2S -0.41172 -0.02439 0.16507 0.10487 0.05347 152 18 H 1S -0.12468 -0.07420 -0.06436 -0.06641 0.05035 153 2S 0.41171 -0.02440 0.16507 0.10487 -0.05347 154 19 H 1S 0.00000 0.11244 -0.00333 -0.01289 0.00000 155 2S 0.00000 -0.38410 -0.06266 0.28876 0.00000 156 20 H 1S -0.14390 0.05552 -0.00182 0.03700 0.00852 157 2S 0.06587 -0.11370 -0.11366 -0.29836 -0.28673 158 21 H 1S 0.14390 0.05552 -0.00182 0.03700 -0.00852 159 2S -0.06587 -0.11370 -0.11366 -0.29837 0.28673 160 22 O 1S -0.39134 -0.01053 0.06817 -0.17809 -0.16018 161 2S -0.70162 -0.14182 0.10740 -0.20855 -0.26572 162 2PX -0.09060 -0.04970 -0.02024 -0.04366 -0.06332 163 2PY -0.16506 0.03282 0.02011 -0.10283 -0.07273 164 2PZ -0.01029 0.03315 0.00725 -0.01113 0.00945 165 3S 5.58518 0.35131 -0.96119 2.51258 2.21160 166 3PX 1.19921 0.04709 -0.15926 0.18871 0.32373 167 3PY 0.82841 0.27226 -0.14782 0.32734 0.28284 168 3PZ -0.24492 0.05461 0.07773 0.04953 -0.08889 169 4XX -1.03167 -0.04275 0.11006 -0.65711 -0.51160 170 4YY -1.24555 0.19600 0.27918 -0.65227 -0.51696 171 4ZZ -1.39484 -0.06592 0.21378 -0.62563 -0.55821 172 4XY 0.17185 -0.13001 -0.07753 0.04889 0.01627 173 4XZ -0.20122 -0.04116 0.06576 0.10147 -0.03024 174 4YZ -0.02997 0.14372 0.03446 -0.03829 0.00990 175 23 O 1S 0.39134 -0.01054 0.06817 -0.17809 0.16018 176 2S 0.70162 -0.14182 0.10740 -0.20855 0.26571 177 2PX 0.09060 -0.04970 -0.02024 -0.04367 0.06332 178 2PY -0.16506 -0.03282 -0.02011 0.10283 -0.07273 179 2PZ 0.01029 0.03315 0.00725 -0.01113 -0.00945 180 3S -5.58515 0.35135 -0.96120 2.51262 -2.21152 181 3PX -1.19921 0.04710 -0.15926 0.18871 -0.32372 182 3PY 0.82840 -0.27226 0.14782 -0.32735 0.28283 183 3PZ 0.24492 0.05461 0.07773 0.04953 0.08889 184 4XX 1.03167 -0.04276 0.11006 -0.65712 0.51158 185 4YY 1.24554 0.19600 0.27919 -0.65228 0.51694 186 4ZZ 1.39483 -0.06593 0.21379 -0.62564 0.55819 187 4XY 0.17185 0.13001 0.07753 -0.04889 0.01626 188 4XZ 0.20122 -0.04116 0.06576 0.10147 0.03024 189 4YZ -0.02997 -0.14372 -0.03446 0.03829 0.00990 186 187 188 189 V V V V Eigenvalues -- 4.56025 4.56470 4.71288 5.03158 1 1 C 1S 0.01649 0.24810 -0.02470 -0.04515 2 2S -0.17237 -0.92125 0.18053 0.09951 3 2PX -0.03172 -0.09982 -0.00782 -0.04059 4 2PY -0.02290 0.16043 -0.01078 0.00888 5 2PZ 0.01379 0.04689 -0.01776 0.04524 6 3S -0.40056 -3.62871 0.73836 3.82156 7 3PX 0.11539 1.13836 -0.31277 -1.68249 8 3PY 0.04976 -1.25866 -0.04014 1.09223 9 3PZ -0.06774 -0.58309 0.14090 0.83645 10 4XX 0.16000 0.84121 -0.10300 -0.18086 11 4YY 0.07144 1.05609 -0.16232 -0.12597 12 4ZZ 0.10077 0.82283 -0.12684 -0.12409 13 4XY 0.08636 0.05305 -0.07141 -0.06439 14 4XZ -0.02979 0.00099 0.06702 -0.00034 15 4YZ -0.04851 -0.04038 0.00450 0.04404 16 2 C 1S 0.01648 -0.24810 0.02470 0.04515 17 2S -0.17232 0.92126 -0.18053 -0.09951 18 2PX -0.03172 0.09982 0.00782 0.04059 19 2PY 0.02291 0.16043 -0.01078 0.00888 20 2PZ 0.01379 -0.04689 0.01776 -0.04524 21 3S -0.40040 3.62873 -0.73836 -3.82156 22 3PX 0.11534 -1.13836 0.31277 1.68249 23 3PY -0.04982 -1.25866 -0.04014 1.09224 24 3PZ -0.06771 0.58309 -0.14090 -0.83645 25 4XX 0.15996 -0.84121 0.10300 0.18086 26 4YY 0.07139 -1.05610 0.16232 0.12597 27 4ZZ 0.10073 -0.82284 0.12684 0.12409 28 4XY -0.08636 0.05305 -0.07141 -0.06439 29 4XZ -0.02979 -0.00099 -0.06702 0.00034 30 4YZ 0.04851 -0.04039 0.00450 0.04404 31 3 C 1S -0.31977 0.07131 -0.18356 -0.45664 32 2S 1.60576 -0.08344 0.63317 0.49563 33 2PX 0.02309 -0.03610 0.04934 -0.02744 34 2PY 0.07916 -0.05665 0.10118 0.25417 35 2PZ -0.00501 0.03000 0.04706 -0.09246 36 3S 2.50443 -1.13671 1.44834 8.04233 37 3PX -0.20455 0.00961 0.35662 -0.59822 38 3PY -0.24916 0.71093 -0.50345 -3.16767 39 3PZ 0.10321 0.10793 0.10221 0.15933 40 4XX -1.24627 0.25358 -0.62241 -1.23364 41 4YY -1.20333 0.21354 -0.60743 -1.27217 42 4ZZ -1.25754 0.10139 -0.66878 -1.29034 43 4XY -0.00069 -0.06012 0.01910 0.00574 44 4XZ -0.02808 -0.07725 0.08325 -0.03184 45 4YZ -0.01231 0.04899 0.05788 -0.01144 46 4 C 1S 0.09498 0.27778 0.21462 0.00914 47 2S -0.49067 -1.22193 -0.70761 -0.02199 48 2PX 0.00557 0.02948 -0.02182 0.00144 49 2PY 0.00490 -0.04518 -0.01100 0.00966 50 2PZ -0.01528 -0.09535 -0.04825 0.17355 51 3S -1.01084 -2.08924 -2.88438 -2.56424 52 3PX -0.02439 -0.32847 0.29406 -0.19959 53 3PY -0.12150 0.35810 0.56409 0.10632 54 3PZ 0.21804 0.10462 0.47725 0.86978 55 4XX 0.35640 0.96817 0.64923 -0.00637 56 4YY 0.31154 1.12232 0.80565 0.01159 57 4ZZ 0.45968 0.96827 0.74393 0.05023 58 4XY 0.01742 0.01791 -0.02389 0.03528 59 4XZ 0.00220 0.01904 -0.03825 0.02018 60 4YZ -0.07638 -0.02882 -0.09405 -0.05893 61 5 C 1S 0.09497 -0.27778 -0.21462 -0.00914 62 2S -0.49061 1.22195 0.70761 0.02199 63 2PX 0.00557 -0.02948 0.02182 -0.00144 64 2PY -0.00490 -0.04518 -0.01100 0.00966 65 2PZ -0.01527 0.09535 0.04825 -0.17355 66 3S -1.01074 2.08927 2.88438 2.56423 67 3PX -0.02437 0.32847 -0.29406 0.19959 68 3PY 0.12151 0.35810 0.56409 0.10632 69 3PZ 0.21804 -0.10462 -0.47725 -0.86977 70 4XX 0.35636 -0.96818 -0.64923 0.00637 71 4YY 0.31149 -1.12233 -0.80565 -0.01159 72 4ZZ 0.45964 -0.96828 -0.74393 -0.05023 73 4XY -0.01742 0.01791 -0.02389 0.03528 74 4XZ 0.00220 -0.01904 0.03825 -0.02018 75 4YZ 0.07638 -0.02883 -0.09405 -0.05893 76 6 C 1S -0.31978 -0.07130 0.18356 0.45664 77 2S 1.60577 0.08336 -0.63317 -0.49563 78 2PX 0.02309 0.03610 -0.04934 0.02744 79 2PY -0.07917 -0.05664 0.10118 0.25416 80 2PZ -0.00501 -0.03000 -0.04706 0.09246 81 3S 2.50448 1.13659 -1.44834 -8.04232 82 3PX -0.20455 -0.00960 -0.35661 0.59822 83 3PY 0.24919 0.71092 -0.50345 -3.16767 84 3PZ 0.10320 -0.10793 -0.10221 -0.15935 85 4XX -1.24628 -0.25352 0.62241 1.23364 86 4YY -1.20334 -0.21349 0.60743 1.27217 87 4ZZ -1.25754 -0.10134 0.66879 1.29034 88 4XY 0.00068 -0.06012 0.01910 0.00574 89 4XZ -0.02808 0.07725 -0.08325 0.03184 90 4YZ 0.01231 0.04899 0.05788 -0.01144 91 7 H 1S 0.03143 -0.12739 -0.00198 0.05438 92 2S 0.00482 -0.23809 0.00968 0.45093 93 8 H 1S 0.03144 0.12738 0.00197 -0.05438 94 2S 0.00483 0.23809 -0.00969 -0.45093 95 9 H 1S 0.03248 -0.05678 0.05088 0.06655 96 2S -0.31006 -0.13678 -0.02457 0.30495 97 10 H 1S -0.00208 0.03799 0.04805 0.09850 98 2S 0.14629 0.35078 0.05838 0.16614 99 11 H 1S -0.00208 -0.03799 -0.04805 -0.09850 100 2S 0.14627 -0.35078 -0.05838 -0.16614 101 12 H 1S 0.03248 0.05678 -0.05088 -0.06655 102 2S -0.31005 0.13680 0.02457 -0.30495 103 13 C 1S -0.05130 0.00000 0.00000 0.00000 104 2S 0.02077 0.00000 0.00000 0.00000 105 2PX -0.04225 0.00000 0.00000 0.00000 106 2PY 0.00000 -0.02780 0.03183 -0.08536 107 2PZ -0.01116 0.00000 0.00000 0.00000 108 3S 0.68110 0.00000 0.00001 0.00000 109 3PX 0.36967 -0.00001 0.00000 0.00000 110 3PY 0.00000 -0.12922 0.14706 -0.02525 111 3PZ 0.04805 0.00000 0.00000 0.00000 112 4XX -0.10530 0.00000 0.00000 0.00000 113 4YY -0.16142 0.00000 0.00000 0.00000 114 4ZZ -0.14250 0.00000 0.00000 0.00000 115 4XY 0.00000 -0.01909 -0.00263 -0.01366 116 4XZ -0.03924 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00388 0.03376 -0.04037 118 14 C 1S 0.16921 -0.11961 0.31658 -0.26629 119 2S -0.76534 0.62208 -0.94196 0.20090 120 2PX -0.01082 -0.02957 0.05281 0.02736 121 2PY 0.01272 -0.01237 0.02730 0.01515 122 2PZ 0.05777 -0.00063 0.12424 -0.03313 123 3S -1.31472 0.42169 -3.76587 7.52737 124 3PX -0.14786 0.27266 0.36155 0.23606 125 3PY 0.03594 0.09904 -0.84242 1.36663 126 3PZ -0.25801 -0.58479 -0.97612 2.23130 127 4XX 0.70689 -0.46798 1.01366 -0.65918 128 4YY 0.53996 -0.50374 1.11269 -0.74115 129 4ZZ 0.67040 -0.46488 1.01720 -0.69365 130 4XY -0.05722 0.00451 0.03937 0.05683 131 4XZ 0.05404 0.02155 -0.04369 -0.07891 132 4YZ -0.04041 -0.01295 -0.02648 0.08459 133 15 C 1S 0.16922 0.11960 -0.31658 0.26629 134 2S -0.76537 -0.62203 0.94196 -0.20090 135 2PX -0.01082 0.02957 -0.05281 -0.02736 136 2PY -0.01272 -0.01237 0.02730 0.01515 137 2PZ 0.05777 0.00063 -0.12424 0.03313 138 3S -1.31474 -0.42161 3.76588 -7.52737 139 3PX -0.14787 -0.27266 -0.36155 -0.23606 140 3PY -0.03593 0.09904 -0.84242 1.36664 141 3PZ -0.25798 0.58481 0.97612 -2.23130 142 4XX 0.70691 0.46793 -1.01366 0.65918 143 4YY 0.53998 0.50371 -1.11269 0.74115 144 4ZZ 0.67042 0.46484 -1.01720 0.69365 145 4XY 0.05722 0.00451 0.03937 0.05682 146 4XZ 0.05404 -0.02155 0.04369 0.07891 147 4YZ 0.04041 -0.01295 -0.02648 0.08459 148 16 H 1S -0.05151 0.00000 0.00000 0.00000 149 2S -0.16612 0.00000 0.00000 0.00000 150 17 H 1S -0.04206 -0.05068 -0.02661 -0.08725 151 2S 0.14996 -0.29961 0.03105 0.15644 152 18 H 1S -0.04206 0.05068 0.02661 0.08725 153 2S 0.14997 0.29960 -0.03105 -0.15644 154 19 H 1S 0.01197 0.00000 0.00000 0.00000 155 2S 0.06785 0.00000 0.00000 0.00000 156 20 H 1S 0.01489 -0.03360 0.08520 0.11622 157 2S 0.09098 0.14086 0.33171 -0.02694 158 21 H 1S 0.01489 0.03360 -0.08520 -0.11622 159 2S 0.09097 -0.14086 -0.33171 0.02694 160 22 O 1S 0.01033 0.01716 -0.11200 0.11645 161 2S 0.03554 -0.01814 -0.22046 0.33691 162 2PX -0.00860 0.01797 -0.05744 0.02493 163 2PY -0.00459 0.02660 -0.04323 0.03852 164 2PZ 0.01916 0.00623 0.01036 0.00944 165 3S -0.11493 -0.02556 2.02321 -2.62410 166 3PX 0.00013 0.15393 0.38037 -0.75526 167 3PY -0.04642 -0.05292 0.23252 -0.37417 168 3PZ -0.06111 -0.06852 -0.00644 0.04786 169 4XX -0.03604 0.13110 -0.40184 0.30684 170 4YY 0.07986 0.05751 -0.37308 0.35716 171 4ZZ 0.01124 0.05021 -0.38256 0.40065 172 4XY -0.03569 0.03815 -0.03550 -0.03446 173 4XZ 0.02523 -0.02967 0.08410 -0.01436 174 4YZ 0.03040 -0.02754 0.02342 -0.03674 175 23 O 1S 0.01033 -0.01716 0.11200 -0.11645 176 2S 0.03554 0.01815 0.22046 -0.33691 177 2PX -0.00860 -0.01797 0.05744 -0.02493 178 2PY 0.00459 0.02660 -0.04323 0.03852 179 2PZ 0.01916 -0.00623 -0.01036 -0.00944 180 3S -0.11494 0.02553 -2.02323 2.62409 181 3PX 0.00013 -0.15394 -0.38037 0.75526 182 3PY 0.04642 -0.05292 0.23253 -0.37416 183 3PZ -0.06111 0.06853 0.00644 -0.04786 184 4XX -0.03605 -0.13109 0.40184 -0.30684 185 4YY 0.07986 -0.05751 0.37308 -0.35716 186 4ZZ 0.01124 -0.05020 0.38257 -0.40065 187 4XY 0.03569 0.03815 -0.03550 -0.03446 188 4XZ 0.02523 0.02967 -0.08410 0.01436 189 4YZ -0.03040 -0.02754 0.02342 -0.03674 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05399 2 2S -0.06274 0.32469 3 2PX -0.00265 -0.00114 0.38944 4 2PY -0.00303 0.00582 -0.00525 0.42584 5 2PZ 0.00125 0.00233 -0.02650 0.00357 0.35077 6 3S -0.17163 0.26591 0.00437 -0.02336 -0.00598 7 3PX 0.00291 0.00558 0.15543 0.00881 0.04148 8 3PY 0.00439 -0.02373 0.01484 0.13742 -0.00299 9 3PZ -0.00086 -0.00243 0.04233 -0.00241 0.21441 10 4XX -0.01736 -0.00270 -0.00047 -0.01452 -0.00068 11 4YY -0.01751 -0.00161 0.00372 0.01152 -0.00164 12 4ZZ -0.01249 -0.01264 0.00009 -0.00392 0.00081 13 4XY 0.00233 -0.00445 -0.01118 0.00342 0.01229 14 4XZ 0.00372 -0.00758 -0.00067 0.00848 -0.00070 15 4YZ -0.00113 0.00230 0.01236 -0.00178 0.00674 16 2 C 1S 0.01976 -0.03903 -0.00111 -0.08548 0.00031 17 2S -0.03903 0.06662 0.00769 0.17157 -0.00100 18 2PX -0.00111 0.00769 0.08686 0.00906 0.11619 19 2PY 0.08548 -0.17157 -0.00906 -0.31371 0.00438 20 2PZ 0.00031 -0.00101 0.11619 -0.00438 0.25798 21 3S 0.00060 0.02732 -0.01910 0.12846 -0.00372 22 3PX -0.00324 0.00158 0.06799 0.01779 0.08457 23 3PY 0.01202 -0.04231 -0.00061 -0.08913 0.00058 24 3PZ 0.00111 0.00201 0.07805 -0.00849 0.18115 25 4XX 0.00337 -0.00755 0.00072 -0.01116 0.00038 26 4YY -0.00601 0.01075 -0.00072 0.00494 0.00058 27 4ZZ 0.00258 -0.00559 0.00049 -0.00813 -0.00123 28 4XY 0.00026 0.00001 -0.01445 0.00082 -0.00011 29 4XZ -0.00067 0.00160 0.00060 0.00262 0.00022 30 4YZ -0.00016 -0.00003 -0.00013 -0.00038 -0.01450 31 3 C 1S -0.00328 0.00743 -0.00506 0.01005 0.00230 32 2S 0.00884 -0.01853 0.01247 -0.03047 -0.00783 33 2PX 0.00935 -0.02750 0.00597 -0.03377 -0.02079 34 2PY -0.01233 0.02714 -0.00747 0.03467 0.00319 35 2PZ -0.00516 0.01529 -0.02609 0.01585 -0.02923 36 3S 0.00350 -0.01298 0.04542 -0.02083 -0.00427 37 3PX 0.00733 -0.01677 0.01627 -0.03582 -0.01674 38 3PY -0.00281 0.00901 -0.00698 -0.00126 -0.00746 39 3PZ -0.00442 0.00999 -0.02698 0.01668 -0.01881 40 4XX 0.00054 -0.00120 0.00489 -0.00160 0.00796 41 4YY -0.00154 0.00363 -0.00165 0.00698 0.00070 42 4ZZ 0.00049 -0.00093 -0.00339 -0.00184 -0.00862 43 4XY 0.00122 -0.00231 0.00068 -0.00623 -0.00155 44 4XZ -0.00022 0.00068 0.00318 0.00013 0.00637 45 4YZ -0.00063 0.00110 -0.00124 0.00312 -0.00100 46 4 C 1S -0.00191 0.00373 0.00217 0.00181 0.01473 47 2S 0.00368 -0.00597 -0.00783 -0.00423 -0.03305 48 2PX 0.00113 -0.00319 -0.00813 -0.00456 -0.02086 49 2PY -0.00362 0.00781 -0.01988 -0.00818 -0.00039 50 2PZ -0.00519 0.00798 0.01744 0.01305 0.05454 51 3S 0.00680 -0.01570 -0.01129 -0.01141 -0.07429 52 3PX -0.00107 -0.00031 0.00198 0.00527 -0.00605 53 3PY -0.00238 0.00678 -0.02263 -0.00458 -0.01043 54 3PZ -0.00344 0.00584 0.00897 0.01291 0.03047 55 4XX -0.00032 0.00050 0.00081 0.00002 0.00314 56 4YY -0.00019 0.00029 -0.00059 0.00139 -0.00208 57 4ZZ 0.00044 -0.00070 -0.00032 -0.00223 -0.00034 58 4XY 0.00002 0.00021 -0.00096 -0.00104 -0.00102 59 4XZ -0.00005 0.00021 -0.00115 0.00043 -0.00305 60 4YZ 0.00021 -0.00089 0.00135 -0.00028 0.00108 61 5 C 1S -0.00286 0.00491 -0.00393 -0.00194 0.01042 62 2S 0.00451 -0.01372 0.01095 0.00488 -0.02665 63 2PX 0.00719 -0.01974 0.01275 0.00917 -0.01297 64 2PY -0.00107 0.00357 -0.00155 0.00198 0.00268 65 2PZ -0.00928 0.02517 -0.03432 -0.00677 0.01258 66 3S 0.01127 -0.01691 0.00806 -0.00016 -0.06511 67 3PX 0.00672 -0.00960 0.00502 0.01306 0.00291 68 3PY -0.00114 0.00666 -0.00258 0.00008 0.02279 69 3PZ -0.00895 0.01631 -0.03120 0.00305 0.01016 70 4XX -0.00105 0.00171 -0.00107 -0.00097 0.00208 71 4YY 0.00023 -0.00101 0.00128 0.00139 -0.00356 72 4ZZ -0.00040 0.00032 -0.00214 -0.00212 0.00211 73 4XY -0.00024 0.00067 -0.00010 0.00030 0.00027 74 4XZ 0.00167 -0.00389 0.00558 0.00301 -0.00750 75 4YZ 0.00024 -0.00091 0.00289 0.00141 0.00075 76 6 C 1S 0.01212 -0.02357 0.05007 0.02635 -0.02636 77 2S -0.02017 0.03693 -0.09927 -0.05852 0.05313 78 2PX -0.05712 0.11886 -0.19571 -0.12580 0.12690 79 2PY -0.02779 0.05338 -0.09790 -0.05292 0.05242 80 2PZ 0.02909 -0.06316 0.12593 0.06420 -0.01457 81 3S -0.00686 0.02053 -0.11487 -0.03210 0.06014 82 3PX -0.01229 0.03083 -0.07733 -0.06441 0.05438 83 3PY -0.01154 0.02424 -0.04436 -0.00918 0.02359 84 3PZ 0.00604 -0.01640 0.04533 0.03225 -0.01018 85 4XX -0.00364 0.00663 0.00335 -0.00613 0.00717 86 4YY 0.00124 -0.00251 0.00170 0.00921 -0.00090 87 4ZZ 0.00076 -0.00225 0.00092 -0.00034 -0.00929 88 4XY -0.00380 0.00733 -0.00732 0.00316 0.00627 89 4XZ 0.00414 -0.00795 0.00843 0.00588 0.00267 90 4YZ 0.00212 -0.00413 0.00656 -0.00137 0.00085 91 7 H 1S -0.06201 0.11617 0.19305 -0.14939 -0.09760 92 2S -0.01602 0.03020 0.17509 -0.12963 -0.08754 93 8 H 1S 0.01310 -0.02679 -0.01741 -0.04208 0.00916 94 2S 0.01608 -0.02717 -0.04659 -0.07989 0.02217 95 9 H 1S -0.00794 0.01691 -0.00173 0.02937 0.00056 96 2S -0.01071 0.02255 -0.01005 0.05365 0.00615 97 10 H 1S -0.00052 0.00081 -0.00547 -0.00258 -0.00344 98 2S -0.00083 0.00162 0.00293 -0.00739 0.01825 99 11 H 1S 0.00362 -0.00996 0.00477 0.00458 -0.02003 100 2S 0.00393 -0.00964 0.01946 -0.00110 -0.00761 101 12 H 1S 0.00890 -0.01774 0.01758 0.03276 -0.01021 102 2S 0.00911 -0.01737 0.02910 0.05999 -0.01691 103 13 C 1S -0.00033 0.00022 -0.00126 -0.00138 -0.00008 104 2S 0.00094 -0.00182 0.00456 0.00075 0.00211 105 2PX 0.00176 -0.00336 0.00674 0.00272 0.00193 106 2PY -0.00325 0.00535 -0.00856 -0.00409 0.00690 107 2PZ 0.00007 0.00034 -0.00476 -0.00064 -0.00845 108 3S 0.00114 -0.00173 0.00628 0.01146 -0.00355 109 3PX -0.00079 0.00128 -0.00097 0.00585 0.00095 110 3PY -0.00157 0.00365 -0.00612 -0.00227 0.00325 111 3PZ -0.00090 0.00153 -0.00808 -0.00168 -0.00585 112 4XX -0.00051 0.00111 -0.00221 -0.00111 -0.00006 113 4YY 0.00036 -0.00095 0.00173 0.00033 0.00072 114 4ZZ 0.00017 -0.00024 0.00072 0.00013 -0.00054 115 4XY 0.00013 -0.00066 0.00062 0.00043 -0.00103 116 4XZ 0.00008 -0.00028 0.00060 -0.00024 0.00059 117 4YZ 0.00028 -0.00035 0.00029 0.00044 -0.00131 118 14 C 1S -0.00392 0.00657 -0.01416 -0.00338 -0.00130 119 2S 0.00751 -0.01603 0.03444 0.00884 0.00306 120 2PX 0.00801 -0.02326 0.02212 0.00400 -0.01172 121 2PY -0.00324 0.00752 -0.01292 -0.00278 0.00085 122 2PZ 0.00350 -0.00502 0.01515 0.00365 -0.01805 123 3S 0.01321 -0.02472 0.07870 0.00590 0.03275 124 3PX 0.00762 -0.00709 -0.00379 -0.00154 -0.01714 125 3PY -0.00249 0.00772 -0.02095 -0.00353 -0.01167 126 3PZ 0.00184 -0.00857 0.02976 -0.01153 -0.00693 127 4XX -0.00216 0.00451 -0.01137 -0.00445 -0.00005 128 4YY 0.00031 -0.00124 0.00408 0.00166 0.00115 129 4ZZ 0.00044 -0.00170 0.00468 0.00074 0.00096 130 4XY -0.00042 0.00100 -0.00144 -0.00105 0.00159 131 4XZ 0.00116 -0.00240 0.00351 0.00099 0.00030 132 4YZ 0.00004 0.00011 -0.00002 -0.00096 0.00226 133 15 C 1S -0.00168 0.00294 -0.01060 0.00237 -0.01214 134 2S 0.00267 -0.00443 0.02342 -0.00466 0.03135 135 2PX 0.00576 -0.01036 0.03008 -0.01242 0.03326 136 2PY -0.00357 0.00848 -0.00863 -0.00673 0.02061 137 2PZ 0.00137 -0.00048 0.01261 -0.00453 0.02026 138 3S 0.00681 -0.01183 0.04297 -0.01455 0.05529 139 3PX 0.00139 -0.00554 0.00597 -0.00608 -0.00386 140 3PY -0.00273 0.00758 0.00098 -0.00159 0.02972 141 3PZ 0.00395 -0.00339 0.00373 -0.01617 0.01275 142 4XX 0.00021 -0.00060 -0.00208 -0.00186 -0.00286 143 4YY -0.00014 0.00045 0.00134 0.00159 0.00180 144 4ZZ -0.00015 0.00029 -0.00020 -0.00044 0.00042 145 4XY -0.00003 0.00053 0.00069 0.00003 0.00188 146 4XZ 0.00044 -0.00051 0.00218 -0.00080 0.00282 147 4YZ -0.00028 0.00055 -0.00079 0.00062 -0.00014 148 16 H 1S 0.00087 -0.00077 0.00177 0.00108 -0.00305 149 2S 0.00145 -0.00189 0.00650 -0.00010 0.00021 150 17 H 1S 0.00207 -0.00666 0.01541 0.00153 0.01474 151 2S 0.00134 -0.00538 0.01009 -0.00861 -0.00284 152 18 H 1S -0.00016 0.00008 -0.00104 -0.00174 0.00278 153 2S 0.00076 -0.00151 -0.01465 -0.00842 -0.02331 154 19 H 1S -0.00206 0.00422 -0.00882 -0.00332 -0.00039 155 2S -0.00382 0.00746 -0.01733 -0.00404 -0.00176 156 20 H 1S -0.00036 0.00001 0.00871 0.00134 0.02058 157 2S 0.00013 -0.00263 0.02493 0.00357 0.03952 158 21 H 1S -0.00778 0.01910 -0.02451 -0.01325 0.01591 159 2S -0.01010 0.02766 -0.03611 -0.01877 0.05428 160 22 O 1S 0.00129 -0.00334 0.00786 0.00278 0.00033 161 2S -0.00361 0.00747 -0.01419 -0.00733 0.00296 162 2PX -0.01063 0.02737 -0.04395 -0.01896 0.01282 163 2PY 0.00087 0.00524 -0.00446 0.00059 -0.00381 164 2PZ -0.00100 -0.00131 0.00184 -0.00261 0.01765 165 3S -0.00373 0.01798 -0.06143 -0.01305 -0.01755 166 3PX -0.00721 0.02158 -0.04380 -0.01194 0.00243 167 3PY 0.00041 0.00458 -0.00855 -0.00103 -0.00459 168 3PZ -0.00208 0.00062 0.00324 -0.00274 0.01952 169 4XX 0.00008 -0.00081 0.00286 0.00050 0.00080 170 4YY -0.00033 -0.00013 0.00122 -0.00003 0.00109 171 4ZZ -0.00026 -0.00067 0.00185 -0.00051 0.00169 172 4XY -0.00039 0.00135 -0.00209 -0.00059 0.00030 173 4XZ -0.00007 -0.00009 0.00035 0.00002 0.00010 174 4YZ -0.00005 -0.00010 0.00023 -0.00034 0.00089 175 23 O 1S -0.00024 0.00111 0.00127 0.00023 0.00414 176 2S 0.00092 -0.00320 -0.00127 -0.00143 -0.00615 177 2PX -0.00242 0.00346 -0.02314 -0.00061 -0.02631 178 2PY 0.00232 -0.00158 0.00439 -0.00068 -0.00110 179 2PZ -0.00027 -0.00156 -0.00191 0.00059 -0.00260 180 3S 0.00042 -0.00555 -0.01055 0.00049 -0.03723 181 3PX -0.00239 0.00260 -0.01937 0.00230 -0.02822 182 3PY 0.00202 -0.00219 0.00640 0.00076 0.00017 183 3PZ -0.00035 -0.00074 0.00024 0.00095 0.00059 184 4XX -0.00004 0.00019 0.00069 -0.00019 0.00232 185 4YY 0.00003 -0.00001 0.00040 -0.00011 0.00139 186 4ZZ 0.00027 -0.00046 0.00072 -0.00047 0.00079 187 4XY 0.00008 -0.00010 0.00067 -0.00020 0.00129 188 4XZ 0.00003 -0.00007 0.00037 0.00004 0.00026 189 4YZ -0.00002 0.00016 -0.00014 0.00023 -0.00022 6 7 8 9 10 6 3S 0.27551 7 3PX -0.01154 0.07837 8 3PY -0.01844 0.00830 0.05822 9 3PZ 0.00073 0.04669 -0.00034 0.14293 10 4XX -0.00045 -0.00008 -0.00360 -0.00014 0.00099 11 4YY -0.00254 0.00138 0.00281 -0.00047 -0.00040 12 4ZZ -0.00855 -0.00048 0.00002 0.00036 0.00026 13 4XY -0.00632 -0.00185 0.00036 0.00564 -0.00007 14 4XZ -0.00739 -0.00002 0.00265 -0.00025 -0.00024 15 4YZ 0.00223 0.00613 -0.00023 0.00633 0.00013 16 2 C 1S 0.00060 -0.00324 -0.01202 0.00111 0.00337 17 2S 0.02732 0.00158 0.04231 0.00201 -0.00755 18 2PX -0.01910 0.06799 0.00061 0.07805 0.00072 19 2PY -0.12846 -0.01779 -0.08913 0.00849 0.01116 20 2PZ -0.00373 0.08457 -0.00058 0.18115 0.00038 21 3S -0.02030 -0.00676 0.01640 -0.00605 -0.00723 22 3PX -0.00676 0.04530 0.00845 0.06188 0.00026 23 3PY -0.01640 -0.00845 -0.01708 0.00391 0.00365 24 3PZ -0.00605 0.06188 -0.00391 0.12605 0.00069 25 4XX -0.00723 0.00026 -0.00365 0.00069 0.00042 26 4YY 0.01049 0.00007 0.00168 0.00009 -0.00016 27 4ZZ -0.00399 -0.00009 -0.00227 -0.00100 0.00033 28 4XY -0.00246 -0.00537 -0.00119 -0.00263 0.00001 29 4XZ 0.00289 0.00035 0.00158 0.00046 -0.00003 30 4YZ 0.00142 -0.00253 0.00031 -0.00902 0.00003 31 3 C 1S -0.00340 0.00480 0.00154 -0.00268 -0.00006 32 2S -0.02546 0.00530 -0.01621 -0.00364 0.00010 33 2PX 0.01045 -0.02065 0.00046 -0.00743 0.00061 34 2PY 0.09584 -0.00862 0.04641 0.00385 -0.00021 35 2PZ -0.01376 -0.00417 -0.01241 -0.04001 -0.00022 36 3S -0.01997 0.01881 -0.00444 0.00600 0.00019 37 3PX 0.00421 -0.00577 -0.00585 -0.00485 0.00139 38 3PY 0.03607 -0.00707 0.00693 -0.00502 -0.00028 39 3PZ -0.00107 -0.00999 -0.00466 -0.02353 -0.00041 40 4XX -0.00189 0.00281 -0.00083 0.00623 0.00001 41 4YY 0.00650 -0.00058 0.00408 0.00015 -0.00019 42 4ZZ -0.00203 -0.00274 -0.00184 -0.00616 0.00004 43 4XY -0.00230 0.00051 -0.00190 -0.00099 0.00027 44 4XZ -0.00019 0.00283 -0.00035 0.00441 0.00006 45 4YZ 0.00154 -0.00103 0.00113 -0.00023 -0.00009 46 4 C 1S 0.00367 0.00352 0.00167 0.01063 0.00014 47 2S -0.01587 -0.00534 -0.00777 -0.02544 -0.00021 48 2PX -0.00200 -0.01183 -0.01016 -0.01572 -0.00002 49 2PY 0.01738 -0.01509 -0.00491 -0.00274 0.00142 50 2PZ 0.05676 0.00186 0.02801 0.05489 0.00026 51 3S -0.03272 -0.01324 -0.01649 -0.05266 -0.00091 52 3PX -0.00127 -0.00143 -0.00202 -0.00447 -0.00014 53 3PY 0.01654 -0.01530 -0.00003 -0.00960 0.00101 54 3PZ 0.02783 0.00123 0.01598 0.03003 -0.00012 55 4XX 0.00228 0.00015 0.00076 0.00281 0.00005 56 4YY 0.00139 -0.00040 0.00137 -0.00155 -0.00005 57 4ZZ -0.00255 0.00010 -0.00190 -0.00051 0.00007 58 4XY 0.00070 -0.00108 -0.00107 -0.00064 0.00003 59 4XZ -0.00021 -0.00075 -0.00030 -0.00214 0.00001 60 4YZ 0.00021 0.00007 0.00099 0.00108 0.00003 61 5 C 1S 0.00839 -0.00318 -0.00113 0.01128 -0.00015 62 2S -0.00538 -0.00003 0.00899 -0.02178 -0.00052 63 2PX -0.02895 0.01282 0.02070 -0.01342 -0.00066 64 2PY -0.00562 0.00754 0.00153 0.00294 -0.00058 65 2PZ 0.00290 -0.00236 -0.03506 0.01455 0.00025 66 3S 0.01168 -0.01145 0.01493 -0.04492 -0.00042 67 3PX -0.01327 0.00631 0.01215 -0.00041 -0.00070 68 3PY 0.01027 0.00392 0.00264 0.01612 -0.00007 69 3PZ -0.00816 -0.00006 -0.01373 0.00450 0.00068 70 4XX 0.00165 -0.00021 -0.00175 0.00164 0.00003 71 4YY -0.00237 0.00038 -0.00018 -0.00209 -0.00017 72 4ZZ 0.00058 -0.00050 0.00081 0.00075 0.00029 73 4XY 0.00115 -0.00051 -0.00074 0.00043 0.00002 74 4XZ -0.00419 0.00208 0.00246 -0.00392 0.00008 75 4YZ 0.00018 0.00085 0.00186 0.00097 -0.00009 76 6 C 1S 0.02208 -0.00300 0.00578 0.00119 -0.00322 77 2S 0.00062 -0.01846 -0.00515 0.01022 0.00608 78 2PX 0.11296 -0.07614 -0.07675 0.04434 -0.00296 79 2PY 0.09555 -0.03888 0.00698 0.02136 0.00678 80 2PZ -0.02447 0.02957 0.04435 -0.00187 -0.00630 81 3S -0.05107 -0.00724 0.00339 0.00615 0.00625 82 3PX 0.02618 -0.02688 -0.03342 0.01917 -0.00074 83 3PY 0.01730 -0.00859 0.00277 0.00597 0.00276 84 3PZ 0.00722 0.00469 0.01836 -0.00293 -0.00319 85 4XX 0.00750 0.00228 -0.00270 0.00575 0.00029 86 4YY -0.00649 0.00150 0.00159 -0.00087 -0.00058 87 4ZZ 0.00132 -0.00198 0.00107 -0.00570 -0.00001 88 4XY 0.00648 -0.00248 -0.00028 0.00268 -0.00034 89 4XZ -0.00799 0.00487 0.00382 0.00309 0.00008 90 4YZ -0.00299 0.00233 0.00048 0.00109 -0.00011 91 7 H 1S 0.11510 0.06150 -0.04591 -0.03084 0.00470 92 2S 0.04513 0.05294 -0.02969 -0.02559 0.00480 93 8 H 1S -0.04530 -0.00278 -0.02016 0.00132 0.00136 94 2S -0.04362 -0.01103 -0.03483 0.00406 0.00287 95 9 H 1S 0.05756 -0.00350 0.03076 0.00152 -0.00071 96 2S 0.05645 -0.00414 0.03883 0.00254 -0.00118 97 10 H 1S 0.01513 -0.01064 -0.00082 0.00123 0.00036 98 2S 0.01418 -0.00281 -0.00167 0.01613 0.00065 99 11 H 1S -0.01809 0.00667 0.00323 -0.01409 0.00021 100 2S -0.01879 0.01468 0.00113 -0.00159 0.00100 101 12 H 1S -0.06393 0.01711 -0.00175 -0.00986 -0.00300 102 2S -0.05682 0.01816 0.00304 -0.01095 -0.00465 103 13 C 1S 0.00294 -0.00201 -0.00102 -0.00008 -0.00012 104 2S -0.00678 0.00403 0.00317 0.00239 0.00039 105 2PX -0.01865 0.00882 0.00790 0.00163 0.00061 106 2PY 0.02005 -0.01206 -0.00372 0.00664 -0.00040 107 2PZ -0.00641 -0.00184 0.00068 -0.00950 -0.00046 108 3S -0.00699 0.00409 0.00692 -0.00106 0.00019 109 3PX -0.00144 0.00038 0.00359 0.00087 -0.00003 110 3PY -0.00222 0.00050 -0.00361 -0.00040 -0.00019 111 3PZ 0.00817 -0.00788 -0.00247 -0.00581 -0.00064 112 4XX 0.00401 -0.00227 -0.00132 -0.00007 -0.00015 113 4YY 0.00022 0.00060 0.00003 0.00091 0.00010 114 4ZZ -0.00434 0.00182 0.00098 -0.00083 0.00005 115 4XY 0.00107 -0.00060 0.00137 -0.00044 0.00007 116 4XZ 0.00089 -0.00006 -0.00039 0.00059 0.00003 117 4YZ -0.00368 0.00207 0.00065 -0.00190 0.00008 118 14 C 1S 0.01391 -0.01499 -0.00639 -0.00338 -0.00162 119 2S -0.02868 0.03186 0.01123 0.00869 0.00330 120 2PX -0.01711 0.01619 0.02650 0.00481 0.00826 121 2PY 0.01149 -0.00896 -0.00559 -0.00852 -0.00204 122 2PZ -0.02251 0.01669 0.00820 -0.00701 0.00487 123 3S -0.01081 0.04877 0.02561 0.03566 0.00348 124 3PX 0.00032 -0.00234 0.00314 -0.00616 0.00265 125 3PY 0.01413 -0.01140 0.00000 -0.01438 -0.00071 126 3PZ -0.00387 0.01214 0.00338 0.00276 0.00228 127 4XX -0.00040 -0.00262 -0.00208 -0.00248 0.00022 128 4YY -0.00059 0.00100 -0.00002 0.00139 -0.00022 129 4ZZ 0.00212 0.00034 0.00073 0.00166 -0.00017 130 4XY 0.00185 -0.00106 -0.00145 0.00085 -0.00016 131 4XZ -0.00328 0.00253 0.00303 0.00046 0.00045 132 4YZ -0.00043 0.00067 -0.00007 0.00134 -0.00002 133 15 C 1S 0.00538 -0.00568 0.00375 -0.01052 -0.00013 134 2S -0.00631 0.01243 -0.00582 0.02568 0.00010 135 2PX -0.04542 0.03235 -0.01743 0.02687 0.00109 136 2PY 0.00585 0.00069 -0.00083 0.01612 0.00105 137 2PZ -0.01965 0.01504 -0.00315 0.01501 -0.00026 138 3S -0.02638 0.02541 -0.02314 0.04378 0.00001 139 3PX -0.00510 0.00170 -0.00530 0.00086 0.00043 140 3PY 0.00603 0.00846 0.00403 0.02020 0.00103 141 3PZ -0.01421 0.00785 -0.00979 0.00858 0.00051 142 4XX 0.00020 -0.00235 0.00010 -0.00128 0.00000 143 4YY 0.00040 0.00179 0.00105 0.00096 0.00002 144 4ZZ 0.00043 -0.00010 -0.00091 -0.00024 0.00001 145 4XY 0.00082 0.00030 -0.00037 0.00141 -0.00020 146 4XZ -0.00418 0.00265 -0.00156 0.00184 0.00004 147 4YZ 0.00111 -0.00044 0.00019 -0.00045 -0.00019 148 16 H 1S -0.01790 0.00644 0.00456 -0.00457 0.00015 149 2S -0.03061 0.01432 0.00635 -0.00248 0.00070 150 17 H 1S 0.00527 0.00453 0.00155 0.01347 -0.00133 151 2S 0.01677 -0.00797 -0.00317 0.00183 -0.00193 152 18 H 1S 0.00701 -0.00301 -0.00241 0.00219 0.00078 153 2S 0.00374 -0.01070 -0.00493 -0.01817 0.00116 154 19 H 1S 0.01972 -0.01022 -0.00640 0.00016 -0.00056 155 2S 0.03084 -0.01774 -0.00903 -0.00134 -0.00104 156 20 H 1S 0.01201 0.00479 0.01095 0.01842 0.00037 157 2S 0.00983 0.01522 0.01482 0.03148 0.00050 158 21 H 1S 0.02229 -0.01307 -0.02350 0.01039 0.00038 159 2S 0.03303 -0.01582 -0.02964 0.03485 -0.00001 160 22 O 1S -0.00220 0.00309 0.00642 0.00144 0.00023 161 2S -0.00161 -0.00162 -0.01458 -0.00138 -0.00044 162 2PX 0.04393 -0.02978 -0.03403 0.00729 -0.00349 163 2PY -0.05523 0.02881 0.00126 -0.01497 -0.00017 164 2PZ 0.07137 -0.03279 -0.01416 0.02853 -0.00069 165 3S 0.01680 -0.02938 -0.02592 -0.02048 -0.00066 166 3PX 0.03510 -0.02877 -0.02475 -0.00024 -0.00246 167 3PY -0.03698 0.01711 -0.00122 -0.01222 -0.00014 168 3PZ 0.05329 -0.02255 -0.01261 0.02452 -0.00116 169 4XX -0.00013 0.00134 0.00018 0.00130 0.00011 170 4YY -0.00358 0.00235 0.00061 0.00019 0.00000 171 4ZZ -0.00016 0.00067 0.00030 0.00134 -0.00002 172 4XY 0.00090 -0.00077 -0.00127 -0.00025 -0.00017 173 4XZ 0.00119 -0.00052 0.00004 0.00044 0.00005 174 4YZ 0.00219 -0.00090 -0.00051 0.00126 0.00003 175 23 O 1S -0.00456 0.00269 -0.00246 0.00257 -0.00007 176 2S 0.01075 -0.00585 0.00628 -0.00282 0.00028 177 2PX 0.03241 -0.02425 0.01114 -0.02081 -0.00028 178 2PY -0.03315 0.02396 -0.00974 -0.01209 -0.00006 179 2PZ 0.01258 0.00024 -0.00282 -0.00827 -0.00002 180 3S 0.01975 -0.01763 0.00825 -0.02366 -0.00008 181 3PX 0.02413 -0.01994 0.00931 -0.02121 -0.00026 182 3PY -0.02710 0.01928 -0.00640 -0.00772 -0.00001 183 3PZ 0.01212 0.00025 -0.00106 -0.00435 -0.00004 184 4XX 0.00040 0.00060 -0.00036 0.00162 0.00001 185 4YY 0.00063 -0.00033 0.00046 0.00147 0.00002 186 4ZZ -0.00149 0.00097 -0.00022 0.00038 0.00009 187 4XY -0.00155 0.00125 -0.00061 0.00090 0.00006 188 4XZ -0.00052 0.00052 -0.00009 0.00007 0.00000 189 4YZ -0.00026 -0.00015 0.00008 -0.00003 -0.00004 11 12 13 14 15 11 4YY 0.00088 12 4ZZ 0.00001 0.00081 13 4XY 0.00004 0.00014 0.00146 14 4XZ 0.00032 0.00007 0.00026 0.00054 15 4YZ -0.00001 -0.00017 -0.00040 -0.00005 0.00087 16 2 C 1S -0.00601 0.00258 -0.00026 -0.00067 0.00016 17 2S 0.01075 -0.00559 -0.00001 0.00160 0.00003 18 2PX -0.00072 0.00049 0.01445 0.00060 0.00013 19 2PY -0.00494 0.00813 0.00082 -0.00262 -0.00038 20 2PZ 0.00058 -0.00123 0.00011 0.00022 0.01450 21 3S 0.01049 -0.00399 0.00246 0.00289 -0.00142 22 3PX 0.00007 -0.00009 0.00537 0.00035 0.00253 23 3PY -0.00168 0.00227 -0.00119 -0.00158 0.00031 24 3PZ 0.00009 -0.00100 0.00263 0.00046 0.00902 25 4XX -0.00016 0.00033 -0.00001 -0.00003 -0.00003 26 4YY -0.00007 -0.00037 0.00006 -0.00016 -0.00002 27 4ZZ -0.00037 0.00035 -0.00001 -0.00004 0.00004 28 4XY -0.00006 0.00001 0.00091 0.00005 -0.00074 29 4XZ -0.00016 -0.00004 -0.00005 0.00003 -0.00002 30 4YZ 0.00002 -0.00004 -0.00074 0.00002 -0.00017 31 3 C 1S -0.00069 -0.00006 0.00166 0.00000 -0.00090 32 2S 0.00138 0.00017 -0.00338 0.00022 0.00191 33 2PX 0.00280 -0.00036 -0.00805 -0.00067 0.00511 34 2PY -0.00288 -0.00006 0.00494 0.00000 -0.00270 35 2PZ -0.00157 0.00001 0.00525 0.00070 -0.00070 36 3S 0.00085 0.00012 -0.00554 -0.00041 0.00289 37 3PX 0.00052 -0.00002 -0.00390 -0.00048 0.00265 38 3PY -0.00067 -0.00001 0.00265 0.00044 -0.00133 39 3PZ -0.00027 -0.00050 0.00240 0.00070 -0.00079 40 4XX 0.00021 -0.00002 0.00010 0.00001 0.00034 41 4YY -0.00008 -0.00014 0.00019 0.00005 -0.00010 42 4ZZ -0.00003 0.00009 -0.00004 0.00000 -0.00037 43 4XY -0.00027 0.00018 0.00022 -0.00004 -0.00023 44 4XZ -0.00020 0.00003 0.00034 0.00002 0.00014 45 4YZ 0.00015 -0.00014 -0.00025 0.00005 -0.00008 46 4 C 1S -0.00015 -0.00040 0.00001 -0.00006 0.00026 47 2S 0.00033 0.00070 0.00031 0.00022 -0.00086 48 2PX -0.00053 0.00075 0.00049 -0.00027 -0.00047 49 2PY -0.00132 -0.00016 -0.00034 -0.00073 -0.00114 50 2PZ 0.00036 -0.00095 -0.00106 -0.00001 0.00028 51 3S 0.00145 0.00117 0.00030 0.00060 -0.00251 52 3PX -0.00009 0.00018 0.00010 0.00004 0.00025 53 3PY -0.00154 0.00024 -0.00036 -0.00089 -0.00138 54 3PZ 0.00037 -0.00058 -0.00104 -0.00013 0.00017 55 4XX 0.00002 -0.00007 -0.00004 -0.00001 0.00006 56 4YY -0.00007 0.00004 0.00005 -0.00002 -0.00013 57 4ZZ 0.00001 -0.00001 -0.00007 0.00001 0.00007 58 4XY 0.00001 -0.00004 0.00002 -0.00001 -0.00001 59 4XZ -0.00010 0.00006 0.00020 0.00000 -0.00029 60 4YZ -0.00006 0.00016 -0.00025 -0.00021 -0.00003 61 5 C 1S 0.00034 -0.00141 0.00071 0.00061 0.00069 62 2S -0.00114 0.00253 -0.00162 -0.00154 -0.00117 63 2PX -0.00128 0.00289 -0.00094 -0.00039 -0.00093 64 2PY 0.00073 -0.00080 0.00169 0.00115 0.00115 65 2PZ 0.00250 -0.00639 0.00387 0.00691 0.00302 66 3S -0.00226 0.00337 -0.00309 -0.00193 -0.00231 67 3PX -0.00046 0.00130 0.00006 0.00002 -0.00043 68 3PY -0.00015 -0.00045 0.00168 0.00031 0.00077 69 3PZ 0.00108 -0.00365 0.00265 0.00331 0.00139 70 4XX 0.00004 -0.00023 0.00010 0.00020 0.00014 71 4YY 0.00028 -0.00002 0.00003 0.00016 -0.00007 72 4ZZ -0.00026 0.00012 0.00002 -0.00030 -0.00009 73 4XY 0.00004 -0.00010 0.00004 0.00002 0.00006 74 4XZ 0.00005 0.00009 -0.00032 0.00017 0.00006 75 4YZ 0.00014 0.00014 -0.00002 -0.00015 -0.00013 76 6 C 1S 0.00122 0.00009 -0.00386 0.00267 0.00200 77 2S -0.00297 -0.00022 0.00691 -0.00543 -0.00372 78 2PX -0.00350 -0.00026 0.00738 -0.00547 -0.00626 79 2PY -0.01117 0.00015 -0.00305 -0.00522 0.00158 80 2PZ 0.00190 0.00805 -0.00644 -0.00392 -0.00181 81 3S -0.00265 -0.00102 0.00935 -0.00367 -0.00351 82 3PX -0.00166 0.00085 0.00372 -0.00209 -0.00301 83 3PY -0.00413 -0.00082 -0.00062 -0.00151 0.00103 84 3PZ 0.00098 0.00313 -0.00337 -0.00186 -0.00132 85 4XX -0.00030 -0.00028 -0.00008 -0.00013 0.00056 86 4YY 0.00076 -0.00007 0.00035 0.00037 -0.00019 87 4ZZ -0.00023 0.00028 -0.00057 -0.00008 -0.00022 88 4XY 0.00001 -0.00018 0.00027 -0.00013 -0.00012 89 4XZ 0.00011 0.00018 0.00004 0.00034 0.00039 90 4YZ 0.00003 0.00037 -0.00013 -0.00014 0.00008 91 7 H 1S -0.00243 -0.00320 -0.01270 -0.00627 0.00650 92 2S -0.00209 -0.00026 -0.01187 -0.00422 0.00597 93 8 H 1S 0.00145 0.00116 0.00832 -0.00015 -0.00416 94 2S -0.00152 0.00184 0.00860 -0.00061 -0.00421 95 9 H 1S -0.00103 -0.00037 0.00167 0.00023 -0.00093 96 2S -0.00095 -0.00067 0.00210 0.00028 -0.00125 97 10 H 1S -0.00043 0.00040 0.00003 -0.00044 -0.00102 98 2S -0.00072 0.00031 0.00055 -0.00062 -0.00046 99 11 H 1S -0.00052 0.00024 -0.00058 0.00149 0.00026 100 2S -0.00034 -0.00046 -0.00055 0.00172 0.00157 101 12 H 1S 0.00670 -0.00057 0.00499 0.00188 -0.00258 102 2S 0.00698 -0.00099 0.00307 0.00313 -0.00153 103 13 C 1S -0.00002 -0.00014 -0.00006 -0.00009 -0.00013 104 2S -0.00017 0.00022 0.00016 0.00007 0.00040 105 2PX -0.00036 0.00006 0.00018 0.00032 0.00049 106 2PY -0.00032 -0.00037 0.00059 -0.00040 -0.00057 107 2PZ 0.00010 0.00008 -0.00028 -0.00012 -0.00054 108 3S -0.00016 0.00015 0.00005 0.00020 0.00029 109 3PX 0.00001 -0.00008 0.00008 0.00017 0.00014 110 3PY -0.00008 -0.00008 0.00047 -0.00010 -0.00026 111 3PZ 0.00017 0.00041 -0.00022 -0.00024 -0.00057 112 4XX 0.00008 0.00009 -0.00004 -0.00009 -0.00006 113 4YY -0.00004 -0.00002 0.00004 0.00007 0.00004 114 4ZZ -0.00003 -0.00005 -0.00001 0.00001 0.00003 115 4XY -0.00004 -0.00007 -0.00007 0.00000 0.00008 116 4XZ -0.00002 -0.00001 0.00001 0.00000 0.00002 117 4YZ -0.00001 -0.00002 -0.00004 0.00005 0.00011 118 14 C 1S 0.00022 -0.00023 0.00002 -0.00049 -0.00119 119 2S -0.00083 -0.00033 -0.00018 0.00157 0.00256 120 2PX -0.00306 -0.00304 0.00041 0.00165 0.00365 121 2PY 0.00071 0.00006 0.00016 -0.00004 -0.00251 122 2PZ -0.00058 -0.00230 -0.00035 -0.00002 0.00258 123 3S -0.00180 0.00057 -0.00105 0.00107 0.00413 124 3PX -0.00114 -0.00099 -0.00004 0.00105 0.00065 125 3PY -0.00036 0.00040 -0.00008 -0.00060 -0.00207 126 3PZ -0.00045 -0.00031 -0.00123 -0.00041 0.00165 127 4XX -0.00023 -0.00019 0.00025 -0.00019 -0.00020 128 4YY 0.00029 -0.00004 0.00007 0.00014 0.00000 129 4ZZ 0.00000 0.00031 -0.00019 -0.00013 0.00004 130 4XY -0.00010 0.00009 -0.00012 -0.00012 -0.00010 131 4XZ -0.00019 -0.00008 -0.00001 -0.00002 0.00023 132 4YZ -0.00011 0.00006 -0.00002 0.00000 0.00003 133 15 C 1S -0.00005 -0.00009 -0.00035 -0.00029 -0.00006 134 2S 0.00029 0.00029 0.00105 0.00037 0.00002 135 2PX -0.00027 -0.00005 0.00055 0.00065 -0.00012 136 2PY -0.00149 0.00034 0.00112 -0.00098 0.00099 137 2PZ 0.00030 -0.00003 0.00045 -0.00002 -0.00067 138 3S 0.00145 -0.00047 0.00361 0.00168 0.00118 139 3PX -0.00008 0.00007 -0.00050 0.00014 -0.00057 140 3PY -0.00143 0.00020 0.00084 -0.00073 0.00109 141 3PZ -0.00016 0.00003 0.00131 0.00020 -0.00014 142 4XX 0.00009 -0.00002 -0.00042 -0.00009 0.00000 143 4YY -0.00004 -0.00003 0.00016 0.00008 0.00003 144 4ZZ -0.00008 0.00005 0.00020 -0.00003 0.00006 145 4XY 0.00006 0.00007 0.00012 -0.00001 -0.00014 146 4XZ -0.00002 0.00000 0.00013 0.00004 0.00002 147 4YZ 0.00004 0.00006 0.00005 0.00000 -0.00017 148 16 H 1S -0.00010 -0.00016 -0.00007 0.00008 0.00005 149 2S -0.00022 -0.00071 0.00004 0.00028 0.00038 150 17 H 1S -0.00024 0.00179 -0.00041 0.00013 0.00001 151 2S -0.00024 0.00247 -0.00143 -0.00097 -0.00124 152 18 H 1S -0.00054 0.00009 0.00067 -0.00002 0.00092 153 2S -0.00083 0.00017 0.00035 -0.00014 0.00034 154 19 H 1S 0.00032 0.00024 -0.00012 -0.00035 -0.00030 155 2S 0.00053 0.00033 -0.00022 -0.00047 -0.00064 156 20 H 1S 0.00026 -0.00022 -0.00120 -0.00016 0.00044 157 2S 0.00025 -0.00027 -0.00191 -0.00023 0.00219 158 21 H 1S 0.00036 -0.00226 0.00134 0.00097 0.00062 159 2S 0.00021 -0.00238 0.00304 0.00083 0.00078 160 22 O 1S 0.00011 0.00011 -0.00015 0.00008 0.00035 161 2S -0.00010 0.00019 0.00030 -0.00025 -0.00056 162 2PX 0.00128 0.00175 0.00039 -0.00157 -0.00235 163 2PY 0.00049 0.00080 0.00003 0.00030 0.00055 164 2PZ 0.00063 0.00126 0.00039 -0.00023 -0.00100 165 3S -0.00047 -0.00072 0.00104 0.00000 -0.00266 166 3PX 0.00078 0.00101 0.00047 -0.00090 -0.00222 167 3PY 0.00037 0.00043 0.00009 0.00024 0.00028 168 3PZ 0.00068 0.00118 0.00040 -0.00033 -0.00080 169 4XX 0.00001 0.00002 -0.00005 0.00001 0.00018 170 4YY 0.00004 0.00006 0.00002 0.00000 0.00009 171 4ZZ -0.00003 0.00008 -0.00001 -0.00005 0.00003 172 4XY 0.00007 0.00007 0.00002 -0.00004 -0.00012 173 4XZ 0.00000 -0.00003 0.00001 -0.00002 0.00002 174 4YZ -0.00001 0.00005 0.00001 -0.00001 0.00001 175 23 O 1S -0.00007 0.00004 0.00036 0.00004 0.00003 176 2S 0.00006 -0.00009 -0.00070 -0.00009 0.00015 177 2PX 0.00029 0.00035 -0.00165 -0.00069 0.00064 178 2PY 0.00041 0.00023 0.00008 0.00050 0.00003 179 2PZ -0.00012 0.00010 0.00022 0.00028 0.00060 180 3S 0.00036 0.00009 -0.00299 -0.00029 -0.00101 181 3PX 0.00019 0.00019 -0.00179 -0.00054 0.00017 182 3PY 0.00036 0.00009 0.00024 0.00050 0.00015 183 3PZ -0.00004 0.00010 0.00025 0.00017 0.00071 184 4XX -0.00002 0.00002 0.00012 -0.00001 0.00005 185 4YY -0.00003 -0.00001 0.00007 0.00000 0.00007 186 4ZZ -0.00005 -0.00001 0.00007 0.00002 0.00011 187 4XY -0.00006 -0.00001 0.00009 0.00002 0.00001 188 4XZ 0.00000 0.00000 0.00001 0.00001 0.00001 189 4YZ 0.00003 0.00000 -0.00001 0.00000 -0.00006 16 17 18 19 20 16 2 C 1S 2.05399 17 2S -0.06274 0.32469 18 2PX -0.00265 -0.00114 0.38944 19 2PY 0.00303 -0.00582 0.00525 0.42584 20 2PZ 0.00125 0.00233 -0.02650 -0.00357 0.35077 21 3S -0.17163 0.26591 0.00437 0.02336 -0.00598 22 3PX 0.00291 0.00558 0.15543 -0.00881 0.04148 23 3PY -0.00439 0.02373 -0.01484 0.13742 0.00299 24 3PZ -0.00086 -0.00243 0.04233 0.00241 0.21441 25 4XX -0.01736 -0.00270 -0.00047 0.01452 -0.00068 26 4YY -0.01751 -0.00161 0.00372 -0.01152 -0.00164 27 4ZZ -0.01249 -0.01264 0.00009 0.00392 0.00081 28 4XY -0.00233 0.00445 0.01118 0.00342 -0.01229 29 4XZ 0.00372 -0.00758 -0.00067 -0.00848 -0.00070 30 4YZ 0.00113 -0.00230 -0.01236 -0.00178 -0.00674 31 3 C 1S 0.01212 -0.02357 0.05007 -0.02635 -0.02636 32 2S -0.02017 0.03693 -0.09927 0.05852 0.05313 33 2PX -0.05712 0.11886 -0.19571 0.12580 0.12690 34 2PY 0.02779 -0.05338 0.09790 -0.05292 -0.05242 35 2PZ 0.02909 -0.06316 0.12593 -0.06420 -0.01457 36 3S -0.00686 0.02053 -0.11487 0.03209 0.06014 37 3PX -0.01229 0.03083 -0.07733 0.06441 0.05438 38 3PY 0.01154 -0.02424 0.04436 -0.00918 -0.02359 39 3PZ 0.00604 -0.01640 0.04533 -0.03225 -0.01018 40 4XX -0.00364 0.00663 0.00335 0.00613 0.00717 41 4YY 0.00124 -0.00251 0.00170 -0.00921 -0.00090 42 4ZZ 0.00076 -0.00225 0.00092 0.00034 -0.00929 43 4XY 0.00380 -0.00733 0.00732 0.00316 -0.00627 44 4XZ 0.00414 -0.00795 0.00843 -0.00588 0.00267 45 4YZ -0.00212 0.00413 -0.00656 -0.00137 -0.00085 46 4 C 1S -0.00286 0.00491 -0.00393 0.00194 0.01042 47 2S 0.00451 -0.01372 0.01095 -0.00488 -0.02665 48 2PX 0.00719 -0.01974 0.01275 -0.00917 -0.01297 49 2PY 0.00107 -0.00357 0.00155 0.00198 -0.00268 50 2PZ -0.00928 0.02517 -0.03432 0.00677 0.01258 51 3S 0.01127 -0.01691 0.00806 0.00016 -0.06511 52 3PX 0.00672 -0.00960 0.00502 -0.01306 0.00291 53 3PY 0.00114 -0.00666 0.00258 0.00008 -0.02279 54 3PZ -0.00895 0.01631 -0.03120 -0.00305 0.01016 55 4XX -0.00105 0.00171 -0.00107 0.00097 0.00208 56 4YY 0.00023 -0.00101 0.00128 -0.00139 -0.00356 57 4ZZ -0.00040 0.00032 -0.00214 0.00212 0.00211 58 4XY 0.00024 -0.00067 0.00010 0.00030 -0.00027 59 4XZ 0.00167 -0.00389 0.00558 -0.00301 -0.00750 60 4YZ -0.00024 0.00091 -0.00289 0.00141 -0.00075 61 5 C 1S -0.00191 0.00373 0.00217 -0.00181 0.01473 62 2S 0.00368 -0.00597 -0.00783 0.00423 -0.03305 63 2PX 0.00113 -0.00319 -0.00813 0.00456 -0.02086 64 2PY 0.00362 -0.00781 0.01988 -0.00818 0.00039 65 2PZ -0.00519 0.00798 0.01744 -0.01305 0.05454 66 3S 0.00680 -0.01570 -0.01129 0.01141 -0.07429 67 3PX -0.00107 -0.00031 0.00198 -0.00527 -0.00605 68 3PY 0.00238 -0.00678 0.02263 -0.00458 0.01043 69 3PZ -0.00344 0.00584 0.00897 -0.01291 0.03047 70 4XX -0.00032 0.00050 0.00081 -0.00002 0.00314 71 4YY -0.00019 0.00029 -0.00059 -0.00139 -0.00208 72 4ZZ 0.00044 -0.00070 -0.00032 0.00223 -0.00034 73 4XY -0.00002 -0.00021 0.00096 -0.00104 0.00102 74 4XZ -0.00005 0.00021 -0.00115 -0.00043 -0.00305 75 4YZ -0.00021 0.00089 -0.00135 -0.00028 -0.00108 76 6 C 1S -0.00328 0.00743 -0.00506 -0.01005 0.00230 77 2S 0.00884 -0.01853 0.01247 0.03047 -0.00783 78 2PX 0.00935 -0.02750 0.00597 0.03377 -0.02079 79 2PY 0.01233 -0.02714 0.00747 0.03467 -0.00319 80 2PZ -0.00516 0.01529 -0.02609 -0.01585 -0.02923 81 3S 0.00350 -0.01298 0.04542 0.02083 -0.00427 82 3PX 0.00733 -0.01677 0.01627 0.03582 -0.01674 83 3PY 0.00281 -0.00901 0.00698 -0.00126 0.00746 84 3PZ -0.00442 0.00999 -0.02698 -0.01668 -0.01881 85 4XX 0.00054 -0.00120 0.00489 0.00160 0.00796 86 4YY -0.00154 0.00363 -0.00165 -0.00698 0.00070 87 4ZZ 0.00049 -0.00093 -0.00339 0.00184 -0.00862 88 4XY -0.00122 0.00231 -0.00068 -0.00623 0.00155 89 4XZ -0.00022 0.00068 0.00318 -0.00013 0.00637 90 4YZ 0.00063 -0.00110 0.00124 0.00312 0.00100 91 7 H 1S 0.01310 -0.02679 -0.01741 0.04208 0.00916 92 2S 0.01608 -0.02717 -0.04659 0.07989 0.02217 93 8 H 1S -0.06201 0.11617 0.19305 0.14939 -0.09760 94 2S -0.01602 0.03020 0.17509 0.12963 -0.08754 95 9 H 1S 0.00890 -0.01774 0.01758 -0.03276 -0.01021 96 2S 0.00911 -0.01737 0.02910 -0.05999 -0.01691 97 10 H 1S 0.00362 -0.00996 0.00477 -0.00458 -0.02003 98 2S 0.00393 -0.00964 0.01946 0.00110 -0.00761 99 11 H 1S -0.00052 0.00081 -0.00547 0.00258 -0.00344 100 2S -0.00083 0.00162 0.00293 0.00739 0.01825 101 12 H 1S -0.00794 0.01691 -0.00173 -0.02937 0.00056 102 2S -0.01071 0.02255 -0.01005 -0.05365 0.00615 103 13 C 1S -0.00033 0.00022 -0.00126 0.00138 -0.00008 104 2S 0.00094 -0.00182 0.00456 -0.00075 0.00211 105 2PX 0.00176 -0.00336 0.00674 -0.00272 0.00193 106 2PY 0.00325 -0.00535 0.00856 -0.00409 -0.00690 107 2PZ 0.00007 0.00034 -0.00476 0.00064 -0.00845 108 3S 0.00114 -0.00173 0.00628 -0.01146 -0.00355 109 3PX -0.00079 0.00128 -0.00097 -0.00585 0.00095 110 3PY 0.00157 -0.00365 0.00612 -0.00227 -0.00325 111 3PZ -0.00090 0.00153 -0.00808 0.00168 -0.00585 112 4XX -0.00051 0.00111 -0.00221 0.00111 -0.00006 113 4YY 0.00036 -0.00095 0.00173 -0.00033 0.00072 114 4ZZ 0.00017 -0.00024 0.00072 -0.00013 -0.00054 115 4XY -0.00013 0.00066 -0.00062 0.00043 0.00103 116 4XZ 0.00008 -0.00028 0.00060 0.00024 0.00059 117 4YZ -0.00028 0.00035 -0.00029 0.00044 0.00131 118 14 C 1S -0.00168 0.00294 -0.01060 -0.00237 -0.01214 119 2S 0.00267 -0.00443 0.02342 0.00466 0.03135 120 2PX 0.00576 -0.01036 0.03008 0.01242 0.03326 121 2PY 0.00357 -0.00848 0.00863 -0.00673 -0.02061 122 2PZ 0.00137 -0.00048 0.01261 0.00453 0.02026 123 3S 0.00681 -0.01183 0.04297 0.01455 0.05529 124 3PX 0.00139 -0.00554 0.00597 0.00608 -0.00386 125 3PY 0.00273 -0.00758 -0.00098 -0.00159 -0.02972 126 3PZ 0.00395 -0.00339 0.00373 0.01617 0.01275 127 4XX 0.00021 -0.00060 -0.00208 0.00186 -0.00286 128 4YY -0.00014 0.00045 0.00134 -0.00159 0.00180 129 4ZZ -0.00015 0.00029 -0.00020 0.00044 0.00042 130 4XY 0.00003 -0.00053 -0.00069 0.00003 -0.00188 131 4XZ 0.00044 -0.00051 0.00218 0.00080 0.00282 132 4YZ 0.00028 -0.00055 0.00079 0.00062 0.00014 133 15 C 1S -0.00392 0.00657 -0.01416 0.00338 -0.00130 134 2S 0.00751 -0.01603 0.03444 -0.00884 0.00306 135 2PX 0.00801 -0.02326 0.02212 -0.00400 -0.01172 136 2PY 0.00324 -0.00752 0.01292 -0.00278 -0.00085 137 2PZ 0.00350 -0.00502 0.01515 -0.00365 -0.01805 138 3S 0.01321 -0.02472 0.07870 -0.00590 0.03275 139 3PX 0.00762 -0.00709 -0.00379 0.00154 -0.01714 140 3PY 0.00249 -0.00772 0.02095 -0.00353 0.01167 141 3PZ 0.00184 -0.00857 0.02976 0.01153 -0.00693 142 4XX -0.00216 0.00451 -0.01137 0.00445 -0.00005 143 4YY 0.00031 -0.00124 0.00408 -0.00166 0.00115 144 4ZZ 0.00044 -0.00170 0.00468 -0.00074 0.00096 145 4XY 0.00042 -0.00100 0.00144 -0.00105 -0.00159 146 4XZ 0.00116 -0.00240 0.00351 -0.00099 0.00030 147 4YZ -0.00004 -0.00011 0.00002 -0.00096 -0.00226 148 16 H 1S 0.00087 -0.00077 0.00177 -0.00108 -0.00305 149 2S 0.00145 -0.00189 0.00650 0.00010 0.00021 150 17 H 1S -0.00016 0.00008 -0.00104 0.00174 0.00278 151 2S 0.00076 -0.00151 -0.01465 0.00842 -0.02331 152 18 H 1S 0.00207 -0.00666 0.01541 -0.00153 0.01474 153 2S 0.00134 -0.00538 0.01009 0.00861 -0.00284 154 19 H 1S -0.00206 0.00422 -0.00882 0.00332 -0.00039 155 2S -0.00382 0.00746 -0.01733 0.00404 -0.00176 156 20 H 1S -0.00778 0.01910 -0.02451 0.01325 0.01591 157 2S -0.01010 0.02766 -0.03611 0.01877 0.05428 158 21 H 1S -0.00036 0.00001 0.00871 -0.00134 0.02058 159 2S 0.00013 -0.00263 0.02493 -0.00357 0.03952 160 22 O 1S -0.00024 0.00111 0.00127 -0.00023 0.00414 161 2S 0.00092 -0.00320 -0.00127 0.00143 -0.00615 162 2PX -0.00242 0.00346 -0.02314 0.00061 -0.02631 163 2PY -0.00232 0.00158 -0.00439 -0.00068 0.00110 164 2PZ -0.00027 -0.00156 -0.00191 -0.00059 -0.00260 165 3S 0.00042 -0.00555 -0.01055 -0.00049 -0.03723 166 3PX -0.00239 0.00260 -0.01937 -0.00230 -0.02822 167 3PY -0.00202 0.00219 -0.00640 0.00076 -0.00017 168 3PZ -0.00035 -0.00074 0.00024 -0.00095 0.00059 169 4XX -0.00004 0.00019 0.00069 0.00019 0.00232 170 4YY 0.00003 -0.00001 0.00040 0.00011 0.00139 171 4ZZ 0.00027 -0.00046 0.00072 0.00047 0.00079 172 4XY -0.00008 0.00010 -0.00067 -0.00020 -0.00129 173 4XZ 0.00003 -0.00007 0.00037 -0.00004 0.00026 174 4YZ 0.00002 -0.00016 0.00014 0.00023 0.00022 175 23 O 1S 0.00129 -0.00334 0.00786 -0.00278 0.00033 176 2S -0.00361 0.00747 -0.01419 0.00733 0.00296 177 2PX -0.01063 0.02737 -0.04395 0.01896 0.01282 178 2PY -0.00087 -0.00524 0.00446 0.00059 0.00381 179 2PZ -0.00100 -0.00131 0.00184 0.00261 0.01765 180 3S -0.00373 0.01798 -0.06143 0.01305 -0.01755 181 3PX -0.00721 0.02158 -0.04380 0.01194 0.00243 182 3PY -0.00041 -0.00458 0.00855 -0.00103 0.00459 183 3PZ -0.00208 0.00062 0.00324 0.00274 0.01952 184 4XX 0.00008 -0.00081 0.00286 -0.00050 0.00080 185 4YY -0.00033 -0.00013 0.00122 0.00003 0.00109 186 4ZZ -0.00026 -0.00067 0.00185 0.00051 0.00169 187 4XY 0.00039 -0.00135 0.00209 -0.00059 -0.00030 188 4XZ -0.00007 -0.00009 0.00035 -0.00002 0.00010 189 4YZ 0.00005 0.00010 -0.00023 -0.00034 -0.00089 21 22 23 24 25 21 3S 0.27551 22 3PX -0.01154 0.07837 23 3PY 0.01844 -0.00830 0.05822 24 3PZ 0.00073 0.04669 0.00034 0.14293 25 4XX -0.00045 -0.00008 0.00360 -0.00014 0.00099 26 4YY -0.00254 0.00138 -0.00281 -0.00047 -0.00040 27 4ZZ -0.00855 -0.00048 -0.00002 0.00036 0.00026 28 4XY 0.00632 0.00185 0.00036 -0.00564 0.00007 29 4XZ -0.00739 -0.00002 -0.00265 -0.00025 -0.00024 30 4YZ -0.00223 -0.00613 -0.00023 -0.00633 -0.00013 31 3 C 1S 0.02208 -0.00300 -0.00578 0.00119 -0.00322 32 2S 0.00062 -0.01846 0.00515 0.01022 0.00608 33 2PX 0.11296 -0.07614 0.07675 0.04434 -0.00296 34 2PY -0.09555 0.03888 0.00698 -0.02136 -0.00678 35 2PZ -0.02447 0.02957 -0.04435 -0.00187 -0.00630 36 3S -0.05107 -0.00724 -0.00339 0.00615 0.00625 37 3PX 0.02618 -0.02688 0.03342 0.01917 -0.00074 38 3PY -0.01730 0.00859 0.00277 -0.00597 -0.00276 39 3PZ 0.00722 0.00469 -0.01836 -0.00293 -0.00319 40 4XX 0.00750 0.00228 0.00270 0.00575 0.00029 41 4YY -0.00649 0.00150 -0.00159 -0.00087 -0.00058 42 4ZZ 0.00132 -0.00198 -0.00107 -0.00570 -0.00001 43 4XY -0.00648 0.00248 -0.00028 -0.00268 0.00034 44 4XZ -0.00799 0.00487 -0.00382 0.00309 0.00008 45 4YZ 0.00299 -0.00233 0.00048 -0.00109 0.00011 46 4 C 1S 0.00839 -0.00318 0.00113 0.01128 -0.00015 47 2S -0.00538 -0.00003 -0.00899 -0.02178 -0.00052 48 2PX -0.02895 0.01282 -0.02070 -0.01342 -0.00066 49 2PY 0.00562 -0.00754 0.00153 -0.00294 0.00058 50 2PZ 0.00290 -0.00236 0.03506 0.01455 0.00025 51 3S 0.01168 -0.01145 -0.01493 -0.04492 -0.00042 52 3PX -0.01327 0.00631 -0.01215 -0.00041 -0.00070 53 3PY -0.01027 -0.00392 0.00264 -0.01612 0.00007 54 3PZ -0.00816 -0.00006 0.01373 0.00450 0.00068 55 4XX 0.00165 -0.00021 0.00175 0.00164 0.00003 56 4YY -0.00237 0.00038 0.00018 -0.00209 -0.00017 57 4ZZ 0.00058 -0.00050 -0.00081 0.00075 0.00029 58 4XY -0.00115 0.00051 -0.00074 -0.00043 -0.00002 59 4XZ -0.00419 0.00208 -0.00246 -0.00392 0.00008 60 4YZ -0.00018 -0.00085 0.00186 -0.00097 0.00009 61 5 C 1S 0.00367 0.00352 -0.00167 0.01063 0.00014 62 2S -0.01587 -0.00535 0.00777 -0.02544 -0.00021 63 2PX -0.00200 -0.01183 0.01016 -0.01572 -0.00002 64 2PY -0.01738 0.01509 -0.00491 0.00274 -0.00142 65 2PZ 0.05676 0.00186 -0.02801 0.05489 0.00026 66 3S -0.03272 -0.01324 0.01649 -0.05266 -0.00091 67 3PX -0.00127 -0.00143 0.00202 -0.00447 -0.00014 68 3PY -0.01654 0.01530 -0.00003 0.00960 -0.00101 69 3PZ 0.02783 0.00123 -0.01598 0.03003 -0.00012 70 4XX 0.00228 0.00015 -0.00076 0.00281 0.00005 71 4YY 0.00139 -0.00040 -0.00137 -0.00155 -0.00005 72 4ZZ -0.00255 0.00010 0.00190 -0.00051 0.00007 73 4XY -0.00070 0.00108 -0.00107 0.00064 -0.00003 74 4XZ -0.00021 -0.00075 0.00030 -0.00214 0.00001 75 4YZ -0.00021 -0.00007 0.00099 -0.00108 -0.00003 76 6 C 1S -0.00340 0.00480 -0.00154 -0.00268 -0.00006 77 2S -0.02546 0.00530 0.01621 -0.00364 0.00010 78 2PX 0.01045 -0.02065 -0.00046 -0.00743 0.00061 79 2PY -0.09584 0.00862 0.04641 -0.00385 0.00021 80 2PZ -0.01376 -0.00417 0.01241 -0.04001 -0.00022 81 3S -0.01997 0.01881 0.00444 0.00600 0.00019 82 3PX 0.00421 -0.00577 0.00585 -0.00485 0.00139 83 3PY -0.03607 0.00707 0.00693 0.00502 0.00028 84 3PZ -0.00107 -0.00999 0.00466 -0.02353 -0.00041 85 4XX -0.00189 0.00281 0.00083 0.00623 0.00001 86 4YY 0.00650 -0.00058 -0.00408 0.00015 -0.00019 87 4ZZ -0.00203 -0.00274 0.00184 -0.00616 0.00004 88 4XY 0.00230 -0.00051 -0.00190 0.00099 -0.00027 89 4XZ -0.00019 0.00283 0.00035 0.00441 0.00006 90 4YZ -0.00154 0.00103 0.00113 0.00023 0.00009 91 7 H 1S -0.04530 -0.00278 0.02016 0.00132 0.00136 92 2S -0.04362 -0.01103 0.03483 0.00406 0.00287 93 8 H 1S 0.11510 0.06150 0.04591 -0.03084 0.00470 94 2S 0.04513 0.05294 0.02969 -0.02559 0.00480 95 9 H 1S -0.06393 0.01711 0.00175 -0.00986 -0.00300 96 2S -0.05682 0.01816 -0.00304 -0.01095 -0.00465 97 10 H 1S -0.01809 0.00667 -0.00323 -0.01409 0.00021 98 2S -0.01879 0.01468 -0.00113 -0.00159 0.00100 99 11 H 1S 0.01513 -0.01064 0.00082 0.00122 0.00036 100 2S 0.01418 -0.00281 0.00167 0.01613 0.00065 101 12 H 1S 0.05756 -0.00350 -0.03076 0.00152 -0.00071 102 2S 0.05645 -0.00414 -0.03883 0.00253 -0.00118 103 13 C 1S 0.00294 -0.00201 0.00102 -0.00008 -0.00012 104 2S -0.00678 0.00403 -0.00317 0.00239 0.00039 105 2PX -0.01865 0.00882 -0.00790 0.00163 0.00061 106 2PY -0.02005 0.01206 -0.00372 -0.00664 0.00040 107 2PZ -0.00641 -0.00184 -0.00068 -0.00950 -0.00046 108 3S -0.00699 0.00409 -0.00692 -0.00106 0.00019 109 3PX -0.00144 0.00038 -0.00359 0.00087 -0.00003 110 3PY 0.00222 -0.00050 -0.00361 0.00040 0.00019 111 3PZ 0.00817 -0.00788 0.00247 -0.00581 -0.00064 112 4XX 0.00401 -0.00227 0.00132 -0.00007 -0.00015 113 4YY 0.00022 0.00060 -0.00003 0.00091 0.00010 114 4ZZ -0.00434 0.00182 -0.00098 -0.00083 0.00005 115 4XY -0.00107 0.00060 0.00137 0.00044 -0.00007 116 4XZ 0.00089 -0.00006 0.00039 0.00059 0.00003 117 4YZ 0.00368 -0.00207 0.00065 0.00190 -0.00008 118 14 C 1S 0.00538 -0.00568 -0.00375 -0.01052 -0.00013 119 2S -0.00631 0.01243 0.00582 0.02568 0.00010 120 2PX -0.04542 0.03235 0.01743 0.02688 0.00109 121 2PY -0.00585 -0.00069 -0.00083 -0.01612 -0.00105 122 2PZ -0.01965 0.01504 0.00315 0.01501 -0.00026 123 3S -0.02638 0.02541 0.02314 0.04378 0.00001 124 3PX -0.00510 0.00170 0.00530 0.00086 0.00043 125 3PY -0.00603 -0.00846 0.00403 -0.02020 -0.00103 126 3PZ -0.01421 0.00785 0.00979 0.00858 0.00051 127 4XX 0.00020 -0.00235 -0.00010 -0.00128 0.00000 128 4YY 0.00040 0.00179 -0.00105 0.00096 0.00002 129 4ZZ 0.00043 -0.00010 0.00091 -0.00024 0.00001 130 4XY -0.00082 -0.00030 -0.00037 -0.00141 0.00020 131 4XZ -0.00418 0.00265 0.00156 0.00184 0.00004 132 4YZ -0.00111 0.00044 0.00019 0.00045 0.00019 133 15 C 1S 0.01391 -0.01499 0.00639 -0.00338 -0.00162 134 2S -0.02868 0.03186 -0.01122 0.00869 0.00330 135 2PX -0.01711 0.01619 -0.02650 0.00481 0.00826 136 2PY -0.01149 0.00896 -0.00559 0.00852 0.00204 137 2PZ -0.02251 0.01669 -0.00820 -0.00701 0.00487 138 3S -0.01081 0.04877 -0.02561 0.03566 0.00348 139 3PX 0.00032 -0.00234 -0.00314 -0.00616 0.00265 140 3PY -0.01413 0.01140 0.00000 0.01438 0.00071 141 3PZ -0.00387 0.01214 -0.00338 0.00276 0.00228 142 4XX -0.00040 -0.00262 0.00208 -0.00248 0.00022 143 4YY -0.00059 0.00100 0.00002 0.00139 -0.00022 144 4ZZ 0.00212 0.00034 -0.00073 0.00166 -0.00017 145 4XY -0.00185 0.00106 -0.00145 -0.00085 0.00016 146 4XZ -0.00328 0.00253 -0.00303 0.00046 0.00045 147 4YZ 0.00043 -0.00067 -0.00007 -0.00134 0.00002 148 16 H 1S -0.01790 0.00644 -0.00456 -0.00457 0.00015 149 2S -0.03061 0.01432 -0.00635 -0.00248 0.00070 150 17 H 1S 0.00701 -0.00301 0.00241 0.00219 0.00078 151 2S 0.00374 -0.01070 0.00493 -0.01817 0.00116 152 18 H 1S 0.00527 0.00453 -0.00155 0.01347 -0.00133 153 2S 0.01677 -0.00797 0.00317 0.00183 -0.00193 154 19 H 1S 0.01972 -0.01022 0.00640 0.00016 -0.00056 155 2S 0.03084 -0.01774 0.00903 -0.00134 -0.00104 156 20 H 1S 0.02229 -0.01307 0.02350 0.01039 0.00038 157 2S 0.03303 -0.01582 0.02964 0.03485 -0.00001 158 21 H 1S 0.01201 0.00479 -0.01095 0.01842 0.00037 159 2S 0.00983 0.01522 -0.01482 0.03148 0.00050 160 22 O 1S -0.00456 0.00269 0.00246 0.00257 -0.00007 161 2S 0.01075 -0.00585 -0.00628 -0.00282 0.00028 162 2PX 0.03241 -0.02425 -0.01114 -0.02081 -0.00028 163 2PY 0.03315 -0.02396 -0.00974 0.01209 0.00006 164 2PZ 0.01259 0.00024 0.00282 -0.00827 -0.00002 165 3S 0.01975 -0.01763 -0.00825 -0.02366 -0.00008 166 3PX 0.02413 -0.01994 -0.00931 -0.02121 -0.00026 167 3PY 0.02710 -0.01928 -0.00640 0.00772 0.00001 168 3PZ 0.01212 0.00025 0.00106 -0.00435 -0.00004 169 4XX 0.00040 0.00060 0.00036 0.00162 0.00001 170 4YY 0.00063 -0.00033 -0.00046 0.00147 0.00002 171 4ZZ -0.00149 0.00097 0.00022 0.00038 0.00009 172 4XY 0.00155 -0.00125 -0.00061 -0.00090 -0.00006 173 4XZ -0.00052 0.00052 0.00009 0.00007 0.00000 174 4YZ 0.00026 0.00015 0.00008 0.00003 0.00004 175 23 O 1S -0.00220 0.00309 -0.00642 0.00144 0.00023 176 2S -0.00161 -0.00162 0.01458 -0.00138 -0.00044 177 2PX 0.04393 -0.02978 0.03403 0.00729 -0.00349 178 2PY 0.05523 -0.02881 0.00126 0.01497 0.00017 179 2PZ 0.07137 -0.03279 0.01416 0.02853 -0.00069 180 3S 0.01680 -0.02938 0.02592 -0.02048 -0.00066 181 3PX 0.03510 -0.02877 0.02475 -0.00024 -0.00246 182 3PY 0.03698 -0.01711 -0.00122 0.01222 0.00014 183 3PZ 0.05329 -0.02255 0.01261 0.02452 -0.00116 184 4XX -0.00013 0.00134 -0.00018 0.00130 0.00011 185 4YY -0.00358 0.00235 -0.00061 0.00019 0.00000 186 4ZZ -0.00016 0.00067 -0.00030 0.00134 -0.00002 187 4XY -0.00090 0.00077 -0.00127 0.00025 0.00017 188 4XZ 0.00119 -0.00052 -0.00004 0.00044 0.00005 189 4YZ -0.00219 0.00090 -0.00051 -0.00126 -0.00003 26 27 28 29 30 26 4YY 0.00088 27 4ZZ 0.00001 0.00081 28 4XY -0.00004 -0.00014 0.00146 29 4XZ 0.00032 0.00007 -0.00026 0.00054 30 4YZ 0.00001 0.00017 -0.00040 0.00005 0.00087 31 3 C 1S 0.00122 0.00009 0.00386 0.00267 -0.00200 32 2S -0.00297 -0.00022 -0.00691 -0.00543 0.00372 33 2PX -0.00350 -0.00026 -0.00738 -0.00547 0.00626 34 2PY 0.01117 -0.00015 -0.00305 0.00522 0.00158 35 2PZ 0.00190 0.00805 0.00644 -0.00392 0.00181 36 3S -0.00265 -0.00102 -0.00935 -0.00367 0.00351 37 3PX -0.00166 0.00085 -0.00372 -0.00209 0.00301 38 3PY 0.00413 0.00082 -0.00062 0.00151 0.00103 39 3PZ 0.00098 0.00313 0.00337 -0.00186 0.00132 40 4XX -0.00030 -0.00028 0.00008 -0.00013 -0.00056 41 4YY 0.00076 -0.00007 -0.00035 0.00037 0.00019 42 4ZZ -0.00023 0.00028 0.00057 -0.00008 0.00022 43 4XY -0.00001 0.00018 0.00027 0.00013 -0.00012 44 4XZ 0.00011 0.00018 -0.00004 0.00034 -0.00039 45 4YZ -0.00003 -0.00037 -0.00013 0.00014 0.00008 46 4 C 1S 0.00034 -0.00141 -0.00071 0.00061 -0.00069 47 2S -0.00114 0.00253 0.00162 -0.00154 0.00117 48 2PX -0.00128 0.00289 0.00094 -0.00039 0.00093 49 2PY -0.00073 0.00080 0.00169 -0.00115 0.00115 50 2PZ 0.00250 -0.00639 -0.00387 0.00691 -0.00302 51 3S -0.00226 0.00337 0.00309 -0.00193 0.00231 52 3PX -0.00046 0.00130 -0.00006 0.00002 0.00043 53 3PY 0.00015 0.00045 0.00168 -0.00031 0.00077 54 3PZ 0.00108 -0.00365 -0.00265 0.00331 -0.00139 55 4XX 0.00004 -0.00023 -0.00010 0.00020 -0.00014 56 4YY 0.00028 -0.00002 -0.00003 0.00016 0.00007 57 4ZZ -0.00026 0.00012 -0.00002 -0.00030 0.00009 58 4XY -0.00004 0.00010 0.00004 -0.00002 0.00006 59 4XZ 0.00005 0.00009 0.00032 0.00017 -0.00006 60 4YZ -0.00014 -0.00014 -0.00002 0.00015 -0.00013 61 5 C 1S -0.00015 -0.00040 -0.00001 -0.00006 -0.00026 62 2S 0.00033 0.00070 -0.00031 0.00022 0.00086 63 2PX -0.00053 0.00075 -0.00049 -0.00027 0.00047 64 2PY 0.00132 0.00016 -0.00034 0.00073 -0.00114 65 2PZ 0.00036 -0.00095 0.00106 -0.00001 -0.00028 66 3S 0.00145 0.00117 -0.00030 0.00060 0.00251 67 3PX -0.00009 0.00018 -0.00010 0.00004 -0.00025 68 3PY 0.00154 -0.00024 -0.00036 0.00089 -0.00138 69 3PZ 0.00037 -0.00058 0.00104 -0.00013 -0.00017 70 4XX 0.00002 -0.00007 0.00004 -0.00001 -0.00006 71 4YY -0.00007 0.00004 -0.00005 -0.00002 0.00013 72 4ZZ 0.00001 -0.00001 0.00007 0.00001 -0.00007 73 4XY -0.00001 0.00004 0.00002 0.00001 -0.00001 74 4XZ -0.00010 0.00006 -0.00020 0.00000 0.00029 75 4YZ 0.00006 -0.00016 -0.00025 0.00021 -0.00003 76 6 C 1S -0.00069 -0.00006 -0.00166 0.00000 0.00090 77 2S 0.00138 0.00017 0.00338 0.00022 -0.00191 78 2PX 0.00280 -0.00036 0.00805 -0.00067 -0.00511 79 2PY 0.00288 0.00006 0.00494 0.00000 -0.00270 80 2PZ -0.00157 0.00001 -0.00525 0.00070 0.00070 81 3S 0.00085 0.00012 0.00554 -0.00041 -0.00289 82 3PX 0.00052 -0.00002 0.00390 -0.00048 -0.00265 83 3PY 0.00067 0.00001 0.00265 -0.00044 -0.00133 84 3PZ -0.00027 -0.00050 -0.00240 0.00070 0.00079 85 4XX 0.00021 -0.00002 -0.00010 0.00001 -0.00034 86 4YY -0.00008 -0.00014 -0.00019 0.00005 0.00010 87 4ZZ -0.00003 0.00009 0.00004 0.00000 0.00037 88 4XY 0.00027 -0.00018 0.00022 0.00004 -0.00023 89 4XZ -0.00020 0.00003 -0.00034 0.00002 -0.00014 90 4YZ -0.00015 0.00014 -0.00025 -0.00005 -0.00008 91 7 H 1S 0.00145 0.00116 -0.00832 -0.00015 0.00416 92 2S -0.00152 0.00184 -0.00860 -0.00061 0.00421 93 8 H 1S -0.00243 -0.00320 0.01270 -0.00627 -0.00650 94 2S -0.00209 -0.00026 0.01187 -0.00422 -0.00597 95 9 H 1S 0.00670 -0.00057 -0.00499 0.00188 0.00258 96 2S 0.00698 -0.00099 -0.00307 0.00313 0.00153 97 10 H 1S -0.00052 0.00024 0.00058 0.00149 -0.00026 98 2S -0.00034 -0.00046 0.00055 0.00172 -0.00157 99 11 H 1S -0.00043 0.00040 -0.00003 -0.00044 0.00102 100 2S -0.00072 0.00031 -0.00055 -0.00062 0.00046 101 12 H 1S -0.00103 -0.00037 -0.00167 0.00023 0.00093 102 2S -0.00095 -0.00067 -0.00210 0.00028 0.00125 103 13 C 1S -0.00002 -0.00014 0.00006 -0.00009 0.00013 104 2S -0.00017 0.00022 -0.00016 0.00007 -0.00040 105 2PX -0.00036 0.00006 -0.00018 0.00032 -0.00049 106 2PY 0.00032 0.00037 0.00059 0.00040 -0.00057 107 2PZ 0.00010 0.00008 0.00028 -0.00012 0.00054 108 3S -0.00016 0.00015 -0.00005 0.00020 -0.00029 109 3PX 0.00001 -0.00008 -0.00008 0.00017 -0.00014 110 3PY 0.00008 0.00008 0.00047 0.00010 -0.00026 111 3PZ 0.00017 0.00041 0.00022 -0.00024 0.00057 112 4XX 0.00008 0.00009 0.00004 -0.00009 0.00006 113 4YY -0.00004 -0.00002 -0.00004 0.00007 -0.00004 114 4ZZ -0.00003 -0.00005 0.00001 0.00001 -0.00003 115 4XY 0.00004 0.00007 -0.00007 0.00000 0.00008 116 4XZ -0.00002 -0.00001 -0.00001 0.00000 -0.00002 117 4YZ 0.00001 0.00002 -0.00004 -0.00005 0.00011 118 14 C 1S -0.00005 -0.00009 0.00035 -0.00029 0.00006 119 2S 0.00029 0.00029 -0.00105 0.00037 -0.00002 120 2PX -0.00027 -0.00005 -0.00055 0.00065 0.00012 121 2PY 0.00149 -0.00034 0.00112 0.00098 0.00099 122 2PZ 0.00030 -0.00003 -0.00045 -0.00002 0.00067 123 3S 0.00145 -0.00047 -0.00361 0.00168 -0.00118 124 3PX -0.00008 0.00007 0.00050 0.00014 0.00057 125 3PY 0.00143 -0.00020 0.00084 0.00073 0.00109 126 3PZ -0.00016 0.00003 -0.00131 0.00020 0.00014 127 4XX 0.00009 -0.00002 0.00042 -0.00009 0.00000 128 4YY -0.00004 -0.00003 -0.00016 0.00008 -0.00003 129 4ZZ -0.00008 0.00005 -0.00020 -0.00003 -0.00006 130 4XY -0.00006 -0.00007 0.00012 0.00001 -0.00014 131 4XZ -0.00002 0.00000 -0.00013 0.00004 -0.00002 132 4YZ -0.00004 -0.00006 0.00005 0.00000 -0.00017 133 15 C 1S 0.00022 -0.00023 -0.00002 -0.00049 0.00119 134 2S -0.00083 -0.00033 0.00018 0.00157 -0.00256 135 2PX -0.00306 -0.00304 -0.00041 0.00165 -0.00365 136 2PY -0.00071 -0.00006 0.00016 0.00004 -0.00251 137 2PZ -0.00058 -0.00230 0.00035 -0.00002 -0.00258 138 3S -0.00180 0.00057 0.00105 0.00107 -0.00413 139 3PX -0.00114 -0.00099 0.00004 0.00105 -0.00065 140 3PY 0.00036 -0.00040 -0.00008 0.00060 -0.00207 141 3PZ -0.00045 -0.00031 0.00123 -0.00041 -0.00165 142 4XX -0.00023 -0.00019 -0.00025 -0.00019 0.00020 143 4YY 0.00029 -0.00004 -0.00007 0.00014 0.00000 144 4ZZ 0.00000 0.00031 0.00019 -0.00013 -0.00004 145 4XY 0.00010 -0.00009 -0.00012 0.00012 -0.00010 146 4XZ -0.00019 -0.00008 0.00001 -0.00002 -0.00023 147 4YZ 0.00011 -0.00006 -0.00002 0.00000 0.00003 148 16 H 1S -0.00010 -0.00016 0.00007 0.00008 -0.00005 149 2S -0.00022 -0.00071 -0.00004 0.00028 -0.00038 150 17 H 1S -0.00054 0.00009 -0.00067 -0.00002 -0.00092 151 2S -0.00083 0.00017 -0.00035 -0.00014 -0.00034 152 18 H 1S -0.00024 0.00179 0.00041 0.00013 -0.00001 153 2S -0.00024 0.00247 0.00143 -0.00097 0.00124 154 19 H 1S 0.00032 0.00024 0.00012 -0.00035 0.00030 155 2S 0.00053 0.00033 0.00022 -0.00047 0.00064 156 20 H 1S 0.00036 -0.00226 -0.00134 0.00097 -0.00062 157 2S 0.00021 -0.00238 -0.00304 0.00083 -0.00078 158 21 H 1S 0.00026 -0.00022 0.00120 -0.00016 -0.00044 159 2S 0.00025 -0.00027 0.00191 -0.00023 -0.00219 160 22 O 1S -0.00007 0.00004 -0.00036 0.00004 -0.00003 161 2S 0.00006 -0.00009 0.00070 -0.00009 -0.00015 162 2PX 0.00029 0.00035 0.00165 -0.00069 -0.00064 163 2PY -0.00041 -0.00023 0.00008 -0.00050 0.00003 164 2PZ -0.00012 0.00010 -0.00022 0.00028 -0.00060 165 3S 0.00036 0.00009 0.00299 -0.00029 0.00101 166 3PX 0.00019 0.00019 0.00179 -0.00054 -0.00017 167 3PY -0.00036 -0.00009 0.00024 -0.00050 0.00015 168 3PZ -0.00004 0.00010 -0.00025 0.00017 -0.00071 169 4XX -0.00002 0.00002 -0.00012 -0.00001 -0.00005 170 4YY -0.00003 -0.00001 -0.00007 0.00000 -0.00007 171 4ZZ -0.00005 -0.00001 -0.00007 0.00002 -0.00011 172 4XY 0.00006 0.00001 0.00009 -0.00002 0.00001 173 4XZ 0.00000 0.00000 -0.00001 0.00001 -0.00001 174 4YZ -0.00003 0.00000 -0.00001 0.00000 -0.00006 175 23 O 1S 0.00011 0.00011 0.00015 0.00008 -0.00035 176 2S -0.00010 0.00019 -0.00030 -0.00025 0.00056 177 2PX 0.00128 0.00175 -0.00039 -0.00157 0.00235 178 2PY -0.00049 -0.00080 0.00003 -0.00030 0.00055 179 2PZ 0.00063 0.00126 -0.00039 -0.00023 0.00100 180 3S -0.00047 -0.00072 -0.00104 0.00000 0.00266 181 3PX 0.00078 0.00101 -0.00047 -0.00090 0.00222 182 3PY -0.00037 -0.00043 0.00009 -0.00024 0.00028 183 3PZ 0.00068 0.00118 -0.00040 -0.00033 0.00080 184 4XX 0.00001 0.00002 0.00005 0.00001 -0.00018 185 4YY 0.00004 0.00006 -0.00002 0.00000 -0.00009 186 4ZZ -0.00003 0.00008 0.00001 -0.00005 -0.00003 187 4XY -0.00007 -0.00007 0.00002 0.00004 -0.00012 188 4XZ 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 189 4YZ 0.00001 -0.00005 0.00001 0.00001 0.00001 31 32 33 34 35 31 3 C 1S 2.05302 32 2S -0.05098 0.30960 33 2PX 0.00174 -0.00239 0.38960 34 2PY -0.00479 0.00151 0.00080 0.41077 35 2PZ 0.00055 0.00557 -0.00211 -0.00222 0.38511 36 3S -0.22034 0.29754 -0.02917 -0.00406 -0.03920 37 3PX 0.00087 0.00285 0.15942 0.00332 0.00384 38 3PY 0.02008 -0.00341 0.01139 0.15884 0.02148 39 3PZ 0.00295 -0.00338 0.01469 -0.00040 0.17057 40 4XX -0.01384 -0.00697 0.00129 -0.00956 -0.00981 41 4YY -0.01739 0.00095 0.00097 0.02307 0.00003 42 4ZZ -0.01367 -0.00693 -0.00189 -0.00955 0.00992 43 4XY -0.00011 0.00017 -0.01161 0.00131 0.00047 44 4XZ 0.00002 -0.00014 -0.01384 0.00038 -0.00123 45 4YZ -0.00001 -0.00023 0.00075 -0.00172 -0.01102 46 4 C 1S 0.01012 -0.01684 0.00443 0.02244 -0.05650 47 2S -0.01894 0.02796 -0.00994 -0.04261 0.11405 48 2PX -0.00256 0.00643 0.00828 -0.00574 0.01925 49 2PY -0.01807 0.03919 -0.00899 -0.02613 0.10246 50 2PZ 0.05794 -0.12441 0.02032 0.10189 -0.28238 51 3S 0.01394 0.00922 -0.01705 -0.07641 0.13173 52 3PX 0.00003 0.00119 0.00664 -0.00187 0.01078 53 3PY -0.00620 0.01202 -0.01039 0.00043 0.04928 54 3PZ 0.00650 -0.03462 -0.00020 0.04349 -0.14953 55 4XX 0.00211 -0.00482 0.00185 0.00118 -0.00734 56 4YY 0.00099 -0.00257 0.00041 0.00939 -0.00377 57 4ZZ -0.00507 0.00991 -0.00190 -0.00725 0.00545 58 4XY -0.00024 0.00038 0.00143 0.00041 0.00075 59 4XZ 0.00058 -0.00112 -0.01081 0.00071 -0.00132 60 4YZ 0.00352 -0.00668 0.00074 -0.00495 -0.00862 61 5 C 1S -0.00214 0.00469 -0.00148 -0.00943 0.00507 62 2S 0.00465 -0.01037 0.00355 0.01853 -0.01621 63 2PX -0.00006 -0.00039 -0.00076 0.00050 0.00012 64 2PY 0.00872 -0.02521 0.00268 0.03599 -0.03447 65 2PZ -0.00357 0.01853 -0.00311 -0.00997 0.02011 66 3S -0.00315 -0.01531 0.01060 0.07192 -0.01791 67 3PX -0.00014 -0.00095 -0.00808 0.00132 -0.00097 68 3PY 0.00489 -0.01712 0.00119 0.04885 -0.02824 69 3PZ 0.00047 0.01076 -0.00097 -0.00727 0.01771 70 4XX -0.00040 0.00114 -0.00029 -0.00053 0.00062 71 4YY -0.00056 0.00070 -0.00016 -0.00142 0.00163 72 4ZZ 0.00004 -0.00092 0.00019 0.00081 -0.00149 73 4XY -0.00003 0.00011 0.00004 -0.00029 0.00046 74 4XZ -0.00010 0.00023 0.00073 -0.00012 0.00051 75 4YZ 0.00133 -0.00308 0.00070 0.00425 -0.00859 76 6 C 1S -0.00528 0.00597 0.00157 -0.00885 0.00014 77 2S 0.00597 -0.02371 -0.00019 0.02928 -0.00562 78 2PX 0.00157 -0.00019 -0.04579 0.00215 0.00330 79 2PY 0.00885 -0.02928 -0.00215 0.02687 -0.00119 80 2PZ 0.00014 -0.00562 0.00330 0.00119 -0.04950 81 3S 0.03117 -0.01935 -0.02340 0.01287 0.02430 82 3PX 0.00012 -0.00011 -0.03202 0.00061 -0.00516 83 3PY 0.01189 -0.00134 -0.01695 -0.02342 0.01886 84 3PZ 0.00150 -0.00494 0.00700 0.00279 -0.02894 85 4XX -0.00025 -0.00065 -0.00009 0.00168 -0.00019 86 4YY -0.00120 0.00102 0.00013 -0.00181 -0.00021 87 4ZZ -0.00049 -0.00057 0.00052 0.00151 0.00001 88 4XY 0.00018 -0.00033 -0.00202 0.00015 0.00011 89 4XZ -0.00010 0.00010 0.00057 -0.00015 -0.00100 90 4YZ -0.00016 0.00014 0.00034 -0.00004 -0.00171 91 7 H 1S -0.00742 0.01688 0.03257 -0.01824 -0.01784 92 2S -0.01145 0.02096 0.06226 -0.03192 -0.03803 93 8 H 1S 0.01153 -0.02362 -0.04766 -0.00026 0.02427 94 2S 0.01520 -0.02315 -0.08514 -0.00753 0.04793 95 9 H 1S -0.05608 0.10544 0.00614 0.27037 -0.00557 96 2S -0.01377 0.02460 0.01040 0.24020 -0.01037 97 10 H 1S 0.00783 -0.02083 -0.01372 0.00094 -0.03020 98 2S 0.01102 -0.02467 -0.03171 0.00314 -0.05947 99 11 H 1S -0.00287 0.01063 0.00148 -0.00840 0.01856 100 2S -0.00446 0.01308 0.00368 -0.01818 0.02417 101 12 H 1S -0.00260 0.00916 -0.00055 -0.00785 0.00096 102 2S -0.00319 0.01548 -0.00352 -0.02260 0.00717 103 13 C 1S 0.00100 -0.00200 0.00442 0.00068 0.00208 104 2S -0.00220 0.00672 -0.01218 -0.00319 -0.00576 105 2PX -0.00277 0.00752 -0.01168 -0.00240 -0.00720 106 2PY -0.00135 0.00425 -0.01309 0.00410 0.00097 107 2PZ 0.00172 -0.00540 0.01088 0.00328 0.00648 108 3S -0.00413 0.00690 -0.02200 -0.00687 -0.00334 109 3PX -0.00130 0.00118 -0.00257 -0.00046 -0.00262 110 3PY -0.00028 0.00054 -0.00761 -0.00038 0.00308 111 3PZ 0.00346 -0.00715 0.01865 0.00517 0.01017 112 4XX 0.00092 -0.00128 0.00319 0.00065 0.00112 113 4YY 0.00025 -0.00027 -0.00019 0.00018 0.00031 114 4ZZ -0.00081 0.00119 -0.00249 -0.00090 -0.00087 115 4XY 0.00057 -0.00104 0.00284 0.00085 0.00068 116 4XZ 0.00010 -0.00014 -0.00024 -0.00038 0.00016 117 4YZ 0.00081 -0.00133 0.00278 0.00045 0.00110 118 14 C 1S -0.00238 0.00631 -0.00740 -0.01000 -0.00175 119 2S 0.00640 -0.01146 0.02171 0.01951 0.01102 120 2PX 0.00199 -0.00994 0.00635 0.00660 0.00417 121 2PY 0.01028 -0.02746 0.03213 0.03839 0.02274 122 2PZ 0.00352 -0.01015 0.01751 0.00662 0.00638 123 3S -0.00411 -0.02631 0.02824 0.08007 -0.03243 124 3PX 0.00009 -0.00476 0.00217 0.00339 0.00961 125 3PY 0.00453 -0.01911 0.02206 0.04770 0.00646 126 3PZ -0.00269 -0.00686 0.00806 0.00448 -0.01930 127 4XX -0.00029 0.00023 -0.00063 -0.00026 0.00036 128 4YY -0.00040 0.00039 -0.00089 -0.00089 -0.00093 129 4ZZ -0.00016 0.00041 0.00006 -0.00015 -0.00068 130 4XY -0.00091 0.00179 -0.00519 -0.00369 -0.00338 131 4XZ 0.00020 -0.00108 0.00088 0.00075 -0.00019 132 4YZ -0.00101 0.00190 -0.00521 -0.00246 -0.00303 133 15 C 1S 0.01024 -0.02008 0.05362 0.02236 0.02902 134 2S -0.02111 0.03066 -0.11407 -0.04273 -0.06649 135 2PX -0.04498 0.08938 -0.18317 -0.08834 -0.12829 136 2PY -0.02025 0.04300 -0.10342 -0.02774 -0.05755 137 2PZ -0.03711 0.07392 -0.15683 -0.05676 -0.08309 138 3S 0.01901 0.01533 -0.11849 -0.07240 -0.02479 139 3PX 0.00045 0.00968 -0.05462 -0.03283 -0.06168 140 3PY -0.00603 0.00739 -0.04706 0.00814 -0.03750 141 3PZ -0.00139 0.02340 -0.06789 -0.02491 -0.01505 142 4XX -0.00364 0.00640 0.00358 -0.00504 -0.00845 143 4YY 0.00106 -0.00310 0.00380 0.01019 0.00227 144 4ZZ 0.00054 -0.00136 0.00075 -0.00087 0.01064 145 4XY -0.00298 0.00535 -0.00620 0.00490 -0.00476 146 4XZ -0.00473 0.00874 -0.01162 -0.00542 -0.00047 147 4YZ -0.00182 0.00327 -0.00347 0.00328 -0.00086 148 16 H 1S -0.00263 0.00342 -0.00733 -0.00240 -0.00378 149 2S -0.00628 0.00862 -0.01906 -0.00556 -0.01307 150 17 H 1S -0.00372 0.01040 -0.01864 -0.00922 -0.01491 151 2S -0.00583 0.01238 -0.02702 -0.01838 -0.02503 152 18 H 1S 0.01136 -0.02360 0.02778 0.00189 0.03538 153 2S 0.01650 -0.02758 0.05159 0.00208 0.07632 154 19 H 1S 0.00319 -0.00506 0.01153 0.00224 0.00446 155 2S 0.00610 -0.01071 0.02666 0.00645 0.00899 156 20 H 1S 0.00688 -0.01982 0.01692 0.00046 -0.02874 157 2S 0.01274 -0.02778 0.05550 0.00578 -0.05086 158 21 H 1S -0.00240 0.00977 -0.00444 -0.00824 0.01573 159 2S -0.00391 0.01187 -0.01816 -0.01599 0.02062 160 22 O 1S -0.00022 -0.00072 0.00074 0.00064 -0.00149 161 2S -0.00067 0.00267 -0.00541 -0.00318 -0.00102 162 2PX -0.00124 0.00965 -0.01138 -0.00835 -0.00300 163 2PY -0.00127 0.00629 -0.00717 -0.00979 -0.00509 164 2PZ 0.00288 -0.00309 0.00684 0.00819 0.00371 165 3S 0.00556 -0.00209 0.00439 -0.00246 0.02789 166 3PX 0.00001 0.00788 -0.01031 -0.00859 0.00453 167 3PY -0.00023 0.00470 -0.00195 -0.00993 -0.00075 168 3PZ 0.00202 -0.00095 0.00364 0.00675 0.00220 169 4XX 0.00006 -0.00003 0.00011 -0.00047 -0.00057 170 4YY -0.00039 0.00048 -0.00091 -0.00040 -0.00150 171 4ZZ -0.00063 0.00065 -0.00220 -0.00102 -0.00190 172 4XY 0.00037 -0.00034 0.00084 0.00087 0.00090 173 4XZ 0.00008 -0.00016 0.00018 0.00024 0.00024 174 4YZ -0.00009 0.00037 -0.00078 -0.00053 -0.00052 175 23 O 1S -0.00203 0.00615 -0.01184 0.00081 0.00126 176 2S 0.00429 -0.01160 0.02482 -0.00260 -0.00004 177 2PX 0.01889 -0.03389 0.07598 0.01341 0.01502 178 2PY 0.00489 -0.01136 0.01306 -0.00477 0.01076 179 2PZ 0.01755 -0.02290 0.04771 0.01895 0.02327 180 3S 0.00654 -0.02604 0.06851 -0.00157 -0.02390 181 3PX 0.01342 -0.02771 0.06538 0.00956 0.00437 182 3PY 0.00392 -0.00753 0.00806 -0.00475 0.01460 183 3PZ 0.01573 -0.02261 0.04747 0.02044 0.02716 184 4XX -0.00087 0.00151 -0.00648 -0.00171 -0.00163 185 4YY -0.00059 0.00149 -0.00095 0.00124 0.00029 186 4ZZ 0.00030 0.00004 0.00123 0.00018 0.00329 187 4XY -0.00077 0.00184 -0.00410 -0.00094 -0.00072 188 4XZ -0.00011 0.00076 -0.00110 -0.00026 -0.00010 189 4YZ -0.00038 0.00040 -0.00050 0.00043 0.00005 36 37 38 39 40 36 3S 0.37845 37 3PX -0.01024 0.07330 38 3PY -0.04100 0.00763 0.08221 39 3PZ -0.03791 0.00695 0.01547 0.08421 40 4XX -0.00643 0.00039 -0.00322 -0.00395 0.00139 41 4YY 0.00360 0.00041 0.00798 0.00021 -0.00065 42 4ZZ -0.00764 -0.00070 -0.00270 0.00421 -0.00002 43 4XY 0.00086 -0.00396 0.00024 -0.00011 -0.00011 44 4XZ 0.00048 -0.00485 -0.00012 -0.00109 0.00009 45 4YZ 0.00092 0.00000 -0.00147 -0.00384 0.00028 46 4 C 1S -0.00154 0.00097 0.00992 -0.01140 0.00217 47 2S 0.00834 -0.00149 -0.01700 0.03225 -0.00521 48 2PX -0.00508 0.01573 0.00181 0.01404 -0.00162 49 2PY 0.02466 -0.00436 -0.01204 0.05588 -0.00080 50 2PZ -0.10022 0.00523 0.02273 -0.12381 0.00813 51 3S -0.02290 -0.00299 -0.01733 0.03952 -0.00479 52 3PX -0.00491 0.00781 0.00116 0.00766 -0.00075 53 3PY 0.01336 -0.00458 -0.00612 0.02473 -0.00152 54 3PZ 0.00043 -0.00195 -0.00292 -0.06954 0.00315 55 4XX -0.00480 0.00056 -0.00004 -0.00297 0.00042 56 4YY -0.00180 0.00012 0.00368 -0.00170 -0.00022 57 4ZZ 0.00954 -0.00058 -0.00264 0.00262 -0.00009 58 4XY -0.00007 0.00156 0.00029 0.00069 -0.00008 59 4XZ -0.00112 -0.00378 0.00018 -0.00062 -0.00008 60 4YZ -0.00490 0.00008 -0.00346 -0.00433 0.00036 61 5 C 1S 0.00532 -0.00032 -0.00550 0.00372 0.00062 62 2S -0.00624 -0.00056 0.00892 -0.00950 -0.00137 63 2PX 0.00387 -0.01604 -0.00070 -0.00428 -0.00078 64 2PY -0.02349 0.00447 0.01229 -0.03367 -0.00214 65 2PZ -0.01350 0.00114 0.02857 0.02332 0.00283 66 3S -0.01040 0.00190 0.02970 -0.01137 -0.00294 67 3PX 0.00354 -0.01089 -0.00077 -0.00295 -0.00017 68 3PY -0.01282 0.00240 0.01603 -0.02066 -0.00097 69 3PZ -0.00766 0.00082 0.01103 0.01621 0.00097 70 4XX 0.00001 -0.00001 0.00105 0.00138 0.00022 71 4YY 0.00025 0.00008 -0.00025 -0.00021 -0.00021 72 4ZZ 0.00021 0.00000 -0.00109 -0.00064 0.00004 73 4XY -0.00037 0.00093 0.00000 0.00051 0.00001 74 4XZ 0.00059 0.00016 -0.00013 0.00005 -0.00010 75 4YZ -0.00178 0.00015 0.00073 -0.00420 0.00013 76 6 C 1S 0.03117 0.00012 -0.01189 0.00150 -0.00025 77 2S -0.01935 -0.00011 0.00134 -0.00494 -0.00065 78 2PX -0.02340 -0.03202 0.01695 0.00700 -0.00009 79 2PY -0.01287 -0.00061 -0.02342 -0.00279 -0.00168 80 2PZ 0.02430 -0.00516 -0.01886 -0.02894 -0.00019 81 3S -0.01566 -0.00974 -0.01099 0.00484 -0.00139 82 3PX -0.00974 -0.01998 0.00698 -0.00090 0.00051 83 3PY 0.01099 -0.00698 -0.02660 0.00651 -0.00104 84 3PZ 0.00484 -0.00090 -0.00651 -0.01158 -0.00044 85 4XX -0.00139 0.00051 0.00104 -0.00044 0.00030 86 4YY 0.00013 -0.00013 0.00047 0.00022 -0.00003 87 4ZZ -0.00035 -0.00012 0.00061 0.00022 -0.00019 88 4XY -0.00063 -0.00198 0.00036 0.00003 0.00005 89 4XZ 0.00131 -0.00002 -0.00063 -0.00098 0.00021 90 4YZ 0.00103 0.00014 -0.00024 -0.00191 0.00006 91 7 H 1S 0.03415 0.02742 -0.00583 -0.01561 0.00071 92 2S 0.04065 0.03878 -0.01541 -0.02428 0.00142 93 8 H 1S -0.04966 -0.02254 0.00604 0.01016 0.00463 94 2S -0.04539 -0.03500 0.00408 0.01862 0.00244 95 9 H 1S 0.10704 0.00531 0.09927 -0.00378 -0.00892 96 2S 0.03217 0.00446 0.08314 -0.00320 -0.00724 97 10 H 1S -0.02657 0.00098 -0.00532 -0.01489 0.00032 98 2S -0.02594 -0.00695 -0.00407 -0.02414 0.00230 99 11 H 1S 0.00359 -0.00743 0.00738 0.01370 0.00034 100 2S 0.00871 -0.00382 0.00011 0.01439 0.00088 101 12 H 1S -0.00023 -0.00107 0.01398 0.00189 0.00036 102 2S 0.01087 -0.00229 0.00502 0.00619 -0.00030 103 13 C 1S -0.00480 0.00088 0.00019 0.00156 0.00009 104 2S 0.00642 -0.00152 0.00288 -0.00785 0.00002 105 2PX 0.02039 0.00007 -0.00081 -0.01694 -0.00104 106 2PY -0.00063 0.00361 0.01088 -0.00208 -0.00139 107 2PZ 0.00950 0.00743 -0.01140 0.00711 -0.00035 108 3S 0.00701 -0.00630 0.00115 -0.00685 -0.00026 109 3PX -0.00086 0.00034 0.00387 -0.00561 -0.00031 110 3PY -0.01403 -0.00278 0.00627 0.00199 -0.00076 111 3PZ -0.02270 0.00890 0.00784 0.01129 0.00016 112 4XX -0.00779 0.00181 0.00355 0.00160 0.00042 113 4YY -0.00237 -0.00084 0.00081 0.00133 -0.00024 114 4ZZ 0.01021 -0.00073 -0.00481 -0.00256 -0.00013 115 4XY -0.00315 0.00208 0.00166 0.00090 0.00020 116 4XZ -0.00188 -0.00041 0.00024 0.00116 0.00001 117 4YZ -0.00756 0.00060 0.00197 0.00177 0.00019 118 14 C 1S 0.00233 -0.00348 -0.00226 -0.00298 -0.00021 119 2S -0.01535 0.01150 0.00949 0.00837 0.00012 120 2PX 0.00758 0.01143 -0.01436 0.00807 -0.00008 121 2PY -0.04319 0.02550 0.01142 0.03358 -0.00321 122 2PZ -0.01990 0.02760 -0.00953 0.00083 -0.00018 123 3S -0.01393 0.00706 0.02115 -0.00867 0.00126 124 3PX -0.00921 0.00133 0.00218 0.00907 -0.00056 125 3PY -0.02662 0.00970 0.01495 0.01360 -0.00268 126 3PZ -0.00874 0.01256 -0.00274 -0.00974 0.00127 127 4XX -0.00081 -0.00061 -0.00042 -0.00082 -0.00011 128 4YY 0.00016 0.00088 -0.00021 0.00074 0.00014 129 4ZZ 0.00103 -0.00112 0.00049 -0.00085 0.00007 130 4XY 0.00207 -0.00235 -0.00196 -0.00145 -0.00002 131 4XZ 0.00209 0.00072 -0.00216 -0.00011 0.00002 132 4YZ 0.00392 -0.00295 -0.00154 -0.00177 0.00020 133 15 C 1S 0.00640 0.00508 0.00309 0.00884 -0.00318 134 2S 0.01242 -0.02567 -0.01527 -0.02322 0.00579 135 2PX 0.09418 -0.08173 -0.04107 -0.05837 -0.00090 136 2PY 0.04000 -0.05126 -0.00883 -0.04555 0.00450 137 2PZ 0.11475 -0.06660 -0.03992 -0.04220 0.00538 138 3S -0.02575 -0.01992 -0.00961 -0.00274 0.00595 139 3PX -0.01105 -0.02162 -0.00476 -0.02077 0.00149 140 3PY 0.01135 -0.02588 -0.00222 -0.02534 0.00190 141 3PZ 0.02304 -0.02626 -0.00796 -0.00800 0.00224 142 4XX 0.01625 0.00095 -0.00595 -0.00586 0.00029 143 4YY -0.00384 0.00108 0.00386 0.00211 -0.00043 144 4ZZ -0.00985 0.00051 0.00375 0.00529 -0.00010 145 4XY 0.00495 -0.00192 0.00288 -0.00309 -0.00026 146 4XZ 0.01341 -0.00509 -0.00450 -0.00153 -0.00048 147 4YZ 0.00371 -0.00266 0.00127 0.00011 0.00000 148 16 H 1S 0.03665 0.00040 -0.01846 -0.00783 -0.00056 149 2S 0.07214 -0.00583 -0.03548 -0.01816 -0.00108 150 17 H 1S 0.02114 -0.02172 0.00348 -0.01051 0.00128 151 2S 0.02089 -0.02243 -0.00042 -0.01568 0.00122 152 18 H 1S -0.07310 0.02042 0.02074 0.01841 0.00004 153 2S -0.08666 0.02622 0.02719 0.03750 -0.00148 154 19 H 1S -0.03253 0.00390 0.01339 0.01039 0.00145 155 2S -0.05522 0.00999 0.02334 0.01635 0.00177 156 20 H 1S -0.01812 -0.00083 -0.00726 -0.01905 0.00173 157 2S -0.03705 0.01363 0.00098 -0.01976 0.00364 158 21 H 1S -0.00126 0.00594 0.00742 0.01668 0.00118 159 2S 0.00481 -0.00041 0.00200 0.01737 0.00161 160 22 O 1S 0.00876 -0.00107 -0.00286 -0.00217 0.00047 161 2S -0.01801 0.00052 0.00530 0.00079 -0.00084 162 2PX -0.01628 -0.00529 0.01814 -0.00941 0.00012 163 2PY -0.01153 -0.01863 0.00217 -0.01402 0.00032 164 2PZ -0.01844 0.00492 0.01790 0.01238 -0.00062 165 3S -0.04320 0.00507 0.01235 0.02560 -0.00318 166 3PX -0.00836 -0.00586 0.01120 -0.00237 -0.00051 167 3PY -0.01168 -0.01248 0.00208 -0.00715 0.00029 168 3PZ -0.01352 0.00171 0.01499 0.00820 -0.00036 169 4XX -0.00091 0.00019 0.00018 -0.00035 0.00017 170 4YY 0.00052 -0.00087 -0.00001 -0.00185 0.00010 171 4ZZ 0.00329 -0.00131 -0.00143 -0.00130 0.00010 172 4XY -0.00169 0.00045 0.00112 0.00031 -0.00008 173 4XZ -0.00036 0.00051 0.00010 0.00020 -0.00002 174 4YZ -0.00028 -0.00028 0.00033 -0.00009 0.00002 175 23 O 1S -0.00405 0.00322 0.00834 -0.00402 -0.00104 176 2S 0.01466 -0.00574 -0.01966 0.00778 0.00235 177 2PX -0.12513 0.04440 0.04531 0.02494 0.01076 178 2PY -0.05008 -0.02772 -0.00733 0.03232 -0.00123 179 2PZ -0.21446 0.01863 0.09367 0.05240 0.00197 180 3S 0.00250 0.00006 -0.02562 0.00990 0.00141 181 3PX -0.09743 0.03414 0.03515 0.01633 0.00644 182 3PY -0.03513 -0.01826 -0.00399 0.02439 -0.00126 183 3PZ -0.16081 0.01920 0.06943 0.04287 0.00192 184 4XX -0.00116 -0.00230 0.00022 -0.00027 0.00046 185 4YY 0.00436 0.00155 0.00065 -0.00205 -0.00005 186 4ZZ -0.00061 0.00063 0.00019 0.00114 -0.00018 187 4XY 0.00471 -0.00314 -0.00187 -0.00099 -0.00040 188 4XZ -0.00140 -0.00070 0.00108 0.00023 -0.00002 189 4YZ 0.00702 -0.00014 -0.00289 -0.00123 -0.00014 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00073 0.00144 43 4XY 0.00004 0.00004 0.00068 44 4XZ -0.00003 -0.00005 0.00035 0.00116 45 4YZ -0.00010 -0.00018 -0.00004 -0.00004 0.00068 46 4 C 1S 0.00162 -0.00584 -0.00023 0.00064 0.00324 47 2S -0.00335 0.01041 0.00056 -0.00120 -0.00626 48 2PX -0.00026 0.00164 -0.00121 0.01120 -0.00072 49 2PY -0.00794 0.00795 -0.00036 -0.00055 0.00528 50 2PZ 0.00261 -0.00376 -0.00089 0.00120 0.00933 51 3S -0.00625 0.01306 0.00059 -0.00183 -0.00695 52 3PX -0.00001 0.00067 -0.00089 0.00531 -0.00035 53 3PY -0.00293 0.00418 0.00010 -0.00031 0.00230 54 3PZ 0.00193 -0.00290 -0.00003 0.00061 0.00509 55 4XX -0.00025 0.00015 -0.00008 -0.00008 0.00047 56 4YY 0.00082 -0.00048 0.00006 -0.00002 -0.00017 57 4ZZ -0.00042 0.00005 0.00004 0.00012 0.00003 58 4XY 0.00004 0.00003 -0.00004 0.00040 -0.00003 59 4XZ -0.00002 0.00016 0.00033 0.00084 0.00003 60 4YZ -0.00041 0.00022 -0.00004 -0.00002 0.00026 61 5 C 1S -0.00136 0.00006 -0.00011 0.00029 0.00116 62 2S 0.00286 -0.00053 0.00034 -0.00067 -0.00208 63 2PX 0.00007 0.00065 -0.00006 -0.00101 0.00003 64 2PY 0.00709 -0.00336 0.00059 0.00031 -0.00762 65 2PZ -0.00089 -0.00030 -0.00023 0.00133 0.00135 66 3S 0.00531 -0.00075 0.00012 -0.00147 -0.00257 67 3PX 0.00016 0.00007 0.00001 -0.00016 0.00003 68 3PY 0.00516 -0.00311 0.00032 0.00067 -0.00327 69 3PZ -0.00009 -0.00063 -0.00009 0.00072 0.00068 70 4XX -0.00016 -0.00003 -0.00002 0.00008 0.00027 71 4YY 0.00004 0.00026 0.00004 -0.00006 -0.00032 72 4ZZ -0.00008 -0.00005 0.00000 -0.00001 0.00020 73 4XY -0.00003 0.00001 -0.00006 0.00038 -0.00002 74 4XZ -0.00001 0.00010 0.00001 -0.00012 0.00002 75 4YZ 0.00016 -0.00013 -0.00002 0.00000 0.00022 76 6 C 1S -0.00120 -0.00049 -0.00018 -0.00010 0.00016 77 2S 0.00102 -0.00057 0.00033 0.00010 -0.00014 78 2PX 0.00013 0.00052 0.00202 0.00057 -0.00034 79 2PY 0.00181 -0.00151 0.00015 0.00015 -0.00004 80 2PZ -0.00021 0.00001 -0.00011 -0.00100 0.00171 81 3S 0.00013 -0.00035 0.00063 0.00131 -0.00103 82 3PX -0.00013 -0.00012 0.00198 -0.00002 -0.00014 83 3PY -0.00047 -0.00061 0.00036 0.00063 -0.00024 84 3PZ 0.00022 0.00022 -0.00003 -0.00098 0.00191 85 4XX -0.00003 -0.00019 -0.00005 0.00021 -0.00006 86 4YY 0.00019 -0.00005 -0.00002 -0.00002 0.00000 87 4ZZ -0.00005 0.00031 0.00001 -0.00020 0.00008 88 4XY 0.00002 -0.00001 -0.00024 0.00008 -0.00001 89 4XZ -0.00002 -0.00020 -0.00008 0.00011 -0.00002 90 4YZ 0.00000 -0.00008 -0.00001 0.00002 -0.00029 91 7 H 1S -0.00239 0.00034 0.00108 -0.00053 -0.00044 92 2S -0.00326 0.00000 0.00039 -0.00162 0.00014 93 8 H 1S -0.00418 0.00250 0.00349 -0.00128 -0.00187 94 2S -0.00410 0.00328 0.00492 0.00132 -0.00276 95 9 H 1S 0.01706 -0.00935 0.00076 -0.00008 -0.00108 96 2S 0.01612 -0.00794 0.00068 -0.00028 -0.00071 97 10 H 1S -0.00285 0.00511 -0.00019 0.00623 0.00201 98 2S -0.00229 0.00172 0.00050 0.00676 0.00310 99 11 H 1S -0.00104 0.00095 -0.00011 -0.00101 0.00122 100 2S -0.00192 0.00083 -0.00012 -0.00109 0.00120 101 12 H 1S 0.00021 0.00029 0.00010 -0.00003 -0.00014 102 2S 0.00091 -0.00033 0.00029 -0.00005 -0.00013 103 13 C 1S 0.00026 -0.00019 0.00015 -0.00021 0.00023 104 2S -0.00071 0.00060 -0.00053 0.00085 -0.00051 105 2PX -0.00003 0.00125 -0.00041 0.00087 -0.00017 106 2PY 0.00053 0.00094 0.00063 0.00055 -0.00003 107 2PZ 0.00085 -0.00045 0.00033 -0.00018 0.00028 108 3S -0.00116 0.00104 -0.00071 0.00142 -0.00060 109 3PX -0.00013 0.00070 -0.00059 0.00001 -0.00027 110 3PY -0.00020 0.00087 0.00011 0.00047 -0.00008 111 3PZ 0.00052 0.00008 -0.00024 -0.00048 -0.00010 112 4XX -0.00008 -0.00008 -0.00011 -0.00021 -0.00009 113 4YY 0.00011 0.00007 0.00010 0.00004 0.00007 114 4ZZ 0.00001 -0.00006 0.00008 0.00011 0.00002 115 4XY 0.00004 -0.00009 -0.00003 -0.00011 -0.00001 116 4XZ -0.00005 -0.00002 0.00002 0.00002 0.00000 117 4YZ -0.00009 -0.00006 -0.00013 -0.00003 -0.00003 118 14 C 1S -0.00124 0.00096 -0.00086 -0.00014 -0.00058 119 2S 0.00281 -0.00190 0.00139 0.00012 0.00089 120 2PX 0.00096 -0.00180 0.00102 0.00105 0.00069 121 2PY 0.00725 -0.00216 0.00615 -0.00108 0.00369 122 2PZ 0.00077 -0.00130 0.00030 0.00023 0.00034 123 3S 0.00599 -0.00530 0.00177 0.00006 0.00194 124 3PX 0.00016 0.00045 0.00035 -0.00038 0.00038 125 3PY 0.00467 -0.00092 0.00220 -0.00102 0.00146 126 3PZ 0.00007 -0.00120 0.00043 0.00014 0.00046 127 4XX -0.00020 0.00018 -0.00021 -0.00004 -0.00011 128 4YY 0.00014 -0.00013 0.00034 0.00020 0.00021 129 4ZZ -0.00018 0.00012 -0.00022 -0.00007 -0.00018 130 4XY -0.00020 0.00004 0.00014 0.00016 0.00013 131 4XZ 0.00010 -0.00022 0.00008 0.00005 0.00005 132 4YZ -0.00008 -0.00023 0.00017 0.00009 0.00005 133 15 C 1S 0.00110 -0.00072 -0.00265 -0.00468 -0.00177 134 2S -0.00312 -0.00006 0.00572 0.00943 0.00359 135 2PX -0.00441 -0.00088 0.00554 0.00819 0.00449 136 2PY -0.00806 0.00251 -0.00403 0.00622 -0.00264 137 2PZ -0.00084 -0.00863 0.00616 0.00150 0.00257 138 3S -0.00524 0.00101 0.00602 0.01040 0.00241 139 3PX -0.00252 0.00042 0.00176 0.00321 0.00253 140 3PY -0.00212 -0.00007 -0.00159 0.00354 -0.00081 141 3PZ -0.00104 -0.00283 0.00280 0.00110 0.00016 142 4XX -0.00024 -0.00036 -0.00027 -0.00045 0.00017 143 4YY 0.00088 -0.00036 0.00017 -0.00016 0.00006 144 4ZZ -0.00038 0.00067 -0.00027 0.00015 -0.00048 145 4XY 0.00030 -0.00016 0.00018 0.00025 0.00008 146 4XZ -0.00016 0.00004 0.00038 0.00046 0.00004 147 4YZ 0.00026 -0.00036 0.00013 -0.00011 0.00002 148 16 H 1S 0.00024 -0.00021 0.00027 0.00046 0.00020 149 2S 0.00048 -0.00082 0.00098 0.00052 0.00064 150 17 H 1S -0.00131 0.00023 -0.00084 0.00026 -0.00059 151 2S -0.00220 0.00092 -0.00058 -0.00003 -0.00056 152 18 H 1S -0.00317 0.00628 -0.00255 0.00376 -0.00160 153 2S -0.00284 0.00664 -0.00326 0.00045 -0.00314 154 19 H 1S -0.00049 -0.00037 -0.00042 -0.00077 -0.00033 155 2S -0.00019 -0.00024 -0.00079 -0.00167 -0.00041 156 20 H 1S -0.00268 0.00338 -0.00026 -0.00696 0.00211 157 2S -0.00177 -0.00003 -0.00177 -0.00636 0.00316 158 21 H 1S -0.00108 0.00021 -0.00004 0.00143 0.00106 159 2S -0.00164 0.00010 0.00017 0.00275 0.00103 160 22 O 1S 0.00003 -0.00029 0.00005 0.00007 -0.00002 161 2S -0.00033 0.00055 -0.00022 0.00014 0.00000 162 2PX -0.00164 0.00261 -0.00161 -0.00053 -0.00111 163 2PY -0.00187 0.00145 -0.00191 0.00071 -0.00077 164 2PZ 0.00108 0.00098 0.00033 -0.00077 -0.00003 165 3S 0.00028 0.00222 0.00046 -0.00081 0.00043 166 3PX -0.00123 0.00236 -0.00107 -0.00051 -0.00076 167 3PY -0.00164 0.00124 -0.00159 0.00035 -0.00062 168 3PZ 0.00077 0.00068 0.00020 -0.00050 -0.00014 169 4XX -0.00009 -0.00007 -0.00007 0.00004 -0.00006 170 4YY -0.00008 -0.00001 -0.00008 0.00009 -0.00005 171 4ZZ -0.00009 -0.00006 0.00003 0.00010 -0.00002 172 4XY 0.00013 0.00004 0.00004 -0.00008 0.00002 173 4XZ 0.00001 0.00002 0.00001 0.00001 0.00000 174 4YZ -0.00007 0.00006 -0.00004 0.00003 -0.00004 175 23 O 1S -0.00004 0.00024 0.00008 0.00037 -0.00030 176 2S 0.00011 -0.00052 -0.00045 -0.00080 0.00033 177 2PX -0.00230 -0.00259 -0.00319 -0.00269 -0.00129 178 2PY -0.00009 -0.00015 -0.00002 0.00018 0.00070 179 2PZ -0.00015 0.00050 -0.00149 -0.00089 -0.00040 180 3S 0.00112 -0.00066 -0.00097 -0.00331 0.00233 181 3PX -0.00149 -0.00103 -0.00273 -0.00254 -0.00051 182 3PY 0.00008 0.00012 0.00018 0.00006 0.00031 183 3PZ 0.00006 0.00027 -0.00146 -0.00085 -0.00070 184 4XX -0.00024 -0.00014 0.00015 0.00037 -0.00002 185 4YY 0.00010 -0.00004 -0.00001 0.00003 -0.00012 186 4ZZ -0.00006 0.00017 -0.00011 0.00005 -0.00017 187 4XY -0.00008 0.00017 -0.00001 0.00018 -0.00004 188 4XZ 0.00002 -0.00011 0.00003 -0.00012 -0.00001 189 4YZ 0.00012 -0.00004 0.00010 -0.00003 0.00004 46 47 48 49 50 46 4 C 1S 2.05154 47 2S -0.05380 0.30601 48 2PX 0.00053 0.00079 0.41274 49 2PY -0.00222 0.00186 -0.00172 0.38133 50 2PZ -0.00315 0.00327 0.00172 0.00898 0.38502 51 3S -0.18745 0.28605 -0.00721 -0.00473 -0.03196 52 3PX 0.00179 -0.00203 0.18596 -0.00107 -0.00059 53 3PY 0.00057 0.00364 0.00090 0.17518 0.00424 54 3PZ 0.00137 0.00353 -0.00238 0.00504 0.18469 55 4XX -0.01814 0.00082 -0.00300 0.01098 0.01519 56 4YY -0.01548 -0.00521 0.00013 -0.01559 -0.00009 57 4ZZ -0.01597 -0.00412 0.00292 0.00820 -0.01088 58 4XY 0.00009 -0.00008 0.01564 -0.00041 0.00017 59 4XZ -0.00031 0.00081 0.01919 0.00008 0.00269 60 4YZ -0.00174 0.00351 0.00024 0.00150 0.01115 61 5 C 1S 0.01066 -0.02008 -0.00120 0.06233 0.00422 62 2S -0.02008 0.03140 0.00255 -0.12705 -0.00788 63 2PX -0.00120 0.00255 0.00006 0.00102 -0.00478 64 2PY -0.06233 0.12705 -0.00101 -0.31593 0.00513 65 2PZ 0.00422 -0.00788 -0.00478 -0.00513 0.01506 66 3S 0.00322 0.01291 0.00777 -0.12945 -0.00819 67 3PX -0.00003 0.00043 -0.00239 0.00093 -0.00033 68 3PY -0.01352 0.03982 -0.00038 -0.14923 0.01852 69 3PZ 0.00384 -0.00888 -0.00254 -0.00397 -0.00368 70 4XX 0.00233 -0.00541 -0.00023 0.00731 0.00085 71 4YY -0.00690 0.01191 0.00027 -0.00849 0.00021 72 4ZZ 0.00200 -0.00471 -0.00005 0.00824 0.00152 73 4XY 0.00008 -0.00020 0.01158 0.00019 0.00041 74 4XZ -0.00016 0.00034 -0.00027 -0.00014 -0.00080 75 4YZ -0.00032 0.00028 0.00023 0.00024 0.01042 76 6 C 1S -0.00214 0.00465 -0.00006 -0.00872 -0.00357 77 2S 0.00469 -0.01037 -0.00039 0.02521 0.01853 78 2PX -0.00148 0.00355 -0.00076 -0.00268 -0.00311 79 2PY 0.00943 -0.01853 -0.00050 0.03599 0.00997 80 2PZ 0.00507 -0.01621 0.00012 0.03447 0.02011 81 3S 0.00532 -0.00624 0.00387 0.02349 -0.01349 82 3PX -0.00032 -0.00056 -0.01604 -0.00447 0.00114 83 3PY 0.00550 -0.00892 0.00071 0.01229 -0.02857 84 3PZ 0.00372 -0.00950 -0.00428 0.03367 0.02332 85 4XX 0.00062 -0.00137 -0.00078 0.00214 0.00283 86 4YY -0.00136 0.00286 0.00007 -0.00709 -0.00089 87 4ZZ 0.00006 -0.00053 0.00065 0.00336 -0.00030 88 4XY 0.00011 -0.00034 0.00006 0.00059 0.00023 89 4XZ 0.00029 -0.00067 -0.00101 -0.00031 0.00133 90 4YZ -0.00116 0.00208 -0.00003 -0.00762 -0.00135 91 7 H 1S -0.00050 0.00019 -0.00053 -0.00082 -0.00093 92 2S 0.00037 -0.00331 -0.00451 0.00098 0.01011 93 8 H 1S -0.00260 0.00725 0.00100 0.00568 -0.01911 94 2S -0.00310 0.01100 0.01246 0.01171 -0.04003 95 9 H 1S 0.00909 -0.01898 -0.00246 -0.02699 0.02324 96 2S 0.00932 -0.01884 -0.00452 -0.05316 0.04899 97 10 H 1S -0.05379 0.10515 0.21288 0.08998 0.13578 98 2S -0.00797 0.02497 0.18943 0.07453 0.12241 99 11 H 1S 0.00759 -0.01871 -0.01962 0.02873 -0.01318 100 2S 0.00902 -0.01932 -0.03850 0.05198 -0.01488 101 12 H 1S -0.00704 0.01404 0.00053 -0.03512 -0.00452 102 2S -0.00832 0.01802 0.00081 -0.05861 -0.02083 103 13 C 1S -0.00064 0.00116 -0.00367 -0.00058 0.00152 104 2S 0.00102 -0.00334 0.00931 0.00137 -0.00372 105 2PX 0.00114 -0.00363 0.00726 0.00246 -0.00523 106 2PY -0.00043 -0.00062 0.00354 0.00084 -0.00544 107 2PZ 0.00374 -0.00582 0.01951 -0.00419 -0.00575 108 3S 0.00329 -0.00303 0.01429 0.00401 -0.00880 109 3PX -0.00009 0.00185 -0.00644 -0.00252 -0.00192 110 3PY -0.00148 0.00201 -0.00331 0.00147 -0.00475 111 3PZ 0.00235 -0.00368 0.01754 -0.00409 -0.00656 112 4XX -0.00041 0.00011 -0.00094 -0.00068 0.00045 113 4YY -0.00015 0.00022 -0.00034 -0.00006 -0.00025 114 4ZZ 0.00019 -0.00016 0.00054 0.00030 -0.00039 115 4XY 0.00011 -0.00062 0.00002 -0.00012 0.00032 116 4XZ -0.00014 0.00016 -0.00065 -0.00007 -0.00009 117 4YZ 0.00022 -0.00049 0.00040 -0.00011 0.00008 118 14 C 1S -0.00254 0.00516 0.00064 -0.00226 -0.00841 119 2S 0.00511 -0.00791 -0.00110 0.00497 0.01280 120 2PX 0.00529 -0.00885 -0.00325 0.01220 0.01227 121 2PY 0.00294 -0.00333 0.00437 -0.00713 0.01374 122 2PZ 0.00464 -0.00797 -0.00133 0.00988 0.01074 123 3S 0.01061 -0.02803 -0.01369 0.00770 0.07535 124 3PX 0.00088 -0.00070 -0.00976 0.01480 0.00178 125 3PY 0.00138 -0.00296 0.01170 -0.00238 0.01711 126 3PZ 0.00265 -0.00991 -0.00498 -0.00088 0.02152 127 4XX -0.00001 0.00018 0.00051 0.00120 -0.00062 128 4YY -0.00008 0.00016 0.00038 -0.00175 0.00114 129 4ZZ -0.00039 0.00068 -0.00089 0.00040 -0.00082 130 4XY 0.00011 -0.00030 0.00045 0.00058 0.00040 131 4XZ 0.00041 -0.00083 -0.00047 0.00101 0.00100 132 4YZ 0.00004 -0.00051 0.00030 -0.00080 0.00098 133 15 C 1S -0.00252 0.00418 -0.00564 0.00049 -0.00706 134 2S 0.00448 -0.01311 0.01409 -0.00286 0.02462 135 2PX 0.00659 -0.01392 0.01377 -0.00060 0.03286 136 2PY 0.00022 -0.00381 0.00828 0.00486 0.00019 137 2PZ 0.00917 -0.02288 0.01352 -0.00695 0.03368 138 3S 0.00941 -0.00791 0.03808 0.00495 0.00342 139 3PX 0.00457 -0.01120 0.02610 0.00609 0.03777 140 3PY 0.00157 -0.00727 0.01737 0.00227 0.02395 141 3PZ 0.00822 -0.00764 0.01312 -0.00356 0.00081 142 4XX 0.00029 -0.00099 0.00000 -0.00016 0.00318 143 4YY 0.00036 -0.00105 0.00056 -0.00135 0.00310 144 4ZZ -0.00178 0.00299 -0.00149 0.00182 -0.00939 145 4XY 0.00018 -0.00057 0.00014 -0.00097 0.00220 146 4XZ -0.00067 0.00157 -0.00056 0.00150 -0.00523 147 4YZ 0.00021 -0.00060 0.00067 0.00010 0.00060 148 16 H 1S 0.00271 -0.00429 0.00927 0.00113 -0.00209 149 2S 0.00032 -0.00010 -0.00786 0.00089 0.00571 150 17 H 1S -0.00103 0.00054 -0.00092 -0.00127 -0.00031 151 2S -0.00251 0.00183 0.00307 -0.00293 -0.00209 152 18 H 1S -0.00604 0.01228 -0.00312 0.00864 -0.03153 153 2S -0.00814 0.02022 -0.01076 0.01127 -0.06317 154 19 H 1S -0.00121 0.00159 -0.00483 -0.00151 0.00278 155 2S -0.00199 0.00330 -0.01081 -0.00551 0.00283 156 20 H 1S -0.05361 0.10273 -0.22733 0.09236 0.10882 157 2S -0.00534 0.01862 -0.19541 0.07468 0.09651 158 21 H 1S 0.00908 -0.02192 0.01957 0.02899 -0.00456 159 2S 0.01100 -0.02277 0.03717 0.05133 -0.00346 160 22 O 1S 0.00050 -0.00106 -0.00045 -0.00007 0.00155 161 2S -0.00045 0.00165 0.00026 -0.00151 -0.00181 162 2PX -0.00323 0.00574 0.00130 0.00212 -0.00837 163 2PY -0.00002 -0.00013 0.00392 0.00488 -0.00491 164 2PZ -0.00297 0.00627 -0.00736 -0.00102 0.00100 165 3S -0.00525 0.00948 0.00525 0.00708 -0.02017 166 3PX -0.00337 0.00719 0.00247 0.00426 -0.01230 167 3PY -0.00097 0.00043 0.00451 0.00433 -0.00614 168 3PZ -0.00312 0.00532 -0.00679 -0.00244 0.00042 169 4XX 0.00037 -0.00011 -0.00076 -0.00031 0.00054 170 4YY 0.00025 -0.00027 0.00011 -0.00063 0.00053 171 4ZZ 0.00034 -0.00018 -0.00017 -0.00072 0.00035 172 4XY -0.00008 0.00012 0.00019 -0.00016 -0.00024 173 4XZ 0.00001 0.00004 -0.00022 0.00024 -0.00001 174 4YZ -0.00017 0.00013 0.00002 -0.00010 -0.00015 175 23 O 1S -0.00080 0.00139 -0.00323 0.00141 -0.00342 176 2S 0.00236 -0.00288 0.00725 -0.00426 0.00369 177 2PX 0.00477 -0.01637 0.01334 -0.00541 0.01496 178 2PY 0.00076 0.00279 0.00521 -0.00520 -0.00420 179 2PZ 0.00315 -0.01363 0.02165 -0.00598 -0.00499 180 3S 0.00079 -0.00735 0.01564 -0.00269 0.03213 181 3PX 0.00183 -0.01118 0.00753 -0.00185 0.01572 182 3PY 0.00015 0.00355 -0.00122 -0.00367 -0.00976 183 3PZ 0.00136 -0.00827 0.01352 -0.00504 -0.00631 184 4XX 0.00034 -0.00064 0.00069 -0.00068 0.00005 185 4YY 0.00021 -0.00013 0.00032 -0.00041 -0.00077 186 4ZZ -0.00008 0.00099 -0.00103 0.00009 -0.00314 187 4XY -0.00015 0.00074 -0.00038 0.00052 -0.00116 188 4XZ -0.00016 0.00003 -0.00121 0.00018 0.00013 189 4YZ -0.00019 0.00071 -0.00138 0.00037 0.00027 51 52 53 54 55 51 3S 0.30554 52 3PX -0.00640 0.08490 53 3PY -0.00286 -0.00019 0.08706 54 3PZ -0.01988 -0.00269 0.00457 0.09967 55 4XX 0.00073 -0.00138 0.00469 0.00707 0.00112 56 4YY -0.00444 0.00008 -0.00627 -0.00038 -0.00039 57 4ZZ -0.00219 0.00130 0.00328 -0.00452 -0.00008 58 4XY -0.00055 0.00709 -0.00008 0.00001 -0.00012 59 4XZ 0.00068 0.00842 0.00039 0.00131 -0.00008 60 4YZ 0.00290 -0.00002 0.00109 0.00560 0.00052 61 5 C 1S 0.00322 -0.00003 0.01352 0.00384 0.00233 62 2S 0.01291 0.00043 -0.03982 -0.00888 -0.00541 63 2PX 0.00777 -0.00239 0.00038 -0.00254 -0.00023 64 2PY 0.12945 -0.00093 -0.14923 0.00397 -0.00731 65 2PZ -0.00819 -0.00033 -0.01852 -0.00368 0.00085 66 3S -0.00341 0.00255 -0.03486 -0.01118 -0.00602 67 3PX 0.00255 -0.00241 0.00017 0.00080 -0.00001 68 3PY 0.03486 -0.00017 -0.06860 0.01071 -0.00307 69 3PZ -0.01118 0.00080 -0.01071 -0.00840 -0.00005 70 4XX -0.00602 -0.00001 0.00307 -0.00005 0.00021 71 4YY 0.01302 0.00002 -0.00467 0.00039 -0.00011 72 4ZZ -0.00546 -0.00007 0.00445 0.00108 0.00026 73 4XY -0.00073 0.00535 0.00016 0.00008 -0.00006 74 4XZ 0.00077 -0.00008 -0.00001 -0.00052 -0.00004 75 4YZ 0.00034 0.00003 -0.00012 0.00538 0.00042 76 6 C 1S -0.00315 -0.00014 -0.00489 0.00047 -0.00040 77 2S -0.01531 -0.00095 0.01712 0.01076 0.00114 78 2PX 0.01060 -0.00808 -0.00119 -0.00097 -0.00029 79 2PY -0.07192 -0.00132 0.04885 0.00727 0.00053 80 2PZ -0.01791 -0.00097 0.02824 0.01771 0.00062 81 3S -0.01040 0.00354 0.01282 -0.00766 0.00001 82 3PX 0.00190 -0.01089 -0.00240 0.00082 -0.00001 83 3PY -0.02970 0.00077 0.01603 -0.01103 -0.00105 84 3PZ -0.01137 -0.00295 0.02066 0.01621 0.00138 85 4XX -0.00294 -0.00017 0.00097 0.00097 0.00022 86 4YY 0.00531 0.00016 -0.00516 -0.00009 -0.00016 87 4ZZ -0.00075 0.00007 0.00311 -0.00063 -0.00003 88 4XY -0.00012 -0.00001 0.00032 0.00009 0.00002 89 4XZ -0.00147 -0.00016 -0.00067 0.00072 0.00008 90 4YZ 0.00257 -0.00003 -0.00327 -0.00068 -0.00027 91 7 H 1S 0.00352 -0.00005 -0.00209 -0.00133 0.00014 92 2S -0.00192 -0.00191 -0.00099 0.00537 0.00067 93 8 H 1S 0.01577 -0.00584 0.00705 -0.01689 -0.00031 94 2S 0.01985 0.00004 0.01064 -0.02657 -0.00121 95 9 H 1S -0.05106 -0.00103 -0.00612 0.01940 -0.00157 96 2S -0.04960 -0.00110 -0.01689 0.02846 -0.00084 97 10 H 1S 0.08381 0.09417 0.04360 0.06521 0.00670 98 2S 0.00631 0.08410 0.03492 0.05816 0.00550 99 11 H 1S -0.02322 -0.00925 0.01579 -0.01223 -0.00028 100 2S -0.02113 -0.01704 0.02203 -0.01044 0.00098 101 12 H 1S 0.04544 0.00092 -0.03582 -0.00186 -0.00063 102 2S 0.04396 0.00110 -0.04595 -0.00676 -0.00190 103 13 C 1S 0.00170 -0.00193 0.00077 0.00097 -0.00017 104 2S 0.00158 0.00337 -0.00100 -0.00472 -0.00004 105 2PX 0.00306 0.00263 0.00070 -0.00591 0.00015 106 2PY 0.01254 -0.00063 -0.00263 -0.00781 -0.00029 107 2PZ -0.02456 0.00959 -0.00623 0.00035 0.00041 108 3S 0.00279 0.00664 0.00136 -0.00688 -0.00024 109 3PX 0.00636 -0.00290 -0.00145 -0.00427 0.00006 110 3PY 0.00634 -0.00018 -0.00116 -0.00870 -0.00010 111 3PZ -0.00635 0.00769 -0.00491 -0.00732 -0.00006 112 4XX 0.00189 -0.00058 -0.00053 -0.00108 0.00002 113 4YY -0.00038 -0.00013 -0.00026 -0.00071 -0.00002 114 4ZZ -0.00167 0.00036 0.00062 0.00193 0.00000 115 4XY 0.00030 -0.00023 -0.00115 -0.00124 0.00006 116 4XZ -0.00071 -0.00018 -0.00028 -0.00028 0.00001 117 4YZ -0.00090 0.00072 -0.00105 -0.00235 0.00004 118 14 C 1S 0.01212 0.00064 0.00023 -0.00436 -0.00040 119 2S -0.02538 0.00237 0.00148 0.00709 0.00088 120 2PX -0.03598 -0.00085 0.00802 0.01061 0.00102 121 2PY -0.02521 -0.00024 -0.00449 0.01296 0.00032 122 2PZ -0.02213 0.00396 0.01031 0.00345 0.00080 123 3S -0.06842 -0.00218 0.00421 0.03903 0.00331 124 3PX -0.00768 -0.00456 0.00924 0.00105 0.00055 125 3PY -0.01691 0.00526 0.00242 0.00939 0.00029 126 3PZ -0.01556 -0.00104 0.00143 0.00964 0.00093 127 4XX 0.00087 0.00049 0.00086 -0.00143 -0.00002 128 4YY 0.00021 -0.00004 -0.00179 0.00120 0.00003 129 4ZZ 0.00134 -0.00056 0.00069 -0.00027 -0.00003 130 4XY -0.00072 0.00003 0.00055 0.00060 -0.00001 131 4XZ -0.00303 -0.00007 0.00053 0.00098 0.00007 132 4YZ -0.00134 -0.00017 -0.00055 0.00117 0.00000 133 15 C 1S 0.00447 -0.00604 0.00022 -0.00565 -0.00053 134 2S -0.01030 0.00660 -0.00457 0.01452 0.00085 135 2PX -0.02581 0.00753 -0.00470 0.02602 0.00028 136 2PY 0.01598 0.00785 0.00631 -0.01043 -0.00025 137 2PZ -0.04223 -0.00416 -0.01280 0.04169 0.00051 138 3S 0.00633 0.01684 -0.00971 -0.00182 0.00051 139 3PX -0.00982 0.01165 -0.00145 0.01280 0.00131 140 3PY -0.01164 0.01117 0.00520 0.00756 0.00066 141 3PZ -0.01091 0.00196 -0.00669 0.00530 -0.00026 142 4XX -0.00147 -0.00071 0.00059 0.00499 0.00007 143 4YY -0.00392 0.00051 -0.00061 0.00147 0.00006 144 4ZZ 0.00587 -0.00011 0.00040 -0.00792 -0.00023 145 4XY 0.00044 -0.00018 -0.00049 0.00130 -0.00003 146 4XZ 0.00037 -0.00013 0.00120 -0.00015 -0.00024 147 4YZ -0.00161 -0.00006 -0.00046 0.00087 -0.00001 148 16 H 1S -0.01646 0.00455 -0.00083 0.00555 0.00036 149 2S -0.01819 -0.00277 0.00193 0.01797 0.00049 150 17 H 1S 0.00605 -0.00231 -0.00204 0.00205 -0.00011 151 2S 0.01345 -0.00220 0.00021 0.00176 -0.00042 152 18 H 1S 0.03360 0.00592 0.00717 -0.03760 -0.00052 153 2S 0.04506 0.00118 0.00786 -0.05672 -0.00156 154 19 H 1S 0.00666 -0.00259 -0.00143 -0.00265 -0.00005 155 2S 0.01122 -0.00550 -0.00421 -0.00702 0.00001 156 20 H 1S 0.09099 -0.10332 0.04144 0.05390 0.00913 157 2S 0.00720 -0.08627 0.02891 0.04086 0.00779 158 21 H 1S -0.03357 0.01022 0.01687 -0.00680 -0.00017 159 2S -0.03141 0.01689 0.02325 -0.00101 0.00084 160 22 O 1S -0.00237 0.00065 0.00036 0.00204 0.00012 161 2S 0.00620 -0.00232 -0.00186 -0.00469 -0.00040 162 2PX 0.02778 0.00097 0.00899 -0.00509 -0.00037 163 2PY 0.00449 0.01059 0.00445 -0.01502 -0.00005 164 2PZ 0.00663 -0.00940 0.00997 0.01363 0.00004 165 3S 0.01570 -0.00198 0.00169 -0.01650 -0.00096 166 3PX 0.02331 0.00046 0.00918 -0.00465 -0.00054 167 3PY 0.00470 0.00836 0.00267 -0.01313 -0.00008 168 3PZ 0.00766 -0.00724 0.00574 0.00909 -0.00005 169 4XX -0.00028 -0.00015 -0.00008 0.00017 0.00002 170 4YY 0.00030 0.00043 -0.00036 -0.00033 0.00001 171 4ZZ -0.00069 -0.00013 -0.00037 0.00081 0.00000 172 4XY 0.00041 0.00019 0.00025 -0.00015 -0.00001 173 4XZ 0.00000 -0.00011 0.00041 0.00011 0.00001 174 4YZ 0.00011 -0.00018 0.00027 0.00020 0.00001 175 23 O 1S 0.00970 -0.00212 0.00153 -0.00243 -0.00020 176 2S -0.01960 0.00503 -0.00342 0.00453 0.00030 177 2PX 0.00139 0.00324 -0.01696 -0.02305 0.00164 178 2PY -0.03635 0.01463 -0.00682 -0.01199 0.00000 179 2PZ 0.00331 0.01377 -0.03239 -0.06822 0.00069 180 3S -0.03685 0.00945 -0.00214 0.01997 0.00134 181 3PX 0.00374 0.00200 -0.01119 -0.01717 0.00136 182 3PY -0.02136 0.00794 -0.00536 -0.01245 -0.00021 183 3PZ 0.00367 0.00933 -0.02287 -0.05033 0.00044 184 4XX -0.00052 0.00032 -0.00076 -0.00045 -0.00001 185 4YY 0.00197 -0.00048 0.00020 0.00040 -0.00008 186 4ZZ 0.00101 -0.00013 0.00011 -0.00203 -0.00009 187 4XY -0.00013 0.00021 0.00086 0.00019 -0.00009 188 4XZ 0.00012 -0.00067 -0.00042 -0.00048 0.00002 189 4YZ 0.00009 -0.00075 0.00133 0.00262 -0.00003 56 57 58 59 60 56 4YY 0.00123 57 4ZZ -0.00030 0.00093 58 4XY 0.00003 0.00010 0.00093 59 4XZ 0.00002 0.00008 0.00071 0.00129 60 4YZ -0.00023 -0.00035 0.00001 0.00011 0.00085 61 5 C 1S -0.00690 0.00200 -0.00008 -0.00016 0.00032 62 2S 0.01191 -0.00471 0.00020 0.00034 -0.00028 63 2PX 0.00027 -0.00005 -0.01158 -0.00027 -0.00023 64 2PY 0.00849 -0.00824 0.00019 0.00014 0.00024 65 2PZ 0.00021 0.00152 -0.00041 -0.00080 -0.01042 66 3S 0.01302 -0.00546 0.00073 0.00077 -0.00034 67 3PX 0.00002 -0.00006 -0.00535 -0.00008 -0.00003 68 3PY 0.00467 -0.00445 0.00016 0.00001 -0.00012 69 3PZ 0.00039 0.00108 -0.00008 -0.00052 -0.00538 70 4XX -0.00011 0.00026 0.00006 -0.00004 -0.00042 71 4YY -0.00003 -0.00024 0.00002 0.00005 0.00008 72 4ZZ -0.00024 0.00015 -0.00009 0.00001 0.00033 73 4XY -0.00002 0.00009 0.00087 0.00055 0.00002 74 4XZ 0.00005 0.00001 -0.00055 0.00000 -0.00010 75 4YZ -0.00008 -0.00033 0.00002 0.00010 0.00056 76 6 C 1S -0.00056 0.00004 0.00003 -0.00010 -0.00133 77 2S 0.00070 -0.00092 -0.00011 0.00023 0.00308 78 2PX -0.00016 0.00019 -0.00004 0.00073 -0.00070 79 2PY 0.00142 -0.00081 -0.00029 0.00012 0.00425 80 2PZ 0.00163 -0.00149 -0.00046 0.00051 0.00859 81 3S 0.00025 0.00021 0.00037 0.00059 0.00178 82 3PX 0.00008 0.00000 -0.00093 0.00016 -0.00015 83 3PY 0.00025 0.00109 0.00000 0.00013 0.00073 84 3PZ -0.00021 -0.00064 -0.00051 0.00005 0.00420 85 4XX -0.00021 0.00004 -0.00001 -0.00010 -0.00013 86 4YY 0.00004 -0.00008 0.00003 -0.00001 -0.00016 87 4ZZ 0.00026 -0.00005 -0.00001 0.00010 0.00013 88 4XY -0.00004 0.00000 -0.00006 -0.00001 -0.00002 89 4XZ -0.00006 -0.00001 -0.00038 -0.00012 0.00000 90 4YZ 0.00032 -0.00020 -0.00002 -0.00002 0.00022 91 7 H 1S -0.00039 0.00058 0.00010 -0.00067 0.00091 92 2S -0.00066 0.00055 -0.00030 -0.00159 0.00212 93 8 H 1S 0.00003 0.00002 0.00005 0.00225 -0.00044 94 2S -0.00033 0.00090 0.00053 0.00341 -0.00114 95 9 H 1S 0.00623 -0.00180 0.00042 -0.00017 -0.00552 96 2S 0.00688 -0.00434 0.00031 -0.00005 -0.00303 97 10 H 1S -0.00521 -0.00128 0.00846 0.01175 0.00603 98 2S -0.00370 -0.00039 0.00804 0.01094 0.00493 99 11 H 1S 0.00233 0.00096 -0.00680 -0.00135 -0.00413 100 2S -0.00083 0.00191 -0.00691 -0.00245 -0.00366 101 12 H 1S -0.00006 -0.00017 0.00023 0.00003 -0.00184 102 2S 0.00051 0.00002 0.00030 -0.00004 -0.00262 103 13 C 1S 0.00003 -0.00012 -0.00015 -0.00038 -0.00004 104 2S -0.00040 0.00034 0.00010 0.00079 0.00002 105 2PX -0.00046 0.00035 0.00023 0.00074 -0.00001 106 2PY 0.00016 0.00019 0.00027 0.00068 -0.00035 107 2PZ 0.00018 -0.00026 0.00081 0.00079 -0.00024 108 3S -0.00048 0.00055 0.00010 0.00115 0.00009 109 3PX -0.00009 -0.00014 -0.00005 -0.00019 0.00001 110 3PY -0.00003 0.00012 -0.00025 -0.00001 -0.00026 111 3PZ 0.00012 -0.00028 0.00037 0.00054 -0.00024 112 4XX -0.00002 -0.00007 -0.00004 -0.00005 -0.00001 113 4YY 0.00003 -0.00002 -0.00003 -0.00002 -0.00001 114 4ZZ 0.00002 0.00007 0.00007 0.00004 0.00003 115 4XY 0.00003 -0.00006 0.00001 -0.00001 0.00001 116 4XZ 0.00000 -0.00001 -0.00002 -0.00004 0.00000 117 4YZ 0.00003 -0.00004 0.00002 -0.00004 0.00000 118 14 C 1S -0.00006 0.00030 0.00003 0.00011 -0.00002 119 2S 0.00013 -0.00025 -0.00029 -0.00049 -0.00056 120 2PX -0.00019 0.00009 -0.00067 -0.00029 -0.00052 121 2PY 0.00199 -0.00154 0.00138 0.00024 -0.00022 122 2PZ -0.00049 0.00025 -0.00049 -0.00004 -0.00076 123 3S 0.00113 -0.00232 -0.00141 -0.00085 0.00095 124 3PX -0.00048 0.00021 -0.00122 -0.00041 -0.00097 125 3PY 0.00169 -0.00147 0.00141 0.00061 0.00042 126 3PZ -0.00012 -0.00034 -0.00060 -0.00001 0.00055 127 4XX -0.00003 0.00008 0.00001 0.00003 -0.00008 128 4YY 0.00001 -0.00002 0.00003 0.00005 -0.00008 129 4ZZ -0.00002 -0.00005 -0.00003 -0.00007 0.00025 130 4XY -0.00006 0.00010 0.00000 0.00016 0.00015 131 4XZ 0.00006 -0.00004 0.00001 -0.00005 0.00018 132 4YZ -0.00004 0.00008 0.00002 0.00019 0.00011 133 15 C 1S 0.00025 -0.00113 -0.00004 -0.00155 -0.00003 134 2S -0.00103 0.00132 0.00040 0.00369 0.00064 135 2PX -0.00194 0.00396 -0.00010 0.00562 0.00163 136 2PY -0.00151 0.00163 -0.00071 0.00218 0.00060 137 2PZ -0.00195 0.00335 0.00013 0.00700 0.00119 138 3S -0.00251 0.00233 0.00153 0.00449 -0.00120 139 3PX -0.00087 0.00060 0.00096 0.00332 0.00162 140 3PY -0.00023 -0.00002 0.00048 0.00173 0.00108 141 3PZ -0.00102 0.00157 0.00041 0.00322 -0.00033 142 4XX -0.00012 0.00018 0.00000 -0.00005 0.00018 143 4YY 0.00030 -0.00025 0.00005 -0.00004 -0.00012 144 4ZZ -0.00008 0.00008 -0.00008 -0.00022 -0.00024 145 4XY 0.00010 0.00004 0.00002 0.00019 -0.00006 146 4XZ -0.00015 0.00045 -0.00003 0.00016 -0.00014 147 4YZ 0.00004 0.00005 0.00003 0.00020 -0.00005 148 16 H 1S -0.00009 0.00017 0.00055 0.00060 0.00000 149 2S 0.00014 0.00023 0.00042 -0.00009 0.00018 150 17 H 1S -0.00025 0.00013 -0.00016 0.00018 0.00108 151 2S -0.00023 0.00016 0.00018 0.00096 0.00207 152 18 H 1S -0.00001 -0.00062 -0.00025 -0.00241 -0.00090 153 2S -0.00003 -0.00030 -0.00062 -0.00308 -0.00170 154 19 H 1S 0.00002 -0.00027 -0.00026 -0.00040 -0.00002 155 2S 0.00015 -0.00071 -0.00033 -0.00090 -0.00011 156 20 H 1S -0.00542 -0.00381 -0.00923 -0.01026 0.00491 157 2S -0.00373 -0.00295 -0.00850 -0.01027 0.00367 158 21 H 1S 0.00189 0.00116 0.00703 0.00089 -0.00308 159 2S -0.00132 0.00229 0.00672 0.00175 -0.00264 160 22 O 1S -0.00006 -0.00009 0.00015 0.00003 0.00019 161 2S -0.00001 0.00011 -0.00039 -0.00008 -0.00022 162 2PX -0.00118 0.00060 -0.00054 0.00051 -0.00070 163 2PY -0.00062 0.00073 0.00015 0.00026 -0.00001 164 2PZ -0.00082 -0.00058 -0.00119 -0.00039 -0.00032 165 3S 0.00016 0.00036 -0.00035 -0.00008 -0.00159 166 3PX -0.00086 0.00060 -0.00027 0.00043 -0.00076 167 3PY -0.00053 0.00064 0.00001 0.00015 -0.00024 168 3PZ -0.00052 -0.00044 -0.00087 -0.00040 -0.00019 169 4XX -0.00005 0.00000 -0.00008 -0.00005 0.00002 170 4YY -0.00002 0.00002 -0.00001 0.00003 0.00005 171 4ZZ 0.00000 0.00000 0.00002 0.00003 0.00011 172 4XY 0.00000 -0.00001 0.00002 0.00002 -0.00006 173 4XZ -0.00001 -0.00001 0.00002 -0.00001 -0.00001 174 4YZ -0.00006 0.00001 -0.00006 0.00002 0.00000 175 23 O 1S -0.00008 0.00034 -0.00011 0.00006 -0.00013 176 2S 0.00015 -0.00067 0.00024 -0.00004 0.00014 177 2PX -0.00041 -0.00167 0.00036 0.00008 0.00038 178 2PY 0.00056 -0.00028 0.00015 -0.00056 -0.00040 179 2PZ 0.00017 -0.00101 0.00055 0.00108 -0.00079 180 3S 0.00073 -0.00166 0.00055 -0.00030 0.00159 181 3PX -0.00012 -0.00143 0.00016 -0.00028 0.00069 182 3PY 0.00035 -0.00008 0.00000 -0.00063 -0.00052 183 3PZ 0.00029 -0.00102 0.00038 0.00017 -0.00075 184 4XX -0.00006 0.00008 0.00000 0.00022 -0.00001 185 4YY 0.00000 0.00005 0.00002 0.00004 -0.00005 186 4ZZ 0.00000 0.00002 -0.00003 -0.00017 -0.00011 187 4XY -0.00001 0.00010 -0.00004 0.00000 -0.00003 188 4XZ -0.00004 0.00003 -0.00005 0.00002 0.00001 189 4YZ 0.00003 0.00001 -0.00003 -0.00010 0.00001 61 62 63 64 65 61 5 C 1S 2.05154 62 2S -0.05380 0.30601 63 2PX 0.00053 0.00079 0.41274 64 2PY 0.00222 -0.00186 0.00172 0.38133 65 2PZ -0.00315 0.00327 0.00172 -0.00898 0.38502 66 3S -0.18745 0.28605 -0.00721 0.00473 -0.03196 67 3PX 0.00179 -0.00203 0.18596 0.00107 -0.00059 68 3PY -0.00057 -0.00364 -0.00090 0.17518 -0.00424 69 3PZ 0.00137 0.00353 -0.00238 -0.00504 0.18469 70 4XX -0.01814 0.00082 -0.00300 -0.01098 0.01519 71 4YY -0.01548 -0.00521 0.00013 0.01559 -0.00009 72 4ZZ -0.01597 -0.00412 0.00292 -0.00820 -0.01088 73 4XY -0.00009 0.00008 -0.01564 -0.00041 -0.00017 74 4XZ -0.00031 0.00081 0.01919 -0.00008 0.00269 75 4YZ 0.00174 -0.00351 -0.00024 0.00150 -0.01115 76 6 C 1S 0.01012 -0.01894 -0.00256 0.01807 0.05794 77 2S -0.01684 0.02796 0.00643 -0.03919 -0.12441 78 2PX 0.00443 -0.00994 0.00828 0.00899 0.02032 79 2PY -0.02244 0.04261 0.00573 -0.02613 -0.10189 80 2PZ -0.05650 0.11405 0.01925 -0.10246 -0.28238 81 3S -0.00154 0.00834 -0.00508 -0.02466 -0.10022 82 3PX 0.00097 -0.00149 0.01573 0.00436 0.00523 83 3PY -0.00992 0.01700 -0.00181 -0.01204 -0.02273 84 3PZ -0.01140 0.03225 0.01404 -0.05588 -0.12381 85 4XX 0.00217 -0.00521 -0.00162 0.00080 0.00813 86 4YY 0.00162 -0.00335 -0.00026 0.00794 0.00261 87 4ZZ -0.00584 0.01041 0.00164 -0.00795 -0.00376 88 4XY 0.00023 -0.00056 0.00121 -0.00036 0.00089 89 4XZ 0.00064 -0.00120 0.01120 0.00055 0.00120 90 4YZ -0.00324 0.00626 0.00072 0.00528 -0.00933 91 7 H 1S -0.00260 0.00725 0.00100 -0.00568 -0.01911 92 2S -0.00310 0.01100 0.01246 -0.01171 -0.04003 93 8 H 1S -0.00050 0.00019 -0.00053 0.00082 -0.00093 94 2S 0.00037 -0.00330 -0.00451 -0.00098 0.01011 95 9 H 1S -0.00704 0.01404 0.00053 0.03512 -0.00452 96 2S -0.00832 0.01802 0.00081 0.05861 -0.02083 97 10 H 1S 0.00759 -0.01871 -0.01962 -0.02873 -0.01318 98 2S 0.00902 -0.01932 -0.03850 -0.05198 -0.01488 99 11 H 1S -0.05379 0.10515 0.21288 -0.08998 0.13578 100 2S -0.00797 0.02497 0.18943 -0.07453 0.12241 101 12 H 1S 0.00909 -0.01898 -0.00246 0.02699 0.02324 102 2S 0.00932 -0.01884 -0.00452 0.05316 0.04899 103 13 C 1S -0.00064 0.00116 -0.00367 0.00058 0.00152 104 2S 0.00102 -0.00334 0.00931 -0.00137 -0.00372 105 2PX 0.00114 -0.00363 0.00726 -0.00246 -0.00523 106 2PY 0.00043 0.00062 -0.00354 0.00084 0.00544 107 2PZ 0.00374 -0.00582 0.01951 0.00419 -0.00575 108 3S 0.00329 -0.00303 0.01429 -0.00401 -0.00880 109 3PX -0.00009 0.00185 -0.00644 0.00252 -0.00192 110 3PY 0.00148 -0.00201 0.00331 0.00147 0.00475 111 3PZ 0.00235 -0.00368 0.01754 0.00409 -0.00656 112 4XX -0.00041 0.00011 -0.00094 0.00068 0.00045 113 4YY -0.00015 0.00022 -0.00034 0.00006 -0.00025 114 4ZZ 0.00019 -0.00016 0.00054 -0.00030 -0.00039 115 4XY -0.00011 0.00062 -0.00002 -0.00012 -0.00032 116 4XZ -0.00014 0.00016 -0.00065 0.00007 -0.00009 117 4YZ -0.00022 0.00049 -0.00040 -0.00011 -0.00008 118 14 C 1S -0.00252 0.00418 -0.00564 -0.00049 -0.00706 119 2S 0.00448 -0.01311 0.01409 0.00286 0.02462 120 2PX 0.00659 -0.01392 0.01377 0.00060 0.03286 121 2PY -0.00022 0.00381 -0.00828 0.00486 -0.00019 122 2PZ 0.00917 -0.02288 0.01352 0.00695 0.03368 123 3S 0.00941 -0.00791 0.03808 -0.00495 0.00342 124 3PX 0.00457 -0.01120 0.02610 -0.00609 0.03777 125 3PY -0.00157 0.00727 -0.01737 0.00227 -0.02395 126 3PZ 0.00822 -0.00764 0.01312 0.00356 0.00081 127 4XX 0.00029 -0.00099 0.00000 0.00016 0.00318 128 4YY 0.00036 -0.00105 0.00056 0.00135 0.00310 129 4ZZ -0.00178 0.00299 -0.00149 -0.00182 -0.00939 130 4XY -0.00018 0.00057 -0.00014 -0.00097 -0.00220 131 4XZ -0.00067 0.00157 -0.00056 -0.00150 -0.00523 132 4YZ -0.00021 0.00060 -0.00067 0.00010 -0.00060 133 15 C 1S -0.00254 0.00516 0.00064 0.00226 -0.00841 134 2S 0.00511 -0.00791 -0.00110 -0.00497 0.01280 135 2PX 0.00529 -0.00885 -0.00325 -0.01220 0.01227 136 2PY -0.00294 0.00333 -0.00437 -0.00713 -0.01374 137 2PZ 0.00464 -0.00797 -0.00133 -0.00988 0.01074 138 3S 0.01061 -0.02803 -0.01369 -0.00770 0.07535 139 3PX 0.00088 -0.00070 -0.00976 -0.01480 0.00178 140 3PY -0.00138 0.00296 -0.01170 -0.00238 -0.01711 141 3PZ 0.00265 -0.00991 -0.00498 0.00088 0.02152 142 4XX -0.00001 0.00018 0.00051 -0.00120 -0.00062 143 4YY -0.00008 0.00016 0.00038 0.00175 0.00114 144 4ZZ -0.00039 0.00068 -0.00089 -0.00040 -0.00082 145 4XY -0.00011 0.00030 -0.00045 0.00058 -0.00040 146 4XZ 0.00041 -0.00083 -0.00047 -0.00101 0.00100 147 4YZ -0.00004 0.00051 -0.00030 -0.00080 -0.00098 148 16 H 1S 0.00271 -0.00429 0.00927 -0.00113 -0.00209 149 2S 0.00032 -0.00010 -0.00786 -0.00089 0.00571 150 17 H 1S -0.00604 0.01228 -0.00312 -0.00864 -0.03153 151 2S -0.00814 0.02022 -0.01076 -0.01127 -0.06317 152 18 H 1S -0.00103 0.00054 -0.00092 0.00127 -0.00031 153 2S -0.00251 0.00183 0.00307 0.00293 -0.00209 154 19 H 1S -0.00121 0.00159 -0.00483 0.00151 0.00278 155 2S -0.00199 0.00330 -0.01081 0.00551 0.00283 156 20 H 1S 0.00908 -0.02192 0.01957 -0.02899 -0.00456 157 2S 0.01100 -0.02277 0.03717 -0.05133 -0.00346 158 21 H 1S -0.05361 0.10273 -0.22733 -0.09237 0.10882 159 2S -0.00534 0.01862 -0.19541 -0.07469 0.09651 160 22 O 1S -0.00080 0.00139 -0.00323 -0.00141 -0.00342 161 2S 0.00236 -0.00288 0.00725 0.00426 0.00369 162 2PX 0.00477 -0.01637 0.01334 0.00541 0.01496 163 2PY -0.00076 -0.00279 -0.00521 -0.00520 0.00420 164 2PZ 0.00315 -0.01363 0.02166 0.00598 -0.00499 165 3S 0.00079 -0.00735 0.01564 0.00269 0.03213 166 3PX 0.00183 -0.01118 0.00753 0.00185 0.01572 167 3PY -0.00015 -0.00355 0.00122 -0.00367 0.00976 168 3PZ 0.00136 -0.00827 0.01352 0.00504 -0.00631 169 4XX 0.00034 -0.00064 0.00069 0.00068 0.00005 170 4YY 0.00021 -0.00013 0.00032 0.00041 -0.00077 171 4ZZ -0.00008 0.00099 -0.00103 -0.00009 -0.00314 172 4XY 0.00015 -0.00074 0.00038 0.00052 0.00116 173 4XZ -0.00016 0.00003 -0.00121 -0.00018 0.00013 174 4YZ 0.00019 -0.00071 0.00138 0.00037 -0.00027 175 23 O 1S 0.00050 -0.00106 -0.00045 0.00007 0.00155 176 2S -0.00045 0.00165 0.00026 0.00151 -0.00181 177 2PX -0.00323 0.00574 0.00130 -0.00212 -0.00837 178 2PY 0.00002 0.00013 -0.00392 0.00488 0.00491 179 2PZ -0.00297 0.00627 -0.00736 0.00102 0.00100 180 3S -0.00525 0.00948 0.00525 -0.00708 -0.02017 181 3PX -0.00337 0.00719 0.00247 -0.00426 -0.01230 182 3PY 0.00097 -0.00043 -0.00451 0.00433 0.00614 183 3PZ -0.00312 0.00532 -0.00679 0.00244 0.00042 184 4XX 0.00037 -0.00011 -0.00076 0.00031 0.00054 185 4YY 0.00025 -0.00027 0.00011 0.00063 0.00053 186 4ZZ 0.00034 -0.00018 -0.00017 0.00072 0.00035 187 4XY 0.00008 -0.00012 -0.00019 -0.00016 0.00024 188 4XZ 0.00001 0.00004 -0.00022 -0.00024 -0.00001 189 4YZ 0.00017 -0.00013 -0.00002 -0.00010 0.00015 66 67 68 69 70 66 3S 0.30554 67 3PX -0.00640 0.08490 68 3PY 0.00286 0.00019 0.08706 69 3PZ -0.01988 -0.00269 -0.00457 0.09967 70 4XX 0.00073 -0.00138 -0.00469 0.00707 0.00112 71 4YY -0.00444 0.00008 0.00627 -0.00038 -0.00039 72 4ZZ -0.00219 0.00130 -0.00328 -0.00452 -0.00008 73 4XY 0.00055 -0.00709 -0.00008 -0.00001 0.00012 74 4XZ 0.00068 0.00842 -0.00039 0.00131 -0.00008 75 4YZ -0.00290 0.00002 0.00109 -0.00560 -0.00052 76 6 C 1S 0.01394 0.00003 0.00620 0.00650 0.00211 77 2S 0.00922 0.00119 -0.01202 -0.03462 -0.00482 78 2PX -0.01705 0.00664 0.01039 -0.00020 0.00185 79 2PY 0.07641 0.00187 0.00043 -0.04349 -0.00118 80 2PZ 0.13173 0.01078 -0.04928 -0.14953 -0.00734 81 3S -0.02290 -0.00491 -0.01336 0.00043 -0.00480 82 3PX -0.00299 0.00781 0.00458 -0.00195 0.00056 83 3PY 0.01733 -0.00116 -0.00612 0.00292 0.00004 84 3PZ 0.03952 0.00766 -0.02473 -0.06954 -0.00297 85 4XX -0.00479 -0.00075 0.00152 0.00315 0.00042 86 4YY -0.00625 -0.00001 0.00293 0.00193 -0.00025 87 4ZZ 0.01306 0.00067 -0.00418 -0.00290 0.00015 88 4XY -0.00059 0.00089 0.00010 0.00003 0.00008 89 4XZ -0.00183 0.00531 0.00031 0.00061 -0.00008 90 4YZ 0.00695 0.00035 0.00230 -0.00509 -0.00047 91 7 H 1S 0.01577 -0.00584 -0.00705 -0.01689 -0.00031 92 2S 0.01985 0.00004 -0.01064 -0.02657 -0.00121 93 8 H 1S 0.00352 -0.00005 0.00209 -0.00133 0.00014 94 2S -0.00192 -0.00191 0.00099 0.00537 0.00067 95 9 H 1S 0.04544 0.00092 0.03582 -0.00186 -0.00063 96 2S 0.04396 0.00110 0.04595 -0.00676 -0.00190 97 10 H 1S -0.02322 -0.00925 -0.01579 -0.01223 -0.00028 98 2S -0.02113 -0.01704 -0.02203 -0.01044 0.00098 99 11 H 1S 0.08381 0.09417 -0.04360 0.06521 0.00670 100 2S 0.00631 0.08410 -0.03492 0.05816 0.00550 101 12 H 1S -0.05106 -0.00103 0.00612 0.01940 -0.00157 102 2S -0.04960 -0.00110 0.01689 0.02846 -0.00084 103 13 C 1S 0.00170 -0.00193 -0.00077 0.00097 -0.00017 104 2S 0.00158 0.00337 0.00100 -0.00472 -0.00004 105 2PX 0.00306 0.00263 -0.00070 -0.00591 0.00015 106 2PY -0.01254 0.00063 -0.00263 0.00781 0.00029 107 2PZ -0.02456 0.00959 0.00623 0.00035 0.00041 108 3S 0.00279 0.00664 -0.00136 -0.00688 -0.00024 109 3PX 0.00636 -0.00290 0.00145 -0.00427 0.00006 110 3PY -0.00634 0.00018 -0.00116 0.00870 0.00010 111 3PZ -0.00635 0.00769 0.00491 -0.00731 -0.00006 112 4XX 0.00189 -0.00058 0.00053 -0.00108 0.00002 113 4YY -0.00038 -0.00013 0.00026 -0.00071 -0.00002 114 4ZZ -0.00167 0.00036 -0.00062 0.00193 0.00000 115 4XY -0.00030 0.00023 -0.00115 0.00124 -0.00006 116 4XZ -0.00071 -0.00018 0.00028 -0.00028 0.00001 117 4YZ 0.00090 -0.00072 -0.00105 0.00235 -0.00004 118 14 C 1S 0.00447 -0.00604 -0.00022 -0.00565 -0.00053 119 2S -0.01030 0.00660 0.00457 0.01452 0.00085 120 2PX -0.02581 0.00753 0.00470 0.02602 0.00028 121 2PY -0.01598 -0.00785 0.00631 0.01043 0.00025 122 2PZ -0.04223 -0.00416 0.01280 0.04169 0.00051 123 3S 0.00633 0.01684 0.00971 -0.00182 0.00051 124 3PX -0.00982 0.01165 0.00145 0.01280 0.00131 125 3PY 0.01164 -0.01117 0.00520 -0.00756 -0.00066 126 3PZ -0.01091 0.00196 0.00669 0.00530 -0.00026 127 4XX -0.00147 -0.00071 -0.00059 0.00499 0.00007 128 4YY -0.00392 0.00051 0.00061 0.00147 0.00006 129 4ZZ 0.00587 -0.00011 -0.00040 -0.00792 -0.00023 130 4XY -0.00044 0.00018 -0.00049 -0.00130 0.00003 131 4XZ 0.00037 -0.00013 -0.00120 -0.00015 -0.00024 132 4YZ 0.00161 0.00006 -0.00046 -0.00087 0.00001 133 15 C 1S 0.01212 0.00064 -0.00023 -0.00436 -0.00040 134 2S -0.02538 0.00237 -0.00148 0.00709 0.00088 135 2PX -0.03598 -0.00085 -0.00802 0.01061 0.00102 136 2PY 0.02521 0.00024 -0.00449 -0.01296 -0.00032 137 2PZ -0.02213 0.00396 -0.01031 0.00345 0.00080 138 3S -0.06842 -0.00218 -0.00421 0.03903 0.00331 139 3PX -0.00768 -0.00456 -0.00924 0.00105 0.00055 140 3PY 0.01691 -0.00526 0.00242 -0.00939 -0.00029 141 3PZ -0.01556 -0.00104 -0.00143 0.00964 0.00093 142 4XX 0.00087 0.00049 -0.00086 -0.00143 -0.00002 143 4YY 0.00021 -0.00004 0.00179 0.00120 0.00003 144 4ZZ 0.00134 -0.00056 -0.00069 -0.00027 -0.00003 145 4XY 0.00072 -0.00003 0.00055 -0.00060 0.00001 146 4XZ -0.00303 -0.00007 -0.00053 0.00098 0.00007 147 4YZ 0.00134 0.00017 -0.00055 -0.00117 0.00000 148 16 H 1S -0.01646 0.00455 0.00083 0.00555 0.00036 149 2S -0.01819 -0.00277 -0.00193 0.01797 0.00049 150 17 H 1S 0.03360 0.00592 -0.00717 -0.03760 -0.00052 151 2S 0.04506 0.00118 -0.00786 -0.05672 -0.00156 152 18 H 1S 0.00605 -0.00231 0.00204 0.00205 -0.00011 153 2S 0.01345 -0.00220 -0.00021 0.00176 -0.00042 154 19 H 1S 0.00666 -0.00259 0.00143 -0.00265 -0.00005 155 2S 0.01122 -0.00550 0.00421 -0.00702 0.00001 156 20 H 1S -0.03357 0.01022 -0.01687 -0.00680 -0.00017 157 2S -0.03141 0.01689 -0.02325 -0.00101 0.00084 158 21 H 1S 0.09099 -0.10332 -0.04144 0.05390 0.00913 159 2S 0.00720 -0.08627 -0.02891 0.04086 0.00779 160 22 O 1S 0.00970 -0.00212 -0.00153 -0.00243 -0.00020 161 2S -0.01960 0.00503 0.00342 0.00453 0.00030 162 2PX 0.00139 0.00324 0.01696 -0.02305 0.00164 163 2PY 0.03635 -0.01463 -0.00682 0.01199 0.00000 164 2PZ 0.00331 0.01377 0.03239 -0.06822 0.00069 165 3S -0.03685 0.00945 0.00214 0.01997 0.00134 166 3PX 0.00374 0.00200 0.01119 -0.01717 0.00136 167 3PY 0.02136 -0.00794 -0.00536 0.01245 0.00021 168 3PZ 0.00367 0.00933 0.02287 -0.05033 0.00044 169 4XX -0.00052 0.00032 0.00076 -0.00045 -0.00001 170 4YY 0.00197 -0.00048 -0.00020 0.00040 -0.00008 171 4ZZ 0.00101 -0.00013 -0.00011 -0.00203 -0.00009 172 4XY 0.00013 -0.00021 0.00086 -0.00019 0.00009 173 4XZ 0.00012 -0.00067 0.00042 -0.00048 0.00002 174 4YZ -0.00009 0.00075 0.00133 -0.00262 0.00003 175 23 O 1S -0.00237 0.00065 -0.00036 0.00204 0.00012 176 2S 0.00620 -0.00232 0.00186 -0.00469 -0.00040 177 2PX 0.02778 0.00097 -0.00899 -0.00509 -0.00037 178 2PY -0.00449 -0.01059 0.00445 0.01502 0.00005 179 2PZ 0.00663 -0.00940 -0.00997 0.01363 0.00004 180 3S 0.01570 -0.00198 -0.00169 -0.01650 -0.00096 181 3PX 0.02331 0.00046 -0.00918 -0.00465 -0.00054 182 3PY -0.00470 -0.00836 0.00267 0.01313 0.00008 183 3PZ 0.00766 -0.00724 -0.00574 0.00909 -0.00005 184 4XX -0.00028 -0.00015 0.00008 0.00017 0.00002 185 4YY 0.00030 0.00043 0.00036 -0.00033 0.00001 186 4ZZ -0.00069 -0.00013 0.00037 0.00081 0.00000 187 4XY -0.00041 -0.00019 0.00025 0.00015 0.00001 188 4XZ 0.00000 -0.00011 -0.00041 0.00011 0.00001 189 4YZ -0.00011 0.00018 0.00027 -0.00020 -0.00001 71 72 73 74 75 71 4YY 0.00123 72 4ZZ -0.00030 0.00093 73 4XY -0.00003 -0.00010 0.00093 74 4XZ 0.00002 0.00008 -0.00071 0.00129 75 4YZ 0.00023 0.00035 0.00001 -0.00011 0.00085 76 6 C 1S 0.00099 -0.00507 0.00024 0.00058 -0.00352 77 2S -0.00257 0.00991 -0.00038 -0.00112 0.00668 78 2PX 0.00041 -0.00190 -0.00143 -0.01081 -0.00074 79 2PY -0.00939 0.00725 0.00041 -0.00071 -0.00495 80 2PZ -0.00377 0.00545 -0.00075 -0.00132 0.00862 81 3S -0.00180 0.00954 0.00007 -0.00112 0.00490 82 3PX 0.00012 -0.00058 -0.00156 -0.00378 -0.00008 83 3PY -0.00368 0.00264 0.00029 -0.00018 -0.00346 84 3PZ -0.00170 0.00262 -0.00069 -0.00062 0.00433 85 4XX -0.00022 -0.00009 0.00008 -0.00008 -0.00036 86 4YY 0.00082 -0.00042 -0.00004 -0.00002 0.00041 87 4ZZ -0.00048 0.00005 -0.00003 0.00016 -0.00022 88 4XY -0.00006 -0.00004 -0.00004 -0.00033 -0.00004 89 4XZ -0.00002 0.00012 -0.00040 0.00084 0.00002 90 4YZ 0.00017 -0.00003 -0.00003 -0.00003 0.00026 91 7 H 1S 0.00003 0.00002 -0.00005 0.00225 0.00044 92 2S -0.00033 0.00090 -0.00053 0.00341 0.00114 93 8 H 1S -0.00039 0.00058 -0.00010 -0.00067 -0.00091 94 2S -0.00066 0.00055 0.00030 -0.00159 -0.00212 95 9 H 1S -0.00006 -0.00017 -0.00023 0.00003 0.00184 96 2S 0.00051 0.00002 -0.00030 -0.00004 0.00262 97 10 H 1S 0.00233 0.00096 0.00680 -0.00135 0.00413 98 2S -0.00083 0.00191 0.00691 -0.00245 0.00366 99 11 H 1S -0.00521 -0.00128 -0.00846 0.01175 -0.00603 100 2S -0.00370 -0.00039 -0.00804 0.01094 -0.00493 101 12 H 1S 0.00623 -0.00180 -0.00042 -0.00017 0.00552 102 2S 0.00688 -0.00434 -0.00031 -0.00005 0.00303 103 13 C 1S 0.00003 -0.00012 0.00015 -0.00038 0.00004 104 2S -0.00040 0.00034 -0.00010 0.00079 -0.00002 105 2PX -0.00046 0.00035 -0.00023 0.00074 0.00001 106 2PY -0.00016 -0.00019 0.00027 -0.00068 -0.00035 107 2PZ 0.00018 -0.00026 -0.00081 0.00079 0.00024 108 3S -0.00048 0.00055 -0.00010 0.00115 -0.00009 109 3PX -0.00009 -0.00014 0.00005 -0.00019 -0.00001 110 3PY 0.00003 -0.00012 -0.00025 0.00001 -0.00026 111 3PZ 0.00012 -0.00028 -0.00037 0.00054 0.00024 112 4XX -0.00002 -0.00007 0.00004 -0.00005 0.00001 113 4YY 0.00003 -0.00002 0.00003 -0.00002 0.00001 114 4ZZ 0.00002 0.00007 -0.00007 0.00004 -0.00003 115 4XY -0.00003 0.00006 0.00001 0.00001 0.00001 116 4XZ 0.00000 -0.00001 0.00002 -0.00004 0.00000 117 4YZ -0.00003 0.00004 0.00002 0.00004 0.00000 118 14 C 1S 0.00025 -0.00113 0.00004 -0.00155 0.00003 119 2S -0.00103 0.00132 -0.00040 0.00369 -0.00064 120 2PX -0.00194 0.00396 0.00010 0.00562 -0.00163 121 2PY 0.00151 -0.00163 -0.00071 -0.00218 0.00060 122 2PZ -0.00195 0.00335 -0.00013 0.00700 -0.00119 123 3S -0.00251 0.00233 -0.00153 0.00449 0.00120 124 3PX -0.00087 0.00060 -0.00096 0.00332 -0.00162 125 3PY 0.00023 0.00002 0.00048 -0.00173 0.00108 126 3PZ -0.00102 0.00157 -0.00041 0.00322 0.00033 127 4XX -0.00012 0.00018 0.00000 -0.00005 -0.00018 128 4YY 0.00030 -0.00025 -0.00005 -0.00004 0.00012 129 4ZZ -0.00008 0.00008 0.00008 -0.00022 0.00024 130 4XY -0.00010 -0.00004 0.00002 -0.00019 -0.00006 131 4XZ -0.00015 0.00045 0.00003 0.00016 0.00014 132 4YZ -0.00004 -0.00005 0.00003 -0.00020 -0.00005 133 15 C 1S -0.00006 0.00030 -0.00003 0.00011 0.00002 134 2S 0.00013 -0.00025 0.00029 -0.00049 0.00056 135 2PX -0.00019 0.00009 0.00067 -0.00029 0.00052 136 2PY -0.00199 0.00154 0.00138 -0.00024 -0.00022 137 2PZ -0.00049 0.00025 0.00049 -0.00004 0.00076 138 3S 0.00113 -0.00232 0.00141 -0.00085 -0.00095 139 3PX -0.00048 0.00021 0.00122 -0.00041 0.00097 140 3PY -0.00169 0.00147 0.00141 -0.00061 0.00042 141 3PZ -0.00012 -0.00034 0.00060 -0.00001 -0.00055 142 4XX -0.00003 0.00008 -0.00001 0.00003 0.00008 143 4YY 0.00001 -0.00002 -0.00003 0.00005 0.00008 144 4ZZ -0.00002 -0.00005 0.00003 -0.00007 -0.00025 145 4XY 0.00006 -0.00010 0.00000 -0.00016 0.00015 146 4XZ 0.00006 -0.00004 -0.00001 -0.00005 -0.00018 147 4YZ 0.00004 -0.00008 0.00002 -0.00019 0.00011 148 16 H 1S -0.00009 0.00017 -0.00055 0.00060 0.00000 149 2S 0.00014 0.00023 -0.00042 -0.00009 -0.00018 150 17 H 1S -0.00001 -0.00062 0.00025 -0.00241 0.00090 151 2S -0.00003 -0.00030 0.00062 -0.00308 0.00170 152 18 H 1S -0.00025 0.00013 0.00016 0.00018 -0.00108 153 2S -0.00023 0.00016 -0.00018 0.00096 -0.00207 154 19 H 1S 0.00002 -0.00027 0.00026 -0.00040 0.00002 155 2S 0.00015 -0.00071 0.00033 -0.00090 0.00011 156 20 H 1S 0.00189 0.00116 -0.00703 0.00089 0.00308 157 2S -0.00132 0.00229 -0.00672 0.00175 0.00264 158 21 H 1S -0.00542 -0.00381 0.00923 -0.01026 -0.00491 159 2S -0.00373 -0.00295 0.00850 -0.01027 -0.00367 160 22 O 1S -0.00008 0.00034 0.00011 0.00006 0.00013 161 2S 0.00015 -0.00067 -0.00024 -0.00004 -0.00014 162 2PX -0.00041 -0.00167 -0.00036 0.00008 -0.00038 163 2PY -0.00056 0.00028 0.00015 0.00056 -0.00040 164 2PZ 0.00017 -0.00101 -0.00055 0.00108 0.00079 165 3S 0.00073 -0.00166 -0.00055 -0.00030 -0.00159 166 3PX -0.00012 -0.00143 -0.00016 -0.00028 -0.00069 167 3PY -0.00035 0.00008 0.00000 0.00063 -0.00052 168 3PZ 0.00029 -0.00102 -0.00038 0.00017 0.00075 169 4XX -0.00006 0.00008 0.00000 0.00022 0.00001 170 4YY 0.00000 0.00005 -0.00002 0.00004 0.00005 171 4ZZ 0.00000 0.00002 0.00003 -0.00017 0.00011 172 4XY 0.00001 -0.00010 -0.00004 0.00000 -0.00003 173 4XZ -0.00004 0.00003 0.00005 0.00002 -0.00001 174 4YZ -0.00003 -0.00001 -0.00003 0.00010 0.00001 175 23 O 1S -0.00006 -0.00009 -0.00015 0.00003 -0.00019 176 2S -0.00001 0.00011 0.00039 -0.00008 0.00022 177 2PX -0.00118 0.00060 0.00054 0.00051 0.00070 178 2PY 0.00062 -0.00073 0.00015 -0.00026 -0.00001 179 2PZ -0.00082 -0.00058 0.00119 -0.00039 0.00032 180 3S 0.00016 0.00036 0.00035 -0.00008 0.00159 181 3PX -0.00086 0.00060 0.00027 0.00043 0.00076 182 3PY 0.00053 -0.00064 0.00001 -0.00015 -0.00024 183 3PZ -0.00052 -0.00044 0.00087 -0.00040 0.00019 184 4XX -0.00005 0.00000 0.00008 -0.00005 -0.00002 185 4YY -0.00002 0.00002 0.00001 0.00003 -0.00005 186 4ZZ 0.00000 0.00000 -0.00002 0.00003 -0.00011 187 4XY 0.00000 0.00001 0.00002 -0.00002 -0.00006 188 4XZ -0.00001 -0.00001 -0.00002 -0.00001 0.00001 189 4YZ 0.00006 -0.00001 -0.00006 -0.00002 0.00000 76 77 78 79 80 76 6 C 1S 2.05302 77 2S -0.05098 0.30960 78 2PX 0.00174 -0.00239 0.38960 79 2PY 0.00479 -0.00151 -0.00080 0.41077 80 2PZ 0.00055 0.00557 -0.00211 0.00222 0.38511 81 3S -0.22034 0.29754 -0.02917 0.00407 -0.03920 82 3PX 0.00087 0.00285 0.15942 -0.00332 0.00384 83 3PY -0.02008 0.00341 -0.01139 0.15884 -0.02148 84 3PZ 0.00295 -0.00338 0.01469 0.00040 0.17057 85 4XX -0.01384 -0.00697 0.00129 0.00956 -0.00981 86 4YY -0.01739 0.00095 0.00097 -0.02307 0.00003 87 4ZZ -0.01367 -0.00693 -0.00189 0.00955 0.00992 88 4XY 0.00011 -0.00017 0.01161 0.00131 -0.00047 89 4XZ 0.00002 -0.00014 -0.01384 -0.00038 -0.00123 90 4YZ 0.00001 0.00023 -0.00075 -0.00172 0.01102 91 7 H 1S 0.01153 -0.02362 -0.04766 0.00026 0.02427 92 2S 0.01520 -0.02315 -0.08514 0.00753 0.04793 93 8 H 1S -0.00742 0.01688 0.03257 0.01824 -0.01784 94 2S -0.01145 0.02096 0.06226 0.03192 -0.03803 95 9 H 1S -0.00260 0.00916 -0.00055 0.00785 0.00096 96 2S -0.00319 0.01548 -0.00352 0.02260 0.00717 97 10 H 1S -0.00287 0.01063 0.00148 0.00840 0.01857 98 2S -0.00446 0.01308 0.00368 0.01818 0.02417 99 11 H 1S 0.00783 -0.02083 -0.01372 -0.00094 -0.03020 100 2S 0.01102 -0.02467 -0.03171 -0.00314 -0.05947 101 12 H 1S -0.05608 0.10544 0.00614 -0.27037 -0.00557 102 2S -0.01377 0.02460 0.01040 -0.24020 -0.01037 103 13 C 1S 0.00100 -0.00200 0.00442 -0.00068 0.00208 104 2S -0.00220 0.00672 -0.01218 0.00319 -0.00576 105 2PX -0.00277 0.00752 -0.01168 0.00240 -0.00720 106 2PY 0.00135 -0.00425 0.01309 0.00410 -0.00097 107 2PZ 0.00172 -0.00540 0.01088 -0.00328 0.00648 108 3S -0.00413 0.00690 -0.02200 0.00687 -0.00334 109 3PX -0.00130 0.00118 -0.00257 0.00046 -0.00262 110 3PY 0.00028 -0.00054 0.00761 -0.00038 -0.00308 111 3PZ 0.00346 -0.00715 0.01865 -0.00518 0.01017 112 4XX 0.00092 -0.00128 0.00319 -0.00065 0.00112 113 4YY 0.00025 -0.00027 -0.00019 -0.00018 0.00031 114 4ZZ -0.00081 0.00119 -0.00249 0.00090 -0.00087 115 4XY -0.00057 0.00104 -0.00284 0.00085 -0.00068 116 4XZ 0.00010 -0.00014 -0.00024 0.00038 0.00016 117 4YZ -0.00081 0.00133 -0.00278 0.00045 -0.00110 118 14 C 1S 0.01024 -0.02008 0.05362 -0.02236 0.02902 119 2S -0.02111 0.03066 -0.11407 0.04273 -0.06649 120 2PX -0.04498 0.08938 -0.18317 0.08834 -0.12829 121 2PY 0.02025 -0.04300 0.10342 -0.02774 0.05755 122 2PZ -0.03711 0.07392 -0.15683 0.05676 -0.08309 123 3S 0.01901 0.01533 -0.11849 0.07240 -0.02479 124 3PX 0.00045 0.00968 -0.05462 0.03283 -0.06168 125 3PY 0.00603 -0.00739 0.04706 0.00814 0.03750 126 3PZ -0.00139 0.02340 -0.06789 0.02491 -0.01505 127 4XX -0.00364 0.00640 0.00358 0.00504 -0.00845 128 4YY 0.00106 -0.00310 0.00380 -0.01019 0.00227 129 4ZZ 0.00054 -0.00136 0.00075 0.00087 0.01064 130 4XY 0.00298 -0.00535 0.00620 0.00490 0.00476 131 4XZ -0.00473 0.00874 -0.01162 0.00542 -0.00047 132 4YZ 0.00182 -0.00327 0.00347 0.00328 0.00086 133 15 C 1S -0.00238 0.00631 -0.00740 0.01000 -0.00175 134 2S 0.00640 -0.01146 0.02171 -0.01951 0.01102 135 2PX 0.00199 -0.00994 0.00635 -0.00660 0.00417 136 2PY -0.01028 0.02746 -0.03213 0.03839 -0.02274 137 2PZ 0.00352 -0.01015 0.01751 -0.00662 0.00638 138 3S -0.00411 -0.02631 0.02824 -0.08007 -0.03243 139 3PX 0.00009 -0.00476 0.00217 -0.00339 0.00961 140 3PY -0.00453 0.01911 -0.02206 0.04770 -0.00646 141 3PZ -0.00269 -0.00686 0.00806 -0.00448 -0.01930 142 4XX -0.00029 0.00023 -0.00063 0.00026 0.00036 143 4YY -0.00040 0.00039 -0.00089 0.00089 -0.00093 144 4ZZ -0.00016 0.00041 0.00006 0.00015 -0.00068 145 4XY 0.00091 -0.00179 0.00519 -0.00369 0.00338 146 4XZ 0.00020 -0.00108 0.00088 -0.00075 -0.00019 147 4YZ 0.00101 -0.00190 0.00521 -0.00246 0.00303 148 16 H 1S -0.00263 0.00342 -0.00733 0.00240 -0.00378 149 2S -0.00628 0.00862 -0.01906 0.00556 -0.01307 150 17 H 1S 0.01136 -0.02360 0.02778 -0.00189 0.03538 151 2S 0.01650 -0.02758 0.05159 -0.00208 0.07632 152 18 H 1S -0.00372 0.01040 -0.01864 0.00922 -0.01491 153 2S -0.00583 0.01238 -0.02702 0.01838 -0.02503 154 19 H 1S 0.00319 -0.00506 0.01153 -0.00224 0.00446 155 2S 0.00610 -0.01071 0.02666 -0.00645 0.00899 156 20 H 1S -0.00240 0.00977 -0.00444 0.00824 0.01573 157 2S -0.00391 0.01187 -0.01816 0.01599 0.02062 158 21 H 1S 0.00688 -0.01982 0.01692 -0.00046 -0.02874 159 2S 0.01274 -0.02778 0.05550 -0.00578 -0.05086 160 22 O 1S -0.00203 0.00615 -0.01184 -0.00081 0.00126 161 2S 0.00429 -0.01160 0.02482 0.00260 -0.00004 162 2PX 0.01889 -0.03389 0.07598 -0.01341 0.01502 163 2PY -0.00489 0.01136 -0.01306 -0.00477 -0.01076 164 2PZ 0.01755 -0.02290 0.04771 -0.01895 0.02327 165 3S 0.00654 -0.02604 0.06851 0.00157 -0.02390 166 3PX 0.01342 -0.02771 0.06538 -0.00956 0.00437 167 3PY -0.00392 0.00753 -0.00806 -0.00475 -0.01460 168 3PZ 0.01573 -0.02261 0.04747 -0.02044 0.02716 169 4XX -0.00087 0.00151 -0.00648 0.00171 -0.00163 170 4YY -0.00059 0.00149 -0.00095 -0.00124 0.00029 171 4ZZ 0.00030 0.00004 0.00123 -0.00018 0.00329 172 4XY 0.00077 -0.00184 0.00410 -0.00094 0.00072 173 4XZ -0.00011 0.00076 -0.00110 0.00026 -0.00010 174 4YZ 0.00038 -0.00040 0.00050 0.00043 -0.00005 175 23 O 1S -0.00022 -0.00072 0.00074 -0.00064 -0.00149 176 2S -0.00067 0.00267 -0.00541 0.00318 -0.00102 177 2PX -0.00124 0.00965 -0.01138 0.00835 -0.00300 178 2PY 0.00127 -0.00629 0.00717 -0.00979 0.00509 179 2PZ 0.00288 -0.00309 0.00684 -0.00819 0.00371 180 3S 0.00556 -0.00209 0.00439 0.00246 0.02789 181 3PX 0.00001 0.00788 -0.01031 0.00859 0.00453 182 3PY 0.00023 -0.00470 0.00195 -0.00993 0.00075 183 3PZ 0.00202 -0.00095 0.00364 -0.00675 0.00220 184 4XX 0.00006 -0.00003 0.00011 0.00047 -0.00057 185 4YY -0.00039 0.00048 -0.00091 0.00040 -0.00150 186 4ZZ -0.00063 0.00065 -0.00220 0.00102 -0.00190 187 4XY -0.00037 0.00034 -0.00084 0.00087 -0.00090 188 4XZ 0.00008 -0.00016 0.00018 -0.00024 0.00024 189 4YZ 0.00009 -0.00037 0.00078 -0.00053 0.00052 81 82 83 84 85 81 3S 0.37845 82 3PX -0.01024 0.07330 83 3PY 0.04100 -0.00763 0.08221 84 3PZ -0.03791 0.00695 -0.01547 0.08421 85 4XX -0.00643 0.00039 0.00322 -0.00395 0.00139 86 4YY 0.00360 0.00041 -0.00798 0.00021 -0.00065 87 4ZZ -0.00764 -0.00070 0.00270 0.00421 -0.00002 88 4XY -0.00086 0.00396 0.00024 0.00011 0.00011 89 4XZ 0.00048 -0.00485 0.00012 -0.00109 0.00009 90 4YZ -0.00092 0.00000 -0.00147 0.00384 -0.00028 91 7 H 1S -0.04966 -0.02254 -0.00604 0.01016 0.00463 92 2S -0.04539 -0.03500 -0.00408 0.01862 0.00244 93 8 H 1S 0.03415 0.02742 0.00583 -0.01561 0.00071 94 2S 0.04065 0.03878 0.01541 -0.02428 0.00142 95 9 H 1S -0.00023 -0.00107 -0.01398 0.00189 0.00036 96 2S 0.01087 -0.00229 -0.00502 0.00619 -0.00030 97 10 H 1S 0.00359 -0.00743 -0.00738 0.01370 0.00034 98 2S 0.00871 -0.00382 -0.00011 0.01439 0.00088 99 11 H 1S -0.02657 0.00098 0.00532 -0.01489 0.00032 100 2S -0.02594 -0.00695 0.00407 -0.02414 0.00230 101 12 H 1S 0.10704 0.00531 -0.09927 -0.00378 -0.00892 102 2S 0.03217 0.00446 -0.08314 -0.00320 -0.00724 103 13 C 1S -0.00480 0.00088 -0.00019 0.00156 0.00009 104 2S 0.00642 -0.00152 -0.00288 -0.00785 0.00002 105 2PX 0.02039 0.00007 0.00081 -0.01694 -0.00104 106 2PY 0.00063 -0.00361 0.01088 0.00208 0.00139 107 2PZ 0.00950 0.00743 0.01140 0.00711 -0.00035 108 3S 0.00701 -0.00630 -0.00115 -0.00685 -0.00026 109 3PX -0.00086 0.00034 -0.00387 -0.00561 -0.00031 110 3PY 0.01403 0.00278 0.00627 -0.00199 0.00076 111 3PZ -0.02270 0.00890 -0.00784 0.01129 0.00016 112 4XX -0.00779 0.00181 -0.00355 0.00160 0.00042 113 4YY -0.00237 -0.00084 -0.00081 0.00133 -0.00024 114 4ZZ 0.01021 -0.00073 0.00481 -0.00256 -0.00013 115 4XY 0.00315 -0.00208 0.00166 -0.00090 -0.00020 116 4XZ -0.00188 -0.00041 -0.00024 0.00116 0.00001 117 4YZ 0.00756 -0.00060 0.00197 -0.00177 -0.00019 118 14 C 1S 0.00640 0.00509 -0.00309 0.00884 -0.00318 119 2S 0.01242 -0.02567 0.01527 -0.02322 0.00579 120 2PX 0.09418 -0.08173 0.04107 -0.05837 -0.00090 121 2PY -0.04000 0.05126 -0.00883 0.04555 -0.00450 122 2PZ 0.11475 -0.06660 0.03992 -0.04220 0.00538 123 3S -0.02575 -0.01992 0.00961 -0.00274 0.00595 124 3PX -0.01105 -0.02162 0.00476 -0.02077 0.00149 125 3PY -0.01135 0.02588 -0.00222 0.02534 -0.00190 126 3PZ 0.02304 -0.02626 0.00796 -0.00800 0.00224 127 4XX 0.01625 0.00095 0.00595 -0.00586 0.00029 128 4YY -0.00384 0.00108 -0.00386 0.00211 -0.00043 129 4ZZ -0.00985 0.00051 -0.00375 0.00529 -0.00010 130 4XY -0.00495 0.00192 0.00288 0.00309 0.00026 131 4XZ 0.01341 -0.00509 0.00450 -0.00153 -0.00048 132 4YZ -0.00371 0.00266 0.00127 -0.00011 0.00000 133 15 C 1S 0.00233 -0.00348 0.00226 -0.00298 -0.00021 134 2S -0.01535 0.01150 -0.00949 0.00837 0.00012 135 2PX 0.00758 0.01143 0.01436 0.00807 -0.00008 136 2PY 0.04319 -0.02550 0.01142 -0.03358 0.00321 137 2PZ -0.01990 0.02760 0.00953 0.00083 -0.00018 138 3S -0.01393 0.00706 -0.02115 -0.00867 0.00126 139 3PX -0.00921 0.00133 -0.00218 0.00907 -0.00056 140 3PY 0.02662 -0.00970 0.01495 -0.01360 0.00268 141 3PZ -0.00874 0.01256 0.00274 -0.00974 0.00127 142 4XX -0.00081 -0.00061 0.00042 -0.00082 -0.00011 143 4YY 0.00016 0.00088 0.00021 0.00074 0.00014 144 4ZZ 0.00103 -0.00112 -0.00049 -0.00085 0.00007 145 4XY -0.00207 0.00235 -0.00196 0.00145 0.00002 146 4XZ 0.00209 0.00072 0.00216 -0.00011 0.00002 147 4YZ -0.00392 0.00295 -0.00154 0.00177 -0.00020 148 16 H 1S 0.03665 0.00040 0.01846 -0.00783 -0.00056 149 2S 0.07214 -0.00583 0.03548 -0.01816 -0.00108 150 17 H 1S -0.07310 0.02042 -0.02074 0.01841 0.00004 151 2S -0.08666 0.02623 -0.02719 0.03750 -0.00148 152 18 H 1S 0.02114 -0.02172 -0.00348 -0.01051 0.00128 153 2S 0.02089 -0.02243 0.00042 -0.01568 0.00122 154 19 H 1S -0.03253 0.00390 -0.01339 0.01039 0.00145 155 2S -0.05522 0.00999 -0.02334 0.01635 0.00177 156 20 H 1S -0.00126 0.00594 -0.00742 0.01668 0.00118 157 2S 0.00481 -0.00041 -0.00200 0.01737 0.00161 158 21 H 1S -0.01812 -0.00083 0.00726 -0.01905 0.00173 159 2S -0.03705 0.01363 -0.00098 -0.01976 0.00364 160 22 O 1S -0.00405 0.00322 -0.00834 -0.00402 -0.00104 161 2S 0.01466 -0.00574 0.01966 0.00778 0.00235 162 2PX -0.12513 0.04441 -0.04531 0.02494 0.01076 163 2PY 0.05008 0.02772 -0.00733 -0.03232 0.00123 164 2PZ -0.21446 0.01863 -0.09367 0.05240 0.00197 165 3S 0.00250 0.00006 0.02561 0.00990 0.00141 166 3PX -0.09743 0.03414 -0.03515 0.01632 0.00644 167 3PY 0.03513 0.01826 -0.00399 -0.02439 0.00127 168 3PZ -0.16080 0.01920 -0.06943 0.04287 0.00192 169 4XX -0.00116 -0.00230 -0.00022 -0.00027 0.00046 170 4YY 0.00436 0.00155 -0.00065 -0.00205 -0.00005 171 4ZZ -0.00061 0.00063 -0.00019 0.00114 -0.00018 172 4XY -0.00471 0.00314 -0.00187 0.00099 0.00040 173 4XZ -0.00140 -0.00070 -0.00108 0.00023 -0.00002 174 4YZ -0.00702 0.00014 -0.00289 0.00123 0.00014 175 23 O 1S 0.00876 -0.00107 0.00286 -0.00217 0.00047 176 2S -0.01801 0.00052 -0.00530 0.00079 -0.00084 177 2PX -0.01628 -0.00529 -0.01814 -0.00941 0.00012 178 2PY 0.01153 0.01863 0.00217 0.01402 -0.00032 179 2PZ -0.01844 0.00492 -0.01790 0.01238 -0.00062 180 3S -0.04320 0.00507 -0.01235 0.02560 -0.00318 181 3PX -0.00836 -0.00586 -0.01120 -0.00237 -0.00051 182 3PY 0.01168 0.01248 0.00208 0.00715 -0.00029 183 3PZ -0.01352 0.00171 -0.01499 0.00820 -0.00036 184 4XX -0.00091 0.00019 -0.00018 -0.00035 0.00017 185 4YY 0.00052 -0.00087 0.00001 -0.00185 0.00010 186 4ZZ 0.00329 -0.00131 0.00143 -0.00130 0.00010 187 4XY 0.00169 -0.00045 0.00112 -0.00031 0.00008 188 4XZ -0.00036 0.00051 -0.00010 0.00020 -0.00002 189 4YZ 0.00028 0.00028 0.00033 0.00009 -0.00002 86 87 88 89 90 86 4YY 0.00185 87 4ZZ -0.00073 0.00144 88 4XY -0.00004 -0.00004 0.00068 89 4XZ -0.00003 -0.00005 -0.00035 0.00116 90 4YZ 0.00010 0.00018 -0.00004 0.00004 0.00068 91 7 H 1S -0.00418 0.00250 -0.00349 -0.00128 0.00187 92 2S -0.00410 0.00328 -0.00492 0.00132 0.00276 93 8 H 1S -0.00239 0.00034 -0.00108 -0.00053 0.00044 94 2S -0.00326 0.00000 -0.00039 -0.00162 -0.00014 95 9 H 1S 0.00021 0.00029 -0.00010 -0.00003 0.00014 96 2S 0.00091 -0.00033 -0.00029 -0.00005 0.00013 97 10 H 1S -0.00104 0.00095 0.00011 -0.00101 -0.00122 98 2S -0.00192 0.00083 0.00012 -0.00109 -0.00120 99 11 H 1S -0.00285 0.00511 0.00019 0.00623 -0.00201 100 2S -0.00229 0.00172 -0.00050 0.00676 -0.00310 101 12 H 1S 0.01706 -0.00935 -0.00076 -0.00008 0.00108 102 2S 0.01612 -0.00794 -0.00068 -0.00028 0.00071 103 13 C 1S 0.00026 -0.00019 -0.00015 -0.00021 -0.00023 104 2S -0.00071 0.00060 0.00053 0.00085 0.00051 105 2PX -0.00003 0.00125 0.00041 0.00087 0.00017 106 2PY -0.00053 -0.00094 0.00063 -0.00055 -0.00003 107 2PZ 0.00085 -0.00045 -0.00033 -0.00018 -0.00028 108 3S -0.00116 0.00104 0.00071 0.00142 0.00060 109 3PX -0.00013 0.00070 0.00059 0.00001 0.00027 110 3PY 0.00020 -0.00087 0.00011 -0.00047 -0.00008 111 3PZ 0.00052 0.00008 0.00024 -0.00048 0.00010 112 4XX -0.00008 -0.00008 0.00011 -0.00021 0.00009 113 4YY 0.00011 0.00007 -0.00010 0.00004 -0.00007 114 4ZZ 0.00001 -0.00006 -0.00008 0.00011 -0.00002 115 4XY -0.00004 0.00009 -0.00003 0.00011 -0.00001 116 4XZ -0.00005 -0.00002 -0.00002 0.00002 0.00000 117 4YZ 0.00009 0.00006 -0.00013 0.00003 -0.00003 118 14 C 1S 0.00110 -0.00072 0.00266 -0.00468 0.00177 119 2S -0.00312 -0.00006 -0.00572 0.00943 -0.00359 120 2PX -0.00441 -0.00088 -0.00554 0.00819 -0.00449 121 2PY 0.00806 -0.00251 -0.00403 -0.00622 -0.00264 122 2PZ -0.00084 -0.00863 -0.00616 0.00150 -0.00257 123 3S -0.00524 0.00101 -0.00602 0.01040 -0.00241 124 3PX -0.00252 0.00042 -0.00176 0.00321 -0.00253 125 3PY 0.00212 0.00007 -0.00159 -0.00354 -0.00081 126 3PZ -0.00104 -0.00283 -0.00280 0.00110 -0.00016 127 4XX -0.00024 -0.00036 0.00027 -0.00045 -0.00017 128 4YY 0.00088 -0.00036 -0.00017 -0.00016 -0.00006 129 4ZZ -0.00038 0.00067 0.00027 0.00015 0.00048 130 4XY -0.00030 0.00016 0.00018 -0.00025 0.00008 131 4XZ -0.00016 0.00004 -0.00038 0.00046 -0.00004 132 4YZ -0.00026 0.00036 0.00013 0.00011 0.00002 133 15 C 1S -0.00124 0.00096 0.00086 -0.00014 0.00058 134 2S 0.00281 -0.00190 -0.00139 0.00012 -0.00089 135 2PX 0.00096 -0.00180 -0.00102 0.00105 -0.00069 136 2PY -0.00725 0.00216 0.00615 0.00108 0.00369 137 2PZ 0.00077 -0.00130 -0.00030 0.00023 -0.00034 138 3S 0.00599 -0.00530 -0.00177 0.00006 -0.00194 139 3PX 0.00016 0.00045 -0.00035 -0.00038 -0.00038 140 3PY -0.00467 0.00092 0.00220 0.00102 0.00146 141 3PZ 0.00007 -0.00120 -0.00043 0.00014 -0.00046 142 4XX -0.00020 0.00018 0.00021 -0.00004 0.00011 143 4YY 0.00014 -0.00013 -0.00034 0.00020 -0.00021 144 4ZZ -0.00018 0.00012 0.00022 -0.00007 0.00018 145 4XY 0.00020 -0.00004 0.00014 -0.00016 0.00013 146 4XZ 0.00010 -0.00022 -0.00008 0.00005 -0.00005 147 4YZ 0.00008 0.00023 0.00017 -0.00009 0.00005 148 16 H 1S 0.00024 -0.00021 -0.00027 0.00046 -0.00020 149 2S 0.00048 -0.00082 -0.00098 0.00052 -0.00064 150 17 H 1S -0.00317 0.00628 0.00255 0.00376 0.00160 151 2S -0.00284 0.00664 0.00326 0.00045 0.00314 152 18 H 1S -0.00131 0.00023 0.00084 0.00026 0.00059 153 2S -0.00220 0.00092 0.00058 -0.00003 0.00056 154 19 H 1S -0.00049 -0.00037 0.00042 -0.00077 0.00033 155 2S -0.00019 -0.00024 0.00079 -0.00167 0.00041 156 20 H 1S -0.00108 0.00021 0.00004 0.00143 -0.00106 157 2S -0.00164 0.00010 -0.00017 0.00275 -0.00103 158 21 H 1S -0.00268 0.00338 0.00026 -0.00696 -0.00211 159 2S -0.00177 -0.00003 0.00177 -0.00636 -0.00316 160 22 O 1S -0.00004 0.00024 -0.00008 0.00037 0.00030 161 2S 0.00011 -0.00052 0.00045 -0.00080 -0.00033 162 2PX -0.00230 -0.00259 0.00319 -0.00269 0.00129 163 2PY 0.00009 0.00015 -0.00002 -0.00018 0.00070 164 2PZ -0.00015 0.00050 0.00149 -0.00089 0.00040 165 3S 0.00112 -0.00066 0.00097 -0.00331 -0.00233 166 3PX -0.00149 -0.00103 0.00273 -0.00254 0.00051 167 3PY -0.00008 -0.00012 0.00018 -0.00006 0.00031 168 3PZ 0.00006 0.00027 0.00146 -0.00085 0.00070 169 4XX -0.00024 -0.00014 -0.00015 0.00037 0.00002 170 4YY 0.00010 -0.00004 0.00001 0.00003 0.00012 171 4ZZ -0.00006 0.00017 0.00011 0.00005 0.00017 172 4XY 0.00008 -0.00017 -0.00001 -0.00018 -0.00004 173 4XZ 0.00002 -0.00011 -0.00003 -0.00012 0.00001 174 4YZ -0.00012 0.00004 0.00010 0.00003 0.00004 175 23 O 1S 0.00003 -0.00029 -0.00005 0.00007 0.00002 176 2S -0.00033 0.00055 0.00022 0.00014 0.00000 177 2PX -0.00164 0.00261 0.00161 -0.00053 0.00111 178 2PY 0.00187 -0.00145 -0.00191 -0.00071 -0.00077 179 2PZ 0.00108 0.00098 -0.00033 -0.00077 0.00003 180 3S 0.00028 0.00222 -0.00046 -0.00081 -0.00043 181 3PX -0.00123 0.00236 0.00107 -0.00051 0.00076 182 3PY 0.00164 -0.00124 -0.00159 -0.00035 -0.00062 183 3PZ 0.00077 0.00068 -0.00020 -0.00050 0.00014 184 4XX -0.00009 -0.00007 0.00007 0.00004 0.00006 185 4YY -0.00008 -0.00001 0.00008 0.00009 0.00005 186 4ZZ -0.00009 -0.00006 -0.00003 0.00010 0.00002 187 4XY -0.00013 -0.00004 0.00004 0.00008 0.00002 188 4XZ 0.00001 0.00002 -0.00001 0.00001 0.00000 189 4YZ 0.00007 -0.00006 -0.00004 -0.00003 -0.00004 91 92 93 94 95 91 7 H 1S 0.21538 92 2S 0.16974 0.15415 93 8 H 1S -0.02168 -0.02570 0.21538 94 2S -0.02570 -0.03236 0.16974 0.15415 95 9 H 1S -0.00964 -0.01680 -0.02043 -0.02514 0.21819 96 2S -0.02043 -0.02606 -0.02130 -0.02621 0.17495 97 10 H 1S -0.00077 -0.00052 0.00203 0.00455 -0.01311 98 2S -0.00017 -0.00038 0.00857 0.01102 -0.01255 99 11 H 1S 0.00203 0.00455 -0.00077 -0.00052 -0.00589 100 2S 0.00857 0.01102 -0.00017 -0.00038 -0.01208 101 12 H 1S -0.02043 -0.02514 -0.00964 -0.01680 0.00068 102 2S -0.02130 -0.02621 -0.02043 -0.02606 -0.00193 103 13 C 1S 0.00007 -0.00004 0.00007 -0.00004 0.00073 104 2S 0.00081 0.00193 0.00081 0.00193 -0.00277 105 2PX 0.00088 0.00386 0.00088 0.00386 -0.00011 106 2PY -0.00339 -0.00543 0.00339 0.00543 0.00447 107 2PZ 0.00012 0.00044 0.00012 0.00044 0.00365 108 3S -0.00052 0.00095 -0.00052 0.00095 -0.00575 109 3PX -0.00204 -0.00121 -0.00204 -0.00121 -0.00090 110 3PY -0.00263 -0.00543 0.00263 0.00543 -0.00104 111 3PZ -0.00164 -0.00227 -0.00164 -0.00227 0.00169 112 4XX -0.00034 -0.00086 -0.00034 -0.00086 -0.00050 113 4YY 0.00014 0.00031 0.00014 0.00031 0.00032 114 4ZZ 0.00046 0.00073 0.00046 0.00073 0.00020 115 4XY 0.00051 0.00121 -0.00051 -0.00121 0.00019 116 4XZ 0.00013 0.00011 0.00013 0.00011 -0.00032 117 4YZ 0.00037 0.00042 -0.00037 -0.00042 -0.00055 118 14 C 1S -0.00395 -0.00581 0.00002 0.00159 -0.00686 119 2S 0.00908 0.01274 -0.00045 -0.00395 0.01344 120 2PX 0.01280 0.02987 0.00341 -0.00170 0.00353 121 2PY -0.00777 -0.01539 0.00193 0.00157 0.03466 122 2PZ 0.01444 0.01843 -0.00055 -0.00359 0.00252 123 3S 0.02237 0.03026 -0.00245 -0.01181 0.04888 124 3PX 0.00206 0.00575 0.00349 0.00327 -0.00005 125 3PY -0.00500 -0.00909 0.00176 0.00186 0.03218 126 3PZ 0.02002 0.02334 -0.00069 -0.00465 0.00062 127 4XX -0.00202 -0.00302 0.00116 0.00263 -0.00084 128 4YY 0.00006 -0.00010 -0.00054 -0.00109 0.00041 129 4ZZ 0.00127 0.00193 -0.00028 -0.00088 -0.00056 130 4XY -0.00027 -0.00065 0.00057 0.00132 -0.00177 131 4XZ 0.00117 0.00279 0.00001 -0.00067 0.00049 132 4YZ -0.00017 -0.00017 0.00075 0.00118 -0.00090 133 15 C 1S 0.00002 0.00159 -0.00395 -0.00581 0.00803 134 2S -0.00045 -0.00395 0.00908 0.01274 -0.01790 135 2PX 0.00341 -0.00170 0.01280 0.02987 -0.02714 136 2PY -0.00193 -0.00157 0.00777 0.01539 -0.02592 137 2PZ -0.00055 -0.00359 0.01444 0.01843 -0.00712 138 3S -0.00245 -0.01181 0.02237 0.03026 -0.04484 139 3PX 0.00349 0.00327 0.00206 0.00575 -0.02038 140 3PY -0.00176 -0.00186 0.00500 0.00909 -0.00086 141 3PZ -0.00069 -0.00465 0.02002 0.02334 -0.00886 142 4XX 0.00116 0.00263 -0.00202 -0.00302 -0.00091 143 4YY -0.00054 -0.00109 0.00006 -0.00010 0.00662 144 4ZZ -0.00028 -0.00088 0.00127 0.00193 -0.00235 145 4XY -0.00057 -0.00132 0.00027 0.00065 0.00498 146 4XZ 0.00001 -0.00067 0.00117 0.00279 -0.00026 147 4YZ -0.00075 -0.00118 0.00017 0.00017 0.00339 148 16 H 1S 0.00138 0.00276 0.00138 0.00276 0.00142 149 2S 0.00331 0.00528 0.00331 0.00528 0.00336 150 17 H 1S -0.00005 0.00177 -0.00009 -0.00030 -0.00622 151 2S 0.00584 0.00722 0.00166 0.00127 -0.01246 152 18 H 1S -0.00009 -0.00030 -0.00005 0.00177 -0.01629 153 2S 0.00166 0.00127 0.00584 0.00723 -0.01794 154 19 H 1S -0.00174 -0.00412 -0.00174 -0.00412 -0.00240 155 2S -0.00419 -0.00744 -0.00419 -0.00744 -0.00153 156 20 H 1S 0.00317 0.01091 -0.00675 -0.01821 -0.01156 157 2S 0.00797 0.01919 -0.01825 -0.03159 -0.00962 158 21 H 1S -0.00675 -0.01821 0.00317 0.01091 -0.00652 159 2S -0.01825 -0.03159 0.00797 0.01919 -0.01110 160 22 O 1S 0.00193 0.00380 -0.00104 -0.00270 0.00023 161 2S -0.00320 -0.00777 0.00250 0.00669 -0.00182 162 2PX -0.01311 -0.02873 0.00234 0.00933 -0.00875 163 2PY -0.00090 -0.00673 -0.00019 0.00689 -0.01135 164 2PZ -0.00623 -0.00653 -0.00147 -0.00487 0.00543 165 3S -0.01665 -0.02494 0.00742 0.01531 -0.00101 166 3PX -0.01378 -0.02486 0.00278 0.00865 -0.00743 167 3PY -0.00189 -0.00627 -0.00018 0.00506 -0.01043 168 3PZ -0.00520 -0.00705 -0.00077 -0.00296 0.00472 169 4XX 0.00089 0.00108 -0.00031 -0.00063 -0.00054 170 4YY 0.00023 0.00013 -0.00014 0.00010 -0.00042 171 4ZZ 0.00045 0.00074 0.00015 0.00015 -0.00047 172 4XY -0.00071 -0.00157 0.00012 0.00044 0.00061 173 4XZ 0.00014 0.00023 0.00001 -0.00010 0.00012 174 4YZ -0.00006 0.00002 0.00010 0.00010 -0.00042 175 23 O 1S -0.00104 -0.00270 0.00193 0.00380 0.00171 176 2S 0.00250 0.00669 -0.00320 -0.00777 -0.00395 177 2PX 0.00234 0.00933 -0.01311 -0.02873 -0.01258 178 2PY 0.00019 -0.00689 0.00090 0.00673 -0.00547 179 2PZ -0.00147 -0.00487 -0.00623 -0.00653 -0.00302 180 3S 0.00742 0.01531 -0.01665 -0.02493 -0.00380 181 3PX 0.00278 0.00865 -0.01378 -0.02486 -0.00975 182 3PY 0.00018 -0.00506 0.00189 0.00627 -0.00421 183 3PZ -0.00077 -0.00296 -0.00520 -0.00705 -0.00007 184 4XX -0.00031 -0.00063 0.00089 0.00108 -0.00110 185 4YY -0.00014 0.00010 0.00023 0.00013 0.00128 186 4ZZ 0.00015 0.00015 0.00045 0.00074 -0.00011 187 4XY -0.00012 -0.00044 0.00071 0.00157 -0.00011 188 4XZ 0.00001 -0.00010 0.00014 0.00023 0.00006 189 4YZ -0.00010 -0.00010 0.00006 -0.00002 0.00090 96 97 98 99 100 96 2S 0.16163 97 10 H 1S -0.01040 0.21534 98 2S -0.00952 0.17001 0.15203 99 11 H 1S -0.01547 -0.02797 -0.03219 0.21534 100 2S -0.02102 -0.03219 -0.03529 0.17001 0.15203 101 12 H 1S -0.00193 -0.00589 -0.01208 -0.01311 -0.01255 102 2S -0.00006 -0.01547 -0.02102 -0.01040 -0.00952 103 13 C 1S 0.00353 -0.00149 -0.00191 -0.00149 -0.00191 104 2S -0.01131 0.00355 0.00530 0.00355 0.00530 105 2PX -0.00831 0.00278 0.00572 0.00278 0.00572 106 2PY -0.00240 0.00100 0.00267 -0.00100 -0.00267 107 2PZ 0.01297 0.00486 0.00691 0.00486 0.00691 108 3S -0.01509 0.00531 0.00627 0.00531 0.00627 109 3PX -0.00511 -0.00303 -0.00197 -0.00303 -0.00197 110 3PY -0.00194 -0.00226 -0.00180 0.00226 0.00180 111 3PZ 0.00517 0.00348 0.00336 0.00348 0.00336 112 4XX -0.00103 -0.00051 -0.00071 -0.00051 -0.00071 113 4YY 0.00102 -0.00025 0.00001 -0.00025 0.00001 114 4ZZ 0.00058 0.00029 0.00027 0.00029 0.00027 115 4XY 0.00010 -0.00012 0.00041 0.00012 -0.00041 116 4XZ 0.00005 -0.00030 -0.00012 -0.00030 -0.00012 117 4YZ 0.00021 -0.00004 0.00052 0.00004 -0.00052 118 14 C 1S -0.00969 -0.00018 -0.00165 -0.00664 -0.00816 119 2S 0.01909 -0.00114 -0.00020 0.01694 0.02482 120 2PX 0.01126 -0.00095 0.00233 0.02581 0.04248 121 2PY 0.06571 0.00249 0.00193 -0.01011 -0.01536 122 2PZ 0.01303 -0.00089 -0.00233 0.02337 0.04585 123 3S 0.05778 0.00604 0.01199 0.02454 0.03224 124 3PX 0.00045 -0.00432 -0.00621 0.02908 0.03527 125 3PY 0.04614 0.00987 0.00847 -0.01825 -0.02212 126 3PZ 0.00380 0.00035 0.00200 0.00909 0.01870 127 4XX -0.00114 0.00034 0.00020 0.00087 0.00057 128 4YY 0.00134 0.00016 0.00011 0.00016 0.00020 129 4ZZ -0.00181 -0.00005 0.00001 -0.00272 -0.00312 130 4XY -0.00169 0.00091 0.00142 -0.00073 -0.00107 131 4XZ 0.00162 0.00014 0.00074 -0.00063 -0.00041 132 4YZ -0.00131 0.00069 0.00158 -0.00068 -0.00129 133 15 C 1S 0.01086 -0.00664 -0.00816 -0.00018 -0.00165 134 2S -0.02004 0.01694 0.02482 -0.00114 -0.00020 135 2PX -0.04120 0.02581 0.04248 -0.00095 0.00233 136 2PY -0.05931 0.01011 0.01536 -0.00249 -0.00193 137 2PZ -0.01714 0.02337 0.04585 -0.00089 -0.00233 138 3S -0.04571 0.02454 0.03224 0.00604 0.01199 139 3PX -0.02158 0.02908 0.03526 -0.00432 -0.00621 140 3PY -0.01065 0.01825 0.02212 -0.00987 -0.00847 141 3PZ -0.01394 0.00909 0.01871 0.00035 0.00200 142 4XX -0.00253 0.00087 0.00057 0.00034 0.00020 143 4YY 0.00807 0.00016 0.00020 0.00016 0.00011 144 4ZZ -0.00335 -0.00272 -0.00312 -0.00005 0.00001 145 4XY 0.00239 0.00073 0.00107 -0.00091 -0.00142 146 4XZ -0.00171 -0.00063 -0.00041 0.00014 0.00074 147 4YZ 0.00252 0.00068 0.00129 -0.00069 -0.00158 148 16 H 1S 0.00403 0.00363 0.00572 0.00363 0.00572 149 2S 0.00883 -0.00035 0.00174 -0.00035 0.00174 150 17 H 1S -0.01824 0.00209 0.00483 -0.01086 -0.01936 151 2S -0.02491 0.00613 0.00875 -0.02316 -0.03268 152 18 H 1S -0.01947 -0.01086 -0.01936 0.00209 0.00483 153 2S -0.02110 -0.02316 -0.03268 0.00613 0.00875 154 19 H 1S -0.00351 -0.00208 -0.00374 -0.00208 -0.00374 155 2S -0.00165 -0.00581 -0.00777 -0.00581 -0.00777 156 20 H 1S -0.00805 -0.02492 -0.04767 0.01573 0.03051 157 2S -0.00362 -0.04827 -0.04978 0.02910 0.04107 158 21 H 1S -0.01580 0.01573 0.03051 -0.02492 -0.04767 159 2S -0.02033 0.02910 0.04107 -0.04827 -0.04978 160 22 O 1S -0.00077 0.00027 0.00035 -0.00141 -0.00158 161 2S -0.00013 -0.00065 0.00016 0.00168 0.00193 162 2PX -0.02468 0.00015 -0.00828 0.00438 0.00988 163 2PY -0.01731 0.00218 0.00170 0.00106 -0.00060 164 2PZ -0.00035 -0.00388 -0.01204 0.00381 0.01921 165 3S 0.00658 -0.00195 -0.00531 0.01307 0.01064 166 3PX -0.01885 0.00028 -0.00721 0.00403 0.00695 167 3PY -0.01470 0.00134 0.00038 0.00499 0.00349 168 3PZ -0.00032 -0.00358 -0.00940 -0.00007 0.00947 169 4XX -0.00078 -0.00039 -0.00038 0.00044 0.00123 170 4YY -0.00098 0.00011 0.00028 -0.00019 -0.00029 171 4ZZ -0.00065 0.00012 0.00054 -0.00145 -0.00165 172 4XY 0.00065 -0.00006 -0.00043 0.00018 0.00033 173 4XZ 0.00008 -0.00004 -0.00012 -0.00033 0.00014 174 4YZ -0.00094 -0.00003 -0.00016 0.00042 0.00120 175 23 O 1S -0.00532 -0.00141 -0.00158 0.00027 0.00035 176 2S 0.01031 0.00168 0.00193 -0.00065 0.00016 177 2PX -0.01448 0.00438 0.00988 0.00015 -0.00828 178 2PY 0.02174 -0.00106 0.00060 -0.00218 -0.00170 179 2PZ -0.00417 0.00381 0.01921 -0.00388 -0.01204 180 3S 0.02419 0.01307 0.01064 -0.00195 -0.00531 181 3PX -0.01040 0.00403 0.00694 0.00028 -0.00721 182 3PY 0.01409 -0.00499 -0.00349 -0.00134 -0.00038 183 3PZ 0.00061 -0.00007 0.00947 -0.00358 -0.00940 184 4XX -0.00164 0.00044 0.00123 -0.00039 -0.00038 185 4YY -0.00067 -0.00019 -0.00029 0.00011 0.00028 186 4ZZ -0.00030 -0.00145 -0.00165 0.00012 0.00054 187 4XY -0.00039 -0.00018 -0.00033 0.00006 0.00043 188 4XZ -0.00028 -0.00033 0.00014 -0.00004 -0.00012 189 4YZ 0.00125 -0.00042 -0.00120 0.00003 0.00016 101 102 103 104 105 101 12 H 1S 0.21819 102 2S 0.17495 0.16163 103 13 C 1S 0.00073 0.00353 2.04972 104 2S -0.00277 -0.01131 -0.06453 0.34155 105 2PX -0.00011 -0.00831 0.01452 -0.02660 0.42262 106 2PY -0.00447 0.00240 0.00000 0.00000 0.00000 107 2PZ 0.00365 0.01297 -0.01345 0.01995 0.04021 108 3S -0.00575 -0.01509 -0.14876 0.25573 -0.04029 109 3PX -0.00090 -0.00511 0.00761 -0.01783 0.15692 110 3PY 0.00104 0.00194 0.00000 0.00000 0.00000 111 3PZ 0.00169 0.00517 -0.01396 0.02518 0.00686 112 4XX -0.00050 -0.00103 -0.01769 0.00026 -0.02258 113 4YY 0.00032 0.00102 -0.01315 -0.01013 0.01678 114 4ZZ 0.00020 0.00058 -0.01728 -0.00123 0.00697 115 4XY -0.00019 -0.00010 0.00000 0.00000 0.00000 116 4XZ -0.00032 0.00005 -0.00059 0.00098 -0.01422 117 4YZ 0.00055 -0.00021 0.00000 0.00000 0.00000 118 14 C 1S 0.00803 0.01086 -0.00308 0.00555 0.01138 119 2S -0.01790 -0.02004 0.00579 -0.01478 -0.02844 120 2PX -0.02714 -0.04120 -0.00779 0.01911 0.03164 121 2PY 0.02592 0.05931 0.01125 -0.03453 -0.02057 122 2PZ -0.00712 -0.01714 0.00495 -0.01146 -0.02104 123 3S -0.04484 -0.04571 0.00768 -0.01100 -0.04656 124 3PX -0.02038 -0.02158 -0.00446 0.00642 0.01638 125 3PY 0.00086 0.01065 0.00851 -0.02021 -0.00781 126 3PZ -0.00886 -0.01394 0.00220 -0.00014 -0.01244 127 4XX -0.00091 -0.00253 0.00015 0.00013 0.00350 128 4YY 0.00662 0.00807 0.00103 -0.00290 -0.00371 129 4ZZ -0.00235 -0.00335 -0.00126 0.00283 0.00312 130 4XY -0.00498 -0.00239 0.00199 -0.00468 -0.00544 131 4XZ -0.00026 -0.00171 -0.00025 0.00014 -0.00203 132 4YZ -0.00339 -0.00252 -0.00092 0.00220 0.00299 133 15 C 1S -0.00686 -0.00969 -0.00308 0.00555 0.01138 134 2S 0.01344 0.01909 0.00579 -0.01478 -0.02844 135 2PX 0.00353 0.01126 -0.00779 0.01911 0.03164 136 2PY -0.03466 -0.06571 -0.01125 0.03453 0.02057 137 2PZ 0.00252 0.01303 0.00495 -0.01146 -0.02104 138 3S 0.04888 0.05778 0.00768 -0.01100 -0.04656 139 3PX -0.00005 0.00045 -0.00446 0.00642 0.01638 140 3PY -0.03218 -0.04614 -0.00851 0.02021 0.00781 141 3PZ 0.00062 0.00380 0.00220 -0.00014 -0.01244 142 4XX -0.00084 -0.00114 0.00015 0.00013 0.00350 143 4YY 0.00041 0.00134 0.00103 -0.00290 -0.00371 144 4ZZ -0.00056 -0.00181 -0.00126 0.00283 0.00312 145 4XY 0.00177 0.00169 -0.00199 0.00468 0.00544 146 4XZ 0.00049 0.00162 -0.00025 0.00014 -0.00203 147 4YZ 0.00090 0.00131 0.00092 -0.00220 -0.00299 148 16 H 1S 0.00142 0.00403 -0.05890 0.11967 0.05250 149 2S 0.00336 0.00883 -0.00968 0.02953 0.06743 150 17 H 1S -0.01629 -0.01947 -0.00579 0.01551 0.01448 151 2S -0.01794 -0.02110 -0.00715 0.01918 0.02196 152 18 H 1S -0.00622 -0.01824 -0.00579 0.01551 0.01448 153 2S -0.01246 -0.02491 -0.00715 0.01918 0.02196 154 19 H 1S -0.00240 -0.00351 -0.05956 0.12484 -0.26666 155 2S -0.00153 -0.00165 -0.01408 0.03991 -0.21442 156 20 H 1S -0.00652 -0.01580 0.00202 -0.00554 -0.00367 157 2S -0.01110 -0.02033 0.00138 -0.00460 -0.00344 158 21 H 1S -0.01156 -0.00805 0.00202 -0.00554 -0.00367 159 2S -0.00962 -0.00362 0.00138 -0.00460 -0.00344 160 22 O 1S 0.00171 -0.00532 0.00395 -0.00220 -0.01679 161 2S -0.00395 0.01031 -0.00792 0.00426 0.04138 162 2PX -0.01258 -0.01448 0.02470 -0.04924 -0.05164 163 2PY 0.00547 -0.02174 -0.06117 0.13492 0.14865 164 2PZ -0.00302 -0.00417 -0.02477 0.05056 0.05333 165 3S -0.00380 0.02419 0.02195 -0.05772 0.02484 166 3PX -0.00975 -0.01040 0.00610 -0.01379 -0.03279 167 3PY 0.00421 -0.01409 -0.03573 0.07825 0.08418 168 3PZ -0.00007 0.00061 -0.00807 0.01752 0.01594 169 4XX -0.00110 -0.00164 0.00010 -0.00081 -0.01035 170 4YY 0.00128 -0.00067 -0.00705 0.01316 0.01108 171 4ZZ -0.00011 -0.00030 0.00003 0.00008 0.00091 172 4XY 0.00011 0.00039 0.00292 -0.00543 0.00404 173 4XZ 0.00006 -0.00028 0.00128 -0.00176 0.00245 174 4YZ -0.00090 -0.00125 -0.00380 0.00698 0.00546 175 23 O 1S 0.00023 -0.00077 0.00395 -0.00220 -0.01679 176 2S -0.00182 -0.00013 -0.00792 0.00426 0.04138 177 2PX -0.00875 -0.02468 0.02470 -0.04924 -0.05164 178 2PY 0.01135 0.01731 0.06117 -0.13492 -0.14865 179 2PZ 0.00543 -0.00035 -0.02477 0.05056 0.05333 180 3S -0.00101 0.00658 0.02195 -0.05772 0.02484 181 3PX -0.00743 -0.01885 0.00610 -0.01379 -0.03279 182 3PY 0.01043 0.01470 0.03573 -0.07825 -0.08418 183 3PZ 0.00472 -0.00032 -0.00807 0.01752 0.01594 184 4XX -0.00054 -0.00078 0.00010 -0.00081 -0.01035 185 4YY -0.00042 -0.00098 -0.00705 0.01316 0.01108 186 4ZZ -0.00047 -0.00065 0.00003 0.00008 0.00091 187 4XY -0.00061 -0.00065 -0.00292 0.00543 -0.00404 188 4XZ 0.00012 0.00008 0.00128 -0.00176 0.00245 189 4YZ 0.00042 0.00094 0.00380 -0.00698 -0.00546 106 107 108 109 110 106 2PY 0.29824 107 2PZ 0.00000 0.42344 108 3S 0.00000 0.05637 0.22668 109 3PX 0.00000 0.01725 -0.01239 0.06349 110 3PY 0.07149 0.00000 0.00000 0.00000 0.02925 111 3PZ 0.00000 0.13629 0.02738 0.00431 0.00000 112 4XX 0.00000 -0.01142 0.00191 -0.00713 0.00000 113 4YY 0.00000 -0.01525 -0.01227 0.00573 0.00000 114 4ZZ 0.00000 0.02538 0.00272 0.00143 0.00000 115 4XY 0.02211 0.00000 0.00000 0.00000 0.00414 116 4XZ 0.00000 0.00813 0.00342 -0.00449 0.00000 117 4YZ -0.01931 0.00000 0.00000 0.00000 -0.00172 118 14 C 1S -0.00175 -0.00675 0.00986 0.00953 -0.00159 119 2S 0.00516 0.01581 -0.01175 -0.01603 0.00393 120 2PX -0.04268 -0.02352 0.02933 0.01374 -0.03518 121 2PY -0.02461 0.02121 -0.05257 -0.01916 -0.00001 122 2PZ 0.03248 0.00367 -0.02244 -0.01506 0.03103 123 3S -0.01773 0.02699 -0.00158 -0.02006 -0.00524 124 3PX -0.03932 -0.02182 0.00456 0.00782 -0.01617 125 3PY -0.02951 0.00642 -0.02745 -0.00701 -0.00026 126 3PZ 0.01589 -0.00538 -0.00203 -0.00531 0.00870 127 4XX 0.00217 -0.00147 -0.00221 0.00008 0.00420 128 4YY 0.00183 0.00285 -0.00284 -0.00181 -0.00076 129 4ZZ -0.00489 -0.00240 0.00379 0.00264 -0.00320 130 4XY 0.00848 0.00539 -0.00422 -0.00239 0.00290 131 4XZ -0.00016 0.00171 0.00202 -0.00104 -0.00130 132 4YZ -0.00440 -0.00159 0.00217 0.00114 -0.00215 133 15 C 1S 0.00175 -0.00675 0.00986 0.00953 0.00159 134 2S -0.00516 0.01581 -0.01175 -0.01603 -0.00393 135 2PX 0.04268 -0.02352 0.02933 0.01374 0.03518 136 2PY -0.02461 -0.02121 0.05257 0.01916 -0.00001 137 2PZ -0.03248 0.00367 -0.02244 -0.01506 -0.03103 138 3S 0.01773 0.02699 -0.00158 -0.02006 0.00524 139 3PX 0.03932 -0.02182 0.00456 0.00782 0.01617 140 3PY -0.02951 -0.00642 0.02745 0.00701 -0.00026 141 3PZ -0.01589 -0.00538 -0.00203 -0.00531 -0.00870 142 4XX -0.00217 -0.00147 -0.00221 0.00008 -0.00420 143 4YY -0.00183 0.00285 -0.00284 -0.00181 0.00076 144 4ZZ 0.00489 -0.00240 0.00379 0.00264 0.00320 145 4XY 0.00848 -0.00539 0.00422 0.00239 0.00290 146 4XZ 0.00016 0.00171 0.00202 -0.00104 0.00130 147 4YZ -0.00440 0.00159 -0.00217 -0.00114 -0.00215 148 16 H 1S 0.00000 0.27016 0.11442 0.01407 0.00000 149 2S 0.00000 0.23460 0.03760 0.01489 0.00000 150 17 H 1S -0.02639 -0.01199 0.02600 0.01228 -0.02375 151 2S -0.02996 -0.02585 0.02600 0.01714 -0.02554 152 18 H 1S 0.02639 -0.01199 0.02600 0.01228 0.02375 153 2S 0.02996 -0.02585 0.02600 0.01714 0.02554 154 19 H 1S 0.00000 -0.08192 0.10271 -0.09791 0.00000 155 2S 0.00000 -0.08791 0.03291 -0.07332 0.00000 156 20 H 1S -0.00404 -0.00936 -0.00891 0.00375 0.00181 157 2S -0.00620 0.00004 -0.00791 0.00288 0.00548 158 21 H 1S 0.00404 -0.00936 -0.00891 0.00375 -0.00181 159 2S 0.00620 0.00004 -0.00791 0.00288 -0.00548 160 22 O 1S 0.02922 0.01440 0.02845 0.00403 0.00279 161 2S -0.06920 -0.03428 -0.07198 -0.00867 -0.00236 162 2PX 0.12564 0.05259 -0.02767 -0.00617 0.04843 163 2PY -0.22010 -0.13669 0.09673 0.05417 -0.01087 164 2PZ -0.13607 -0.04642 0.03549 0.03982 -0.07185 165 3S -0.03652 -0.02559 -0.13641 -0.01805 0.00581 166 3PX 0.04772 0.01391 -0.00386 -0.00242 0.01925 167 3PY -0.13281 -0.08210 0.05701 0.03101 -0.00156 168 3PZ -0.06867 -0.04167 0.01010 0.02013 -0.04221 169 4XX 0.00287 0.00020 0.00038 -0.00348 0.00090 170 4YY -0.00936 -0.01013 0.00981 0.00390 -0.00041 171 4ZZ 0.00022 0.00801 0.00231 0.00081 -0.00111 172 4XY 0.00152 0.00329 -0.00418 0.00190 0.00179 173 4XZ 0.00103 -0.00250 -0.00071 0.00161 -0.00025 174 4YZ -0.00607 0.00242 0.00533 0.00271 -0.00272 175 23 O 1S -0.02922 0.01440 0.02845 0.00403 -0.00279 176 2S 0.06920 -0.03428 -0.07198 -0.00867 0.00236 177 2PX -0.12564 0.05259 -0.02767 -0.00617 -0.04843 178 2PY -0.22010 0.13669 -0.09673 -0.05417 -0.01087 179 2PZ 0.13607 -0.04642 0.03549 0.03982 0.07185 180 3S 0.03652 -0.02559 -0.13641 -0.01805 -0.00581 181 3PX -0.04772 0.01391 -0.00386 -0.00242 -0.01925 182 3PY -0.13281 0.08210 -0.05701 -0.03101 -0.00156 183 3PZ 0.06867 -0.04167 0.01010 0.02013 0.04221 184 4XX -0.00287 0.00020 0.00038 -0.00348 -0.00090 185 4YY 0.00936 -0.01013 0.00981 0.00390 0.00041 186 4ZZ -0.00022 0.00801 0.00231 0.00081 0.00111 187 4XY 0.00152 -0.00329 0.00418 -0.00190 0.00179 188 4XZ -0.00103 -0.00250 -0.00071 0.00161 0.00025 189 4YZ -0.00607 -0.00242 -0.00533 -0.00271 -0.00272 111 112 113 114 115 111 3PZ 0.05832 112 4XX -0.00037 0.00328 113 4YY -0.00375 -0.00122 0.00365 114 4ZZ 0.00348 -0.00162 -0.00162 0.00373 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00264 116 4XZ 0.00333 0.00045 -0.00044 -0.00019 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00092 118 14 C 1S -0.00498 -0.00197 0.00179 -0.00058 0.00084 119 2S 0.00886 0.00431 -0.00404 0.00116 -0.00159 120 2PX -0.02023 -0.00992 0.01062 -0.00319 0.00407 121 2PY 0.01804 -0.00069 0.00487 -0.00150 -0.00165 122 2PZ -0.00171 0.00605 -0.00510 0.00138 -0.00178 123 3S 0.01291 0.00423 -0.00352 -0.00024 -0.00173 124 3PX -0.00179 -0.00116 0.00586 -0.00533 -0.00294 125 3PY 0.00829 0.00007 0.00241 -0.00123 -0.00302 126 3PZ 0.00004 0.00421 -0.00246 -0.00124 0.00037 127 4XX -0.00242 -0.00029 -0.00054 0.00103 -0.00005 128 4YY 0.00132 -0.00009 0.00027 -0.00007 0.00042 129 4ZZ 0.00090 0.00016 0.00054 -0.00096 -0.00044 130 4XY 0.00186 -0.00001 0.00003 0.00019 0.00022 131 4XZ -0.00210 -0.00091 0.00003 0.00076 0.00083 132 4YZ -0.00106 -0.00016 -0.00009 0.00016 -0.00004 133 15 C 1S -0.00498 -0.00197 0.00179 -0.00058 -0.00084 134 2S 0.00886 0.00431 -0.00404 0.00116 0.00159 135 2PX -0.02023 -0.00992 0.01062 -0.00319 -0.00407 136 2PY -0.01804 0.00069 -0.00487 0.00150 -0.00165 137 2PZ -0.00171 0.00605 -0.00510 0.00138 0.00178 138 3S 0.01291 0.00423 -0.00352 -0.00024 0.00173 139 3PX -0.00179 -0.00116 0.00586 -0.00533 0.00294 140 3PY -0.00829 -0.00007 -0.00241 0.00123 -0.00302 141 3PZ 0.00004 0.00421 -0.00246 -0.00124 -0.00037 142 4XX -0.00242 -0.00029 -0.00054 0.00103 0.00005 143 4YY 0.00132 -0.00009 0.00027 -0.00007 -0.00042 144 4ZZ 0.00090 0.00016 0.00054 -0.00096 0.00044 145 4XY -0.00186 0.00001 -0.00003 -0.00019 0.00022 146 4XZ -0.00210 -0.00091 0.00003 0.00076 -0.00083 147 4YZ 0.00106 0.00016 0.00009 -0.00016 -0.00004 148 16 H 1S 0.07954 -0.01144 -0.01335 0.02156 0.00000 149 2S 0.04586 -0.01640 -0.01079 0.02665 0.00000 150 17 H 1S 0.00099 -0.00040 0.00121 -0.00252 -0.00084 151 2S 0.00146 0.00122 0.00232 -0.00530 -0.00151 152 18 H 1S 0.00099 -0.00040 0.00121 -0.00252 0.00084 153 2S 0.00146 0.00122 0.00232 -0.00530 0.00150 154 19 H 1S -0.00713 0.01981 -0.01192 -0.01130 0.00000 155 2S -0.00371 0.02032 -0.00680 -0.01478 0.00000 156 20 H 1S -0.01051 0.00043 0.00007 -0.00024 0.00019 157 2S -0.00198 0.00057 0.00095 -0.00137 0.00145 158 21 H 1S -0.01051 0.00043 0.00007 -0.00024 -0.00019 159 2S -0.00198 0.00057 0.00095 -0.00137 -0.00145 160 22 O 1S -0.00201 0.00273 -0.00629 0.00218 0.00411 161 2S 0.00448 -0.00594 0.01485 -0.00420 -0.00962 162 2PX 0.04818 0.02189 -0.01474 -0.00504 -0.00610 163 2PY -0.04758 0.00160 -0.00438 -0.00036 -0.02046 164 2PZ 0.04319 0.00869 0.01703 -0.02861 -0.01822 165 3S 0.01394 -0.00887 0.02371 -0.00805 -0.00741 166 3PX 0.02760 0.01433 -0.00801 -0.00571 -0.00689 167 3PY -0.02849 0.00196 -0.00375 -0.00001 -0.01280 168 3PZ 0.02800 0.00805 0.01126 -0.02074 -0.01158 169 4XX 0.00084 0.00105 -0.00068 -0.00034 -0.00006 170 4YY -0.00374 -0.00001 -0.00038 0.00008 -0.00072 171 4ZZ 0.00170 -0.00048 -0.00031 0.00065 0.00021 172 4XY 0.00215 0.00070 -0.00053 0.00004 -0.00056 173 4XZ -0.00051 0.00013 0.00029 -0.00047 0.00001 174 4YZ 0.00320 0.00005 0.00058 -0.00085 -0.00077 175 23 O 1S -0.00201 0.00273 -0.00629 0.00218 -0.00411 176 2S 0.00448 -0.00594 0.01485 -0.00420 0.00962 177 2PX 0.04818 0.02189 -0.01474 -0.00504 0.00610 178 2PY 0.04758 -0.00160 0.00438 0.00036 -0.02046 179 2PZ 0.04319 0.00869 0.01703 -0.02861 0.01822 180 3S 0.01394 -0.00887 0.02371 -0.00805 0.00741 181 3PX 0.02760 0.01433 -0.00801 -0.00571 0.00689 182 3PY 0.02849 -0.00196 0.00375 0.00001 -0.01280 183 3PZ 0.02800 0.00805 0.01126 -0.02074 0.01158 184 4XX 0.00084 0.00105 -0.00068 -0.00034 0.00006 185 4YY -0.00374 -0.00001 -0.00038 0.00008 0.00072 186 4ZZ 0.00170 -0.00048 -0.00031 0.00065 -0.00021 187 4XY -0.00215 -0.00070 0.00053 -0.00004 -0.00056 188 4XZ -0.00051 0.00013 0.00029 -0.00047 -0.00001 189 4YZ -0.00320 -0.00005 -0.00058 0.00085 -0.00077 116 117 118 119 120 116 4XZ 0.00101 117 4YZ 0.00000 0.00290 118 14 C 1S -0.00016 0.00003 2.05238 119 2S -0.00001 0.00011 -0.05880 0.32843 120 2PX 0.00331 0.00027 -0.01342 0.02699 0.33726 121 2PY -0.00041 0.00279 -0.00315 0.00491 -0.03124 122 2PZ -0.00146 0.00054 0.00984 -0.01367 0.04067 123 3S 0.00224 -0.00074 -0.19344 0.28560 0.06029 124 3PX 0.00109 0.00004 -0.01799 0.03483 0.10396 125 3PY -0.00027 0.00268 -0.01355 0.01288 -0.02813 126 3PZ -0.00018 -0.00121 -0.00347 -0.01042 0.02463 127 4XX -0.00062 0.00098 -0.01362 -0.00741 -0.01031 128 4YY 0.00023 -0.00035 -0.01456 -0.00627 0.00260 129 4ZZ 0.00025 -0.00043 -0.01654 -0.00116 0.00180 130 4XY 0.00033 -0.00045 0.00058 -0.00106 -0.00933 131 4XZ 0.00024 0.00031 -0.00013 -0.00004 0.01842 132 4YZ -0.00017 0.00023 -0.00209 0.00429 0.00060 133 15 C 1S -0.00016 -0.00003 0.01044 -0.02186 -0.00080 134 2S -0.00001 -0.00011 -0.02186 0.03289 -0.00075 135 2PX 0.00331 -0.00027 -0.00080 -0.00075 0.02752 136 2PY 0.00041 0.00279 0.06241 -0.12879 0.00008 137 2PZ -0.00146 -0.00054 -0.00416 0.00564 -0.00679 138 3S 0.00224 0.00074 0.01430 0.01442 0.00367 139 3PX 0.00109 -0.00004 0.00459 -0.01168 0.01445 140 3PY 0.00027 0.00268 0.00446 -0.02680 0.00290 141 3PZ -0.00018 0.00121 -0.00173 0.01305 -0.00568 142 4XX -0.00062 -0.00098 0.00286 -0.00675 -0.00020 143 4YY 0.00023 0.00035 -0.00751 0.01372 -0.00025 144 4ZZ 0.00025 0.00043 0.00234 -0.00572 0.00016 145 4XY -0.00033 -0.00045 0.00033 -0.00107 -0.00740 146 4XZ 0.00024 -0.00031 -0.00033 0.00077 -0.00001 147 4YZ 0.00017 0.00023 -0.00065 0.00081 -0.00226 148 16 H 1S 0.00272 0.00000 -0.00119 0.00285 -0.00760 149 2S 0.00008 0.00000 -0.00056 0.00179 -0.00221 150 17 H 1S 0.00092 -0.00186 -0.05851 0.11574 -0.00437 151 2S 0.00060 -0.00270 -0.01276 0.02892 -0.02116 152 18 H 1S 0.00092 0.00186 0.01005 -0.02228 0.00849 153 2S 0.00060 0.00270 0.01225 -0.02251 0.00741 154 19 H 1S 0.00770 0.00000 -0.00612 0.01421 -0.02788 155 2S 0.00637 0.00000 -0.00599 0.01426 -0.04131 156 20 H 1S 0.00042 0.00002 -0.00174 0.00375 0.00616 157 2S 0.00098 0.00303 -0.00603 0.01279 0.01317 158 21 H 1S 0.00042 -0.00002 0.00428 -0.00924 -0.01013 159 2S 0.00098 -0.00303 0.00442 -0.01125 -0.01085 160 22 O 1S 0.00157 -0.00482 0.00373 -0.00592 0.03098 161 2S -0.00387 0.01149 -0.00731 0.00829 -0.07072 162 2PX 0.00062 -0.01726 -0.05751 0.11582 -0.26694 163 2PY -0.01207 0.02129 -0.02220 0.04227 -0.09407 164 2PZ 0.00478 -0.01353 0.02146 -0.04810 0.11995 165 3S -0.00166 0.01040 0.02129 -0.02777 -0.05844 166 3PX 0.00052 -0.01079 -0.02509 0.05619 -0.15656 167 3PY -0.00732 0.01381 -0.01653 0.03284 -0.07330 168 3PZ 0.00364 -0.01132 0.00812 -0.02055 0.05223 169 4XX 0.00039 -0.00035 -0.00579 0.00928 -0.00140 170 4YY -0.00090 0.00098 -0.00081 -0.00013 -0.00381 171 4ZZ 0.00026 -0.00029 0.00001 -0.00176 0.00227 172 4XY -0.00029 -0.00034 -0.00430 0.00814 -0.01290 173 4XZ 0.00001 -0.00044 0.00352 -0.00560 0.00420 174 4YZ 0.00018 -0.00037 0.00152 -0.00298 0.00544 175 23 O 1S 0.00157 0.00482 -0.00109 0.00490 -0.00673 176 2S -0.00387 -0.01149 0.00446 -0.01209 0.01836 177 2PX 0.00062 0.01726 0.00594 -0.01462 -0.01305 178 2PY 0.01207 0.02129 -0.02072 0.04596 -0.02908 179 2PZ 0.00478 0.01353 -0.00188 0.00380 0.00477 180 3S -0.00166 -0.01040 -0.00358 -0.01124 0.03150 181 3PX 0.00052 0.01079 0.00420 -0.01287 -0.00876 182 3PY 0.00732 0.01381 -0.01475 0.03573 -0.01941 183 3PZ 0.00364 0.01132 -0.00219 0.00383 0.00489 184 4XX 0.00039 0.00035 0.00009 0.00025 -0.00068 185 4YY -0.00090 -0.00098 0.00135 -0.00162 0.00108 186 4ZZ 0.00026 0.00029 0.00042 0.00019 0.00083 187 4XY 0.00029 -0.00034 0.00056 -0.00100 0.00125 188 4XZ 0.00001 0.00044 -0.00009 0.00010 0.00046 189 4YZ -0.00018 -0.00037 -0.00049 0.00128 -0.00149 121 122 123 124 125 121 2PY 0.40983 122 2PZ 0.02465 0.41113 123 3S 0.03596 -0.02064 0.33644 124 3PX -0.01625 0.01505 0.04180 0.05439 125 3PY 0.16585 0.00736 0.03837 -0.00724 0.08236 126 3PZ 0.00926 0.15444 0.00508 0.00824 0.00222 127 4XX -0.00903 0.01752 -0.01155 -0.00480 -0.00249 128 4YY 0.01858 -0.00145 -0.00364 -0.00080 0.00501 129 4ZZ -0.01230 -0.01764 0.00298 0.00271 -0.00380 130 4XY -0.00079 0.00047 -0.00351 -0.00293 -0.00074 131 4XZ 0.00061 -0.00038 0.00313 0.00182 -0.00067 132 4YZ -0.00181 -0.01358 0.00597 0.00007 -0.00035 133 15 C 1S -0.06241 -0.00416 0.01430 0.00459 -0.00446 134 2S 0.12879 0.00564 0.01442 -0.01168 0.02680 135 2PX -0.00008 -0.00679 0.00367 0.01445 -0.00290 136 2PY -0.33914 0.00694 -0.13496 -0.00570 -0.13630 137 2PZ -0.00694 0.00736 0.02995 -0.00688 -0.01219 138 3S 0.13496 0.02995 -0.03812 -0.00894 0.01132 139 3PX 0.00570 -0.00688 -0.00894 0.00511 -0.00027 140 3PY -0.13630 0.01219 -0.01132 0.00027 -0.04414 141 3PZ -0.00676 0.01709 0.01336 0.00164 -0.00717 142 4XX -0.01294 -0.00146 -0.00639 -0.00113 -0.00590 143 4YY 0.01284 0.00000 0.01569 0.00135 0.00732 144 4ZZ -0.00877 -0.00105 -0.00830 0.00040 -0.00392 145 4XY 0.00121 -0.00198 -0.00291 -0.00266 -0.00009 146 4XZ 0.00122 0.00033 -0.00035 -0.00007 0.00007 147 4YZ -0.00044 -0.01121 0.00347 -0.00039 0.00087 148 16 H 1S -0.00309 0.00229 0.00495 -0.02033 -0.00616 149 2S 0.00425 0.01221 -0.00232 -0.03002 -0.00353 150 17 H 1S -0.10810 -0.25303 0.11081 0.01348 -0.03587 151 2S -0.09426 -0.21715 0.03414 0.00623 -0.03080 152 18 H 1S -0.03211 0.01938 -0.05142 0.00125 -0.01887 153 2S -0.05655 0.03288 -0.05069 0.00783 -0.02234 154 19 H 1S -0.00570 0.01478 0.02398 -0.00371 -0.00304 155 2S 0.00392 0.01468 0.02167 0.00035 0.00431 156 20 H 1S -0.00397 0.00451 0.02356 0.00890 -0.00535 157 2S -0.00026 0.01177 0.04135 0.00862 -0.00207 158 21 H 1S 0.00512 -0.01594 -0.02613 -0.00812 0.00540 159 2S 0.00659 -0.03030 -0.02699 -0.00169 0.00164 160 22 O 1S 0.00579 -0.01779 0.04090 -0.00224 0.00715 161 2S -0.02105 0.04079 -0.10188 0.00932 -0.01620 162 2PX -0.09661 0.13531 0.08253 -0.03529 -0.01875 163 2PY -0.00890 0.04002 0.07118 -0.00686 0.04458 164 2PZ 0.03156 -0.04770 0.00476 0.12145 0.01474 165 3S 0.02857 0.04285 -0.16138 0.01972 -0.00314 166 3PX -0.05823 0.06442 0.03680 -0.01046 -0.00993 167 3PY -0.01959 0.03484 0.04946 -0.00781 0.02483 168 3PZ 0.01856 -0.04080 0.01280 0.07468 0.00978 169 4XX -0.00754 0.00679 0.00853 0.00091 -0.00283 170 4YY 0.00024 0.00152 0.00239 -0.00130 0.00201 171 4ZZ -0.00341 -0.00895 0.00084 -0.00077 -0.00156 172 4XY 0.00509 0.00709 0.00750 -0.00182 0.00375 173 4XZ 0.00181 0.00533 -0.00306 0.00156 0.00058 174 4YZ -0.00332 -0.00092 -0.00134 0.00505 -0.00132 175 23 O 1S -0.00008 0.00555 -0.02015 -0.00338 -0.00811 176 2S -0.01144 -0.01026 0.04191 0.00595 0.01233 177 2PX -0.04711 -0.00161 -0.02137 -0.01149 -0.02824 178 2PY 0.07001 0.01296 0.11770 0.01706 0.08227 179 2PZ 0.03141 -0.00904 0.01158 0.01063 0.01988 180 3S 0.03253 -0.04354 0.07245 0.02059 0.04694 181 3PX -0.03326 -0.00528 -0.01635 -0.00941 -0.01799 182 3PY 0.05647 0.01162 0.08205 0.01052 0.05840 183 3PZ 0.02559 -0.00852 0.00914 0.00859 0.01588 184 4XX -0.00329 0.00118 0.00036 -0.00044 -0.00204 185 4YY -0.00366 0.00068 -0.00604 -0.00073 -0.00421 186 4ZZ -0.00329 0.00167 -0.00124 -0.00014 -0.00144 187 4XY -0.00619 -0.00047 0.00039 0.00123 -0.00119 188 4XZ -0.00047 -0.00092 0.00026 0.00069 0.00001 189 4YZ 0.00354 0.00026 0.00085 -0.00079 0.00136 126 127 128 129 130 126 3PZ 0.06708 127 4XX 0.00392 0.00336 128 4YY 0.00024 -0.00092 0.00183 129 4ZZ -0.00499 -0.00137 -0.00037 0.00221 130 4XY -0.00063 0.00042 -0.00002 -0.00020 0.00129 131 4XZ 0.00024 -0.00031 0.00032 -0.00026 -0.00052 132 4YZ -0.00459 -0.00052 -0.00026 0.00055 -0.00020 133 15 C 1S -0.00173 0.00286 -0.00751 0.00234 -0.00033 134 2S 0.01305 -0.00675 0.01372 -0.00572 0.00107 135 2PX -0.00568 -0.00020 -0.00025 0.00016 0.00740 136 2PY 0.00676 0.01294 -0.01284 0.00877 0.00121 137 2PZ 0.01709 -0.00146 0.00000 -0.00105 0.00198 138 3S 0.01336 -0.00639 0.01569 -0.00830 0.00291 139 3PX 0.00164 -0.00113 0.00135 0.00040 0.00266 140 3PY 0.00717 0.00590 -0.00732 0.00392 -0.00009 141 3PZ 0.01076 0.00007 -0.00087 -0.00077 0.00068 142 4XX 0.00007 0.00041 -0.00040 0.00027 -0.00013 143 4YY -0.00087 -0.00040 0.00004 -0.00030 0.00001 144 4ZZ -0.00077 0.00027 -0.00030 0.00048 0.00001 145 4XY -0.00068 0.00013 -0.00001 -0.00001 0.00022 146 4XZ -0.00120 0.00009 0.00001 -0.00019 0.00049 147 4YZ -0.00394 -0.00050 -0.00006 0.00052 0.00005 148 16 H 1S -0.00642 0.00244 0.00013 -0.00287 0.00122 149 2S -0.00951 0.00635 0.00052 -0.00682 0.00213 150 17 H 1S -0.09139 -0.01300 -0.00564 0.01572 -0.00100 151 2S -0.07240 -0.01183 -0.00417 0.01608 -0.00042 152 18 H 1S 0.00386 0.00232 0.00144 0.00008 -0.00067 153 2S 0.00787 0.00410 -0.00243 0.00107 -0.00133 154 19 H 1S 0.01473 -0.00281 0.00036 0.00078 0.00054 155 2S 0.01615 -0.00396 0.00067 0.00208 0.00108 156 20 H 1S 0.00659 -0.00014 -0.00034 0.00075 -0.00023 157 2S 0.01109 0.00026 -0.00055 0.00014 -0.00052 158 21 H 1S -0.01467 0.00060 -0.00026 0.00002 0.00039 159 2S -0.01867 -0.00179 0.00102 0.00134 0.00136 160 22 O 1S 0.00927 -0.00578 0.00129 0.00202 -0.00461 161 2S -0.02144 0.01419 -0.00292 -0.00408 0.01039 162 2PX 0.05831 0.00477 -0.00995 0.00281 0.01008 163 2PY 0.01318 0.01417 -0.01445 0.00006 -0.01494 164 2PZ 0.01271 -0.03038 0.00548 0.02386 -0.00628 165 3S -0.03167 0.01454 0.00138 -0.00700 0.01561 166 3PX 0.02934 0.00082 -0.00610 0.00410 0.00501 167 3PY 0.01084 0.01068 -0.01027 -0.00057 -0.00884 168 3PZ 0.00598 -0.02111 0.00364 0.01669 -0.00261 169 4XX 0.00310 -0.00006 -0.00040 0.00012 0.00026 170 4YY 0.00108 0.00075 -0.00067 -0.00004 -0.00110 171 4ZZ -0.00275 -0.00058 0.00009 0.00052 -0.00001 172 4XY 0.00281 0.00021 -0.00027 -0.00021 0.00015 173 4XZ 0.00306 -0.00034 0.00022 0.00011 -0.00023 174 4YZ 0.00065 -0.00091 -0.00004 0.00101 -0.00023 175 23 O 1S -0.00135 0.00008 -0.00084 -0.00046 -0.00009 176 2S 0.00473 -0.00010 0.00115 0.00109 0.00022 177 2PX 0.02002 -0.00061 0.00151 0.00144 -0.00661 178 2PY -0.00970 0.00229 -0.00261 -0.00073 0.00335 179 2PZ 0.00614 -0.00058 -0.00143 0.00197 0.00187 180 3S -0.00838 -0.00343 0.00234 0.00317 0.00182 181 3PX 0.01202 0.00019 0.00024 0.00102 -0.00402 182 3PY -0.00596 0.00178 -0.00179 -0.00110 0.00182 183 3PZ 0.00358 -0.00086 -0.00039 0.00151 0.00049 184 4XX 0.00131 -0.00012 0.00016 0.00003 0.00013 185 4YY 0.00076 0.00007 -0.00009 0.00000 -0.00046 186 4ZZ -0.00032 0.00031 -0.00019 -0.00009 0.00012 187 4XY -0.00117 0.00030 -0.00051 0.00024 0.00031 188 4XZ -0.00027 -0.00002 -0.00022 0.00015 -0.00003 189 4YZ -0.00037 -0.00006 0.00024 -0.00025 -0.00008 131 132 133 134 135 131 4XZ 0.00187 132 4YZ 0.00018 0.00104 133 15 C 1S -0.00033 0.00065 2.05238 134 2S 0.00077 -0.00081 -0.05880 0.32843 135 2PX -0.00001 0.00226 -0.01342 0.02699 0.33726 136 2PY -0.00122 -0.00044 0.00315 -0.00491 0.03124 137 2PZ 0.00033 0.01121 0.00984 -0.01367 0.04067 138 3S -0.00035 -0.00346 -0.19344 0.28560 0.06029 139 3PX -0.00007 0.00039 -0.01799 0.03483 0.10396 140 3PY -0.00007 0.00087 0.01355 -0.01288 0.02813 141 3PZ -0.00120 0.00394 -0.00347 -0.01042 0.02463 142 4XX 0.00009 0.00050 -0.01362 -0.00741 -0.01031 143 4YY 0.00001 0.00006 -0.01456 -0.00627 0.00260 144 4ZZ -0.00019 -0.00052 -0.01654 -0.00116 0.00180 145 4XY -0.00049 0.00005 -0.00058 0.00106 0.00933 146 4XZ 0.00008 0.00004 -0.00013 -0.00004 0.01842 147 4YZ -0.00004 0.00068 0.00209 -0.00429 -0.00060 148 16 H 1S 0.00299 0.00058 -0.00119 0.00285 -0.00760 149 2S 0.00595 0.00077 -0.00056 0.00179 -0.00221 150 17 H 1S -0.00093 0.01062 0.01005 -0.02228 0.00849 151 2S -0.00262 0.00863 0.01225 -0.02251 0.00741 152 18 H 1S -0.00049 -0.00763 -0.05851 0.11574 -0.00437 153 2S -0.00147 -0.00695 -0.01276 0.02892 -0.02116 154 19 H 1S -0.00161 -0.00105 -0.00612 0.01421 -0.02788 155 2S -0.00432 -0.00172 -0.00599 0.01426 -0.04132 156 20 H 1S 0.00079 -0.00046 0.00428 -0.00924 -0.01013 157 2S 0.00171 -0.00083 0.00442 -0.01125 -0.01085 158 21 H 1S -0.00088 0.00073 -0.00174 0.00375 0.00616 159 2S -0.00282 0.00084 -0.00603 0.01279 0.01317 160 22 O 1S 0.00427 0.00215 -0.00109 0.00490 -0.00673 161 2S -0.00958 -0.00477 0.00446 -0.01209 0.01836 162 2PX -0.02524 -0.00649 0.00594 -0.01462 -0.01305 163 2PY -0.00694 0.00728 0.02072 -0.04596 0.02908 164 2PZ -0.01220 -0.00159 -0.00188 0.00380 0.00477 165 3S -0.01054 -0.00873 -0.00358 -0.01124 0.03150 166 3PX -0.01689 -0.00349 0.00420 -0.01287 -0.00876 167 3PY -0.00516 0.00419 0.01475 -0.03573 0.01941 168 3PZ -0.01010 -0.00137 -0.00219 0.00383 0.00489 169 4XX -0.00029 -0.00022 0.00009 0.00025 -0.00068 170 4YY -0.00014 0.00054 0.00135 -0.00162 0.00108 171 4ZZ 0.00042 0.00035 0.00042 0.00019 0.00083 172 4XY -0.00112 -0.00015 -0.00056 0.00100 -0.00125 173 4XZ 0.00003 -0.00025 -0.00009 0.00010 0.00046 174 4YZ -0.00048 -0.00004 0.00049 -0.00128 0.00149 175 23 O 1S -0.00015 -0.00020 0.00373 -0.00592 0.03098 176 2S 0.00051 0.00037 -0.00731 0.00829 -0.07072 177 2PX 0.00027 0.00322 -0.05751 0.11582 -0.26694 178 2PY -0.00098 -0.00140 0.02220 -0.04227 0.09407 179 2PZ -0.00268 -0.00172 0.02146 -0.04810 0.11995 180 3S 0.00073 0.00041 0.02129 -0.02777 -0.05844 181 3PX 0.00048 0.00164 -0.02509 0.05619 -0.15656 182 3PY -0.00057 -0.00092 0.01653 -0.03284 0.07330 183 3PZ -0.00164 -0.00148 0.00812 -0.02055 0.05223 184 4XX -0.00002 0.00009 -0.00579 0.00928 -0.00140 185 4YY -0.00005 0.00017 -0.00081 -0.00013 -0.00381 186 4ZZ 0.00015 -0.00028 0.00001 -0.00176 0.00227 187 4XY -0.00001 -0.00014 0.00430 -0.00814 0.01290 188 4XZ -0.00005 0.00022 0.00352 -0.00560 0.00420 189 4YZ 0.00010 0.00002 -0.00152 0.00298 -0.00544 136 137 138 139 140 136 2PY 0.40983 137 2PZ -0.02465 0.41113 138 3S -0.03596 -0.02064 0.33644 139 3PX 0.01625 0.01505 0.04180 0.05439 140 3PY 0.16585 -0.00736 -0.03837 0.00724 0.08236 141 3PZ -0.00926 0.15444 0.00508 0.00824 -0.00222 142 4XX 0.00903 0.01752 -0.01155 -0.00480 0.00249 143 4YY -0.01858 -0.00145 -0.00364 -0.00080 -0.00501 144 4ZZ 0.01230 -0.01764 0.00298 0.00271 0.00380 145 4XY -0.00079 -0.00047 0.00351 0.00293 -0.00074 146 4XZ -0.00061 -0.00038 0.00313 0.00182 0.00067 147 4YZ -0.00181 0.01358 -0.00597 -0.00007 -0.00035 148 16 H 1S 0.00309 0.00229 0.00495 -0.02033 0.00616 149 2S -0.00425 0.01221 -0.00232 -0.03002 0.00353 150 17 H 1S 0.03211 0.01938 -0.05142 0.00125 0.01887 151 2S 0.05655 0.03288 -0.05069 0.00783 0.02234 152 18 H 1S 0.10810 -0.25303 0.11081 0.01348 0.03587 153 2S 0.09426 -0.21715 0.03414 0.00623 0.03080 154 19 H 1S 0.00570 0.01478 0.02398 -0.00371 0.00304 155 2S -0.00392 0.01468 0.02167 0.00035 -0.00431 156 20 H 1S -0.00512 -0.01594 -0.02613 -0.00812 -0.00540 157 2S -0.00659 -0.03030 -0.02699 -0.00169 -0.00164 158 21 H 1S 0.00397 0.00451 0.02356 0.00890 0.00535 159 2S 0.00026 0.01177 0.04135 0.00862 0.00207 160 22 O 1S 0.00008 0.00555 -0.02015 -0.00338 0.00811 161 2S 0.01144 -0.01026 0.04191 0.00595 -0.01233 162 2PX 0.04711 -0.00161 -0.02137 -0.01149 0.02824 163 2PY 0.07001 -0.01296 -0.11770 -0.01706 0.08227 164 2PZ -0.03141 -0.00904 0.01158 0.01063 -0.01988 165 3S -0.03253 -0.04354 0.07245 0.02059 -0.04694 166 3PX 0.03326 -0.00528 -0.01635 -0.00941 0.01799 167 3PY 0.05647 -0.01162 -0.08205 -0.01052 0.05840 168 3PZ -0.02559 -0.00852 0.00914 0.00859 -0.01588 169 4XX 0.00329 0.00118 0.00036 -0.00044 0.00204 170 4YY 0.00366 0.00068 -0.00604 -0.00073 0.00421 171 4ZZ 0.00329 0.00167 -0.00124 -0.00014 0.00144 172 4XY -0.00619 0.00047 -0.00039 -0.00123 -0.00119 173 4XZ 0.00047 -0.00092 0.00026 0.00069 -0.00001 174 4YZ 0.00354 -0.00026 -0.00085 0.00079 0.00136 175 23 O 1S -0.00579 -0.01779 0.04090 -0.00224 -0.00715 176 2S 0.02105 0.04079 -0.10188 0.00932 0.01620 177 2PX 0.09661 0.13531 0.08253 -0.03529 0.01875 178 2PY -0.00890 -0.04002 -0.07118 0.00686 0.04458 179 2PZ -0.03156 -0.04770 0.00476 0.12145 -0.01474 180 3S -0.02857 0.04285 -0.16138 0.01972 0.00314 181 3PX 0.05823 0.06442 0.03680 -0.01046 0.00993 182 3PY -0.01959 -0.03484 -0.04946 0.00781 0.02483 183 3PZ -0.01856 -0.04080 0.01280 0.07468 -0.00978 184 4XX 0.00754 0.00679 0.00853 0.00091 0.00283 185 4YY -0.00024 0.00152 0.00239 -0.00130 -0.00201 186 4ZZ 0.00341 -0.00895 0.00084 -0.00077 0.00156 187 4XY 0.00509 -0.00709 -0.00750 0.00182 0.00375 188 4XZ -0.00181 0.00533 -0.00306 0.00156 -0.00058 189 4YZ -0.00332 0.00092 0.00134 -0.00505 -0.00132 141 142 143 144 145 141 3PZ 0.06708 142 4XX 0.00392 0.00336 143 4YY 0.00024 -0.00092 0.00183 144 4ZZ -0.00499 -0.00137 -0.00037 0.00221 145 4XY 0.00063 -0.00042 0.00002 0.00020 0.00129 146 4XZ 0.00024 -0.00031 0.00032 -0.00026 0.00052 147 4YZ 0.00459 0.00052 0.00026 -0.00055 -0.00020 148 16 H 1S -0.00642 0.00244 0.00013 -0.00287 -0.00122 149 2S -0.00951 0.00635 0.00052 -0.00682 -0.00213 150 17 H 1S 0.00386 0.00232 0.00144 0.00008 0.00067 151 2S 0.00787 0.00410 -0.00243 0.00107 0.00133 152 18 H 1S -0.09139 -0.01300 -0.00564 0.01572 0.00100 153 2S -0.07240 -0.01183 -0.00417 0.01608 0.00042 154 19 H 1S 0.01473 -0.00281 0.00036 0.00078 -0.00054 155 2S 0.01615 -0.00396 0.00067 0.00208 -0.00108 156 20 H 1S -0.01467 0.00060 -0.00026 0.00002 -0.00039 157 2S -0.01867 -0.00179 0.00102 0.00134 -0.00136 158 21 H 1S 0.00659 -0.00014 -0.00034 0.00075 0.00023 159 2S 0.01109 0.00026 -0.00055 0.00014 0.00052 160 22 O 1S -0.00135 0.00008 -0.00084 -0.00046 0.00009 161 2S 0.00473 -0.00010 0.00115 0.00109 -0.00022 162 2PX 0.02002 -0.00061 0.00151 0.00144 0.00661 163 2PY 0.00970 -0.00229 0.00261 0.00073 0.00335 164 2PZ 0.00614 -0.00058 -0.00143 0.00197 -0.00187 165 3S -0.00838 -0.00343 0.00234 0.00317 -0.00182 166 3PX 0.01202 0.00019 0.00024 0.00102 0.00402 167 3PY 0.00596 -0.00178 0.00179 0.00110 0.00182 168 3PZ 0.00358 -0.00086 -0.00039 0.00151 -0.00049 169 4XX 0.00131 -0.00012 0.00016 0.00003 -0.00013 170 4YY 0.00076 0.00007 -0.00009 0.00000 0.00046 171 4ZZ -0.00032 0.00031 -0.00019 -0.00009 -0.00012 172 4XY 0.00117 -0.00030 0.00051 -0.00024 0.00031 173 4XZ -0.00027 -0.00002 -0.00022 0.00015 0.00003 174 4YZ 0.00037 0.00006 -0.00024 0.00025 -0.00008 175 23 O 1S 0.00927 -0.00578 0.00129 0.00202 0.00461 176 2S -0.02144 0.01419 -0.00292 -0.00408 -0.01039 177 2PX 0.05831 0.00477 -0.00995 0.00281 -0.01008 178 2PY -0.01318 -0.01417 0.01445 -0.00006 -0.01494 179 2PZ 0.01271 -0.03038 0.00548 0.02386 0.00628 180 3S -0.03167 0.01454 0.00138 -0.00700 -0.01561 181 3PX 0.02934 0.00082 -0.00610 0.00410 -0.00501 182 3PY -0.01084 -0.01068 0.01027 0.00057 -0.00884 183 3PZ 0.00598 -0.02111 0.00364 0.01669 0.00261 184 4XX 0.00310 -0.00006 -0.00040 0.00012 -0.00026 185 4YY 0.00108 0.00075 -0.00067 -0.00004 0.00110 186 4ZZ -0.00275 -0.00058 0.00009 0.00052 0.00001 187 4XY -0.00281 -0.00021 0.00027 0.00021 0.00015 188 4XZ 0.00306 -0.00034 0.00022 0.00011 0.00023 189 4YZ -0.00065 0.00091 0.00004 -0.00101 -0.00023 146 147 148 149 150 146 4XZ 0.00187 147 4YZ -0.00018 0.00104 148 16 H 1S 0.00299 -0.00058 0.22505 149 2S 0.00595 -0.00077 0.19502 0.21948 150 17 H 1S -0.00049 0.00763 -0.00899 -0.02502 0.22184 151 2S -0.00147 0.00695 -0.02132 -0.04428 0.17497 152 18 H 1S -0.00093 -0.01062 -0.00899 -0.02502 -0.02315 153 2S -0.00262 -0.00863 -0.02132 -0.04428 -0.02292 154 19 H 1S -0.00161 0.00105 -0.04247 -0.09115 0.00142 155 2S -0.00432 0.00172 -0.08063 -0.12034 0.00292 156 20 H 1S -0.00088 -0.00073 -0.00345 0.00721 0.00035 157 2S -0.00282 -0.00084 -0.00261 -0.00020 -0.00343 158 21 H 1S 0.00079 0.00046 -0.00345 0.00721 0.00340 159 2S 0.00171 0.00083 -0.00261 -0.00020 0.01380 160 22 O 1S -0.00015 0.00020 0.00810 0.00316 0.01256 161 2S 0.00051 -0.00037 -0.01794 -0.00563 -0.02758 162 2PX 0.00027 -0.00322 -0.01596 -0.05983 0.00101 163 2PY 0.00098 -0.00140 -0.01285 -0.02727 0.00828 164 2PZ -0.00268 0.00172 -0.07970 -0.17697 0.06435 165 3S 0.00073 -0.00041 -0.04355 -0.02088 -0.06161 166 3PX 0.00048 -0.00164 -0.02003 -0.05549 0.01121 167 3PY 0.00057 -0.00092 -0.00882 -0.01754 0.00312 168 3PZ -0.00164 0.00148 -0.06947 -0.13400 0.05340 169 4XX -0.00002 -0.00009 -0.00187 -0.00335 0.00139 170 4YY -0.00005 -0.00017 0.00042 -0.00099 -0.00007 171 4ZZ 0.00015 0.00028 0.00543 0.00538 0.00561 172 4XY 0.00001 -0.00014 -0.00027 -0.00093 -0.00167 173 4XZ -0.00005 -0.00022 -0.00287 -0.00340 -0.00447 174 4YZ -0.00010 0.00002 0.00141 -0.00386 0.00261 175 23 O 1S 0.00427 -0.00215 0.00810 0.00316 -0.00256 176 2S -0.00958 0.00477 -0.01794 -0.00563 0.00643 177 2PX -0.02524 0.00649 -0.01596 -0.05983 0.01343 178 2PY 0.00694 0.00728 0.01285 0.02727 -0.01109 179 2PZ -0.01220 0.00159 -0.07970 -0.17697 -0.00170 180 3S -0.01054 0.00873 -0.04355 -0.02088 0.01880 181 3PX -0.01689 0.00349 -0.02003 -0.05549 0.00889 182 3PY 0.00516 0.00419 0.00882 0.01754 -0.01047 183 3PZ -0.01010 0.00137 -0.06947 -0.13400 -0.00064 184 4XX -0.00029 0.00022 -0.00187 -0.00335 0.00053 185 4YY -0.00014 -0.00054 0.00042 -0.00099 0.00027 186 4ZZ 0.00042 -0.00035 0.00543 0.00538 -0.00111 187 4XY 0.00112 -0.00015 0.00027 0.00093 0.00111 188 4XZ 0.00003 0.00025 -0.00287 -0.00340 0.00115 189 4YZ 0.00048 -0.00004 -0.00141 0.00386 -0.00068 151 152 153 154 155 151 2S 0.16287 152 18 H 1S -0.02292 0.22184 153 2S -0.01928 0.17497 0.16287 154 19 H 1S 0.00543 0.00142 0.00543 0.22416 155 2S 0.01241 0.00292 0.01241 0.17512 0.16260 156 20 H 1S -0.00301 0.00340 0.00251 0.00226 0.00550 157 2S -0.01101 0.01380 0.01341 0.00274 0.00780 158 21 H 1S 0.00251 0.00035 -0.00301 0.00226 0.00550 159 2S 0.01341 -0.00343 -0.01101 0.00274 0.00780 160 22 O 1S 0.01247 -0.00256 -0.00306 0.01143 0.00764 161 2S -0.02645 0.00643 0.00768 -0.02753 -0.01926 162 2PX 0.00799 0.01343 0.03092 0.05564 0.09602 163 2PY 0.00469 0.01109 0.03155 -0.01368 -0.03264 164 2PZ 0.11852 -0.00170 0.00538 0.03181 0.07566 165 3S -0.05261 0.01880 0.02033 -0.04431 -0.01808 166 3PX 0.02163 0.00889 0.02057 0.04530 0.06914 167 3PY -0.00143 0.01047 0.02584 -0.00458 -0.01540 168 3PZ 0.08786 -0.00064 0.00379 0.03200 0.06599 169 4XX -0.00017 0.00053 0.00097 0.00709 0.00692 170 4YY 0.00024 0.00027 0.00120 -0.00036 -0.00289 171 4ZZ 0.00503 -0.00111 -0.00211 -0.00233 -0.00294 172 4XY -0.00189 -0.00111 -0.00032 -0.00251 0.00063 173 4XZ -0.00191 0.00115 0.00139 -0.00101 0.00034 174 4YZ 0.00483 0.00068 0.00120 0.00019 0.00096 175 23 O 1S -0.00306 0.01256 0.01247 0.01143 0.00764 176 2S 0.00768 -0.02758 -0.02645 -0.02753 -0.01926 177 2PX 0.03092 0.00101 0.00799 0.05564 0.09602 178 2PY -0.03155 -0.00829 -0.00469 0.01368 0.03264 179 2PZ 0.00538 0.06435 0.11852 0.03181 0.07566 180 3S 0.02033 -0.06161 -0.05261 -0.04431 -0.01808 181 3PX 0.02057 0.01121 0.02163 0.04530 0.06914 182 3PY -0.02584 -0.00312 0.00143 0.00458 0.01540 183 3PZ 0.00379 0.05340 0.08786 0.03200 0.06599 184 4XX 0.00097 0.00139 -0.00017 0.00709 0.00692 185 4YY 0.00120 -0.00007 0.00024 -0.00036 -0.00289 186 4ZZ -0.00211 0.00561 0.00503 -0.00233 -0.00294 187 4XY 0.00032 0.00167 0.00189 0.00251 -0.00063 188 4XZ 0.00139 -0.00447 -0.00191 -0.00101 0.00034 189 4YZ -0.00120 -0.00261 -0.00483 -0.00019 -0.00096 156 157 158 159 160 156 20 H 1S 0.21467 157 2S 0.16532 0.15510 158 21 H 1S -0.02551 -0.02907 0.21467 159 2S -0.02907 -0.03507 0.16532 0.15510 160 22 O 1S 0.00044 -0.00017 0.00102 -0.00376 2.07575 161 2S -0.00061 0.00111 -0.00335 0.00533 -0.17678 162 2PX -0.00258 -0.01761 -0.00259 0.02328 0.01563 163 2PY -0.00221 0.00904 0.00226 -0.03100 0.03786 164 2PZ 0.00351 -0.01743 -0.01199 0.05106 0.00178 165 3S -0.00499 -0.00368 0.00042 0.01753 -0.25004 166 3PX -0.00384 -0.01812 0.00193 0.02297 0.00890 167 3PY -0.00246 0.00677 0.00043 -0.02194 0.02527 168 3PZ 0.00295 -0.01225 -0.00758 0.03769 0.00160 169 4XX 0.00055 0.00076 -0.00094 -0.00056 -0.01614 170 4YY -0.00006 0.00046 -0.00072 -0.00271 -0.01239 171 4ZZ 0.00002 -0.00025 0.00028 0.00064 -0.01251 172 4XY -0.00026 -0.00059 0.00002 0.00052 0.00175 173 4XZ 0.00007 -0.00028 0.00070 0.00103 0.00345 174 4YZ 0.00000 -0.00053 -0.00079 0.00165 -0.00124 175 23 O 1S 0.00102 -0.00376 0.00044 -0.00017 0.00092 176 2S -0.00335 0.00533 -0.00061 0.00111 -0.00153 177 2PX -0.00259 0.02328 -0.00258 -0.01761 0.00556 178 2PY -0.00226 0.03100 0.00221 -0.00904 -0.01197 179 2PZ -0.01199 0.05106 0.00351 -0.01743 -0.00870 180 3S 0.00042 0.01752 -0.00499 -0.00368 -0.01360 181 3PX 0.00193 0.02297 -0.00384 -0.01812 0.00770 182 3PY -0.00043 0.02194 0.00246 -0.00677 -0.00533 183 3PZ -0.00758 0.03769 0.00295 -0.01225 -0.00948 184 4XX -0.00094 -0.00056 0.00055 0.00076 0.00054 185 4YY -0.00072 -0.00271 -0.00006 0.00046 0.00035 186 4ZZ 0.00028 0.00064 0.00002 -0.00025 -0.00031 187 4XY -0.00002 -0.00052 0.00026 0.00059 -0.00079 188 4XZ 0.00070 0.00103 0.00007 -0.00028 -0.00012 189 4YZ 0.00079 -0.00165 0.00000 0.00053 0.00055 161 162 163 164 165 161 2S 0.49705 162 2PX -0.03439 0.60707 163 2PY -0.06831 0.02627 0.66105 164 2PZ -0.00984 0.12483 -0.05415 0.76255 165 3S 0.59911 -0.06705 -0.22065 0.01526 0.78392 166 3PX -0.01922 0.36993 0.03442 0.14692 -0.03896 167 3PY -0.04609 0.04155 0.42583 -0.05532 -0.14324 168 3PZ -0.00859 0.12906 -0.05713 0.51401 0.01178 169 4XX -0.00110 0.01575 -0.00383 0.00195 -0.00247 170 4YY -0.00876 -0.00305 0.03945 -0.00533 -0.01941 171 4ZZ -0.00870 -0.00422 -0.00490 0.00007 -0.01016 172 4XY -0.00386 0.02484 0.01038 0.00344 -0.00645 173 4XZ -0.00735 0.00172 -0.00088 0.01092 -0.00733 174 4YZ 0.00245 0.00419 0.00036 0.02935 0.00260 175 23 O 1S -0.00153 0.00556 0.01197 -0.00870 -0.01360 176 2S 0.00309 -0.01078 -0.03068 0.01751 0.02772 177 2PX -0.01078 -0.02030 -0.00013 -0.01059 -0.04079 178 2PY 0.03068 0.00013 0.13282 -0.00988 0.06423 179 2PZ 0.01751 -0.01059 0.00988 -0.00766 0.06748 180 3S 0.02772 -0.04079 -0.06423 0.06748 0.08971 181 3PX -0.01666 -0.01664 0.00146 -0.02522 -0.03327 182 3PY 0.01395 -0.00252 0.10448 -0.01654 0.03354 183 3PZ 0.01957 -0.01732 0.00580 -0.00008 0.05608 184 4XX -0.00096 0.00282 -0.00314 0.00007 -0.00189 185 4YY -0.00116 -0.00042 0.00276 0.00106 -0.00573 186 4ZZ 0.00084 -0.00006 -0.00089 -0.00471 0.00124 187 4XY 0.00193 0.00062 0.00383 0.00054 0.00248 188 4XZ 0.00047 -0.00110 0.00271 0.00104 0.00044 189 4YZ -0.00122 0.00017 -0.00068 -0.00138 -0.00218 166 167 168 169 170 166 3PX 0.23653 167 3PY 0.03463 0.27757 168 3PZ 0.12494 -0.04826 0.35367 169 4XX 0.00904 -0.00150 0.00268 0.00107 170 4YY -0.00096 0.02494 -0.00519 -0.00028 0.00280 171 4ZZ -0.00270 -0.00334 -0.00011 0.00000 -0.00007 172 4XY 0.01493 0.00748 0.00381 0.00042 0.00039 173 4XZ 0.00180 -0.00085 0.00717 -0.00005 0.00002 174 4YZ 0.00529 -0.00053 0.01917 0.00005 -0.00003 175 23 O 1S 0.00770 0.00533 -0.00948 0.00054 0.00035 176 2S -0.01666 -0.01395 0.01957 -0.00096 -0.00116 177 2PX -0.01664 0.00252 -0.01732 0.00282 -0.00042 178 2PY -0.00146 0.10448 -0.00580 0.00314 -0.00276 179 2PZ -0.02522 0.01654 -0.00008 0.00007 0.00106 180 3S -0.03327 -0.03354 0.05608 -0.00189 -0.00573 181 3PX -0.01509 0.00370 -0.02224 0.00161 0.00042 182 3PY -0.00370 0.07945 -0.01080 0.00162 -0.00040 183 3PZ -0.02224 0.01080 0.00348 0.00041 0.00014 184 4XX 0.00161 -0.00162 0.00041 0.00042 -0.00026 185 4YY 0.00042 0.00040 0.00014 -0.00026 0.00085 186 4ZZ -0.00051 -0.00025 -0.00355 0.00004 -0.00017 187 4XY 0.00099 0.00289 0.00072 0.00010 0.00011 188 4XZ -0.00063 0.00170 0.00057 -0.00005 0.00013 189 4YZ 0.00076 -0.00080 -0.00068 0.00001 -0.00013 171 172 173 174 175 171 4ZZ 0.00072 172 4XY -0.00028 0.00151 173 4XZ -0.00002 0.00010 0.00050 174 4YZ 0.00006 0.00002 0.00036 0.00134 175 23 O 1S -0.00031 0.00079 -0.00012 -0.00055 2.07575 176 2S 0.00084 -0.00193 0.00047 0.00122 -0.17678 177 2PX -0.00006 -0.00062 -0.00110 -0.00017 0.01563 178 2PY 0.00089 0.00383 -0.00271 -0.00068 -0.03786 179 2PZ -0.00471 -0.00054 0.00104 0.00138 0.00178 180 3S 0.00124 -0.00248 0.00044 0.00218 -0.25004 181 3PX -0.00051 -0.00099 -0.00063 -0.00076 0.00890 182 3PY 0.00025 0.00289 -0.00170 -0.00080 -0.02527 183 3PZ -0.00355 -0.00072 0.00057 0.00068 0.00160 184 4XX 0.00004 -0.00010 -0.00005 -0.00001 -0.01614 185 4YY -0.00017 -0.00011 0.00013 0.00013 -0.01239 186 4ZZ 0.00012 -0.00004 -0.00007 -0.00005 -0.01251 187 4XY 0.00004 -0.00025 -0.00004 0.00014 -0.00175 188 4XZ -0.00007 0.00004 0.00003 0.00003 0.00345 189 4YZ 0.00005 0.00014 -0.00003 -0.00031 0.00124 176 177 178 179 180 176 2S 0.49705 177 2PX -0.03439 0.60707 178 2PY 0.06831 -0.02627 0.66105 179 2PZ -0.00984 0.12483 0.05415 0.76255 180 3S 0.59911 -0.06705 0.22065 0.01526 0.78392 181 3PX -0.01922 0.36993 -0.03442 0.14692 -0.03896 182 3PY 0.04609 -0.04155 0.42583 0.05532 0.14324 183 3PZ -0.00859 0.12906 0.05713 0.51401 0.01178 184 4XX -0.00110 0.01575 0.00383 0.00195 -0.00247 185 4YY -0.00876 -0.00305 -0.03945 -0.00533 -0.01941 186 4ZZ -0.00870 -0.00422 0.00490 0.00007 -0.01016 187 4XY 0.00386 -0.02484 0.01038 -0.00344 0.00645 188 4XZ -0.00735 0.00172 0.00088 0.01092 -0.00733 189 4YZ -0.00245 -0.00419 0.00036 -0.02935 -0.00260 181 182 183 184 185 181 3PX 0.23653 182 3PY -0.03463 0.27757 183 3PZ 0.12494 0.04826 0.35367 184 4XX 0.00904 0.00150 0.00268 0.00107 185 4YY -0.00096 -0.02494 -0.00519 -0.00028 0.00280 186 4ZZ -0.00270 0.00334 -0.00011 0.00000 -0.00007 187 4XY -0.01493 0.00748 -0.00381 -0.00042 -0.00039 188 4XZ 0.00180 0.00085 0.00717 -0.00005 0.00002 189 4YZ -0.00529 -0.00053 -0.01917 -0.00005 0.00003 186 187 188 189 186 4ZZ 0.00072 187 4XY 0.00028 0.00151 188 4XZ -0.00002 -0.00010 0.00050 189 4YZ -0.00006 0.00002 -0.00036 0.00134 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05399 2 2S -0.01374 0.32469 3 2PX 0.00000 0.00000 0.38944 4 2PY 0.00000 0.00000 0.00000 0.42584 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.35077 6 3S -0.03162 0.21599 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08856 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07830 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12216 10 4XX -0.00137 -0.00192 0.00000 0.00000 0.00000 11 4YY -0.00138 -0.00115 0.00000 0.00000 0.00000 12 4ZZ -0.00099 -0.00897 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00078 0.00000 -0.00373 0.00000 17 2S -0.00078 0.01375 0.00000 0.04897 0.00000 18 2PX 0.00000 0.00000 0.01023 0.00000 0.00000 19 2PY -0.00373 0.04897 0.00000 0.10531 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.03040 21 3S 0.00004 0.00989 0.00000 0.03267 0.00000 22 3PX 0.00000 0.00000 0.01663 0.00000 0.00000 23 3PY -0.00157 0.02386 0.00000 0.01501 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.04430 25 4XX 0.00000 -0.00071 0.00000 -0.00161 0.00000 26 4YY -0.00033 0.00363 0.00000 0.00206 0.00000 27 4ZZ 0.00000 -0.00053 0.00000 -0.00117 0.00000 28 4XY 0.00000 0.00000 0.00269 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00270 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00007 -0.00026 -0.00002 33 2PX 0.00000 -0.00015 -0.00002 -0.00033 -0.00007 34 2PY 0.00000 -0.00023 -0.00007 -0.00048 -0.00002 35 2PZ 0.00000 -0.00004 -0.00008 -0.00008 -0.00001 36 3S 0.00002 -0.00078 -0.00164 -0.00121 -0.00008 37 3PX 0.00009 -0.00144 -0.00024 -0.00305 -0.00047 38 3PY 0.00005 -0.00124 -0.00059 0.00013 0.00033 39 3PZ 0.00003 -0.00045 -0.00075 -0.00075 -0.00044 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00002 41 4YY 0.00000 0.00002 0.00002 0.00008 0.00000 42 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00008 0.00001 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 49 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 2PZ 0.00000 -0.00001 0.00002 -0.00001 -0.00008 51 3S 0.00001 -0.00030 0.00014 -0.00015 -0.00145 52 3PX 0.00000 -0.00001 -0.00001 0.00011 -0.00019 53 3PY 0.00001 -0.00022 -0.00048 0.00005 0.00035 54 3PZ 0.00002 -0.00028 0.00028 -0.00044 -0.00113 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 63 2PX 0.00000 -0.00008 -0.00004 0.00000 -0.00010 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00016 -0.00026 0.00000 -0.00014 66 3S 0.00006 -0.00084 -0.00026 0.00000 -0.00335 67 3PX 0.00007 -0.00074 -0.00010 -0.00005 0.00024 68 3PY 0.00000 0.00004 0.00001 0.00000 0.00015 69 3PZ 0.00014 -0.00200 -0.00254 0.00002 -0.00100 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 71 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 72 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00002 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00002 0.00003 0.00000 0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00020 -0.00084 -0.00023 -0.00023 77 2S -0.00017 0.00482 0.01583 0.00478 0.00445 78 2PX -0.00095 0.01895 0.02890 0.01400 0.01447 79 2PY -0.00024 0.00436 0.01090 -0.00065 0.00307 80 2PZ -0.00026 0.00529 0.01436 0.00375 -0.00014 81 3S -0.00033 0.00593 0.02105 0.00302 0.00579 82 3PX -0.00109 0.01266 0.00600 0.00895 0.00774 83 3PY -0.00053 0.00510 0.00616 -0.00112 0.00172 84 3PZ -0.00028 0.00354 0.00645 0.00235 -0.00121 85 4XX -0.00005 0.00114 -0.00054 0.00084 0.00100 86 4YY 0.00000 -0.00021 -0.00021 -0.00009 -0.00006 87 4ZZ 0.00000 -0.00019 -0.00012 0.00002 -0.00010 88 4XY -0.00004 0.00077 0.00091 0.00001 0.00056 89 4XZ -0.00005 0.00086 0.00108 0.00053 0.00000 90 4YZ -0.00001 0.00023 0.00059 0.00000 0.00000 91 7 H 1S -0.00206 0.03202 0.05309 0.03093 0.01359 92 2S -0.00148 0.01442 0.03447 0.01921 0.00872 93 8 H 1S 0.00000 -0.00020 -0.00011 -0.00061 -0.00003 94 2S 0.00022 -0.00291 -0.00195 -0.00807 -0.00047 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00013 0.00003 0.00044 0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00004 0.00016 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 100 2S 0.00001 -0.00027 -0.00012 0.00001 -0.00027 101 12 H 1S 0.00000 -0.00011 -0.00013 -0.00035 -0.00004 102 2S 0.00011 -0.00173 -0.00167 -0.00496 -0.00050 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00006 -0.00029 0.00000 0.00000 120 2PX 0.00000 -0.00019 -0.00039 0.00000 0.00001 121 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 122 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00003 123 3S 0.00007 -0.00132 -0.00504 -0.00002 -0.00013 124 3PX 0.00016 -0.00108 0.00059 0.00001 0.00021 125 3PY 0.00000 0.00005 0.00017 -0.00012 0.00001 126 3PZ 0.00000 -0.00008 -0.00036 0.00001 -0.00023 127 4XX 0.00000 0.00003 0.00020 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 135 2PX 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 136 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00001 -0.00024 -0.00104 -0.00021 -0.00008 139 3PX 0.00001 -0.00033 -0.00035 -0.00026 0.00002 140 3PY 0.00001 -0.00027 0.00004 0.00002 0.00008 141 3PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00016 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 151 2S 0.00000 -0.00016 -0.00034 0.00006 0.00005 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00012 -0.00005 0.00009 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00003 0.00000 0.00005 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00013 0.00016 0.00002 0.00028 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00002 0.00000 0.00000 166 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.27551 7 3PX 0.00000 0.07837 8 3PY 0.00000 0.00000 0.05822 9 3PZ 0.00000 0.00000 0.00000 0.14293 10 4XX -0.00028 0.00000 0.00000 0.00000 0.00099 11 4YY -0.00160 0.00000 0.00000 0.00000 -0.00013 12 4ZZ -0.00539 0.00000 0.00000 0.00000 0.00009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00004 0.00000 -0.00157 0.00000 0.00000 17 2S 0.00989 0.00000 0.02386 0.00000 -0.00071 18 2PX 0.00000 0.01663 0.00000 0.00000 0.00000 19 2PY 0.03267 0.00000 0.01501 0.00000 -0.00161 20 2PZ 0.00000 0.00000 0.00000 0.04430 0.00000 21 3S -0.01182 0.00000 0.00993 0.00000 -0.00187 22 3PX 0.00000 0.02639 0.00000 0.00000 0.00000 23 3PY 0.00993 0.00000 0.00081 0.00000 -0.00162 24 3PZ 0.00000 0.00000 0.00000 0.07342 0.00000 25 4XX -0.00187 0.00000 -0.00162 0.00000 0.00003 26 4YY 0.00373 0.00000 0.00071 0.00000 -0.00002 27 4ZZ -0.00103 0.00000 -0.00100 0.00000 0.00001 28 4XY 0.00000 0.00087 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00146 0.00000 31 3 C 1S -0.00002 -0.00006 0.00003 -0.00002 0.00000 32 2S -0.00153 -0.00045 -0.00223 -0.00016 0.00000 33 2PX 0.00038 0.00031 0.00004 -0.00021 0.00000 34 2PY -0.00556 -0.00073 -0.00461 -0.00017 0.00000 35 2PZ 0.00026 -0.00012 0.00056 -0.00094 0.00000 36 3S -0.00352 -0.00314 -0.00119 0.00053 0.00001 37 3PX 0.00070 -0.00010 -0.00149 -0.00040 0.00007 38 3PY -0.00969 -0.00180 -0.00162 0.00067 0.00003 39 3PZ 0.00009 -0.00083 0.00062 -0.00312 0.00002 40 4XX -0.00009 -0.00014 -0.00010 0.00024 0.00000 41 4YY 0.00042 0.00006 0.00051 0.00001 0.00000 42 4ZZ -0.00008 0.00017 -0.00018 -0.00012 0.00000 43 4XY 0.00007 0.00001 0.00011 0.00003 0.00000 44 4XZ 0.00000 0.00001 0.00001 0.00005 0.00000 45 4YZ 0.00003 0.00003 0.00003 0.00000 0.00000 46 4 C 1S 0.00001 -0.00001 0.00001 0.00005 0.00000 47 2S -0.00031 0.00016 -0.00026 -0.00121 0.00000 48 2PX -0.00002 0.00009 -0.00021 -0.00048 0.00000 49 2PY -0.00023 -0.00032 0.00006 0.00009 0.00000 50 2PZ -0.00110 0.00006 -0.00095 -0.00204 0.00000 51 3S -0.00272 0.00113 -0.00154 -0.00716 -0.00001 52 3PX -0.00011 0.00001 -0.00019 -0.00062 0.00000 53 3PY -0.00155 -0.00146 0.00000 0.00147 -0.00003 54 3PZ -0.00378 0.00017 -0.00244 -0.00417 0.00000 55 4XX 0.00003 0.00000 0.00002 0.00011 0.00000 56 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 57 4ZZ -0.00005 0.00000 -0.00007 -0.00002 0.00000 58 4XY -0.00001 -0.00001 0.00001 0.00001 0.00000 59 4XZ 0.00000 -0.00001 0.00001 0.00005 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 61 5 C 1S 0.00004 0.00003 0.00000 0.00018 0.00000 62 2S -0.00027 0.00000 -0.00006 -0.00268 0.00000 63 2PX -0.00093 -0.00025 -0.00009 -0.00109 0.00000 64 2PY -0.00001 -0.00003 0.00005 0.00002 0.00000 65 2PZ -0.00015 -0.00019 -0.00023 -0.00144 0.00000 66 3S 0.00182 0.00182 -0.00019 -0.01144 -0.00002 67 3PX -0.00211 -0.00004 -0.00016 -0.00011 -0.00003 68 3PY 0.00013 -0.00005 0.00041 0.00034 0.00000 69 3PZ 0.00208 -0.00002 -0.00029 -0.00117 -0.00007 70 4XX 0.00007 0.00001 0.00001 0.00018 0.00000 71 4YY -0.00007 -0.00002 0.00000 -0.00016 0.00000 72 4ZZ 0.00003 0.00005 -0.00001 0.00009 0.00000 73 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XZ 0.00012 0.00004 0.00001 0.00024 0.00000 75 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 76 6 C 1S 0.00107 0.00027 -0.00026 0.00006 -0.00004 77 2S 0.00018 0.00758 0.00108 0.00220 0.00104 78 2PX 0.02070 0.00591 0.01066 0.00631 -0.00047 79 2PY 0.00898 0.00540 0.00085 0.00156 0.00092 80 2PZ 0.00236 0.00421 0.00324 -0.00022 0.00088 81 3S -0.02559 0.00344 -0.00083 0.00154 0.00165 82 3PX 0.01243 -0.00137 0.00771 0.00453 -0.00021 83 3PY 0.00421 0.00198 0.00106 0.00072 0.00058 84 3PZ -0.00180 0.00111 0.00222 -0.00111 0.00069 85 4XX 0.00198 -0.00064 0.00057 0.00125 0.00005 86 4YY -0.00141 -0.00051 -0.00017 -0.00015 -0.00008 87 4ZZ 0.00029 0.00068 -0.00019 -0.00063 0.00000 88 4XY 0.00036 0.00007 -0.00002 0.00012 -0.00005 89 4XZ 0.00046 0.00014 0.00018 0.00021 -0.00001 90 4YZ 0.00009 0.00011 -0.00002 0.00004 0.00001 91 7 H 1S 0.04354 0.02347 0.01319 0.00596 0.00143 92 2S 0.03186 0.02282 0.00964 0.00558 0.00190 93 8 H 1S -0.00326 -0.00020 -0.00352 -0.00005 0.00000 94 2S -0.01125 -0.00174 -0.01327 -0.00032 0.00022 95 9 H 1S 0.00017 0.00002 0.00035 0.00000 0.00000 96 2S 0.00210 0.00014 0.00336 0.00004 0.00000 97 10 H 1S 0.00006 0.00002 -0.00001 0.00001 0.00000 98 2S 0.00060 0.00004 -0.00010 0.00138 0.00000 99 11 H 1S -0.00030 -0.00006 -0.00003 -0.00078 0.00000 100 2S -0.00199 -0.00055 -0.00005 -0.00034 0.00002 101 12 H 1S -0.00424 -0.00169 0.00025 -0.00050 -0.00001 102 2S -0.01393 -0.00404 -0.00097 -0.00126 -0.00037 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 -0.00001 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 -0.00003 0.00001 0.00000 0.00000 109 3PX -0.00001 -0.00001 0.00002 0.00001 0.00000 110 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 3PZ -0.00002 -0.00005 0.00000 -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 C 1S 0.00008 0.00031 0.00001 0.00000 0.00000 119 2S -0.00153 -0.00487 -0.00008 -0.00008 0.00002 120 2PX -0.00109 -0.00251 -0.00022 -0.00006 0.00014 121 2PY 0.00003 0.00007 -0.00019 0.00000 0.00000 122 2PZ -0.00009 -0.00020 0.00000 -0.00023 0.00001 123 3S -0.00176 -0.01509 -0.00035 -0.00070 0.00025 124 3PX 0.00010 0.00100 -0.00008 0.00023 0.00048 125 3PY 0.00019 0.00029 0.00000 0.00002 -0.00001 126 3PZ -0.00008 -0.00045 -0.00001 0.00044 0.00003 127 4XX -0.00003 0.00047 0.00002 0.00004 0.00000 128 4YY -0.00002 -0.00010 0.00000 -0.00001 0.00000 129 4ZZ 0.00007 -0.00003 0.00000 -0.00001 0.00000 130 4XY 0.00001 0.00001 -0.00005 0.00000 0.00000 131 4XZ -0.00001 -0.00003 0.00000 0.00002 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00001 0.00003 0.00001 0.00000 0.00000 134 2S -0.00013 -0.00074 -0.00020 -0.00010 0.00000 135 2PX -0.00110 -0.00189 -0.00073 -0.00012 0.00000 136 2PY -0.00008 0.00003 0.00001 0.00004 0.00000 137 2PZ -0.00003 -0.00007 -0.00001 0.00019 0.00000 138 3S -0.00230 -0.00420 -0.00226 -0.00046 0.00000 139 3PX -0.00084 -0.00038 -0.00098 -0.00002 0.00003 140 3PY -0.00059 0.00157 -0.00009 0.00024 -0.00005 141 3PZ -0.00015 -0.00016 -0.00012 0.00074 0.00000 142 4XX 0.00000 0.00015 0.00000 0.00001 0.00000 143 4YY 0.00001 -0.00009 0.00002 0.00000 0.00000 144 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 145 4XY -0.00001 0.00001 0.00001 0.00000 0.00000 146 4XZ -0.00001 -0.00001 0.00000 0.00002 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S -0.00004 -0.00006 0.00000 -0.00001 0.00000 150 17 H 1S 0.00009 -0.00024 -0.00002 -0.00035 0.00000 151 2S 0.00185 0.00161 0.00014 -0.00018 -0.00007 152 18 H 1S 0.00003 0.00003 -0.00002 -0.00001 0.00000 153 2S 0.00016 0.00085 -0.00030 0.00070 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00000 0.00000 0.00000 156 20 H 1S 0.00001 -0.00001 0.00001 0.00003 0.00000 157 2S 0.00012 -0.00032 0.00025 0.00075 0.00000 158 21 H 1S 0.00005 0.00008 0.00003 0.00007 0.00000 159 2S 0.00103 0.00083 0.00035 0.00211 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00003 0.00008 0.00001 0.00000 0.00000 163 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 165 3S 0.00009 0.00053 0.00006 -0.00004 0.00000 166 3PX 0.00050 0.00131 0.00016 0.00000 0.00000 167 3PY -0.00007 -0.00011 -0.00001 -0.00001 0.00000 168 3PZ -0.00009 -0.00013 -0.00001 0.00011 0.00000 169 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00003 0.00010 0.00002 -0.00002 0.00000 181 3PX 0.00011 0.00029 0.00007 -0.00004 0.00000 182 3PY 0.00006 0.00015 0.00001 0.00001 0.00000 183 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00088 12 4ZZ 0.00000 0.00081 13 4XY 0.00000 0.00000 0.00146 14 4XZ 0.00000 0.00000 0.00000 0.00054 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 16 2 C 1S -0.00033 0.00000 0.00000 0.00000 0.00000 17 2S 0.00363 -0.00053 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00269 0.00000 0.00000 19 2PY 0.00206 -0.00117 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00270 21 3S 0.00373 -0.00103 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00087 0.00000 0.00000 23 3PY 0.00071 -0.00100 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00146 25 4XX -0.00002 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00004 -0.00006 0.00000 0.00000 0.00000 27 4ZZ -0.00006 0.00003 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00029 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00002 0.00000 0.00001 33 2PX 0.00003 0.00000 0.00005 0.00000 0.00002 34 2PY 0.00003 0.00000 0.00006 0.00000 0.00002 35 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 36 3S 0.00006 0.00000 0.00017 0.00000 0.00005 37 3PX 0.00005 0.00000 0.00006 0.00000 0.00007 38 3PY 0.00008 0.00000 0.00015 0.00001 0.00004 39 3PZ 0.00001 0.00001 0.00006 -0.00001 -0.00002 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00002 0.00000 -0.00001 -0.00003 52 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 53 3PY 0.00003 -0.00001 0.00000 -0.00002 0.00002 54 3PZ -0.00002 0.00002 -0.00002 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00006 0.00000 0.00007 0.00000 66 3S -0.00007 0.00019 0.00000 0.00006 0.00001 67 3PX -0.00002 0.00012 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00003 0.00000 0.00002 69 3PZ -0.00009 0.00043 -0.00001 0.00020 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 -0.00005 -0.00003 -0.00001 77 2S -0.00025 -0.00002 0.00073 0.00058 0.00021 78 2PX -0.00043 -0.00003 0.00092 0.00070 0.00056 79 2PY -0.00010 0.00001 0.00001 0.00047 0.00000 80 2PZ -0.00012 -0.00009 0.00058 0.00000 0.00000 81 3S -0.00058 -0.00022 0.00052 0.00021 0.00010 82 3PX -0.00057 0.00029 0.00011 0.00006 0.00014 83 3PY -0.00044 -0.00014 0.00004 0.00007 0.00004 84 3PZ -0.00018 -0.00034 0.00015 0.00013 0.00005 85 4XX -0.00004 -0.00004 -0.00001 0.00002 -0.00007 86 4YY 0.00002 0.00000 0.00000 -0.00004 0.00000 87 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 89 4XZ -0.00001 0.00000 0.00000 0.00001 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00054 -0.00053 0.00309 0.00102 0.00080 92 2S -0.00079 -0.00009 0.00068 0.00016 0.00017 93 8 H 1S 0.00002 0.00000 0.00007 0.00000 0.00002 94 2S -0.00018 0.00013 0.00031 0.00000 0.00008 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 -0.00001 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 -0.00002 0.00000 -0.00001 -0.00001 101 12 H 1S 0.00006 0.00000 0.00004 -0.00001 0.00001 102 2S 0.00069 -0.00007 0.00013 -0.00005 0.00003 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX -0.00001 -0.00001 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00006 0.00002 0.00000 0.00000 0.00000 124 3PX -0.00011 -0.00010 0.00000 0.00001 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00002 -0.00001 -0.00005 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 140 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00005 -0.00001 -0.00002 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00001 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05399 17 2S -0.01374 0.32469 18 2PX 0.00000 0.00000 0.38944 19 2PY 0.00000 0.00000 0.00000 0.42584 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.35077 21 3S -0.03162 0.21599 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08856 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07830 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12216 25 4XX -0.00137 -0.00192 0.00000 0.00000 0.00000 26 4YY -0.00138 -0.00115 0.00000 0.00000 0.00000 27 4ZZ -0.00099 -0.00897 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00020 -0.00084 -0.00023 -0.00023 32 2S -0.00017 0.00482 0.01583 0.00478 0.00445 33 2PX -0.00095 0.01895 0.02890 0.01400 0.01447 34 2PY -0.00024 0.00436 0.01090 -0.00065 0.00307 35 2PZ -0.00026 0.00529 0.01436 0.00375 -0.00014 36 3S -0.00033 0.00593 0.02105 0.00302 0.00579 37 3PX -0.00109 0.01266 0.00600 0.00895 0.00774 38 3PY -0.00053 0.00510 0.00616 -0.00112 0.00172 39 3PZ -0.00028 0.00354 0.00645 0.00235 -0.00121 40 4XX -0.00005 0.00114 -0.00054 0.00084 0.00100 41 4YY 0.00000 -0.00021 -0.00021 -0.00009 -0.00006 42 4ZZ 0.00000 -0.00019 -0.00012 0.00002 -0.00010 43 4XY -0.00004 0.00077 0.00091 0.00001 0.00056 44 4XZ -0.00005 0.00086 0.00108 0.00053 0.00000 45 4YZ -0.00001 0.00023 0.00059 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 48 2PX 0.00000 -0.00008 -0.00004 0.00000 -0.00010 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.00016 -0.00026 0.00000 -0.00014 51 3S 0.00006 -0.00084 -0.00026 0.00000 -0.00335 52 3PX 0.00007 -0.00074 -0.00010 -0.00005 0.00024 53 3PY 0.00000 0.00004 0.00001 0.00000 0.00015 54 3PZ 0.00014 -0.00200 -0.00254 0.00002 -0.00100 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 56 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 57 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00002 0.00003 0.00000 0.00007 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 63 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 64 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 65 2PZ 0.00000 -0.00001 0.00002 -0.00001 -0.00008 66 3S 0.00001 -0.00030 0.00014 -0.00015 -0.00145 67 3PX 0.00000 -0.00001 -0.00001 0.00011 -0.00019 68 3PY 0.00001 -0.00022 -0.00048 0.00005 0.00035 69 3PZ 0.00002 -0.00028 0.00028 -0.00044 -0.00113 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00007 -0.00026 -0.00002 78 2PX 0.00000 -0.00015 -0.00002 -0.00033 -0.00007 79 2PY 0.00000 -0.00023 -0.00007 -0.00048 -0.00002 80 2PZ 0.00000 -0.00004 -0.00008 -0.00008 -0.00001 81 3S 0.00002 -0.00078 -0.00164 -0.00121 -0.00008 82 3PX 0.00009 -0.00144 -0.00024 -0.00305 -0.00047 83 3PY 0.00005 -0.00124 -0.00059 0.00013 0.00033 84 3PZ 0.00003 -0.00045 -0.00075 -0.00075 -0.00044 85 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00002 86 4YY 0.00000 0.00002 0.00002 0.00008 0.00000 87 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00008 0.00001 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 91 7 H 1S 0.00000 -0.00020 -0.00011 -0.00061 -0.00003 92 2S 0.00022 -0.00291 -0.00195 -0.00807 -0.00047 93 8 H 1S -0.00206 0.03202 0.05309 0.03093 0.01359 94 2S -0.00148 0.01442 0.03447 0.01921 0.00872 95 9 H 1S 0.00000 -0.00011 -0.00013 -0.00035 -0.00004 96 2S 0.00011 -0.00173 -0.00167 -0.00496 -0.00050 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 98 2S 0.00001 -0.00027 -0.00012 0.00001 -0.00027 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 0.00000 -0.00004 0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00003 0.00044 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 120 2PX 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 121 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 -0.00024 -0.00104 -0.00021 -0.00008 124 3PX 0.00001 -0.00033 -0.00035 -0.00026 0.00002 125 3PY 0.00001 -0.00027 0.00004 0.00002 0.00008 126 3PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00016 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00006 -0.00029 0.00000 0.00000 135 2PX 0.00000 -0.00019 -0.00039 0.00000 0.00001 136 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 137 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00003 138 3S 0.00007 -0.00132 -0.00504 -0.00002 -0.00013 139 3PX 0.00016 -0.00108 0.00059 0.00001 0.00021 140 3PY 0.00000 0.00005 0.00017 -0.00012 0.00001 141 3PZ 0.00000 -0.00008 -0.00036 0.00001 -0.00023 142 4XX 0.00000 0.00003 0.00020 0.00000 0.00000 143 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 144 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 -0.00001 0.00012 -0.00005 0.00009 152 18 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 153 2S 0.00000 -0.00016 -0.00034 0.00006 0.00005 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00013 0.00016 0.00002 0.00028 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00003 0.00000 0.00005 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00002 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.27551 22 3PX 0.00000 0.07837 23 3PY 0.00000 0.00000 0.05822 24 3PZ 0.00000 0.00000 0.00000 0.14293 25 4XX -0.00028 0.00000 0.00000 0.00000 0.00099 26 4YY -0.00160 0.00000 0.00000 0.00000 -0.00013 27 4ZZ -0.00539 0.00000 0.00000 0.00000 0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00107 0.00027 -0.00026 0.00006 -0.00004 32 2S 0.00018 0.00758 0.00108 0.00220 0.00104 33 2PX 0.02070 0.00591 0.01066 0.00631 -0.00047 34 2PY 0.00898 0.00540 0.00085 0.00156 0.00092 35 2PZ 0.00236 0.00421 0.00324 -0.00022 0.00088 36 3S -0.02559 0.00344 -0.00083 0.00154 0.00165 37 3PX 0.01243 -0.00137 0.00771 0.00453 -0.00021 38 3PY 0.00421 0.00198 0.00106 0.00072 0.00058 39 3PZ -0.00180 0.00111 0.00222 -0.00111 0.00069 40 4XX 0.00198 -0.00064 0.00057 0.00125 0.00005 41 4YY -0.00141 -0.00051 -0.00017 -0.00015 -0.00008 42 4ZZ 0.00029 0.00068 -0.00019 -0.00063 0.00000 43 4XY 0.00036 0.00007 -0.00002 0.00012 -0.00005 44 4XZ 0.00046 0.00014 0.00018 0.00021 -0.00001 45 4YZ 0.00009 0.00011 -0.00002 0.00004 0.00001 46 4 C 1S 0.00004 0.00003 0.00000 0.00018 0.00000 47 2S -0.00027 0.00000 -0.00006 -0.00268 0.00000 48 2PX -0.00093 -0.00025 -0.00009 -0.00109 0.00000 49 2PY -0.00001 -0.00003 0.00005 0.00002 0.00000 50 2PZ -0.00015 -0.00019 -0.00023 -0.00144 0.00000 51 3S 0.00182 0.00182 -0.00019 -0.01144 -0.00002 52 3PX -0.00211 -0.00004 -0.00016 -0.00011 -0.00003 53 3PY 0.00013 -0.00005 0.00041 0.00034 0.00000 54 3PZ 0.00208 -0.00002 -0.00029 -0.00117 -0.00007 55 4XX 0.00007 0.00001 0.00001 0.00018 0.00000 56 4YY -0.00007 -0.00002 0.00000 -0.00016 0.00000 57 4ZZ 0.00003 0.00005 -0.00001 0.00009 0.00000 58 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4XZ 0.00012 0.00004 0.00001 0.00024 0.00000 60 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 61 5 C 1S 0.00001 -0.00001 0.00001 0.00005 0.00000 62 2S -0.00031 0.00016 -0.00026 -0.00121 0.00000 63 2PX -0.00002 0.00009 -0.00021 -0.00048 0.00000 64 2PY -0.00023 -0.00032 0.00006 0.00009 0.00000 65 2PZ -0.00110 0.00006 -0.00095 -0.00204 0.00000 66 3S -0.00272 0.00113 -0.00154 -0.00716 -0.00001 67 3PX -0.00011 0.00001 -0.00019 -0.00062 0.00000 68 3PY -0.00155 -0.00146 0.00000 0.00147 -0.00003 69 3PZ -0.00378 0.00017 -0.00244 -0.00417 0.00000 70 4XX 0.00003 0.00000 0.00002 0.00011 0.00000 71 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 72 4ZZ -0.00005 0.00000 -0.00007 -0.00002 0.00000 73 4XY -0.00001 -0.00001 0.00001 0.00001 0.00000 74 4XZ 0.00000 -0.00001 0.00001 0.00005 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 76 6 C 1S -0.00002 -0.00006 0.00003 -0.00002 0.00000 77 2S -0.00153 -0.00045 -0.00223 -0.00016 0.00000 78 2PX 0.00038 0.00031 0.00004 -0.00021 0.00000 79 2PY -0.00556 -0.00073 -0.00461 -0.00017 0.00000 80 2PZ 0.00026 -0.00012 0.00056 -0.00094 0.00000 81 3S -0.00352 -0.00314 -0.00119 0.00053 0.00001 82 3PX 0.00070 -0.00010 -0.00149 -0.00040 0.00007 83 3PY -0.00969 -0.00180 -0.00162 0.00067 0.00003 84 3PZ 0.00009 -0.00083 0.00062 -0.00312 0.00002 85 4XX -0.00009 -0.00014 -0.00010 0.00024 0.00000 86 4YY 0.00042 0.00006 0.00051 0.00001 0.00000 87 4ZZ -0.00008 0.00017 -0.00018 -0.00012 0.00000 88 4XY 0.00007 0.00001 0.00011 0.00003 0.00000 89 4XZ 0.00000 0.00001 0.00001 0.00005 0.00000 90 4YZ 0.00003 0.00003 0.00003 0.00000 0.00000 91 7 H 1S -0.00326 -0.00020 -0.00352 -0.00005 0.00000 92 2S -0.01125 -0.00174 -0.01327 -0.00032 0.00022 93 8 H 1S 0.04354 0.02347 0.01319 0.00596 0.00143 94 2S 0.03186 0.02282 0.00964 0.00558 0.00190 95 9 H 1S -0.00424 -0.00169 0.00025 -0.00050 -0.00001 96 2S -0.01393 -0.00404 -0.00097 -0.00126 -0.00037 97 10 H 1S -0.00030 -0.00006 -0.00003 -0.00078 0.00000 98 2S -0.00199 -0.00055 -0.00005 -0.00034 0.00002 99 11 H 1S 0.00006 0.00002 -0.00001 0.00001 0.00000 100 2S 0.00060 0.00004 -0.00010 0.00138 0.00000 101 12 H 1S 0.00017 0.00002 0.00035 0.00000 0.00000 102 2S 0.00210 0.00014 0.00336 0.00004 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 -0.00001 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 -0.00003 0.00001 0.00000 0.00000 109 3PX -0.00001 -0.00001 0.00002 0.00001 0.00000 110 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 3PZ -0.00002 -0.00005 0.00000 -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 C 1S 0.00001 0.00003 0.00001 0.00000 0.00000 119 2S -0.00013 -0.00074 -0.00020 -0.00010 0.00000 120 2PX -0.00110 -0.00189 -0.00073 -0.00012 0.00000 121 2PY -0.00008 0.00003 0.00001 0.00004 0.00000 122 2PZ -0.00003 -0.00007 -0.00001 0.00019 0.00000 123 3S -0.00230 -0.00420 -0.00226 -0.00046 0.00000 124 3PX -0.00084 -0.00038 -0.00098 -0.00002 0.00003 125 3PY -0.00059 0.00157 -0.00009 0.00024 -0.00005 126 3PZ -0.00015 -0.00016 -0.00012 0.00074 0.00000 127 4XX 0.00000 0.00015 0.00000 0.00001 0.00000 128 4YY 0.00001 -0.00009 0.00002 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 130 4XY -0.00001 0.00001 0.00001 0.00000 0.00000 131 4XZ -0.00001 -0.00001 0.00000 0.00002 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00008 0.00031 0.00001 0.00000 0.00000 134 2S -0.00153 -0.00487 -0.00008 -0.00008 0.00002 135 2PX -0.00109 -0.00251 -0.00022 -0.00006 0.00014 136 2PY 0.00003 0.00007 -0.00019 0.00000 0.00000 137 2PZ -0.00009 -0.00020 0.00000 -0.00023 0.00001 138 3S -0.00176 -0.01509 -0.00035 -0.00070 0.00025 139 3PX 0.00010 0.00100 -0.00008 0.00023 0.00048 140 3PY 0.00019 0.00029 0.00000 0.00002 -0.00001 141 3PZ -0.00008 -0.00045 -0.00001 0.00044 0.00003 142 4XX -0.00003 0.00047 0.00002 0.00004 0.00000 143 4YY -0.00002 -0.00010 0.00000 -0.00001 0.00000 144 4ZZ 0.00007 -0.00003 0.00000 -0.00001 0.00000 145 4XY 0.00001 0.00001 -0.00005 0.00000 0.00000 146 4XZ -0.00001 -0.00003 0.00000 0.00002 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S -0.00004 -0.00006 0.00000 -0.00001 0.00000 150 17 H 1S 0.00003 0.00003 -0.00002 -0.00001 0.00000 151 2S 0.00016 0.00085 -0.00030 0.00070 0.00001 152 18 H 1S 0.00009 -0.00024 -0.00002 -0.00035 0.00000 153 2S 0.00185 0.00161 0.00014 -0.00018 -0.00007 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00000 0.00000 0.00000 156 20 H 1S 0.00005 0.00008 0.00003 0.00007 0.00000 157 2S 0.00103 0.00083 0.00035 0.00211 0.00000 158 21 H 1S 0.00001 -0.00001 0.00001 0.00003 0.00000 159 2S 0.00012 -0.00032 0.00025 0.00075 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00003 0.00010 0.00002 -0.00002 0.00000 166 3PX 0.00011 0.00029 0.00007 -0.00004 0.00000 167 3PY 0.00006 0.00015 0.00001 0.00001 0.00000 168 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00003 0.00008 0.00001 0.00000 0.00000 178 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 180 3S 0.00009 0.00053 0.00006 -0.00004 0.00000 181 3PX 0.00050 0.00131 0.00016 0.00000 0.00000 182 3PY -0.00007 -0.00011 -0.00001 -0.00001 0.00000 183 3PZ -0.00009 -0.00013 -0.00001 0.00011 0.00000 184 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00088 27 4ZZ 0.00000 0.00081 28 4XY 0.00000 0.00000 0.00146 29 4XZ 0.00000 0.00000 0.00000 0.00054 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 31 3 C 1S 0.00000 0.00000 -0.00005 -0.00003 -0.00001 32 2S -0.00025 -0.00002 0.00073 0.00058 0.00021 33 2PX -0.00043 -0.00003 0.00092 0.00070 0.00056 34 2PY -0.00010 0.00001 0.00001 0.00047 0.00000 35 2PZ -0.00012 -0.00009 0.00058 0.00000 0.00000 36 3S -0.00058 -0.00022 0.00052 0.00021 0.00010 37 3PX -0.00057 0.00029 0.00011 0.00006 0.00014 38 3PY -0.00044 -0.00014 0.00004 0.00007 0.00004 39 3PZ -0.00018 -0.00034 0.00015 0.00013 0.00005 40 4XX -0.00004 -0.00004 -0.00001 0.00002 -0.00007 41 4YY 0.00002 0.00000 0.00000 -0.00004 0.00000 42 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 44 4XZ -0.00001 0.00000 0.00000 0.00001 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 0.00000 0.00001 0.00000 48 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00006 0.00000 0.00007 0.00000 51 3S -0.00007 0.00019 0.00000 0.00006 0.00001 52 3PX -0.00002 0.00012 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00003 0.00000 0.00002 54 3PZ -0.00009 0.00043 -0.00001 0.00020 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00002 0.00002 0.00000 -0.00001 -0.00003 67 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 68 3PY 0.00003 -0.00001 0.00000 -0.00002 0.00002 69 3PZ -0.00002 0.00002 -0.00002 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00002 0.00000 0.00001 78 2PX 0.00003 0.00000 0.00005 0.00000 0.00002 79 2PY 0.00003 0.00000 0.00006 0.00000 0.00002 80 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 81 3S 0.00006 0.00000 0.00017 0.00000 0.00005 82 3PX 0.00005 0.00000 0.00006 0.00000 0.00007 83 3PY 0.00008 0.00000 0.00015 0.00001 0.00004 84 3PZ 0.00001 0.00001 0.00006 -0.00001 -0.00002 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00002 0.00000 0.00007 0.00000 0.00002 92 2S -0.00018 0.00013 0.00031 0.00000 0.00008 93 8 H 1S -0.00054 -0.00053 0.00309 0.00102 0.00080 94 2S -0.00079 -0.00009 0.00068 0.00016 0.00017 95 9 H 1S 0.00006 0.00000 0.00004 -0.00001 0.00001 96 2S 0.00069 -0.00007 0.00013 -0.00005 0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 -0.00002 0.00000 -0.00001 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00002 -0.00001 -0.00005 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 125 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX -0.00001 -0.00001 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S -0.00006 0.00002 0.00000 0.00000 0.00000 139 3PX -0.00011 -0.00010 0.00000 0.00001 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S -0.00001 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00005 -0.00001 -0.00002 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05302 32 2S -0.01117 0.30960 33 2PX 0.00000 0.00000 0.38960 34 2PY 0.00000 0.00000 0.00000 0.41077 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38511 36 3S -0.04060 0.24168 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09083 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09050 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09718 40 4XX -0.00109 -0.00495 0.00000 0.00000 0.00000 41 4YY -0.00138 0.00067 0.00000 0.00000 0.00000 42 4ZZ -0.00108 -0.00492 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00012 0.00000 -0.00013 -0.00091 47 2S -0.00013 0.00326 0.00011 0.00256 0.01933 48 2PX 0.00000 0.00007 0.00050 0.00004 0.00034 49 2PY -0.00010 0.00236 0.00006 -0.00070 0.00991 50 2PZ -0.00094 0.02108 0.00036 0.00986 0.05980 51 3S 0.00063 0.00252 0.00023 0.00562 0.02730 52 3PX 0.00000 0.00004 0.00120 0.00002 0.00026 53 3PY -0.00022 0.00198 0.00009 0.00006 0.00641 54 3PZ -0.00064 0.01612 0.00000 0.00566 0.02755 55 4XX 0.00000 -0.00023 0.00000 -0.00003 -0.00056 56 4YY 0.00000 -0.00017 0.00000 -0.00001 -0.00042 57 4ZZ -0.00007 0.00193 0.00004 0.00092 0.00137 58 4XY 0.00000 0.00000 0.00005 0.00000 0.00001 59 4XZ 0.00000 0.00002 0.00100 0.00001 0.00003 60 4YZ -0.00003 0.00061 0.00001 0.00016 0.00121 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 0.00000 -0.00009 -0.00005 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00012 0.00000 -0.00029 -0.00022 65 2PZ 0.00000 -0.00006 0.00000 -0.00006 -0.00007 66 3S -0.00001 -0.00067 -0.00002 -0.00320 -0.00056 67 3PX 0.00000 0.00000 -0.00022 -0.00001 0.00000 68 3PY 0.00007 -0.00183 -0.00001 -0.00407 -0.00221 69 3PZ 0.00000 -0.00081 0.00000 -0.00057 -0.00049 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00003 0.00004 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00005 0.00000 -0.00013 0.00000 78 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 79 2PY 0.00000 -0.00013 0.00000 -0.00027 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S 0.00012 -0.00075 0.00000 -0.00063 0.00000 82 3PX 0.00000 0.00000 -0.00078 0.00000 0.00000 83 3PY 0.00017 -0.00016 0.00000 0.00301 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00025 0.00017 0.00008 93 8 H 1S 0.00000 -0.00009 -0.00038 0.00000 -0.00010 94 2S 0.00015 -0.00190 -0.00682 0.00001 -0.00199 95 9 H 1S -0.00180 0.02859 0.00005 0.09911 0.00004 96 2S -0.00126 0.01167 0.00006 0.06379 0.00006 97 10 H 1S 0.00000 -0.00014 -0.00007 0.00000 -0.00040 98 2S 0.00014 -0.00251 -0.00117 -0.00002 -0.00595 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00009 0.00001 0.00014 0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00003 0.00000 0.00008 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 0.00000 0.00003 0.00015 0.00002 0.00000 109 3PX 0.00000 0.00002 0.00006 0.00000 -0.00001 110 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 111 3PZ 0.00000 0.00001 0.00005 0.00001 0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 120 2PX 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 121 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 122 2PZ 0.00000 -0.00002 -0.00004 -0.00002 0.00000 123 3S -0.00002 -0.00116 -0.00075 -0.00358 0.00056 124 3PX 0.00000 -0.00030 -0.00002 -0.00022 -0.00024 125 3PY 0.00006 -0.00205 -0.00145 -0.00400 -0.00028 126 3PZ -0.00001 -0.00028 -0.00020 -0.00019 -0.00022 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 133 15 C 1S 0.00000 -0.00014 -0.00074 -0.00013 -0.00026 134 2S -0.00015 0.00360 0.01635 0.00259 0.00619 135 2PX -0.00062 0.01281 0.02419 0.00723 0.01615 136 2PY -0.00012 0.00261 0.00847 -0.00075 0.00306 137 2PZ -0.00033 0.00689 0.01974 0.00302 0.00167 138 3S 0.00087 0.00421 0.02068 0.00534 0.00281 139 3PX 0.00004 0.00380 0.00413 0.00360 0.01038 140 3PY -0.00021 0.00122 0.00515 0.00112 0.00267 141 3PZ -0.00008 0.00596 0.01143 0.00177 -0.00111 142 4XX -0.00004 0.00097 -0.00050 0.00050 0.00128 143 4YY 0.00000 -0.00020 -0.00036 -0.00001 -0.00014 144 4ZZ 0.00000 -0.00012 -0.00010 0.00005 -0.00030 145 4XY -0.00002 0.00041 0.00056 0.00013 0.00038 146 4XZ -0.00005 0.00104 0.00161 0.00044 0.00002 147 4YZ -0.00001 0.00016 0.00028 0.00006 0.00002 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00008 0.00010 0.00014 0.00014 152 18 H 1S 0.00000 -0.00015 -0.00022 0.00000 -0.00042 153 2S 0.00021 -0.00279 -0.00303 -0.00001 -0.00676 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 H 1S 0.00000 -0.00013 -0.00011 0.00000 -0.00036 157 2S 0.00016 -0.00282 -0.00274 -0.00003 -0.00481 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00008 0.00006 0.00012 0.00012 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 167 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 177 2PX 0.00000 -0.00003 -0.00020 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 180 3S 0.00001 -0.00047 -0.00202 0.00000 0.00006 181 3PX 0.00005 -0.00163 -0.00558 -0.00006 -0.00004 182 3PY 0.00000 -0.00003 -0.00005 -0.00006 -0.00001 183 3PZ 0.00001 -0.00012 -0.00043 -0.00001 0.00031 184 4XX 0.00000 0.00001 0.00009 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.37845 37 3PX 0.00000 0.07330 38 3PY 0.00000 0.00000 0.08221 39 3PZ 0.00000 0.00000 0.00000 0.08421 40 4XX -0.00405 0.00000 0.00000 0.00000 0.00139 41 4YY 0.00227 0.00000 0.00000 0.00000 -0.00022 42 4ZZ -0.00482 0.00000 0.00000 0.00000 -0.00001 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00007 -0.00001 -0.00035 -0.00113 0.00000 47 2S 0.00228 0.00005 0.00281 0.01502 -0.00024 48 2PX -0.00007 0.00285 -0.00002 0.00034 0.00000 49 2PY 0.00181 0.00004 -0.00164 0.00727 -0.00002 50 2PZ 0.02077 0.00013 0.00296 0.02281 -0.00062 51 3S -0.01106 0.00011 0.00337 0.02166 -0.00091 52 3PX -0.00018 0.00375 -0.00002 0.00031 -0.00001 53 3PY 0.00260 0.00007 -0.00248 0.00545 -0.00019 54 3PZ -0.00024 -0.00008 -0.00064 0.00967 -0.00112 55 4XX -0.00091 -0.00001 0.00001 -0.00106 0.00001 56 4YY -0.00036 0.00000 -0.00029 -0.00064 0.00000 57 4ZZ 0.00262 0.00002 0.00048 0.00096 -0.00001 58 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 59 4XZ 0.00001 0.00049 0.00000 0.00001 0.00000 60 4YZ 0.00026 0.00000 0.00033 0.00022 -0.00001 61 5 C 1S 0.00002 0.00000 0.00007 0.00004 0.00000 62 2S -0.00027 0.00000 -0.00095 -0.00072 0.00000 63 2PX 0.00001 -0.00044 0.00000 -0.00002 0.00000 64 2PY -0.00105 -0.00002 -0.00103 -0.00264 0.00000 65 2PZ 0.00042 0.00000 0.00224 -0.00064 0.00000 66 3S -0.00149 -0.00002 -0.00686 -0.00185 -0.00008 67 3PX 0.00004 -0.00155 0.00001 -0.00004 0.00000 68 3PY -0.00296 -0.00004 -0.00366 -0.00542 -0.00007 69 3PZ 0.00125 0.00001 0.00289 -0.00067 -0.00005 70 4XX 0.00000 0.00000 -0.00007 0.00007 0.00000 71 4YY 0.00001 0.00000 0.00003 -0.00002 0.00000 72 4ZZ 0.00001 0.00000 0.00011 -0.00003 0.00000 73 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00005 0.00000 0.00004 0.00012 0.00000 76 6 C 1S 0.00012 0.00000 0.00017 0.00000 0.00000 77 2S -0.00075 0.00000 -0.00016 0.00000 0.00000 78 2PX 0.00000 -0.00078 0.00000 0.00000 0.00000 79 2PY -0.00063 0.00000 0.00301 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 81 3S -0.00207 0.00000 0.00292 0.00000 -0.00003 82 3PX 0.00000 -0.00264 0.00000 0.00000 0.00000 83 3PY 0.00292 0.00000 0.01072 0.00000 -0.00008 84 3PZ 0.00000 0.00000 0.00000 -0.00153 0.00000 85 4XX -0.00003 0.00000 -0.00008 0.00000 0.00000 86 4YY 0.00001 0.00000 -0.00007 0.00000 0.00000 87 4ZZ -0.00001 0.00000 -0.00005 0.00000 0.00000 88 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 91 7 H 1S 0.00008 0.00015 0.00004 0.00005 0.00000 92 2S 0.00125 0.00184 0.00093 0.00060 0.00001 93 8 H 1S -0.00267 -0.00306 -0.00001 -0.00071 0.00003 94 2S -0.00980 -0.01162 -0.00001 -0.00320 0.00022 95 9 H 1S 0.04018 0.00006 0.05107 0.00004 -0.00104 96 2S 0.02261 0.00006 0.04847 0.00004 -0.00253 97 10 H 1S -0.00181 0.00006 0.00006 -0.00257 0.00000 98 2S -0.00646 -0.00099 0.00010 -0.00928 0.00016 99 11 H 1S 0.00001 -0.00003 -0.00008 0.00013 0.00000 100 2S 0.00036 -0.00009 -0.00001 0.00093 0.00000 101 12 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 102 2S 0.00020 0.00000 -0.00026 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00003 0.00003 -0.00002 -0.00001 0.00000 105 2PX 0.00014 0.00000 0.00001 -0.00005 0.00000 106 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 107 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 108 3S 0.00023 0.00050 -0.00004 -0.00006 0.00000 109 3PX -0.00007 -0.00005 -0.00031 -0.00012 -0.00001 110 3PY -0.00047 0.00022 0.00000 0.00002 -0.00001 111 3PZ 0.00020 0.00018 0.00007 0.00035 0.00000 112 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 113 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 114 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 115 4XY -0.00001 -0.00002 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 C 1S 0.00001 0.00003 0.00003 0.00002 0.00000 119 2S -0.00068 -0.00073 -0.00102 -0.00035 0.00000 120 2PX 0.00020 -0.00013 0.00095 -0.00020 0.00000 121 2PY -0.00193 -0.00168 -0.00096 -0.00144 -0.00001 122 2PZ -0.00034 -0.00070 0.00041 0.00001 0.00000 123 3S -0.00200 -0.00097 -0.00490 0.00077 0.00004 124 3PX -0.00126 0.00002 -0.00048 -0.00077 -0.00002 125 3PY -0.00616 -0.00214 -0.00342 -0.00195 -0.00024 126 3PZ -0.00078 -0.00106 0.00039 -0.00087 0.00004 127 4XX -0.00003 0.00002 0.00004 0.00003 0.00000 128 4YY 0.00001 -0.00007 0.00002 -0.00004 0.00000 129 4ZZ 0.00003 0.00005 -0.00004 0.00002 0.00000 130 4XY 0.00005 0.00003 0.00009 0.00003 0.00000 131 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 132 4YZ 0.00006 0.00007 0.00005 -0.00002 0.00000 133 15 C 1S 0.00029 -0.00042 -0.00011 -0.00048 -0.00003 134 2S 0.00341 0.01006 0.00253 0.00591 0.00088 135 2PX 0.01644 0.00619 0.00450 0.00983 -0.00013 136 2PY 0.00295 0.00561 -0.00121 0.00324 0.00044 137 2PZ 0.01302 0.01121 0.00284 -0.00312 0.00081 138 3S -0.01247 0.00918 0.00187 0.00082 0.00149 139 3PX -0.00509 -0.00099 0.00088 0.00592 0.00040 140 3PY 0.00221 0.00480 -0.00090 0.00305 0.00032 141 3PZ 0.00690 0.00749 0.00096 -0.00239 0.00057 142 4XX 0.00407 -0.00025 0.00099 0.00150 0.00004 143 4YY -0.00077 -0.00034 -0.00031 -0.00043 -0.00004 144 4ZZ -0.00212 -0.00017 -0.00054 -0.00073 -0.00002 145 4XY 0.00022 0.00004 0.00023 0.00014 -0.00003 146 4XZ 0.00091 0.00018 0.00020 -0.00006 -0.00008 147 4YZ 0.00011 0.00012 0.00007 0.00000 0.00000 148 16 H 1S 0.00006 0.00000 0.00005 -0.00002 0.00000 149 2S 0.00181 0.00033 0.00087 -0.00049 0.00000 150 17 H 1S 0.00007 0.00011 -0.00004 0.00008 0.00000 151 2S 0.00085 0.00083 0.00003 0.00088 0.00001 152 18 H 1S -0.00494 -0.00206 -0.00019 -0.00281 0.00000 153 2S -0.02150 -0.00592 -0.00056 -0.01279 -0.00012 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00021 -0.00012 -0.00009 0.00000 0.00000 156 20 H 1S -0.00123 0.00007 0.00007 -0.00310 0.00001 157 2S -0.00922 -0.00259 -0.00002 -0.00718 0.00028 158 21 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 159 2S 0.00020 0.00001 -0.00016 0.00105 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 162 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 163 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 164 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 165 3S -0.00045 -0.00013 -0.00030 -0.00006 0.00000 166 3PX -0.00016 0.00021 -0.00051 0.00001 0.00000 167 3PY -0.00023 0.00057 -0.00007 0.00003 0.00000 168 3PZ -0.00002 -0.00001 -0.00006 0.00008 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 172 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 176 2S 0.00037 0.00047 0.00010 -0.00006 0.00000 177 2PX -0.00311 -0.00311 -0.00023 -0.00019 0.00002 178 2PY -0.00008 0.00014 -0.00009 -0.00001 0.00000 179 2PZ -0.00049 -0.00014 -0.00004 0.00064 0.00000 180 3S 0.00024 -0.00001 0.00035 -0.00020 0.00004 181 3PX -0.01734 -0.01126 -0.00090 -0.00063 0.00061 182 3PY -0.00038 0.00047 -0.00036 -0.00006 -0.00001 183 3PZ -0.00263 -0.00075 -0.00016 0.00381 0.00002 184 4XX -0.00008 0.00039 0.00000 0.00001 0.00001 185 4YY 0.00012 -0.00014 0.00000 0.00002 0.00000 186 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 187 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 188 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00024 0.00144 43 4XY 0.00000 0.00000 0.00068 44 4XZ 0.00000 0.00000 0.00000 0.00116 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 46 4 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00003 47 2S -0.00022 0.00203 0.00000 0.00002 0.00057 48 2PX 0.00000 0.00004 0.00004 0.00103 0.00001 49 2PY -0.00001 0.00101 0.00000 0.00001 0.00017 50 2PZ -0.00029 0.00094 0.00001 0.00003 0.00131 51 3S -0.00125 0.00358 0.00000 0.00002 0.00036 52 3PX 0.00000 0.00002 0.00004 0.00068 0.00000 53 3PY -0.00023 0.00076 0.00000 0.00000 0.00022 54 3PZ -0.00073 0.00106 0.00000 0.00001 0.00026 55 4XX 0.00000 0.00001 0.00000 0.00000 -0.00002 56 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 57 4ZZ -0.00006 0.00001 0.00000 0.00000 -0.00001 58 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 59 4XZ 0.00000 -0.00001 0.00002 -0.00013 0.00000 60 4YZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00000 0.00000 0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00005 -0.00001 0.00000 0.00000 0.00006 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 3S 0.00026 -0.00003 0.00000 0.00000 0.00007 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00052 -0.00031 0.00000 0.00000 0.00019 69 3PZ 0.00001 0.00003 0.00000 0.00000 0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 83 3PY -0.00007 -0.00005 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 94 2S -0.00021 0.00020 0.00000 -0.00005 0.00000 95 9 H 1S 0.00772 -0.00109 0.00001 0.00000 0.00001 96 2S 0.00694 -0.00278 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 98 2S -0.00015 0.00020 0.00000 0.00022 -0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00001 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00029 -0.00015 0.00004 0.00000 0.00003 124 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 125 3PY 0.00047 -0.00007 0.00011 -0.00002 0.00005 126 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 134 2S -0.00021 -0.00001 0.00044 0.00112 0.00018 135 2PX -0.00042 -0.00012 0.00050 0.00113 0.00036 136 2PY -0.00001 0.00014 0.00011 0.00050 0.00005 137 2PZ -0.00005 -0.00024 0.00050 0.00007 0.00005 138 3S -0.00105 0.00022 0.00026 0.00070 0.00007 139 3PX -0.00080 0.00014 0.00004 0.00011 0.00011 140 3PY -0.00017 -0.00001 0.00013 0.00016 0.00004 141 3PZ -0.00021 -0.00039 0.00013 -0.00004 0.00000 142 4XX -0.00002 -0.00006 -0.00003 -0.00008 0.00002 143 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 144 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 145 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 146 4XZ -0.00001 0.00000 0.00005 0.00004 0.00000 147 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S -0.00002 0.00001 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 153 2S -0.00018 0.00070 -0.00001 0.00002 -0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00004 0.00000 0.00006 0.00000 157 2S -0.00011 0.00000 0.00000 0.00027 -0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 181 3PX -0.00004 -0.00003 -0.00002 -0.00003 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05154 47 2S -0.01178 0.30601 48 2PX 0.00000 0.00000 0.41274 49 2PY 0.00000 0.00000 0.00000 0.38133 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38502 51 3S -0.03454 0.23235 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10595 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09981 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10523 55 4XX -0.00143 0.00059 0.00000 0.00000 0.00000 56 4YY -0.00122 -0.00370 0.00000 0.00000 0.00000 57 4ZZ -0.00126 -0.00293 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00014 0.00000 -0.00107 0.00000 62 2S -0.00014 0.00366 0.00000 0.02287 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.00107 0.02287 0.00000 0.07807 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00092 66 3S 0.00015 0.00353 0.00000 0.02851 0.00000 67 3PX 0.00000 0.00000 -0.00044 0.00000 0.00000 68 3PY -0.00142 0.01970 0.00000 0.03463 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00067 70 4XX 0.00000 -0.00025 0.00000 -0.00059 0.00000 71 4YY -0.00011 0.00255 0.00000 0.00259 0.00000 72 4ZZ 0.00000 -0.00022 0.00000 -0.00066 0.00000 73 4XY 0.00000 0.00000 0.00116 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 0.00000 -0.00012 -0.00006 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.00009 0.00000 -0.00029 -0.00006 80 2PZ 0.00000 -0.00005 0.00000 -0.00022 -0.00007 81 3S 0.00002 -0.00027 0.00001 -0.00105 0.00042 82 3PX 0.00000 0.00000 -0.00044 -0.00002 0.00000 83 3PY 0.00007 -0.00095 0.00000 -0.00103 0.00224 84 3PZ 0.00004 -0.00072 -0.00002 -0.00264 -0.00064 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00001 0.00000 0.00005 0.00000 87 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00000 0.00006 0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00007 0.00008 0.00002 0.00029 95 9 H 1S 0.00000 -0.00011 0.00000 -0.00026 -0.00021 96 2S 0.00011 -0.00184 -0.00003 -0.00404 -0.00343 97 10 H 1S -0.00173 0.02848 0.06036 0.01178 0.02603 98 2S -0.00073 0.01184 0.03894 0.00708 0.01701 99 11 H 1S 0.00000 -0.00011 -0.00010 -0.00033 -0.00004 100 2S 0.00011 -0.00187 -0.00153 -0.00473 -0.00040 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00007 0.00000 0.00031 0.00005 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 0.00000 -0.00002 -0.00012 -0.00001 0.00003 109 3PX 0.00000 0.00004 0.00017 0.00002 0.00002 110 3PY 0.00000 0.00001 0.00003 0.00000 0.00001 111 3PZ 0.00000 -0.00003 -0.00020 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 120 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 121 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 122 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 123 3S 0.00001 -0.00042 0.00011 -0.00009 -0.00122 124 3PX 0.00000 -0.00001 0.00002 -0.00022 -0.00004 125 3PY 0.00000 -0.00008 -0.00018 0.00003 -0.00052 126 3PZ 0.00001 -0.00040 0.00011 0.00003 -0.00075 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00003 -0.00004 0.00000 -0.00013 135 2PX 0.00000 -0.00004 -0.00002 0.00000 -0.00019 136 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 137 2PZ 0.00000 -0.00012 -0.00008 0.00000 -0.00035 138 3S 0.00004 -0.00036 -0.00095 0.00000 -0.00017 139 3PX 0.00004 -0.00067 -0.00014 0.00000 -0.00257 140 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 141 3PZ 0.00013 -0.00092 -0.00089 0.00000 -0.00009 142 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00008 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00001 0.00000 0.00000 0.00004 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00017 -0.00001 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00008 0.00002 0.00001 0.00037 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00172 0.02780 0.06912 0.01235 0.01680 157 2S -0.00049 0.00882 0.04309 0.00724 0.01081 158 21 H 1S 0.00000 -0.00012 -0.00010 -0.00032 -0.00001 159 2S 0.00013 -0.00218 -0.00156 -0.00464 -0.00007 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00001 166 3PX 0.00000 0.00001 0.00000 -0.00001 0.00002 167 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 168 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00003 -0.00009 0.00000 -0.00013 181 3PX 0.00000 -0.00013 -0.00012 -0.00001 -0.00020 182 3PY 0.00000 -0.00001 0.00000 -0.00001 -0.00002 183 3PZ 0.00000 -0.00007 -0.00017 -0.00001 0.00004 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.30554 52 3PX 0.00000 0.08490 53 3PY 0.00000 0.00000 0.08706 54 3PZ 0.00000 0.00000 0.00000 0.09967 55 4XX 0.00046 0.00000 0.00000 0.00000 0.00112 56 4YY -0.00280 0.00000 0.00000 0.00000 -0.00013 57 4ZZ -0.00138 0.00000 0.00000 0.00000 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00015 0.00000 -0.00142 0.00000 0.00000 62 2S 0.00353 0.00000 0.01970 0.00000 -0.00025 63 2PX 0.00000 -0.00044 0.00000 0.00000 0.00000 64 2PY 0.02851 0.00000 0.03463 0.00000 -0.00059 65 2PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 66 3S -0.00164 0.00000 0.02031 0.00000 -0.00114 67 3PX 0.00000 -0.00116 0.00000 0.00000 0.00000 68 3PY 0.02031 0.00000 0.01510 0.00000 -0.00116 69 3PZ 0.00000 0.00000 0.00000 -0.00406 0.00000 70 4XX -0.00114 0.00000 -0.00116 0.00000 0.00001 71 4YY 0.00372 0.00000 0.00191 0.00000 -0.00001 72 4ZZ -0.00103 0.00000 -0.00168 0.00000 0.00000 73 4XY 0.00000 0.00074 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00074 0.00000 76 6 C 1S -0.00001 0.00000 0.00007 0.00000 0.00000 77 2S -0.00067 0.00000 -0.00183 -0.00081 0.00000 78 2PX -0.00002 -0.00022 -0.00001 0.00000 0.00000 79 2PY -0.00320 -0.00001 -0.00407 -0.00057 0.00000 80 2PZ -0.00056 0.00000 -0.00221 -0.00049 0.00000 81 3S -0.00149 0.00004 -0.00296 0.00125 0.00000 82 3PX -0.00002 -0.00155 -0.00004 0.00001 0.00000 83 3PY -0.00686 0.00001 -0.00366 0.00289 -0.00007 84 3PZ -0.00185 -0.00004 -0.00542 -0.00067 0.00007 85 4XX -0.00008 0.00000 -0.00007 -0.00005 0.00000 86 4YY 0.00026 0.00000 0.00052 0.00001 0.00000 87 4ZZ -0.00003 0.00000 -0.00031 0.00003 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00007 0.00000 0.00019 0.00002 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 -0.00004 0.00002 -0.00012 0.00000 93 8 H 1S 0.00005 -0.00005 0.00001 0.00017 0.00000 94 2S 0.00077 0.00000 0.00016 0.00195 -0.00001 95 9 H 1S -0.00331 -0.00001 -0.00080 -0.00233 0.00000 96 2S -0.01200 -0.00002 -0.00500 -0.00776 -0.00005 97 10 H 1S 0.03145 0.03750 0.00802 0.01756 0.00213 98 2S 0.00443 0.03796 0.00728 0.01775 0.00219 99 11 H 1S -0.00150 -0.00063 -0.00247 -0.00056 0.00000 100 2S -0.00509 -0.00264 -0.00784 -0.00109 0.00007 101 12 H 1S 0.00008 0.00000 0.00025 0.00001 0.00000 102 2S 0.00119 0.00000 0.00300 0.00021 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 -0.00007 0.00001 0.00004 0.00000 105 2PX 0.00003 -0.00007 -0.00001 0.00007 0.00000 106 2PY 0.00003 0.00000 0.00000 0.00002 0.00000 107 2PZ -0.00008 -0.00011 0.00002 0.00000 0.00000 108 3S 0.00011 -0.00059 -0.00003 0.00023 0.00000 109 3PX 0.00057 0.00049 0.00008 0.00033 0.00000 110 3PY 0.00015 0.00001 -0.00003 0.00018 0.00000 111 3PZ -0.00021 -0.00060 0.00010 -0.00007 0.00000 112 4XX 0.00002 0.00002 0.00000 0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00001 0.00000 0.00000 0.00002 0.00000 119 2S -0.00038 -0.00005 -0.00004 -0.00028 0.00000 120 2PX -0.00029 0.00000 -0.00012 -0.00023 0.00000 121 2PY -0.00028 0.00000 0.00005 -0.00039 0.00000 122 2PZ -0.00036 -0.00009 -0.00031 -0.00012 0.00000 123 3S -0.00483 0.00014 -0.00036 -0.00483 0.00003 124 3PX -0.00048 -0.00007 -0.00069 -0.00011 0.00001 125 3PY -0.00144 -0.00039 -0.00008 -0.00140 0.00001 126 3PZ -0.00193 0.00011 -0.00021 -0.00141 0.00003 127 4XX 0.00001 0.00000 -0.00002 0.00004 0.00000 128 4YY 0.00000 0.00000 0.00003 -0.00004 0.00000 129 4ZZ 0.00002 0.00001 -0.00002 0.00001 0.00000 130 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 131 4XZ -0.00002 0.00000 -0.00001 -0.00002 0.00000 132 4YZ -0.00001 0.00000 0.00001 -0.00003 0.00000 133 15 C 1S 0.00002 0.00005 0.00000 0.00009 0.00000 134 2S -0.00047 -0.00040 0.00000 -0.00174 0.00000 135 2PX -0.00065 -0.00004 0.00000 -0.00177 0.00000 136 2PY 0.00000 0.00000 0.00018 0.00000 0.00000 137 2PZ -0.00211 0.00028 0.00000 -0.00448 0.00000 138 3S 0.00093 -0.00216 0.00000 0.00047 0.00002 139 3PX -0.00126 0.00039 0.00000 -0.00288 0.00004 140 3PY 0.00000 0.00000 0.00076 0.00000 0.00000 141 3PZ -0.00280 -0.00044 0.00000 -0.00161 -0.00003 142 4XX -0.00005 0.00002 0.00000 -0.00048 0.00000 143 4YY -0.00010 -0.00002 0.00000 -0.00011 0.00000 144 4ZZ 0.00032 0.00001 0.00000 0.00100 0.00000 145 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 146 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 147 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 148 16 H 1S -0.00015 -0.00015 0.00001 0.00000 0.00000 149 2S -0.00135 0.00045 -0.00008 -0.00003 0.00001 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00013 0.00002 0.00000 -0.00004 0.00000 152 18 H 1S 0.00007 -0.00002 0.00001 0.00030 0.00000 153 2S 0.00128 -0.00003 0.00007 0.00399 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00004 0.00006 0.00001 0.00003 0.00000 156 20 H 1S 0.03413 0.04414 0.00779 0.01169 0.00318 157 2S 0.00505 0.04178 0.00616 0.01005 0.00316 158 21 H 1S -0.00213 -0.00074 -0.00261 -0.00025 0.00000 159 2S -0.00751 -0.00279 -0.00824 -0.00008 0.00006 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 0.00001 0.00001 0.00001 0.00000 162 2PX 0.00003 0.00000 -0.00002 0.00001 0.00000 163 2PY 0.00000 -0.00003 -0.00001 0.00003 0.00000 164 2PZ 0.00000 0.00002 -0.00002 -0.00002 0.00000 165 3S 0.00016 0.00005 -0.00003 0.00027 0.00000 166 3PX 0.00043 -0.00001 -0.00031 0.00014 0.00000 167 3PY 0.00007 -0.00028 -0.00005 0.00031 0.00000 168 3PZ 0.00010 0.00022 -0.00014 -0.00010 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00001 0.00001 0.00000 0.00000 0.00000 176 2S -0.00014 -0.00011 -0.00001 -0.00007 0.00000 177 2PX 0.00001 -0.00006 -0.00006 0.00035 0.00000 178 2PY 0.00004 0.00005 -0.00002 -0.00003 0.00000 179 2PZ 0.00002 -0.00021 -0.00008 0.00048 0.00000 180 3S -0.00141 -0.00082 -0.00003 -0.00123 0.00001 181 3PX 0.00026 -0.00024 -0.00027 0.00191 0.00002 182 3PY 0.00023 0.00019 -0.00018 -0.00021 0.00000 183 3PZ 0.00018 -0.00104 -0.00039 0.00209 0.00001 184 4XX -0.00001 -0.00001 -0.00001 0.00002 0.00000 185 4YY 0.00002 0.00001 0.00000 -0.00001 0.00000 186 4ZZ 0.00001 0.00001 0.00000 0.00004 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00002 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 56 57 58 59 60 56 4YY 0.00123 57 4ZZ -0.00010 0.00093 58 4XY 0.00000 0.00000 0.00093 59 4XZ 0.00000 0.00000 0.00000 0.00129 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 61 5 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 62 2S 0.00255 -0.00022 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00116 0.00000 0.00000 64 2PY 0.00259 -0.00066 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00104 66 3S 0.00372 -0.00103 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00074 0.00000 0.00000 68 3PY 0.00191 -0.00168 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00074 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY -0.00001 -0.00002 0.00000 0.00000 0.00000 72 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00016 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00001 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 0.00000 0.00000 0.00000 0.00003 80 2PZ 0.00001 0.00000 0.00000 0.00000 0.00004 81 3S 0.00001 0.00001 0.00000 0.00000 0.00005 82 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 83 3PY 0.00003 0.00011 0.00000 0.00000 0.00004 84 3PZ -0.00002 -0.00003 0.00000 0.00000 0.00012 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 95 9 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00005 96 2S 0.00064 -0.00038 0.00000 0.00000 0.00015 97 10 H 1S -0.00083 -0.00027 0.00136 0.00277 0.00066 98 2S -0.00133 -0.00015 0.00031 0.00062 0.00013 99 11 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 100 2S -0.00009 0.00012 0.00023 -0.00002 0.00008 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 -0.00004 -0.00001 -0.00001 0.00001 124 3PX -0.00001 0.00001 0.00000 0.00000 -0.00001 125 3PY 0.00003 -0.00005 0.00001 0.00001 0.00000 126 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00001 0.00000 0.00001 0.00000 135 2PX 0.00000 0.00002 0.00000 0.00002 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00003 0.00000 0.00005 0.00000 138 3S -0.00007 0.00013 0.00000 0.00011 0.00000 139 3PX -0.00003 0.00005 0.00000 0.00003 0.00000 140 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00003 141 3PZ -0.00008 0.00020 0.00000 0.00018 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00087 -0.00067 0.00163 0.00209 0.00044 157 2S -0.00135 -0.00107 0.00036 0.00050 0.00008 158 21 H 1S 0.00002 0.00000 0.00005 0.00000 0.00001 159 2S -0.00014 0.00014 0.00024 -0.00001 0.00005 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 181 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05154 62 2S -0.01178 0.30601 63 2PX 0.00000 0.00000 0.41274 64 2PY 0.00000 0.00000 0.00000 0.38133 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.38502 66 3S -0.03454 0.23235 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10595 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09981 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10523 70 4XX -0.00143 0.00059 0.00000 0.00000 0.00000 71 4YY -0.00122 -0.00370 0.00000 0.00000 0.00000 72 4ZZ -0.00126 -0.00293 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00013 0.00000 -0.00010 -0.00094 77 2S -0.00012 0.00326 0.00007 0.00236 0.02108 78 2PX 0.00000 0.00011 0.00050 0.00006 0.00036 79 2PY -0.00013 0.00256 0.00004 -0.00070 0.00986 80 2PZ -0.00091 0.01933 0.00034 0.00991 0.05980 81 3S -0.00007 0.00228 -0.00007 0.00181 0.02077 82 3PX -0.00001 0.00005 0.00285 0.00004 0.00013 83 3PY -0.00035 0.00281 -0.00002 -0.00164 0.00296 84 3PZ -0.00113 0.01502 0.00034 0.00727 0.02281 85 4XX 0.00000 -0.00024 0.00000 -0.00002 -0.00062 86 4YY 0.00000 -0.00022 0.00000 -0.00001 -0.00029 87 4ZZ -0.00008 0.00203 0.00004 0.00101 0.00094 88 4XY 0.00000 0.00000 0.00004 0.00000 0.00001 89 4XZ 0.00000 0.00002 0.00103 0.00001 0.00003 90 4YZ -0.00003 0.00057 0.00001 0.00017 0.00131 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00007 0.00008 0.00002 0.00029 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00007 0.00000 0.00031 0.00005 97 10 H 1S 0.00000 -0.00011 -0.00010 -0.00033 -0.00004 98 2S 0.00011 -0.00187 -0.00153 -0.00473 -0.00040 99 11 H 1S -0.00173 0.02848 0.06036 0.01178 0.02603 100 2S -0.00073 0.01184 0.03894 0.00708 0.01701 101 12 H 1S 0.00000 -0.00011 0.00000 -0.00026 -0.00021 102 2S 0.00011 -0.00184 -0.00003 -0.00404 -0.00343 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 0.00000 -0.00002 -0.00012 -0.00001 0.00003 109 3PX 0.00000 0.00004 0.00017 0.00002 0.00002 110 3PY 0.00000 0.00001 0.00003 0.00000 0.00001 111 3PZ 0.00000 -0.00003 -0.00020 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00003 -0.00004 0.00000 -0.00013 120 2PX 0.00000 -0.00004 -0.00002 0.00000 -0.00019 121 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 122 2PZ 0.00000 -0.00012 -0.00008 0.00000 -0.00035 123 3S 0.00004 -0.00036 -0.00095 0.00000 -0.00017 124 3PX 0.00004 -0.00067 -0.00014 0.00000 -0.00257 125 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 126 3PZ 0.00013 -0.00092 -0.00089 0.00000 -0.00009 127 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00008 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00001 0.00000 0.00000 0.00004 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 135 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 136 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 137 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 138 3S 0.00001 -0.00042 0.00011 -0.00009 -0.00122 139 3PX 0.00000 -0.00001 0.00002 -0.00022 -0.00004 140 3PY 0.00000 -0.00008 -0.00018 0.00003 -0.00052 141 3PZ 0.00001 -0.00040 0.00011 0.00003 -0.00075 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00017 -0.00001 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00008 0.00002 0.00001 0.00037 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 -0.00012 -0.00010 -0.00032 -0.00001 157 2S 0.00013 -0.00218 -0.00156 -0.00464 -0.00007 158 21 H 1S -0.00172 0.02780 0.06912 0.01235 0.01680 159 2S -0.00049 0.00882 0.04309 0.00724 0.01081 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00003 -0.00009 0.00000 -0.00013 166 3PX 0.00000 -0.00013 -0.00012 -0.00001 -0.00020 167 3PY 0.00000 -0.00001 0.00000 -0.00001 -0.00002 168 3PZ 0.00000 -0.00007 -0.00017 -0.00001 0.00004 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00001 181 3PX 0.00000 0.00001 0.00000 -0.00001 0.00002 182 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 183 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.30554 67 3PX 0.00000 0.08490 68 3PY 0.00000 0.00000 0.08706 69 3PZ 0.00000 0.00000 0.00000 0.09967 70 4XX 0.00046 0.00000 0.00000 0.00000 0.00112 71 4YY -0.00280 0.00000 0.00000 0.00000 -0.00013 72 4ZZ -0.00138 0.00000 0.00000 0.00000 -0.00003 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00063 0.00000 -0.00022 -0.00064 0.00000 77 2S 0.00252 0.00004 0.00198 0.01612 -0.00023 78 2PX 0.00023 0.00120 0.00009 0.00000 0.00000 79 2PY 0.00562 0.00002 0.00006 0.00566 -0.00003 80 2PZ 0.02730 0.00026 0.00641 0.02755 -0.00056 81 3S -0.01106 -0.00018 0.00260 -0.00024 -0.00091 82 3PX 0.00011 0.00375 0.00007 -0.00008 -0.00001 83 3PY 0.00337 -0.00002 -0.00248 -0.00064 0.00001 84 3PZ 0.02166 0.00031 0.00545 0.00967 -0.00106 85 4XX -0.00091 -0.00001 -0.00019 -0.00112 0.00001 86 4YY -0.00125 0.00000 -0.00023 -0.00073 0.00000 87 4ZZ 0.00358 0.00002 0.00076 0.00106 0.00001 88 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 89 4XZ 0.00002 0.00068 0.00000 0.00001 0.00000 90 4YZ 0.00036 0.00000 0.00022 0.00026 -0.00002 91 7 H 1S 0.00005 -0.00005 0.00001 0.00017 0.00000 92 2S 0.00077 0.00000 0.00016 0.00195 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 -0.00004 0.00002 -0.00012 0.00000 95 9 H 1S 0.00008 0.00000 0.00025 0.00001 0.00000 96 2S 0.00119 0.00000 0.00300 0.00021 0.00000 97 10 H 1S -0.00150 -0.00063 -0.00247 -0.00056 0.00000 98 2S -0.00509 -0.00264 -0.00784 -0.00109 0.00007 99 11 H 1S 0.03145 0.03750 0.00802 0.01755 0.00213 100 2S 0.00443 0.03796 0.00728 0.01775 0.00219 101 12 H 1S -0.00331 -0.00001 -0.00080 -0.00233 0.00000 102 2S -0.01200 -0.00002 -0.00500 -0.00776 -0.00005 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 -0.00007 0.00001 0.00004 0.00000 105 2PX 0.00003 -0.00007 -0.00001 0.00007 0.00000 106 2PY 0.00003 0.00000 0.00000 0.00002 0.00000 107 2PZ -0.00008 -0.00011 0.00002 0.00000 0.00000 108 3S 0.00011 -0.00059 -0.00003 0.00023 0.00000 109 3PX 0.00057 0.00049 0.00008 0.00033 0.00000 110 3PY 0.00015 0.00001 -0.00003 0.00018 0.00000 111 3PZ -0.00021 -0.00060 0.00010 -0.00007 0.00000 112 4XX 0.00002 0.00002 0.00000 0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00002 0.00005 0.00000 0.00009 0.00000 119 2S -0.00047 -0.00040 0.00000 -0.00174 0.00000 120 2PX -0.00065 -0.00004 0.00000 -0.00177 0.00000 121 2PY 0.00000 0.00000 0.00018 0.00000 0.00000 122 2PZ -0.00211 0.00028 0.00000 -0.00448 0.00000 123 3S 0.00093 -0.00216 0.00000 0.00047 0.00002 124 3PX -0.00126 0.00039 0.00000 -0.00288 0.00004 125 3PY 0.00000 0.00000 0.00076 0.00000 0.00000 126 3PZ -0.00280 -0.00044 0.00000 -0.00161 -0.00003 127 4XX -0.00005 0.00002 0.00000 -0.00048 0.00000 128 4YY -0.00010 -0.00002 0.00000 -0.00011 0.00000 129 4ZZ 0.00032 0.00001 0.00000 0.00100 0.00000 130 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 131 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 132 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 133 15 C 1S 0.00001 0.00000 0.00000 0.00002 0.00000 134 2S -0.00038 -0.00005 -0.00004 -0.00028 0.00000 135 2PX -0.00029 0.00000 -0.00012 -0.00023 0.00000 136 2PY -0.00028 0.00000 0.00005 -0.00039 0.00000 137 2PZ -0.00036 -0.00009 -0.00031 -0.00012 0.00000 138 3S -0.00483 0.00014 -0.00036 -0.00483 0.00003 139 3PX -0.00048 -0.00007 -0.00069 -0.00011 0.00001 140 3PY -0.00144 -0.00039 -0.00008 -0.00140 0.00001 141 3PZ -0.00193 0.00011 -0.00021 -0.00141 0.00003 142 4XX 0.00001 0.00000 -0.00002 0.00004 0.00000 143 4YY 0.00000 0.00000 0.00003 -0.00004 0.00000 144 4ZZ 0.00002 0.00001 -0.00002 0.00001 0.00000 145 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 146 4XZ -0.00002 0.00000 -0.00001 -0.00002 0.00000 147 4YZ -0.00001 0.00000 0.00001 -0.00003 0.00000 148 16 H 1S -0.00015 -0.00015 0.00001 0.00000 0.00000 149 2S -0.00135 0.00045 -0.00008 -0.00003 0.00001 150 17 H 1S 0.00007 -0.00002 0.00001 0.00030 0.00000 151 2S 0.00128 -0.00003 0.00007 0.00399 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00013 0.00002 0.00000 -0.00004 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00004 0.00006 0.00001 0.00003 0.00000 156 20 H 1S -0.00213 -0.00074 -0.00261 -0.00025 0.00000 157 2S -0.00751 -0.00279 -0.00824 -0.00008 0.00006 158 21 H 1S 0.03413 0.04414 0.00779 0.01169 0.00318 159 2S 0.00505 0.04178 0.00616 0.01005 0.00316 160 22 O 1S 0.00001 0.00001 0.00000 0.00000 0.00000 161 2S -0.00014 -0.00011 -0.00001 -0.00007 0.00000 162 2PX 0.00001 -0.00006 -0.00006 0.00035 0.00000 163 2PY 0.00004 0.00005 -0.00002 -0.00003 0.00000 164 2PZ 0.00002 -0.00021 -0.00008 0.00048 0.00000 165 3S -0.00141 -0.00082 -0.00003 -0.00123 0.00001 166 3PX 0.00026 -0.00024 -0.00027 0.00191 0.00002 167 3PY 0.00023 0.00019 -0.00018 -0.00021 0.00000 168 3PZ 0.00018 -0.00104 -0.00039 0.00209 0.00001 169 4XX -0.00001 -0.00001 -0.00001 0.00002 0.00000 170 4YY 0.00002 0.00001 0.00000 -0.00001 0.00000 171 4ZZ 0.00001 0.00001 0.00000 0.00004 0.00000 172 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00002 0.00000 0.00001 0.00000 174 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00001 0.00001 0.00001 0.00001 0.00000 177 2PX 0.00003 0.00000 -0.00002 0.00001 0.00000 178 2PY 0.00000 -0.00003 -0.00001 0.00003 0.00000 179 2PZ 0.00000 0.00002 -0.00002 -0.00002 0.00000 180 3S 0.00016 0.00005 -0.00003 0.00027 0.00000 181 3PX 0.00043 -0.00001 -0.00031 0.00014 0.00000 182 3PY 0.00007 -0.00028 -0.00005 0.00031 0.00000 183 3PZ 0.00010 0.00022 -0.00014 -0.00010 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00123 72 4ZZ -0.00010 0.00093 73 4XY 0.00000 0.00000 0.00093 74 4XZ 0.00000 0.00000 0.00000 0.00129 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 76 6 C 1S 0.00000 -0.00007 0.00000 0.00000 -0.00003 77 2S -0.00017 0.00193 0.00000 0.00002 0.00061 78 2PX 0.00000 0.00004 0.00005 0.00100 0.00001 79 2PY -0.00001 0.00092 0.00000 0.00001 0.00016 80 2PZ -0.00042 0.00137 0.00001 0.00003 0.00121 81 3S -0.00036 0.00262 0.00000 0.00001 0.00026 82 3PX 0.00000 0.00002 0.00007 0.00049 0.00000 83 3PY -0.00029 0.00048 0.00000 0.00000 0.00033 84 3PZ -0.00064 0.00096 0.00000 0.00001 0.00022 85 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00001 86 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 87 4ZZ -0.00006 0.00001 0.00000 -0.00001 -0.00004 88 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00003 -0.00013 0.00000 90 4YZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 97 10 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 98 2S -0.00009 0.00012 0.00023 -0.00002 0.00008 99 11 H 1S -0.00083 -0.00027 0.00136 0.00277 0.00066 100 2S -0.00133 -0.00015 0.00031 0.00062 0.00013 101 12 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00005 102 2S 0.00064 -0.00038 0.00000 0.00000 0.00015 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00001 0.00000 0.00001 0.00000 120 2PX 0.00000 0.00002 0.00000 0.00002 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00003 0.00000 0.00005 0.00000 123 3S -0.00007 0.00013 0.00000 0.00011 0.00000 124 3PX -0.00003 0.00005 0.00000 0.00003 0.00000 125 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00003 126 3PZ -0.00008 0.00020 0.00000 0.00018 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00001 -0.00004 -0.00001 -0.00001 0.00001 139 3PX -0.00001 0.00001 0.00000 0.00000 -0.00001 140 3PY 0.00003 -0.00005 0.00001 0.00001 0.00000 141 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00002 0.00000 0.00005 0.00000 0.00001 157 2S -0.00014 0.00014 0.00024 -0.00001 0.00005 158 21 H 1S -0.00087 -0.00067 0.00163 0.00209 0.00044 159 2S -0.00135 -0.00107 0.00036 0.00050 0.00008 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 166 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05302 77 2S -0.01117 0.30960 78 2PX 0.00000 0.00000 0.38960 79 2PY 0.00000 0.00000 0.00000 0.41077 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.38511 81 3S -0.04060 0.24168 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.09083 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09050 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09718 85 4XX -0.00109 -0.00495 0.00000 0.00000 0.00000 86 4YY -0.00138 0.00067 0.00000 0.00000 0.00000 87 4ZZ -0.00108 -0.00492 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00009 -0.00038 0.00000 -0.00010 92 2S 0.00015 -0.00190 -0.00682 0.00001 -0.00199 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00009 0.00025 0.00017 0.00008 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00003 0.00000 0.00008 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00009 0.00001 0.00014 0.00016 99 11 H 1S 0.00000 -0.00014 -0.00007 0.00000 -0.00040 100 2S 0.00014 -0.00251 -0.00117 -0.00002 -0.00595 101 12 H 1S -0.00180 0.02859 0.00005 0.09911 0.00004 102 2S -0.00126 0.01167 0.00006 0.06379 0.00006 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 0.00000 0.00003 0.00015 0.00002 0.00000 109 3PX 0.00000 0.00002 0.00006 0.00000 -0.00001 110 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 111 3PZ 0.00000 0.00001 0.00005 0.00001 0.00003 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 C 1S 0.00000 -0.00014 -0.00074 -0.00013 -0.00026 119 2S -0.00015 0.00360 0.01635 0.00259 0.00619 120 2PX -0.00062 0.01281 0.02419 0.00723 0.01615 121 2PY -0.00012 0.00261 0.00847 -0.00075 0.00306 122 2PZ -0.00033 0.00689 0.01974 0.00302 0.00167 123 3S 0.00087 0.00421 0.02068 0.00534 0.00281 124 3PX 0.00004 0.00380 0.00413 0.00360 0.01038 125 3PY -0.00021 0.00122 0.00515 0.00112 0.00267 126 3PZ -0.00008 0.00596 0.01143 0.00177 -0.00111 127 4XX -0.00004 0.00097 -0.00050 0.00050 0.00128 128 4YY 0.00000 -0.00020 -0.00036 -0.00001 -0.00014 129 4ZZ 0.00000 -0.00012 -0.00010 0.00005 -0.00030 130 4XY -0.00002 0.00041 0.00056 0.00013 0.00038 131 4XZ -0.00005 0.00104 0.00161 0.00044 0.00002 132 4YZ -0.00001 0.00016 0.00028 0.00006 0.00002 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 135 2PX 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 136 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 137 2PZ 0.00000 -0.00002 -0.00004 -0.00002 0.00000 138 3S -0.00002 -0.00116 -0.00075 -0.00358 0.00056 139 3PX 0.00000 -0.00030 -0.00002 -0.00022 -0.00024 140 3PY 0.00006 -0.00205 -0.00145 -0.00400 -0.00028 141 3PZ -0.00001 -0.00028 -0.00020 -0.00019 -0.00022 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 150 17 H 1S 0.00000 -0.00015 -0.00022 0.00000 -0.00042 151 2S 0.00021 -0.00279 -0.00303 -0.00001 -0.00676 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00008 0.00010 0.00014 0.00014 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00008 0.00006 0.00012 0.00012 158 21 H 1S 0.00000 -0.00013 -0.00011 0.00000 -0.00036 159 2S 0.00016 -0.00282 -0.00274 -0.00003 -0.00481 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 162 2PX 0.00000 -0.00003 -0.00020 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 165 3S 0.00001 -0.00047 -0.00202 0.00000 0.00006 166 3PX 0.00005 -0.00163 -0.00558 -0.00006 -0.00004 167 3PY 0.00000 -0.00003 -0.00005 -0.00006 -0.00001 168 3PZ 0.00001 -0.00012 -0.00043 -0.00001 0.00031 169 4XX 0.00000 0.00001 0.00009 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 182 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.37845 82 3PX 0.00000 0.07330 83 3PY 0.00000 0.00000 0.08221 84 3PZ 0.00000 0.00000 0.00000 0.08421 85 4XX -0.00405 0.00000 0.00000 0.00000 0.00139 86 4YY 0.00227 0.00000 0.00000 0.00000 -0.00022 87 4ZZ -0.00482 0.00000 0.00000 0.00000 -0.00001 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00267 -0.00306 -0.00001 -0.00071 0.00003 92 2S -0.00980 -0.01162 -0.00001 -0.00320 0.00022 93 8 H 1S 0.00008 0.00015 0.00004 0.00005 0.00000 94 2S 0.00125 0.00184 0.00093 0.00060 0.00001 95 9 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 96 2S 0.00020 0.00000 -0.00026 0.00000 0.00000 97 10 H 1S 0.00001 -0.00003 -0.00008 0.00013 0.00000 98 2S 0.00036 -0.00009 -0.00001 0.00093 0.00000 99 11 H 1S -0.00181 0.00006 0.00006 -0.00257 0.00000 100 2S -0.00646 -0.00099 0.00010 -0.00928 0.00016 101 12 H 1S 0.04018 0.00006 0.05107 0.00004 -0.00104 102 2S 0.02261 0.00006 0.04847 0.00004 -0.00253 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00003 0.00003 -0.00002 -0.00001 0.00000 105 2PX 0.00014 0.00000 0.00001 -0.00005 0.00000 106 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 107 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 108 3S 0.00023 0.00050 -0.00004 -0.00006 0.00000 109 3PX -0.00007 -0.00005 -0.00031 -0.00012 -0.00001 110 3PY -0.00047 0.00022 0.00000 0.00002 -0.00001 111 3PZ 0.00020 0.00018 0.00007 0.00035 0.00000 112 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 113 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 114 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 115 4XY -0.00001 -0.00002 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 C 1S 0.00029 -0.00042 -0.00011 -0.00048 -0.00003 119 2S 0.00341 0.01006 0.00253 0.00591 0.00088 120 2PX 0.01644 0.00619 0.00450 0.00983 -0.00013 121 2PY 0.00295 0.00561 -0.00121 0.00324 0.00044 122 2PZ 0.01302 0.01121 0.00284 -0.00312 0.00081 123 3S -0.01247 0.00918 0.00187 0.00082 0.00149 124 3PX -0.00509 -0.00099 0.00088 0.00592 0.00040 125 3PY 0.00221 0.00480 -0.00090 0.00305 0.00032 126 3PZ 0.00690 0.00749 0.00096 -0.00239 0.00057 127 4XX 0.00407 -0.00025 0.00099 0.00150 0.00004 128 4YY -0.00077 -0.00034 -0.00031 -0.00043 -0.00004 129 4ZZ -0.00212 -0.00017 -0.00054 -0.00073 -0.00002 130 4XY 0.00022 0.00004 0.00023 0.00014 -0.00003 131 4XZ 0.00091 0.00018 0.00020 -0.00006 -0.00008 132 4YZ 0.00011 0.00012 0.00007 0.00000 0.00000 133 15 C 1S 0.00001 0.00003 0.00003 0.00002 0.00000 134 2S -0.00068 -0.00073 -0.00102 -0.00035 0.00000 135 2PX 0.00020 -0.00013 0.00095 -0.00020 0.00000 136 2PY -0.00193 -0.00168 -0.00096 -0.00144 -0.00001 137 2PZ -0.00034 -0.00070 0.00041 0.00001 0.00000 138 3S -0.00200 -0.00097 -0.00490 0.00077 0.00004 139 3PX -0.00126 0.00002 -0.00048 -0.00077 -0.00002 140 3PY -0.00616 -0.00214 -0.00342 -0.00195 -0.00024 141 3PZ -0.00078 -0.00106 0.00039 -0.00087 0.00004 142 4XX -0.00003 0.00002 0.00004 0.00003 0.00000 143 4YY 0.00001 -0.00007 0.00002 -0.00004 0.00000 144 4ZZ 0.00003 0.00005 -0.00004 0.00002 0.00000 145 4XY 0.00005 0.00003 0.00009 0.00003 0.00000 146 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 147 4YZ 0.00006 0.00007 0.00005 -0.00002 0.00000 148 16 H 1S 0.00006 0.00000 0.00005 -0.00002 0.00000 149 2S 0.00181 0.00033 0.00087 -0.00049 0.00000 150 17 H 1S -0.00494 -0.00206 -0.00019 -0.00281 0.00000 151 2S -0.02150 -0.00592 -0.00056 -0.01279 -0.00012 152 18 H 1S 0.00007 0.00011 -0.00004 0.00008 0.00000 153 2S 0.00085 0.00083 0.00003 0.00088 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00021 -0.00012 -0.00009 0.00000 0.00000 156 20 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 157 2S 0.00020 0.00001 -0.00016 0.00105 0.00001 158 21 H 1S -0.00123 0.00007 0.00007 -0.00310 0.00001 159 2S -0.00922 -0.00259 -0.00002 -0.00718 0.00028 160 22 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 161 2S 0.00037 0.00047 0.00010 -0.00006 0.00000 162 2PX -0.00311 -0.00311 -0.00023 -0.00019 0.00002 163 2PY -0.00008 0.00014 -0.00009 -0.00001 0.00000 164 2PZ -0.00049 -0.00014 -0.00004 0.00064 0.00000 165 3S 0.00024 -0.00001 0.00035 -0.00020 0.00004 166 3PX -0.01734 -0.01126 -0.00090 -0.00063 0.00061 167 3PY -0.00038 0.00047 -0.00036 -0.00006 -0.00001 168 3PZ -0.00263 -0.00075 -0.00016 0.00381 0.00002 169 4XX -0.00008 0.00039 0.00000 0.00001 0.00001 170 4YY 0.00012 -0.00014 0.00000 0.00002 0.00000 171 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 172 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 173 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 174 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 177 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 178 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 180 3S -0.00045 -0.00013 -0.00030 -0.00006 0.00000 181 3PX -0.00016 0.00021 -0.00051 0.00001 0.00000 182 3PY -0.00023 0.00057 -0.00007 0.00003 0.00000 183 3PZ -0.00002 -0.00001 -0.00006 0.00008 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 187 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00185 87 4ZZ -0.00024 0.00144 88 4XY 0.00000 0.00000 0.00068 89 4XZ 0.00000 0.00000 0.00000 0.00116 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 91 7 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 92 2S -0.00021 0.00020 0.00000 -0.00005 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 99 11 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 100 2S -0.00015 0.00020 0.00000 0.00022 -0.00002 101 12 H 1S 0.00772 -0.00109 0.00001 0.00000 0.00001 102 2S 0.00694 -0.00278 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 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 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 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 119 2S -0.00021 -0.00001 0.00044 0.00112 0.00018 120 2PX -0.00042 -0.00012 0.00050 0.00113 0.00036 121 2PY -0.00001 0.00014 0.00011 0.00050 0.00005 122 2PZ -0.00005 -0.00024 0.00050 0.00007 0.00005 123 3S -0.00105 0.00022 0.00026 0.00070 0.00007 124 3PX -0.00080 0.00014 0.00004 0.00011 0.00011 125 3PY -0.00017 -0.00001 0.00013 0.00016 0.00004 126 3PZ -0.00021 -0.00039 0.00013 -0.00004 0.00000 127 4XX -0.00002 -0.00006 -0.00003 -0.00008 0.00002 128 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 129 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 130 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 131 4XZ -0.00001 0.00000 0.00005 0.00004 0.00000 132 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00001 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00029 -0.00015 0.00004 0.00000 0.00003 139 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 140 3PY 0.00047 -0.00007 0.00011 -0.00002 0.00005 141 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 151 2S -0.00018 0.00070 -0.00001 0.00002 -0.00001 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00002 0.00001 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 158 21 H 1S 0.00000 0.00004 0.00000 0.00006 0.00000 159 2S -0.00011 0.00000 0.00000 0.00027 -0.00002 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 166 3PX -0.00004 -0.00003 -0.00002 -0.00003 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21538 92 2S 0.11174 0.15415 93 8 H 1S -0.00001 -0.00081 0.21538 94 2S -0.00081 -0.00496 0.11174 0.15415 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00087 0.21819 96 2S 0.00000 -0.00013 -0.00074 -0.00427 0.11517 97 10 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00001 98 2S 0.00000 0.00000 0.00003 0.00045 -0.00044 99 11 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 100 2S 0.00003 0.00045 0.00000 0.00000 0.00000 101 12 H 1S -0.00001 -0.00087 0.00000 0.00000 0.00000 102 2S -0.00074 -0.00427 0.00000 -0.00013 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 0.00000 0.00000 0.00000 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 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00009 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00030 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 122 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 123 3S 0.00008 0.00123 0.00000 -0.00015 0.00009 124 3PX 0.00003 0.00057 0.00001 0.00010 0.00000 125 3PY 0.00001 0.00014 0.00000 0.00004 0.00023 126 3PZ -0.00002 -0.00018 0.00000 0.00001 0.00000 127 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00009 -0.00011 135 2PX 0.00000 0.00000 0.00000 0.00030 -0.00021 136 2PY 0.00000 0.00000 0.00000 0.00002 -0.00026 137 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 138 3S 0.00000 -0.00015 0.00008 0.00123 -0.00299 139 3PX 0.00001 0.00010 0.00003 0.00057 -0.00212 140 3PY 0.00000 0.00004 0.00001 0.00014 -0.00011 141 3PZ 0.00000 0.00001 -0.00002 -0.00018 -0.00057 142 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00005 144 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00001 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00004 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 151 2S 0.00002 0.00030 0.00000 0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00001 153 2S 0.00000 0.00001 0.00002 0.00030 -0.00067 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 2S 0.00000 0.00002 0.00000 -0.00018 -0.00033 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 -0.00018 0.00000 0.00002 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 166 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 181 3PX 0.00000 0.00000 0.00000 -0.00004 -0.00012 182 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.16163 97 10 H 1S -0.00037 0.21534 98 2S -0.00157 0.11192 0.15203 99 11 H 1S 0.00000 -0.00004 -0.00165 0.21534 100 2S -0.00014 -0.00165 -0.00732 0.11192 0.15203 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00044 102 2S 0.00000 0.00000 -0.00014 -0.00037 -0.00157 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 0.00000 0.00000 105 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00016 0.00000 0.00002 0.00000 0.00002 109 3PX -0.00012 0.00000 -0.00002 0.00000 -0.00002 110 3PY -0.00004 0.00000 -0.00001 0.00000 -0.00001 111 3PZ -0.00001 0.00000 0.00002 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00007 0.00000 0.00000 0.00000 0.00010 120 2PX 0.00002 0.00000 0.00000 0.00000 0.00015 121 2PY 0.00035 0.00000 0.00000 0.00000 0.00001 122 2PZ 0.00002 0.00000 0.00000 0.00000 0.00023 123 3S 0.00160 0.00000 0.00012 0.00005 0.00092 124 3PX 0.00001 0.00000 -0.00009 0.00014 0.00151 125 3PY 0.00306 0.00001 0.00012 0.00002 0.00019 126 3PZ 0.00006 0.00000 0.00004 0.00006 0.00115 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00014 0.00000 0.00000 0.00000 0.00000 134 2S -0.00200 0.00000 0.00010 0.00000 0.00000 135 2PX -0.00249 0.00000 0.00015 0.00000 0.00000 136 2PY -0.00462 0.00000 0.00001 0.00000 0.00000 137 2PZ -0.00064 0.00000 0.00023 0.00000 0.00000 138 3S -0.01125 0.00005 0.00092 0.00000 0.00012 139 3PX -0.00504 0.00014 0.00151 0.00000 -0.00009 140 3PY -0.00321 0.00002 0.00019 0.00001 0.00012 141 3PZ -0.00202 0.00006 0.00115 0.00000 0.00004 142 4XX -0.00021 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00077 0.00000 0.00000 0.00000 0.00000 144 4ZZ -0.00024 0.00000 -0.00002 0.00000 0.00000 145 4XY 0.00010 0.00000 0.00000 0.00000 0.00000 146 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00007 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00007 0.00000 0.00002 0.00000 0.00002 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S -0.00016 0.00000 0.00001 0.00000 -0.00015 152 18 H 1S -0.00072 0.00000 0.00000 0.00000 0.00000 153 2S -0.00359 0.00000 -0.00015 0.00000 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00028 -0.00050 -0.00736 0.00000 0.00036 157 2S -0.00059 -0.00745 -0.02042 0.00035 0.00346 158 21 H 1S 0.00000 0.00000 0.00036 -0.00050 -0.00736 159 2S -0.00013 0.00035 0.00346 -0.00745 -0.02042 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00001 0.00000 0.00000 0.00000 0.00004 166 3PX -0.00004 0.00000 -0.00001 0.00000 0.00006 167 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00005 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 176 2S 0.00013 0.00000 0.00000 0.00000 0.00000 177 2PX -0.00017 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00013 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00135 0.00000 0.00004 0.00000 0.00000 181 3PX -0.00106 0.00000 0.00006 0.00000 -0.00001 182 3PY 0.00072 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00001 0.00000 0.00005 0.00000 -0.00001 184 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 185 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21819 102 2S 0.11517 0.16163 103 13 C 1S 0.00000 0.00000 2.04972 104 2S 0.00000 -0.00001 -0.01413 0.34155 105 2PX 0.00000 -0.00001 0.00000 0.00000 0.42262 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00016 -0.02741 0.20773 0.00000 109 3PX 0.00000 -0.00012 0.00000 0.00000 0.08941 110 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 111 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00140 0.00019 0.00000 113 4YY 0.00000 0.00000 -0.00104 -0.00720 0.00000 114 4ZZ 0.00000 0.00000 -0.00137 -0.00087 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 C 1S 0.00000 0.00014 0.00000 0.00000 0.00000 119 2S -0.00011 -0.00200 0.00000 -0.00010 -0.00035 120 2PX -0.00021 -0.00249 0.00000 -0.00023 -0.00058 121 2PY -0.00026 -0.00462 0.00000 -0.00018 -0.00018 122 2PZ -0.00003 -0.00064 0.00000 -0.00009 -0.00028 123 3S -0.00299 -0.01125 0.00006 -0.00079 -0.00310 124 3PX -0.00212 -0.00504 0.00010 -0.00101 -0.00169 125 3PY -0.00011 -0.00321 0.00008 -0.00133 -0.00049 126 3PZ -0.00057 -0.00202 0.00003 -0.00001 -0.00113 127 4XX 0.00000 -0.00021 0.00000 0.00000 0.00006 128 4YY 0.00005 0.00077 0.00000 -0.00001 -0.00002 129 4ZZ -0.00001 -0.00024 0.00000 0.00001 0.00003 130 4XY 0.00004 0.00010 0.00000 0.00003 0.00006 131 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00003 132 4YZ 0.00002 0.00007 0.00000 0.00001 0.00002 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00007 0.00000 -0.00010 -0.00035 135 2PX 0.00000 0.00002 0.00000 -0.00023 -0.00058 136 2PY 0.00000 0.00035 0.00000 -0.00018 -0.00018 137 2PZ 0.00000 0.00002 0.00000 -0.00009 -0.00028 138 3S 0.00009 0.00160 0.00006 -0.00079 -0.00310 139 3PX 0.00000 0.00001 0.00010 -0.00101 -0.00169 140 3PY 0.00023 0.00306 0.00008 -0.00133 -0.00049 141 3PZ 0.00000 0.00006 0.00003 -0.00001 -0.00113 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00006 143 4YY 0.00000 0.00001 0.00000 -0.00001 -0.00002 144 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00003 145 4XY 0.00000 0.00000 0.00000 0.00003 0.00006 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 147 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 148 16 H 1S 0.00000 0.00000 -0.00182 0.03182 0.00211 149 2S 0.00000 0.00007 -0.00088 0.01390 0.00199 150 17 H 1S -0.00001 -0.00072 0.00000 0.00000 0.00000 151 2S -0.00067 -0.00359 -0.00001 0.00023 0.00023 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00016 -0.00001 0.00023 0.00023 154 19 H 1S 0.00000 0.00000 -0.00189 0.03363 0.09484 155 2S 0.00000 0.00000 -0.00129 0.01888 0.05548 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00013 0.00000 -0.00010 -0.00007 158 21 H 1S -0.00001 -0.00028 0.00000 0.00000 0.00000 159 2S -0.00033 -0.00059 0.00000 -0.00010 -0.00007 160 22 O 1S 0.00000 -0.00001 0.00000 -0.00002 -0.00014 161 2S 0.00000 0.00013 -0.00001 0.00039 0.00283 162 2PX 0.00000 -0.00017 -0.00005 0.00259 -0.00004 163 2PY 0.00000 0.00013 -0.00024 0.01343 0.01212 164 2PZ 0.00000 0.00000 -0.00005 0.00248 0.00215 165 3S -0.00001 0.00135 0.00091 -0.01550 0.00293 166 3PX -0.00012 -0.00106 -0.00028 0.00286 -0.00334 167 3PY -0.00003 0.00072 -0.00313 0.03079 0.01543 168 3PZ 0.00000 0.00001 -0.00035 0.00340 0.00144 169 4XX 0.00000 -0.00005 0.00000 -0.00009 -0.00011 170 4YY 0.00000 -0.00001 -0.00017 0.00288 0.00193 171 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00007 172 4XY 0.00000 -0.00001 -0.00006 0.00071 0.00004 173 4XZ 0.00000 0.00000 -0.00001 0.00011 0.00001 174 4YZ 0.00000 0.00000 -0.00008 0.00086 0.00058 175 23 O 1S 0.00000 0.00000 0.00000 -0.00002 -0.00014 176 2S 0.00000 0.00000 -0.00001 0.00039 0.00283 177 2PX 0.00000 0.00000 -0.00005 0.00259 -0.00004 178 2PY 0.00000 0.00000 -0.00024 0.01343 0.01212 179 2PZ 0.00000 0.00000 -0.00005 0.00248 0.00215 180 3S 0.00000 0.00001 0.00091 -0.01550 0.00293 181 3PX 0.00000 -0.00004 -0.00028 0.00286 -0.00334 182 3PY 0.00000 -0.00004 -0.00313 0.03079 0.01543 183 3PZ 0.00000 0.00000 -0.00035 0.00340 0.00144 184 4XX 0.00000 0.00000 0.00000 -0.00009 -0.00011 185 4YY 0.00000 0.00000 -0.00017 0.00288 0.00193 186 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00007 187 4XY 0.00000 0.00000 -0.00006 0.00071 0.00004 188 4XZ 0.00000 0.00000 -0.00001 0.00011 0.00001 189 4YZ 0.00000 0.00000 -0.00008 0.00086 0.00058 106 107 108 109 110 106 2PY 0.29824 107 2PZ 0.00000 0.42344 108 3S 0.00000 0.00000 0.22668 109 3PX 0.00000 0.00000 0.00000 0.06349 110 3PY 0.04073 0.00000 0.00000 0.00000 0.02925 111 3PZ 0.00000 0.07765 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00120 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00773 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00172 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 C 1S 0.00000 0.00000 0.00008 0.00022 0.00002 119 2S -0.00003 -0.00012 -0.00085 -0.00252 -0.00026 120 2PX -0.00038 -0.00031 -0.00195 -0.00142 -0.00219 121 2PY 0.00002 -0.00012 -0.00146 -0.00119 0.00000 122 2PZ -0.00018 -0.00002 -0.00091 -0.00137 -0.00118 123 3S 0.00049 -0.00109 -0.00031 -0.00578 0.00063 124 3PX -0.00245 -0.00198 -0.00131 -0.00169 -0.00281 125 3PY -0.00059 -0.00024 -0.00330 -0.00122 -0.00003 126 3PZ -0.00060 0.00005 -0.00036 -0.00135 -0.00092 127 4XX -0.00002 0.00002 -0.00017 0.00001 -0.00032 128 4YY 0.00000 -0.00001 -0.00014 -0.00021 0.00002 129 4ZZ 0.00002 0.00001 0.00021 0.00035 0.00018 130 4XY 0.00001 0.00004 0.00010 0.00009 -0.00004 131 4XZ 0.00000 0.00001 -0.00007 0.00006 -0.00004 132 4YZ 0.00000 0.00000 0.00003 0.00004 -0.00002 133 15 C 1S 0.00000 0.00000 0.00008 0.00022 0.00002 134 2S -0.00003 -0.00012 -0.00085 -0.00252 -0.00026 135 2PX -0.00038 -0.00031 -0.00195 -0.00142 -0.00219 136 2PY 0.00002 -0.00012 -0.00146 -0.00119 0.00000 137 2PZ -0.00018 -0.00002 -0.00091 -0.00137 -0.00118 138 3S 0.00049 -0.00109 -0.00031 -0.00578 0.00063 139 3PX -0.00245 -0.00198 -0.00131 -0.00169 -0.00281 140 3PY -0.00059 -0.00024 -0.00330 -0.00122 -0.00003 141 3PZ -0.00060 0.00005 -0.00036 -0.00135 -0.00092 142 4XX -0.00002 0.00002 -0.00017 0.00001 -0.00032 143 4YY 0.00000 -0.00001 -0.00014 -0.00021 0.00002 144 4ZZ 0.00002 0.00001 0.00021 0.00035 0.00018 145 4XY 0.00001 0.00004 0.00010 0.00009 -0.00004 146 4XZ 0.00000 0.00001 -0.00007 0.00006 -0.00004 147 4YZ 0.00000 0.00000 0.00003 0.00004 -0.00002 148 16 H 1S 0.00000 0.09704 0.04257 0.00080 0.00000 149 2S 0.00000 0.06189 0.02628 0.00097 0.00000 150 17 H 1S 0.00000 0.00000 0.00017 0.00019 0.00023 151 2S 0.00019 0.00030 0.00154 0.00146 0.00136 152 18 H 1S 0.00000 0.00000 0.00017 0.00019 0.00023 153 2S 0.00019 0.00030 0.00154 0.00146 0.00136 154 19 H 1S 0.00000 0.00675 0.03845 0.04907 0.00000 155 2S 0.00000 0.00527 0.02309 0.04170 0.00000 156 20 H 1S 0.00000 0.00000 -0.00011 0.00012 0.00003 157 2S -0.00007 0.00000 -0.00070 0.00040 0.00043 158 21 H 1S 0.00000 0.00000 -0.00011 0.00012 0.00003 159 2S -0.00007 0.00000 -0.00070 0.00040 0.00043 160 22 O 1S -0.00046 -0.00011 0.00105 0.00014 -0.00018 161 2S 0.00897 0.00219 -0.01585 -0.00152 0.00078 162 2PX 0.01024 0.00212 0.00154 -0.00045 0.00415 163 2PY 0.02437 0.01043 0.01018 0.00464 0.00048 164 2PZ 0.01038 -0.00028 0.00184 0.00168 0.00576 165 3S 0.00816 0.00282 -0.06245 -0.00477 -0.00291 166 3PX 0.00875 0.00126 0.00081 -0.00079 0.00440 167 3PY 0.01976 0.01408 0.02257 0.00709 -0.00002 168 3PZ 0.01178 -0.00475 0.00197 0.00227 0.00903 169 4XX -0.00046 -0.00002 0.00010 -0.00041 -0.00033 170 4YY 0.00176 0.00165 0.00292 0.00090 0.00012 171 4ZZ -0.00003 -0.00004 0.00058 0.00016 0.00041 172 4XY 0.00023 0.00035 0.00025 0.00015 0.00004 173 4XZ 0.00011 0.00003 0.00002 0.00006 -0.00001 174 4YZ 0.00084 0.00006 0.00029 0.00012 0.00005 175 23 O 1S -0.00046 -0.00011 0.00105 0.00014 -0.00018 176 2S 0.00897 0.00219 -0.01585 -0.00152 0.00078 177 2PX 0.01024 0.00212 0.00154 -0.00045 0.00415 178 2PY 0.02437 0.01043 0.01018 0.00464 0.00048 179 2PZ 0.01038 -0.00028 0.00184 0.00168 0.00576 180 3S 0.00816 0.00282 -0.06245 -0.00477 -0.00291 181 3PX 0.00875 0.00126 0.00081 -0.00079 0.00440 182 3PY 0.01976 0.01408 0.02257 0.00709 -0.00002 183 3PZ 0.01178 -0.00475 0.00197 0.00227 0.00903 184 4XX -0.00046 -0.00002 0.00010 -0.00041 -0.00033 185 4YY 0.00176 0.00165 0.00292 0.00090 0.00012 186 4ZZ -0.00003 -0.00004 0.00058 0.00016 0.00041 187 4XY 0.00023 0.00035 0.00025 0.00015 0.00004 188 4XZ 0.00011 0.00003 0.00002 0.00006 -0.00001 189 4YZ 0.00084 0.00006 0.00029 0.00012 0.00005 111 112 113 114 115 111 3PZ 0.05832 112 4XX 0.00000 0.00328 113 4YY 0.00000 -0.00041 0.00365 114 4ZZ 0.00000 -0.00054 -0.00054 0.00373 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00264 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 C 1S 0.00007 0.00000 0.00000 0.00000 0.00000 119 2S -0.00085 0.00004 -0.00001 0.00001 0.00001 120 2PX -0.00184 0.00016 -0.00007 0.00003 0.00004 121 2PY -0.00069 -0.00001 0.00000 -0.00001 0.00000 122 2PZ 0.00002 0.00008 -0.00002 0.00000 0.00001 123 3S -0.00226 0.00032 -0.00017 -0.00001 0.00004 124 3PX -0.00045 0.00016 -0.00069 0.00071 -0.00011 125 3PY -0.00088 0.00000 0.00007 -0.00007 -0.00005 126 3PZ 0.00000 0.00046 -0.00018 -0.00007 -0.00001 127 4XX 0.00027 0.00000 0.00000 0.00001 0.00000 128 4YY -0.00009 0.00000 0.00000 0.00000 0.00000 129 4ZZ -0.00005 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00006 0.00000 0.00000 0.00000 0.00000 131 4XZ -0.00002 0.00001 0.00000 0.00000 0.00001 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00007 0.00000 0.00000 0.00000 0.00000 134 2S -0.00085 0.00004 -0.00001 0.00001 0.00001 135 2PX -0.00184 0.00016 -0.00007 0.00003 0.00004 136 2PY -0.00069 -0.00001 0.00000 -0.00001 0.00000 137 2PZ 0.00002 0.00008 -0.00002 0.00000 0.00001 138 3S -0.00226 0.00032 -0.00017 -0.00001 0.00004 139 3PX -0.00045 0.00016 -0.00069 0.00071 -0.00011 140 3PY -0.00088 0.00000 0.00007 -0.00007 -0.00005 141 3PZ 0.00000 0.00046 -0.00018 -0.00007 -0.00001 142 4XX 0.00027 0.00000 0.00000 0.00001 0.00000 143 4YY -0.00009 0.00000 0.00000 0.00000 0.00000 144 4ZZ -0.00005 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00006 0.00000 0.00000 0.00000 0.00000 146 4XZ -0.00002 0.00001 0.00000 0.00000 0.00001 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.04063 -0.00135 -0.00152 0.00953 0.00000 149 2S 0.02664 -0.00570 -0.00374 0.01138 0.00000 150 17 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 151 2S -0.00014 0.00001 0.00002 -0.00006 0.00001 152 18 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 153 2S -0.00014 0.00001 0.00002 -0.00006 0.00001 154 19 H 1S 0.00083 0.00859 -0.00138 -0.00150 0.00000 155 2S 0.00049 0.00865 -0.00237 -0.00522 0.00000 156 20 H 1S -0.00026 0.00000 0.00000 0.00000 0.00000 157 2S -0.00021 0.00001 0.00001 -0.00002 0.00001 158 21 H 1S -0.00026 0.00000 0.00000 0.00000 0.00000 159 2S -0.00021 0.00001 0.00001 -0.00002 0.00001 160 22 O 1S 0.00006 0.00001 -0.00009 0.00001 -0.00005 161 2S -0.00074 -0.00033 0.00210 -0.00022 0.00104 162 2PX 0.00204 0.00002 0.00158 0.00019 -0.00009 163 2PY 0.00381 0.00013 -0.00054 -0.00003 0.00250 164 2PZ 0.00340 0.00034 0.00171 0.00011 0.00143 165 3S -0.00345 -0.00173 0.00644 -0.00154 0.00072 166 3PX 0.00312 -0.00106 0.00193 0.00097 0.00053 167 3PY 0.00609 0.00064 -0.00101 0.00000 0.00098 168 3PZ 0.00952 0.00130 0.00254 -0.00137 0.00093 169 4XX -0.00015 0.00004 -0.00013 -0.00003 0.00000 170 4YY 0.00081 0.00000 -0.00007 0.00001 0.00013 171 4ZZ -0.00019 -0.00004 -0.00005 0.00003 -0.00003 172 4XY 0.00009 0.00000 0.00010 0.00000 0.00000 173 4XZ 0.00002 0.00000 -0.00005 0.00000 0.00000 174 4YZ 0.00027 0.00001 0.00010 0.00000 0.00012 175 23 O 1S 0.00006 0.00001 -0.00009 0.00001 -0.00005 176 2S -0.00074 -0.00033 0.00210 -0.00022 0.00104 177 2PX 0.00204 0.00002 0.00158 0.00019 -0.00009 178 2PY 0.00381 0.00013 -0.00054 -0.00003 0.00250 179 2PZ 0.00340 0.00034 0.00171 0.00011 0.00143 180 3S -0.00345 -0.00173 0.00644 -0.00154 0.00072 181 3PX 0.00312 -0.00106 0.00193 0.00097 0.00053 182 3PY 0.00609 0.00064 -0.00101 0.00000 0.00098 183 3PZ 0.00952 0.00130 0.00254 -0.00137 0.00093 184 4XX -0.00015 0.00004 -0.00013 -0.00003 0.00000 185 4YY 0.00081 0.00000 -0.00007 0.00001 0.00013 186 4ZZ -0.00019 -0.00004 -0.00005 0.00003 -0.00003 187 4XY 0.00009 0.00000 0.00010 0.00000 0.00000 188 4XZ 0.00002 0.00000 -0.00005 0.00000 0.00000 189 4YZ 0.00027 0.00001 0.00010 0.00000 0.00012 116 117 118 119 120 116 4XZ 0.00101 117 4YZ 0.00000 0.00290 118 14 C 1S 0.00000 0.00000 2.05238 119 2S 0.00000 0.00000 -0.01288 0.32843 120 2PX 0.00005 0.00000 0.00000 0.00000 0.33726 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 123 3S -0.00008 -0.00001 -0.03564 0.23199 0.00000 124 3PX 0.00006 0.00000 0.00000 0.00000 0.05923 125 3PY 0.00001 -0.00002 0.00000 0.00000 0.00000 126 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 127 4XX 0.00001 0.00001 -0.00108 -0.00526 0.00000 128 4YY 0.00000 0.00000 -0.00115 -0.00445 0.00000 129 4ZZ 0.00000 0.00000 -0.00131 -0.00082 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 -0.00015 0.00000 134 2S 0.00000 0.00000 -0.00015 0.00383 0.00000 135 2PX 0.00005 0.00000 0.00000 0.00000 0.00168 136 2PY 0.00000 0.00000 -0.00107 0.02316 0.00000 137 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 138 3S -0.00008 -0.00001 0.00065 0.00394 0.00000 139 3PX 0.00006 0.00000 0.00000 0.00000 0.00264 140 3PY 0.00001 -0.00002 -0.00047 0.01326 0.00000 141 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 142 4XX 0.00001 0.00001 0.00000 -0.00031 0.00000 143 4YY 0.00000 0.00000 -0.00012 0.00293 0.00000 144 4ZZ 0.00000 0.00000 0.00000 -0.00026 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00074 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00017 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00003 0.00003 150 17 H 1S 0.00000 0.00000 -0.00188 0.03136 -0.00004 151 2S -0.00001 -0.00001 -0.00117 0.01371 -0.00014 152 18 H 1S 0.00000 0.00000 0.00000 -0.00012 0.00000 153 2S -0.00001 -0.00001 0.00014 -0.00213 0.00001 154 19 H 1S 0.00098 0.00000 0.00000 0.00000 0.00000 155 2S 0.00020 0.00000 0.00000 0.00014 0.00056 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00002 0.00000 0.00007 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00002 0.00001 -0.00032 -0.00003 160 22 O 1S -0.00001 -0.00006 0.00000 -0.00004 -0.00050 161 2S 0.00021 0.00116 -0.00001 0.00072 0.00953 162 2PX 0.00000 0.00135 -0.00022 0.01199 0.03582 163 2PY 0.00095 0.00243 -0.00003 0.00128 0.00483 164 2PZ -0.00001 -0.00005 -0.00004 0.00225 0.00952 165 3S 0.00008 0.00094 0.00085 -0.00726 0.01394 166 3PX -0.00002 0.00087 -0.00232 0.02364 0.03346 167 3PY 0.00059 0.00099 -0.00045 0.00404 0.00873 168 3PZ 0.00017 0.00099 -0.00034 0.00391 0.00961 169 4XX 0.00000 -0.00004 -0.00015 0.00220 0.00034 170 4YY 0.00014 0.00017 0.00000 -0.00001 0.00048 171 4ZZ 0.00000 0.00000 0.00000 -0.00019 -0.00037 172 4XY 0.00000 0.00005 -0.00006 0.00068 0.00142 173 4XZ 0.00000 0.00000 -0.00007 0.00073 0.00072 174 4YZ 0.00000 0.00001 -0.00001 0.00011 0.00036 175 23 O 1S -0.00001 -0.00006 0.00000 0.00000 0.00000 176 2S 0.00021 0.00116 0.00000 -0.00001 -0.00003 177 2PX 0.00000 0.00135 0.00000 -0.00002 0.00002 178 2PY 0.00095 0.00243 0.00000 -0.00008 -0.00007 179 2PZ -0.00001 -0.00005 0.00000 0.00000 0.00000 180 3S 0.00008 0.00094 -0.00001 -0.00031 -0.00071 181 3PX -0.00002 0.00087 0.00002 -0.00058 0.00017 182 3PY 0.00059 0.00099 0.00008 -0.00244 -0.00113 183 3PZ 0.00017 0.00099 0.00000 -0.00008 0.00008 184 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 185 4YY 0.00014 0.00017 0.00000 -0.00001 -0.00001 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00005 0.00000 0.00001 0.00001 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 121 122 123 124 125 121 2PY 0.40983 122 2PZ 0.00000 0.41113 123 3S 0.00000 0.00000 0.33644 124 3PX 0.00000 0.00000 0.00000 0.05439 125 3PY 0.09449 0.00000 0.00000 0.00000 0.08236 126 3PZ 0.00000 0.08799 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 -0.00728 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.00229 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00188 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S -0.00107 0.00000 0.00065 0.00000 -0.00047 134 2S 0.02316 0.00000 0.00394 0.00000 0.01326 135 2PX 0.00000 0.00000 0.00000 0.00264 0.00000 136 2PY 0.08375 0.00000 0.02972 0.00000 0.03163 137 2PZ 0.00000 0.00045 0.00000 0.00000 0.00000 138 3S 0.02972 0.00000 -0.01840 0.00000 0.00660 139 3PX 0.00000 0.00000 0.00000 0.00246 0.00000 140 3PY 0.03163 0.00000 0.00660 0.00000 0.00973 141 3PZ 0.00000 0.00312 0.00000 0.00000 0.00000 142 4XX -0.00104 0.00000 -0.00121 0.00000 -0.00223 143 4YY 0.00392 0.00000 0.00448 0.00000 0.00300 144 4ZZ -0.00070 0.00000 -0.00157 0.00000 -0.00148 145 4XY 0.00000 0.00000 0.00000 0.00037 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00112 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00005 0.00046 -0.00006 149 2S 0.00003 0.00023 -0.00018 0.00315 -0.00017 150 17 H 1S 0.01477 0.08604 0.04159 0.00017 0.00688 151 2S 0.00934 0.05351 0.02398 0.00009 0.00670 152 18 H 1S -0.00035 -0.00011 -0.00323 0.00000 -0.00290 153 2S -0.00507 -0.00152 -0.01203 0.00004 -0.00789 154 19 H 1S 0.00000 0.00000 0.00013 0.00007 -0.00002 155 2S 0.00001 0.00006 0.00115 -0.00004 0.00013 156 20 H 1S 0.00000 0.00000 0.00007 0.00001 -0.00004 157 2S 0.00000 0.00008 0.00150 0.00005 -0.00011 158 21 H 1S 0.00000 -0.00001 -0.00044 -0.00004 -0.00005 159 2S -0.00004 -0.00110 -0.00287 -0.00003 -0.00005 160 22 O 1S -0.00003 -0.00013 0.00147 0.00015 -0.00014 161 2S 0.00083 0.00249 -0.02196 -0.00333 0.00169 162 2PX 0.00496 0.01074 0.00932 0.00266 0.00105 163 2PY -0.00023 0.00093 0.00235 0.00038 0.00443 164 2PZ 0.00073 -0.00026 -0.00024 0.01050 0.00037 165 3S -0.00199 0.00462 -0.07273 -0.01068 0.00050 166 3PX 0.00693 0.01185 0.01574 0.00079 0.00149 167 3PY -0.00310 0.00188 0.00619 0.00117 0.00980 168 3PZ 0.00100 -0.00449 -0.00248 0.01735 0.00066 169 4XX 0.00087 0.00121 0.00259 -0.00030 0.00041 170 4YY 0.00000 0.00009 0.00056 0.00049 -0.00013 171 4ZZ 0.00016 -0.00005 0.00020 0.00030 0.00018 172 4XY 0.00044 0.00047 0.00029 0.00004 0.00044 173 4XZ 0.00012 0.00013 0.00018 0.00005 0.00002 174 4YZ 0.00013 -0.00001 0.00002 0.00014 0.00007 175 23 O 1S 0.00000 0.00000 -0.00009 0.00003 -0.00010 176 2S -0.00003 -0.00001 0.00146 -0.00034 0.00109 177 2PX -0.00012 0.00000 -0.00038 0.00013 -0.00128 178 2PY -0.00024 -0.00001 -0.00317 0.00078 -0.00424 179 2PZ -0.00004 0.00000 -0.00009 0.00014 -0.00041 180 3S 0.00113 -0.00045 0.00872 -0.00298 0.01038 181 3PX -0.00194 -0.00009 -0.00187 0.00019 -0.00378 182 3PY -0.00399 -0.00031 -0.01434 0.00221 -0.01191 183 3PZ -0.00067 -0.00009 -0.00047 0.00053 -0.00151 184 4XX -0.00003 0.00000 0.00002 0.00003 -0.00026 185 4YY -0.00005 0.00000 -0.00042 0.00008 -0.00055 186 4ZZ -0.00001 0.00000 -0.00005 0.00001 -0.00015 187 4XY 0.00009 0.00000 -0.00001 0.00002 0.00007 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00002 0.00000 0.00001 0.00002 0.00004 126 127 128 129 130 126 3PZ 0.06708 127 4XX 0.00000 0.00336 128 4YY 0.00000 -0.00031 0.00183 129 4ZZ 0.00000 -0.00046 -0.00012 0.00221 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00129 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 -0.00012 0.00000 0.00000 134 2S 0.00000 -0.00031 0.00293 -0.00026 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00074 136 2PY 0.00000 -0.00104 0.00392 -0.00070 0.00000 137 2PZ 0.00312 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 -0.00121 0.00448 -0.00157 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00037 140 3PY 0.00000 -0.00223 0.00300 -0.00148 0.00000 141 3PZ 0.00520 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00001 -0.00003 0.00000 0.00000 143 4YY 0.00000 -0.00003 0.00002 -0.00003 0.00000 144 4ZZ 0.00000 0.00000 -0.00003 0.00002 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 -0.00004 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00054 0.00000 0.00000 0.00000 0.00000 148 16 H 1S -0.00019 0.00000 0.00000 0.00000 0.00000 149 2S -0.00128 0.00010 0.00001 -0.00013 -0.00001 150 17 H 1S 0.04363 -0.00151 -0.00092 0.00638 0.00001 151 2S 0.03917 -0.00414 -0.00151 0.00674 0.00000 152 18 H 1S -0.00031 0.00000 0.00001 0.00000 0.00000 153 2S -0.00144 0.00025 -0.00025 0.00008 0.00000 154 19 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 155 2S 0.00058 -0.00005 0.00000 0.00001 0.00000 156 20 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 157 2S 0.00083 0.00000 0.00000 0.00000 0.00000 158 21 H 1S -0.00084 0.00000 0.00000 0.00000 0.00000 159 2S -0.00410 -0.00003 0.00002 0.00005 0.00000 160 22 O 1S 0.00029 -0.00009 0.00000 0.00001 -0.00003 161 2S -0.00347 0.00220 -0.00010 -0.00020 0.00070 162 2PX 0.00504 0.00078 -0.00049 0.00021 0.00088 163 2PY 0.00033 0.00101 0.00014 0.00000 0.00059 164 2PZ 0.00097 0.00336 -0.00012 0.00008 0.00031 165 3S -0.00775 0.00414 0.00024 -0.00130 0.00098 166 3PX 0.00682 0.00027 -0.00193 0.00141 0.00033 167 3PY 0.00074 0.00164 -0.00035 -0.00006 0.00123 168 3PZ 0.00199 0.00501 -0.00052 -0.00108 0.00014 169 4XX 0.00069 -0.00002 -0.00006 0.00002 0.00004 170 4YY 0.00018 0.00010 -0.00003 0.00000 0.00003 171 4ZZ -0.00030 -0.00011 0.00000 0.00002 0.00000 172 4XY 0.00008 0.00003 0.00001 -0.00002 -0.00002 173 4XZ 0.00028 0.00008 -0.00002 0.00000 0.00003 174 4YZ 0.00002 0.00009 0.00000 0.00000 -0.00002 175 23 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 176 2S 0.00012 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00027 0.00000 0.00000 0.00000 0.00001 178 2PY 0.00020 0.00000 0.00001 0.00000 0.00001 179 2PZ 0.00007 0.00000 0.00000 0.00000 0.00000 180 3S -0.00055 -0.00007 0.00008 0.00005 -0.00005 181 3PX 0.00075 0.00000 0.00002 0.00003 0.00010 182 3PY 0.00057 -0.00011 0.00013 0.00004 0.00010 183 3PZ 0.00032 0.00002 0.00001 -0.00001 0.00001 184 4XX 0.00005 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00004 0.00000 0.00000 0.00000 0.00001 186 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00003 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4XZ 0.00187 132 4YZ 0.00000 0.00104 133 15 C 1S 0.00000 0.00000 2.05238 134 2S 0.00000 0.00000 -0.01288 0.32843 135 2PX 0.00000 0.00000 0.00000 0.00000 0.33726 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00112 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 -0.03564 0.23199 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.05923 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00054 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 -0.00108 -0.00526 0.00000 143 4YY 0.00000 0.00000 -0.00115 -0.00445 0.00000 144 4ZZ 0.00000 0.00000 -0.00131 -0.00082 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 -0.00013 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S -0.00008 0.00000 0.00000 0.00003 0.00003 150 17 H 1S 0.00001 0.00214 0.00000 -0.00012 0.00000 151 2S 0.00001 0.00042 0.00014 -0.00213 0.00001 152 18 H 1S 0.00000 0.00006 -0.00188 0.03136 -0.00004 153 2S 0.00000 0.00028 -0.00117 0.01371 -0.00014 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00002 0.00000 0.00000 0.00014 0.00056 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00001 -0.00032 -0.00003 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 0.00000 0.00007 0.00001 160 22 O 1S -0.00005 -0.00001 0.00000 0.00000 0.00000 161 2S 0.00100 0.00015 0.00000 -0.00001 -0.00003 162 2PX 0.00342 0.00032 0.00000 -0.00002 0.00002 163 2PY 0.00034 0.00013 0.00000 -0.00008 -0.00007 164 2PZ -0.00006 0.00000 0.00000 0.00000 0.00000 165 3S 0.00102 0.00025 -0.00001 -0.00031 -0.00071 166 3PX 0.00169 0.00018 0.00002 -0.00058 0.00017 167 3PY 0.00027 0.00026 0.00008 -0.00244 -0.00113 168 3PZ 0.00094 0.00004 0.00000 -0.00008 0.00008 169 4XX 0.00007 0.00002 0.00000 0.00000 0.00000 170 4YY 0.00001 0.00001 0.00000 -0.00001 -0.00001 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00013 -0.00001 0.00000 0.00001 0.00001 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 -0.00004 -0.00050 176 2S 0.00000 0.00000 -0.00001 0.00072 0.00953 177 2PX 0.00000 0.00000 -0.00022 0.01199 0.03582 178 2PY 0.00000 0.00000 -0.00003 0.00128 0.00483 179 2PZ 0.00000 0.00000 -0.00004 0.00225 0.00952 180 3S -0.00001 0.00000 0.00085 -0.00726 0.01394 181 3PX 0.00000 0.00003 -0.00232 0.02364 0.03346 182 3PY -0.00001 0.00002 -0.00045 0.00404 0.00873 183 3PZ 0.00001 -0.00002 -0.00034 0.00391 0.00961 184 4XX 0.00000 0.00000 -0.00015 0.00220 0.00034 185 4YY 0.00000 0.00000 0.00000 -0.00001 0.00048 186 4ZZ 0.00000 0.00000 0.00000 -0.00019 -0.00037 187 4XY 0.00000 0.00000 -0.00006 0.00068 0.00142 188 4XZ 0.00000 0.00000 -0.00007 0.00073 0.00072 189 4YZ 0.00000 0.00000 -0.00001 0.00011 0.00036 136 137 138 139 140 136 2PY 0.40983 137 2PZ 0.00000 0.41113 138 3S 0.00000 0.00000 0.33644 139 3PX 0.00000 0.00000 0.00000 0.05439 140 3PY 0.09449 0.00000 0.00000 0.00000 0.08236 141 3PZ 0.00000 0.08799 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 -0.00728 0.00000 0.00000 143 4YY 0.00000 0.00000 -0.00229 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00188 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00005 0.00046 -0.00006 149 2S 0.00003 0.00023 -0.00018 0.00315 -0.00017 150 17 H 1S -0.00035 -0.00011 -0.00323 0.00000 -0.00290 151 2S -0.00507 -0.00152 -0.01203 0.00004 -0.00789 152 18 H 1S 0.01477 0.08604 0.04159 0.00017 0.00688 153 2S 0.00934 0.05351 0.02398 0.00009 0.00670 154 19 H 1S 0.00000 0.00000 0.00013 0.00007 -0.00002 155 2S 0.00001 0.00006 0.00115 -0.00004 0.00013 156 20 H 1S 0.00000 -0.00001 -0.00044 -0.00004 -0.00005 157 2S -0.00004 -0.00110 -0.00287 -0.00003 -0.00005 158 21 H 1S 0.00000 0.00000 0.00007 0.00001 -0.00004 159 2S 0.00000 0.00008 0.00150 0.00005 -0.00011 160 22 O 1S 0.00000 0.00000 -0.00009 0.00003 -0.00010 161 2S -0.00003 -0.00001 0.00146 -0.00034 0.00109 162 2PX -0.00012 0.00000 -0.00038 0.00013 -0.00128 163 2PY -0.00024 -0.00001 -0.00317 0.00078 -0.00424 164 2PZ -0.00004 0.00000 -0.00009 0.00014 -0.00041 165 3S 0.00113 -0.00045 0.00872 -0.00298 0.01038 166 3PX -0.00194 -0.00009 -0.00187 0.00019 -0.00378 167 3PY -0.00399 -0.00031 -0.01434 0.00221 -0.01191 168 3PZ -0.00067 -0.00009 -0.00047 0.00053 -0.00151 169 4XX -0.00003 0.00000 0.00002 0.00003 -0.00026 170 4YY -0.00005 0.00000 -0.00042 0.00008 -0.00055 171 4ZZ -0.00001 0.00000 -0.00005 0.00001 -0.00015 172 4XY 0.00009 0.00000 -0.00001 0.00002 0.00007 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00002 0.00000 0.00001 0.00002 0.00004 175 23 O 1S -0.00003 -0.00013 0.00147 0.00015 -0.00014 176 2S 0.00083 0.00249 -0.02196 -0.00333 0.00169 177 2PX 0.00496 0.01074 0.00932 0.00266 0.00105 178 2PY -0.00023 0.00093 0.00235 0.00038 0.00443 179 2PZ 0.00073 -0.00026 -0.00024 0.01050 0.00037 180 3S -0.00199 0.00462 -0.07273 -0.01068 0.00050 181 3PX 0.00693 0.01185 0.01574 0.00079 0.00149 182 3PY -0.00310 0.00188 0.00619 0.00117 0.00980 183 3PZ 0.00100 -0.00449 -0.00248 0.01735 0.00066 184 4XX 0.00087 0.00121 0.00259 -0.00030 0.00041 185 4YY 0.00000 0.00009 0.00056 0.00049 -0.00013 186 4ZZ 0.00016 -0.00005 0.00020 0.00030 0.00018 187 4XY 0.00044 0.00047 0.00029 0.00004 0.00044 188 4XZ 0.00012 0.00013 0.00018 0.00005 0.00002 189 4YZ 0.00013 -0.00001 0.00002 0.00014 0.00007 141 142 143 144 145 141 3PZ 0.06708 142 4XX 0.00000 0.00336 143 4YY 0.00000 -0.00031 0.00183 144 4ZZ 0.00000 -0.00046 -0.00012 0.00221 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00129 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S -0.00019 0.00000 0.00000 0.00000 0.00000 149 2S -0.00128 0.00010 0.00001 -0.00013 -0.00001 150 17 H 1S -0.00031 0.00000 0.00001 0.00000 0.00000 151 2S -0.00144 0.00025 -0.00025 0.00008 0.00000 152 18 H 1S 0.04363 -0.00151 -0.00092 0.00638 0.00001 153 2S 0.03917 -0.00414 -0.00151 0.00674 0.00000 154 19 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 155 2S 0.00058 -0.00005 0.00000 0.00001 0.00000 156 20 H 1S -0.00084 0.00000 0.00000 0.00000 0.00000 157 2S -0.00410 -0.00003 0.00002 0.00005 0.00000 158 21 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 159 2S 0.00083 0.00000 0.00000 0.00000 0.00000 160 22 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 161 2S 0.00012 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00027 0.00000 0.00000 0.00000 0.00001 163 2PY 0.00020 0.00000 0.00001 0.00000 0.00001 164 2PZ 0.00007 0.00000 0.00000 0.00000 0.00000 165 3S -0.00055 -0.00007 0.00008 0.00005 -0.00005 166 3PX 0.00075 0.00000 0.00002 0.00003 0.00010 167 3PY 0.00057 -0.00011 0.00013 0.00004 0.00010 168 3PZ 0.00032 0.00002 0.00001 -0.00001 0.00001 169 4XX 0.00005 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00004 0.00000 0.00000 0.00000 0.00001 171 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00003 0.00000 0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00029 -0.00009 0.00000 0.00001 -0.00003 176 2S -0.00347 0.00220 -0.00010 -0.00020 0.00070 177 2PX 0.00504 0.00078 -0.00049 0.00021 0.00088 178 2PY 0.00033 0.00101 0.00014 0.00000 0.00059 179 2PZ 0.00097 0.00336 -0.00012 0.00008 0.00031 180 3S -0.00775 0.00414 0.00024 -0.00130 0.00098 181 3PX 0.00682 0.00027 -0.00193 0.00141 0.00033 182 3PY 0.00074 0.00164 -0.00035 -0.00006 0.00123 183 3PZ 0.00199 0.00501 -0.00052 -0.00108 0.00014 184 4XX 0.00069 -0.00002 -0.00006 0.00002 0.00004 185 4YY 0.00018 0.00010 -0.00003 0.00000 0.00003 186 4ZZ -0.00030 -0.00011 0.00000 0.00002 0.00000 187 4XY 0.00008 0.00003 0.00001 -0.00002 -0.00002 188 4XZ 0.00028 0.00008 -0.00002 0.00000 0.00003 189 4YZ 0.00002 0.00009 0.00000 0.00000 -0.00002 146 147 148 149 150 146 4XZ 0.00187 147 4YZ 0.00000 0.00104 148 16 H 1S 0.00000 0.00000 0.22505 149 2S -0.00008 0.00000 0.12838 0.21948 150 17 H 1S 0.00000 0.00006 0.00000 -0.00001 0.22184 151 2S 0.00000 0.00028 -0.00001 -0.00058 0.11518 152 18 H 1S 0.00001 0.00214 0.00000 -0.00001 -0.00003 153 2S 0.00001 0.00042 -0.00001 -0.00058 -0.00109 154 19 H 1S 0.00000 0.00000 -0.00073 -0.01325 0.00000 155 2S 0.00002 0.00000 -0.01173 -0.04757 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00037 0.00000 157 2S -0.00001 0.00000 -0.00013 -0.00004 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00037 0.00000 159 2S 0.00000 0.00000 -0.00013 -0.00004 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00003 0.00000 161 2S 0.00000 0.00000 -0.00004 -0.00040 -0.00007 162 2PX 0.00000 0.00000 0.00002 0.00081 0.00000 163 2PY 0.00000 0.00000 -0.00003 -0.00088 0.00000 164 2PZ 0.00000 0.00000 -0.00027 -0.00828 -0.00026 165 3S -0.00001 0.00000 -0.00177 -0.00421 -0.00277 166 3PX 0.00000 0.00003 0.00055 0.00396 0.00091 167 3PY -0.00001 0.00002 -0.00058 -0.00298 -0.00001 168 3PZ 0.00001 -0.00002 -0.00660 -0.03298 -0.00535 169 4XX 0.00000 0.00000 -0.00001 -0.00028 0.00002 170 4YY 0.00000 0.00000 0.00000 -0.00010 0.00000 171 4ZZ 0.00000 0.00000 0.00008 0.00065 0.00009 172 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 173 4XZ 0.00000 0.00000 0.00002 0.00007 0.00009 174 4YZ 0.00000 0.00000 0.00002 -0.00019 0.00000 175 23 O 1S -0.00005 -0.00001 0.00000 0.00003 0.00000 176 2S 0.00100 0.00015 -0.00004 -0.00040 0.00000 177 2PX 0.00342 0.00032 0.00002 0.00081 0.00000 178 2PY 0.00034 0.00013 -0.00003 -0.00088 0.00000 179 2PZ -0.00006 0.00000 -0.00027 -0.00828 0.00000 180 3S 0.00102 0.00025 -0.00177 -0.00421 0.00002 181 3PX 0.00169 0.00018 0.00055 0.00396 0.00002 182 3PY 0.00027 0.00026 -0.00058 -0.00298 0.00004 183 3PZ 0.00094 0.00004 -0.00660 -0.03298 0.00000 184 4XX 0.00007 0.00002 -0.00001 -0.00028 0.00000 185 4YY 0.00001 0.00001 0.00000 -0.00010 0.00000 186 4ZZ 0.00000 0.00000 0.00008 0.00065 0.00000 187 4XY 0.00013 -0.00001 0.00000 0.00001 0.00000 188 4XZ 0.00000 0.00000 0.00002 0.00007 0.00000 189 4YZ 0.00000 0.00000 0.00002 -0.00019 0.00000 151 152 153 154 155 151 2S 0.16287 152 18 H 1S -0.00109 0.22184 153 2S -0.00382 0.11518 0.16287 154 19 H 1S 0.00001 0.00000 0.00001 0.22416 155 2S 0.00024 0.00000 0.00024 0.11528 0.16260 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00004 0.00001 0.00024 0.00000 0.00011 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00024 0.00000 -0.00004 0.00000 0.00011 160 22 O 1S 0.00014 0.00000 0.00000 0.00000 0.00008 161 2S -0.00204 0.00000 0.00004 -0.00007 -0.00144 162 2PX 0.00031 0.00000 0.00008 -0.00022 -0.00474 163 2PY -0.00001 0.00000 0.00015 -0.00004 -0.00110 164 2PZ -0.00569 0.00000 -0.00002 0.00002 0.00071 165 3S -0.01119 0.00002 0.00061 -0.00192 -0.00377 166 3PX 0.00434 0.00002 0.00058 -0.00462 -0.01771 167 3PY 0.00001 0.00004 0.00133 -0.00032 -0.00270 168 3PZ -0.02173 0.00000 -0.00013 0.00062 0.00321 169 4XX -0.00002 0.00000 0.00001 0.00012 0.00088 170 4YY 0.00002 0.00000 0.00002 0.00000 -0.00030 171 4ZZ 0.00063 0.00000 -0.00002 -0.00001 -0.00025 172 4XY 0.00000 0.00000 0.00000 0.00004 -0.00003 173 4XZ 0.00011 0.00000 -0.00001 0.00000 -0.00001 174 4YZ 0.00001 0.00000 -0.00001 0.00000 0.00001 175 23 O 1S 0.00000 0.00000 0.00014 0.00000 0.00008 176 2S 0.00004 -0.00007 -0.00204 -0.00007 -0.00144 177 2PX 0.00008 0.00000 0.00031 -0.00022 -0.00474 178 2PY 0.00015 0.00000 -0.00001 -0.00004 -0.00110 179 2PZ -0.00002 -0.00026 -0.00569 0.00002 0.00071 180 3S 0.00061 -0.00277 -0.01119 -0.00192 -0.00377 181 3PX 0.00058 0.00091 0.00434 -0.00462 -0.01771 182 3PY 0.00133 -0.00001 0.00001 -0.00032 -0.00270 183 3PZ -0.00013 -0.00535 -0.02173 0.00062 0.00321 184 4XX 0.00001 0.00002 -0.00002 0.00012 0.00088 185 4YY 0.00002 0.00000 0.00002 0.00000 -0.00030 186 4ZZ -0.00002 0.00009 0.00063 -0.00001 -0.00025 187 4XY 0.00000 0.00000 0.00000 0.00004 -0.00003 188 4XZ -0.00001 0.00009 0.00011 0.00000 -0.00001 189 4YZ -0.00001 0.00000 0.00001 0.00000 0.00001 156 157 158 159 160 156 20 H 1S 0.21467 157 2S 0.10883 0.15510 158 21 H 1S -0.00003 -0.00143 0.21467 159 2S -0.00143 -0.00711 0.10883 0.15510 160 22 O 1S 0.00000 0.00000 0.00000 -0.00001 2.07575 161 2S 0.00000 0.00000 0.00000 0.00011 -0.04131 162 2PX 0.00000 -0.00001 0.00000 0.00027 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 164 2PZ 0.00000 -0.00002 0.00000 0.00088 0.00000 165 3S 0.00000 -0.00004 0.00000 0.00143 -0.04183 166 3PX 0.00000 -0.00023 0.00003 0.00203 0.00000 167 3PY 0.00000 0.00013 0.00000 0.00004 0.00000 168 3PZ 0.00000 -0.00023 -0.00016 0.00485 0.00000 169 4XX 0.00000 0.00000 0.00000 -0.00002 -0.00054 170 4YY 0.00000 0.00000 0.00000 -0.00006 -0.00042 171 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00042 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 176 2S 0.00000 0.00011 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00027 0.00000 -0.00001 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00088 0.00000 -0.00002 0.00000 180 3S 0.00000 0.00143 0.00000 -0.00004 -0.00002 181 3PX 0.00003 0.00203 0.00000 -0.00023 0.00000 182 3PY 0.00000 0.00004 0.00000 0.00013 0.00003 183 3PZ -0.00016 0.00485 0.00000 -0.00023 0.00000 184 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00006 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00003 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 2S 0.49705 162 2PX 0.00000 0.60707 163 2PY 0.00000 0.00000 0.66105 164 2PZ 0.00000 0.00000 0.00000 0.76255 165 3S 0.45750 0.00000 0.00000 0.00000 0.78392 166 3PX 0.00000 0.18553 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21356 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.25779 0.00000 169 4XX -0.00060 0.00000 0.00000 0.00000 -0.00173 170 4YY -0.00479 0.00000 0.00000 0.00000 -0.01357 171 4ZZ -0.00476 0.00000 0.00000 0.00000 -0.00710 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00041 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00010 0.00000 -0.00125 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00041 0.00000 -0.00125 0.00000 0.00715 181 3PX 0.00000 -0.00014 0.00000 0.00000 0.00000 182 3PY -0.00072 0.00000 -0.00638 0.00000 -0.00601 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00032 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.23653 167 3PY 0.00000 0.27757 168 3PZ 0.00000 0.00000 0.35367 169 4XX 0.00000 0.00000 0.00000 0.00107 170 4YY 0.00000 0.00000 0.00000 -0.00009 0.00280 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00072 0.00000 0.00000 0.00000 177 2PX -0.00014 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00638 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00601 0.00000 -0.00003 -0.00032 181 3PX -0.00120 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02571 0.00000 -0.00009 0.00006 183 3PZ 0.00000 0.00000 0.00028 0.00000 0.00000 184 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 187 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00072 172 4XY 0.00000 0.00151 173 4XZ 0.00000 0.00000 0.00050 174 4YZ 0.00000 0.00000 0.00000 0.00134 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07575 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04131 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04183 181 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 182 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00042 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49705 177 2PX 0.00000 0.60707 178 2PY 0.00000 0.00000 0.66105 179 2PZ 0.00000 0.00000 0.00000 0.76255 180 3S 0.45750 0.00000 0.00000 0.00000 0.78392 181 3PX 0.00000 0.18553 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21356 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.25779 0.00000 184 4XX -0.00060 0.00000 0.00000 0.00000 -0.00173 185 4YY -0.00479 0.00000 0.00000 0.00000 -0.01357 186 4ZZ -0.00476 0.00000 0.00000 0.00000 -0.00710 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23653 182 3PY 0.00000 0.27757 183 3PZ 0.00000 0.00000 0.35367 184 4XX 0.00000 0.00000 0.00000 0.00107 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00280 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00072 187 4XY 0.00000 0.00151 188 4XZ 0.00000 0.00000 0.00050 189 4YZ 0.00000 0.00000 0.00000 0.00134 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68835 4 2PY 0.76739 5 2PZ 0.60150 6 3S 0.52873 7 3PX 0.24981 8 3PY 0.19742 9 3PZ 0.37916 10 4XX 0.00054 11 4YY 0.00282 12 4ZZ -0.01855 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00742 16 2 C 1S 1.99207 17 2S 0.70481 18 2PX 0.68835 19 2PY 0.76739 20 2PZ 0.60150 21 3S 0.52873 22 3PX 0.24981 23 3PY 0.19742 24 3PZ 0.37916 25 4XX 0.00054 26 4YY 0.00282 27 4ZZ -0.01855 28 4XY 0.01249 29 4XZ 0.00419 30 4YZ 0.00742 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68967 34 2PY 0.72279 35 2PZ 0.68571 36 3S 0.59376 37 3PX 0.22732 38 3PY 0.29307 39 3PZ 0.23821 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00443 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99223 47 2S 0.68035 48 2PX 0.72679 49 2PY 0.68425 50 2PZ 0.68605 51 3S 0.59554 52 3PX 0.33937 53 3PY 0.27158 54 3PZ 0.27921 55 4XX 0.00594 56 4YY -0.00231 57 4ZZ -0.00198 58 4XY 0.00707 59 4XZ 0.00964 60 4YZ 0.00715 61 5 C 1S 1.99223 62 2S 0.68035 63 2PX 0.72679 64 2PY 0.68425 65 2PZ 0.68605 66 3S 0.59554 67 3PX 0.33937 68 3PY 0.27158 69 3PZ 0.27921 70 4XX 0.00594 71 4YY -0.00231 72 4ZZ -0.00198 73 4XY 0.00707 74 4XZ 0.00964 75 4YZ 0.00715 76 6 C 1S 1.99295 77 2S 0.68124 78 2PX 0.68967 79 2PY 0.72279 80 2PZ 0.68571 81 3S 0.59376 82 3PX 0.22732 83 3PY 0.29307 84 3PZ 0.23821 85 4XX -0.00487 86 4YY 0.01098 87 4ZZ -0.00443 88 4XY 0.00600 89 4XZ 0.01053 90 4YZ 0.00589 91 7 H 1S 0.53036 92 2S 0.33893 93 8 H 1S 0.53036 94 2S 0.33893 95 9 H 1S 0.53498 96 2S 0.33526 97 10 H 1S 0.53166 98 2S 0.32674 99 11 H 1S 0.53166 100 2S 0.32674 101 12 H 1S 0.53498 102 2S 0.33526 103 13 C 1S 1.99196 104 2S 0.70812 105 2PX 0.72355 106 2PY 0.54054 107 2PZ 0.72443 108 3S 0.44564 109 3PX 0.23851 110 3PY 0.10400 111 3PZ 0.23899 112 4XX 0.01352 113 4YY 0.00481 114 4ZZ 0.01367 115 4XY 0.01892 116 4XZ 0.00673 117 4YZ 0.02046 118 14 C 1S 1.99263 119 2S 0.69812 120 2PX 0.60448 121 2PY 0.70700 122 2PZ 0.71237 123 3S 0.48222 124 3PX 0.13464 125 3PY 0.23685 126 3PZ 0.25908 127 4XX 0.00561 128 4YY -0.00071 129 4ZZ 0.00763 130 4XY 0.01051 131 4XZ 0.01487 132 4YZ 0.00796 133 15 C 1S 1.99263 134 2S 0.69812 135 2PX 0.60448 136 2PY 0.70700 137 2PZ 0.71237 138 3S 0.48222 139 3PX 0.13464 140 3PY 0.23685 141 3PZ 0.25908 142 4XX 0.00561 143 4YY -0.00071 144 4ZZ 0.00763 145 4XY 0.01051 146 4XZ 0.01487 147 4YZ 0.00796 148 16 H 1S 0.54355 149 2S 0.33668 150 17 H 1S 0.53954 151 2S 0.31928 152 18 H 1S 0.53954 153 2S 0.31928 154 19 H 1S 0.54161 155 2S 0.31444 156 20 H 1S 0.53029 157 2S 0.31908 158 21 H 1S 0.53029 159 2S 0.31908 160 22 O 1S 1.99233 161 2S 0.89298 162 2PX 0.89259 163 2PY 0.95947 164 2PZ 1.06550 165 3S 1.02010 166 3PX 0.48936 167 3PY 0.56362 168 3PZ 0.62272 169 4XX 0.00514 170 4YY -0.00267 171 4ZZ -0.00986 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89298 177 2PX 0.89259 178 2PY 0.95947 179 2PZ 1.06550 180 3S 1.02010 181 3PX 0.48936 182 3PY 0.56362 183 3PZ 0.62272 184 4XX 0.00514 185 4YY -0.00267 186 4ZZ -0.00986 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978389 0.654529 -0.051470 -0.033382 -0.025707 0.345801 2 C 0.654529 4.978389 0.345801 -0.025707 -0.033382 -0.051470 3 C -0.051470 0.345801 5.070717 0.345631 -0.039855 0.009569 4 C -0.033382 -0.025707 0.345631 5.086309 0.357700 -0.039855 5 C -0.025707 -0.033382 -0.039855 0.357700 5.086309 0.345631 6 C 0.345801 -0.051470 0.009569 -0.039855 0.345631 5.070717 7 H 0.366286 -0.047075 0.005508 -0.000176 0.003487 -0.041999 8 H -0.047075 0.366286 -0.041999 0.003487 -0.000176 0.005508 9 H 0.006781 -0.035312 0.370077 -0.040582 0.005163 -0.000012 10 H 0.002124 -0.004803 -0.030477 0.368599 -0.030339 0.001614 11 H -0.004803 0.002124 0.001614 -0.030339 0.368599 -0.030477 12 H -0.035312 0.006781 -0.000012 0.005163 -0.040582 0.370077 13 C -0.000127 -0.000127 0.001064 0.000598 0.000598 0.001064 14 C -0.033698 -0.017414 -0.048226 -0.024572 -0.025779 0.347101 15 C -0.017414 -0.033698 0.347101 -0.025779 -0.024572 -0.048226 16 H -0.000110 -0.000110 0.002683 -0.001132 -0.001132 0.002683 17 H 0.002433 0.001586 0.003268 0.000110 0.006122 -0.063453 18 H 0.001586 0.002433 -0.063453 0.006122 0.000110 0.003268 19 H 0.000015 0.000015 -0.000425 0.000148 0.000148 -0.000425 20 H 0.000880 0.005136 -0.033527 0.362093 -0.032822 0.001505 21 H 0.005136 0.000880 0.001505 -0.032822 0.362093 -0.033527 22 O 0.002475 0.000847 -0.001099 0.000880 -0.001622 -0.045183 23 O 0.000847 0.002475 -0.045183 -0.001622 0.000880 -0.001099 7 8 9 10 11 12 1 C 0.366286 -0.047075 0.006781 0.002124 -0.004803 -0.035312 2 C -0.047075 0.366286 -0.035312 -0.004803 0.002124 0.006781 3 C 0.005508 -0.041999 0.370077 -0.030477 0.001614 -0.000012 4 C -0.000176 0.003487 -0.040582 0.368599 -0.030339 0.005163 5 C 0.003487 -0.000176 0.005163 -0.030339 0.368599 -0.040582 6 C -0.041999 0.005508 -0.000012 0.001614 -0.030477 0.370077 7 H 0.593008 -0.006583 -0.000131 -0.000003 0.000493 -0.005887 8 H -0.006583 0.593008 -0.005887 0.000493 -0.000003 -0.000131 9 H -0.000131 -0.005887 0.610156 -0.002394 -0.000145 0.000000 10 H -0.000003 0.000493 -0.002394 0.591213 -0.010653 -0.000145 11 H 0.000493 -0.000003 -0.000145 -0.010653 0.591213 -0.002393 12 H -0.005887 -0.000131 0.000000 -0.000145 -0.002393 0.610156 13 C 0.000001 0.000001 -0.000361 0.000016 0.000016 -0.000361 14 C 0.002219 0.000008 0.005517 0.000200 0.004508 -0.036976 15 C 0.000008 0.002219 -0.036976 0.004508 0.000200 0.005517 16 H 0.000000 0.000000 0.000073 0.000022 0.000022 0.000073 17 H 0.000335 0.000010 -0.000168 0.000008 -0.000159 -0.004992 18 H 0.000010 0.000335 -0.004992 -0.000159 0.000008 -0.000168 19 H 0.000000 0.000000 -0.000002 -0.000002 -0.000002 -0.000002 20 H 0.000019 -0.000181 -0.001201 -0.035728 0.004165 -0.000134 21 H -0.000181 0.000019 -0.000134 0.004165 -0.035728 -0.001201 22 O -0.000051 0.000003 -0.000074 -0.000019 0.000157 0.000842 23 O 0.000003 -0.000051 0.000842 0.000157 -0.000019 -0.000074 13 14 15 16 17 18 1 C -0.000127 -0.033698 -0.017414 -0.000110 0.002433 0.001586 2 C -0.000127 -0.017414 -0.033698 -0.000110 0.001586 0.002433 3 C 0.001064 -0.048226 0.347101 0.002683 0.003268 -0.063453 4 C 0.000598 -0.024572 -0.025779 -0.001132 0.000110 0.006122 5 C 0.000598 -0.025779 -0.024572 -0.001132 0.006122 0.000110 6 C 0.001064 0.347101 -0.048226 0.002683 -0.063453 0.003268 7 H 0.000001 0.002219 0.000008 0.000000 0.000335 0.000010 8 H 0.000001 0.000008 0.002219 0.000000 0.000010 0.000335 9 H -0.000361 0.005517 -0.036976 0.000073 -0.000168 -0.004992 10 H 0.000016 0.000200 0.004508 0.000022 0.000008 -0.000159 11 H 0.000016 0.004508 0.000200 0.000022 -0.000159 0.000008 12 H -0.000361 -0.036976 0.005517 0.000073 -0.004992 -0.000168 13 C 4.642491 -0.057815 -0.057815 0.352738 0.005700 0.005700 14 C -0.057815 4.895971 0.330841 0.002000 0.375349 -0.036488 15 C -0.057815 0.330841 4.895971 0.002000 -0.036488 0.375349 16 H 0.352738 0.002000 0.002000 0.701301 -0.000609 -0.000609 17 H 0.005700 0.375349 -0.036488 -0.000609 0.615081 -0.006021 18 H 0.005700 -0.036488 0.375349 -0.000609 -0.006021 0.615081 19 H 0.373250 0.002840 0.002840 -0.073288 0.000245 0.000245 20 H -0.000483 0.002525 -0.009886 0.000188 -0.000040 0.000254 21 H -0.000483 -0.009886 0.002525 0.000188 0.000254 -0.000040 22 O 0.264093 0.227065 -0.032028 -0.053377 -0.042450 0.002698 23 O 0.264093 -0.032028 0.227065 -0.053377 0.002698 -0.042450 19 20 21 22 23 1 C 0.000015 0.000880 0.005136 0.002475 0.000847 2 C 0.000015 0.005136 0.000880 0.000847 0.002475 3 C -0.000425 -0.033527 0.001505 -0.001099 -0.045183 4 C 0.000148 0.362093 -0.032822 0.000880 -0.001622 5 C 0.000148 -0.032822 0.362093 -0.001622 0.000880 6 C -0.000425 0.001505 -0.033527 -0.045183 -0.001099 7 H 0.000000 0.000019 -0.000181 -0.000051 0.000003 8 H 0.000000 -0.000181 0.000019 0.000003 -0.000051 9 H -0.000002 -0.001201 -0.000134 -0.000074 0.000842 10 H -0.000002 -0.035728 0.004165 -0.000019 0.000157 11 H -0.000002 0.004165 -0.035728 0.000157 -0.000019 12 H -0.000002 -0.000134 -0.001201 0.000842 -0.000074 13 C 0.373250 -0.000483 -0.000483 0.264093 0.264093 14 C 0.002840 0.002525 -0.009886 0.227065 -0.032028 15 C 0.002840 -0.009886 0.002525 -0.032028 0.227065 16 H -0.073288 0.000188 0.000188 -0.053377 -0.053377 17 H 0.000245 -0.000040 0.000254 -0.042450 0.002698 18 H 0.000245 0.000254 -0.000040 0.002698 -0.042450 19 H 0.617308 0.000120 0.000120 -0.033547 -0.033547 20 H 0.000120 0.587429 -0.010007 -0.000388 0.009451 21 H 0.000120 -0.010007 0.587429 0.009451 -0.000388 22 O -0.033547 -0.000388 0.009451 8.257499 -0.048481 23 O -0.033547 0.009451 -0.000388 -0.048481 8.257499 Mulliken charges: 1 1 C -0.118181 2 C -0.118181 3 C -0.148814 4 C -0.280872 5 C -0.280871 6 C -0.148814 7 H 0.130709 8 H 0.130709 9 H 0.129764 10 H 0.141603 11 H 0.141603 12 H 0.129764 13 C 0.206151 14 C 0.126737 15 C 0.126737 16 H 0.119773 17 H 0.141180 18 H 0.141180 19 H 0.143946 20 H 0.150631 21 H 0.150631 22 O -0.507692 23 O -0.507692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012528 2 C 0.012528 3 C -0.019050 4 C 0.011362 5 C 0.011363 6 C -0.019050 13 C 0.469870 14 C 0.267917 15 C 0.267917 22 O -0.507692 23 O -0.507692 APT charges: 1 1 C -0.029063 2 C -0.029063 3 C 0.045519 4 C 0.072426 5 C 0.072426 6 C 0.045519 7 H 0.006832 8 H 0.006832 9 H -0.046276 10 H -0.039055 11 H -0.039055 12 H -0.046276 13 C 0.840223 14 C 0.439949 15 C 0.439949 16 H -0.105253 17 H -0.066578 18 H -0.066577 19 H -0.075421 20 H -0.023108 21 H -0.023107 22 O -0.690422 23 O -0.690422 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022231 2 C -0.022231 3 C -0.000757 4 C 0.010264 5 C 0.010264 6 C -0.000757 13 C 0.659549 14 C 0.373371 15 C 0.373372 22 O -0.690422 23 O -0.690422 Electronic spatial extent (au): = 1323.7873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3918 Y= 0.0000 Z= 0.1113 Tot= 1.3962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4548 YY= -66.6844 ZZ= -63.5008 XY= 0.0000 XZ= -2.2596 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4252 YY= -1.8044 ZZ= 1.3792 XY= 0.0000 XZ= -2.2596 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0787 YYY= 0.0000 ZZZ= -2.8454 XYY= 8.7964 XXY= 0.0000 XXZ= 1.6122 XZZ= -5.9677 YZZ= 0.0000 YYZ= -2.2157 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4155 YYYY= -446.1864 ZZZZ= -383.2932 XXXY= 0.0001 XXXZ= -18.3768 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7260 ZZZY= 0.0000 XXYY= -234.1484 XXZZ= -209.5680 YYZZ= -135.8174 XXYZ= 0.0000 YYXZ= -4.1045 ZZXY= 0.0000 N-N= 6.768630948613D+02 E-N=-2.518919293909D+03 KE= 4.960159104113D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151868 29.025960 2 O -19.151864 29.025942 3 O -10.276343 15.888577 4 O -10.237931 15.886699 5 O -10.237747 15.895165 6 O -10.192113 15.895088 7 O -10.192085 15.885739 8 O -10.185276 15.874783 9 O -10.184434 15.888907 10 O -10.182565 15.882782 11 O -10.182382 15.889136 12 O -1.082094 2.272802 13 O -0.991865 2.735882 14 O -0.862655 1.369826 15 O -0.752330 1.585626 16 O -0.749531 1.504876 17 O -0.741179 1.508572 18 O -0.641647 1.710590 19 O -0.618425 1.580705 20 O -0.592224 1.504926 21 O -0.587782 1.481420 22 O -0.527919 1.019465 23 O -0.509601 1.090774 24 O -0.497671 1.537293 25 O -0.485239 1.472803 26 O -0.448401 1.147874 27 O -0.437924 1.530355 28 O -0.433305 1.391361 29 O -0.405290 1.380347 30 O -0.405017 1.341620 31 O -0.394977 1.177363 32 O -0.386036 1.201150 33 O -0.376013 1.489394 34 O -0.351894 1.595631 35 O -0.336024 2.231319 36 O -0.323661 1.653739 37 O -0.307095 1.458048 38 O -0.299914 1.564454 39 O -0.262141 2.081611 40 O -0.261325 1.600523 41 O -0.237762 1.748825 42 V 0.012026 1.420231 43 V 0.081312 0.928732 44 V 0.101556 1.055328 45 V 0.109084 0.991258 46 V 0.130753 1.878172 47 V 0.135958 1.148803 48 V 0.140701 1.553111 49 V 0.144970 1.063343 50 V 0.154705 1.194234 51 V 0.171902 1.350686 52 V 0.173260 1.566531 53 V 0.176148 1.276466 54 V 0.201949 1.734196 55 V 0.205323 1.205638 56 V 0.210608 1.595761 57 V 0.220324 1.669290 58 V 0.223704 1.688258 59 V 0.227625 1.185878 60 V 0.239952 1.565184 61 V 0.246708 1.892402 62 V 0.255256 1.660672 63 V 0.280603 1.671717 64 V 0.317106 2.497753 65 V 0.345329 1.893841 66 V 0.398535 2.188006 67 V 0.422388 2.114236 68 V 0.487704 1.683481 69 V 0.500243 1.875505 70 V 0.516276 1.797658 71 V 0.538517 1.936068 72 V 0.551921 2.648132 73 V 0.555066 2.023333 74 V 0.564238 2.297646 75 V 0.595828 2.315315 76 V 0.595945 2.436809 77 V 0.611351 2.341798 78 V 0.622481 2.206301 79 V 0.635293 2.521516 80 V 0.640686 2.283600 81 V 0.667168 2.360168 82 V 0.675193 2.460817 83 V 0.678741 2.701864 84 V 0.710890 2.371053 85 V 0.711447 2.257877 86 V 0.768197 2.208602 87 V 0.784705 2.153945 88 V 0.807901 2.692800 89 V 0.811040 2.248466 90 V 0.825109 2.395558 91 V 0.831619 2.609946 92 V 0.845358 2.781317 93 V 0.848332 2.795774 94 V 0.852546 2.492061 95 V 0.864635 2.688428 96 V 0.867545 2.607057 97 V 0.880287 2.586219 98 V 0.899097 2.533470 99 V 0.916046 2.689499 100 V 0.920770 2.403056 101 V 0.933902 2.519119 102 V 0.940847 2.863649 103 V 0.948592 2.797785 104 V 0.963696 2.539150 105 V 1.026920 2.599342 106 V 1.031835 2.802058 107 V 1.087910 2.313188 108 V 1.106457 2.872814 109 V 1.112263 3.112556 110 V 1.160208 2.386314 111 V 1.174725 2.557518 112 V 1.198125 2.562646 113 V 1.213627 2.288391 114 V 1.256122 2.482656 115 V 1.304639 2.609478 116 V 1.330258 2.550496 117 V 1.373166 2.938721 118 V 1.392215 2.867695 119 V 1.485062 2.626474 120 V 1.489114 2.678622 121 V 1.532472 2.725970 122 V 1.583431 2.743560 123 V 1.609173 2.759398 124 V 1.626435 2.899218 125 V 1.638758 2.834822 126 V 1.671293 2.897601 127 V 1.699207 2.985459 128 V 1.712333 3.009058 129 V 1.743364 2.988812 130 V 1.766110 3.037280 131 V 1.771589 3.108016 132 V 1.781072 3.047402 133 V 1.835698 3.347783 134 V 1.837351 3.057659 135 V 1.871340 3.326614 136 V 1.905995 3.274059 137 V 1.925603 3.387078 138 V 1.932710 3.290475 139 V 1.996948 3.539810 140 V 2.010703 3.861263 141 V 2.014893 3.693466 142 V 2.021913 3.390845 143 V 2.051570 3.636894 144 V 2.056780 3.503262 145 V 2.072808 3.515891 146 V 2.096537 3.527803 147 V 2.125014 3.542431 148 V 2.129870 3.630655 149 V 2.187531 3.452632 150 V 2.210556 3.741712 151 V 2.216067 3.872521 152 V 2.244317 3.804847 153 V 2.262802 3.674954 154 V 2.310522 3.760569 155 V 2.366519 3.767609 156 V 2.373332 3.814523 157 V 2.391390 3.785647 158 V 2.412183 3.733447 159 V 2.441128 4.009450 160 V 2.462971 3.893099 161 V 2.468318 3.931967 162 V 2.488410 3.944737 163 V 2.544832 3.988385 164 V 2.572707 4.036513 165 V 2.623518 4.312563 166 V 2.670038 4.163142 167 V 2.676461 4.200094 168 V 2.695440 4.183589 169 V 2.706836 4.236217 170 V 2.727072 4.238438 171 V 2.777317 4.474803 172 V 2.820866 4.339585 173 V 2.825696 4.374249 174 V 2.869037 4.648091 175 V 2.898804 4.625998 176 V 2.926867 4.663879 177 V 2.990797 4.591310 178 V 3.155622 5.126503 179 V 4.018320 10.852874 180 V 4.174604 10.154191 181 V 4.214252 10.610196 182 V 4.268145 10.215406 183 V 4.274234 10.388375 184 V 4.414637 10.638592 185 V 4.428137 10.559171 186 V 4.560246 10.555384 187 V 4.564701 10.636765 188 V 4.712877 11.132801 189 V 5.031583 12.108079 Total kinetic energy from orbitals= 4.960159104113D+02 Exact polarizability: 96.202 0.000 87.405 -6.492 0.000 78.990 Approx polarizability: 131.458 0.000 142.589 -10.746 0.000 114.209 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 --- -8.0187 -0.0003 0.0008 0.0012 1.0860 5.1377 Low frequencies --- 109.8095 161.1194 236.5046 Diagonal vibrational polarizability: 12.0349695 3.4801486 9.7009197 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.8043 161.1183 236.5037 Red. masses -- 5.2667 2.3078 4.1915 Frc consts -- 0.0374 0.0353 0.1381 IR Inten -- 0.0531 7.8303 4.4715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 3 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 5 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 6 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 7 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 8 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 9 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 10 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 11 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 12 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 14 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 15 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 16 1 0.00 -0.42 0.00 0.66 0.00 0.13 0.03 0.00 -0.11 17 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 18 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 19 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 20 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 21 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 22 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 23 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 4 5 6 A A A Frequencies -- 250.2059 349.9195 367.0305 Red. masses -- 1.8132 2.4548 4.5041 Frc consts -- 0.0669 0.1771 0.3575 IR Inten -- 0.0733 1.3613 0.0500 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 0.08 0.00 0.13 0.03 0.17 0.01 2 6 -0.01 0.03 -0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 3 6 0.00 0.01 0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 4 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 5 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 6 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 7 1 0.03 0.03 0.04 0.26 0.00 0.48 0.08 0.24 0.02 8 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 9 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 10 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 11 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 12 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 13 6 0.00 -0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 14 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 15 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 16 1 0.00 0.03 0.00 -0.06 0.00 0.01 0.00 0.04 0.00 17 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 18 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 19 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 20 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 21 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 22 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 23 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 0.08 7 8 9 A A A Frequencies -- 397.2823 489.2300 584.4372 Red. masses -- 4.5433 4.1548 4.1208 Frc consts -- 0.4225 0.5859 0.8293 IR Inten -- 0.4102 1.9241 0.3574 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 2 6 -0.14 -0.02 -0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 3 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 4 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 5 6 0.03 -0.16 0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 6 6 0.10 -0.04 0.10 0.17 0.02 0.00 -0.19 0.09 0.02 7 1 0.26 0.01 0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 8 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 9 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 0.09 0.10 0.12 10 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 11 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 12 1 0.02 -0.04 -0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 13 6 0.00 0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 14 6 0.09 0.09 0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 15 6 -0.09 0.09 -0.04 -0.02 0.00 0.11 0.09 0.03 0.00 16 1 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 17 1 0.18 0.07 0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 18 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 19 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 20 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 21 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 22 8 0.08 0.09 -0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 23 8 -0.08 0.09 0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 10 11 12 A A A Frequencies -- 621.0971 638.8227 717.0494 Red. masses -- 3.7246 5.9237 1.5324 Frc consts -- 0.8465 1.4243 0.4642 IR Inten -- 0.3774 4.0509 37.2628 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.06 0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 2 6 -0.16 -0.06 -0.14 -0.14 0.01 0.07 0.04 0.00 0.12 3 6 -0.02 -0.03 0.13 0.03 0.30 -0.01 0.02 0.03 0.02 4 6 -0.01 0.11 0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 5 6 0.01 0.11 -0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 6 6 0.02 -0.03 -0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 7 1 0.31 0.02 0.33 0.03 0.19 0.13 -0.30 0.02 -0.59 8 1 -0.31 0.02 -0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.59 9 1 -0.02 -0.03 -0.05 0.10 0.29 -0.04 0.03 0.03 0.03 10 1 -0.07 0.09 0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 11 1 0.07 0.09 -0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 12 1 0.02 -0.03 0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 13 6 0.00 0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 14 6 -0.05 -0.05 -0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 15 6 0.05 -0.05 0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 16 1 0.00 0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 17 1 -0.20 0.07 -0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 18 1 0.20 0.07 0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 19 1 0.00 0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 20 1 -0.07 0.04 0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 21 1 0.07 0.04 -0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 22 8 -0.04 -0.02 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 23 8 0.04 -0.02 -0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 743.5848 793.6678 797.2857 Red. masses -- 9.8965 5.1400 3.9067 Frc consts -- 3.2240 1.9076 1.4631 IR Inten -- 0.2161 5.0689 0.0254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 2 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 3 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 4 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 5 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 6 6 -0.04 0.04 -0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 7 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 0.16 0.15 0.10 8 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 9 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 0.20 0.20 -0.04 10 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 11 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 12 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 13 6 -0.18 0.00 0.16 0.00 -0.05 0.00 -0.05 0.00 0.04 14 6 0.12 0.17 0.00 -0.02 0.20 0.15 -0.03 -0.11 -0.18 15 6 0.12 -0.17 0.00 0.02 0.20 -0.15 -0.03 0.11 -0.18 16 1 -0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 0.05 17 1 0.03 0.05 0.05 0.00 0.16 0.18 -0.17 -0.25 -0.13 18 1 0.03 -0.05 0.05 0.00 0.16 -0.18 -0.17 0.25 -0.13 19 1 -0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 20 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 21 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 22 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 23 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 16 17 18 A A A Frequencies -- 832.7615 835.2352 870.3561 Red. masses -- 1.5247 2.6294 2.1885 Frc consts -- 0.6230 1.0808 0.9768 IR Inten -- 7.4393 4.5569 7.1174 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 2 6 0.06 0.01 -0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 3 6 -0.02 0.05 -0.02 0.00 0.11 -0.03 -0.04 0.03 -0.10 4 6 -0.10 0.05 0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 5 6 -0.10 -0.05 0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 6 6 -0.02 -0.05 -0.02 0.00 0.11 0.03 -0.04 -0.03 -0.10 7 1 0.07 -0.01 -0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 8 1 0.07 0.01 -0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 9 1 0.00 0.05 -0.07 -0.03 0.11 -0.14 -0.19 0.02 -0.38 10 1 0.23 -0.28 -0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 11 1 0.23 0.28 -0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 12 1 0.00 -0.05 -0.07 0.03 0.11 0.14 -0.19 -0.02 -0.38 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 14 6 0.02 0.00 0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 15 6 0.02 0.00 0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 16 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 17 1 -0.01 0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 18 1 -0.01 -0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 19 1 0.00 0.00 -0.01 0.00 -0.10 0.00 0.02 0.00 0.00 20 1 0.19 0.34 0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.04 21 1 0.19 -0.34 0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.04 22 8 -0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 23 8 -0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 19 20 21 A A A Frequencies -- 952.0629 962.8319 964.1648 Red. masses -- 2.2861 2.4484 1.3991 Frc consts -- 1.2209 1.3373 0.7663 IR Inten -- 16.0871 0.2333 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.07 0.14 -0.04 -0.07 -0.09 0.00 -0.07 2 6 0.07 -0.02 -0.07 0.14 0.04 -0.07 0.09 0.00 0.07 3 6 -0.08 0.05 -0.02 -0.13 0.11 0.05 -0.03 -0.01 0.01 4 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 5 6 0.05 -0.01 0.02 0.01 0.08 -0.01 0.04 0.01 0.02 6 6 0.08 0.05 0.02 -0.13 -0.11 0.05 0.03 -0.01 -0.01 7 1 -0.35 -0.21 -0.19 0.14 -0.05 -0.10 0.20 -0.08 0.62 8 1 0.35 -0.21 0.19 0.14 0.05 -0.10 -0.20 -0.08 -0.62 9 1 -0.24 0.05 -0.02 -0.41 0.12 0.24 -0.10 0.00 0.04 10 1 0.04 0.00 -0.17 -0.08 0.07 0.04 0.05 0.02 -0.15 11 1 -0.04 0.00 0.17 -0.08 -0.07 0.04 -0.05 0.02 0.15 12 1 0.24 0.05 0.02 -0.41 -0.12 0.24 0.10 0.00 -0.04 13 6 0.00 0.16 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 14 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.02 15 6 -0.01 0.00 0.12 -0.02 0.01 0.01 0.02 0.01 0.02 16 1 0.00 0.08 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 17 1 0.08 0.18 -0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 18 1 -0.08 0.18 0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 19 1 0.00 0.27 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 20 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 21 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 22 8 0.01 -0.07 0.00 0.01 0.02 0.01 0.01 0.00 0.00 23 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.0070 999.5232 1025.0216 Red. masses -- 2.7002 4.8886 4.5651 Frc consts -- 1.5499 2.8775 2.8259 IR Inten -- 37.2019 15.8550 10.7078 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.11 0.01 0.01 0.02 0.09 -0.09 -0.05 2 6 -0.06 -0.02 0.11 0.01 -0.01 0.02 -0.09 -0.09 0.05 3 6 0.05 0.08 -0.04 0.03 -0.01 -0.01 -0.04 0.25 -0.01 4 6 0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 5 6 -0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 6 6 -0.05 0.08 0.04 0.03 0.01 -0.01 0.04 0.25 0.01 7 1 0.29 0.11 0.16 -0.04 -0.04 -0.02 0.07 -0.13 -0.05 8 1 -0.29 0.11 -0.16 -0.04 0.04 -0.02 -0.07 -0.13 0.05 9 1 0.20 0.08 -0.12 0.29 -0.02 0.03 -0.11 0.25 -0.14 10 1 -0.08 -0.07 0.23 0.00 -0.06 0.03 -0.01 -0.10 -0.08 11 1 0.08 -0.07 -0.23 0.00 0.06 0.03 0.01 -0.10 0.08 12 1 -0.20 0.08 0.12 0.29 0.02 0.03 0.11 0.25 0.14 13 6 0.00 0.21 0.00 0.25 0.00 -0.21 0.00 -0.14 0.00 14 6 0.09 -0.05 -0.04 -0.25 -0.09 0.12 -0.14 -0.09 -0.11 15 6 -0.09 -0.05 0.04 -0.25 0.09 0.12 0.14 -0.09 0.11 16 1 0.00 0.13 0.00 0.21 0.00 -0.21 0.00 -0.13 0.00 17 1 0.27 -0.01 -0.06 -0.33 -0.06 0.10 -0.30 -0.20 -0.07 18 1 -0.27 -0.01 0.06 -0.33 0.06 0.10 0.30 -0.20 0.07 19 1 0.00 0.30 0.00 0.26 0.00 -0.25 0.00 -0.30 0.00 20 1 -0.04 -0.06 -0.21 0.01 0.07 -0.01 0.02 -0.14 -0.04 21 1 0.04 -0.06 0.21 0.01 -0.07 -0.01 -0.02 -0.14 0.04 22 8 0.03 -0.08 -0.02 0.05 0.15 -0.01 0.01 0.09 0.01 23 8 -0.03 -0.08 0.02 0.05 -0.15 -0.01 -0.01 0.09 -0.01 25 26 27 A A A Frequencies -- 1029.9031 1052.1848 1066.5608 Red. masses -- 2.4727 2.1508 3.1723 Frc consts -- 1.5453 1.4029 2.1262 IR Inten -- 8.2174 1.1226 11.0147 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.03 0.00 -0.04 0.03 -0.04 -0.02 -0.02 2 6 0.04 0.01 -0.03 0.00 -0.04 -0.03 0.04 -0.02 0.02 3 6 -0.08 -0.05 0.07 -0.01 0.05 0.17 -0.10 0.00 -0.02 4 6 0.01 0.18 -0.06 0.02 0.02 -0.07 0.12 0.00 0.01 5 6 0.01 -0.18 -0.06 -0.02 0.02 0.07 -0.12 0.00 -0.01 6 6 -0.08 0.05 0.07 0.01 0.05 -0.17 0.10 0.00 0.02 7 1 -0.06 -0.20 0.06 -0.10 -0.18 0.05 -0.10 -0.17 0.11 8 1 -0.06 0.20 0.06 0.10 -0.18 -0.05 0.10 -0.17 -0.11 9 1 -0.05 -0.04 0.00 -0.02 0.06 0.54 -0.35 0.01 0.00 10 1 -0.01 0.36 -0.14 -0.01 0.12 -0.09 -0.12 0.06 0.33 11 1 -0.01 -0.36 -0.14 0.01 0.12 0.09 0.12 0.06 -0.33 12 1 -0.05 0.04 0.00 0.02 0.06 -0.54 0.35 0.01 0.00 13 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 14 6 0.05 -0.10 0.01 0.06 -0.05 0.07 0.17 0.04 -0.07 15 6 0.05 0.10 0.01 -0.06 -0.05 -0.07 -0.17 0.04 0.07 16 1 -0.04 0.00 0.01 0.00 0.07 0.00 0.00 0.11 0.00 17 1 0.12 -0.41 0.13 0.09 -0.17 0.12 -0.01 0.05 -0.06 18 1 0.12 0.41 0.13 -0.09 -0.17 -0.12 0.01 0.05 0.06 19 1 0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 0.07 0.00 20 1 -0.03 0.15 -0.10 0.02 0.11 -0.14 -0.07 -0.08 -0.30 21 1 -0.03 -0.15 -0.10 -0.02 0.11 0.14 0.07 -0.08 0.30 22 8 -0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 0.04 0.07 23 8 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 0.04 -0.07 28 29 30 A A A Frequencies -- 1092.4712 1117.5193 1137.7055 Red. masses -- 2.8523 2.7872 2.2101 Frc consts -- 2.0057 2.0508 1.6855 IR Inten -- 24.1524 12.2473 132.4435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 -0.01 -0.01 2 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 0.01 -0.01 3 6 0.06 0.03 0.16 0.09 0.01 0.01 -0.02 0.01 0.01 4 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 -0.01 5 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 -0.01 6 6 0.06 -0.03 0.16 -0.09 0.01 -0.01 -0.02 -0.01 0.01 7 1 0.18 0.17 0.05 0.03 0.08 -0.01 -0.13 -0.26 0.07 8 1 0.18 -0.17 0.05 -0.03 0.08 0.01 -0.13 0.26 0.07 9 1 -0.26 0.04 0.24 0.40 0.00 0.04 0.29 0.01 0.15 10 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 -0.02 0.13 -0.06 11 1 0.02 0.11 0.08 -0.10 -0.12 0.27 -0.02 -0.13 -0.06 12 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 0.29 -0.01 0.15 13 6 -0.02 0.00 -0.01 0.00 -0.09 0.00 -0.07 0.00 0.19 14 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 -0.08 -0.04 0.02 15 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 -0.08 0.04 0.02 16 1 0.10 0.00 -0.03 0.00 0.11 0.00 -0.41 0.00 0.22 17 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 -0.02 0.27 -0.11 18 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 -0.02 -0.27 -0.11 19 1 -0.03 0.00 0.07 0.00 0.05 0.00 0.05 0.00 -0.24 20 1 0.04 0.34 -0.21 0.07 0.09 0.27 -0.01 -0.06 0.06 21 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 -0.01 0.06 0.06 22 8 0.04 -0.02 0.00 -0.07 0.04 0.05 0.09 -0.03 -0.09 23 8 0.04 0.02 0.00 0.07 0.04 -0.05 0.09 0.03 -0.09 31 32 33 A A A Frequencies -- 1154.9522 1169.3613 1190.9410 Red. masses -- 1.2844 1.0803 2.0074 Frc consts -- 1.0094 0.8703 1.6775 IR Inten -- 24.6299 7.9170 111.7220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 2 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 3 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 0.02 0.01 0.02 4 6 0.00 -0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 6 6 -0.01 0.02 -0.03 -0.01 0.02 -0.02 0.02 -0.01 0.02 7 1 0.22 0.43 -0.14 0.16 0.30 -0.08 -0.05 -0.10 0.04 8 1 0.22 -0.43 -0.14 0.16 -0.30 -0.08 -0.05 0.10 0.04 9 1 -0.24 -0.02 -0.02 0.15 -0.02 0.32 0.00 0.01 0.09 10 1 0.00 -0.06 0.04 0.01 0.34 -0.25 0.01 0.05 -0.04 11 1 0.00 0.06 0.04 0.01 -0.34 -0.25 0.01 -0.05 -0.04 12 1 -0.24 0.02 -0.02 0.15 0.02 0.32 0.00 -0.01 0.09 13 6 0.02 0.00 0.09 -0.01 0.00 -0.03 0.21 0.00 0.04 14 6 -0.02 -0.04 0.03 0.02 -0.01 0.00 0.05 0.05 -0.04 15 6 -0.02 0.04 0.03 0.02 0.01 0.00 0.05 -0.05 -0.04 16 1 -0.28 0.00 0.12 0.09 0.00 -0.04 -0.49 0.00 0.13 17 1 0.04 -0.23 0.11 -0.06 0.23 -0.10 -0.07 0.18 -0.08 18 1 0.04 0.23 0.11 -0.06 -0.23 -0.10 -0.07 -0.18 -0.08 19 1 0.11 0.00 -0.26 -0.04 0.00 0.09 0.36 0.00 -0.62 20 1 0.01 0.11 -0.08 -0.01 0.01 0.02 0.00 0.04 -0.03 21 1 0.01 -0.11 -0.08 -0.01 -0.01 0.02 0.00 -0.04 -0.03 22 8 0.02 -0.01 -0.04 -0.01 0.01 0.01 -0.11 0.00 0.02 23 8 0.02 0.01 -0.04 -0.01 -0.01 0.01 -0.11 0.00 0.02 34 35 36 A A A Frequencies -- 1208.3381 1218.8049 1268.6801 Red. masses -- 1.2845 1.0611 1.1825 Frc consts -- 1.1050 0.9287 1.1214 IR Inten -- 3.2411 0.0078 0.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 2 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 3 6 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 4 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 5 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 6 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 0.01 7 1 -0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 8 1 -0.13 0.21 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 9 1 -0.20 0.03 0.31 0.00 0.00 -0.04 0.34 -0.01 0.06 10 1 0.01 -0.02 0.05 -0.01 -0.01 0.01 -0.04 0.39 -0.10 11 1 0.01 0.02 0.05 0.01 -0.01 -0.01 0.04 0.39 0.10 12 1 -0.20 -0.03 0.31 0.00 0.00 0.04 -0.34 -0.01 -0.06 13 6 -0.02 0.00 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 14 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 15 6 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 16 1 0.05 0.00 -0.02 0.00 0.69 0.00 0.00 0.01 0.00 17 1 -0.06 0.05 -0.02 -0.02 0.07 -0.03 -0.05 -0.15 0.03 18 1 -0.06 -0.05 -0.02 0.02 0.07 0.03 0.05 -0.15 -0.03 19 1 -0.03 0.00 0.05 0.00 -0.71 0.00 0.00 -0.03 0.00 20 1 0.02 0.40 -0.34 0.00 0.00 0.01 -0.04 -0.40 0.13 21 1 0.02 -0.40 -0.34 0.00 0.00 -0.01 0.04 -0.40 -0.13 22 8 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1834 1303.4109 1326.1116 Red. masses -- 1.4866 1.6387 1.2615 Frc consts -- 1.4557 1.6402 1.3071 IR Inten -- 2.9714 0.6002 0.2680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 0.02 -0.03 0.00 2 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.00 3 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 0.08 0.01 -0.01 4 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 0.01 0.01 0.01 5 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 -0.01 0.01 -0.01 6 6 0.11 -0.02 -0.02 0.02 0.00 0.11 -0.08 0.01 0.01 7 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 0.11 0.13 -0.05 8 1 -0.08 0.14 0.07 -0.04 0.04 0.02 -0.11 0.13 0.05 9 1 -0.27 0.03 0.08 -0.04 0.02 0.53 -0.33 0.02 0.14 10 1 0.03 0.30 -0.31 0.03 0.09 -0.05 0.00 0.21 -0.11 11 1 0.03 -0.30 -0.31 -0.03 0.09 0.05 0.00 0.21 0.11 12 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 0.33 0.02 -0.14 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 -0.01 -0.03 0.02 15 6 -0.02 -0.06 0.02 0.05 0.02 0.06 0.01 -0.03 -0.02 16 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 17 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 0.33 0.26 -0.10 18 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 -0.33 0.26 0.10 19 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 20 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 -0.01 -0.22 0.15 21 1 0.00 0.10 0.15 0.02 0.27 0.17 0.01 -0.22 -0.15 22 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.02 23 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 40 41 42 A A A Frequencies -- 1338.1452 1348.2225 1372.8675 Red. masses -- 1.3023 1.3191 1.6614 Frc consts -- 1.3739 1.4127 1.8449 IR Inten -- 0.6895 0.0025 0.3832 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 2 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 3 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 4 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 5 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 6 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 7 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 8 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 9 1 0.34 0.00 0.04 0.13 0.00 0.35 0.47 0.04 0.00 10 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 11 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 12 1 -0.34 0.00 -0.04 -0.13 0.00 -0.35 0.47 -0.04 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 15 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 16 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 17 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.19 18 1 -0.13 0.43 0.17 0.07 0.14 0.06 -0.06 0.34 0.19 19 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 20 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.19 21 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.19 22 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 23 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 43 44 45 A A A Frequencies -- 1379.7454 1394.5651 1397.3718 Red. masses -- 1.2493 1.4845 1.3177 Frc consts -- 1.4012 1.7011 1.5159 IR Inten -- 8.3883 0.2917 1.3987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 0.01 0.01 -0.01 2 6 0.00 0.01 0.00 0.07 -0.03 -0.04 0.01 -0.01 -0.01 3 6 0.02 0.03 0.02 -0.07 0.01 0.06 -0.01 0.00 0.08 4 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 -0.06 0.01 5 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 0.06 0.01 6 6 0.02 -0.03 0.02 0.07 0.01 -0.06 -0.01 0.00 0.08 7 1 0.00 -0.02 0.00 0.10 0.25 -0.05 0.02 0.02 0.00 8 1 0.00 0.02 0.00 -0.10 0.25 0.05 0.02 -0.02 0.00 9 1 -0.03 0.03 -0.22 0.12 0.00 -0.19 -0.08 -0.01 -0.43 10 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 0.03 0.11 -0.15 11 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 0.03 -0.11 -0.15 12 1 -0.03 -0.03 -0.22 -0.12 0.00 0.19 -0.08 0.01 -0.43 13 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 14 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 0.03 -0.05 0.00 15 6 -0.06 0.02 -0.01 0.06 0.02 0.02 0.03 0.05 0.00 16 1 0.00 0.00 0.00 0.00 -0.18 0.00 -0.01 0.00 0.00 17 1 0.57 0.06 -0.04 0.51 -0.13 0.05 -0.42 0.14 -0.09 18 1 0.57 -0.06 -0.04 -0.51 -0.13 -0.05 -0.42 -0.14 -0.09 19 1 0.02 0.00 -0.03 0.00 -0.21 0.00 -0.02 0.00 0.03 20 1 0.01 0.13 -0.10 0.01 0.10 -0.10 -0.01 0.14 -0.19 21 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 -0.01 -0.14 -0.19 22 8 -0.01 0.02 0.02 -0.02 0.01 0.03 0.01 0.00 -0.01 23 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1410.6341 1457.4250 1523.2217 Red. masses -- 1.4996 1.2772 1.0745 Frc consts -- 1.7582 1.5984 1.4688 IR Inten -- 0.5730 9.1637 1.1277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 4 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 5 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 6 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 7 1 0.20 0.42 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 8 1 -0.20 0.42 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 9 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 0.01 -0.01 10 1 0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 -0.24 -0.28 11 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 -0.24 0.28 12 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 0.01 0.01 13 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 14 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 15 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 17 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 -0.01 0.00 0.00 18 1 0.35 0.20 0.07 -0.18 0.08 0.03 0.01 0.00 0.00 19 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 20 1 0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 -0.32 21 1 -0.01 0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 0.32 22 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9811 1589.9108 1688.6651 Red. masses -- 1.0979 1.0941 5.7206 Frc consts -- 1.5361 1.6294 9.6113 IR Inten -- 6.4688 4.8506 1.0674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 4 6 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 -0.01 0.01 5 6 0.00 0.04 -0.05 0.00 -0.01 0.01 0.00 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 9 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 0.13 10 1 -0.32 0.24 0.27 0.05 -0.04 -0.05 0.04 0.00 -0.05 11 1 -0.32 -0.24 0.27 0.05 0.04 -0.05 0.04 0.00 -0.05 12 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 13 6 -0.01 0.00 0.01 -0.07 0.00 0.05 0.00 0.00 0.00 14 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 15 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 16 1 0.11 0.00 -0.02 0.70 0.00 -0.07 0.00 0.00 0.00 17 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.03 0.00 18 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 0.03 0.00 19 1 0.02 0.00 -0.11 0.13 0.00 -0.67 0.00 0.00 0.00 20 1 0.29 0.26 0.31 -0.05 -0.05 -0.04 -0.04 -0.01 -0.06 21 1 0.29 -0.26 0.31 -0.05 0.05 -0.04 -0.04 0.01 -0.06 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2985.1729 3066.3867 3070.4617 Red. masses -- 1.0697 1.0608 1.0961 Frc consts -- 5.6161 5.8765 6.0886 IR Inten -- 101.3537 16.4469 88.4380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 10 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 0.03 0.01 0.02 11 1 0.00 0.00 0.00 0.40 -0.17 0.26 0.03 -0.01 0.02 12 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 16 1 0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 0.17 17 1 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 -0.05 -0.12 18 1 0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 0.05 -0.12 19 1 -0.19 0.00 -0.07 0.00 0.00 0.00 0.93 0.00 0.24 20 1 0.01 0.00 -0.01 0.40 -0.16 -0.19 -0.01 0.00 0.00 21 1 0.01 0.00 -0.01 -0.40 -0.16 0.19 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4741 3076.0685 3087.0973 Red. masses -- 1.0872 1.0626 1.0869 Frc consts -- 6.0510 5.9239 6.1031 IR Inten -- 1.6957 33.6742 75.7626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 5 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 6 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 10 1 -0.06 -0.03 -0.04 0.38 0.16 0.24 0.09 0.04 0.06 11 1 0.06 -0.03 0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 12 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 13 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 15 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 1 -0.01 0.26 0.64 0.00 -0.02 -0.04 -0.01 0.23 0.57 18 1 0.01 0.26 -0.64 0.00 0.02 -0.04 -0.01 -0.23 0.57 19 1 0.00 0.00 0.00 -0.06 0.00 -0.02 0.15 0.00 0.04 20 1 0.06 -0.02 -0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 21 1 -0.06 -0.02 0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.6635 3099.5102 3100.2281 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1316 6.2638 6.1595 IR Inten -- 81.5079 0.1321 5.7351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 5 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 6 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 7 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.02 8 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 9 1 0.02 0.68 -0.01 0.00 0.02 0.00 0.02 0.60 -0.01 10 1 0.05 0.02 0.03 0.37 0.17 0.25 0.09 0.04 0.06 11 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 0.09 -0.04 0.06 12 1 -0.02 0.68 0.01 0.00 0.02 0.00 0.02 -0.60 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.05 0.13 0.00 0.00 0.00 0.00 -0.12 -0.29 18 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.29 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 20 1 -0.07 0.03 0.04 0.43 -0.18 -0.22 -0.11 0.04 0.05 21 1 0.07 0.03 -0.04 -0.43 -0.18 0.22 -0.11 -0.04 0.05 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3118.9254 3183.1455 3205.4349 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3377 6.4812 6.6692 IR Inten -- 41.3907 8.3792 31.6202 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 2 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 8 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 9 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 10 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 18 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 19 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.361001528.070011667.54666 X 0.99994 0.00000 -0.01115 Y 0.00000 1.00000 0.00000 Z 0.01115 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.05668 0.05194 Rotational constants (GHZ): 2.01117 1.18106 1.08227 Zero-point vibrational energy 525851.2 (Joules/Mol) 125.68145 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.98 231.81 340.28 359.99 503.46 (Kelvin) 528.07 571.60 703.89 840.87 893.62 919.12 1031.67 1069.85 1141.91 1147.11 1198.16 1201.72 1252.25 1369.80 1385.30 1387.22 1420.08 1438.09 1474.78 1481.80 1513.86 1534.54 1571.82 1607.86 1636.90 1661.72 1682.45 1713.50 1738.53 1753.59 1825.35 1854.85 1875.32 1907.98 1925.29 1939.79 1975.25 1985.14 2006.47 2010.50 2029.59 2096.91 2191.57 2217.13 2287.52 2429.61 4294.99 4411.84 4417.70 4422.04 4425.77 4441.64 4453.96 4459.50 4460.53 4487.43 4579.83 4611.90 Zero-point correction= 0.200286 (Hartree/Particle) Thermal correction to Energy= 0.208328 Thermal correction to Enthalpy= 0.209272 Thermal correction to Gibbs Free Energy= 0.167573 Sum of electronic and zero-point Energies= -500.384594 Sum of electronic and thermal Energies= -500.376552 Sum of electronic and thermal Enthalpies= -500.375608 Sum of electronic and thermal Free Energies= -500.417307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.728 33.758 87.762 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.950 27.796 17.579 Vibration 1 0.606 1.941 3.272 Vibration 2 0.622 1.890 2.537 Vibration 3 0.655 1.785 1.829 Vibration 4 0.663 1.762 1.729 Vibration 5 0.727 1.575 1.167 Vibration 6 0.740 1.540 1.092 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.835067D-77 -77.078279 -177.479296 Total V=0 0.111367D+16 15.046756 34.646436 Vib (Bot) 0.209267D-90 -90.679299 -208.796801 Vib (Bot) 1 0.186532D+01 0.270754 0.623433 Vib (Bot) 2 0.125433D+01 0.098413 0.226603 Vib (Bot) 3 0.830394D+00 -0.080716 -0.185855 Vib (Bot) 4 0.779968D+00 -0.107923 -0.248502 Vib (Bot) 5 0.527290D+00 -0.277950 -0.640004 Vib (Bot) 6 0.497035D+00 -0.303613 -0.699094 Vib (Bot) 7 0.449530D+00 -0.347242 -0.799553 Vib (Bot) 8 0.339140D+00 -0.469621 -1.081343 Vib (Bot) 9 0.259574D+00 -0.585740 -1.348715 Vib (V=0) 0.279085D+02 1.445736 3.328930 Vib (V=0) 1 0.243117D+01 0.385816 0.888373 Vib (V=0) 2 0.185031D+01 0.267246 0.615356 Vib (V=0) 3 0.146931D+01 0.167112 0.384790 Vib (V=0) 4 0.142647D+01 0.154263 0.355204 Vib (V=0) 5 0.122666D+01 0.088724 0.204295 Vib (V=0) 6 0.120501D+01 0.080992 0.186491 Vib (V=0) 7 0.117237D+01 0.069063 0.159025 Vib (V=0) 8 0.110417D+01 0.043034 0.099090 Vib (V=0) 9 0.106336D+01 0.026682 0.061437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541303D+06 5.733441 13.201735 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008395 0.000031505 -0.000011166 2 6 -0.000008378 -0.000031488 -0.000011117 3 6 -0.000004453 -0.000018977 0.000038767 4 6 0.000000257 -0.000024982 0.000029083 5 6 0.000000312 0.000025037 0.000029077 6 6 -0.000004554 0.000019079 0.000038836 7 1 -0.000007592 -0.000002823 0.000000266 8 1 -0.000007582 0.000002816 0.000000263 9 1 -0.000000764 0.000024087 0.000000593 10 1 -0.000000998 -0.000002611 -0.000005441 11 1 -0.000001017 0.000002600 -0.000005451 12 1 -0.000000788 -0.000024069 0.000000660 13 6 -0.000118584 -0.000000165 -0.000252712 14 6 -0.000142225 0.000017300 -0.000063543 15 6 -0.000142149 -0.000017501 -0.000063207 16 1 -0.000016210 0.000000024 -0.000002826 17 1 0.000078501 0.000001600 0.000023070 18 1 0.000078468 -0.000001576 0.000023057 19 1 -0.000010224 0.000000025 0.000031268 20 1 -0.000011978 0.000001338 -0.000010285 21 1 -0.000011974 -0.000001415 -0.000010321 22 8 0.000170266 -0.000145032 0.000110740 23 8 0.000170060 0.000145229 0.000110391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252712 RMS 0.000063382 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000175835 RMS 0.000027514 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00337 0.00351 0.00384 0.01035 0.01352 Eigenvalues --- 0.01987 0.02284 0.02451 0.02764 0.03440 Eigenvalues --- 0.03853 0.04036 0.04109 0.04339 0.04517 Eigenvalues --- 0.04586 0.04917 0.05682 0.06114 0.06571 Eigenvalues --- 0.06857 0.06870 0.07967 0.08251 0.08574 Eigenvalues --- 0.08623 0.08874 0.09556 0.09872 0.10192 Eigenvalues --- 0.10736 0.11119 0.11237 0.11533 0.12611 Eigenvalues --- 0.17426 0.18019 0.19614 0.19856 0.22188 Eigenvalues --- 0.23013 0.23864 0.24777 0.25540 0.26838 Eigenvalues --- 0.27096 0.29631 0.30020 0.31774 0.32110 Eigenvalues --- 0.33356 0.33483 0.33690 0.33884 0.33932 Eigenvalues --- 0.34030 0.34179 0.34439 0.35088 0.35944 Eigenvalues --- 0.36040 0.39412 0.53349 Angle between quadratic step and forces= 53.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021426 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00003 0.00000 0.00005 0.00005 2.53139 R2 2.86192 0.00002 0.00000 0.00008 0.00008 2.86200 R3 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R4 2.86192 0.00002 0.00000 0.00008 0.00008 2.86200 R5 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R6 2.93683 0.00001 0.00000 0.00004 0.00004 2.93687 R7 2.06754 -0.00002 0.00000 -0.00007 -0.00007 2.06746 R8 2.93141 0.00005 0.00000 0.00004 0.00004 2.93146 R9 2.93744 0.00001 0.00000 0.00008 0.00008 2.93752 R10 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R11 2.06897 -0.00001 0.00000 -0.00005 -0.00005 2.06892 R12 2.93683 0.00001 0.00000 0.00004 0.00004 2.93687 R13 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R14 2.06897 -0.00001 0.00000 -0.00005 -0.00005 2.06892 R15 2.06754 -0.00002 0.00000 -0.00007 -0.00007 2.06746 R16 2.93141 0.00005 0.00000 0.00004 0.00004 2.93146 R17 2.08335 0.00000 0.00000 0.00010 0.00010 2.08345 R18 2.07263 -0.00002 0.00000 0.00000 0.00000 2.07263 R19 2.67000 -0.00018 0.00000 -0.00064 -0.00064 2.66936 R20 2.67000 -0.00018 0.00000 -0.00064 -0.00064 2.66936 R21 2.93812 0.00000 0.00000 0.00010 0.00010 2.93822 R22 2.06805 -0.00002 0.00000 -0.00010 -0.00010 2.06795 R23 2.69810 0.00008 0.00000 0.00043 0.00043 2.69854 R24 2.06805 -0.00002 0.00000 -0.00010 -0.00010 2.06795 R25 2.69810 0.00008 0.00000 0.00043 0.00043 2.69854 A1 1.99684 -0.00001 0.00000 -0.00001 -0.00001 1.99683 A2 2.16229 0.00000 0.00000 -0.00004 -0.00004 2.16225 A3 2.12396 0.00001 0.00000 0.00005 0.00005 2.12401 A4 1.99684 -0.00001 0.00000 -0.00001 -0.00001 1.99683 A5 2.16229 0.00000 0.00000 -0.00004 -0.00004 2.16225 A6 2.12396 0.00001 0.00000 0.00005 0.00005 2.12401 A7 1.88609 0.00000 0.00000 -0.00003 -0.00003 1.88607 A8 1.96773 0.00000 0.00000 -0.00003 -0.00003 1.96770 A9 1.85616 -0.00001 0.00000 -0.00005 -0.00005 1.85611 A10 1.93276 -0.00001 0.00000 -0.00003 -0.00003 1.93273 A11 1.89983 0.00002 0.00000 0.00011 0.00011 1.89995 A12 1.91860 0.00000 0.00000 0.00002 0.00002 1.91862 A13 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A14 1.90216 0.00000 0.00000 -0.00008 -0.00008 1.90208 A15 1.90253 0.00000 0.00000 -0.00003 -0.00003 1.90250 A16 1.93626 0.00001 0.00000 0.00003 0.00003 1.93630 A17 1.94454 0.00000 0.00000 0.00003 0.00003 1.94456 A18 1.86641 0.00000 0.00000 0.00006 0.00006 1.86646 A19 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A20 1.93626 0.00001 0.00000 0.00003 0.00003 1.93630 A21 1.94454 0.00000 0.00000 0.00003 0.00003 1.94456 A22 1.90216 0.00000 0.00000 -0.00008 -0.00008 1.90208 A23 1.90253 0.00000 0.00000 -0.00003 -0.00003 1.90250 A24 1.86641 0.00000 0.00000 0.00006 0.00006 1.86646 A25 1.88609 0.00000 0.00000 -0.00003 -0.00003 1.88607 A26 1.96773 0.00000 0.00000 -0.00003 -0.00003 1.96770 A27 1.85616 -0.00001 0.00000 -0.00005 -0.00005 1.85611 A28 1.93276 -0.00001 0.00000 -0.00003 -0.00003 1.93273 A29 1.89983 0.00002 0.00000 0.00011 0.00011 1.89995 A30 1.91859 0.00000 0.00000 0.00002 0.00002 1.91862 A31 1.90989 0.00000 0.00000 -0.00031 -0.00031 1.90958 A32 1.92848 -0.00003 0.00000 -0.00010 -0.00010 1.92838 A33 1.92848 -0.00003 0.00000 -0.00010 -0.00010 1.92838 A34 1.90325 0.00000 0.00000 0.00016 0.00016 1.90341 A35 1.90325 0.00000 0.00000 0.00016 0.00016 1.90341 A36 1.89007 0.00007 0.00000 0.00020 0.00020 1.89027 A37 1.91143 0.00000 0.00000 -0.00001 -0.00001 1.91142 A38 1.90979 0.00002 0.00000 0.00051 0.00051 1.91030 A39 1.98813 0.00004 0.00000 0.00012 0.00012 1.98825 A40 1.95284 0.00001 0.00000 0.00019 0.00019 1.95302 A41 1.83133 -0.00004 0.00000 -0.00020 -0.00020 1.83113 A42 1.86996 -0.00003 0.00000 -0.00064 -0.00064 1.86932 A43 1.91143 0.00000 0.00000 -0.00001 -0.00001 1.91142 A44 1.90979 0.00002 0.00000 0.00051 0.00051 1.91030 A45 1.98813 0.00004 0.00000 0.00012 0.00012 1.98825 A46 1.95284 0.00001 0.00000 0.00019 0.00019 1.95302 A47 1.83133 -0.00004 0.00000 -0.00020 -0.00020 1.83113 A48 1.86996 -0.00003 0.00000 -0.00064 -0.00064 1.86932 A49 1.90400 0.00001 0.00000 0.00001 0.00001 1.90401 A50 1.90400 0.00001 0.00000 0.00001 0.00001 1.90401 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12647 -0.00001 0.00000 -0.00018 -0.00018 3.12629 D3 -3.12647 0.00001 0.00000 0.00018 0.00018 -3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00823 -0.00001 0.00000 -0.00004 -0.00004 -1.00827 D6 3.13301 0.00001 0.00000 0.00003 0.00003 3.13305 D7 1.02922 0.00001 0.00000 0.00006 0.00006 1.02928 D8 2.11861 -0.00001 0.00000 -0.00021 -0.00021 2.11840 D9 -0.02334 0.00000 0.00000 -0.00014 -0.00014 -0.02348 D10 -2.12713 0.00001 0.00000 -0.00012 -0.00012 -2.12724 D11 1.00823 0.00001 0.00000 0.00004 0.00004 1.00827 D12 -3.13301 -0.00001 0.00000 -0.00003 -0.00003 -3.13305 D13 -1.02922 -0.00001 0.00000 -0.00006 -0.00006 -1.02928 D14 -2.11861 0.00001 0.00000 0.00021 0.00021 -2.11840 D15 0.02334 0.00000 0.00000 0.00014 0.00014 0.02348 D16 2.12713 -0.00001 0.00000 0.00012 0.00012 2.12724 D17 -0.95632 -0.00001 0.00000 -0.00004 -0.00004 -0.95636 D18 1.16443 0.00000 0.00000 -0.00005 -0.00005 1.16438 D19 -3.08750 0.00000 0.00000 -0.00005 -0.00005 -3.08754 D20 -3.11948 -0.00001 0.00000 0.00004 0.00004 -3.11944 D21 -0.99872 0.00000 0.00000 0.00002 0.00002 -0.99870 D22 1.03254 0.00000 0.00000 0.00003 0.00003 1.03256 D23 1.05262 -0.00001 0.00000 -0.00005 -0.00005 1.05257 D24 -3.10981 0.00000 0.00000 -0.00006 -0.00006 -3.10988 D25 -1.07856 -0.00001 0.00000 -0.00006 -0.00006 -1.07861 D26 0.97529 0.00001 0.00000 0.00005 0.00005 0.97534 D27 -1.17117 -0.00001 0.00000 -0.00051 -0.00051 -1.17167 D28 3.01972 -0.00002 0.00000 -0.00013 -0.00013 3.01958 D29 -1.05295 0.00001 0.00000 0.00005 0.00005 -1.05290 D30 3.08378 -0.00001 0.00000 -0.00051 -0.00051 3.08327 D31 0.99148 -0.00002 0.00000 -0.00013 -0.00013 0.99134 D32 3.11049 0.00001 0.00000 -0.00001 -0.00001 3.11048 D33 0.96402 -0.00001 0.00000 -0.00056 -0.00056 0.96346 D34 -1.12828 -0.00002 0.00000 -0.00019 -0.00019 -1.12847 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10007 0.00000 0.00000 -0.00008 -0.00008 2.09998 D37 -2.10582 0.00001 0.00000 0.00002 0.00002 -2.10580 D38 -2.10007 0.00000 0.00000 0.00009 0.00009 -2.09998 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07729 0.00000 0.00000 0.00011 0.00011 2.07740 D41 2.10582 -0.00001 0.00000 -0.00002 -0.00002 2.10580 D42 -2.07730 0.00000 0.00000 -0.00011 -0.00011 -2.07740 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95632 0.00001 0.00000 0.00003 0.00003 0.95636 D45 3.11948 0.00001 0.00000 -0.00004 -0.00004 3.11944 D46 -1.05262 0.00001 0.00000 0.00005 0.00005 -1.05257 D47 -1.16443 0.00000 0.00000 0.00005 0.00005 -1.16438 D48 0.99872 0.00000 0.00000 -0.00002 -0.00002 0.99870 D49 3.10982 0.00000 0.00000 0.00006 0.00006 3.10988 D50 3.08750 0.00000 0.00000 0.00004 0.00004 3.08754 D51 -1.03253 0.00000 0.00000 -0.00003 -0.00003 -1.03256 D52 1.07856 0.00001 0.00000 0.00006 0.00006 1.07861 D53 -0.97529 -0.00001 0.00000 -0.00005 -0.00005 -0.97534 D54 1.17117 0.00001 0.00000 0.00050 0.00050 1.17167 D55 -3.01971 0.00002 0.00000 0.00013 0.00013 -3.01958 D56 1.05295 -0.00001 0.00000 -0.00005 -0.00005 1.05290 D57 -3.08378 0.00001 0.00000 0.00050 0.00050 -3.08327 D58 -0.99147 0.00002 0.00000 0.00013 0.00013 -0.99134 D59 -3.11048 -0.00001 0.00000 0.00000 0.00000 -3.11048 D60 -0.96402 0.00001 0.00000 0.00056 0.00056 -0.96346 D61 1.12828 0.00002 0.00000 0.00018 0.00018 1.12847 D62 -1.77916 0.00001 0.00000 0.00054 0.00054 -1.77863 D63 2.40416 0.00003 0.00000 0.00088 0.00088 2.40504 D64 0.33522 -0.00001 0.00000 0.00048 0.00048 0.33570 D65 1.77916 -0.00001 0.00000 -0.00054 -0.00054 1.77863 D66 -2.40416 -0.00003 0.00000 -0.00088 -0.00088 -2.40504 D67 -0.33522 0.00001 0.00000 -0.00048 -0.00048 -0.33570 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12073 0.00003 0.00000 0.00076 0.00076 2.12149 D70 -2.14070 -0.00002 0.00000 -0.00002 -0.00002 -2.14072 D71 -2.12074 -0.00003 0.00000 -0.00076 -0.00076 -2.12149 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02175 -0.00005 0.00000 -0.00078 -0.00078 2.02097 D74 2.14069 0.00002 0.00000 0.00003 0.00003 2.14072 D75 -2.02176 0.00005 0.00000 0.00078 0.00078 -2.02097 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.88950 0.00001 0.00000 -0.00032 -0.00032 1.88918 D78 -0.20076 0.00001 0.00000 -0.00024 -0.00024 -0.20100 D79 -2.27906 0.00003 0.00000 -0.00005 -0.00005 -2.27911 D80 -1.88950 -0.00001 0.00000 0.00032 0.00032 -1.88918 D81 0.20077 -0.00001 0.00000 0.00024 0.00024 0.20100 D82 2.27906 -0.00003 0.00000 0.00005 0.00005 2.27911 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001052 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-3.282137D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5145 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,15) 1.5512 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5544 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0945 -DE/DX = 0.0 ! ! R11 R(4,20) 1.0949 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5541 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(5,21) 1.0949 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,14) 1.5512 -DE/DX = 0.0 ! ! R17 R(13,16) 1.1025 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0968 -DE/DX = 0.0 ! ! R19 R(13,22) 1.4129 -DE/DX = -0.0002 ! ! R20 R(13,23) 1.4129 -DE/DX = -0.0002 ! ! R21 R(14,15) 1.5548 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0944 -DE/DX = 0.0 ! ! R23 R(14,22) 1.4278 -DE/DX = 0.0001 ! ! R24 R(15,18) 1.0944 -DE/DX = 0.0 ! ! R25 R(15,23) 1.4278 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.4103 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.89 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6939 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4103 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.89 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.6939 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0651 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.7428 -DE/DX = 0.0 ! ! A9 A(2,3,15) 106.35 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.7387 -DE/DX = 0.0 ! ! A11 A(4,3,15) 108.8525 -DE/DX = 0.0 ! ! A12 A(9,3,15) 109.9274 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.4866 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.9857 -DE/DX = 0.0 ! ! A15 A(3,4,20) 109.007 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9396 -DE/DX = 0.0 ! ! A17 A(5,4,20) 111.4137 -DE/DX = 0.0 ! ! A18 A(10,4,20) 106.9372 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4866 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9396 -DE/DX = 0.0 ! ! A21 A(4,5,21) 111.4137 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.9857 -DE/DX = 0.0 ! ! A23 A(6,5,21) 109.007 -DE/DX = 0.0 ! ! A24 A(11,5,21) 106.9372 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.065 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.7428 -DE/DX = 0.0 ! ! A27 A(1,6,14) 106.3501 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.7387 -DE/DX = 0.0 ! ! A29 A(5,6,14) 108.8525 -DE/DX = 0.0 ! ! A30 A(12,6,14) 109.9274 -DE/DX = 0.0 ! ! A31 A(16,13,19) 109.4288 -DE/DX = 0.0 ! ! A32 A(16,13,22) 110.4937 -DE/DX = 0.0 ! ! A33 A(16,13,23) 110.4937 -DE/DX = 0.0 ! ! A34 A(19,13,22) 109.0483 -DE/DX = 0.0 ! ! A35 A(19,13,23) 109.0483 -DE/DX = 0.0 ! ! A36 A(22,13,23) 108.293 -DE/DX = 0.0001 ! ! A37 A(6,14,15) 109.517 -DE/DX = 0.0 ! ! A38 A(6,14,17) 109.4229 -DE/DX = 0.0 ! ! A39 A(6,14,22) 113.9114 -DE/DX = 0.0 ! ! A40 A(15,14,17) 111.8893 -DE/DX = 0.0 ! ! A41 A(15,14,22) 104.9275 -DE/DX = 0.0 ! ! A42 A(17,14,22) 107.1411 -DE/DX = 0.0 ! ! A43 A(3,15,14) 109.517 -DE/DX = 0.0 ! ! A44 A(3,15,18) 109.4229 -DE/DX = 0.0 ! ! A45 A(3,15,23) 113.9114 -DE/DX = 0.0 ! ! A46 A(14,15,18) 111.8893 -DE/DX = 0.0 ! ! A47 A(14,15,23) 104.9275 -DE/DX = 0.0 ! ! A48 A(18,15,23) 107.1411 -DE/DX = 0.0 ! ! A49 A(13,22,14) 109.091 -DE/DX = 0.0 ! ! A50 A(13,23,15) 109.091 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.1334 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.1334 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.7674 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5083 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 58.97 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 121.3871 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -1.3372 -DE/DX = 0.0 ! ! D10 D(7,1,6,14) -121.8755 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.7674 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.5083 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -58.97 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.3872 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 1.3371 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 121.8754 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7932 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.717 -DE/DX = 0.0 ! ! D19 D(2,3,4,20) -176.9005 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.7328 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.2225 -DE/DX = 0.0 ! ! D22 D(9,3,4,20) 59.16 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) 60.3105 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) -178.1792 -DE/DX = 0.0 ! ! D25 D(15,3,4,20) -61.7967 -DE/DX = 0.0 ! ! D26 D(2,3,15,14) 55.8803 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) -67.1029 -DE/DX = 0.0 ! ! D28 D(2,3,15,23) 173.0169 -DE/DX = 0.0 ! ! D29 D(4,3,15,14) -60.3293 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) 176.6875 -DE/DX = 0.0 ! ! D31 D(4,3,15,23) 56.8074 -DE/DX = 0.0 ! ! D32 D(9,3,15,14) 178.2177 -DE/DX = 0.0 ! ! D33 D(9,3,15,18) 55.2345 -DE/DX = 0.0 ! ! D34 D(9,3,15,23) -64.6457 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.325 -DE/DX = 0.0 ! ! D37 D(3,4,5,21) -120.6547 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.3253 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D40 D(10,4,5,21) 119.0201 -DE/DX = 0.0 ! ! D41 D(20,4,5,6) 120.6545 -DE/DX = 0.0 ! ! D42 D(20,4,5,11) -119.0204 -DE/DX = 0.0 ! ! D43 D(20,4,5,21) -0.0001 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7934 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.7329 -DE/DX = 0.0 ! ! D46 D(4,5,6,14) -60.3104 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.7169 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.2226 -DE/DX = 0.0 ! ! D49 D(11,5,6,14) 178.1793 -DE/DX = 0.0 ! ! D50 D(21,5,6,1) 176.9006 -DE/DX = 0.0 ! ! D51 D(21,5,6,12) -59.1598 -DE/DX = 0.0 ! ! D52 D(21,5,6,14) 61.7968 -DE/DX = 0.0 ! ! D53 D(1,6,14,15) -55.8801 -DE/DX = 0.0 ! ! D54 D(1,6,14,17) 67.1031 -DE/DX = 0.0 ! ! D55 D(1,6,14,22) -173.0168 -DE/DX = 0.0 ! ! D56 D(5,6,14,15) 60.3295 -DE/DX = 0.0 ! ! D57 D(5,6,14,17) -176.6874 -DE/DX = 0.0 ! ! D58 D(5,6,14,22) -56.8072 -DE/DX = 0.0 ! ! D59 D(12,6,14,15) -178.2175 -DE/DX = 0.0 ! ! D60 D(12,6,14,17) -55.2343 -DE/DX = 0.0 ! ! D61 D(12,6,14,22) 64.6458 -DE/DX = 0.0 ! ! D62 D(16,13,22,14) -101.9386 -DE/DX = 0.0 ! ! D63 D(19,13,22,14) 137.7479 -DE/DX = 0.0 ! ! D64 D(23,13,22,14) 19.2068 -DE/DX = 0.0 ! ! D65 D(16,13,23,15) 101.9385 -DE/DX = 0.0 ! ! D66 D(19,13,23,15) -137.748 -DE/DX = 0.0 ! ! D67 D(22,13,23,15) -19.2069 -DE/DX = 0.0 ! ! D68 D(6,14,15,3) -0.0001 -DE/DX = 0.0 ! ! D69 D(6,14,15,18) 121.509 -DE/DX = 0.0 ! ! D70 D(6,14,15,23) -122.6529 -DE/DX = 0.0 ! ! D71 D(17,14,15,3) -121.5092 -DE/DX = 0.0 ! ! D72 D(17,14,15,18) -0.0001 -DE/DX = 0.0 ! ! D73 D(17,14,15,23) 115.838 -DE/DX = -0.0001 ! ! D74 D(22,14,15,3) 122.6527 -DE/DX = 0.0 ! ! D75 D(22,14,15,18) -115.8382 -DE/DX = 0.0001 ! ! D76 D(22,14,15,23) -0.0001 -DE/DX = 0.0 ! ! D77 D(6,14,22,13) 108.2605 -DE/DX = 0.0 ! ! D78 D(15,14,22,13) -11.5028 -DE/DX = 0.0 ! ! D79 D(17,14,22,13) -130.5805 -DE/DX = 0.0 ! ! D80 D(3,15,23,13) -108.2603 -DE/DX = 0.0 ! ! D81 D(14,15,23,13) 11.503 -DE/DX = 0.0 ! ! D82 D(18,15,23,13) 130.5807 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RB3LYP|6-31G(d)|C9H12O2|CP2215|23- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.3434780468,-0.4964600651,-0. 0062605658|C,-0.3431987012,-1.8359839278,-0.0051385547|C,0.8689927007, -2.4610593294,0.6532474761|C,0.9446164417,-1.9413911018,2.1159381837|C ,0.9442902992,-0.3869628258,2.1146368422|C,0.8684517784,0.1302232458,0 .6510778669|H,-1.1429873999,0.1090712192,-0.4251177374|H,-1.1424552374 ,-2.4425493985,-0.4229806089|H,0.8453838885,-3.5546799025,0.6313731341 |H,0.0901732901,-2.3322726187,2.6773318118|H,0.0896818219,0.0044995471 ,2.6753736735|H,0.8443864077,1.2237956786,0.6273717024|C,3.9512079155, -1.1644597596,1.0309384027|C,2.1051916594,-0.388419799,-0.1285499667|C ,2.1055154338,-1.9432060116,-0.1272499868|H,3.8137224575,-1.1635749747 ,2.1247928322|H,2.092090139,0.0187241956,-1.1442752889|H,2.092582272,- 2.3520535151,-1.1422928474|H,5.022961794,-1.1644305455,0.7979446223|H, 1.8472284225,-2.3405341634,2.5899403004|H,1.8467335409,0.0133522629,2. 5879715583|O,3.3543908197,-0.0198811024,0.4564431828|O,3.3548692027,-2 .3102452881,0.4583559671||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5 8488|RMSD=3.988e-009|RMSF=6.338e-005|ZeroPoint=0.2002861|Thermal=0.208 328|Dipole=-0.5481016,-0.0000842,0.0363841|DipoleDeriv=0.0477203,-0.00 91352,0.1382831,0.0256854,0.0021209,0.0226352,0.1724049,0.0279427,-0.1 370301,0.0477271,0.0093857,0.1382768,-0.0253776,0.0020292,-0.0228104,0 .1724595,-0.0281034,-0.136945,-0.0928011,-0.0104493,-0.032106,-0.03713 78,0.2105559,-0.0040762,-0.0312913,0.0067841,0.0188032,0.1122227,0.044 2269,-0.0187884,0.0290952,0.0231547,0.0111401,0.0080412,-0.0334719,0.0 819011,0.1122535,-0.0442211,-0.0187097,-0.0290446,0.0231615,-0.0110494 ,0.008076,0.0335736,0.0818637,-0.0928209,0.0102691,-0.032125,0.0369588 ,0.2105707,0.0037418,-0.0313505,-0.0071185,0.0188082,-0.0566354,0.0578 17,-0.0962137,0.0628295,-0.0011653,0.0321598,-0.0943489,0.027701,0.078 2969,-0.056585,-0.0580011,-0.0961033,-0.0630105,-0.0013158,-0.0320666, -0.0942321,-0.0276072,0.078397,0.0197577,-0.0054442,-0.0002133,-0.0083 708,-0.17135,-0.0085134,0.0097617,-0.0152679,0.0127633,-0.0691355,-0.0 802675,0.11142,-0.0343233,-0.0152077,0.0332581,0.0779436,0.0303959,-0. 0328211,-0.0691839,0.0804314,0.1112992,0.0344312,-0.0152662,-0.0332406 ,0.0778986,-0.0303924,-0.0327141,0.0197519,0.0055235,-0.0002261,0.0084 67,-0.171304,0.0088216,0.0097411,0.0155803,0.012723,0.9322576,0.000157 9,0.1646851,0.000284,0.8339048,-0.0000322,0.3154384,-0.0000007,0.75450 56,0.8091759,-0.0148283,0.1118616,0.0845902,0.1310854,0.0308513,0.0990 927,-0.0753969,0.3795863,0.809206,0.0152976,0.1118484,-0.0841419,0.131 1319,-0.0303891,0.0992012,0.0758533,0.37951,-0.02133,0.0000499,0.05567 84,-0.000041,-0.0374433,-0.0001717,-0.0531747,-0.0001944,-0.2569867,-0 .0378541,0.0154957,-0.0013085,-0.0003092,-0.0037605,0.0503731,0.003080 5,0.0778342,-0.1581188,-0.0378476,-0.0155121,-0.0012618,0.0003,-0.0039 815,-0.0506312,0.0031124,-0.0780906,-0.1579033,-0.2589513,-0.0000523,0 .0088516,-0.0000167,0.0273482,-0.0000165,0.0516026,-0.0000076,0.005340 7,-0.0608237,0.0746807,-0.1042914,0.0331371,0.0008831,0.0046009,-0.090 0172,0.0438437,-0.0093818,-0.0607779,-0.0748809,-0.1041643,-0.0333135, 0.0007566,-0.0046619,-0.0899434,-0.0438986,-0.009301,-0.997689,0.06424 16,-0.2234184,0.0612336,-0.5877867,0.0853072,-0.3118171,0.0838703,-0.4 857899,-0.9976372,-0.0647851,-0.2232742,-0.0619253,-0.588122,-0.085229 8,-0.3116792,-0.0838292,-0.4855072|Polar=96.0236812,0.007419,87.405460 9,6.7217224,-0.0055031,79.1682076|PG=C01 [X(C9H12O2)]|NImag=0||0.49871 582,-0.08477906,0.82497398,0.18456350,-0.04569474,0.24344010,-0.100758 69,-0.00186779,-0.02345218,0.49864518,0.00200850,-0.53232789,0.0011164 9,0.08495187,0.82519636,-0.02345512,-0.00034590,-0.06648754,0.18440245 ,0.04479730,0.24328850,0.00250297,0.02124795,-0.00122294,-0.15102826,0 .02746890,-0.04276157,0.42122447,0.02935494,-0.02060074,0.01597692,0.0 3607730,-0.11240736,0.01996996,-0.01380181,0.65549199,0.00054236,0.012 34201,0.00298678,-0.04527014,0.01669621,-0.08747535,0.01694310,-0.0109 8027,0.41503922,-0.00109721,0.00207731,-0.00179242,-0.00544015,-0.0045 0513,-0.02799358,-0.07162547,-0.00267139,-0.00434455,0.61072990,-0.001 30079,-0.00580923,0.00067554,-0.00619326,0.00819447,0.00761626,0.00112 620,-0.08839615,-0.01658874,-0.00442114,0.45484605,-0.00207786,-0.0041 5550,0.00157362,-0.01292454,0.00506211,-0.02280610,0.00220972,-0.02322 505,-0.13941582,-0.01038807,-0.07323425,0.47833979,-0.00544457,0.00445 253,-0.02799786,-0.00109689,-0.00207836,-0.00178868,-0.00101935,-0.000 58501,-0.00267732,-0.08117159,0.00185506,0.00048179,0.61072614,0.00616 591,0.00817757,-0.00767985,0.00129927,-0.00580372,-0.00066394,-0.00410 861,-0.01715313,-0.01529458,-0.00181978,-0.16323704,0.00422931,0.00446 892,0.45509514,-0.01293275,-0.00511941,-0.02278483,-0.00208177,0.00416 698,0.00156775,0.00205635,-0.03088452,0.00298870,0.00048663,-0.0040878 4,-0.07888955,-0.01042598,0.07326874,0.47809461,-0.15100159,-0.0275565 4,-0.04270714,0.00252407,-0.02124028,-0.00118070,-0.00901880,0.0008305 2,-0.00112119,-0.00102130,0.00411874,0.00203650,-0.07162610,-0.0011155 1,0.00220199,0.42121329,-0.03616912,-0.11249527,-0.01994592,-0.0293443 0,-0.02066921,-0.01593782,-0.00083448,-0.00405424,0.00034723,0.0005871 7,-0.01707379,0.03091898,0.00267109,-0.08832899,0.02314046,0.01373219, 0.65553963,-0.04520267,-0.01667324,-0.08741396,0.00059668,-0.01230218, 0.00303413,-0.00111968,-0.00035801,-0.01021199,-0.00268469,0.01532706, 0.00291131,-0.00435583,0.01650141,-0.13948247,0.01691521,0.01058447,0. 41500328,-0.20605488,0.11721963,-0.09070257,0.00447602,-0.00205713,-0. 00041396,0.00372707,-0.00011111,-0.00386317,-0.00052997,0.00014504,-0. 00009069,-0.00244271,-0.00160472,0.00062321,-0.00960288,0.01308252,-0. 00612825,0.21112620,0.11366732,-0.14382809,0.05924271,0.02623336,-0.01 117279,0.01390895,-0.00204092,-0.00538169,-0.00149285,-0.00013400,-0.0 0021921,-0.00047718,-0.00143403,-0.00041971,-0.00023752,-0.01089401,0. 01003573,-0.00497840,-0.12552138,0.14975638,-0.09050785,0.06147071,-0. 08083400,-0.00015606,-0.00123526,0.00517581,-0.00461268,-0.00011079,0. 00905359,0.00147949,-0.00146973,0.00042266,-0.00085300,0.00026530,-0.0 0096517,-0.00745290,0.00699319,0.00065231,0.09913230,-0.06572368,0.074 01944,0.00448610,0.00206297,-0.00041162,-0.20595850,-0.11739725,-0.090 48138,-0.00960195,-0.01310096,-0.00610840,-0.00244398,0.00160492,0.000 62043,-0.00052997,-0.00014532,-0.00009065,0.00372618,0.00010844,-0.003 86398,-0.00078292,-0.00044849,0.00315733,0.21102140,-0.02622705,-0.011 20406,-0.01388171,-0.11384461,-0.14412656,-0.05917457,0.01087332,0.010 03141,0.00496013,0.00143176,-0.00041849,0.00023686,0.00013635,-0.00021 595,0.00047821,0.00203699,-0.00537807,0.00151542,0.00045293,0.00123807 ,0.00020994,0.12571275,0.15008122,-0.00011264,0.00126264,0.00519700,-0 .09029169,-0.06140250,-0.08063192,-0.00746819,-0.00701201,0.00065572,- 0.00085530,-0.00026657,-0.00096512,0.00147865,0.00147142,0.00041940,-0 .00461615,0.00013304,0.00905086,0.00315666,-0.00021945,-0.00522404,0.0 9889449,0.06563767,0.07379942,-0.00505109,0.00122940,-0.00320028,0.002 01879,0.02958363,0.00169293,-0.04990772,-0.00705129,-0.00085972,-0.000 23762,-0.00176932,-0.00001939,0.00103572,0.00005137,-0.00040888,-0.000 57071,-0.00001983,-0.00003451,0.00015929,0.00158411,-0.00013462,0.0012 2926,-0.00084774,0.00060442,0.05355095,0.00222879,-0.00011649,0.001251 66,-0.00186951,-0.00955709,-0.00093465,-0.00530331,-0.31461812,-0.0044 9556,-0.00024672,-0.00848173,-0.00011595,-0.00003168,0.00098894,-0.001 58205,-0.00002230,0.00098823,0.00000223,-0.00010004,-0.00054017,-0.000 07242,0.00026427,0.00088473,0.00013757,0.00628267,0.33833916,-0.003177 06,0.00075154,-0.00062765,0.00189565,0.01536176,-0.00076723,-0.0004501 4,-0.00676105,-0.04905291,-0.00060565,-0.03236612,-0.00018540,-0.00048 296,-0.00043735,-0.00610991,0.00004455,0.00011821,-0.00073963,-0.00016 993,0.00082655,0.00036324,0.00060758,-0.00038652,0.00035106,0.00017582 ,0.00532144,0.05491726,-0.00020102,-0.00056376,-0.00001570,0.00112820, 0.00067721,-0.00082719,0.00234668,0.00152680,-0.00251306,-0.21609862,- 0.07350237,0.10594354,0.00131057,0.00252667,-0.00256248,0.00057778,0.0 0067287,0.00014751,0.00000551,-0.00000587,0.00002311,0.00015627,-0.000 15711,0.00014711,0.00010364,0.00039005,0.00052349,0.22981557,-0.000287 16,-0.00012876,-0.00029498,0.00053366,0.00027857,0.00069131,0.01013039 ,0.00433850,-0.00641901,-0.07293739,-0.07899171,0.04828172,-0.02378787 ,-0.01340937,0.01530954,-0.00068913,-0.00386864,-0.00144403,0.00009273 ,0.00006305,0.00005725,-0.00004288,0.00005825,0.00011357,0.00034638,0. 00046214,0.00059020,0.07767361,0.08962864,0.00003817,0.00100022,0.0007 1545,0.00162724,-0.00117039,0.00158270,0.02450539,0.01087873,-0.019055 33,0.10408277,0.04907815,-0.11474543,-0.00124081,-0.00158251,0.0013223 8,-0.00072905,0.00041951,-0.00046649,0.00000314,0.00005163,-0.00012366 ,-0.00007222,0.00001516,-0.00028415,-0.00012501,-0.00025195,0.00130494 ,-0.11477595,-0.04870616,0.12583181,0.00112870,-0.00067825,-0.00082578 ,-0.00020138,0.00056371,-0.00001677,0.00057778,-0.00067075,0.00014803, 0.00130165,-0.00252477,-0.00255183,-0.21616058,0.07362226,0.10584044,0 .00235152,-0.00153181,-0.00251315,0.00015618,0.00015740,0.00014690,0.0 0000554,0.00000589,0.00002312,-0.00002313,-0.00006530,-0.00007478,0.00 187995,-0.00010724,-0.00017563,0.22988133,-0.00053058,0.00027888,-0.00 068948,0.00028719,-0.00012958,0.00029639,0.00068977,-0.00386689,0.0014 4979,0.02379199,-0.01342340,-0.01528584,0.07305415,-0.07909326,-0.0482 9677,-0.01009017,0.00432609,0.00637878,0.00004280,0.00005811,-0.000114 08,-0.00009275,0.00006283,-0.00005755,-0.00011289,-0.00032760,-0.00120 215,0.00010705,0.00163540,-0.00018307,-0.07780699,0.08972652,0.0016276 4,0.00117326,0.00158189,0.00003811,-0.00099879,0.00071663,-0.00073003, -0.00041413,-0.00046821,-0.00128132,0.00160669,0.00134531,0.10398094,- 0.04909399,-0.11458195,0.02452693,-0.01090761,-0.01904777,-0.00007229, -0.00001576,-0.00028393,0.00000332,-0.00005194,-0.00012348,-0.00005809 ,-0.00006852,-0.00011495,-0.00017589,0.00018251,0.00134706,-0.11466600 ,0.04871825,0.12566822,0.00203035,-0.02957589,0.00174208,-0.00504964,- 0.00123682,-0.00319769,-0.00057073,0.00001912,-0.00003454,0.00103573,- 0.00005204,-0.00040944,-0.00023847,0.00177268,-0.00002241,-0.04991292, 0.00716033,-0.00087358,0.00122901,0.00084889,0.00060306,0.00015991,-0. 00158404,-0.00013200,0.00013542,0.00000920,-0.00001257,-0.00002321,0.0 0011291,-0.00005831,0.00010395,-0.00034673,-0.00012454,0.05355627,0.00 187753,-0.00959280,0.00095014,-0.00223617,-0.00012130,-0.00125385,0.00 002173,0.00098804,-0.00000514,0.00003088,0.00099229,0.00156999,0.00024 913,-0.00842645,0.00012975,0.00541306,-0.31459333,0.00493998,-0.000263 11,0.00088539,-0.00013821,0.00010005,-0.00054205,0.00007388,-0.0000091 7,0.00000145,0.00001158,0.00006530,-0.00032540,0.00006885,-0.00038932, 0.00046127,0.00025331,-0.00640127,0.33831525,0.00189893,-0.01534622,-0 .00074309,-0.00317301,-0.00075371,-0.00062430,0.00004456,-0.00012108,- 0.00073942,-0.00048317,0.00042526,-0.00611327,-0.00061961,0.03237967,- 0.00023981,-0.00046203,0.00720567,-0.04907251,0.00060786,0.00038588,0. 00035064,-0.00016975,-0.00082510,0.00036450,-0.00001255,-0.00001129,0. 00017631,-0.00007540,0.00120248,-0.00011708,0.00052439,-0.00058857,0.0 0130550,0.00018874,-0.00579606,0.05493588,-0.00103281,-0.00040223,0.00 014077,-0.00103287,0.00040169,0.00014132,-0.00262701,0.00096627,-0.002 13939,-0.00032020,-0.00051276,0.00090372,-0.00032032,0.00051339,0.0009 0279,-0.00262505,-0.00096957,-0.00213742,0.00010093,-0.00003872,0.0000 2806,0.00010059,0.00003909,0.00002790,0.00051460,0.00014590,-0.0003288 5,0.00005173,0.00006745,-0.00036181,0.00005194,-0.00006772,-0.00036186 ,0.00051429,-0.00014597,-0.00032855,0.66189947,0.00025364,0.00084240,0 .00293989,-0.00025385,0.00083911,-0.00294341,0.00376970,-0.00330850,0. 00087355,0.00022270,0.00170613,-0.00006871,-0.00022086,0.00170677,0.00 006852,-0.00376379,-0.00331076,-0.00086607,-0.00075579,-0.00067857,-0. 00022209,0.00075632,-0.00067788,0.00022385,-0.00088310,-0.00063022,0.0 0012146,0.00041116,-0.00075609,-0.00041282,-0.00041212,-0.00075561,0.0 0041288,0.00088367,-0.00063016,-0.00012131,0.00005321,0.38405160,0.000 34587,-0.00094749,-0.00129685,0.00034590,0.00094406,-0.00129352,0.0033 6504,-0.00071120,0.00170456,0.00159999,-0.00024158,0.00136358,0.001600 25,0.00024165,0.00136305,0.00337103,0.00072099,0.00170480,0.00012537,0 .00001040,0.00036552,0.00012411,-0.00000860,0.00036516,0.00005516,0.00 002170,-0.00045480,-0.00077797,0.00000571,-0.00063177,-0.00077727,-0.0 0000583,-0.00063245,0.00005369,-0.00002138,-0.00045456,-0.00598177,0.0 0017074,0.58978390,-0.03606952,-0.00439350,0.00103695,-0.00000510,0.00 216211,0.00032333,0.00164580,-0.02387890,0.00074897,0.00077577,0.00003 522,0.00026143,0.00142130,-0.00275239,0.00944717,-0.09832377,0.0278367 4,0.04094268,-0.00024090,-0.00023598,0.00070787,0.00018532,0.00109318, -0.00034223,-0.00381410,-0.00051922,0.00289669,-0.00030612,0.00044286, -0.00025847,-0.00044685,0.00050351,-0.00285257,-0.00128195,-0.00050507 ,-0.00004509,-0.03527549,0.03799688,-0.01755023,0.44630664,-0.00581594 ,0.00634006,0.01091348,-0.00254343,-0.00420671,0.00017035,-0.01333309, -0.01383497,0.00448000,0.00084420,0.00006730,-0.00043280,-0.00782934,0 .00571574,0.00403677,0.01579553,-0.09497074,-0.01571182,-0.00098918,-0 .00066247,-0.00135255,0.00106468,-0.00037790,-0.00086541,0.00070109,0. 00106356,-0.00045176,0.00019597,-0.00025708,-0.00113335,-0.00035807,-0 .00057721,0.00311802,0.02965532,-0.01046321,-0.01863967,0.02545266,0.0 0967152,0.00974686,-0.02173856,0.47319467,-0.00966961,0.00756266,0.006 45673,-0.00255758,-0.00321502,0.00019712,-0.00125089,0.01951363,0.0020 3397,0.00081968,-0.00053884,0.00155701,0.03084532,-0.00860769,-0.02678 103,0.03108775,-0.01366439,-0.10265462,-0.00243873,-0.00151747,-0.0018 2338,0.00037421,-0.00027963,-0.00063632,0.00346651,0.00137698,-0.00148 203,-0.00032420,-0.00056261,0.00018052,-0.00130233,0.00267659,-0.00664 786,-0.00017294,0.00010462,-0.00009337,-0.02202223,0.01383872,-0.01835 560,0.01515170,-0.09129276,0.58949158,-0.00000530,-0.00215981,0.000327 02,-0.03607382,0.00437756,0.00103419,-0.09830519,-0.02776944,0.0409824 8,0.00141693,0.00276641,0.00944419,0.00077611,-0.00003449,0.00026131,0 .00163030,0.02388662,0.00071088,0.00018622,-0.00109352,-0.00034075,-0. 00024142,0.00023734,0.00070690,-0.00126978,0.00050883,-0.00005374,-0.0 0044679,-0.00050823,-0.00285043,-0.00030585,-0.00044331,-0.00025820,-0 .00381404,0.00052204,0.00289564,-0.03524899,-0.03804491,-0.01748267,-0 .06066402,0.00781278,0.00937981,0.44628795,0.00254091,-0.00420145,-0.0 0016284,0.00578204,0.00631336,-0.01091281,-0.01574476,-0.09493969,0.01 571592,0.00787916,0.00572775,-0.00408726,-0.00084253,0.00006856,0.0004 3540,0.01333746,-0.01385952,-0.00445306,-0.00106382,-0.00037688,0.0008 6483,0.00098527,-0.00065716,0.00135089,-0.02965170,-0.01044429,0.01865 699,0.00035595,-0.00058699,-0.00312936,-0.00019654,-0.00025451,0.00113 398,-0.00069733,0.00106194,0.00044871,-0.02550817,0.00960546,-0.009800 87,-0.00776241,-0.14408762,-0.00177736,0.02175258,0.47351835,-0.002563 18,0.00322134,0.00019201,-0.00967609,-0.00756646,0.00648768,0.03110826 ,0.01366438,-0.10270379,0.03082853,0.00856615,-0.02678864,0.00082086,0 .00054168,0.00155538,-0.00126511,-0.01948748,0.00207407,0.00037588,0.0 0027935,-0.00063824,-0.00244101,0.00151450,-0.00182819,-0.00012325,-0. 00008736,-0.00012442,-0.00130181,-0.00268729,-0.00663814,-0.00032410,0 .00056321,0.00017768,0.00346824,-0.00137979,-0.00148046,-0.02197390,-0 .01389460,-0.01831606,0.00939205,0.00188426,-0.08254815,0.01507758,0.0 9149328,0.58918604,-0.00006710,-0.00001693,0.00019295,-0.00006711,0.00 001724,0.00019282,0.00018199,-0.00003835,-0.00017151,-0.00070702,-0.00 004889,-0.00022373,-0.00070727,0.00004815,-0.00022399,0.00018198,0.000 03808,-0.00017159,0.00002578,0.00000374,-0.00003669,0.00002581,-0.0000 0381,-0.00003668,-0.00000800,0.00002708,0.00005377,0.00006858,0.000041 25,0.00015850,0.00006862,-0.00004095,0.00015864,-0.00000794,-0.0000270 3,0.00005380,-0.07283699,0.00003598,0.05001078,0.00142151,0.00049164,- 0.00069944,0.00141921,-0.00049117,-0.00069777,0.06764856,-0.00000233,- 0.00004991,-0.00023653,0.00000224,-0.00004954,0.00023724,0.00001841,0. 00013303,-0.00002591,-0.00059777,0.00012959,-0.00040313,0.00059698,0.0 0013048,0.00040175,-0.00001882,0.00013281,0.00002532,0.00006003,0.0000 5449,-0.00000536,-0.00006005,0.00005446,0.00000516,0.00010482,0.000065 90,-0.00005030,0.00006361,-0.00000813,0.00019227,-0.00006285,-0.000008 41,-0.00019170,-0.00010495,0.00006595,0.00005048,0.00003033,-0.0451461 9,-0.00018445,-0.00595938,-0.00248369,0.00202430,0.00596715,-0.0024862 6,-0.00202033,-0.00003031,0.06341991,-0.00004859,0.00001847,0.00032442 ,-0.00004859,-0.00001786,0.00032406,-0.00026201,0.00016613,-0.00017772 ,-0.00026247,0.00003360,-0.00064465,-0.00026347,-0.00003499,-0.0006452 6,-0.00026190,-0.00016676,-0.00017748,-0.00000048,0.00000436,-0.000055 15,-0.00000038,-0.00000454,-0.00005515,-0.00006045,-0.00001068,0.00015 884,0.00043707,-0.00005160,0.00029887,0.00043714,0.00005230,0.00029910 ,-0.00006028,0.00001081,0.00015874,0.04323925,-0.00018588,-0.27852878, 0.00368564,0.00088968,0.00006319,0.00367606,-0.00088388,0.00006806,-0. 03737322,0.00019891,0.31093861,0.00131722,0.00097941,0.00133044,0.0003 8246,-0.00004026,-0.00042869,0.00046893,-0.00023578,-0.00002221,-0.000 06846,0.00069038,-0.00034868,-0.00502958,0.00247238,0.00173997,-0.0012 2267,-0.00899448,0.02437239,-0.00023378,-0.00007925,-0.00004740,-0.000 07917,-0.00008027,0.00013106,-0.00002166,-0.00007342,-0.00006063,0.000 01636,-0.00006835,-0.00003203,0.00023282,-0.00062471,0.00184483,0.0009 5951,0.00019727,-0.00072698,-0.00095194,-0.00502722,-0.00465538,-0.044 61917,-0.00277005,0.01107144,0.00091426,0.00019546,-0.00102598,-0.0006 6654,0.00172533,-0.00088178,0.06487588,-0.00103629,-0.00008085,-0.0003 6844,0.00027388,0.00010373,0.00004164,0.00135224,-0.00400703,-0.000653 88,0.00014769,-0.00016440,-0.00046639,0.00248289,-0.00037924,-0.001091 24,0.00310082,0.00594543,-0.01247155,-0.00003461,0.00007925,0.00015147 ,-0.00011378,0.00008146,-0.00002846,-0.00098889,-0.00041898,0.00065969 ,-0.00004693,0.00009651,0.00005921,0.00003628,0.00030774,-0.00080873,- 0.00095697,0.00070785,0.00005147,-0.00067175,-0.00388286,-0.00171563,0 .00169273,-0.09043505,0.09602392,-0.00294504,-0.00963084,0.02711374,-0 .00008457,0.00065611,-0.00010310,-0.00052519,0.09368323,-0.00141275,-0 .00169950,0.00037012,-0.00062046,0.00154717,0.00008935,0.00102058,-0.0 0035082,0.00071676,-0.00023593,-0.00076349,0.00010634,0.00316761,-0.00 165315,-0.00081001,0.00350941,0.00734687,-0.01566668,0.00032691,0.0000 7960,0.00005627,0.00002895,0.00003146,0.00001188,0.00002990,-0.0000352 3,0.00003064,0.00001423,0.00006858,0.00007751,-0.00006014,0.00050657,- 0.00102560,-0.00052508,-0.00042985,0.00057174,0.00122890,-0.00436626,- 0.00190124,0.00754456,0.09519823,-0.27417559,-0.00036323,-0.00301340,0 .00346208,-0.00028698,0.00095203,-0.00041651,0.00157741,-0.09727491,0. 29600827,0.00038255,0.00003965,-0.00042874,0.00131719,-0.00097659,0.00 133194,-0.00122509,0.00903223,0.02435206,-0.00502750,-0.00247141,0.001 74366,-0.00006811,-0.00069092,-0.00034772,0.00046939,0.00023761,-0.000 02287,-0.00007925,0.00008042,0.00013091,-0.00023383,0.00007904,-0.0000 4747,0.00095919,-0.00019838,-0.00072662,0.00023258,0.00062777,0.001843 44,0.00001631,0.00006826,-0.00003212,-0.00002211,0.00007348,-0.0000604 7,-0.00095434,0.00502065,-0.00466449,0.00091312,-0.00019277,-0.0010143 6,-0.04461957,0.00280761,0.01110647,-0.00066586,-0.00172735,-0.0008789 4,0.00083942,0.00027169,-0.00000374,0.06487542,-0.00027479,0.00010097, -0.00004184,0.00103451,-0.00007736,0.00036974,-0.00309790,0.00595642,0 .01244553,-0.00247953,-0.00037671,0.00109124,-0.00014805,-0.00016269,0 .00046669,-0.00134866,-0.00400578,0.00066177,0.00011376,0.00008153,0.0 0002840,0.00003503,0.00007891,-0.00015153,0.00095620,0.00070879,-0.000 05201,-0.00003641,0.00030849,0.00080726,0.00004692,0.00009635,-0.00005 925,0.00098910,-0.00041958,-0.00065896,0.00067504,-0.00387032,0.001716 98,0.00294874,-0.00966993,-0.02709219,-0.00166109,-0.09075491,-0.09632 616,0.00008354,0.00065400,0.00010094,-0.00027174,0.00094646,0.00029937 ,0.00051590,0.09400961,-0.00061935,-0.00154745,0.00009202,-0.00141520, 0.00169966,0.00036666,0.00351762,-0.00738158,-0.01567522,0.00317108,0. 00165375,-0.00081461,-0.00023600,0.00076384,0.00010427,0.00102269,0.00 035914,0.00071507,0.00002877,-0.00003156,0.00001189,0.00032689,-0.0000 7950,0.00005665,-0.00052686,0.00042941,0.00057110,-0.00005986,-0.00050 883,-0.00102610,0.00001418,-0.00006860,0.00007772,0.00002824,0.0000359 9,0.00003168,0.00122593,0.00437006,-0.00191139,-0.00036941,0.00303522, 0.00350234,0.00758667,-0.09550196,-0.27385560,-0.00028672,-0.00095393, -0.00041509,-0.00000316,-0.00029871,0.00133824,0.00153634,0.09761351,0 .29568256,-0.00030771,-0.00003039,0.00013809,-0.00030766,0.00003060,0. 00013780,-0.00045544,0.00030873,-0.00065575,0.00003639,0.00000952,-0.0 0001621,0.00003642,-0.00000950,-0.00001624,-0.00045591,-0.00031034,-0. 00065564,-0.00009026,-0.00001437,-0.00001702,-0.00009021,0.00001426,-0 .00001702,0.00001465,-0.00005686,0.00002646,-0.00007747,0.00000457,0.0 0004904,-0.00007747,-0.00000454,0.00004906,0.00001468,0.00005689,0.000 02635,-0.28887695,0.00000385,0.06443470,0.00068616,0.00160567,0.002767 91,0.00068684,-0.00159876,0.00276897,-0.00419747,0.00000085,0.00377088 ,-0.00016317,0.00014643,-0.00014021,-0.00016300,-0.00014674,-0.0001399 3,0.31861640,0.00016016,-0.00023770,-0.00058418,-0.00016088,-0.0002365 1,0.00058491,-0.00145166,0.00077405,-0.00097379,0.00007532,-0.00007259 ,-0.00010679,-0.00007562,-0.00007251,0.00010619,0.00145044,0.00077594, 0.00097120,0.00014484,0.00010880,0.00005956,-0.00014497,0.00010867,-0. 00005975,0.00011518,0.00005309,-0.00004677,-0.00000782,0.00005301,0.00 005055,0.00000816,0.00005296,-0.00005038,-0.00011518,0.00005314,0.0000 4681,0.00001220,-0.04960577,-0.00001045,0.00001499,-0.00479239,-0.0038 5331,-0.00001540,-0.00478922,0.00386263,0.00002410,0.00682247,-0.00001 106,0.00024862,0.00001846,0.00008060,-0.00024910,0.00001812,-0.0000808 6,0.00000408,0.05940718,-0.00041233,-0.00015958,0.00016518,-0.00041213 ,0.00016008,0.00016393,-0.00042129,0.00012964,-0.00061376,-0.00020690, 0.00003706,-0.00043065,-0.00020675,-0.00003773,-0.00043075,-0.00042366 ,-0.00013214,-0.00061517,-0.00002558,-0.00001585,-0.00000057,-0.000025 35,0.00001565,-0.00000050,0.00000637,0.00000621,0.00006774,0.00023827, -0.00001907,0.00014357,0.00023824,0.00001932,0.00014362,0.00000657,-0. 00000618,0.00006767,0.07442414,-0.00000836,-0.07821888,-0.00161919,0.0 0155891,0.00010560,-0.00161852,-0.00155141,0.00010175,0.03160982,-0.00 000524,-0.00735656,-0.00023591,0.00002033,-0.00009895,-0.00023549,-0.0 0002062,-0.00009878,-0.05994004,0.00000124,0.07587070,-0.00013496,-0.0 0093170,-0.00044571,0.00042955,0.00043611,-0.00065937,-0.00013867,0.00 006322,-0.00037692,-0.23254649,0.07851164,-0.09314685,0.00230385,-0.00 221794,0.00215049,0.00047267,-0.00076665,0.00034898,-0.00004379,0.0000 2310,0.00008992,0.00008719,0.00001517,-0.00016056,0.00008484,-0.000336 99,-0.00039208,-0.02184873,0.00884109,-0.01155605,0.00067040,0.0001106 7,-0.00020050,-0.00003615,-0.00006275,0.00016137,-0.00113702,-0.000457 83,0.00084194,-0.00045274,0.00006311,-0.00003668,-0.00062232,-0.000264 01,0.00001134,-0.00030608,-0.00019112,0.00010759,-0.00003115,-0.000003 37,-0.00005538,0.00011416,0.00006691,-0.00018338,0.00006562,-0.0000402 2,0.00006188,0.25153193,-0.00084843,-0.00011252,-0.00105394,0.00087839 ,-0.00000587,-0.00214105,-0.01055451,0.00421516,-0.00534336,0.07742009 ,-0.08214841,0.04255849,0.02497163,-0.01184836,0.01194812,0.00064255,- 0.00356680,-0.00063461,-0.00002218,0.00008936,0.00015998,-0.00033239,0 .00011717,0.00003170,-0.00027817,0.00033839,0.00061427,-0.00947319,0.0 0432709,-0.00583389,0.00032418,-0.00374802,0.00061169,0.00001765,-0.00 031006,0.00126590,0.00025722,-0.00033426,0.00207716,0.00082448,0.00008 949,0.00008577,0.00060361,0.00015555,0.00105102,-0.00054436,-0.0003547 7,-0.00071691,-0.00020013,0.00004861,0.00002745,-0.00015266,-0.0000552 6,0.00004860,0.00003327,0.00001799,-0.00044216,-0.08265503,0.09138779, -0.00045155,0.00039819,-0.00027015,0.00085359,-0.00269003,-0.00506801, -0.02658738,0.01083054,-0.01595456,-0.09042598,0.04256019,-0.09480624, 0.00107489,-0.00214220,0.00023162,0.00007388,-0.00008097,-0.00118341,- 0.00009727,0.00013896,0.00045471,-0.00078589,0.00051431,-0.00051302,0. 00018270,-0.00027793,0.00113973,0.01471832,-0.00669215,0.00881103,0.00 008906,-0.00078656,-0.00012251,0.00005328,0.00008100,-0.00011353,0.001 00628,0.00203983,-0.00058743,-0.00083694,0.00046978,0.00007215,-0.0026 3038,0.00098443,0.00026038,0.00013256,0.00008982,0.00029205,0.00003820 ,-0.00006354,0.00004105,-0.00009923,-0.00015766,0.00040902,-0.00008757 ,-0.00011145,0.00021194,0.10187902,-0.04306312,0.10366097,0.00043010,- 0.00043704,-0.00065953,-0.00013571,0.00093094,-0.00044772,0.00047262,0 .00076894,0.00034744,0.00231340,0.00222750,0.00215178,-0.23248047,-0.0 7873043,-0.09299756,-0.00014301,-0.00006566,-0.00037902,0.00008706,-0. 00001546,-0.00016052,-0.00004379,-0.00002301,0.00009002,-0.00003617,0. 00006313,0.00016180,0.00067058,-0.00010915,-0.00020006,-0.02184900,-0. 00887144,-0.01154373,0.00008458,0.00033623,-0.00039239,-0.00113707,0.0 0045889,0.00084202,-0.00062217,0.00026371,0.00001132,-0.00045236,-0.00 006340,-0.00003653,-0.00030636,0.00019130,0.00010695,0.00011413,-0.000 06714,-0.00018325,-0.00003124,0.00000324,-0.00005537,0.00006562,0.0000 4034,0.00006162,0.00156294,-0.00006851,0.00020415,0.25146189,-0.000876 78,0.00000166,0.00213228,0.00084766,-0.00011068,0.00105349,-0.00064073 ,-0.00356557,0.00063876,-0.02496379,-0.01187427,-0.01192703,-0.0776343 3,-0.08235660,-0.04261861,0.01050814,0.00421029,0.00530947,0.00033106, 0.00011639,-0.00003282,0.00002196,0.00008886,-0.00015933,-0.00001744,- 0.00031229,-0.00126551,-0.00032218,-0.00374787,-0.00060569,0.00948681, 0.00434834,0.00583653,0.00027837,0.00033809,-0.00061309,-0.00025586,-0 .00034108,-0.00207720,-0.00060834,0.00015199,-0.00105083,-0.00082610,0 .00008819,-0.00008581,0.00054459,-0.00035341,0.00071803,0.00015256,-0. 00005504,-0.00004790,0.00020016,0.00004875,-0.00002748,-0.00003340,0.0 0001892,0.00044250,0.00006887,0.00152610,-0.00010304,0.08289253,0.0916 0162,0.00085394,0.00268189,-0.00507608,-0.00045281,-0.00039864,-0.0002 7125,0.00007492,0.00008499,-0.00118462,0.00111581,0.00216292,0.0002480 2,-0.09027852,-0.04261915,-0.09466400,-0.02660042,-0.01087545,-0.01594 533,-0.00078622,-0.00051569,-0.00051211,-0.00009725,-0.00013839,0.0004 5521,0.00005334,-0.00008064,-0.00011128,0.00008927,0.00079266,-0.00012 282,0.01469956,0.00670577,0.00879005,0.00018211,0.00027935,0.00114030, 0.00100756,-0.00203982,-0.00058052,-0.00262896,-0.00098534,0.00026378, -0.00083536,-0.00047016,0.00007309,0.00013169,-0.00008868,0.00029099,- 0.00009955,0.00015839,0.00040884,0.00003783,0.00006354,0.00004099,-0.0 0008756,0.00011173,0.00021100,0.00020399,0.00010239,0.00108918,0.10172 261,0.04312626,0.10351705,-0.00345522,0.00437076,0.00578871,-0.0003129 1,0.00028447,-0.00139908,0.00013148,-0.00172658,0.00026400,0.00016537, 0.00027479,-0.00071003,0.00056033,0.00056428,-0.00289029,-0.03775325,- 0.01273563,-0.01415212,-0.00174949,-0.00121721,-0.00060682,0.00057198, -0.00057576,-0.00057171,-0.00094324,-0.00059491,0.00056917,0.00028507, -0.00031415,0.00010483,0.00035274,0.00006316,0.00002326,0.00207734,0.0 0050087,-0.00042115,-0.10943963,0.03869015,-0.03765333,-0.14712678,-0. 04815656,-0.05090146,-0.02409360,-0.01980169,-0.01254867,0.00474742,0. 00954099,-0.00754001,-0.01749707,-0.00486983,-0.01563172,0.00046473,-0 .00283691,0.00107506,-0.01248898,0.03349816,-0.02046057,0.00030858,-0. 00069336,0.00111809,-0.00033395,0.00015104,0.00057736,0.33385458,0.001 51796,0.00056101,-0.00320487,0.00162819,-0.00048721,0.00136040,0.00007 541,-0.00270924,-0.00102862,0.00008320,-0.00053698,-0.00015299,-0.0001 8745,-0.00043911,-0.00019191,0.00584559,0.00692536,0.00664365,0.000415 82,0.00033654,0.00029978,-0.00042155,0.00037594,0.00008221,-0.00091605 ,0.00017618,0.00083121,-0.00022444,0.00046219,0.00026040,0.00032764,0. 00036819,-0.00012561,-0.00159034,0.00137790,0.00084310,0.01604191,-0.1 4715979,0.03825458,-0.01929532,-0.09550478,0.00185799,-0.01212168,-0.0 2401435,-0.00835963,0.00684374,-0.01064596,0.01453468,0.01190132,0.008 34417,0.00368720,-0.00042484,-0.00196890,0.00019618,0.00932994,-0.0042 2177,0.00330356,0.00022638,0.00039579,-0.00065291,0.00050046,-0.000220 40,0.00128857,-0.00700746,0.33792625,0.00231206,0.00008923,0.00221791, 0.00045798,0.00028450,0.00021820,0.00085229,-0.00148856,-0.00062942,-0 .00042595,0.00012634,-0.00050001,-0.00159778,0.00031058,-0.00076239,0. 00117851,0.00141839,0.00816533,0.00024764,0.00013177,-0.00025907,0.000 16218,-0.00016615,-0.00020663,-0.00076261,-0.00019783,0.00055634,0.000 24559,0.00011025,0.00026223,0.00088145,0.00002201,0.00133309,0.0000616 1,0.00032307,0.00013105,-0.03434484,0.05280701,-0.09681929,-0.05123486 ,-0.01449871,-0.08425196,-0.01437668,-0.00983601,-0.00444365,-0.021256 23,0.03342188,-0.01241234,-0.03488455,-0.01079358,-0.01028843,0.001348 67,-0.00185263,0.00109673,-0.00620699,0.00547717,0.00529860,0.00026186 ,-0.00055671,0.00047849,0.00109398,0.00080007,0.00146304,0.15052526,-0 .05789996,0.17572333,-0.00031211,-0.00028674,-0.00139803,-0.00345277,- 0.00436272,0.00579471,-0.03775611,0.01269332,-0.01417056,0.00056047,-0 .00056869,-0.00288944,0.00016552,-0.00027567,-0.00070963,0.00013079,0. 00172822,0.00026067,0.00057157,0.00057488,-0.00057264,-0.00174982,0.00 121531,-0.00060873,0.00207689,-0.00050128,-0.00041996,0.00035291,-0.00 006313,0.00002332,0.00028484,0.00031425,0.00010441,-0.00094388,0.00059 539,0.00056852,-0.10941689,-0.03873733,-0.03757275,-0.02410692,0.01978 064,-0.01258521,-0.14715478,0.04804984,-0.05098075,0.00475428,-0.00954 711,-0.00751800,0.00046338,0.00283971,0.00107039,-0.01749418,0.0048329 4,-0.01563821,-0.01247110,-0.03353575,-0.02040321,-0.00033365,-0.00015 014,0.00057816,0.00030838,0.00069520,0.00111665,0.01167449,-0.01254844 ,0.00546143,0.33384868,-0.00162735,-0.00049076,-0.00135980,-0.00151576 ,0.00056379,0.00321005,-0.00586222,0.00691471,-0.00664741,0.00018518,- 0.00043947,0.00019016,-0.00008362,-0.00053709,0.00015275,-0.00007281,- 0.00270437,0.00103220,0.00042191,0.00037649,-0.00008342,-0.00041628,0. 00033615,-0.00030103,0.00159073,0.00137641,-0.00084536,-0.00032616,0.0 0036820,0.00012723,0.00022478,0.00046180,-0.00026069,0.00091431,0.0001 7575,-0.00083034,-0.01608361,-0.14733494,-0.03818614,0.01209761,-0.023 97060,0.00838692,0.01918809,-0.09545549,-0.00186063,-0.00687277,-0.010 73293,-0.01454065,0.00042811,-0.00196474,-0.00019060,-0.01197045,0.008 35302,-0.00372489,-0.00934374,-0.00425431,-0.00329616,-0.00049868,-0.0 0022417,-0.00128550,-0.00022598,0.00039801,0.00065351,0.01259139,-0.06 934103,0.00196789,0.00725729,0.33812556,0.00046082,-0.00028313,0.00022 095,0.00231464,-0.00008548,0.00221268,0.00118898,-0.00141584,0.0081788 2,-0.00159799,-0.00031181,-0.00076214,-0.00042574,-0.00012646,-0.00050 005,0.00085180,0.00149240,-0.00063364,0.00016140,0.00016525,-0.0002067 7,0.00024839,-0.00013267,-0.00025835,0.00005907,-0.00032513,0.00013301 ,0.00088199,-0.00002002,0.00133290,0.00024526,-0.00011048,0.00026285,- 0.00076423,0.00019815,0.00055740,-0.03429600,-0.05273717,-0.09666741,- 0.01440109,0.00986260,-0.00447409,-0.05127277,0.01449595,-0.08427288,- 0.02123080,-0.03343359,-0.01233225,0.00134719,0.00185830,0.00109395,-0 .03486904,0.01074787,-0.01030015,-0.00618911,-0.00546380,0.00531325,0. 00109511,-0.00079678,0.00146653,0.00026201,0.00055695,0.00047647,0.005 44122,-0.00182701,0.01362885,0.15048887,0.05769192,0.17553009||0.00000 840,-0.00003150,0.00001117,0.00000838,0.00003149,0.00001112,0.00000445 ,0.00001898,-0.00003877,-0.00000026,0.00002498,-0.00002908,-0.00000031 ,-0.00002504,-0.00002908,0.00000455,-0.00001908,-0.00003884,0.00000759 ,0.00000282,-0.00000027,0.00000758,-0.00000282,-0.00000026,0.00000076, -0.00002409,-0.00000059,0.00000100,0.00000261,0.00000544,0.00000102,-0 .00000260,0.00000545,0.00000079,0.00002407,-0.00000066,0.00011858,0.00 000017,0.00025271,0.00014222,-0.00001730,0.00006354,0.00014215,0.00001 750,0.00006321,0.00001621,-0.00000002,0.00000283,-0.00007850,-0.000001 60,-0.00002307,-0.00007847,0.00000158,-0.00002306,0.00001022,-0.000000 03,-0.00003127,0.00001198,-0.00000134,0.00001028,0.00001197,0.00000141 ,0.00001032,-0.00017027,0.00014503,-0.00011074,-0.00017006,-0.00014523 ,-0.00011039|||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 10 minutes 17.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 11:36:02 2018.