Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7184. 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 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\exo opt+freq b3lyp_631gd .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.79312 -1.30233 -0.02995 C -0.41773 0.77892 -0.85053 H -0.45563 1.23127 -1.85995 C -0.41761 -0.77862 -0.8509 H -0.4558 -1.23057 -1.86046 H 0.81889 -2.4091 -0.04136 C 0.69357 -0.77249 1.42405 H -0.22516 -1.16747 1.89364 H 1.54024 -1.15982 2.01654 C 0.69342 0.77167 1.42451 H -0.22531 1.16619 1.89444 H 1.54008 1.15876 2.01723 C 2.02136 -0.67067 -0.6592 H 2.80177 -1.30785 -1.0432 C 0.79288 1.30239 -0.02915 H 0.8183 2.40915 -0.03998 C 2.02126 0.67138 -0.65873 H 2.80151 1.30891 -1.04244 O -1.67521 -1.15774 -0.2515 C -2.29447 -0.00009 0.33666 H -3.34959 -0.00013 0.02782 H -2.1182 -0.00003 1.42149 O -1.67553 1.15769 -0.25153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5537 estimate D2E/DX2 ! ! R2 R(1,6) 1.1071 estimate D2E/DX2 ! ! R3 R(1,7) 1.5507 estimate D2E/DX2 ! ! R4 R(1,13) 1.5177 estimate D2E/DX2 ! ! R5 R(2,3) 1.1068 estimate D2E/DX2 ! ! R6 R(2,4) 1.5575 estimate D2E/DX2 ! ! R7 R(2,15) 1.5538 estimate D2E/DX2 ! ! R8 R(2,23) 1.4437 estimate D2E/DX2 ! ! R9 R(4,5) 1.1068 estimate D2E/DX2 ! ! R10 R(4,19) 1.4438 estimate D2E/DX2 ! ! R11 R(7,8) 1.1048 estimate D2E/DX2 ! ! R12 R(7,9) 1.1036 estimate D2E/DX2 ! ! R13 R(7,10) 1.5442 estimate D2E/DX2 ! ! R14 R(10,11) 1.1048 estimate D2E/DX2 ! ! R15 R(10,12) 1.1036 estimate D2E/DX2 ! ! R16 R(10,15) 1.5507 estimate D2E/DX2 ! ! R17 R(13,14) 1.0782 estimate D2E/DX2 ! ! R18 R(13,17) 1.342 estimate D2E/DX2 ! ! R19 R(15,16) 1.1071 estimate D2E/DX2 ! ! R20 R(15,17) 1.5177 estimate D2E/DX2 ! ! R21 R(17,18) 1.0782 estimate D2E/DX2 ! ! R22 R(19,20) 1.4386 estimate D2E/DX2 ! ! R23 R(20,21) 1.0994 estimate D2E/DX2 ! ! R24 R(20,22) 1.0991 estimate D2E/DX2 ! ! R25 R(20,23) 1.4386 estimate D2E/DX2 ! ! A1 A(4,1,6) 110.4656 estimate D2E/DX2 ! ! A2 A(4,1,7) 109.2823 estimate D2E/DX2 ! ! A3 A(4,1,13) 105.7394 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.6536 estimate D2E/DX2 ! ! A5 A(6,1,13) 113.1378 estimate D2E/DX2 ! ! A6 A(7,1,13) 107.367 estimate D2E/DX2 ! ! A7 A(3,2,4) 114.1101 estimate D2E/DX2 ! ! A8 A(3,2,15) 111.7844 estimate D2E/DX2 ! ! A9 A(3,2,23) 103.965 estimate D2E/DX2 ! ! A10 A(4,2,15) 109.6924 estimate D2E/DX2 ! ! A11 A(4,2,23) 105.2199 estimate D2E/DX2 ! ! A12 A(15,2,23) 111.7822 estimate D2E/DX2 ! ! A13 A(1,4,2) 109.6939 estimate D2E/DX2 ! ! A14 A(1,4,5) 111.7902 estimate D2E/DX2 ! ! A15 A(1,4,19) 111.7697 estimate D2E/DX2 ! ! A16 A(2,4,5) 114.1152 estimate D2E/DX2 ! ! A17 A(2,4,19) 105.2136 estimate D2E/DX2 ! ! A18 A(5,4,19) 103.9699 estimate D2E/DX2 ! ! A19 A(1,7,8) 109.2551 estimate D2E/DX2 ! ! A20 A(1,7,9) 109.5251 estimate D2E/DX2 ! ! A21 A(1,7,10) 109.9963 estimate D2E/DX2 ! ! A22 A(8,7,9) 106.5174 estimate D2E/DX2 ! ! A23 A(8,7,10) 110.9346 estimate D2E/DX2 ! ! A24 A(9,7,10) 110.5411 estimate D2E/DX2 ! ! A25 A(7,10,11) 110.9347 estimate D2E/DX2 ! ! A26 A(7,10,12) 110.5383 estimate D2E/DX2 ! ! A27 A(7,10,15) 109.9962 estimate D2E/DX2 ! ! A28 A(11,10,12) 106.5153 estimate D2E/DX2 ! ! A29 A(11,10,15) 109.2603 estimate D2E/DX2 ! ! A30 A(12,10,15) 109.5248 estimate D2E/DX2 ! ! A31 A(1,13,14) 119.1739 estimate D2E/DX2 ! ! A32 A(1,13,17) 114.5813 estimate D2E/DX2 ! ! A33 A(14,13,17) 126.2382 estimate D2E/DX2 ! ! A34 A(2,15,10) 109.2855 estimate D2E/DX2 ! ! A35 A(2,15,16) 110.4578 estimate D2E/DX2 ! ! A36 A(2,15,17) 105.7378 estimate D2E/DX2 ! ! A37 A(10,15,16) 110.6575 estimate D2E/DX2 ! ! A38 A(10,15,17) 107.3663 estimate D2E/DX2 ! ! A39 A(16,15,17) 113.1408 estimate D2E/DX2 ! ! A40 A(13,17,15) 114.5802 estimate D2E/DX2 ! ! A41 A(13,17,18) 126.2372 estimate D2E/DX2 ! ! A42 A(15,17,18) 119.1762 estimate D2E/DX2 ! ! A43 A(4,19,20) 109.4739 estimate D2E/DX2 ! ! A44 A(19,20,21) 107.3522 estimate D2E/DX2 ! ! A45 A(19,20,22) 109.5453 estimate D2E/DX2 ! ! A46 A(19,20,23) 107.1734 estimate D2E/DX2 ! ! A47 A(21,20,22) 115.5445 estimate D2E/DX2 ! ! A48 A(21,20,23) 107.3426 estimate D2E/DX2 ! ! A49 A(22,20,23) 109.5443 estimate D2E/DX2 ! ! A50 A(2,23,20) 109.471 estimate D2E/DX2 ! ! D1 D(6,1,4,2) -178.6941 estimate D2E/DX2 ! ! D2 D(6,1,4,5) -51.0727 estimate D2E/DX2 ! ! D3 D(6,1,4,19) 65.0061 estimate D2E/DX2 ! ! D4 D(7,1,4,2) 59.3399 estimate D2E/DX2 ! ! D5 D(7,1,4,5) -173.0388 estimate D2E/DX2 ! ! D6 D(7,1,4,19) -56.96 estimate D2E/DX2 ! ! D7 D(13,1,4,2) -55.9468 estimate D2E/DX2 ! ! D8 D(13,1,4,5) 71.6745 estimate D2E/DX2 ! ! D9 D(13,1,4,19) -172.2467 estimate D2E/DX2 ! ! D10 D(4,1,7,8) 62.475 estimate D2E/DX2 ! ! D11 D(4,1,7,9) 178.7959 estimate D2E/DX2 ! ! D12 D(4,1,7,10) -59.5215 estimate D2E/DX2 ! ! D13 D(6,1,7,8) -59.3778 estimate D2E/DX2 ! ! D14 D(6,1,7,9) 56.9431 estimate D2E/DX2 ! ! D15 D(6,1,7,10) 178.6257 estimate D2E/DX2 ! ! D16 D(13,1,7,8) 176.7129 estimate D2E/DX2 ! ! D17 D(13,1,7,9) -66.9662 estimate D2E/DX2 ! ! D18 D(13,1,7,10) 54.7164 estimate D2E/DX2 ! ! D19 D(4,1,13,14) -121.7963 estimate D2E/DX2 ! ! D20 D(4,1,13,17) 59.0781 estimate D2E/DX2 ! ! D21 D(6,1,13,14) -0.7673 estimate D2E/DX2 ! ! D22 D(6,1,13,17) -179.8929 estimate D2E/DX2 ! ! D23 D(7,1,13,14) 121.6129 estimate D2E/DX2 ! ! D24 D(7,1,13,17) -57.5128 estimate D2E/DX2 ! ! D25 D(3,2,4,1) 126.293 estimate D2E/DX2 ! ! D26 D(3,2,4,5) -0.02 estimate D2E/DX2 ! ! D27 D(3,2,4,19) -113.3381 estimate D2E/DX2 ! ! D28 D(15,2,4,1) -0.007 estimate D2E/DX2 ! ! D29 D(15,2,4,5) -126.32 estimate D2E/DX2 ! ! D30 D(15,2,4,19) 120.3619 estimate D2E/DX2 ! ! D31 D(23,2,4,1) -120.3933 estimate D2E/DX2 ! ! D32 D(23,2,4,5) 113.2936 estimate D2E/DX2 ! ! D33 D(23,2,4,19) -0.0245 estimate D2E/DX2 ! ! D34 D(3,2,15,10) 173.061 estimate D2E/DX2 ! ! D35 D(3,2,15,16) 51.0929 estimate D2E/DX2 ! ! D36 D(3,2,15,17) -71.6525 estimate D2E/DX2 ! ! D37 D(4,2,15,10) -59.33 estimate D2E/DX2 ! ! D38 D(4,2,15,16) 178.7019 estimate D2E/DX2 ! ! D39 D(4,2,15,17) 55.9565 estimate D2E/DX2 ! ! D40 D(23,2,15,10) 56.984 estimate D2E/DX2 ! ! D41 D(23,2,15,16) -64.9841 estimate D2E/DX2 ! ! D42 D(23,2,15,17) 172.2705 estimate D2E/DX2 ! ! D43 D(3,2,23,20) 131.5328 estimate D2E/DX2 ! ! D44 D(4,2,23,20) 11.2751 estimate D2E/DX2 ! ! D45 D(15,2,23,20) -107.7236 estimate D2E/DX2 ! ! D46 D(1,4,19,20) 107.7556 estimate D2E/DX2 ! ! D47 D(2,4,19,20) -11.2346 estimate D2E/DX2 ! ! D48 D(5,4,19,20) -131.4975 estimate D2E/DX2 ! ! D49 D(1,7,10,11) 121.0001 estimate D2E/DX2 ! ! D50 D(1,7,10,12) -121.0729 estimate D2E/DX2 ! ! D51 D(1,7,10,15) -0.0001 estimate D2E/DX2 ! ! D52 D(8,7,10,11) 0.0065 estimate D2E/DX2 ! ! D53 D(8,7,10,12) 117.9335 estimate D2E/DX2 ! ! D54 D(8,7,10,15) -120.9937 estimate D2E/DX2 ! ! D55 D(9,7,10,11) -117.9248 estimate D2E/DX2 ! ! D56 D(9,7,10,12) 0.0022 estimate D2E/DX2 ! ! D57 D(9,7,10,15) 121.0751 estimate D2E/DX2 ! ! D58 D(7,10,15,2) 59.5187 estimate D2E/DX2 ! ! D59 D(7,10,15,16) -178.6335 estimate D2E/DX2 ! ! D60 D(7,10,15,17) -54.7184 estimate D2E/DX2 ! ! D61 D(11,10,15,2) -62.4813 estimate D2E/DX2 ! ! D62 D(11,10,15,16) 59.3665 estimate D2E/DX2 ! ! D63 D(11,10,15,17) -176.7185 estimate D2E/DX2 ! ! D64 D(12,10,15,2) -178.8025 estimate D2E/DX2 ! ! D65 D(12,10,15,16) -56.9547 estimate D2E/DX2 ! ! D66 D(12,10,15,17) 66.9603 estimate D2E/DX2 ! ! D67 D(1,13,17,15) -0.0046 estimate D2E/DX2 ! ! D68 D(1,13,17,18) 179.064 estimate D2E/DX2 ! ! D69 D(14,13,17,15) -179.0581 estimate D2E/DX2 ! ! D70 D(14,13,17,18) 0.0106 estimate D2E/DX2 ! ! D71 D(2,15,17,13) -59.0728 estimate D2E/DX2 ! ! D72 D(2,15,17,18) 121.7875 estimate D2E/DX2 ! ! D73 D(10,15,17,13) 57.5206 estimate D2E/DX2 ! ! D74 D(10,15,17,18) -121.6191 estimate D2E/DX2 ! ! D75 D(16,15,17,13) 179.9071 estimate D2E/DX2 ! ! D76 D(16,15,17,18) 0.7675 estimate D2E/DX2 ! ! D77 D(4,19,20,21) 133.541 estimate D2E/DX2 ! ! D78 D(4,19,20,22) -100.279 estimate D2E/DX2 ! ! D79 D(4,19,20,23) 18.4893 estimate D2E/DX2 ! ! D80 D(19,20,23,2) -18.5058 estimate D2E/DX2 ! ! D81 D(21,20,23,2) -133.5639 estimate D2E/DX2 ! ! D82 D(22,20,23,2) 100.2631 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793123 -1.302328 -0.029953 2 6 0 -0.417727 0.778919 -0.850531 3 1 0 -0.455633 1.231270 -1.859945 4 6 0 -0.417611 -0.778618 -0.850904 5 1 0 -0.455800 -1.230572 -1.860460 6 1 0 0.818889 -2.409101 -0.041363 7 6 0 0.693568 -0.772491 1.424045 8 1 0 -0.225159 -1.167465 1.893640 9 1 0 1.540238 -1.159820 2.016540 10 6 0 0.693424 0.771673 1.424510 11 1 0 -0.225314 1.166192 1.894442 12 1 0 1.540076 1.158758 2.017227 13 6 0 2.021357 -0.670671 -0.659199 14 1 0 2.801767 -1.307845 -1.043196 15 6 0 0.792881 1.302394 -0.029147 16 1 0 0.818304 2.409152 -0.039976 17 6 0 2.021261 0.671378 -0.658734 18 1 0 2.801514 1.308910 -1.042436 19 8 0 -1.675210 -1.157735 -0.251499 20 6 0 -2.294471 -0.000087 0.336661 21 1 0 -3.349588 -0.000126 0.027815 22 1 0 -2.118202 -0.000033 1.421492 23 8 0 -1.675529 1.157693 -0.251534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.543835 0.000000 3 H 3.365617 1.106786 0.000000 4 C 1.553740 1.557537 2.249280 0.000000 5 H 2.217141 2.249324 2.461842 1.106763 0.000000 6 H 1.107132 3.513893 4.264264 2.200628 2.514533 7 C 1.550725 2.969098 4.015011 2.531827 3.509823 8 H 2.180664 3.369862 4.460543 2.778626 3.761708 9 H 2.183260 3.976485 4.972720 3.492953 4.361227 10 C 2.535130 2.531901 3.509873 2.969059 4.015063 11 H 3.291520 2.778827 3.762008 3.369894 4.460593 12 H 3.287222 3.493037 4.361258 3.976448 4.972814 13 C 1.517729 2.843774 3.345841 2.448871 2.809417 14 H 2.249743 3.841464 4.210088 3.268249 3.359410 15 C 2.604722 1.553792 2.217130 2.543853 3.365832 16 H 3.711579 2.200553 2.514480 3.513825 4.264398 17 C 2.408154 2.448880 2.809162 2.843856 3.346250 18 H 3.446349 3.268215 3.359071 3.841513 4.210490 19 O 2.482470 2.385525 3.127589 1.443804 2.020154 20 C 3.370975 2.353390 3.118115 2.353513 3.118035 21 H 4.342939 3.158198 3.668099 3.158273 3.667913 22 H 3.504066 2.942868 3.879184 2.943126 3.879306 23 O 3.492140 1.443722 2.020036 2.385561 3.127330 6 7 8 9 10 6 H 0.000000 7 C 2.200368 0.000000 8 H 2.525061 1.104800 0.000000 9 H 2.513168 1.103596 1.769686 0.000000 10 C 3.504547 1.544164 2.196391 2.190493 0.000000 11 H 4.197669 2.196385 2.333657 2.922741 1.104790 12 H 4.181808 2.190471 2.922780 2.318578 1.103616 13 C 2.202224 2.472508 3.436659 2.762304 2.861050 14 H 2.479564 3.289131 4.219833 3.312907 3.854747 15 C 3.711606 2.535109 3.291461 3.287229 1.550702 16 H 4.818253 3.504535 4.197603 4.181867 2.200375 17 C 3.363955 2.861030 3.865535 3.277462 2.472472 18 H 4.330884 3.854763 4.890166 4.128290 3.289147 19 O 2.798322 2.926939 2.589279 3.934858 3.484544 20 C 3.954651 3.272215 2.840600 4.344188 3.272086 21 H 4.814992 4.346621 3.821785 5.404657 4.346536 22 H 4.070633 2.915947 2.273639 3.883732 2.915610 23 O 4.357558 3.485082 3.480187 4.566857 2.927469 11 12 13 14 15 11 H 0.000000 12 H 1.769670 0.000000 13 C 3.865576 3.277453 0.000000 14 H 4.890173 4.128218 1.078186 0.000000 15 C 2.180703 2.183249 2.408133 3.446341 0.000000 16 H 2.525086 2.513270 3.363939 4.330894 1.107103 17 C 3.436662 2.762218 1.342049 2.162019 1.517721 18 H 4.219871 3.312900 2.162003 2.616755 2.249756 19 O 3.479640 4.566325 3.750741 4.548916 3.491869 20 C 2.840475 4.344073 4.479709 5.439290 3.370759 21 H 3.821738 5.404589 5.456067 6.379370 4.342793 22 H 2.273057 3.883387 4.681344 5.656072 3.503580 23 O 2.590060 3.935403 4.144402 5.172213 2.482628 16 17 18 19 20 16 H 0.000000 17 C 2.202232 0.000000 18 H 2.479633 1.078179 0.000000 19 O 4.357182 4.144321 5.172135 0.000000 20 C 3.954195 4.479645 5.439158 1.438598 0.000000 21 H 4.814617 5.456032 6.379269 2.054657 1.099390 22 H 4.069782 4.681163 5.655783 2.082166 1.099058 23 O 2.798233 3.750809 4.548880 2.315428 1.438582 21 22 23 21 H 0.000000 22 H 1.859744 0.000000 23 O 2.054520 2.082139 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793123 -1.302328 -0.029953 2 6 0 -0.417727 0.778919 -0.850531 3 1 0 -0.455633 1.231270 -1.859945 4 6 0 -0.417611 -0.778618 -0.850904 5 1 0 -0.455800 -1.230572 -1.860460 6 1 0 0.818889 -2.409101 -0.041363 7 6 0 0.693568 -0.772491 1.424045 8 1 0 -0.225159 -1.167465 1.893640 9 1 0 1.540238 -1.159820 2.016540 10 6 0 0.693424 0.771673 1.424510 11 1 0 -0.225314 1.166192 1.894442 12 1 0 1.540076 1.158758 2.017227 13 6 0 2.021357 -0.670671 -0.659199 14 1 0 2.801767 -1.307845 -1.043196 15 6 0 0.792881 1.302394 -0.029147 16 1 0 0.818304 2.409152 -0.039976 17 6 0 2.021261 0.671378 -0.658734 18 1 0 2.801514 1.308910 -1.042436 19 8 0 -1.675210 -1.157735 -0.251499 20 6 0 -2.294471 -0.000087 0.336661 21 1 0 -3.349588 -0.000126 0.027815 22 1 0 -2.118202 -0.000033 1.421492 23 8 0 -1.675529 1.157693 -0.251534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948860 1.1849039 1.0821943 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.498785110005 -2.461043159910 -0.056603059040 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.498785110005 -2.461043159910 -0.056603059040 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.498785110005 -2.461043159910 -0.056603059040 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.498785110005 -2.461043159910 -0.056603059040 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.789389907073 1.471943609886 -1.607270749711 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 -0.789389907073 1.471943609886 -1.607270749711 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 -0.789389907073 1.471943609886 -1.607270749711 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.789389907073 1.471943609886 -1.607270749711 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.861021893920 2.326763113472 -3.514786764412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -0.861021893920 2.326763113472 -3.514786764412 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -0.789170602247 -1.471374761943 -1.607975617559 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 12 SP 3 bf 34 - 37 -0.789170602247 -1.471374761943 -1.607975617559 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 13 SP 1 bf 38 - 41 -0.789170602247 -1.471374761943 -1.607975617559 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -0.789170602247 -1.471374761943 -1.607975617559 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.861337325507 -2.325444048974 -3.515759973370 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.861337325507 -2.325444048974 -3.515759973370 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 1.547475862184 -4.552541019585 -0.078164834216 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 1.547475862184 -4.552541019585 -0.078164834216 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 1.310653391987 -1.459796341015 2.691054958723 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 1.310653391987 -1.459796341015 2.691054958723 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 1.310653391987 -1.459796341015 2.691054958723 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 1.310653391987 -1.459796341015 2.691054958723 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.425489004406 -2.206189087602 3.578460902096 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.425489004406 -2.206189087602 3.578460902096 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 2.910627840938 -2.191742021831 3.810708243827 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 2.910627840938 -2.191742021831 3.810708243827 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 1.310381175659 1.458250723237 2.691933681375 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 C10 Shell 28 SP 3 bf 72 - 75 1.310381175659 1.458250723237 2.691933681375 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 C10 Shell 29 SP 1 bf 76 - 79 1.310381175659 1.458250723237 2.691933681375 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 1.310381175659 1.458250723237 2.691933681375 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -0.425782056684 2.203783530480 3.579976462454 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -0.425782056684 2.203783530480 3.579976462454 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 2.910321561513 2.189735415893 3.812006485681 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 2.910321561513 2.189735415893 3.812006485681 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 3.819810957930 -1.267384343819 -1.245705669254 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 36 SP 3 bf 91 - 94 3.819810957930 -1.267384343819 -1.245705669254 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 37 SP 1 bf 95 - 98 3.819810957930 -1.267384343819 -1.245705669254 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 3.819810957930 -1.267384343819 -1.245705669254 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.294572168811 -2.471468654415 -1.971354835104 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.294572168811 -2.471468654415 -1.971354835104 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.498327634743 2.461168072377 -0.055079939777 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 1.498327634743 2.461168072377 -0.055079939777 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 1.498327634743 2.461168072377 -0.055079939777 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.498327634743 2.461168072377 -0.055079939777 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 1.546370073581 4.552637589334 -0.075543784070 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 1.546370073581 4.552637589334 -0.075543784070 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 3.819629460991 1.268720723089 -1.244826946602 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 3.819629460991 1.268720723089 -1.244826946602 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 3.819629460991 1.268720723089 -1.244826946602 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 3.819629460991 1.268720723089 -1.244826946602 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.294093905815 2.473481652429 -1.969918643243 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.294093905815 2.473481652429 -1.969918643243 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.165688273726 -2.187802142258 -0.475264324876 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.165688273726 -2.187802142258 -0.475264324876 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.165688273726 -2.187802142258 -0.475264324876 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.165688273726 -2.187802142258 -0.475264324876 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -4.335922040297 -0.000164502380 0.636196997442 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 C20 Shell 58 SP 3 bf 157 - 160 -4.335922040297 -0.000164502380 0.636196997442 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 C20 Shell 59 SP 1 bf 161 - 164 -4.335922040297 -0.000164502380 0.636196997442 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -4.335922040297 -0.000164502380 0.636196997442 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -6.329804208447 -0.000238267134 0.052562640204 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -6.329804208447 -0.000238267134 0.052562640204 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 -4.002821904583 -0.000062446237 2.686230487906 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 -4.002821904583 -0.000062446237 2.686230487906 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.166291239959 2.187722658138 -0.475330465291 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 -3.166291239959 2.187722658138 -0.475330465291 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 -3.166291239959 2.187722658138 -0.475330465291 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.166291239959 2.187722658138 -0.475330465291 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 675.1421006672 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= 7.04D-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) = -500.580174470 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.14763 -19.14762 -10.27742 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19395 -10.19392 -10.18545 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06641 -0.98005 -0.86155 -0.74916 Alpha occ. eigenvalues -- -0.74812 -0.74032 -0.63809 -0.61420 -0.59072 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50805 -0.49502 -0.47926 Alpha occ. eigenvalues -- -0.44841 -0.43073 -0.42884 -0.40658 -0.40356 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35263 -0.32933 Alpha occ. eigenvalues -- -0.32197 -0.30265 -0.30190 -0.26084 -0.25982 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01186 0.07741 0.09618 0.10964 0.12296 Alpha virt. eigenvalues -- 0.13058 0.13837 0.14128 0.15497 0.17105 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19825 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21296 0.22477 0.22574 0.24147 0.24400 Alpha virt. eigenvalues -- 0.25303 0.27977 0.31423 0.34449 0.39525 Alpha virt. eigenvalues -- 0.42256 0.48623 0.49998 0.51480 0.53130 Alpha virt. eigenvalues -- 0.54810 0.55662 0.56265 0.59283 0.59884 Alpha virt. eigenvalues -- 0.60435 0.62275 0.63954 0.64069 0.66157 Alpha virt. eigenvalues -- 0.67635 0.67881 0.71030 0.71288 0.76818 Alpha virt. eigenvalues -- 0.79119 0.80528 0.80981 0.82927 0.83012 Alpha virt. eigenvalues -- 0.83963 0.84420 0.85294 0.85983 0.86573 Alpha virt. eigenvalues -- 0.87999 0.89807 0.91348 0.91366 0.93358 Alpha virt. eigenvalues -- 0.93764 0.94214 0.96163 1.03125 1.03658 Alpha virt. eigenvalues -- 1.07405 1.10331 1.11339 1.16173 1.17370 Alpha virt. eigenvalues -- 1.20410 1.22200 1.25962 1.30552 1.33185 Alpha virt. eigenvalues -- 1.37720 1.39368 1.49002 1.49422 1.53748 Alpha virt. eigenvalues -- 1.58191 1.58974 1.63604 1.64052 1.67746 Alpha virt. eigenvalues -- 1.69807 1.71822 1.73130 1.76150 1.77604 Alpha virt. eigenvalues -- 1.79275 1.82334 1.82692 1.86581 1.89713 Alpha virt. eigenvalues -- 1.92388 1.93219 1.96645 1.99088 2.00906 Alpha virt. eigenvalues -- 2.02538 2.04854 2.05062 2.07266 2.10165 Alpha virt. eigenvalues -- 2.11857 2.12480 2.18823 2.19882 2.20269 Alpha virt. eigenvalues -- 2.23605 2.25154 2.30637 2.35097 2.37164 Alpha virt. eigenvalues -- 2.38501 2.40621 2.42825 2.43784 2.44721 Alpha virt. eigenvalues -- 2.47304 2.53460 2.57484 2.60868 2.66169 Alpha virt. eigenvalues -- 2.66689 2.69716 2.69736 2.73110 2.77436 Alpha virt. eigenvalues -- 2.78647 2.82346 2.87195 2.89518 2.91333 Alpha virt. eigenvalues -- 2.99833 3.15191 3.99734 4.17101 4.18463 Alpha virt. eigenvalues -- 4.26440 4.28147 4.41683 4.42834 4.55720 Alpha virt. eigenvalues -- 4.56500 4.70946 5.02849 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14762 -10.27742 -10.24072 -10.24054 1 1 C 1S 0.00000 0.00001 0.00006 0.00129 -0.00122 2 2S 0.00001 0.00005 0.00022 -0.00023 0.00062 3 2PX 0.00000 -0.00006 0.00000 0.00007 0.00024 4 2PY -0.00001 0.00001 0.00004 -0.00006 0.00006 5 2PZ 0.00000 0.00002 0.00002 0.00000 0.00026 6 3S -0.00033 0.00040 -0.00141 0.00332 -0.00736 7 3PX 0.00002 0.00033 0.00033 -0.00180 0.00265 8 3PY -0.00015 0.00016 -0.00080 0.00066 -0.00253 9 3PZ -0.00015 -0.00021 -0.00060 -0.00052 0.00021 10 4XX -0.00002 0.00000 0.00002 -0.00022 0.00013 11 4YY -0.00001 0.00003 0.00004 -0.00013 0.00024 12 4ZZ 0.00000 0.00002 0.00004 -0.00023 0.00027 13 4XY 0.00000 0.00003 0.00003 -0.00001 0.00006 14 4XZ 0.00002 -0.00001 0.00004 -0.00006 0.00007 15 4YZ -0.00001 0.00000 -0.00003 0.00004 -0.00001 16 2 C 1S 0.00000 0.00000 -0.00018 0.70164 0.70320 17 2S 0.00016 0.00007 -0.00041 0.03499 0.03657 18 2PX -0.00030 -0.00002 0.00003 -0.00036 -0.00026 19 2PY 0.00012 0.00002 0.00015 -0.00010 0.00002 20 2PZ 0.00013 0.00001 -0.00002 0.00042 0.00053 21 3S -0.00203 -0.00006 0.00131 -0.01056 -0.02667 22 3PX 0.00136 -0.00018 -0.00063 -0.00027 -0.00017 23 3PY -0.00041 -0.00016 -0.00045 -0.00072 0.00519 24 3PZ -0.00047 0.00014 0.00087 -0.00158 -0.00538 25 4XX 0.00023 0.00000 0.00007 -0.00615 -0.00588 26 4YY 0.00009 -0.00004 -0.00008 -0.00639 -0.00577 27 4ZZ 0.00006 0.00000 -0.00006 -0.00607 -0.00566 28 4XY -0.00009 -0.00003 0.00003 -0.00005 0.00001 29 4XZ -0.00010 -0.00001 -0.00013 -0.00005 -0.00002 30 4YZ 0.00005 0.00002 -0.00002 -0.00012 0.00002 31 3 H 1S 0.00011 0.00002 0.00004 -0.00019 0.00010 32 2S 0.00005 0.00007 0.00021 0.00147 0.00075 33 4 C 1S -0.00001 0.00000 -0.00018 0.70282 -0.70202 34 2S 0.00002 0.00017 -0.00041 0.03506 -0.03651 35 2PX 0.00008 -0.00029 0.00003 -0.00036 0.00026 36 2PY 0.00002 -0.00012 -0.00015 0.00010 0.00002 37 2PZ -0.00004 0.00012 -0.00002 0.00042 -0.00053 38 3S 0.00064 -0.00193 0.00131 -0.01060 0.02665 39 3PX -0.00063 0.00122 -0.00063 -0.00027 0.00017 40 3PY 0.00001 0.00043 0.00045 0.00071 0.00519 41 3PZ 0.00029 -0.00040 0.00087 -0.00159 0.00539 42 4XX -0.00008 0.00022 0.00007 -0.00616 0.00587 43 4YY -0.00007 0.00007 -0.00008 -0.00640 0.00576 44 4ZZ -0.00002 0.00006 -0.00006 -0.00608 0.00565 45 4XY -0.00001 0.00010 -0.00003 0.00005 0.00001 46 4XZ 0.00002 -0.00010 -0.00013 -0.00005 0.00002 47 4YZ 0.00000 -0.00006 0.00001 0.00012 0.00002 48 5 H 1S -0.00002 0.00011 0.00004 -0.00019 -0.00010 49 2S 0.00005 0.00007 0.00020 0.00147 -0.00075 50 6 H 1S 0.00000 0.00002 0.00001 -0.00014 0.00010 51 2S -0.00002 0.00003 -0.00023 0.00015 -0.00026 52 7 C 1S -0.00002 -0.00001 -0.00006 -0.00010 0.00017 53 2S -0.00005 -0.00004 -0.00014 -0.00021 0.00045 54 2PX 0.00004 -0.00004 0.00011 0.00012 -0.00014 55 2PY -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 56 2PZ 0.00002 -0.00004 0.00000 0.00015 -0.00027 57 3S 0.00036 0.00021 0.00111 0.00006 -0.00066 58 3PX -0.00022 0.00006 -0.00034 -0.00053 0.00152 59 3PY 0.00008 -0.00010 -0.00011 0.00016 -0.00105 60 3PZ -0.00023 0.00011 -0.00055 -0.00021 0.00027 61 4XX -0.00004 0.00001 -0.00009 -0.00006 0.00011 62 4YY -0.00002 0.00000 -0.00007 -0.00010 0.00014 63 4ZZ -0.00002 -0.00001 -0.00001 -0.00006 0.00016 64 4XY -0.00001 0.00001 0.00005 -0.00002 0.00009 65 4XZ -0.00001 0.00003 -0.00002 0.00005 -0.00006 66 4YZ -0.00001 0.00000 0.00002 0.00001 0.00008 67 8 H 1S -0.00005 0.00007 -0.00009 -0.00002 0.00017 68 2S -0.00002 -0.00020 -0.00021 -0.00038 0.00045 69 9 H 1S 0.00002 -0.00003 0.00000 0.00003 -0.00008 70 2S 0.00011 -0.00009 0.00018 0.00047 -0.00094 71 10 C 1S 0.00000 -0.00002 -0.00006 -0.00010 -0.00017 72 2S -0.00002 -0.00006 -0.00014 -0.00021 -0.00045 73 2PX -0.00005 0.00002 0.00011 0.00012 0.00014 74 2PY 0.00001 0.00002 0.00005 0.00005 -0.00005 75 2PZ -0.00004 0.00001 0.00000 0.00015 0.00027 76 3S 0.00007 0.00041 0.00111 0.00005 0.00066 77 3PX 0.00013 -0.00018 -0.00034 -0.00053 -0.00153 78 3PY 0.00012 -0.00005 0.00011 -0.00016 -0.00105 79 3PZ 0.00018 -0.00018 -0.00055 -0.00021 -0.00027 80 4XX 0.00002 -0.00003 -0.00009 -0.00006 -0.00011 81 4YY 0.00001 -0.00002 -0.00007 -0.00010 -0.00014 82 4ZZ 0.00000 -0.00002 -0.00001 -0.00006 -0.00016 83 4XY -0.00001 0.00000 -0.00005 0.00002 0.00009 84 4XZ 0.00003 0.00000 -0.00002 0.00005 0.00006 85 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 86 11 H 1S 0.00008 -0.00003 -0.00009 -0.00002 -0.00017 87 2S -0.00018 -0.00009 -0.00021 -0.00038 -0.00045 88 12 H 1S -0.00004 0.00001 0.00000 0.00003 0.00008 89 2S -0.00013 0.00008 0.00018 0.00047 0.00094 90 13 C 1S -0.00001 0.00003 -0.00002 -0.00009 0.00008 91 2S -0.00004 0.00014 -0.00008 -0.00022 0.00019 92 2PX 0.00001 -0.00003 0.00001 0.00007 -0.00009 93 2PY 0.00002 0.00001 -0.00005 -0.00001 -0.00004 94 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 95 3S 0.00057 -0.00098 0.00016 0.00057 0.00049 96 3PX -0.00034 0.00055 -0.00030 -0.00022 -0.00003 97 3PY 0.00027 -0.00011 0.00027 -0.00010 0.00075 98 3PZ 0.00013 -0.00014 0.00013 0.00006 0.00001 99 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 100 4YY -0.00001 0.00004 -0.00002 -0.00005 0.00014 101 4ZZ -0.00001 0.00007 -0.00003 -0.00011 0.00011 102 4XY -0.00001 -0.00001 0.00000 0.00001 0.00004 103 4XZ 0.00000 0.00001 -0.00002 0.00005 -0.00007 104 4YZ 0.00000 0.00001 0.00000 -0.00006 0.00003 105 14 H 1S 0.00002 0.00000 0.00003 0.00001 0.00002 106 2S 0.00012 -0.00013 0.00016 -0.00001 0.00013 107 15 C 1S 0.00001 0.00000 0.00006 0.00129 0.00123 108 2S 0.00004 0.00002 0.00022 -0.00023 -0.00062 109 2PX -0.00005 -0.00002 0.00000 0.00007 -0.00024 110 2PY -0.00001 0.00001 -0.00004 0.00006 0.00006 111 2PZ 0.00001 0.00000 0.00002 0.00000 -0.00026 112 3S 0.00048 -0.00018 -0.00142 0.00331 0.00736 113 3PX 0.00030 0.00013 0.00033 -0.00179 -0.00265 114 3PY -0.00020 0.00009 0.00080 -0.00065 -0.00253 115 3PZ -0.00015 -0.00022 -0.00060 -0.00052 -0.00021 116 4XX 0.00001 -0.00002 0.00002 -0.00022 -0.00013 117 4YY 0.00003 0.00000 0.00004 -0.00012 -0.00024 118 4ZZ 0.00002 0.00000 0.00004 -0.00023 -0.00027 119 4XY -0.00003 -0.00001 -0.00003 0.00001 0.00006 120 4XZ -0.00001 0.00001 0.00004 -0.00006 -0.00007 121 4YZ -0.00001 0.00001 0.00003 -0.00004 -0.00001 122 16 H 1S 0.00002 0.00000 0.00001 -0.00014 -0.00010 123 2S 0.00004 -0.00001 -0.00023 0.00015 0.00026 124 17 C 1S 0.00003 0.00000 -0.00002 -0.00009 -0.00008 125 2S 0.00014 0.00001 -0.00008 -0.00022 -0.00019 126 2PX -0.00003 0.00000 0.00001 0.00007 0.00009 127 2PY 0.00000 -0.00002 0.00005 0.00001 -0.00004 128 2PZ 0.00000 -0.00001 0.00002 -0.00002 -0.00011 129 3S -0.00112 0.00020 0.00017 0.00057 -0.00049 130 3PX 0.00063 -0.00013 -0.00030 -0.00022 0.00003 131 3PY 0.00020 -0.00022 -0.00027 0.00010 0.00075 132 3PZ -0.00018 0.00007 0.00013 0.00006 -0.00001 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 134 4YY 0.00004 0.00000 -0.00002 -0.00005 -0.00014 135 4ZZ 0.00007 0.00002 -0.00003 -0.00011 -0.00011 136 4XY 0.00001 0.00001 0.00000 -0.00001 0.00004 137 4XZ 0.00001 0.00000 -0.00002 0.00005 0.00007 138 4YZ -0.00001 0.00000 0.00000 0.00006 0.00003 139 18 H 1S -0.00001 0.00002 0.00003 0.00001 -0.00002 140 2S -0.00016 0.00007 0.00016 -0.00001 -0.00013 141 19 O 1S -0.17236 0.97763 -0.00010 -0.00007 0.00019 142 2S -0.00441 0.02533 -0.00013 -0.00016 0.00071 143 2PX -0.00006 0.00030 0.00009 -0.00008 0.00006 144 2PY -0.00015 0.00079 -0.00002 0.00000 0.00002 145 2PZ 0.00000 0.00006 -0.00006 0.00005 0.00000 146 3S -0.00233 0.01288 0.00191 0.00142 -0.00587 147 3PX -0.00017 0.00035 -0.00062 0.00065 -0.00168 148 3PY 0.00004 0.00044 0.00000 -0.00030 -0.00068 149 3PZ 0.00003 -0.00011 0.00039 -0.00031 0.00015 150 4XX 0.00145 -0.00810 -0.00024 -0.00037 0.00052 151 4YY 0.00139 -0.00816 -0.00052 -0.00006 0.00050 152 4ZZ 0.00144 -0.00808 -0.00009 -0.00021 0.00047 153 4XY -0.00001 0.00001 0.00016 -0.00007 0.00007 154 4XZ 0.00002 0.00004 0.00016 0.00021 -0.00027 155 4YZ 0.00001 -0.00003 -0.00021 0.00002 -0.00009 156 20 C 1S 0.00002 0.00002 0.99308 0.00006 0.00000 157 2S 0.00019 0.00027 0.04860 -0.00066 0.00000 158 2PX 0.00010 0.00014 0.00073 -0.00005 0.00000 159 2PY 0.00033 -0.00023 0.00000 0.00000 -0.00017 160 2PZ -0.00011 -0.00016 -0.00049 -0.00005 0.00000 161 3S -0.00168 -0.00241 -0.01443 0.00259 0.00000 162 3PX -0.00031 -0.00045 -0.00109 0.00150 0.00000 163 3PY -0.00091 0.00064 0.00000 0.00000 0.00002 164 3PZ 0.00039 0.00055 0.00011 -0.00037 0.00000 165 4XX 0.00007 0.00010 -0.00869 0.00004 0.00000 166 4YY 0.00024 0.00034 -0.00875 -0.00006 0.00000 167 4ZZ 0.00007 0.00010 -0.00872 -0.00012 0.00000 168 4XY 0.00012 -0.00008 0.00000 0.00000 -0.00002 169 4XZ -0.00006 -0.00008 0.00002 -0.00020 0.00000 170 4YZ -0.00014 0.00010 0.00000 0.00000 -0.00003 171 21 H 1S 0.00010 0.00015 -0.00019 -0.00002 0.00000 172 2S 0.00007 0.00009 0.00235 0.00025 0.00000 173 22 H 1S 0.00008 0.00011 -0.00005 -0.00017 0.00000 174 2S 0.00005 0.00007 0.00298 -0.00035 0.00000 175 23 O 1S 0.97763 0.17237 -0.00010 -0.00007 -0.00019 176 2S 0.02531 0.00452 -0.00013 -0.00015 -0.00071 177 2PX 0.00030 0.00005 0.00009 -0.00008 -0.00006 178 2PY -0.00079 -0.00012 0.00002 0.00000 0.00002 179 2PZ 0.00006 0.00002 -0.00006 0.00005 0.00000 180 3S 0.01291 0.00221 0.00191 0.00141 0.00587 181 3PX 0.00039 -0.00004 -0.00062 0.00064 0.00168 182 3PY -0.00040 -0.00019 0.00000 0.00030 -0.00068 183 3PZ -0.00011 -0.00001 0.00039 -0.00031 -0.00014 184 4XX -0.00811 -0.00141 -0.00024 -0.00037 -0.00052 185 4YY -0.00815 -0.00148 -0.00052 -0.00006 -0.00050 186 4ZZ -0.00808 -0.00141 -0.00009 -0.00021 -0.00047 187 4XY -0.00001 0.00001 -0.00016 0.00007 0.00007 188 4XZ 0.00003 0.00003 0.00016 0.00021 0.00027 189 4YZ 0.00003 0.00000 0.00021 -0.00002 -0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19395 -10.19392 -10.18545 -10.18463 -10.18385 1 1 C 1S 0.72526 0.67876 -0.01007 0.00928 -0.00668 2 2S 0.03922 0.03423 -0.00042 0.00036 -0.00042 3 2PX -0.00001 0.00001 -0.00007 -0.00013 0.00001 4 2PY 0.00086 0.00020 0.00000 0.00001 0.00001 5 2PZ 0.00014 -0.00002 0.00002 0.00011 -0.00006 6 3S -0.03183 -0.01379 0.00091 -0.00283 0.00221 7 3PX 0.00096 0.00036 0.00083 -0.00038 -0.00010 8 3PY -0.01060 -0.00105 -0.00005 -0.00084 -0.00019 9 3PZ -0.00027 -0.00011 -0.00042 0.00027 0.00150 10 4XX -0.00601 -0.00609 -0.00006 0.00008 -0.00008 11 4YY -0.00572 -0.00583 0.00013 0.00003 0.00000 12 4ZZ -0.00591 -0.00608 0.00000 0.00000 -0.00019 13 4XY 0.00000 0.00002 -0.00003 0.00008 -0.00001 14 4XZ -0.00001 -0.00001 0.00006 -0.00010 0.00001 15 4YZ 0.00003 -0.00001 0.00002 -0.00004 -0.00003 16 2 C 1S 0.00158 -0.00156 0.00002 0.00001 0.00002 17 2S 0.00120 -0.00048 -0.00021 -0.00018 -0.00023 18 2PX -0.00026 0.00007 -0.00008 -0.00008 -0.00005 19 2PY 0.00008 0.00008 0.00002 -0.00005 0.00012 20 2PZ -0.00007 -0.00005 0.00006 0.00005 -0.00015 21 3S -0.01472 0.00451 0.00031 0.00013 0.00075 22 3PX -0.00252 0.00095 0.00123 0.00184 -0.00007 23 3PY 0.00209 0.00036 -0.00018 -0.00042 -0.00018 24 3PZ -0.00539 0.00147 -0.00035 -0.00138 0.00091 25 4XX 0.00001 -0.00018 -0.00003 -0.00005 -0.00005 26 4YY 0.00013 -0.00016 -0.00008 -0.00009 -0.00012 27 4ZZ 0.00014 -0.00019 -0.00011 -0.00009 -0.00002 28 4XY 0.00011 -0.00014 0.00004 -0.00005 0.00001 29 4XZ 0.00006 -0.00007 0.00010 0.00006 0.00000 30 4YZ 0.00010 -0.00007 -0.00003 -0.00001 0.00004 31 3 H 1S 0.00016 -0.00009 -0.00010 -0.00021 0.00004 32 2S -0.00083 0.00009 -0.00009 -0.00030 0.00049 33 4 C 1S -0.00168 -0.00146 0.00002 -0.00001 0.00002 34 2S -0.00123 -0.00040 -0.00021 0.00018 -0.00022 35 2PX 0.00026 0.00005 -0.00008 0.00008 -0.00005 36 2PY 0.00008 -0.00009 -0.00002 -0.00005 -0.00012 37 2PZ 0.00006 -0.00005 0.00006 -0.00005 -0.00014 38 3S 0.01498 0.00353 0.00031 -0.00013 0.00064 39 3PX 0.00258 0.00079 0.00123 -0.00184 -0.00007 40 3PY 0.00206 -0.00050 0.00018 -0.00042 0.00015 41 3PZ 0.00547 0.00112 -0.00035 0.00138 0.00083 42 4XX -0.00002 -0.00018 -0.00003 0.00005 -0.00005 43 4YY -0.00014 -0.00015 -0.00008 0.00009 -0.00011 44 4ZZ -0.00015 -0.00018 -0.00011 0.00009 -0.00002 45 4XY 0.00012 0.00013 -0.00004 -0.00005 -0.00001 46 4XZ -0.00007 -0.00006 0.00010 -0.00006 -0.00001 47 4YZ 0.00010 0.00006 0.00003 -0.00001 -0.00004 48 5 H 1S -0.00017 -0.00008 -0.00010 0.00021 0.00004 49 2S 0.00083 0.00004 -0.00010 0.00030 0.00046 50 6 H 1S -0.00013 0.00000 -0.00006 0.00002 -0.00015 51 2S -0.00039 0.00177 -0.00004 0.00005 -0.00021 52 7 C 1S 0.00691 0.00638 -0.00300 0.00426 0.69008 53 2S -0.00011 0.00010 -0.00047 0.00066 0.03467 54 2PX 0.00003 0.00002 -0.00014 0.00014 -0.00003 55 2PY 0.00007 -0.00003 -0.00010 -0.00004 0.00003 56 2PZ -0.00049 -0.00004 0.00010 -0.00013 -0.00019 57 3S 0.01052 0.00310 0.00077 -0.00194 -0.00980 58 3PX 0.00020 -0.00002 0.00066 -0.00145 0.00015 59 3PY 0.00062 -0.00052 0.00022 -0.00092 0.00100 60 3PZ -0.00418 -0.00128 -0.00072 0.00079 0.00085 61 4XX -0.00010 -0.00019 -0.00009 0.00006 -0.00615 62 4YY -0.00013 -0.00016 -0.00009 0.00007 -0.00653 63 4ZZ -0.00006 -0.00025 0.00002 0.00002 -0.00628 64 4XY 0.00003 0.00003 -0.00002 -0.00004 -0.00001 65 4XZ 0.00000 0.00001 -0.00006 0.00004 0.00001 66 4YZ -0.00013 -0.00014 0.00000 0.00006 -0.00008 67 8 H 1S -0.00037 -0.00014 0.00002 -0.00006 -0.00010 68 2S -0.00005 -0.00006 0.00054 -0.00074 0.00195 69 9 H 1S -0.00031 -0.00009 -0.00012 0.00026 -0.00012 70 2S -0.00013 -0.00006 -0.00008 0.00019 0.00168 71 10 C 1S -0.00648 0.00683 -0.00301 -0.00431 0.71389 72 2S 0.00011 0.00009 -0.00047 -0.00066 0.03589 73 2PX -0.00003 0.00002 -0.00014 -0.00014 -0.00003 74 2PY 0.00007 0.00003 0.00010 -0.00004 -0.00004 75 2PZ 0.00048 -0.00007 0.00010 0.00013 -0.00019 76 3S -0.01030 0.00378 0.00077 0.00194 -0.01043 77 3PX -0.00020 0.00000 0.00066 0.00146 0.00015 78 3PY 0.00065 0.00048 -0.00021 -0.00092 -0.00091 79 3PZ 0.00409 -0.00155 -0.00072 -0.00079 0.00090 80 4XX 0.00009 -0.00019 -0.00009 -0.00006 -0.00635 81 4YY 0.00012 -0.00017 -0.00009 -0.00007 -0.00673 82 4ZZ 0.00004 -0.00026 0.00002 -0.00002 -0.00648 83 4XY 0.00003 -0.00003 0.00002 -0.00004 0.00001 84 4XZ 0.00000 0.00001 -0.00006 -0.00004 0.00001 85 4YZ -0.00012 0.00015 0.00000 0.00006 0.00008 86 11 H 1S 0.00036 -0.00016 0.00002 0.00006 -0.00009 87 2S 0.00005 -0.00006 0.00054 0.00074 0.00201 88 12 H 1S 0.00031 -0.00011 -0.00012 -0.00026 -0.00011 89 2S 0.00013 -0.00007 -0.00008 -0.00019 0.00174 90 13 C 1S 0.00952 0.00969 0.70211 -0.70191 0.00269 91 2S 0.00011 0.00029 0.03485 -0.03587 -0.00016 92 2PX -0.00016 0.00003 -0.00027 0.00037 0.00007 93 2PY 0.00007 -0.00001 -0.00015 -0.00027 -0.00008 94 2PZ 0.00012 -0.00001 0.00012 -0.00016 -0.00007 95 3S 0.01267 0.00242 -0.00696 0.01879 0.00055 96 3PX -0.00633 -0.00110 0.00104 -0.00338 -0.00050 97 3PY 0.00253 -0.00046 0.00035 0.00531 0.00025 98 3PZ 0.00310 0.00054 -0.00048 0.00162 0.00033 99 4XX -0.00014 -0.00021 -0.00665 0.00634 -0.00015 100 4YY -0.00013 -0.00012 -0.00656 0.00608 -0.00011 101 4ZZ -0.00017 -0.00021 -0.00670 0.00644 -0.00007 102 4XY -0.00012 -0.00016 -0.00012 0.00003 0.00005 103 4XZ -0.00004 0.00000 -0.00005 0.00007 -0.00008 104 4YZ 0.00006 0.00008 0.00006 -0.00001 0.00003 105 14 H 1S 0.00008 -0.00013 -0.00040 0.00042 0.00005 106 2S 0.00162 0.00020 0.00114 -0.00006 0.00023 107 15 C 1S -0.67931 0.72475 -0.01006 -0.00929 -0.00692 108 2S -0.03690 0.03673 -0.00042 -0.00036 -0.00042 109 2PX 0.00001 0.00001 -0.00007 0.00013 0.00001 110 2PY 0.00085 -0.00026 0.00000 0.00001 -0.00001 111 2PZ -0.00014 -0.00001 0.00002 -0.00011 -0.00005 112 3S 0.03085 -0.01584 0.00090 0.00283 0.00225 113 3PX -0.00093 0.00042 0.00083 0.00038 -0.00009 114 3PY -0.01051 0.00174 0.00006 -0.00084 0.00021 115 3PZ 0.00026 -0.00012 -0.00042 -0.00027 0.00156 116 4XX 0.00560 -0.00647 -0.00006 -0.00008 -0.00009 117 4YY 0.00532 -0.00619 0.00013 -0.00003 0.00000 118 4ZZ 0.00550 -0.00646 0.00000 0.00000 -0.00020 119 4XY 0.00000 -0.00002 0.00003 0.00008 0.00001 120 4XZ 0.00001 -0.00001 0.00006 0.00010 0.00001 121 4YZ 0.00003 0.00001 -0.00002 -0.00004 0.00003 122 16 H 1S 0.00012 -0.00001 -0.00006 -0.00002 -0.00015 123 2S 0.00050 0.00174 -0.00004 -0.00005 -0.00023 124 17 C 1S -0.00886 0.01029 0.70152 0.70250 0.00286 125 2S -0.00009 0.00030 0.03482 0.03590 -0.00017 126 2PX 0.00017 0.00002 -0.00027 -0.00037 0.00007 127 2PY 0.00007 0.00001 0.00015 -0.00027 0.00008 128 2PZ -0.00012 0.00000 0.00012 0.00016 -0.00007 129 3S -0.01248 0.00324 -0.00695 -0.01880 0.00067 130 3PX 0.00624 -0.00151 0.00104 0.00338 -0.00055 131 3PY 0.00256 0.00030 -0.00035 0.00531 -0.00031 132 3PZ -0.00306 0.00074 -0.00048 -0.00162 0.00036 133 4XX 0.00013 -0.00022 -0.00664 -0.00635 -0.00015 134 4YY 0.00013 -0.00012 -0.00656 -0.00608 -0.00011 135 4ZZ 0.00016 -0.00022 -0.00669 -0.00644 -0.00007 136 4XY -0.00011 0.00016 0.00012 0.00003 -0.00005 137 4XZ 0.00004 0.00000 -0.00005 -0.00007 -0.00008 138 4YZ 0.00006 -0.00009 -0.00006 -0.00001 -0.00003 139 18 H 1S -0.00009 -0.00013 -0.00040 -0.00042 0.00006 140 2S -0.00160 0.00030 0.00114 0.00007 0.00025 141 19 O 1S 0.00005 0.00000 -0.00006 0.00006 0.00007 142 2S 0.00028 -0.00001 -0.00026 0.00029 0.00031 143 2PX -0.00004 -0.00003 -0.00004 0.00004 0.00002 144 2PY -0.00001 0.00001 -0.00001 -0.00001 0.00001 145 2PZ 0.00003 -0.00002 0.00003 -0.00003 0.00001 146 3S -0.00241 -0.00015 0.00138 -0.00179 -0.00171 147 3PX -0.00122 -0.00016 0.00045 -0.00061 -0.00032 148 3PY -0.00041 0.00001 0.00015 -0.00006 -0.00040 149 3PZ 0.00002 0.00024 -0.00025 0.00028 -0.00022 150 4XX -0.00003 -0.00002 -0.00012 0.00011 0.00017 151 4YY 0.00008 -0.00006 -0.00018 0.00020 0.00013 152 4ZZ 0.00017 0.00002 -0.00017 0.00019 0.00021 153 4XY -0.00010 -0.00003 0.00003 -0.00003 -0.00004 154 4XZ 0.00004 0.00005 -0.00003 0.00002 0.00000 155 4YZ -0.00002 -0.00002 -0.00002 0.00001 -0.00003 156 20 C 1S 0.00000 0.00002 0.00000 0.00000 -0.00001 157 2S 0.00001 0.00021 -0.00007 0.00000 -0.00017 158 2PX 0.00000 0.00011 0.00000 0.00000 -0.00011 159 2PY -0.00012 0.00000 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00007 0.00003 0.00000 -0.00011 161 3S -0.00003 -0.00091 0.00024 0.00000 0.00152 162 3PX -0.00003 -0.00089 -0.00009 0.00000 0.00098 163 3PY 0.00032 -0.00001 0.00000 0.00010 0.00000 164 3PZ -0.00001 -0.00037 -0.00004 0.00000 0.00033 165 4XX 0.00000 0.00004 -0.00002 0.00000 -0.00013 166 4YY 0.00000 0.00007 0.00002 0.00000 -0.00004 167 4ZZ 0.00000 0.00007 -0.00004 0.00000 -0.00005 168 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00003 0.00001 0.00000 -0.00005 170 4YZ -0.00002 0.00000 0.00000 -0.00002 0.00000 171 21 H 1S 0.00000 -0.00005 -0.00002 0.00000 0.00003 172 2S -0.00001 -0.00038 -0.00008 0.00000 0.00033 173 22 H 1S 0.00000 0.00015 0.00004 0.00000 -0.00014 174 2S 0.00001 0.00035 -0.00012 0.00000 -0.00074 175 23 O 1S -0.00005 0.00000 -0.00006 -0.00006 0.00007 176 2S -0.00028 0.00000 -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 0.00000 179 2PZ -0.00003 -0.00002 0.00003 0.00003 0.00001 180 3S 0.00240 -0.00031 0.00138 0.00179 -0.00173 181 3PX 0.00120 -0.00024 0.00045 0.00061 -0.00034 182 3PY -0.00041 0.00001 -0.00015 -0.00006 0.00040 183 3PZ 0.00000 0.00024 -0.00025 -0.00028 -0.00022 184 4XX 0.00003 -0.00002 -0.00012 -0.00011 0.00017 185 4YY -0.00009 -0.00005 -0.00018 -0.00020 0.00013 186 4ZZ -0.00017 0.00003 -0.00017 -0.00019 0.00021 187 4XY -0.00010 0.00004 -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 -- -10.18366 -1.06641 -0.98005 -0.86155 -0.74916 1 1 C 1S -0.00699 -0.01040 -0.01144 -0.09039 0.00255 2 2S -0.00018 0.01833 0.01699 0.16375 -0.00365 3 2PX -0.00004 -0.01165 -0.01395 0.00881 -0.04792 4 2PY 0.00005 0.00524 0.00142 0.04586 -0.00349 5 2PZ 0.00020 -0.00352 -0.00450 -0.00362 -0.06004 6 3S 0.00126 0.01121 0.03618 0.14312 -0.00592 7 3PX 0.00036 0.00009 -0.00899 0.00278 -0.00690 8 3PY -0.00067 0.00266 0.01402 0.02715 -0.00346 9 3PZ 0.00161 -0.00152 0.00247 -0.00185 -0.01608 10 4XX -0.00003 0.00221 0.00297 -0.00195 0.00359 11 4YY -0.00003 0.00000 -0.00042 0.00068 -0.00021 12 4ZZ -0.00015 -0.00004 -0.00046 -0.00142 -0.00287 13 4XY 0.00001 -0.00098 -0.00111 0.00150 -0.00380 14 4XZ 0.00001 0.00136 0.00136 -0.00063 0.00500 15 4YZ -0.00003 -0.00058 -0.00048 -0.00069 -0.00471 16 2 C 1S 0.00002 -0.05353 0.04534 -0.05480 -0.10230 17 2S 0.00054 0.09934 -0.09362 0.10637 0.20370 18 2PX 0.00002 -0.05611 0.06079 0.05029 -0.01321 19 2PY 0.00003 -0.00712 -0.03570 -0.01710 -0.03454 20 2PZ 0.00019 0.02973 -0.03133 0.01650 -0.01770 21 3S -0.00329 0.03867 0.00995 0.06630 0.16250 22 3PX -0.00002 0.00385 -0.01412 0.00659 0.00447 23 3PY 0.00091 -0.00306 -0.01323 -0.00416 -0.01244 24 3PZ -0.00232 -0.00050 0.02155 -0.00045 -0.00379 25 4XX 0.00009 0.00658 -0.00877 -0.00173 -0.00514 26 4YY 0.00011 -0.00126 0.00830 0.00120 0.00342 27 4ZZ 0.00008 -0.00235 0.00033 -0.00117 -0.00400 28 4XY 0.00001 -0.00174 0.00520 0.00065 -0.00163 29 4XZ -0.00002 -0.00742 0.00783 0.00496 -0.00064 30 4YZ 0.00006 -0.00006 -0.00191 -0.00054 -0.00152 31 3 H 1S -0.00006 0.01611 -0.01859 0.02348 0.06526 32 2S -0.00084 0.00070 0.00246 0.00073 0.01551 33 4 C 1S -0.00002 -0.05351 -0.04536 -0.05480 -0.10271 34 2S -0.00055 0.09929 0.09365 0.10637 0.20448 35 2PX -0.00002 -0.05607 -0.06077 0.05030 -0.01273 36 2PY 0.00003 0.00712 -0.03571 0.01710 0.03415 37 2PZ -0.00020 0.02974 0.03135 0.01651 -0.01749 38 3S 0.00332 0.03867 -0.00993 0.06630 0.16327 39 3PX 0.00002 0.00384 0.01411 0.00659 0.00455 40 3PY 0.00092 0.00307 -0.01322 0.00416 0.01240 41 3PZ 0.00235 -0.00049 -0.02156 -0.00045 -0.00371 42 4XX -0.00009 0.00657 0.00877 -0.00173 -0.00513 43 4YY -0.00011 -0.00126 -0.00830 0.00120 0.00337 44 4ZZ -0.00008 -0.00235 -0.00033 -0.00117 -0.00398 45 4XY 0.00001 0.00174 0.00521 -0.00065 0.00159 46 4XZ 0.00002 -0.00742 -0.00783 0.00496 -0.00059 47 4YZ 0.00006 0.00006 -0.00192 0.00054 0.00151 48 5 H 1S 0.00007 0.01610 0.01860 0.02348 0.06551 49 2S 0.00086 0.00070 -0.00247 0.00073 0.01557 50 6 H 1S -0.00012 0.00301 0.00471 0.03510 -0.00047 51 2S -0.00049 0.00227 0.00494 0.00904 -0.00078 52 7 C 1S 0.71412 -0.00475 -0.00314 -0.06624 0.07740 53 2S 0.03657 0.00738 0.00534 0.12380 -0.14751 54 2PX 0.00000 -0.00234 -0.00248 0.00459 -0.00844 55 2PY 0.00008 0.00022 -0.00247 0.01846 -0.03024 56 2PZ -0.00025 -0.00398 -0.00301 -0.03820 -0.00768 57 3S -0.01894 0.00488 -0.00419 0.08387 -0.12241 58 3PX 0.00001 -0.00206 0.00054 0.00101 -0.00073 59 3PY -0.00289 0.00160 0.00070 0.00102 -0.00776 60 3PZ 0.00146 -0.00256 0.00208 0.00004 -0.00179 61 4XX -0.00611 0.00001 0.00048 -0.00233 0.00054 62 4YY -0.00606 -0.00022 -0.00049 0.00110 -0.00226 63 4ZZ -0.00621 0.00023 0.00025 0.00226 0.00355 64 4XY 0.00001 0.00005 0.00012 -0.00001 0.00003 65 4XZ 0.00002 0.00052 0.00060 -0.00057 0.00073 66 4YZ 0.00003 0.00018 0.00029 -0.00012 0.00140 67 8 H 1S 0.00024 0.00294 0.00336 0.02744 -0.04384 68 2S 0.00197 0.00214 0.00279 -0.00018 -0.01121 69 9 H 1S 0.00022 0.00112 0.00087 0.02887 -0.04811 70 2S 0.00186 0.00134 0.00017 0.00090 -0.01226 71 10 C 1S -0.69032 -0.00475 0.00313 -0.06624 0.07789 72 2S -0.03537 0.00737 -0.00533 0.12381 -0.14845 73 2PX 0.00000 -0.00234 0.00247 0.00460 -0.00847 74 2PY 0.00007 -0.00021 -0.00248 -0.01844 0.02978 75 2PZ 0.00025 -0.00398 0.00300 -0.03821 -0.00728 76 3S 0.01860 0.00490 0.00420 0.08387 -0.12322 77 3PX 0.00000 -0.00208 -0.00055 0.00101 -0.00073 78 3PY -0.00292 -0.00161 0.00069 -0.00102 0.00764 79 3PZ -0.00144 -0.00258 -0.00208 0.00004 -0.00172 80 4XX 0.00590 0.00001 -0.00047 -0.00233 0.00054 81 4YY 0.00584 -0.00022 0.00049 0.00110 -0.00220 82 4ZZ 0.00600 0.00023 -0.00025 0.00226 0.00349 83 4XY 0.00001 -0.00005 0.00012 0.00001 -0.00003 84 4XZ -0.00002 0.00052 -0.00060 -0.00058 0.00074 85 4YZ 0.00004 -0.00018 0.00029 0.00012 -0.00137 86 11 H 1S -0.00024 0.00294 -0.00335 0.02744 -0.04414 87 2S -0.00190 0.00214 -0.00279 -0.00018 -0.01125 88 12 H 1S -0.00022 0.00112 -0.00086 0.02887 -0.04841 89 2S -0.00181 0.00135 -0.00017 0.00090 -0.01232 90 13 C 1S 0.00405 -0.00262 -0.00111 -0.08436 0.02605 91 2S -0.00025 0.00686 0.00459 0.15997 -0.04917 92 2PX 0.00011 -0.00354 -0.00241 -0.04278 -0.00841 93 2PY 0.00004 0.00101 -0.00172 0.03740 -0.01700 94 2PZ -0.00003 0.00083 0.00045 0.02146 -0.01430 95 3S 0.00362 -0.00262 -0.02068 0.09222 -0.04184 96 3PX -0.00160 0.00381 0.01129 0.00036 -0.00031 97 3PY 0.00176 -0.00042 -0.01168 0.00038 -0.00012 98 3PZ 0.00089 -0.00048 -0.00254 -0.00022 -0.00377 99 4XX -0.00016 0.00028 0.00019 0.00023 0.00252 100 4YY -0.00016 0.00029 0.00003 0.00251 -0.00115 101 4ZZ -0.00009 0.00025 0.00028 -0.00640 0.00113 102 4XY -0.00001 -0.00005 0.00035 -0.00082 0.00037 103 4XZ -0.00009 -0.00024 -0.00009 -0.00501 0.00216 104 4YZ 0.00007 -0.00002 -0.00006 0.00032 -0.00066 105 14 H 1S 0.00008 0.00059 0.00011 0.03007 -0.01379 106 2S 0.00069 -0.00128 -0.00456 -0.00002 -0.00289 107 15 C 1S 0.00677 -0.01040 0.01143 -0.09039 0.00359 108 2S 0.00017 0.01833 -0.01697 0.16375 -0.00568 109 2PX 0.00004 -0.01165 0.01394 0.00882 -0.04794 110 2PY 0.00005 -0.00524 0.00141 -0.04586 0.00354 111 2PZ -0.00020 -0.00352 0.00450 -0.00365 -0.06003 112 3S -0.00119 0.01122 -0.03616 0.14313 -0.00763 113 3PX -0.00037 0.00010 0.00899 0.00278 -0.00696 114 3PY -0.00066 -0.00267 0.01401 -0.02715 0.00348 115 3PZ -0.00156 -0.00153 -0.00246 -0.00187 -0.01604 116 4XX 0.00003 0.00221 -0.00297 -0.00195 0.00361 117 4YY 0.00003 0.00000 0.00042 0.00067 -0.00021 118 4ZZ 0.00014 -0.00004 0.00045 -0.00142 -0.00286 119 4XY 0.00001 0.00098 -0.00111 -0.00150 0.00380 120 4XZ -0.00001 0.00136 -0.00136 -0.00064 0.00500 121 4YZ -0.00003 0.00058 -0.00048 0.00069 0.00471 122 16 H 1S 0.00011 0.00301 -0.00471 0.03511 -0.00112 123 2S 0.00048 0.00227 -0.00494 0.00904 -0.00092 124 17 C 1S -0.00397 -0.00262 0.00111 -0.08436 0.02647 125 2S 0.00024 0.00686 -0.00458 0.15997 -0.04999 126 2PX -0.00011 -0.00354 0.00241 -0.04278 -0.00805 127 2PY 0.00005 -0.00101 -0.00172 -0.03742 0.01648 128 2PZ 0.00002 0.00083 -0.00045 0.02143 -0.01447 129 3S -0.00360 -0.00264 0.02068 0.09222 -0.04239 130 3PX 0.00158 0.00382 -0.01128 0.00036 -0.00029 131 3PY 0.00175 0.00042 -0.01168 -0.00038 0.00002 132 3PZ -0.00087 -0.00048 0.00253 -0.00022 -0.00377 133 4XX 0.00016 0.00028 -0.00019 0.00023 0.00248 134 4YY 0.00015 0.00029 -0.00003 0.00251 -0.00111 135 4ZZ 0.00008 0.00025 -0.00028 -0.00640 0.00114 136 4XY -0.00001 0.00005 0.00035 0.00082 -0.00034 137 4XZ 0.00009 -0.00024 0.00009 -0.00501 0.00220 138 4YZ 0.00006 0.00002 -0.00006 -0.00032 0.00064 139 18 H 1S -0.00008 0.00059 -0.00011 0.03007 -0.01406 140 2S -0.00068 -0.00128 0.00456 -0.00002 -0.00295 141 19 O 1S 0.00000 -0.13110 -0.15104 0.02362 0.00861 142 2S 0.00003 0.28232 0.32895 -0.05230 -0.01998 143 2PX -0.00002 0.02472 0.03454 0.03193 0.10547 144 2PY -0.00006 0.07929 0.05291 -0.01968 -0.03576 145 2PZ -0.00003 0.00318 -0.00138 -0.01393 -0.07382 146 3S -0.00071 0.29438 0.36101 -0.06220 -0.02364 147 3PX -0.00048 0.01348 0.03047 0.01375 0.04791 148 3PY 0.00007 0.04944 0.03376 -0.01157 -0.01744 149 3PZ 0.00008 0.00208 -0.00485 -0.00627 -0.03429 150 4XX -0.00009 0.00096 0.00265 0.00332 0.00559 151 4YY -0.00001 0.00550 -0.00188 -0.00228 -0.00554 152 4ZZ 0.00001 -0.00611 -0.00627 0.00084 -0.00025 153 4XY -0.00001 0.00021 0.00198 0.00315 0.00847 154 4XZ -0.00003 -0.00650 -0.00692 0.00002 -0.00267 155 4YZ 0.00003 0.00362 0.00171 -0.00196 -0.00666 156 20 C 1S 0.00000 -0.08368 -0.00002 0.03391 0.09564 157 2S 0.00000 0.16286 0.00003 -0.06886 -0.19784 158 2PX 0.00000 0.06147 0.00003 -0.00839 0.00750 159 2PY 0.00005 0.00003 -0.12412 0.00001 0.00021 160 2PZ 0.00000 -0.05345 -0.00001 0.01570 -0.00042 161 3S 0.00002 0.03419 0.00000 -0.03693 -0.14542 162 3PX 0.00002 -0.00934 -0.00001 0.00344 0.00241 163 3PY 0.00023 0.00000 -0.00921 0.00000 0.00003 164 3PZ 0.00001 0.01305 0.00000 -0.00170 -0.00709 165 4XX 0.00000 -0.00060 0.00000 0.00191 0.00383 166 4YY 0.00000 0.00745 0.00000 -0.00228 -0.00145 167 4ZZ 0.00000 -0.00352 0.00000 0.00115 0.00266 168 4XY 0.00004 0.00000 -0.01732 0.00000 0.00002 169 4XZ 0.00000 -0.00754 0.00000 0.00097 -0.00317 170 4YZ -0.00002 0.00000 0.01599 0.00000 -0.00002 171 21 H 1S 0.00000 0.02689 0.00000 -0.01743 -0.06372 172 2S 0.00001 0.00291 0.00000 -0.00192 -0.01654 173 22 H 1S 0.00000 0.02761 0.00001 -0.01387 -0.06260 174 2S -0.00001 -0.00279 0.00000 0.00204 -0.01564 175 23 O 1S 0.00000 -0.13115 0.15100 0.02361 0.00840 176 2S -0.00002 0.28244 -0.32886 -0.05227 -0.01950 177 2PX 0.00002 0.02476 -0.03456 0.03193 0.10516 178 2PY -0.00006 -0.07930 0.05287 0.01968 0.03564 179 2PZ 0.00003 0.00319 0.00137 -0.01392 -0.07369 180 3S 0.00066 0.29450 -0.36090 -0.06216 -0.02299 181 3PX 0.00047 0.01351 -0.03048 0.01375 0.04779 182 3PY 0.00008 -0.04944 0.03373 0.01157 0.01738 183 3PZ -0.00009 0.00209 0.00485 -0.00628 -0.03424 184 4XX 0.00010 0.00096 -0.00265 0.00332 0.00557 185 4YY 0.00001 0.00550 0.00188 -0.00228 -0.00554 186 4ZZ -0.00001 -0.00612 0.00627 0.00084 -0.00026 187 4XY -0.00001 -0.00021 0.00198 -0.00314 -0.00846 188 4XZ 0.00003 -0.00650 0.00691 0.00002 -0.00267 189 4YZ 0.00003 -0.00362 0.00171 0.00196 0.00665 16 17 18 19 20 O O O O O Eigenvalues -- -0.74812 -0.74032 -0.63809 -0.61420 -0.59072 1 1 C 1S -0.12166 0.00480 -0.04697 -0.00481 -0.08663 2 2S 0.23512 -0.01118 0.09365 0.00936 0.17694 3 2PX 0.00321 0.06349 -0.03856 0.05561 0.01135 4 2PY 0.00209 0.00748 0.00496 -0.00094 -0.08107 5 2PZ -0.00055 -0.06290 -0.03843 0.10841 0.00890 6 3S 0.20006 -0.00201 0.09177 0.00668 0.17804 7 3PX 0.00743 0.00875 -0.00172 0.01462 0.00042 8 3PY 0.00103 0.00773 0.00278 -0.00142 -0.02968 9 3PZ -0.00419 -0.01125 -0.01064 0.03540 0.00048 10 4XX -0.00258 0.00437 -0.00439 -0.00534 -0.00476 11 4YY -0.00111 0.00070 0.00160 0.00008 0.00319 12 4ZZ -0.00115 -0.00535 -0.00329 0.00465 -0.00732 13 4XY 0.00038 0.00606 -0.00426 0.00178 0.00076 14 4XZ -0.00010 -0.00401 0.00288 -0.00538 -0.00097 15 4YZ -0.00009 -0.00571 -0.00258 0.00382 0.00152 16 2 C 1S 0.04781 0.02783 -0.03474 -0.08659 0.05350 17 2S -0.09255 -0.05520 0.06834 0.18168 -0.11136 18 2PX -0.05604 0.01230 0.12588 -0.00629 0.02120 19 2PY -0.04640 0.00668 -0.05693 0.09269 0.13597 20 2PZ -0.01991 -0.01512 -0.01323 -0.03025 0.08697 21 3S -0.09048 -0.04935 0.07658 0.16781 -0.11011 22 3PX -0.01063 0.00251 0.03354 0.00739 -0.00071 23 3PY -0.00441 0.00219 -0.01448 0.02463 0.04365 24 3PZ -0.00840 -0.00851 0.00276 -0.01938 0.02781 25 4XX -0.00114 0.00287 -0.00909 -0.00057 0.01108 26 4YY 0.00523 -0.00080 0.00293 -0.00942 -0.00488 27 4ZZ -0.00135 -0.00090 0.00032 0.00133 0.00159 28 4XY -0.00421 0.00039 0.00567 -0.00211 -0.00092 29 4XZ -0.00586 -0.00059 0.00888 -0.00035 0.00073 30 4YZ -0.00115 0.00018 -0.00251 -0.00360 0.00546 31 3 H 1S -0.02987 -0.01194 0.02082 0.09370 -0.05444 32 2S -0.00705 -0.00406 0.00709 0.03406 -0.02322 33 4 C 1S -0.04693 0.02783 -0.03480 0.08658 0.05344 34 2S 0.09080 -0.05520 0.06848 -0.18167 -0.11124 35 2PX 0.05616 0.01229 0.12584 0.00639 0.02121 36 2PY -0.04670 -0.00667 0.05688 0.09269 -0.13606 37 2PZ 0.02004 -0.01512 -0.01326 0.03029 0.08691 38 3S 0.08908 -0.04936 0.07669 -0.16778 -0.10998 39 3PX 0.01060 0.00251 0.03354 -0.00735 -0.00070 40 3PY -0.00452 -0.00219 0.01447 0.02463 -0.04367 41 3PZ 0.00843 -0.00851 0.00274 0.01941 0.02780 42 4XX 0.00118 0.00288 -0.00909 0.00057 0.01108 43 4YY -0.00526 -0.00080 0.00292 0.00942 -0.00489 44 4ZZ 0.00139 -0.00090 0.00031 -0.00134 0.00159 45 4XY -0.00423 -0.00039 -0.00567 -0.00212 0.00092 46 4XZ 0.00587 -0.00059 0.00888 0.00036 0.00073 47 4YZ -0.00117 -0.00018 0.00252 -0.00359 -0.00546 48 5 H 1S 0.02931 -0.01194 0.02088 -0.09370 -0.05440 49 2S 0.00692 -0.00406 0.00711 -0.03406 -0.02320 50 6 H 1S 0.07548 -0.00493 0.03174 0.00413 0.10455 51 2S 0.01713 0.00054 0.00971 0.00145 0.04778 52 7 C 1S -0.05669 0.09371 0.03383 -0.08051 0.03503 53 2S 0.10846 -0.17849 -0.06539 0.16118 -0.07067 54 2PX 0.00386 0.01377 -0.01445 0.00857 0.00947 55 2PY -0.05284 -0.03452 -0.02423 -0.08087 -0.06931 56 2PZ -0.04388 -0.00937 -0.04462 0.00914 -0.08319 57 3S 0.09331 -0.16090 -0.06873 0.15746 -0.07077 58 3PX -0.00027 0.00661 -0.00692 0.00254 0.00279 59 3PY -0.01487 -0.00572 -0.00544 -0.02531 -0.02217 60 3PZ -0.00660 -0.00072 -0.01092 0.00711 -0.02771 61 4XX -0.00004 0.00100 -0.00140 0.00425 -0.00246 62 4YY -0.00680 -0.00286 -0.00148 -0.00924 -0.00224 63 4ZZ 0.00624 0.00355 0.00484 0.00032 0.00728 64 4XY -0.00027 -0.00004 -0.00026 -0.00069 -0.00006 65 4XZ -0.00056 -0.00155 0.00004 -0.00044 -0.00091 66 4YZ 0.00330 0.00141 0.00140 -0.00198 0.00446 67 8 H 1S 0.03382 -0.05938 -0.02173 0.07153 -0.03580 68 2S 0.00429 -0.00992 -0.00655 0.02920 -0.01473 69 9 H 1S 0.03473 -0.05202 -0.03548 0.07751 -0.03343 70 2S 0.00625 -0.01253 -0.01364 0.02988 -0.01477 71 10 C 1S 0.05602 0.09371 0.03378 0.08054 0.03509 72 2S -0.10718 -0.17850 -0.06529 -0.16123 -0.07078 73 2PX -0.00378 0.01377 -0.01446 -0.00857 0.00949 74 2PY -0.05313 0.03452 0.02431 -0.08084 0.06931 75 2PZ 0.04392 -0.00935 -0.04461 -0.00923 -0.08318 76 3S -0.09224 -0.16091 -0.06863 -0.15751 -0.07089 77 3PX 0.00028 0.00661 -0.00692 -0.00254 0.00280 78 3PY -0.01495 0.00572 0.00546 -0.02531 0.02218 79 3PZ 0.00661 -0.00072 -0.01092 -0.00714 -0.02770 80 4XX 0.00004 0.00100 -0.00140 -0.00426 -0.00246 81 4YY 0.00682 -0.00285 -0.00148 0.00924 -0.00223 82 4ZZ -0.00627 0.00355 0.00484 -0.00032 0.00728 83 4XY -0.00027 0.00004 0.00026 -0.00069 0.00006 84 4XZ 0.00055 -0.00155 0.00004 0.00044 -0.00091 85 4YZ 0.00332 -0.00142 -0.00140 -0.00197 -0.00447 86 11 H 1S -0.03344 -0.05939 -0.02168 -0.07155 -0.03587 87 2S -0.00419 -0.00992 -0.00652 -0.02921 -0.01477 88 12 H 1S -0.03431 -0.05202 -0.03544 -0.07754 -0.03347 89 2S -0.00614 -0.01253 -0.01362 -0.02989 -0.01479 90 13 C 1S -0.04945 -0.11924 0.04762 -0.00347 0.02919 91 2S 0.09599 0.23049 -0.09457 0.00568 -0.05834 92 2PX -0.04173 0.00845 -0.06539 0.00663 -0.05964 93 2PY -0.06167 0.08010 -0.05581 -0.00452 -0.09499 94 2PZ 0.02123 -0.01100 0.01300 0.01435 0.04012 95 3S 0.06373 0.17916 -0.09047 0.01337 -0.05261 96 3PX -0.00149 0.00135 -0.01723 -0.00272 -0.01780 97 3PY -0.01261 0.00466 -0.00449 -0.00087 -0.02020 98 3PZ 0.00079 -0.00324 0.00074 0.00697 0.01286 99 4XX 0.00512 -0.00492 0.00603 -0.00134 0.00441 100 4YY -0.00428 0.00589 -0.00357 -0.00033 -0.00183 101 4ZZ -0.00208 -0.01115 0.00296 0.00117 0.00302 102 4XY 0.00333 -0.00325 0.00224 -0.00062 0.00451 103 4XZ -0.00555 -0.00322 0.00113 -0.00172 -0.00259 104 4YZ -0.00174 0.00135 -0.00160 -0.00119 -0.00189 105 14 H 1S 0.03204 0.06638 -0.04443 0.00375 -0.02437 106 2S 0.00710 0.01423 -0.01478 0.00285 -0.00791 107 15 C 1S 0.12164 0.00481 -0.04698 0.00476 -0.08665 108 2S -0.23508 -0.01119 0.09367 -0.00926 0.17699 109 2PX -0.00281 0.06349 -0.03853 -0.05562 0.01145 110 2PY 0.00205 -0.00743 -0.00494 -0.00088 0.08108 111 2PZ 0.00107 -0.06291 -0.03836 -0.10844 0.00888 112 3S -0.19999 -0.00202 0.09178 -0.00659 0.17810 113 3PX -0.00737 0.00875 -0.00171 -0.01461 0.00045 114 3PY 0.00100 -0.00772 -0.00277 -0.00140 0.02967 115 3PZ 0.00433 -0.01125 -0.01062 -0.03541 0.00048 116 4XX 0.00255 0.00437 -0.00439 0.00533 -0.00476 117 4YY 0.00111 0.00069 0.00160 -0.00008 0.00319 118 4ZZ 0.00117 -0.00535 -0.00328 -0.00465 -0.00733 119 4XY 0.00035 -0.00606 0.00426 0.00178 -0.00077 120 4XZ 0.00006 -0.00401 0.00287 0.00538 -0.00098 121 4YZ -0.00013 0.00571 0.00259 0.00383 -0.00152 122 16 H 1S -0.07548 -0.00493 0.03175 -0.00408 0.10458 123 2S -0.01712 0.00054 0.00972 -0.00143 0.04780 124 17 C 1S 0.04923 -0.11924 0.04762 0.00351 0.02911 125 2S -0.09557 0.23049 -0.09457 -0.00576 -0.05817 126 2PX 0.04182 0.00846 -0.06539 -0.00670 -0.05966 127 2PY -0.06179 -0.08009 0.05579 -0.00445 0.09508 128 2PZ -0.02114 -0.01106 0.01304 -0.01434 0.04018 129 3S -0.06338 0.17916 -0.09046 -0.01345 -0.05247 130 3PX 0.00149 0.00135 -0.01723 0.00271 -0.01780 131 3PY -0.01261 -0.00466 0.00449 -0.00086 0.02025 132 3PZ -0.00076 -0.00324 0.00075 -0.00697 0.01287 133 4XX -0.00514 -0.00492 0.00603 0.00134 0.00442 134 4YY 0.00429 0.00589 -0.00357 0.00033 -0.00184 135 4ZZ 0.00206 -0.01115 0.00296 -0.00117 0.00302 136 4XY 0.00333 0.00325 -0.00224 -0.00062 -0.00450 137 4XZ 0.00553 -0.00322 0.00113 0.00172 -0.00259 138 4YZ -0.00174 -0.00134 0.00160 -0.00119 0.00188 139 18 H 1S -0.03193 0.06638 -0.04443 -0.00379 -0.02427 140 2S -0.00707 0.01423 -0.01477 -0.00287 -0.00787 141 19 O 1S 0.02603 -0.00588 0.05603 -0.02325 -0.04056 142 2S -0.05804 0.01230 -0.12612 0.05457 0.09356 143 2PX 0.03847 -0.04502 -0.08687 -0.13089 0.01215 144 2PY -0.01827 0.01586 0.06024 0.04042 -0.06907 145 2PZ -0.01411 0.01937 0.07630 0.09581 0.01470 146 3S -0.07767 0.02147 -0.18279 0.06905 0.13222 147 3PX 0.01417 -0.01848 -0.04159 -0.06241 0.00122 148 3PY -0.00904 0.00925 0.02783 0.01568 -0.03644 149 3PZ -0.00551 0.00720 0.03433 0.04655 0.01116 150 4XX 0.00334 -0.00258 0.00080 -0.00637 0.00076 151 4YY -0.00045 0.00203 0.00803 0.00253 -0.00585 152 4ZZ 0.00099 -0.00060 0.00280 -0.00022 -0.00083 153 4XY 0.00144 -0.00329 -0.00480 -0.00494 -0.00305 154 4XZ 0.00007 -0.00012 0.00034 0.00340 0.00186 155 4YZ -0.00103 0.00189 0.00549 0.00406 0.00162 156 20 C 1S -0.00041 -0.03609 -0.12443 -0.00004 0.04236 157 2S 0.00085 0.07463 0.26397 0.00009 -0.08903 158 2PX -0.00005 -0.00741 -0.06664 0.00000 0.02184 159 2PY 0.05221 0.00000 0.00006 -0.14402 0.00007 160 2PZ 0.00000 -0.00932 0.06319 0.00004 -0.01910 161 3S 0.00062 0.05807 0.24458 0.00009 -0.09078 162 3PX -0.00001 -0.00603 -0.02171 0.00000 0.00320 163 3PY 0.00724 0.00000 0.00002 -0.03811 0.00002 164 3PZ 0.00003 0.00290 0.02759 0.00002 -0.00602 165 4XX -0.00002 -0.00210 0.00026 0.00000 -0.00238 166 4YY 0.00001 0.00087 -0.01041 -0.00001 0.00868 167 4ZZ -0.00001 -0.00107 0.00099 0.00000 -0.00301 168 4XY 0.00433 0.00000 0.00000 -0.00957 0.00000 169 4XZ 0.00001 0.00059 0.00833 0.00000 -0.00084 170 4YZ -0.00532 0.00000 0.00000 0.00985 -0.00001 171 21 H 1S 0.00028 0.02633 0.11451 0.00003 -0.04235 172 2S 0.00007 0.00542 0.03845 0.00001 -0.01682 173 22 H 1S 0.00027 0.01735 0.11564 0.00005 -0.04471 174 2S 0.00007 -0.00359 0.03483 0.00001 -0.02021 175 23 O 1S -0.02611 -0.00588 0.05601 0.02329 -0.04058 176 2S 0.05821 0.01229 -0.12608 -0.05465 0.09360 177 2PX -0.03938 -0.04502 -0.08698 0.13086 0.01199 178 2PY -0.01858 -0.01587 -0.06030 0.04043 0.06903 179 2PZ 0.01474 0.01937 0.07638 -0.09571 0.01480 180 3S 0.07787 0.02146 -0.18273 -0.06917 0.13229 181 3PX -0.01458 -0.01848 -0.04164 0.06240 0.00115 182 3PY -0.00919 -0.00925 -0.02786 0.01569 0.03642 183 3PZ 0.00581 0.00720 0.03437 -0.04650 0.01120 184 4XX -0.00338 -0.00258 0.00079 0.00637 0.00075 185 4YY 0.00049 0.00203 0.00803 -0.00253 -0.00585 186 4ZZ -0.00099 -0.00060 0.00281 0.00022 -0.00083 187 4XY 0.00151 0.00329 0.00480 -0.00494 0.00306 188 4XZ -0.00005 -0.00012 0.00034 -0.00340 0.00187 189 4YZ -0.00109 -0.00189 -0.00550 0.00405 -0.00162 21 22 23 24 25 O O O O O Eigenvalues -- -0.58676 -0.52513 -0.50805 -0.49502 -0.47926 1 1 C 1S 0.01920 0.00484 0.00832 -0.06246 0.01453 2 2S -0.04003 -0.01271 -0.01134 0.13232 -0.03464 3 2PX -0.11457 -0.03074 -0.08678 -0.07763 -0.04876 4 2PY 0.00132 0.13636 -0.08294 -0.04790 0.09250 5 2PZ 0.08412 0.02433 -0.01463 -0.02387 -0.04679 6 3S -0.03857 -0.00450 -0.04500 0.14934 -0.02535 7 3PX -0.03377 -0.00671 -0.02080 -0.02906 -0.04215 8 3PY 0.00398 0.07057 -0.05422 -0.03023 0.05633 9 3PZ 0.02566 0.01187 -0.00305 -0.01239 -0.00705 10 4XX -0.00390 0.00026 0.00396 -0.00738 0.00070 11 4YY -0.00124 -0.00046 -0.00023 0.00661 -0.00290 12 4ZZ 0.00664 -0.00357 0.00040 -0.00656 0.00105 13 4XY -0.00404 -0.00093 -0.00447 -0.00267 0.00395 14 4XZ 0.00609 -0.00194 -0.00175 0.00367 0.00183 15 4YZ 0.00311 -0.00033 -0.00032 -0.00071 -0.00121 16 2 C 1S 0.03955 0.01328 -0.00991 -0.01085 0.00464 17 2S -0.08253 -0.02907 0.01940 0.02311 -0.00780 18 2PX 0.03408 0.01880 -0.00030 -0.12677 0.06445 19 2PY -0.04284 -0.10307 0.04913 0.00854 0.15370 20 2PZ -0.00638 0.17363 0.06952 -0.05138 -0.02939 21 3S -0.08506 -0.03509 0.03856 0.02590 -0.01841 22 3PX 0.00934 0.00877 0.01245 -0.03955 0.02489 23 3PY -0.01083 -0.03772 0.01848 0.00456 0.06374 24 3PZ -0.00097 0.07044 0.03986 -0.01710 -0.02580 25 4XX 0.00258 0.00271 -0.00417 0.00294 -0.00022 26 4YY 0.00454 -0.00111 -0.00028 -0.00290 -0.00313 27 4ZZ -0.00230 -0.00443 0.00336 -0.00116 0.00435 28 4XY 0.00348 -0.00052 0.00022 -0.01044 -0.01094 29 4XZ 0.00092 -0.00267 -0.00345 -0.00740 0.00340 30 4YZ 0.00004 -0.00075 0.00217 -0.00345 0.00191 31 3 H 1S -0.03620 -0.11166 -0.01206 0.03712 0.04232 32 2S -0.01373 -0.06735 -0.00360 0.02494 0.02685 33 4 C 1S -0.03960 0.01328 -0.00991 0.01087 0.00464 34 2S 0.08263 -0.02908 0.01941 -0.02314 -0.00778 35 2PX -0.03410 0.01879 -0.00025 0.12681 0.06439 36 2PY -0.04272 0.10300 -0.04916 0.00848 -0.15367 37 2PZ 0.00629 0.17368 0.06949 0.05133 -0.02940 38 3S 0.08516 -0.03511 0.03856 -0.02595 -0.01838 39 3PX -0.00934 0.00877 0.01248 0.03956 0.02487 40 3PY -0.01080 0.03769 -0.01850 0.00454 -0.06371 41 3PZ 0.00094 0.07046 0.03984 0.01708 -0.02579 42 4XX -0.00260 0.00271 -0.00417 -0.00293 -0.00022 43 4YY -0.00454 -0.00111 -0.00028 0.00290 -0.00313 44 4ZZ 0.00230 -0.00443 0.00336 0.00116 0.00435 45 4XY 0.00348 0.00052 -0.00023 -0.01044 0.01094 46 4XZ -0.00092 -0.00267 -0.00344 0.00740 0.00340 47 4YZ 0.00004 0.00075 -0.00217 -0.00345 -0.00192 48 5 H 1S 0.03625 -0.11167 -0.01205 -0.03712 0.04229 49 2S 0.01375 -0.06736 -0.00360 -0.02494 0.02684 50 6 H 1S -0.01748 -0.07367 0.03526 0.08212 -0.06459 51 2S -0.00664 -0.03821 0.01644 0.03935 -0.03148 52 7 C 1S -0.06838 0.01324 0.00261 0.04202 -0.00245 53 2S 0.13714 -0.02687 -0.00740 -0.08645 0.00668 54 2PX -0.02168 -0.03870 -0.11961 -0.02084 -0.04694 55 2PY -0.06905 0.04417 -0.03878 0.03981 0.06118 56 2PZ 0.02345 -0.08757 0.04716 -0.08128 0.00281 57 3S 0.14406 -0.03716 0.00031 -0.09836 -0.01201 58 3PX -0.00930 -0.01876 -0.05633 -0.00699 -0.01365 59 3PY -0.02634 0.01845 -0.00937 0.01899 0.02582 60 3PZ 0.01293 -0.03106 0.00723 -0.03670 0.00443 61 4XX 0.00413 -0.00370 0.00425 -0.00617 -0.00091 62 4YY -0.00793 -0.00141 -0.00065 0.00569 0.00067 63 4ZZ -0.00095 0.00243 -0.00202 0.00421 -0.00150 64 4XY 0.00169 0.00052 0.00095 0.00143 0.00121 65 4XZ 0.00197 -0.00066 -0.00086 -0.00014 -0.00180 66 4YZ -0.00286 -0.00259 0.00187 0.00701 -0.00220 67 8 H 1S 0.07622 -0.01961 0.07490 -0.05317 0.01598 68 2S 0.02838 -0.01075 0.05555 -0.02455 0.02195 69 9 H 1S 0.06167 -0.05812 -0.02902 -0.07732 -0.02947 70 2S 0.02367 -0.03467 -0.01068 -0.04546 -0.02397 71 10 C 1S 0.06834 0.01324 0.00260 -0.04202 -0.00244 72 2S -0.13707 -0.02688 -0.00739 0.08644 0.00665 73 2PX 0.02169 -0.03869 -0.11962 0.02085 -0.04692 74 2PY -0.06910 -0.04413 0.03874 0.03972 -0.06120 75 2PZ -0.02342 -0.08761 0.04722 0.08126 0.00275 76 3S -0.14398 -0.03717 0.00034 0.09833 -0.01205 77 3PX 0.00930 -0.01876 -0.05634 0.00699 -0.01364 78 3PY -0.02635 -0.01844 0.00935 0.01895 -0.02583 79 3PZ -0.01292 -0.03108 0.00723 0.03670 0.00442 80 4XX -0.00413 -0.00370 0.00425 0.00617 -0.00091 81 4YY 0.00794 -0.00142 -0.00065 -0.00570 0.00067 82 4ZZ 0.00094 0.00243 -0.00202 -0.00420 -0.00150 83 4XY 0.00169 -0.00052 -0.00094 0.00144 -0.00121 84 4XZ -0.00196 -0.00066 -0.00086 0.00013 -0.00180 85 4YZ -0.00285 0.00259 -0.00187 0.00701 0.00220 86 11 H 1S -0.07619 -0.01963 0.07492 0.05316 0.01595 87 2S -0.02837 -0.01075 0.05558 0.02455 0.02193 88 12 H 1S -0.06163 -0.05813 -0.02901 0.07729 -0.02948 89 2S -0.02365 -0.03467 -0.01066 0.04544 -0.02399 90 13 C 1S 0.08947 0.00195 -0.01406 0.06277 -0.00436 91 2S -0.18124 -0.00200 0.02996 -0.12769 0.00812 92 2PX -0.00300 -0.06202 0.13008 -0.08998 -0.08500 93 2PY 0.12439 0.09472 -0.03483 0.08995 0.14663 94 2PZ 0.00441 0.03745 -0.08967 0.03393 0.01417 95 3S -0.16308 -0.02289 0.03736 -0.13889 0.01095 96 3PX -0.00365 -0.01406 0.03969 -0.02949 -0.03051 97 3PY 0.04704 0.02782 -0.01164 0.03811 0.03734 98 3PZ 0.00468 0.00983 -0.03090 0.00908 0.00199 99 4XX -0.00384 -0.00110 0.00130 0.00088 -0.00255 100 4YY 0.00604 -0.00099 0.00292 0.00431 0.00008 101 4ZZ 0.00527 -0.00038 -0.00234 0.00285 -0.00243 102 4XY 0.00373 -0.00161 -0.00088 0.01174 -0.00052 103 4XZ 0.00600 -0.00001 0.00031 0.00365 0.00297 104 4YZ -0.00202 0.00093 -0.00007 -0.00498 0.00004 105 14 H 1S -0.11132 -0.05854 0.08978 -0.13381 -0.08051 106 2S -0.04990 -0.03944 0.05844 -0.08340 -0.06256 107 15 C 1S -0.01911 0.00483 0.00834 0.06246 0.01449 108 2S 0.03985 -0.01269 -0.01137 -0.13231 -0.03457 109 2PX 0.11454 -0.03073 -0.08678 0.07767 -0.04875 110 2PY 0.00131 -0.13637 0.08294 -0.04801 -0.09244 111 2PZ -0.08412 0.02425 -0.01458 0.02383 -0.04685 112 3S 0.03840 -0.00448 -0.04506 -0.14932 -0.02525 113 3PX 0.03376 -0.00670 -0.02081 0.02907 -0.04214 114 3PY 0.00396 -0.07057 0.05423 -0.03029 -0.05632 115 3PZ -0.02566 0.01182 -0.00302 0.01237 -0.00709 116 4XX 0.00390 0.00026 0.00396 0.00738 0.00069 117 4YY 0.00123 -0.00046 -0.00023 -0.00661 -0.00290 118 4ZZ -0.00663 -0.00357 0.00040 0.00655 0.00105 119 4XY -0.00404 0.00093 0.00447 -0.00267 -0.00395 120 4XZ -0.00609 -0.00193 -0.00175 -0.00367 0.00183 121 4YZ 0.00312 0.00033 0.00032 -0.00072 0.00121 122 16 H 1S 0.01737 -0.07366 0.03525 -0.08218 -0.06453 123 2S 0.00659 -0.03820 0.01644 -0.03938 -0.03144 124 17 C 1S -0.08950 0.00196 -0.01408 -0.06276 -0.00432 125 2S 0.18130 -0.00202 0.03000 0.12767 0.00803 126 2PX 0.00304 -0.06202 0.13010 0.08983 -0.08504 127 2PY 0.12429 -0.09477 0.03494 0.08991 -0.14672 128 2PZ -0.00438 0.03740 -0.08967 -0.03381 0.01411 129 3S 0.16312 -0.02292 0.03743 0.13886 0.01084 130 3PX 0.00366 -0.01406 0.03968 0.02943 -0.03052 131 3PY 0.04702 -0.02783 0.01167 0.03809 -0.03736 132 3PZ -0.00466 0.00981 -0.03090 -0.00904 0.00197 133 4XX 0.00384 -0.00110 0.00130 -0.00089 -0.00255 134 4YY -0.00603 -0.00099 0.00292 -0.00430 0.00008 135 4ZZ -0.00527 -0.00038 -0.00234 -0.00285 -0.00243 136 4XY 0.00374 0.00161 0.00089 0.01174 0.00051 137 4XZ -0.00599 -0.00001 0.00031 -0.00364 0.00297 138 4YZ -0.00202 -0.00093 0.00007 -0.00498 -0.00003 139 18 H 1S 0.11135 -0.05856 0.08983 0.13372 -0.08061 140 2S 0.04991 -0.03945 0.05847 0.08333 -0.06262 141 19 O 1S 0.01493 0.00301 0.01248 0.00293 -0.03716 142 2S -0.03492 -0.00521 -0.02787 -0.00623 0.08015 143 2PX 0.10141 0.05901 0.12175 -0.11685 0.00105 144 2PY -0.02880 0.06792 -0.03775 0.03504 -0.22617 145 2PZ -0.05603 0.08243 0.08701 0.12610 0.00609 146 3S -0.04873 -0.01163 -0.04966 -0.01425 0.14579 147 3PX 0.04901 0.03406 0.06613 -0.05724 -0.00271 148 3PY -0.01267 0.03777 -0.02282 0.01525 -0.13365 149 3PZ -0.02443 0.04413 0.05309 0.06602 0.00748 150 4XX 0.00403 -0.00167 0.00353 -0.00104 0.00587 151 4YY -0.00196 0.00490 -0.00360 0.00195 -0.01850 152 4ZZ 0.00003 -0.00343 0.00318 -0.00023 0.00432 153 4XY 0.00371 0.00820 0.00549 -0.00419 -0.00766 154 4XZ -0.00075 0.00514 0.00180 0.00262 -0.00284 155 4YZ -0.00249 0.00361 0.00683 0.00482 0.00300 156 20 C 1S -0.00002 0.02009 -0.01405 0.00000 0.00623 157 2S 0.00004 -0.04485 0.02780 0.00001 -0.01669 158 2PX -0.00004 0.16662 0.09255 0.00001 -0.14807 159 2PY 0.10297 0.00007 0.00002 -0.14194 0.00004 160 2PZ -0.00001 0.02291 0.23775 0.00006 0.15335 161 3S 0.00003 -0.04752 0.03980 0.00001 0.00012 162 3PX -0.00002 0.06710 0.04671 0.00000 -0.05155 163 3PY 0.02681 0.00002 0.00001 -0.05128 0.00002 164 3PZ 0.00000 0.01672 0.08730 0.00002 0.05356 165 4XX 0.00000 -0.00038 -0.00117 0.00000 -0.00261 166 4YY 0.00000 0.00505 -0.00731 0.00000 -0.00074 167 4ZZ 0.00000 -0.00156 0.00700 0.00000 0.00223 168 4XY 0.00560 0.00000 0.00000 -0.00719 0.00000 169 4XZ 0.00000 -0.00693 0.00449 0.00000 0.01369 170 4YZ -0.00745 0.00000 0.00000 0.00598 0.00000 171 21 H 1S 0.00003 -0.09924 -0.06152 -0.00001 0.04754 172 2S 0.00001 -0.05493 -0.03585 0.00000 0.04085 173 22 H 1S 0.00001 0.00338 0.14585 0.00003 0.06501 174 2S 0.00000 -0.00327 0.09568 0.00002 0.05510 175 23 O 1S -0.01490 0.00301 0.01248 -0.00295 -0.03716 176 2S 0.03483 -0.00521 -0.02787 0.00627 0.08015 177 2PX -0.10144 0.05893 0.12175 0.11687 0.00088 178 2PY -0.02888 -0.06795 0.03777 0.03516 0.22618 179 2PZ 0.05599 0.08249 0.08704 -0.12607 0.00618 180 3S 0.04863 -0.01162 -0.04968 0.01432 0.14579 181 3PX -0.04901 0.03403 0.06612 0.05724 -0.00280 182 3PY -0.01271 -0.03778 0.02283 0.01531 0.13366 183 3PZ 0.02441 0.04415 0.05310 -0.06601 0.00752 184 4XX -0.00403 -0.00167 0.00354 0.00105 0.00587 185 4YY 0.00197 0.00490 -0.00360 -0.00196 -0.01849 186 4ZZ -0.00003 -0.00343 0.00319 0.00023 0.00432 187 4XY 0.00370 -0.00820 -0.00549 -0.00419 0.00768 188 4XZ 0.00074 0.00515 0.00180 -0.00262 -0.00284 189 4YZ -0.00249 -0.00361 -0.00683 0.00481 -0.00301 26 27 28 29 30 O O O O O Eigenvalues -- -0.44841 -0.43073 -0.42884 -0.40658 -0.40356 1 1 C 1S 0.00398 -0.02022 0.00047 -0.00632 0.00453 2 2S -0.00472 0.04286 -0.00030 0.01185 -0.00177 3 2PX 0.11576 0.01517 0.01938 0.01069 -0.12502 4 2PY -0.00926 -0.06136 -0.01989 -0.09603 0.20882 5 2PZ -0.00367 0.08428 -0.15052 0.07903 -0.04238 6 3S -0.02863 0.05751 -0.00697 0.02405 -0.03430 7 3PX 0.04305 -0.00514 0.00228 -0.00626 -0.06839 8 3PY -0.01829 -0.02419 -0.01687 -0.03462 0.05359 9 3PZ 0.00489 0.04567 -0.05487 0.03668 -0.01467 10 4XX 0.00105 0.00007 -0.00148 -0.00394 0.00923 11 4YY 0.00039 0.00560 0.00079 0.00634 -0.01275 12 4ZZ 0.00004 -0.00747 0.00141 -0.00005 0.00343 13 4XY 0.00609 -0.00039 0.00085 0.00653 -0.00369 14 4XZ 0.00273 -0.00374 -0.00220 -0.00234 -0.00123 15 4YZ -0.00046 0.00264 -0.00733 -0.00313 -0.00177 16 2 C 1S -0.00116 -0.04049 0.01264 0.00743 0.02493 17 2S 0.00264 0.08451 -0.02990 -0.01552 -0.05368 18 2PX -0.06711 0.12591 0.13756 -0.11135 -0.09780 19 2PY 0.01268 0.04042 0.00062 0.01652 0.00125 20 2PZ -0.07145 -0.19486 -0.07376 -0.04472 -0.15445 21 3S 0.00642 0.12027 -0.03491 -0.03004 -0.09566 22 3PX -0.01320 0.05812 0.06862 -0.04864 -0.04939 23 3PY 0.00605 0.00695 -0.00413 0.00236 0.03840 24 3PZ -0.02989 -0.07421 -0.03614 -0.03177 -0.05925 25 4XX -0.00016 -0.01149 -0.00021 0.00220 0.00040 26 4YY -0.00003 -0.00361 -0.00038 -0.00119 0.00675 27 4ZZ 0.00247 0.00821 0.00114 0.00121 -0.00173 28 4XY -0.00044 0.00959 0.00435 0.00411 -0.00415 29 4XZ -0.00577 0.00892 0.00136 -0.00294 -0.00104 30 4YZ -0.00023 -0.01589 -0.00182 0.00038 -0.00689 31 3 H 1S 0.04156 0.15909 0.02581 0.02208 0.06277 32 2S 0.02729 0.11920 0.02290 0.01098 0.05832 33 4 C 1S -0.00122 0.04046 0.01267 0.00753 -0.02490 34 2S 0.00277 -0.08445 -0.02995 -0.01574 0.05364 35 2PX -0.06703 -0.12600 0.13743 -0.11176 0.09744 36 2PY -0.01272 0.04044 -0.00054 -0.01651 0.00128 37 2PZ -0.07174 0.19498 -0.07365 -0.04516 0.15431 38 3S 0.00657 -0.12017 -0.03500 -0.03045 0.09557 39 3PX -0.01315 -0.05813 0.06855 -0.04885 0.04923 40 3PY -0.00608 0.00694 0.00416 -0.00250 0.03843 41 3PZ -0.03001 0.07427 -0.03611 -0.03194 0.05915 42 4XX -0.00017 0.01148 -0.00020 0.00220 -0.00039 43 4YY -0.00004 0.00363 -0.00038 -0.00116 -0.00675 44 4ZZ 0.00248 -0.00822 0.00113 0.00121 0.00172 45 4XY 0.00043 0.00959 -0.00434 -0.00408 -0.00416 46 4XZ -0.00576 -0.00894 0.00136 -0.00295 0.00102 47 4YZ 0.00025 -0.01589 0.00181 -0.00036 -0.00690 48 5 H 1S 0.04180 -0.15913 0.02568 0.02224 -0.06275 49 2S 0.02746 -0.11924 0.02280 0.01114 -0.05834 50 6 H 1S 0.00350 0.05802 0.01264 0.06805 -0.14196 51 2S -0.00052 0.04333 0.00726 0.05404 -0.13252 52 7 C 1S 0.00711 0.02136 0.00064 0.00804 -0.01044 53 2S -0.01540 -0.04260 -0.00119 -0.02008 0.01627 54 2PX 0.18692 -0.00051 -0.07036 -0.10620 -0.11581 55 2PY -0.01822 0.01642 -0.00603 -0.17266 0.01002 56 2PZ 0.03373 -0.08149 0.15594 0.01169 -0.02823 57 3S -0.02445 -0.07056 -0.00543 -0.01600 0.06970 58 3PX 0.08593 -0.00497 -0.03320 -0.04128 -0.06048 59 3PY 0.00031 0.00890 -0.00170 -0.07698 0.03640 60 3PZ 0.00522 -0.03307 0.07121 0.01164 -0.02262 61 4XX 0.00158 -0.00403 0.00631 0.00533 0.00075 62 4YY -0.00124 0.00346 0.00027 -0.00416 -0.00485 63 4ZZ 0.00038 0.00191 -0.00290 0.00094 0.00257 64 4XY -0.00195 -0.00008 0.00049 0.00096 0.00812 65 4XZ 0.00471 -0.00054 -0.00236 -0.00655 -0.00154 66 4YZ 0.00025 0.00649 -0.00025 0.00216 -0.00177 67 8 H 1S -0.07481 -0.04377 0.07561 0.08868 0.06409 68 2S -0.03496 -0.02957 0.06074 0.07150 0.05641 69 9 H 1S 0.09104 -0.05055 0.01779 -0.01954 -0.05751 70 2S 0.07123 -0.03196 0.01354 -0.02240 -0.04404 71 10 C 1S 0.00714 -0.02134 0.00062 0.00800 0.01048 72 2S -0.01548 0.04257 -0.00116 -0.02001 -0.01637 73 2PX 0.18690 0.00094 -0.07039 -0.10667 0.11552 74 2PY 0.01819 0.01643 0.00594 0.17260 0.01076 75 2PZ 0.03362 0.08153 0.15603 0.01176 0.02836 76 3S -0.02453 0.07051 -0.00538 -0.01574 -0.06979 77 3PX 0.08592 0.00516 -0.03321 -0.04152 0.06035 78 3PY -0.00032 0.00890 0.00165 0.07684 0.03672 79 3PZ 0.00516 0.03307 0.07124 0.01162 0.02272 80 4XX 0.00158 0.00403 0.00631 0.00534 -0.00073 81 4YY -0.00124 -0.00347 0.00027 -0.00417 0.00484 82 4ZZ 0.00038 -0.00190 -0.00290 0.00095 -0.00256 83 4XY 0.00194 -0.00007 -0.00049 -0.00098 0.00812 84 4XZ 0.00471 0.00055 -0.00236 -0.00656 0.00153 85 4YZ -0.00026 0.00649 0.00026 -0.00216 -0.00177 86 11 H 1S -0.07486 0.04358 0.07567 0.08895 -0.06377 87 2S -0.03498 0.02946 0.06078 0.07174 -0.05615 88 12 H 1S 0.09095 0.05075 0.01782 -0.01973 0.05753 89 2S 0.07118 0.03214 0.01356 -0.02254 0.04405 90 13 C 1S 0.00127 0.00243 -0.00220 -0.01739 -0.02379 91 2S -0.00365 -0.00492 0.00301 0.03999 0.04674 92 2PX -0.08027 0.01777 -0.11700 -0.06558 0.01873 93 2PY -0.00356 -0.00235 -0.00725 0.26419 -0.01862 94 2PZ 0.08258 0.01452 -0.03928 0.05670 -0.03104 95 3S 0.00912 -0.00945 0.01683 0.03421 0.11662 96 3PX -0.03082 0.00121 -0.05467 -0.01866 -0.01044 97 3PY -0.00304 -0.01022 -0.00517 0.07890 0.01894 98 3PZ 0.03762 0.01387 -0.02414 0.02092 -0.00600 99 4XX -0.00240 -0.00173 0.00283 -0.01092 0.00538 100 4YY -0.00086 0.00225 -0.00031 0.00613 -0.00561 101 4ZZ 0.00214 0.00107 -0.00403 -0.00253 -0.00230 102 4XY 0.00175 -0.00041 0.00016 0.00396 -0.00551 103 4XZ -0.00048 -0.00200 0.00366 0.00392 -0.00199 104 4YZ 0.00034 -0.00166 -0.00277 -0.00206 0.00445 105 14 H 1S -0.05126 0.00357 -0.03802 -0.12364 0.05265 106 2S -0.03838 0.00432 -0.03009 -0.11636 0.04619 107 15 C 1S 0.00394 0.02023 0.00049 -0.00629 -0.00455 108 2S -0.00463 -0.04288 -0.00034 0.01182 0.00181 109 2PX 0.11576 -0.01503 0.01935 0.01022 0.12506 110 2PY 0.00931 -0.06130 0.01996 0.09525 0.20919 111 2PZ -0.00359 -0.08426 -0.15059 0.07886 0.04277 112 3S -0.02855 -0.05760 -0.00704 0.02387 0.03437 113 3PX 0.04304 0.00521 0.00227 -0.00650 0.06839 114 3PY 0.01833 -0.02412 0.01690 0.03442 0.05373 115 3PZ 0.00494 -0.04564 -0.05490 0.03661 0.01483 116 4XX 0.00105 -0.00006 -0.00148 -0.00390 -0.00924 117 4YY 0.00039 -0.00560 0.00078 0.00629 0.01278 118 4ZZ 0.00003 0.00747 0.00143 -0.00003 -0.00343 119 4XY -0.00609 -0.00039 -0.00085 -0.00652 -0.00372 120 4XZ 0.00272 0.00375 -0.00220 -0.00235 0.00122 121 4YZ 0.00046 0.00263 0.00733 0.00315 -0.00174 122 16 H 1S 0.00355 -0.05802 0.01261 0.06754 0.14221 123 2S -0.00050 -0.04333 0.00723 0.05356 0.13272 124 17 C 1S 0.00127 -0.00242 -0.00220 -0.01747 0.02373 125 2S -0.00365 0.00490 0.00302 0.04015 -0.04660 126 2PX -0.08029 -0.01773 -0.11699 -0.06548 -0.01897 127 2PY 0.00349 -0.00221 0.00726 -0.26417 -0.01953 128 2PZ 0.08262 -0.01444 -0.03930 0.05641 0.03124 129 3S 0.00914 0.00945 0.01684 0.03463 -0.11649 130 3PX -0.03085 -0.00120 -0.05467 -0.01869 0.01036 131 3PY 0.00300 -0.01016 0.00517 -0.07899 0.01868 132 3PZ 0.03765 -0.01383 -0.02415 0.02083 0.00610 133 4XX -0.00240 0.00173 0.00283 -0.01090 -0.00542 134 4YY -0.00086 -0.00225 -0.00032 0.00611 0.00562 135 4ZZ 0.00214 -0.00106 -0.00403 -0.00254 0.00229 136 4XY -0.00175 -0.00041 -0.00016 -0.00395 -0.00553 137 4XZ -0.00048 0.00199 0.00366 0.00391 0.00200 138 4YZ -0.00034 -0.00166 0.00277 0.00205 0.00446 139 18 H 1S -0.05128 -0.00353 -0.03801 -0.12346 -0.05309 140 2S -0.03839 -0.00428 -0.03008 -0.11620 -0.04660 141 19 O 1S 0.00298 -0.01457 -0.01994 0.02280 0.01319 142 2S -0.00728 0.03329 0.04343 -0.05009 -0.03087 143 2PX 0.09003 0.21869 -0.14731 0.04675 0.07761 144 2PY -0.00296 -0.05941 0.04949 0.09227 0.04905 145 2PZ 0.05083 -0.06860 0.11601 -0.07278 0.14389 146 3S -0.00666 0.06501 0.09237 -0.09574 -0.04620 147 3PX 0.05382 0.11725 -0.07532 0.03151 0.05928 148 3PY 0.00300 -0.02916 0.02434 0.05870 0.02912 149 3PZ 0.02988 -0.02744 0.06331 -0.04492 0.09154 150 4XX -0.00321 0.00319 -0.00900 -0.00111 0.00428 151 4YY -0.00041 -0.00280 0.00313 0.00659 0.00038 152 4ZZ 0.00407 -0.00459 -0.00119 0.00013 -0.00271 153 4XY 0.00596 0.00729 -0.00396 0.00298 0.00441 154 4XZ -0.00172 0.00348 0.00305 -0.00073 0.00442 155 4YZ 0.00535 -0.00268 0.00494 -0.00373 0.00529 156 20 C 1S -0.01272 -0.00001 0.02410 -0.01256 -0.00003 157 2S 0.02559 0.00003 -0.05182 0.02668 0.00006 158 2PX 0.17666 -0.00006 0.23810 0.00617 0.00002 159 2PY -0.00006 0.19235 0.00012 0.00013 -0.04830 160 2PZ 0.26165 0.00019 -0.10461 -0.02255 0.00001 161 3S 0.04054 0.00004 -0.06236 0.03093 0.00006 162 3PX 0.06565 -0.00003 0.09684 0.01121 0.00002 163 3PY -0.00003 0.08661 0.00005 0.00005 -0.01877 164 3PZ 0.10795 0.00009 -0.04625 -0.01909 -0.00001 165 4XX -0.00920 0.00000 -0.01604 0.00369 0.00001 166 4YY -0.00500 -0.00001 0.02517 -0.00949 -0.00002 167 4ZZ 0.01196 0.00001 -0.00791 0.00441 0.00001 168 4XY 0.00000 0.00406 0.00000 0.00002 -0.00912 169 4XZ -0.00085 0.00001 -0.00812 -0.00329 -0.00001 170 4YZ 0.00001 -0.01117 -0.00001 0.00000 -0.00443 171 21 H 1S -0.12285 0.00002 -0.15163 0.01551 0.00003 172 2S -0.09502 0.00001 -0.11290 0.00910 0.00001 173 22 H 1S 0.16594 0.00012 -0.06442 0.01194 0.00005 174 2S 0.10371 0.00007 -0.03655 0.01737 0.00004 175 23 O 1S 0.00298 0.01457 -0.01993 0.02285 -0.01311 176 2S -0.00726 -0.03331 0.04341 -0.05021 0.03069 177 2PX 0.09029 -0.21844 -0.14753 0.04695 -0.07740 178 2PY 0.00305 -0.05936 -0.04957 -0.09250 0.04871 179 2PZ 0.05086 0.06854 0.11605 -0.07227 -0.14414 180 3S -0.00663 -0.06503 0.09234 -0.09595 0.04588 181 3PX 0.05396 -0.11711 -0.07544 0.03168 -0.05914 182 3PY -0.00295 -0.02914 -0.02438 -0.05883 0.02889 183 3PZ 0.02992 0.02740 0.06332 -0.04461 -0.09169 184 4XX -0.00320 -0.00319 -0.00901 -0.00109 -0.00429 185 4YY -0.00042 0.00279 0.00313 0.00659 -0.00036 186 4ZZ 0.00406 0.00460 -0.00118 0.00012 0.00271 187 4XY -0.00597 0.00728 0.00397 -0.00299 0.00440 188 4XZ -0.00171 -0.00349 0.00305 -0.00072 -0.00442 189 4YZ -0.00535 -0.00269 -0.00494 0.00371 0.00530 31 32 33 34 35 O O O O O Eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35263 -0.32933 1 1 C 1S 0.00497 -0.02425 0.00054 -0.00319 0.01017 2 2S -0.00977 0.05850 -0.00201 0.00636 -0.02308 3 2PX -0.10409 0.12588 -0.14965 -0.08951 -0.01836 4 2PY -0.03390 0.23007 -0.02149 -0.07080 -0.06922 5 2PZ -0.08645 0.03539 0.14728 -0.08010 -0.02441 6 3S -0.02108 0.07468 -0.00692 0.01602 -0.03305 7 3PX -0.04180 0.06977 -0.06736 -0.03536 0.02496 8 3PY -0.01396 0.07688 -0.00738 -0.03766 -0.03361 9 3PZ -0.01919 0.01822 0.06311 -0.06523 -0.00795 10 4XX 0.00205 0.00273 -0.00703 -0.00049 0.00156 11 4YY 0.00101 -0.01073 0.00131 0.00567 0.00327 12 4ZZ -0.00122 0.00406 0.00576 -0.00359 -0.00255 13 4XY -0.00249 0.00490 -0.00298 0.00235 -0.00134 14 4XZ 0.00631 0.00094 0.00846 0.00484 0.00478 15 4YZ -0.00805 0.00012 0.00327 0.00580 -0.00041 16 2 C 1S -0.01798 0.00493 -0.00698 0.00781 0.02926 17 2S 0.03888 -0.00440 0.01309 -0.01767 -0.06290 18 2PX 0.06770 0.01904 0.11673 -0.01490 0.06087 19 2PY -0.02169 0.02592 0.00939 0.23173 0.00449 20 2PZ 0.18097 -0.00085 -0.08488 0.02284 -0.05800 21 3S 0.06507 -0.05981 0.02299 -0.04052 -0.11918 22 3PX 0.04460 0.00439 0.04769 -0.00867 -0.02750 23 3PY -0.00039 0.03590 0.00528 0.09192 0.03470 24 3PZ 0.07791 -0.00268 -0.03496 0.01657 -0.02134 25 4XX 0.00171 -0.00819 -0.01444 0.00647 -0.00242 26 4YY 0.00252 0.00579 0.00225 -0.00964 0.00687 27 4ZZ -0.00969 0.00199 0.01074 0.00486 -0.00170 28 4XY -0.00040 0.00435 0.00169 0.00689 -0.00507 29 4XZ -0.00120 -0.00118 0.00694 -0.00321 0.00812 30 4YZ 0.00278 0.00223 -0.00051 -0.00234 -0.00046 31 3 H 1S -0.09406 0.00449 0.06542 0.04202 0.00330 32 2S -0.08868 0.00649 0.06207 0.04366 0.01988 33 4 C 1S -0.01799 -0.00491 -0.00698 0.00783 -0.02925 34 2S 0.03888 0.00435 0.01309 -0.01771 0.06288 35 2PX 0.06781 -0.01917 0.11669 -0.01486 -0.06086 36 2PY 0.02163 0.02585 -0.00933 -0.23173 0.00441 37 2PZ 0.18081 0.00071 -0.08487 0.02279 0.05811 38 3S 0.06513 0.05972 0.02299 -0.04059 0.11918 39 3PX 0.04463 -0.00447 0.04770 -0.00870 0.02746 40 3PY 0.00038 0.03587 -0.00524 -0.09191 0.03467 41 3PZ 0.07784 0.00263 -0.03496 0.01654 0.02141 42 4XX 0.00171 0.00819 -0.01443 0.00647 0.00242 43 4YY 0.00252 -0.00580 0.00225 -0.00965 -0.00687 44 4ZZ -0.00969 -0.00198 0.01073 0.00487 0.00170 45 4XY 0.00039 0.00435 -0.00169 -0.00689 -0.00507 46 4XZ -0.00120 0.00118 0.00694 -0.00321 -0.00812 47 4YZ -0.00276 0.00223 0.00050 0.00233 -0.00045 48 5 H 1S -0.09397 -0.00440 0.06538 0.04198 -0.00335 49 2S -0.08860 -0.00641 0.06203 0.04363 -0.01992 50 6 H 1S 0.01560 -0.12551 0.01165 0.05301 0.03717 51 2S 0.01531 -0.12998 0.01156 0.03898 0.03164 52 7 C 1S 0.01155 -0.00824 -0.00621 -0.01204 0.00530 53 2S -0.02382 0.01582 0.01284 0.02413 -0.01356 54 2PX 0.14500 0.14386 0.09092 0.04015 0.14430 55 2PY -0.10756 0.01404 -0.07482 0.25471 0.00050 56 2PZ 0.16256 -0.09931 -0.12820 0.00215 0.06089 57 3S -0.04488 0.04926 0.02187 0.05980 -0.01213 58 3PX 0.06500 0.07126 0.04699 0.01990 0.05697 59 3PY -0.04519 0.02754 -0.03817 0.11620 0.00030 60 3PZ 0.08051 -0.03764 -0.06807 -0.00458 0.02396 61 4XX 0.00725 -0.00387 -0.00429 -0.00773 0.00092 62 4YY -0.00326 -0.00480 -0.00105 0.00893 0.00141 63 4ZZ 0.00102 0.00672 0.00319 -0.00535 -0.00152 64 4XY -0.00048 -0.00942 0.00007 0.00022 -0.00955 65 4XZ 0.01223 0.00185 0.00725 0.00459 0.00877 66 4YZ 0.00023 0.00242 0.00098 0.00182 -0.00267 67 8 H 1S -0.02348 -0.10242 -0.06511 -0.07626 -0.07560 68 2S -0.01831 -0.09382 -0.05462 -0.08331 -0.07857 69 9 H 1S 0.14193 0.04233 0.02641 -0.02728 0.10119 70 2S 0.12691 0.03011 0.02435 -0.03098 0.10818 71 10 C 1S 0.01156 0.00823 -0.00621 -0.01204 -0.00530 72 2S -0.02384 -0.01578 0.01285 0.02412 0.01357 73 2PX 0.14483 -0.14399 0.09089 0.04042 -0.14425 74 2PY 0.10750 0.01374 0.07493 -0.25470 0.00033 75 2PZ 0.16268 0.09916 -0.12813 0.00216 -0.06084 76 3S -0.04493 -0.04920 0.02187 0.05978 0.01215 77 3PX 0.06492 -0.07131 0.04697 0.02002 -0.05697 78 3PY 0.04517 0.02742 0.03825 -0.11619 0.00022 79 3PZ 0.08055 0.03758 -0.06803 -0.00459 -0.02392 80 4XX 0.00725 0.00387 -0.00429 -0.00773 -0.00092 81 4YY -0.00325 0.00480 -0.00105 0.00893 -0.00140 82 4ZZ 0.00101 -0.00672 0.00318 -0.00535 0.00151 83 4XY 0.00046 -0.00942 -0.00008 -0.00021 -0.00955 84 4XZ 0.01223 -0.00187 0.00725 0.00460 -0.00877 85 4YZ -0.00023 0.00242 -0.00098 -0.00180 -0.00267 86 11 H 1S -0.02338 0.10242 -0.06510 -0.07634 0.07553 87 2S -0.01823 0.09382 -0.05462 -0.08337 0.07847 88 12 H 1S 0.14186 -0.04249 0.02643 -0.02709 -0.10119 89 2S 0.12687 -0.03026 0.02436 -0.03081 -0.10818 90 13 C 1S -0.00240 -0.00700 0.01065 -0.00042 0.00809 91 2S 0.00493 0.01660 -0.02473 0.00347 -0.01229 92 2PX 0.00202 -0.15590 0.16750 0.01405 0.03547 93 2PY 0.11023 0.01482 0.16018 0.10327 0.00360 94 2PZ -0.05752 0.10304 -0.04854 -0.04633 -0.01702 95 3S 0.00545 0.04995 -0.03838 -0.01719 -0.06705 96 3PX 0.00098 -0.04400 0.07502 0.01389 0.03844 97 3PY 0.03517 0.03516 0.06278 0.04135 -0.00906 98 3PZ -0.02680 0.03729 -0.01933 -0.02432 -0.01357 99 4XX -0.00082 0.00151 -0.00353 -0.00304 -0.00120 100 4YY 0.00207 -0.00778 0.00160 0.00284 0.00246 101 4ZZ -0.00313 0.00310 0.00226 -0.00079 0.00076 102 4XY 0.00043 0.01084 0.00049 0.00201 -0.00195 103 4XZ 0.00451 -0.00292 0.00187 0.00270 0.00156 104 4YZ -0.00175 -0.00730 0.00042 -0.00032 0.00118 105 14 H 1S -0.02668 -0.10346 0.01326 -0.02505 0.01373 106 2S -0.02676 -0.09939 0.01130 -0.02708 0.01143 107 15 C 1S 0.00500 0.02425 0.00056 -0.00317 -0.01018 108 2S -0.00983 -0.05849 -0.00204 0.00632 0.02309 109 2PX -0.10424 -0.12578 -0.14971 -0.08942 0.01828 110 2PY 0.03415 0.23002 0.02144 0.07089 -0.06912 111 2PZ -0.08641 -0.03521 0.14729 -0.08019 0.02429 112 3S -0.02116 -0.07466 -0.00696 0.01594 0.03310 113 3PX -0.04189 -0.06973 -0.06739 -0.03529 -0.02496 114 3PY 0.01404 0.07685 0.00735 0.03771 -0.03359 115 3PZ -0.01916 -0.01817 0.06310 -0.06526 0.00787 116 4XX 0.00205 -0.00273 -0.00703 -0.00049 -0.00157 117 4YY 0.00102 0.01073 0.00132 0.00568 -0.00326 118 4ZZ -0.00122 -0.00406 0.00576 -0.00359 0.00254 119 4XY 0.00249 0.00489 0.00298 -0.00236 -0.00133 120 4XZ 0.00631 -0.00095 0.00846 0.00485 -0.00478 121 4YZ 0.00805 0.00012 -0.00327 -0.00579 -0.00042 122 16 H 1S 0.01572 0.12550 0.01168 0.05304 -0.03708 123 2S 0.01543 0.12996 0.01160 0.03902 -0.03154 124 17 C 1S -0.00240 0.00700 0.01065 -0.00041 -0.00809 125 2S 0.00493 -0.01661 -0.02474 0.00346 0.01229 126 2PX 0.00224 0.15586 0.16760 0.01399 -0.03545 127 2PY -0.11016 0.01506 -0.16012 -0.10325 0.00347 128 2PZ -0.05770 -0.10295 -0.04868 -0.04637 0.01695 129 3S 0.00541 -0.04995 -0.03838 -0.01724 0.06700 130 3PX 0.00105 0.04398 0.07504 0.01387 -0.03842 131 3PY -0.03510 0.03524 -0.06276 -0.04134 -0.00913 132 3PZ -0.02686 -0.03723 -0.01938 -0.02435 0.01351 133 4XX -0.00082 -0.00151 -0.00353 -0.00304 0.00119 134 4YY 0.00207 0.00779 0.00160 0.00284 -0.00246 135 4ZZ -0.00313 -0.00310 0.00226 -0.00079 -0.00077 136 4XY -0.00042 0.01083 -0.00049 -0.00202 -0.00195 137 4XZ 0.00451 0.00292 0.00187 0.00270 -0.00156 138 4YZ 0.00175 -0.00730 -0.00043 0.00033 0.00118 139 18 H 1S -0.02654 0.10348 0.01330 -0.02511 -0.01376 140 2S -0.02663 0.09941 0.01134 -0.02714 -0.01146 141 19 O 1S 0.00134 -0.00589 -0.01045 0.03054 0.03208 142 2S -0.00555 0.01528 0.02289 -0.05896 -0.06452 143 2PX 0.06067 0.00314 -0.14190 0.08104 0.13850 144 2PY -0.02415 0.02195 -0.02091 0.16846 0.33581 145 2PZ 0.02695 -0.07868 0.12882 -0.02222 0.09102 146 3S 0.00339 0.02252 0.04412 -0.15114 -0.12264 147 3PX 0.03640 -0.00623 -0.08350 0.05431 0.10072 148 3PY -0.00912 0.01534 -0.02329 0.11174 0.23022 149 3PZ 0.01610 -0.05131 0.08151 -0.01865 0.06295 150 4XX 0.00618 -0.00096 -0.00325 0.00353 0.00352 151 4YY -0.00214 0.00138 -0.00106 0.01295 0.01504 152 4ZZ -0.00567 -0.00040 0.00185 0.00022 -0.00162 153 4XY 0.00159 0.00097 -0.00614 0.00086 0.01046 154 4XZ 0.00158 -0.00171 0.00174 0.00042 0.00008 155 4YZ 0.00006 -0.00254 0.00573 0.00179 0.00386 156 20 C 1S -0.00305 0.00000 0.00463 -0.02999 -0.00001 157 2S 0.00648 0.00000 -0.00962 0.07323 0.00001 158 2PX -0.12683 0.00004 0.13297 0.07439 0.00004 159 2PY -0.00004 0.02873 0.00001 0.00004 -0.16533 160 2PZ -0.04889 0.00002 -0.04112 -0.08458 0.00002 161 3S 0.00754 0.00000 0.00521 0.08566 0.00001 162 3PX -0.05472 0.00002 0.05112 0.04243 0.00002 163 3PY -0.00002 0.02482 0.00001 0.00001 -0.01053 164 3PZ -0.00384 0.00000 -0.00839 -0.03403 -0.00001 165 4XX 0.01077 0.00000 -0.01347 0.00510 0.00000 166 4YY -0.00433 0.00000 0.02011 -0.00781 -0.00001 167 4ZZ -0.00695 0.00001 -0.00703 0.00003 0.00001 168 4XY 0.00001 0.00223 -0.00001 0.00001 -0.02075 169 4XZ 0.00280 0.00000 -0.00140 -0.00590 0.00000 170 4YZ 0.00001 0.00312 0.00000 0.00000 0.00709 171 21 H 1S 0.09174 -0.00003 -0.08961 0.00674 -0.00001 172 2S 0.07539 -0.00003 -0.07889 -0.00532 -0.00001 173 22 H 1S -0.04695 0.00003 -0.03415 -0.01721 0.00003 174 2S -0.05774 0.00004 -0.04765 -0.03496 0.00004 175 23 O 1S 0.00136 0.00589 -0.01045 0.03055 -0.03207 176 2S -0.00558 -0.01528 0.02290 -0.05898 0.06451 177 2PX 0.06087 -0.00317 -0.14196 0.08115 -0.13856 178 2PY 0.02416 0.02191 0.02093 -0.16851 0.33571 179 2PZ 0.02710 0.07857 0.12880 -0.02209 -0.09117 180 3S 0.00337 -0.02255 0.04411 -0.15117 0.12256 181 3PX 0.03654 0.00621 -0.08354 0.05439 -0.10077 182 3PY 0.00913 0.01532 0.02331 -0.11178 0.23014 183 3PZ 0.01621 0.05124 0.08150 -0.01857 -0.06305 184 4XX 0.00619 0.00095 -0.00326 0.00354 -0.00352 185 4YY -0.00214 -0.00137 -0.00106 0.01296 -0.01503 186 4ZZ -0.00568 0.00041 0.00186 0.00021 0.00162 187 4XY -0.00160 0.00097 0.00614 -0.00086 0.01047 188 4XZ 0.00159 0.00171 0.00174 0.00042 -0.00008 189 4YZ -0.00007 -0.00253 -0.00573 -0.00179 0.00386 36 37 38 39 40 O O O O O Eigenvalues -- -0.32197 -0.30265 -0.30190 -0.26084 -0.25982 1 1 C 1S -0.00876 -0.00437 -0.00398 0.01335 -0.01533 2 2S 0.02333 0.00109 0.01641 -0.02124 0.02642 3 2PX 0.00051 0.16106 -0.03354 0.04830 -0.17036 4 2PY 0.01419 -0.01830 0.18621 -0.02437 0.01932 5 2PZ 0.21015 -0.16378 0.00827 -0.03258 -0.08453 6 3S 0.01684 0.07334 0.00339 -0.10006 0.12723 7 3PX 0.01337 0.06831 -0.01307 0.01824 -0.07454 8 3PY -0.01201 0.02423 0.06819 -0.05092 0.04385 9 3PZ 0.08885 -0.08507 -0.00777 0.00008 -0.06054 10 4XX -0.00437 0.00285 0.00751 0.01065 -0.00127 11 4YY 0.00032 0.00199 -0.01921 0.00057 -0.00013 12 4ZZ 0.00395 -0.00542 0.00949 -0.00831 -0.00009 13 4XY -0.00075 0.00433 0.00272 0.00323 -0.00566 14 4XZ -0.00410 -0.00982 0.00138 0.00422 0.00489 15 4YZ 0.00610 -0.00523 -0.00079 0.00166 -0.00215 16 2 C 1S 0.00789 -0.01033 0.00669 -0.01762 0.00644 17 2S -0.00800 0.01944 -0.01625 0.03876 -0.02014 18 2PX 0.10022 0.07871 0.02173 0.01999 -0.08359 19 2PY 0.02261 0.03466 0.26273 0.01037 0.00947 20 2PZ 0.09397 -0.00898 0.00471 -0.01962 -0.13895 21 3S -0.07784 0.06479 -0.03579 0.08378 -0.00833 22 3PX 0.05498 0.02730 0.02045 0.03127 0.00535 23 3PY 0.05955 0.03187 0.10942 0.01606 0.00301 24 3PZ 0.02168 0.02938 0.01316 0.01554 -0.04354 25 4XX -0.00017 -0.01280 0.00752 -0.01372 -0.01476 26 4YY 0.00446 0.00274 -0.01558 0.00321 0.00250 27 4ZZ -0.00599 0.00750 0.00994 0.00960 0.01350 28 4XY 0.00134 0.00163 -0.00042 0.00196 -0.00604 29 4XZ -0.00171 0.00672 -0.00025 -0.00530 -0.00995 30 4YZ 0.00854 0.00053 -0.00464 0.00020 -0.00653 31 3 H 1S -0.07087 0.03421 0.07129 0.04655 0.11087 32 2S -0.07780 0.04236 0.08088 0.03949 0.13070 33 4 C 1S -0.00790 0.01028 0.00676 -0.01762 -0.00646 34 2S 0.00802 -0.01933 -0.01638 0.03876 0.02020 35 2PX -0.10025 -0.07894 0.02119 0.01996 0.08364 36 2PY 0.02274 0.03665 -0.26245 -0.01035 0.00961 37 2PZ -0.09393 0.00894 0.00479 -0.01972 0.13890 38 3S 0.07790 -0.06450 -0.03628 0.08377 0.00843 39 3PX -0.05499 -0.02748 0.02026 0.03138 -0.00530 40 3PY 0.05959 0.03271 -0.10918 -0.01604 0.00305 41 3PZ -0.02162 -0.02946 0.01290 0.01549 0.04350 42 4XX 0.00016 0.01274 0.00762 -0.01374 0.01475 43 4YY -0.00446 -0.00262 -0.01561 0.00321 -0.00248 44 4ZZ 0.00600 -0.00757 0.00988 0.00961 -0.01351 45 4XY 0.00135 0.00164 0.00044 -0.00197 -0.00604 46 4XZ 0.00171 -0.00673 -0.00030 -0.00530 0.00993 47 4YZ 0.00853 0.00050 0.00463 -0.00020 -0.00653 48 5 H 1S 0.07086 -0.03472 0.07094 0.04663 -0.11089 49 2S 0.07779 -0.04294 0.08045 0.03958 -0.13076 50 6 H 1S -0.00174 0.02199 -0.14910 0.00557 -0.00062 51 2S -0.01843 0.02486 -0.17479 0.00253 -0.00885 52 7 C 1S -0.00702 0.00504 0.00389 0.01180 -0.00292 53 2S 0.01723 -0.01440 -0.01368 -0.03046 0.00865 54 2PX -0.12752 -0.17140 0.00412 -0.04039 0.02528 55 2PY -0.01060 0.00881 -0.21486 0.03981 0.00065 56 2PZ -0.19991 0.14079 -0.02719 0.06804 0.04849 57 3S 0.04540 -0.02352 0.00534 -0.05171 0.00434 58 3PX -0.06306 -0.08166 -0.00014 -0.01310 0.00006 59 3PY -0.00693 0.00227 -0.10928 0.04214 -0.02024 60 3PZ -0.09368 0.08965 -0.02363 0.01011 0.07182 61 4XX -0.00635 0.00664 0.00505 0.00358 0.00023 62 4YY 0.00024 0.00000 -0.01087 -0.00133 -0.00104 63 4ZZ 0.00368 -0.00492 0.00760 -0.00236 0.00084 64 4XY 0.00824 0.01074 0.00094 0.00127 -0.00147 65 4XZ -0.00854 -0.01152 0.00065 -0.00511 0.00619 66 4YZ 0.01198 -0.00826 -0.00440 0.00071 -0.00313 67 8 H 1S 0.02279 0.14893 0.04054 0.02818 -0.01319 68 2S 0.00051 0.14889 0.03589 0.06521 -0.07442 69 9 H 1S -0.14361 -0.05632 0.04523 -0.02052 0.04540 70 2S -0.14985 -0.06478 0.05027 0.00017 0.04349 71 10 C 1S 0.00703 -0.00507 0.00385 0.01179 0.00292 72 2S -0.01725 0.01451 -0.01357 -0.03043 -0.00864 73 2PX 0.12747 0.17131 0.00531 -0.04047 -0.02539 74 2PY -0.01052 0.00729 0.21494 -0.03984 0.00058 75 2PZ 0.19991 -0.14057 -0.02821 0.06804 -0.04843 76 3S -0.04542 0.02352 0.00553 -0.05168 -0.00435 77 3PX 0.06304 0.08162 0.00045 -0.01315 -0.00009 78 3PY -0.00688 0.00151 0.10931 -0.04211 -0.02025 79 3PZ 0.09369 -0.08945 -0.02432 0.01015 -0.07179 80 4XX 0.00635 -0.00668 0.00499 0.00358 -0.00023 81 4YY -0.00026 0.00009 -0.01087 -0.00133 0.00104 82 4ZZ -0.00366 0.00485 0.00764 -0.00236 -0.00085 83 4XY 0.00824 0.01073 -0.00086 -0.00127 -0.00146 84 4XZ 0.00854 0.01153 0.00073 -0.00511 -0.00620 85 4YZ 0.01198 -0.00830 0.00432 -0.00071 -0.00313 86 11 H 1S -0.02271 -0.14921 0.03943 0.02823 0.01323 87 2S -0.00045 -0.14916 0.03483 0.06519 0.07447 88 12 H 1S 0.14361 0.05597 0.04557 -0.02056 -0.04547 89 2S 0.14985 0.06438 0.05068 0.00011 -0.04358 90 13 C 1S 0.00179 -0.01268 0.00168 -0.00579 0.00695 91 2S -0.00484 0.03779 -0.00458 0.01266 -0.01728 92 2PX 0.07242 -0.18035 -0.02111 0.09513 0.04930 93 2PY 0.00179 -0.01883 -0.11554 -0.00699 0.01206 94 2PZ 0.00436 0.06254 0.00609 0.27521 -0.06841 95 3S 0.00638 -0.02807 -0.00034 0.04731 -0.03973 96 3PX 0.02904 -0.04517 -0.01392 0.06481 0.03317 97 3PY 0.02130 -0.05933 -0.03887 -0.01321 0.02903 98 3PZ 0.00885 0.00285 0.00569 0.19578 -0.04651 99 4XX -0.00204 0.00005 0.00634 -0.00072 0.00358 100 4YY 0.00069 -0.00135 -0.00551 0.00106 -0.00006 101 4ZZ 0.00300 -0.00211 0.00188 -0.00049 -0.00256 102 4XY -0.00642 0.01552 -0.00404 0.00591 -0.00463 103 4XZ -0.00350 0.00203 -0.00373 0.00029 0.00189 104 4YZ 0.00006 -0.00572 0.00212 0.01060 0.00562 105 14 H 1S 0.03959 -0.10492 0.04190 -0.01293 0.04070 106 2S 0.04732 -0.14173 0.04926 -0.01767 0.05338 107 15 C 1S 0.00876 0.00441 -0.00394 0.01334 0.01534 108 2S -0.02334 -0.00123 0.01640 -0.02122 -0.02645 109 2PX -0.00044 -0.16073 -0.03464 0.04820 0.17044 110 2PY 0.01424 -0.01698 -0.18636 0.02438 0.01941 111 2PZ -0.21009 0.16371 0.00950 -0.03260 0.08456 112 3S -0.01687 -0.07342 0.00276 -0.09994 -0.12734 113 3PX -0.01333 -0.06818 -0.01354 0.01817 0.07456 114 3PY -0.01201 0.02470 -0.06797 0.05087 0.04389 115 3PZ -0.08882 0.08514 -0.00713 0.00007 0.06061 116 4XX 0.00437 -0.00291 0.00749 0.01065 0.00128 117 4YY -0.00033 -0.00184 -0.01923 0.00057 0.00014 118 4ZZ -0.00394 0.00535 0.00954 -0.00831 0.00008 119 4XY -0.00075 0.00435 -0.00268 -0.00322 -0.00566 120 4XZ 0.00410 0.00981 0.00145 0.00422 -0.00489 121 4YZ 0.00611 -0.00524 0.00073 -0.00165 -0.00215 122 16 H 1S 0.00168 -0.02083 -0.14926 0.00556 0.00068 123 2S 0.01838 -0.02350 -0.17497 0.00253 0.00896 124 17 C 1S -0.00179 0.01266 0.00178 -0.00580 -0.00695 125 2S 0.00484 -0.03774 -0.00487 0.01268 0.01729 126 2PX -0.07242 0.18046 -0.01977 0.09516 -0.04919 127 2PY 0.00187 -0.01965 0.11539 0.00682 0.01197 128 2PZ -0.00428 -0.06259 0.00572 0.27517 0.06868 129 3S -0.00638 0.02811 -0.00008 0.04735 0.03978 130 3PX -0.02905 0.04526 -0.01362 0.06483 -0.03311 131 3PY 0.02133 -0.05961 0.03840 0.01307 0.02899 132 3PZ -0.00879 -0.00293 0.00572 0.19576 0.04671 133 4XX 0.00204 -0.00011 0.00634 -0.00072 -0.00358 134 4YY -0.00070 0.00141 -0.00550 0.00107 0.00006 135 4ZZ -0.00300 0.00209 0.00190 -0.00051 0.00257 136 4XY -0.00642 0.01549 0.00416 -0.00591 -0.00464 137 4XZ 0.00350 -0.00199 -0.00374 0.00029 -0.00189 138 4YZ 0.00006 -0.00571 -0.00217 -0.01060 0.00561 139 18 H 1S -0.03957 0.10457 0.04268 -0.01291 -0.04073 140 2S -0.04729 0.14132 0.05033 -0.01765 -0.05341 141 19 O 1S 0.01907 0.00165 0.01993 0.00488 -0.00453 142 2S -0.03420 -0.00266 -0.03704 -0.01048 0.01216 143 2PX -0.05294 0.05422 0.07809 0.09543 -0.18683 144 2PY 0.20610 0.14173 0.12557 -0.01947 0.09078 145 2PZ -0.11325 -0.09704 -0.00116 0.25221 -0.31629 146 3S -0.10121 0.01648 -0.10113 -0.02011 0.01804 147 3PX -0.04446 0.03971 0.05714 0.06797 -0.15285 148 3PY 0.13405 0.10299 0.08694 -0.01363 0.06990 149 3PZ -0.07678 -0.06386 -0.00451 0.18887 -0.23308 150 4XX -0.00179 -0.00233 0.00401 0.00648 -0.00069 151 4YY 0.01105 0.00580 0.00769 -0.00111 0.00561 152 4ZZ 0.00350 -0.00197 0.00109 -0.00215 -0.00489 153 4XY 0.00085 0.00477 -0.00124 0.00182 -0.00544 154 4XZ -0.00309 -0.00074 0.00055 0.00348 -0.00208 155 4YZ -0.00378 -0.00332 0.00313 0.00830 -0.01063 156 20 C 1S 0.00001 0.00008 -0.02233 0.00050 0.00000 157 2S -0.00002 -0.00021 0.05751 0.00168 -0.00001 158 2PX -0.00002 -0.00020 0.04889 -0.06285 -0.00002 159 2PY -0.09427 -0.00002 -0.00001 0.00000 0.01146 160 2PZ -0.00001 0.00034 -0.08979 -0.13056 -0.00005 161 3S -0.00002 -0.00026 0.07010 -0.00258 0.00001 162 3PX -0.00001 -0.00012 0.03025 -0.00198 -0.00002 163 3PY -0.01050 0.02917 0.00013 -0.00001 0.03694 164 3PZ 0.00000 0.00015 -0.03588 0.00038 -0.00001 165 4XX 0.00000 -0.00001 0.00507 0.01613 0.00000 166 4YY 0.00000 0.00002 -0.00487 0.00861 0.00001 167 4ZZ 0.00000 0.00001 -0.00251 -0.02524 -0.00001 168 4XY -0.00438 -0.00419 -0.00002 -0.00001 0.01293 169 4XZ 0.00000 0.00001 -0.00293 0.00420 0.00000 170 4YZ 0.01364 0.00593 0.00003 -0.00001 0.02134 171 21 H 1S 0.00001 -0.00004 0.01665 0.09052 0.00001 172 2S 0.00001 0.00000 0.00560 0.11747 0.00000 173 22 H 1S -0.00002 0.00010 -0.02898 -0.12990 -0.00005 174 2S -0.00002 0.00015 -0.04661 -0.18286 -0.00006 175 23 O 1S -0.01907 -0.00179 0.01991 0.00489 0.00453 176 2S 0.03420 0.00292 -0.03701 -0.01048 -0.01216 177 2PX 0.05284 -0.05477 0.07771 0.09518 0.18675 178 2PY 0.20619 0.14266 -0.12434 0.01945 0.09089 179 2PZ 0.11334 0.09709 -0.00031 0.25189 0.31650 180 3S 0.10125 -0.01573 -0.10125 -0.02019 -0.01800 181 3PX 0.04440 -0.04012 0.05687 0.06775 0.15280 182 3PY 0.13412 0.10363 -0.08604 0.01362 0.06999 183 3PZ 0.07685 0.06392 -0.00395 0.18866 0.23324 184 4XX 0.00179 0.00229 0.00403 0.00649 0.00070 185 4YY -0.01105 -0.00586 0.00764 -0.00110 -0.00562 186 4ZZ -0.00350 0.00197 0.00110 -0.00214 0.00488 187 4XY 0.00085 0.00476 0.00127 -0.00180 -0.00544 188 4XZ 0.00310 0.00074 0.00055 0.00349 0.00209 189 4YZ -0.00377 -0.00330 -0.00316 -0.00829 -0.01063 41 42 43 44 45 O V V V V Eigenvalues -- -0.23697 0.01186 0.07741 0.09618 0.10964 1 1 C 1S 0.01342 0.00006 -0.03286 0.00616 0.03235 2 2S -0.01972 -0.00309 0.05785 -0.00933 -0.04812 3 2PX 0.09185 0.00060 0.02358 0.03095 -0.00050 4 2PY -0.02401 0.00072 -0.09020 -0.00761 0.11041 5 2PZ 0.07801 -0.01693 -0.00406 -0.01238 0.01670 6 3S -0.12264 0.04240 0.40963 -0.08239 -0.48323 7 3PX 0.03104 0.04860 0.03934 0.03724 0.08487 8 3PY -0.06206 0.02367 -0.23528 -0.06483 0.34654 9 3PZ 0.06380 0.07923 -0.00718 0.03853 -0.00954 10 4XX -0.00602 0.01920 -0.00135 -0.00753 -0.00976 11 4YY 0.00078 -0.00050 -0.01207 0.00056 0.01433 12 4ZZ 0.00790 -0.01841 0.00861 0.00773 0.00068 13 4XY 0.00190 0.00116 0.00235 0.00464 0.00412 14 4XZ -0.00910 0.01446 0.00390 0.01137 0.00296 15 4YZ 0.00106 0.00094 -0.00300 -0.00046 -0.00593 16 2 C 1S 0.01147 0.03245 -0.03188 -0.01193 0.00634 17 2S -0.02867 -0.05978 0.06338 0.00673 -0.01742 18 2PX -0.09625 -0.03803 0.03252 0.11829 0.07085 19 2PY -0.04357 -0.06456 0.03564 0.02567 0.00339 20 2PZ -0.07272 -0.05700 -0.10820 -0.12257 -0.07291 21 3S -0.04688 -0.28403 0.38450 0.27335 0.03141 22 3PX 0.01400 0.01459 0.08709 0.23501 0.14652 23 3PY -0.04275 -0.10405 0.08298 0.08300 0.06319 24 3PZ -0.02284 -0.03781 -0.27471 -0.27460 -0.11693 25 4XX -0.00810 0.00676 0.00199 0.00910 0.00897 26 4YY -0.00048 -0.00158 0.00144 -0.00286 -0.00252 27 4ZZ 0.00992 0.00145 -0.01058 -0.01071 -0.00699 28 4XY -0.00015 -0.00204 0.00354 -0.00565 -0.01415 29 4XZ -0.01225 -0.00611 -0.00339 -0.01067 -0.00535 30 4YZ 0.00309 -0.00196 0.01061 0.01040 0.00317 31 3 H 1S 0.03784 0.00725 -0.04820 -0.05076 -0.01696 32 2S 0.07418 0.13526 -0.62371 -0.51430 -0.17281 33 4 C 1S 0.01146 -0.03245 -0.03188 -0.01194 0.00635 34 2S -0.02864 0.05980 0.06338 0.00674 -0.01744 35 2PX -0.09622 0.03802 0.03249 0.11841 0.07095 36 2PY 0.04361 -0.06456 -0.03557 -0.02548 -0.00320 37 2PZ -0.07269 0.05697 -0.10822 -0.12265 -0.07291 38 3S -0.04686 0.28408 0.38448 0.27361 0.03132 39 3PX 0.01406 -0.01463 0.08696 0.23508 0.14668 40 3PY 0.04279 -0.10409 -0.08284 -0.08266 -0.06296 41 3PZ -0.02288 0.03778 -0.27478 -0.27474 -0.11685 42 4XX -0.00811 -0.00676 0.00198 0.00910 0.00897 43 4YY -0.00048 0.00159 0.00145 -0.00286 -0.00253 44 4ZZ 0.00992 -0.00146 -0.01059 -0.01071 -0.00698 45 4XY 0.00015 -0.00204 -0.00354 0.00565 0.01415 46 4XZ -0.01224 0.00612 -0.00339 -0.01067 -0.00535 47 4YZ -0.00309 -0.00196 -0.01060 -0.01040 -0.00316 48 5 H 1S 0.03785 -0.00725 -0.04819 -0.05073 -0.01690 49 2S 0.07416 -0.13530 -0.62368 -0.51425 -0.17242 50 6 H 1S 0.00604 -0.00240 -0.04166 0.00566 0.05280 51 2S 0.00303 0.00268 -0.56765 -0.00809 0.68461 52 7 C 1S -0.01622 0.02890 -0.05257 0.01316 -0.01946 53 2S 0.03180 -0.04433 0.08358 -0.01062 0.02914 54 2PX 0.01738 -0.02434 0.00334 0.16648 -0.01648 55 2PY -0.00069 0.04560 -0.05055 0.02980 -0.02414 56 2PZ -0.07441 0.08299 0.07089 -0.08492 0.04810 57 3S 0.08077 -0.30961 0.65811 -0.27921 0.34522 58 3PX 0.00157 -0.01184 0.05250 0.38953 -0.02853 59 3PY -0.00763 0.07539 -0.15918 0.09977 -0.18913 60 3PZ -0.06183 0.08866 0.18765 -0.14567 0.12899 61 4XX -0.00356 0.00625 -0.00917 0.00514 -0.00743 62 4YY 0.00212 0.00023 0.00320 0.00133 0.00408 63 4ZZ -0.00116 0.00018 -0.00389 -0.00452 0.00258 64 4XY -0.00053 0.00129 0.00309 0.00763 0.00437 65 4XZ 0.00060 -0.00530 -0.00730 -0.01156 -0.00595 66 4YZ 0.00061 -0.00403 0.00841 -0.00087 -0.00574 67 8 H 1S -0.02084 0.03970 -0.00418 0.06019 0.00650 68 2S -0.02318 0.14457 -0.35213 0.72378 -0.20946 69 9 H 1S -0.00868 -0.00631 -0.04744 -0.03949 -0.02631 70 2S -0.02877 0.09207 -0.58377 -0.25323 -0.25431 71 10 C 1S -0.01622 -0.02891 -0.05258 0.01318 -0.01948 72 2S 0.03182 0.04434 0.08360 -0.01064 0.02916 73 2PX 0.01728 0.02431 0.00330 0.16657 -0.01648 74 2PY 0.00075 0.04566 0.05052 -0.02974 0.02414 75 2PZ -0.07439 -0.08293 0.07095 -0.08499 0.04817 76 3S 0.08082 0.30965 0.65833 -0.27958 0.34553 77 3PX 0.00153 0.01181 0.05242 0.38982 -0.02850 78 3PY 0.00769 0.07547 0.15906 -0.09964 0.18900 79 3PZ -0.06180 -0.08852 0.18785 -0.14586 0.12931 80 4XX -0.00356 -0.00625 -0.00917 0.00514 -0.00743 81 4YY 0.00212 -0.00023 0.00320 0.00132 0.00407 82 4ZZ -0.00116 -0.00019 -0.00390 -0.00451 0.00258 83 4XY 0.00052 0.00129 -0.00309 -0.00762 -0.00437 84 4XZ 0.00059 0.00530 -0.00730 -0.01156 -0.00596 85 4YZ -0.00061 -0.00403 -0.00841 0.00087 0.00574 86 11 H 1S -0.02078 -0.03971 -0.00418 0.06019 0.00651 87 2S -0.02313 -0.14465 -0.35229 0.72415 -0.20959 88 12 H 1S -0.00873 0.00631 -0.04745 -0.03948 -0.02632 89 2S -0.02885 -0.09211 -0.58385 -0.25323 -0.25457 90 13 C 1S -0.00452 -0.00098 -0.01055 0.02079 0.04331 91 2S 0.00675 0.00516 0.03272 -0.05996 -0.06829 92 2PX -0.13942 0.17271 0.06812 0.03554 -0.08545 93 2PY -0.00944 -0.00368 -0.02729 0.01844 0.09804 94 2PZ -0.21370 0.35876 -0.00768 -0.02631 0.07671 95 3S 0.06258 -0.01567 0.12577 -0.13422 -0.71127 96 3PX -0.11333 0.25742 0.12917 0.01172 -0.22486 97 3PY -0.01862 -0.00234 -0.01951 0.07898 0.26878 98 3PZ -0.15621 0.49175 -0.03716 -0.02052 0.13429 99 4XX -0.00313 0.00061 0.00324 0.00299 0.00841 100 4YY 0.00063 0.00052 0.00155 -0.00595 -0.00177 101 4ZZ 0.00260 -0.00112 -0.00083 0.00449 -0.00144 102 4XY -0.00483 -0.01001 0.00850 0.00055 -0.01371 103 4XZ -0.00181 0.00063 0.00129 0.00081 -0.00115 104 4YZ -0.01075 -0.02081 -0.00373 -0.00050 0.00746 105 14 H 1S -0.01104 0.00010 -0.01477 0.00762 0.06167 106 2S -0.01583 -0.00841 -0.29461 0.10799 0.90353 107 15 C 1S 0.01342 -0.00006 -0.03286 0.00615 0.03232 108 2S -0.01971 0.00310 0.05787 -0.00931 -0.04809 109 2PX 0.09190 -0.00059 0.02354 0.03094 -0.00050 110 2PY 0.02398 0.00069 0.09018 0.00759 -0.11033 111 2PZ 0.07802 0.01693 -0.00403 -0.01236 0.01662 112 3S -0.12270 -0.04235 0.40965 -0.08241 -0.48269 113 3PX 0.03105 -0.04857 0.03930 0.03706 0.08493 114 3PY 0.06205 0.02366 0.23528 0.06479 -0.34630 115 3PZ 0.06383 -0.07920 -0.00709 0.03860 -0.00976 116 4XX -0.00602 -0.01920 -0.00135 -0.00753 -0.00975 117 4YY 0.00078 0.00050 -0.01207 0.00056 0.01432 118 4ZZ 0.00790 0.01841 0.00862 0.00773 0.00068 119 4XY -0.00190 0.00116 -0.00235 -0.00465 -0.00413 120 4XZ -0.00911 -0.01447 0.00390 0.01136 0.00296 121 4YZ -0.00107 0.00092 0.00298 0.00045 0.00594 122 16 H 1S 0.00604 0.00240 -0.04166 0.00564 0.05277 123 2S 0.00303 -0.00266 -0.56764 -0.00807 0.68412 124 17 C 1S -0.00452 0.00099 -0.01055 0.02078 0.04330 125 2S 0.00674 -0.00517 0.03271 -0.05994 -0.06824 126 2PX -0.13947 -0.17274 0.06814 0.03547 -0.08540 127 2PY 0.00957 -0.00351 0.02730 -0.01841 -0.09807 128 2PZ -0.21367 -0.35876 -0.00764 -0.02643 0.07666 129 3S 0.06267 0.01551 0.12577 -0.13404 -0.71108 130 3PX -0.11342 -0.25746 0.12917 0.01161 -0.22458 131 3PY 0.01865 -0.00211 0.01947 -0.07894 -0.26893 132 3PZ -0.15616 -0.49174 -0.03710 -0.02072 0.13413 133 4XX -0.00313 -0.00061 0.00324 0.00299 0.00840 134 4YY 0.00061 -0.00050 0.00154 -0.00595 -0.00176 135 4ZZ 0.00261 0.00109 -0.00083 0.00450 -0.00145 136 4XY 0.00482 -0.01001 -0.00850 -0.00056 0.01371 137 4XZ -0.00181 -0.00063 0.00128 0.00081 -0.00114 138 4YZ 0.01075 -0.02081 0.00373 0.00048 -0.00746 139 18 H 1S -0.01105 -0.00006 -0.01476 0.00762 0.06167 140 2S -0.01583 0.00852 -0.29454 0.10793 0.90327 141 19 O 1S -0.00191 0.01822 -0.01412 -0.01873 -0.01745 142 2S -0.00329 -0.02708 0.03201 0.02253 0.04180 143 2PX 0.16955 -0.04914 0.03052 0.10149 0.09427 144 2PY -0.02481 -0.01388 0.02450 0.04814 0.03505 145 2PZ 0.24180 -0.01901 0.00726 -0.01651 -0.04135 146 3S 0.04902 -0.19243 0.14484 0.23345 0.15768 147 3PX 0.13561 -0.05993 0.05112 0.13234 0.13343 148 3PY -0.01022 -0.03121 0.08582 0.07984 0.06304 149 3PZ 0.17974 -0.01598 0.00285 0.01407 -0.06595 150 4XX 0.00222 0.00928 0.00220 -0.00951 -0.00282 151 4YY -0.00443 0.00383 0.00206 -0.00351 0.00408 152 4ZZ -0.00431 0.00493 -0.00334 -0.00906 -0.00302 153 4XY 0.00566 -0.00278 -0.00100 -0.00164 -0.00119 154 4XZ 0.00231 -0.00094 -0.00920 0.00286 -0.00537 155 4YZ 0.00675 -0.00028 0.00011 -0.00437 0.00210 156 20 C 1S 0.00196 -0.00001 -0.03315 0.05207 -0.04331 157 2S -0.00689 0.00002 0.07234 -0.07017 0.09124 158 2PX -0.09052 0.00000 -0.06147 0.02197 -0.04697 159 2PY 0.00001 -0.06689 -0.00001 0.00011 0.00011 160 2PZ -0.07800 0.00002 0.10617 -0.18345 0.08938 161 3S -0.00027 0.00008 0.40382 -0.78387 0.57878 162 3PX -0.00992 -0.00001 -0.19649 0.02656 -0.16456 163 3PY 0.00002 -0.11391 0.00000 0.00022 0.00024 164 3PZ 0.04042 0.00005 0.26594 -0.39529 0.22905 165 4XX 0.02021 0.00000 -0.00943 0.00673 -0.00063 166 4YY 0.00289 0.00000 -0.00065 -0.00351 -0.00639 167 4ZZ -0.02417 0.00000 -0.00114 0.00701 -0.00019 168 4XY 0.00000 0.00495 0.00000 -0.00001 -0.00001 169 4XZ 0.00360 0.00000 -0.00759 0.00266 -0.00687 170 4YZ 0.00000 0.00016 0.00000 0.00001 0.00000 171 21 H 1S 0.10824 -0.00001 -0.03040 0.04434 -0.00938 172 2S 0.14872 -0.00004 -0.33850 0.27507 -0.36792 173 22 H 1S -0.11334 -0.00001 -0.01420 0.04073 -0.01435 174 2S -0.19078 -0.00009 -0.42032 0.82905 -0.49964 175 23 O 1S -0.00190 -0.01821 -0.01412 -0.01869 -0.01741 176 2S -0.00330 0.02708 0.03202 0.02246 0.04175 177 2PX 0.16951 0.04914 0.03050 0.10150 0.09428 178 2PY 0.02490 -0.01386 -0.02449 -0.04804 -0.03498 179 2PZ 0.24182 0.01905 0.00725 -0.01653 -0.04138 180 3S 0.04890 0.19238 0.14480 0.23306 0.15722 181 3PX 0.13556 0.05992 0.05111 0.13239 0.13348 182 3PY 0.01030 -0.03119 -0.08581 -0.07968 -0.06290 183 3PZ 0.17977 0.01603 0.00282 0.01405 -0.06600 184 4XX 0.00223 -0.00928 0.00221 -0.00950 -0.00279 185 4YY -0.00443 -0.00383 0.00206 -0.00351 0.00409 186 4ZZ -0.00430 -0.00492 -0.00334 -0.00905 -0.00301 187 4XY -0.00565 -0.00278 0.00100 0.00164 0.00119 188 4XZ 0.00231 0.00094 -0.00920 0.00285 -0.00538 189 4YZ -0.00675 -0.00028 -0.00011 0.00436 -0.00210 46 47 48 49 50 V V V V V Eigenvalues -- 0.12296 0.13058 0.13837 0.14128 0.15497 1 1 C 1S 0.00130 0.03940 0.02732 0.03306 -0.06513 2 2S 0.01798 -0.03880 -0.02441 -0.03289 0.06888 3 2PX -0.00836 0.03632 0.08610 0.00005 -0.03365 4 2PY 0.05392 -0.02713 -0.01800 0.23606 -0.02237 5 2PZ -0.02700 -0.04675 0.00690 0.01091 0.01321 6 3S -0.22771 -0.66820 -0.48380 -0.76573 1.07309 7 3PX 0.13149 0.16752 0.22318 0.00342 -0.03461 8 3PY 0.05209 -0.13816 -0.09729 0.73480 -0.06702 9 3PZ -0.03638 -0.01790 -0.08882 0.01377 0.03668 10 4XX -0.00784 -0.00355 -0.00197 0.00241 -0.00865 11 4YY 0.00612 0.00045 0.00120 0.00469 0.00080 12 4ZZ 0.00196 0.01075 0.00639 -0.00084 -0.00553 13 4XY -0.00741 -0.00786 -0.00900 -0.00208 0.00220 14 4XZ 0.00429 -0.00292 0.00582 -0.00190 -0.00296 15 4YZ -0.00176 -0.00041 -0.00293 0.00099 -0.00364 16 2 C 1S -0.00601 -0.00170 0.03446 -0.00714 0.01695 17 2S 0.03549 -0.03090 -0.06329 -0.00773 -0.03010 18 2PX -0.18536 0.13481 0.19437 0.02881 -0.02373 19 2PY 0.15334 0.01766 -0.06640 0.06404 0.00177 20 2PZ 0.06722 -0.13457 0.13074 -0.07871 -0.09648 21 3S -0.13191 0.31483 -0.47729 0.31544 -0.17774 22 3PX -0.31711 0.41190 0.42811 0.07027 -0.17017 23 3PY 0.31411 0.08438 -0.18356 -0.06127 -0.06786 24 3PZ -0.02852 -0.23009 0.36782 -0.24373 -0.21415 25 4XX -0.00643 0.00592 0.00783 -0.00572 0.00482 26 4YY 0.01314 -0.00693 -0.00305 0.00492 -0.00636 27 4ZZ -0.00620 -0.00330 -0.00088 -0.00244 0.00535 28 4XY -0.00767 -0.00964 -0.01326 0.00377 0.00219 29 4XZ 0.00339 -0.01119 -0.01574 -0.00269 0.00396 30 4YZ 0.00299 0.00316 -0.00806 -0.00018 0.00682 31 3 H 1S -0.03645 -0.03564 0.01903 -0.00095 0.00064 32 2S -0.21057 -0.45952 0.78267 -0.36779 -0.16721 33 4 C 1S 0.00608 -0.00173 0.03448 0.00713 0.01698 34 2S -0.03567 -0.03079 -0.06329 0.00774 -0.03010 35 2PX 0.18576 0.13444 0.19425 -0.02875 -0.02386 36 2PY 0.15346 -0.01792 0.06613 0.06400 -0.00183 37 2PZ -0.06733 -0.13446 0.13074 0.07890 -0.09635 38 3S 0.13143 0.31454 -0.47764 -0.31549 -0.17839 39 3PX 0.31804 0.41114 0.42802 -0.07006 -0.17055 40 3PY 0.31440 -0.08508 0.18291 -0.06137 0.06756 41 3PZ 0.02855 -0.23035 0.36764 0.24401 -0.21376 42 4XX 0.00646 0.00590 0.00781 0.00572 0.00482 43 4YY -0.01317 -0.00690 -0.00303 -0.00492 -0.00634 44 4ZZ 0.00621 -0.00331 -0.00088 0.00244 0.00534 45 4XY -0.00765 0.00966 0.01328 0.00377 -0.00219 46 4XZ -0.00342 -0.01118 -0.01574 0.00268 0.00397 47 4YZ 0.00299 -0.00317 0.00806 -0.00017 -0.00683 48 5 H 1S 0.03641 -0.03571 0.01900 0.00098 0.00061 49 2S 0.21084 -0.46003 0.78242 0.36826 -0.16689 50 6 H 1S 0.03013 0.00599 0.00831 0.03267 -0.00093 51 2S 0.22276 0.10692 0.07914 1.17500 -0.47844 52 7 C 1S -0.00991 0.00249 -0.04072 0.03374 0.00696 53 2S 0.00423 -0.00283 0.03451 -0.01094 -0.00163 54 2PX -0.03833 -0.17955 0.05741 0.00325 -0.05285 55 2PY 0.01033 0.02015 -0.06463 0.08165 -0.01173 56 2PZ 0.01278 -0.14071 0.05489 -0.06905 0.07298 57 3S 0.18464 -0.13014 0.75272 -0.75809 -0.11642 58 3PX -0.18782 -0.47427 0.12983 0.00930 -0.22016 59 3PY -0.00782 0.04732 -0.22217 -0.08078 0.06530 60 3PZ 0.00193 -0.40816 0.04357 -0.18283 0.26716 61 4XX -0.00122 0.00700 -0.00224 0.00422 -0.00385 62 4YY -0.00315 0.00290 -0.00127 -0.00261 -0.00286 63 4ZZ 0.00157 -0.00847 -0.00615 0.00835 0.00811 64 4XY 0.00111 -0.00951 -0.00305 -0.00022 -0.00497 65 4XZ -0.00259 0.00322 -0.00361 0.00134 0.00570 66 4YZ -0.00185 -0.00660 0.00013 -0.00046 0.00728 67 8 H 1S 0.00427 -0.01661 0.00286 0.00774 -0.04443 68 2S -0.18877 -0.28726 -0.21967 0.37617 -0.39077 69 9 H 1S -0.00959 0.04833 -0.02428 0.01331 0.02087 70 2S 0.05956 0.89539 -0.59814 0.40668 0.11709 71 10 C 1S 0.00986 0.00245 -0.04070 -0.03373 0.00695 72 2S -0.00420 -0.00281 0.03449 0.01093 -0.00164 73 2PX 0.03785 -0.17969 0.05738 -0.00313 -0.05287 74 2PY 0.01040 -0.02012 0.06457 0.08160 0.01171 75 2PZ -0.01296 -0.14066 0.05494 0.06907 0.07303 76 3S -0.18403 -0.12943 0.75244 0.75798 -0.11602 77 3PX 0.18652 -0.47487 0.12960 -0.00889 -0.22028 78 3PY -0.00767 -0.04721 0.22221 -0.08096 -0.06560 79 3PZ -0.00267 -0.40808 0.04367 0.18272 0.26723 80 4XX 0.00123 0.00699 -0.00224 -0.00422 -0.00385 81 4YY 0.00315 0.00289 -0.00127 0.00261 -0.00285 82 4ZZ -0.00159 -0.00846 -0.00614 -0.00836 0.00810 83 4XY 0.00114 0.00951 0.00305 -0.00022 0.00497 84 4XZ 0.00261 0.00322 -0.00361 -0.00135 0.00571 85 4YZ -0.00184 0.00661 -0.00013 -0.00045 -0.00729 86 11 H 1S -0.00437 -0.01662 0.00286 -0.00769 -0.04443 87 2S 0.18723 -0.28794 -0.21969 -0.37561 -0.39107 88 12 H 1S 0.00973 0.04833 -0.02428 -0.01334 0.02087 89 2S -0.05782 0.89557 -0.59786 -0.40703 0.11699 90 13 C 1S 0.02907 -0.00999 -0.00221 0.02138 0.02800 91 2S -0.06072 -0.02223 -0.02707 -0.03422 -0.01382 92 2PX 0.05493 0.05360 0.10922 -0.08804 -0.05532 93 2PY 0.04731 -0.02157 -0.01069 0.05584 0.07449 94 2PZ 0.08314 -0.01257 0.02350 0.00369 0.03853 95 3S -0.31688 0.30685 0.16399 -0.54417 -0.64978 96 3PX -0.03887 0.07472 0.12866 -0.31948 -0.07870 97 3PY 0.10956 -0.11090 -0.05520 -0.07359 0.30373 98 3PZ 0.18496 0.02125 -0.05089 0.08510 0.05322 99 4XX 0.00441 0.00003 -0.00150 0.00054 0.00900 100 4YY -0.00094 -0.00304 -0.00356 -0.00713 0.00161 101 4ZZ -0.00163 -0.00510 -0.00071 0.00249 -0.00334 102 4XY -0.00357 0.00419 0.00805 0.00157 -0.00155 103 4XZ 0.00243 0.01152 0.00554 -0.00054 -0.00411 104 4YZ -0.00380 -0.00331 -0.00078 0.00095 0.00055 105 14 H 1S 0.01643 -0.03816 -0.03374 -0.00020 0.03420 106 2S 0.34486 -0.31267 -0.31341 0.52872 0.62400 107 15 C 1S -0.00126 0.03939 0.02732 -0.03304 -0.06515 108 2S -0.01799 -0.03872 -0.02438 0.03287 0.06891 109 2PX 0.00844 0.03625 0.08608 -0.00002 -0.03365 110 2PY 0.05403 0.02709 0.01790 0.23607 0.02249 111 2PZ 0.02688 -0.04683 0.00689 -0.01075 0.01319 112 3S 0.22688 -0.66844 -0.48409 0.76548 1.07352 113 3PX -0.13111 0.16778 0.22336 -0.00347 -0.03457 114 3PY 0.05260 0.13827 0.09710 0.73485 0.06754 115 3PZ 0.03605 -0.01796 -0.08877 -0.01330 0.03675 116 4XX 0.00784 -0.00358 -0.00198 -0.00241 -0.00866 117 4YY -0.00613 0.00047 0.00121 -0.00469 0.00080 118 4ZZ -0.00194 0.01075 0.00640 0.00084 -0.00553 119 4XY -0.00737 0.00788 0.00900 -0.00208 -0.00220 120 4XZ -0.00430 -0.00291 0.00582 0.00191 -0.00296 121 4YZ -0.00176 0.00040 0.00294 0.00098 0.00365 122 16 H 1S -0.03014 0.00606 0.00835 -0.03267 -0.00092 123 2S -0.22315 0.10714 0.07971 -1.17500 -0.47919 124 17 C 1S -0.02912 -0.00993 -0.00216 -0.02140 0.02800 125 2S 0.06072 -0.02235 -0.02714 0.03424 -0.01384 126 2PX -0.05466 0.05371 0.10920 0.08815 -0.05522 127 2PY 0.04743 0.02150 0.01063 0.05593 -0.07452 128 2PZ -0.08313 -0.01240 0.02355 -0.00374 0.03853 129 3S 0.31784 0.30620 0.16330 0.54475 -0.64962 130 3PX 0.03932 0.07469 0.12847 0.31973 -0.07844 131 3PY 0.11003 0.11066 0.05515 -0.07323 -0.30387 132 3PZ -0.18494 0.02165 -0.05071 -0.08534 0.05316 133 4XX -0.00441 0.00004 -0.00150 -0.00055 0.00901 134 4YY 0.00094 -0.00305 -0.00356 0.00713 0.00162 135 4ZZ 0.00161 -0.00510 -0.00071 -0.00248 -0.00334 136 4XY -0.00360 -0.00419 -0.00805 0.00156 0.00155 137 4XZ -0.00240 0.01153 0.00553 0.00054 -0.00411 138 4YZ -0.00379 0.00332 0.00078 0.00096 -0.00055 139 18 H 1S -0.01656 -0.03813 -0.03372 0.00015 0.03421 140 2S -0.34623 -0.31202 -0.31278 -0.52956 0.62387 141 19 O 1S -0.07440 -0.02141 -0.02633 0.02024 -0.00855 142 2S 0.11023 0.03761 0.03972 -0.03438 0.00999 143 2PX -0.03465 0.10060 0.08687 0.01856 0.00174 144 2PY 0.09524 0.00667 0.01992 -0.01270 0.00483 145 2PZ 0.09037 -0.09534 -0.10715 -0.04826 0.02209 146 3S 0.84311 0.22336 0.29340 -0.23772 0.09073 147 3PX -0.07575 0.16059 0.12178 0.02473 -0.05829 148 3PY 0.21379 0.03636 0.02650 -0.06662 0.01516 149 3PZ 0.13952 -0.14271 -0.19480 -0.07884 0.01588 150 4XX -0.03481 -0.00534 -0.01010 0.00276 -0.00874 151 4YY -0.01255 -0.00224 -0.00523 0.00310 -0.00493 152 4ZZ -0.02685 -0.00644 -0.01270 0.00720 -0.00027 153 4XY 0.00391 0.00164 0.00653 0.00258 0.00411 154 4XZ 0.01078 0.00078 0.00567 0.00062 0.00521 155 4YZ 0.00186 0.00184 0.00458 -0.00374 0.00116 156 20 C 1S 0.00002 -0.01328 0.02565 0.00000 0.07155 157 2S -0.00007 0.01587 -0.03799 0.00000 -0.11116 158 2PX 0.00012 0.06043 0.13787 -0.00005 0.27122 159 2PY 0.40472 -0.00046 -0.00022 -0.08547 -0.00011 160 2PZ 0.00014 0.04249 0.06338 -0.00004 0.09090 161 3S -0.00024 0.17240 -0.39436 0.00006 -1.13286 162 3PX 0.00050 0.27818 0.38256 -0.00011 0.68587 163 3PY 0.95150 -0.00112 -0.00053 -0.29052 -0.00031 164 3PZ 0.00027 0.14652 0.10632 -0.00014 0.21957 165 4XX 0.00002 0.00859 0.01281 0.00000 0.00682 166 4YY -0.00002 -0.01346 -0.01011 0.00000 0.00267 167 4ZZ 0.00001 0.00119 0.00603 0.00000 0.00506 168 4XY -0.02420 0.00003 0.00002 0.00274 0.00001 169 4XZ 0.00000 0.00302 -0.00147 0.00000 0.00231 170 4YZ 0.01710 -0.00002 -0.00001 -0.00482 0.00000 171 21 H 1S 0.00009 0.04447 0.05221 -0.00002 0.05708 172 2S 0.00097 0.30751 0.74237 -0.00026 1.51370 173 22 H 1S 0.00004 0.00232 0.02817 0.00000 0.02131 174 2S -0.00032 -0.30259 -0.00371 0.00020 0.10090 175 23 O 1S 0.07432 -0.02158 -0.02640 -0.02023 -0.00860 176 2S -0.11008 0.03787 0.03984 0.03438 0.01005 177 2PX 0.03484 0.10052 0.08683 -0.01857 0.00173 178 2PY 0.09520 -0.00686 -0.02000 -0.01273 -0.00487 179 2PZ -0.09072 -0.09506 -0.10702 0.04826 0.02218 180 3S -0.84240 0.22536 0.29429 0.23765 0.09137 181 3PX 0.07602 0.16041 0.12169 -0.02473 -0.05832 182 3PY 0.21372 -0.03682 -0.02668 -0.06664 -0.01532 183 3PZ -0.14008 -0.14231 -0.19458 0.07883 0.01604 184 4XX 0.03479 -0.00542 -0.01014 -0.00276 -0.00876 185 4YY 0.01254 -0.00227 -0.00524 -0.00310 -0.00494 186 4ZZ 0.02682 -0.00650 -0.01273 -0.00719 -0.00028 187 4XY 0.00390 -0.00165 -0.00654 0.00258 -0.00412 188 4XZ -0.01076 0.00080 0.00569 -0.00062 0.00521 189 4YZ 0.00185 -0.00184 -0.00458 -0.00373 -0.00116 51 52 53 54 55 V V V V V Eigenvalues -- 0.17105 0.17111 0.17182 0.19825 0.20077 1 1 C 1S -0.00727 -0.06614 -0.00560 -0.01771 -0.05526 2 2S 0.03014 0.07559 0.04561 0.00517 0.10650 3 2PX 0.11069 0.04043 0.03115 0.11248 -0.00103 4 2PY -0.00233 -0.01778 0.01328 0.01856 -0.11428 5 2PZ -0.02158 0.08655 -0.05138 0.22836 0.00158 6 3S -0.02298 1.10077 -0.15490 0.36354 0.62479 7 3PX 0.24015 0.16151 0.10897 0.30825 0.07997 8 3PY -0.17033 -0.17043 -0.18247 0.19162 -0.72465 9 3PZ 0.07785 0.28768 -0.38399 0.84392 -0.00931 10 4XX -0.00991 -0.00895 -0.00012 0.00366 -0.00214 11 4YY 0.00241 0.00318 0.00403 -0.00049 0.00050 12 4ZZ 0.00729 -0.00471 -0.00289 -0.00874 -0.00619 13 4XY -0.00831 -0.00705 0.00099 -0.00358 -0.00432 14 4XZ 0.00915 0.00125 0.00226 0.00514 -0.00321 15 4YZ -0.00210 -0.00447 0.01552 -0.00920 0.00122 16 2 C 1S 0.07303 0.04431 -0.04820 -0.02653 -0.03854 17 2S -0.09146 -0.06520 0.05828 0.02998 0.08334 18 2PX -0.02995 0.09594 0.04906 0.08091 0.02616 19 2PY -0.00068 -0.03499 -0.07733 0.04058 0.01478 20 2PZ 0.15499 0.01874 -0.09355 0.01764 -0.07827 21 3S -1.25543 -0.67042 0.75328 0.56980 0.28809 22 3PX -0.12292 0.27492 0.16662 0.25407 0.06485 23 3PY 0.14887 -0.30170 -0.25087 0.26723 0.30777 24 3PZ 0.50419 0.04453 -0.46774 0.00453 -0.43715 25 4XX -0.00126 0.00902 -0.00527 -0.01015 -0.00592 26 4YY 0.00973 -0.01332 -0.01347 0.00611 -0.00681 27 4ZZ 0.00587 0.00372 0.00211 0.00408 -0.00218 28 4XY 0.00059 -0.00717 0.00231 -0.02176 -0.00138 29 4XZ -0.00047 -0.00443 0.00060 0.00112 -0.00293 30 4YZ 0.00499 0.00733 -0.00173 -0.00529 -0.00362 31 3 H 1S 0.04295 0.02364 -0.00345 0.01490 -0.03327 32 2S 1.03133 0.53658 -0.57848 -0.20867 -0.72148 33 4 C 1S -0.07519 0.04067 0.04802 -0.02655 0.03856 34 2S 0.09465 -0.06061 -0.05803 0.03000 -0.08338 35 2PX 0.02496 0.09720 -0.04936 0.08097 -0.02611 36 2PY -0.00238 0.03466 -0.07752 -0.04056 0.01478 37 2PZ -0.15574 0.01112 0.09345 0.01751 0.07825 38 3S 1.28792 -0.60780 -0.75063 0.57019 -0.28834 39 3PX 0.10859 0.28039 -0.16731 0.25419 -0.06495 40 3PY 0.13361 0.30806 -0.25230 -0.26715 0.30759 41 3PZ -0.50576 0.02023 0.46753 0.00425 0.43726 42 4XX 0.00080 0.00909 0.00523 -0.01015 0.00593 43 4YY -0.00904 -0.01375 0.01352 0.00611 0.00681 44 4ZZ -0.00605 0.00341 -0.00213 0.00408 0.00217 45 4XY 0.00022 0.00720 0.00229 0.02176 -0.00137 46 4XZ 0.00069 -0.00440 -0.00059 0.00113 0.00293 47 4YZ 0.00535 -0.00708 -0.00170 0.00529 -0.00361 48 5 H 1S -0.04411 0.02143 0.00339 0.01493 0.03328 49 2S -1.05734 0.48507 0.57647 -0.20892 0.72158 50 6 H 1S 0.00335 0.00717 0.00636 0.00195 -0.05780 51 2S -0.13702 -0.52677 -0.09387 0.05658 -1.06948 52 7 C 1S -0.00465 0.03895 -0.10119 0.04271 0.06926 53 2S 0.01520 -0.02781 0.08458 -0.04116 -0.08486 54 2PX 0.05509 -0.07097 0.01453 0.01736 -0.03142 55 2PY -0.03292 0.05259 0.06543 0.05848 0.00829 56 2PZ -0.00914 0.02605 0.08419 0.10501 -0.05026 57 3S 0.04831 -0.74187 1.95935 -0.82771 -0.92305 58 3PX 0.09633 -0.19989 0.07063 -0.07642 -0.15281 59 3PY -0.03162 0.28152 0.47512 0.27132 0.11741 60 3PZ 0.01129 0.23611 0.14965 0.51547 -0.23164 61 4XX -0.00094 -0.00628 -0.00151 -0.00426 0.00119 62 4YY 0.00302 -0.00062 -0.01866 -0.00007 0.01133 63 4ZZ -0.00038 0.01462 0.00288 0.01066 0.00838 64 4XY -0.00342 -0.00485 -0.00031 -0.00667 0.00067 65 4XZ -0.00663 -0.00382 -0.00069 -0.00532 0.00168 66 4YZ -0.00081 0.00989 -0.00284 0.01513 0.00378 67 8 H 1S 0.01872 -0.02051 0.00314 -0.03336 0.01479 68 2S 0.13380 0.00700 -0.54026 0.06379 0.40436 69 9 H 1S -0.02752 -0.00708 -0.00531 -0.03661 0.02878 70 2S -0.23064 0.40983 -0.70439 0.01543 0.71902 71 10 C 1S 0.00263 0.03952 0.10104 0.04270 -0.06923 72 2S -0.01374 -0.02886 -0.08446 -0.04117 0.08484 73 2PX -0.05136 -0.07372 -0.01433 0.01737 0.03144 74 2PY -0.03018 -0.05403 0.06565 -0.05859 0.00824 75 2PZ 0.00780 0.02613 -0.08423 0.10492 0.05024 76 3S -0.00990 -0.75063 -1.95664 -0.82755 0.92240 77 3PX -0.08587 -0.20463 -0.07010 -0.07638 0.15283 78 3PY -0.01719 -0.28125 0.47622 -0.27196 0.11718 79 3PZ -0.02341 0.23455 -0.15018 0.51508 0.23195 80 4XX 0.00126 -0.00622 0.00153 -0.00426 -0.00119 81 4YY -0.00299 -0.00069 0.01867 -0.00005 -0.01134 82 4ZZ -0.00038 0.01460 -0.00294 0.01065 -0.00837 83 4XY -0.00367 0.00467 -0.00033 0.00668 0.00068 84 4XZ 0.00682 -0.00347 0.00070 -0.00531 -0.00169 85 4YZ -0.00030 -0.00994 -0.00279 -0.01514 0.00379 86 11 H 1S -0.01764 -0.02143 -0.00310 -0.03336 -0.01476 87 2S -0.13400 0.00230 0.54008 0.06393 -0.40403 88 12 H 1S 0.02784 -0.00564 0.00532 -0.03659 -0.02879 89 2S 0.20914 0.42362 0.70292 0.01567 -0.71888 90 13 C 1S 0.06809 0.02722 0.04425 -0.00008 0.04624 91 2S -0.11108 -0.06291 -0.07481 0.01294 -0.10691 92 2PX -0.06188 0.05364 -0.01826 0.00545 -0.07293 93 2PY 0.06861 0.03997 0.03114 -0.01753 0.02441 94 2PZ -0.02673 0.00214 0.08388 -0.03984 0.01303 95 3S -0.79465 -0.39804 -0.54984 -0.00242 -0.30162 96 3PX -0.42742 0.09746 -0.30411 0.03045 -0.50477 97 3PY 0.31139 0.21817 0.24165 -0.02686 0.43150 98 3PZ 0.14162 -0.07132 0.23068 -0.15870 0.20486 99 4XX 0.00450 0.00663 -0.00091 -0.00198 -0.00249 100 4YY 0.00974 -0.00640 0.00844 -0.00009 0.01168 101 4ZZ 0.00166 -0.00186 0.00086 0.00480 -0.00209 102 4XY 0.00494 0.00528 0.00185 -0.00519 0.00638 103 4XZ -0.00156 -0.00048 -0.00292 -0.00680 -0.00071 104 4YZ 0.00006 -0.00641 -0.00358 -0.01228 -0.00239 105 14 H 1S 0.04362 -0.00842 0.02197 0.00711 0.01465 106 2S 1.00042 0.18755 0.72717 -0.11142 0.89566 107 15 C 1S 0.01065 -0.06568 0.00586 -0.01771 0.05520 108 2S -0.03396 0.07384 -0.04591 0.00517 -0.10645 109 2PX -0.11267 0.03456 -0.03126 0.11246 0.00117 110 2PY -0.00323 0.01760 0.01320 -0.01863 -0.11440 111 2PZ 0.01710 0.08771 0.05115 0.22833 -0.00167 112 3S -0.03337 1.10118 0.15054 0.36362 -0.62375 113 3PX -0.24817 0.14849 -0.10944 0.30826 -0.07942 114 3PY -0.17856 0.16067 -0.18320 -0.19202 -0.72527 115 3PZ -0.09267 0.28469 0.38310 0.84368 0.00885 116 4XX 0.01036 -0.00844 0.00016 0.00367 0.00213 117 4YY -0.00257 0.00304 -0.00406 -0.00050 -0.00050 118 4ZZ -0.00704 -0.00507 0.00293 -0.00873 0.00619 119 4XY -0.00866 0.00661 0.00096 0.00358 -0.00431 120 4XZ -0.00921 0.00078 -0.00227 0.00514 0.00321 121 4YZ -0.00233 0.00441 0.01550 0.00920 0.00121 122 16 H 1S -0.00372 0.00696 -0.00639 0.00193 0.05784 123 2S 0.16350 -0.51871 0.09581 0.05652 1.06979 124 17 C 1S -0.06938 0.02356 -0.04435 -0.00007 -0.04622 125 2S 0.11410 -0.05692 0.07504 0.01294 0.10690 126 2PX 0.05898 0.05677 0.01800 0.00545 0.07308 127 2PY 0.07052 -0.03632 0.03133 0.01759 0.02444 128 2PZ 0.02669 0.00320 -0.08389 -0.03983 -0.01315 129 3S 0.81384 -0.35505 0.55134 -0.00271 0.30114 130 3PX 0.42158 0.12012 0.30353 0.03056 0.50526 131 3PY 0.32217 -0.20122 0.24267 0.02724 0.43160 132 3PZ -0.13751 -0.07926 -0.23024 -0.15875 -0.20493 133 4XX -0.00484 0.00640 0.00089 -0.00198 0.00250 134 4YY -0.00940 -0.00692 -0.00840 -0.00010 -0.01168 135 4ZZ -0.00157 -0.00194 -0.00086 0.00481 0.00209 136 4XY 0.00521 -0.00501 0.00187 0.00519 0.00637 137 4XZ 0.00159 -0.00039 0.00293 -0.00679 0.00070 138 4YZ -0.00028 0.00639 -0.00360 0.01228 -0.00240 139 18 H 1S -0.04314 -0.01071 -0.02192 0.00710 -0.01466 140 2S -1.00827 0.13397 -0.72770 -0.11160 -0.89611 141 19 O 1S 0.00861 -0.04876 0.01145 0.04540 0.00177 142 2S 0.00258 0.07523 -0.00153 -0.04769 0.00653 143 2PX 0.02998 0.11193 0.03521 0.05214 0.00477 144 2PY -0.05661 0.10266 -0.00894 -0.17518 0.01173 145 2PZ -0.00843 -0.00730 0.00270 -0.07685 -0.02052 146 3S -0.15181 0.62017 -0.19880 -0.62889 -0.07259 147 3PX 0.05697 0.23725 -0.01861 0.07907 -0.01748 148 3PY -0.08555 0.21552 -0.01044 -0.35333 -0.02503 149 3PZ 0.00815 -0.02096 -0.02761 -0.14039 -0.05232 150 4XX 0.01097 -0.00899 0.00618 0.02140 -0.00169 151 4YY 0.00315 -0.01219 0.00931 0.01834 0.00105 152 4ZZ 0.00958 -0.01625 0.00719 0.01953 0.00762 153 4XY 0.00269 0.00322 -0.00408 -0.00968 -0.00036 154 4XZ -0.00655 -0.00378 -0.00357 0.00542 0.00515 155 4YZ -0.00274 -0.00297 0.00597 0.00814 -0.00170 156 20 C 1S -0.00054 0.02156 -0.00005 -0.10042 0.00000 157 2S 0.00071 -0.02849 0.00006 0.18716 0.00000 158 2PX 0.00701 -0.27414 0.00044 0.19697 0.00003 159 2PY -0.05842 -0.00177 -0.10921 0.00007 0.03530 160 2PZ 0.00079 -0.02980 0.00002 -0.15163 0.00006 161 3S 0.00281 -0.11246 0.00032 1.16664 0.00005 162 3PX 0.01975 -0.77156 0.00130 0.62605 0.00013 163 3PY -0.23341 -0.00641 -0.10568 0.00021 -0.04566 164 3PZ 0.00262 -0.09830 0.00014 -0.43829 0.00011 165 4XX -0.00003 0.00110 0.00000 0.00642 0.00000 166 4YY -0.00002 0.00090 0.00000 -0.01681 0.00000 167 4ZZ 0.00000 -0.00009 0.00000 0.00543 0.00000 168 4XY 0.00544 0.00015 0.00531 0.00000 -0.00560 169 4XZ 0.00032 -0.01253 0.00002 0.02376 0.00000 170 4YZ -0.00718 -0.00019 -0.00384 0.00000 -0.00017 171 21 H 1S 0.00051 -0.01980 0.00003 0.03832 0.00000 172 2S 0.02222 -0.86594 0.00135 -0.06957 0.00017 173 22 H 1S -0.00026 0.00981 -0.00002 0.02241 -0.00001 174 2S -0.01089 0.42280 -0.00076 -0.25560 -0.00018 175 23 O 1S -0.00612 -0.04920 -0.01128 0.04542 -0.00178 176 2S -0.00643 0.07504 0.00127 -0.04772 -0.00651 177 2PX -0.03564 0.11013 -0.03560 0.05210 -0.00472 178 2PY -0.05131 -0.10546 -0.00857 0.17520 0.01170 179 2PZ 0.00875 -0.00678 -0.00263 -0.07692 0.02049 180 3S 0.12010 0.62799 0.19663 -0.62908 0.07250 181 3PX -0.06897 0.23409 0.01781 0.07900 0.01747 182 3PY -0.07448 -0.21964 -0.00969 0.35340 -0.02505 183 3PZ -0.00713 -0.02110 0.02778 -0.14050 0.05229 184 4XX -0.01051 -0.00957 -0.00614 0.02140 0.00169 185 4YY -0.00253 -0.01237 -0.00927 0.01834 -0.00104 186 4ZZ -0.00874 -0.01675 -0.00713 0.01953 -0.00761 187 4XY 0.00284 -0.00309 -0.00407 0.00969 -0.00036 188 4XZ 0.00674 -0.00342 0.00358 0.00542 -0.00515 189 4YZ -0.00288 0.00284 0.00596 -0.00813 -0.00170 56 57 58 59 60 V V V V V Eigenvalues -- 0.21004 0.21296 0.22477 0.22574 0.24147 1 1 C 1S -0.01415 -0.01313 0.06407 -0.00172 -0.05015 2 2S 0.00807 0.01992 -0.05859 0.00900 0.04676 3 2PX -0.10956 0.25039 -0.01191 -0.03474 -0.03436 4 2PY 0.20223 0.07909 -0.07351 0.00399 0.00854 5 2PZ 0.09936 -0.02499 0.16840 -0.00015 0.02873 6 3S 0.23894 0.23823 -1.15738 0.03216 1.15137 7 3PX -0.44966 1.10512 0.21056 0.16791 -0.16319 8 3PY 0.88776 0.41124 -0.33933 -0.02018 -0.06939 9 3PZ 0.40332 -0.12662 0.50051 0.06187 0.00267 10 4XX -0.00211 -0.00179 0.01617 0.00284 -0.00890 11 4YY 0.00412 0.00135 -0.00596 0.00398 0.02088 12 4ZZ -0.00305 -0.00106 0.00215 -0.00610 -0.01754 13 4XY 0.00203 -0.01207 -0.00127 -0.00670 -0.00630 14 4XZ -0.00217 0.00902 -0.00071 -0.01711 -0.00163 15 4YZ -0.00465 0.00597 -0.00913 0.00114 0.00817 16 2 C 1S 0.01596 -0.05704 -0.05302 0.03233 0.02625 17 2S -0.02632 0.08256 0.06234 -0.02830 -0.02984 18 2PX -0.00575 -0.04114 0.03966 0.10831 0.07790 19 2PY 0.02673 0.10719 0.10186 0.04898 0.22258 20 2PZ -0.09424 0.06676 0.07279 0.04478 0.06068 21 3S -0.25089 0.95185 0.90668 -0.68228 -0.48140 22 3PX -0.15737 -0.07604 0.32287 0.16754 0.34889 23 3PY 0.00040 0.40701 0.26814 0.17358 0.84578 24 3PZ -0.38811 0.34037 0.26159 0.12242 0.21236 25 4XX 0.00521 -0.00421 -0.01737 0.00624 -0.00241 26 4YY -0.01172 0.00048 0.00084 0.00709 0.01761 27 4ZZ 0.00291 -0.00197 0.00537 -0.00972 -0.01163 28 4XY -0.00517 0.00216 0.00000 0.00424 0.00252 29 4XZ 0.00600 0.00339 -0.00509 -0.00802 -0.00660 30 4YZ 0.00713 -0.02827 -0.00917 0.00047 0.00222 31 3 H 1S 0.00761 0.06364 0.03814 -0.01524 -0.03350 32 2S -0.25879 -0.18403 -0.14587 0.31128 -0.00615 33 4 C 1S 0.01589 -0.05710 -0.05384 -0.03082 -0.02624 34 2S -0.02620 0.08262 0.06303 0.02651 0.02982 35 2PX -0.00580 -0.04128 0.03671 -0.10938 -0.07780 36 2PY -0.02669 -0.10710 -0.10053 0.05189 0.22258 37 2PZ -0.09421 0.06655 0.07146 -0.04680 -0.06053 38 3S -0.25002 0.95281 0.92450 0.65642 0.48109 39 3PX -0.15752 -0.07646 0.31816 -0.17660 -0.34861 40 3PY -0.00022 -0.40674 -0.26351 0.18113 0.84607 41 3PZ -0.38814 0.33966 0.25790 -0.12965 -0.21208 42 4XX 0.00520 -0.00422 -0.01753 -0.00575 0.00241 43 4YY -0.01172 0.00044 0.00065 -0.00710 -0.01761 44 4ZZ 0.00291 -0.00194 0.00565 0.00957 0.01163 45 4XY 0.00517 -0.00216 0.00012 0.00424 0.00253 46 4XZ 0.00600 0.00340 -0.00486 0.00817 0.00660 47 4YZ -0.00713 0.02828 0.00918 0.00019 0.00218 48 5 H 1S 0.00761 0.06366 0.03856 0.01413 0.03346 49 2S -0.25923 -0.18490 -0.15418 -0.30714 0.00626 50 6 H 1S 0.04289 0.01290 -0.02180 0.02180 0.10970 51 2S 0.93337 0.29413 0.02358 0.01791 -0.17438 52 7 C 1S 0.02306 0.00895 -0.02379 -0.01935 -0.02610 53 2S -0.01126 -0.01060 0.02799 0.02028 0.02184 54 2PX -0.00874 -0.00413 -0.07627 -0.30269 0.07861 55 2PY 0.03278 0.00217 -0.01784 0.04724 0.29426 56 2PZ 0.07835 -0.02559 0.07560 0.02101 0.04068 57 3S -0.45466 -0.10645 0.41225 0.36000 0.54334 58 3PX 0.03794 -0.15704 -0.31102 -1.21663 0.30097 59 3PY 0.02484 -0.03213 -0.05649 0.22664 1.24204 60 3PZ 0.53581 0.00991 0.08373 0.02026 0.16262 61 4XX -0.01443 -0.00031 -0.00176 0.00113 0.00676 62 4YY 0.00175 -0.00197 0.00361 -0.00586 -0.02290 63 4ZZ 0.01673 0.00473 -0.00689 0.00234 0.01362 64 4XY 0.00345 -0.01032 -0.01230 0.00837 -0.00231 65 4XZ 0.00201 -0.01145 0.00601 0.00432 0.00518 66 4YZ 0.00277 -0.00771 0.01460 -0.00117 -0.00157 67 8 H 1S -0.03860 0.03112 -0.07297 -0.03765 0.02835 68 2S -0.07848 0.06861 -0.70085 -1.25780 0.56896 69 9 H 1S -0.02171 -0.00760 0.01050 0.04277 0.04976 70 2S -0.12177 0.10237 -0.01185 1.04663 0.01065 71 10 C 1S 0.02309 0.00902 -0.02335 0.01992 0.02611 72 2S -0.01127 -0.01067 0.02751 -0.02095 -0.02186 73 2PX -0.00862 -0.00408 -0.06787 0.30454 -0.07866 74 2PY -0.03288 -0.00194 0.01891 0.04693 0.29422 75 2PZ 0.07826 -0.02568 0.07500 -0.02305 -0.04044 76 3S -0.45512 -0.10754 0.40415 -0.36993 -0.54372 77 3PX 0.03848 -0.15679 -0.27733 1.22426 -0.30106 78 3PY -0.02533 0.03303 0.06175 0.22566 1.24186 79 3PZ 0.53563 0.00968 0.08304 -0.02267 -0.16175 80 4XX -0.01443 -0.00031 -0.00179 -0.00108 -0.00676 81 4YY 0.00175 -0.00195 0.00376 0.00577 0.02291 82 4ZZ 0.01673 0.00473 -0.00697 -0.00216 -0.01363 83 4XY -0.00345 0.01033 0.01252 0.00805 -0.00233 84 4XZ 0.00201 -0.01145 0.00590 -0.00446 -0.00517 85 4YZ -0.00278 0.00770 -0.01462 -0.00076 -0.00156 86 11 H 1S -0.03857 0.03114 -0.07189 0.03955 -0.02838 87 2S -0.07766 0.06902 -0.66633 1.27546 -0.56886 88 12 H 1S -0.02170 -0.00766 0.00934 -0.04296 -0.04981 89 2S -0.12180 0.10227 -0.04103 -1.04588 -0.01063 90 13 C 1S -0.02950 0.04073 -0.02662 0.00203 -0.00346 91 2S 0.05909 -0.00708 0.05523 0.01089 0.01621 92 2PX 0.09577 0.09616 -0.12165 -0.05362 0.08613 93 2PY -0.13151 0.08769 0.00946 -0.03495 0.03239 94 2PZ -0.03470 -0.11152 0.05433 -0.00261 -0.06691 95 3S 0.70584 -0.98314 0.35278 -0.25945 0.22014 96 3PX 0.25537 0.48637 -0.41354 -0.06602 0.43159 97 3PY -0.44896 0.33634 -0.14754 -0.13600 0.16415 98 3PZ -0.13907 -0.33155 0.13812 0.07514 -0.26401 99 4XX 0.01023 0.00223 -0.01392 -0.00123 0.00561 100 4YY -0.00370 0.00181 0.01080 0.00449 -0.00413 101 4ZZ -0.00337 0.00661 0.00167 -0.00417 0.00321 102 4XY -0.00924 0.01655 -0.01700 0.00220 -0.00545 103 4XZ -0.00744 -0.01077 0.00888 0.00313 -0.00655 104 4YZ 0.00260 -0.01610 -0.00076 0.00127 0.00367 105 14 H 1S 0.03358 -0.04718 0.01138 -0.01411 0.02936 106 2S -0.86612 -0.04890 0.20984 0.05964 -0.37319 107 15 C 1S -0.01418 -0.01310 0.06413 -0.00005 0.05020 108 2S 0.00812 0.01989 -0.05887 -0.00738 -0.04682 109 2PX -0.10958 0.25047 -0.01092 0.03508 0.03409 110 2PY -0.20232 -0.07895 0.07349 0.00198 0.00871 111 2PZ 0.09919 -0.02500 0.16838 -0.00469 -0.02850 112 3S 0.23921 0.23749 -1.15840 -0.00013 -1.15220 113 3PX -0.44970 1.10537 0.20587 -0.17376 0.16228 114 3PY -0.88800 -0.41082 0.33838 -0.02948 -0.06871 115 3PZ 0.40270 -0.12677 0.49863 -0.07642 -0.00192 116 4XX -0.00211 -0.00179 0.01609 -0.00329 0.00892 117 4YY 0.00412 0.00134 -0.00607 -0.00382 -0.02089 118 4ZZ -0.00304 -0.00105 0.00233 0.00604 0.01755 119 4XY -0.00204 0.01206 0.00109 -0.00674 -0.00630 120 4XZ -0.00217 0.00903 -0.00023 0.01710 0.00163 121 4YZ 0.00465 -0.00596 0.00914 0.00088 0.00817 122 16 H 1S 0.04287 0.01278 -0.02234 -0.02120 -0.10972 123 2S 0.93320 0.29402 0.02349 -0.01866 0.17405 124 17 C 1S -0.02950 0.04074 -0.02667 -0.00129 0.00340 125 2S 0.05907 -0.00715 0.05493 -0.01241 -0.01621 126 2PX 0.09578 0.09615 -0.12005 0.05699 -0.08629 127 2PY 0.13152 -0.08760 -0.01043 -0.03470 0.03241 128 2PZ -0.03459 -0.11150 0.05433 0.00118 0.06705 129 3S 0.70611 -0.98332 0.35950 0.24929 -0.21884 130 3PX 0.25523 0.48610 -0.41124 0.07751 -0.43240 131 3PY 0.44886 -0.33595 0.14417 -0.14013 0.16437 132 3PZ -0.13882 -0.33157 0.13590 -0.07892 0.26451 133 4XX 0.01023 0.00223 -0.01389 0.00162 -0.00562 134 4YY -0.00370 0.00179 0.01068 -0.00478 0.00412 135 4ZZ -0.00338 0.00662 0.00179 0.00411 -0.00321 136 4XY 0.00925 -0.01655 0.01704 0.00172 -0.00542 137 4XZ -0.00744 -0.01077 0.00880 -0.00336 0.00657 138 4YZ -0.00260 0.01610 0.00080 0.00123 0.00367 139 18 H 1S 0.03359 -0.04720 0.01174 0.01377 -0.02931 140 2S -0.86601 -0.04857 0.20748 -0.06522 0.37335 141 19 O 1S -0.02765 -0.00182 -0.00681 0.01559 0.00508 142 2S 0.03505 0.01689 -0.00939 -0.01714 0.00194 143 2PX 0.01040 -0.12714 -0.09901 -0.01286 0.00175 144 2PY 0.12033 0.07034 0.07099 -0.07279 -0.04219 145 2PZ 0.04205 0.06190 0.05506 0.03926 0.00651 146 3S 0.38251 -0.02591 0.16949 -0.22064 -0.15176 147 3PX 0.00565 -0.32031 -0.15852 -0.04713 0.03801 148 3PY 0.21639 0.20298 0.19160 -0.08878 -0.12454 149 3PZ 0.07554 0.12565 0.11872 0.05064 0.01747 150 4XX -0.01323 0.00345 0.00090 0.01211 0.00115 151 4YY -0.00766 0.00545 -0.00436 0.00217 -0.00261 152 4ZZ -0.01000 0.00341 -0.01631 0.00761 0.01025 153 4XY 0.00041 0.00621 -0.00161 0.00123 0.01193 154 4XZ -0.00284 -0.01079 -0.00254 -0.00450 0.00481 155 4YZ -0.00264 0.00648 0.00023 0.00246 -0.00790 156 20 C 1S 0.05441 0.04627 0.07746 -0.00111 0.00001 157 2S -0.07357 -0.04887 -0.10456 0.00151 -0.00003 158 2PX 0.01080 -0.03678 -0.07909 0.00113 0.00003 159 2PY -0.00004 0.00008 -0.00113 -0.08170 0.08470 160 2PZ 0.10496 0.10899 -0.18539 0.00233 0.00006 161 3S -0.77930 -0.67667 -1.26814 0.01795 -0.00010 162 3PX -0.12525 -0.18671 -0.41021 0.00584 0.00010 163 3PY -0.00007 0.00003 -0.00140 -0.10301 -0.21325 164 3PZ 0.29890 0.49055 -0.35773 0.00417 0.00008 165 4XX -0.00617 0.00029 -0.00861 0.00012 -0.00001 166 4YY 0.01036 0.01592 0.01035 -0.00015 0.00000 167 4ZZ 0.00203 -0.01325 0.00701 -0.00009 0.00001 168 4XY 0.00000 -0.00001 0.00015 0.01101 -0.00541 169 4XZ -0.01459 -0.00627 -0.00478 0.00008 0.00000 170 4YZ 0.00000 0.00000 -0.00007 -0.00518 -0.00435 171 21 H 1S -0.01489 -0.02046 -0.04492 0.00064 -0.00002 172 2S 0.41884 0.26653 -0.05932 0.00047 0.00020 173 22 H 1S 0.00194 -0.05623 0.05960 -0.00074 0.00002 174 2S 0.05948 -0.22211 1.29700 -0.01726 -0.00002 175 23 O 1S -0.02767 -0.00182 -0.00722 -0.01536 -0.00510 176 2S 0.03506 0.01689 -0.00892 0.01738 -0.00197 177 2PX 0.01047 -0.12706 -0.09863 0.01580 -0.00175 178 2PY -0.12039 -0.07045 -0.07298 -0.07050 -0.04227 179 2PZ 0.04201 0.06177 0.05389 -0.04071 -0.00664 180 3S 0.38274 -0.02583 0.17532 0.21526 0.15218 181 3PX 0.00579 -0.32019 -0.15715 0.05189 -0.03788 182 3PY -0.21647 -0.20314 -0.19394 -0.08289 -0.12466 183 3PZ 0.07553 0.12536 0.11717 -0.05386 -0.01769 184 4XX -0.01325 0.00346 0.00058 -0.01211 -0.00117 185 4YY -0.00767 0.00545 -0.00441 -0.00203 0.00260 186 4ZZ -0.01000 0.00339 -0.01651 -0.00714 -0.01028 187 4XY -0.00041 -0.00619 0.00164 0.00119 0.01193 188 4XZ -0.00283 -0.01080 -0.00241 0.00459 -0.00480 189 4YZ 0.00265 -0.00649 -0.00016 0.00246 -0.00788 61 62 63 64 65 V V V V V Eigenvalues -- 0.24400 0.25303 0.27977 0.31423 0.34449 1 1 C 1S -0.02846 -0.01690 -0.05130 0.02967 -0.03928 2 2S 0.02646 0.02021 0.05173 -0.04323 0.02006 3 2PX 0.07466 0.00250 -0.07138 0.06339 0.19980 4 2PY 0.12253 0.01529 0.09083 -0.04497 0.05292 5 2PZ -0.14392 0.04883 0.03892 0.14069 0.19700 6 3S 0.51369 0.38303 1.06842 -0.47926 1.08325 7 3PX 0.20171 0.06759 -0.76867 0.40139 1.11473 8 3PY 0.52686 0.07654 0.41801 0.02291 0.47424 9 3PZ -0.54208 0.36785 0.31124 0.41579 0.79310 10 4XX -0.00963 0.00295 0.00135 0.02650 -0.00666 11 4YY 0.00090 0.00510 0.00605 -0.01008 0.00719 12 4ZZ 0.00239 -0.00889 -0.01206 -0.01182 -0.00320 13 4XY -0.00413 -0.01135 0.02398 -0.01139 -0.00313 14 4XZ -0.00495 -0.00246 -0.00781 0.00155 0.01950 15 4YZ 0.00462 -0.02354 -0.00495 0.00472 -0.00460 16 2 C 1S 0.01962 0.05654 -0.03721 0.08080 -0.01314 17 2S -0.04288 -0.08143 0.03366 -0.12621 -0.00021 18 2PX -0.03201 0.00475 0.18592 0.12353 -0.19298 19 2PY -0.04369 0.23716 -0.10280 -0.13334 -0.18324 20 2PZ -0.07555 -0.15655 0.11727 -0.21358 -0.08631 21 3S -0.27092 -0.85102 0.79178 -1.16948 0.26868 22 3PX -0.31629 0.07334 0.86634 0.22829 -0.66558 23 3PY -0.01257 0.99961 -0.49443 -0.25945 -0.87973 24 3PZ -0.12743 -0.50768 0.58159 -0.57435 -0.24076 25 4XX 0.00576 -0.00533 0.00541 0.02497 0.00226 26 4YY -0.00008 0.01923 -0.00932 -0.00419 -0.01011 27 4ZZ -0.00301 -0.00870 -0.00345 -0.01087 0.00776 28 4XY -0.00192 0.00257 0.00611 -0.00139 0.00509 29 4XZ 0.00504 -0.00486 -0.00835 -0.00963 0.00731 30 4YZ 0.00437 -0.00491 0.00134 -0.00014 0.00083 31 3 H 1S -0.01703 -0.03656 -0.02884 -0.01541 0.00426 32 2S -0.07686 -0.68622 0.46490 0.05539 -0.07692 33 4 C 1S 0.01940 -0.05662 0.03726 -0.08081 0.01314 34 2S -0.04254 0.08162 -0.03375 0.12621 0.00021 35 2PX -0.03197 -0.00463 -0.18590 -0.12344 0.19296 36 2PY 0.04474 0.23694 -0.10267 -0.13341 -0.18325 37 2PZ -0.07490 0.15699 -0.11735 0.21362 0.08614 38 3S -0.26786 0.85194 -0.79285 1.16954 -0.26853 39 3PX -0.31652 -0.07217 -0.86633 -0.22782 0.66563 40 3PY 0.01699 0.99938 -0.49389 -0.25970 -0.87981 41 3PZ -0.12542 0.50882 -0.58201 0.57458 0.24025 42 4XX 0.00579 0.00531 -0.00539 -0.02496 -0.00227 43 4YY -0.00016 -0.01922 0.00931 0.00420 0.01011 44 4ZZ -0.00298 0.00871 0.00344 0.01085 -0.00774 45 4XY 0.00192 0.00257 0.00611 -0.00138 0.00509 46 4XZ 0.00505 0.00485 0.00836 0.00964 -0.00731 47 4YZ -0.00439 -0.00490 0.00133 -0.00013 0.00083 48 5 H 1S -0.01690 0.03662 0.02882 0.01541 -0.00425 49 2S -0.07397 0.68675 -0.46480 -0.05512 0.07684 50 6 H 1S 0.01218 0.02248 0.02491 -0.03953 0.03921 51 2S 0.38223 -0.00379 0.12499 0.06008 0.10436 52 7 C 1S -0.03761 0.03466 0.03849 0.00113 0.03125 53 2S 0.05114 -0.03011 -0.01750 -0.01779 -0.00309 54 2PX -0.04687 0.02247 0.02638 0.04810 -0.09439 55 2PY -0.09682 -0.16549 0.00683 0.08222 0.10719 56 2PZ 0.03297 0.22250 0.13162 0.04244 0.09937 57 3S 0.73110 -0.55626 -0.84052 0.03705 -0.81644 58 3PX -0.28201 0.09877 0.07808 0.14178 -0.48491 59 3PY -0.29794 -0.78951 -0.19415 0.34862 0.26220 60 3PZ 0.08847 0.81281 0.76621 0.11625 0.88075 61 4XX -0.00480 -0.00825 -0.00617 0.00290 -0.00457 62 4YY -0.00332 0.01364 0.00155 -0.00546 -0.00498 63 4ZZ 0.00272 -0.00029 0.00980 0.00004 0.01285 64 4XY -0.01562 -0.00152 0.00343 -0.00327 -0.00210 65 4XZ 0.00957 0.00405 0.00445 -0.00092 -0.02268 66 4YZ -0.00942 -0.00638 -0.00512 0.00187 -0.00118 67 8 H 1S -0.06274 -0.03930 -0.03705 0.02688 0.03987 68 2S -0.74133 -0.44487 -0.06957 0.26131 -0.29131 69 9 H 1S 0.06809 -0.02871 0.01536 -0.00817 -0.06052 70 2S -0.11660 -0.72286 -0.18492 -0.12655 0.26918 71 10 C 1S -0.03774 -0.03453 -0.03849 -0.00113 -0.03126 72 2S 0.05125 0.02992 0.01751 0.01781 0.00308 73 2PX -0.04744 -0.02226 -0.02639 -0.04815 0.09439 74 2PY 0.09627 -0.16572 0.00688 0.08225 0.10729 75 2PZ 0.03219 -0.22278 -0.13165 -0.04236 -0.09927 76 3S 0.73309 0.55369 0.84059 -0.03687 0.81672 77 3PX -0.28437 -0.09742 -0.07793 -0.14183 0.48488 78 3PY 0.29534 -0.79009 -0.19364 0.34868 0.26290 79 3PZ 0.08570 -0.81386 -0.76644 -0.11615 -0.88076 80 4XX -0.00478 0.00827 0.00616 -0.00289 0.00458 81 4YY -0.00337 -0.01362 -0.00154 0.00546 0.00497 82 4ZZ 0.00272 0.00027 -0.00981 -0.00005 -0.01285 83 4XY 0.01560 -0.00157 0.00343 -0.00327 -0.00211 84 4XZ 0.00956 -0.00409 -0.00445 0.00091 0.02268 85 4YZ 0.00939 -0.00642 -0.00511 0.00187 -0.00116 86 11 H 1S -0.06265 0.03958 0.03707 -0.02687 -0.03987 87 2S -0.74188 0.44793 0.06972 -0.26138 0.29134 88 12 H 1S 0.06823 0.02845 -0.01536 0.00817 0.06055 89 2S -0.11230 0.72319 0.18493 0.12652 -0.26927 90 13 C 1S 0.02006 -0.00525 -0.04385 0.02771 0.00367 91 2S 0.02713 0.01692 0.06734 0.00777 -0.01184 92 2PX 0.10055 -0.01592 -0.14102 -0.09085 0.08722 93 2PY 0.02318 -0.00316 0.04679 -0.11138 0.10962 94 2PZ -0.01267 0.01918 0.04297 -0.09195 -0.14511 95 3S -0.52997 0.08742 1.16246 -1.28257 0.16960 96 3PX 0.42578 -0.07474 -0.52655 -0.14578 0.68597 97 3PY 0.14214 0.12643 0.93644 -1.08204 0.84713 98 3PZ -0.14091 -0.03430 0.23472 -0.23731 -0.70822 99 4XX 0.01783 0.00371 0.01013 -0.02002 -0.00002 100 4YY 0.00190 0.00187 -0.00443 0.01434 -0.01144 101 4ZZ -0.00741 -0.00368 -0.00266 0.00922 0.00711 102 4XY 0.01563 -0.00127 0.00476 0.00299 -0.00557 103 4XZ -0.00776 -0.00163 -0.01429 0.00096 -0.01178 104 4YZ -0.00045 -0.00314 -0.00087 0.00125 0.00233 105 14 H 1S -0.01313 0.01171 0.03868 -0.02993 0.04347 106 2S -0.17833 0.08630 0.64925 -0.18721 -0.23471 107 15 C 1S -0.02838 0.01702 0.05128 -0.02965 0.03927 108 2S 0.02639 -0.02033 -0.05170 0.04322 -0.02005 109 2PX 0.07462 -0.00276 0.07130 -0.06341 -0.19973 110 2PY -0.12238 0.01585 0.09084 -0.04481 0.05294 111 2PZ -0.14417 -0.04833 -0.03897 -0.14070 -0.19708 112 3S 0.51191 -0.38509 -1.06793 0.47875 -1.08327 113 3PX 0.20201 -0.06830 0.76816 -0.40121 -1.11473 114 3PY -0.52636 0.07908 0.41825 0.02353 0.47447 115 3PZ -0.54359 -0.36600 -0.31134 -0.41571 -0.79310 116 4XX -0.00964 -0.00292 -0.00138 -0.02650 0.00667 117 4YY 0.00088 -0.00509 -0.00603 0.01008 -0.00719 118 4ZZ 0.00242 0.00886 0.01205 0.01182 0.00319 119 4XY 0.00408 -0.01137 0.02398 -0.01139 -0.00312 120 4XZ -0.00496 0.00248 0.00782 -0.00156 -0.01950 121 4YZ -0.00471 -0.02353 -0.00496 0.00473 -0.00462 122 16 H 1S 0.01205 -0.02251 -0.02490 0.03956 -0.03919 123 2S 0.38234 0.00198 -0.12495 -0.06045 -0.10440 124 17 C 1S 0.02007 0.00518 0.04386 -0.02772 -0.00366 125 2S 0.02708 -0.01704 -0.06741 -0.00782 0.01183 126 2PX 0.10049 0.01553 0.14108 0.09086 -0.08724 127 2PY -0.02311 -0.00310 0.04688 -0.11141 0.10953 128 2PZ -0.01271 -0.01916 -0.04292 0.09191 0.14516 129 3S -0.53072 -0.08552 -1.16240 1.28272 -0.16983 130 3PX 0.42584 0.07305 0.52657 0.14576 -0.68598 131 3PY -0.14136 0.12688 0.93665 -1.08220 0.84641 132 3PZ -0.14066 0.03497 -0.23405 0.23666 0.70874 133 4XX 0.01781 -0.00379 -0.01012 0.02001 0.00003 134 4YY 0.00190 -0.00187 0.00442 -0.01435 0.01143 135 4ZZ -0.00740 0.00371 0.00265 -0.00922 -0.00710 136 4XY -0.01563 -0.00121 0.00474 0.00300 -0.00559 137 4XZ -0.00775 0.00166 0.01430 -0.00094 0.01177 138 4YZ 0.00045 -0.00314 -0.00087 0.00124 0.00235 139 18 H 1S -0.01320 -0.01167 -0.03869 0.02990 -0.04351 140 2S -0.17836 -0.08547 -0.64937 0.18735 0.23479 141 19 O 1S 0.02109 0.01991 0.00171 0.01970 -0.01116 142 2S -0.00922 -0.01386 -0.01101 -0.04223 0.02931 143 2PX 0.11580 0.00538 -0.09182 -0.27211 0.06983 144 2PY -0.13002 -0.08148 0.05624 0.02233 -0.00814 145 2PZ 0.07262 0.00588 0.10580 0.13443 -0.02928 146 3S -0.38960 -0.35447 0.01838 -0.22965 0.19991 147 3PX 0.14570 -0.02494 -0.19153 -0.50436 0.06086 148 3PY -0.25116 -0.19950 0.11160 0.06226 0.10749 149 3PZ 0.10817 -0.06460 0.25987 0.23690 -0.08564 150 4XX 0.00622 0.01546 -0.00705 0.01292 0.00632 151 4YY 0.01382 0.00204 0.00465 -0.00052 0.00853 152 4ZZ 0.01408 0.00931 -0.00227 -0.00367 -0.00539 153 4XY -0.00598 0.00901 -0.01198 -0.00172 -0.01020 154 4XZ 0.00801 -0.00054 0.00083 0.00031 -0.00918 155 4YZ -0.00262 -0.00564 0.00640 0.00112 0.01445 156 20 C 1S -0.01413 0.00002 0.00000 0.00000 0.00000 157 2S 0.03042 -0.00004 0.00001 0.00002 -0.00001 158 2PX 0.00347 0.00001 -0.00005 0.00002 -0.00003 159 2PY -0.00005 -0.04430 0.05385 0.20327 -0.16344 160 2PZ -0.32798 0.00070 0.00000 -0.00009 -0.00004 161 3S 0.00019 0.00015 0.00021 -0.00007 0.00007 162 3PX -0.04552 0.00027 -0.00019 -0.00008 0.00001 163 3PY -0.00093 -0.36518 0.54723 0.63047 0.11065 164 3PZ -1.00616 0.00211 -0.00006 -0.00016 0.00002 165 4XX 0.00114 -0.00001 0.00001 0.00000 0.00000 166 4YY -0.01192 0.00003 -0.00001 0.00000 0.00000 167 4ZZ 0.01604 -0.00003 0.00000 0.00000 -0.00001 168 4XY 0.00002 0.00974 -0.00591 -0.00373 0.00937 169 4XZ 0.01222 -0.00002 0.00000 0.00000 0.00001 170 4YZ -0.00001 -0.00300 0.00748 0.01793 -0.00609 171 21 H 1S 0.01072 -0.00003 0.00003 0.00002 0.00002 172 2S -0.48396 0.00109 -0.00023 -0.00004 -0.00007 173 22 H 1S 0.09308 -0.00019 0.00000 0.00001 -0.00004 174 2S 1.29656 -0.00288 -0.00004 0.00026 -0.00002 175 23 O 1S 0.02102 -0.01999 -0.00174 -0.01970 0.01116 176 2S -0.00918 0.01392 0.01105 0.04222 -0.02930 177 2PX 0.11570 -0.00583 0.09197 0.27217 -0.06985 178 2PY 0.12972 -0.08198 0.05628 0.02242 -0.00813 179 2PZ 0.07270 -0.00615 -0.10577 -0.13438 0.02928 180 3S -0.38830 0.35587 -0.01790 0.22972 -0.20005 181 3PX 0.14551 0.02436 0.19190 0.50446 -0.06093 182 3PY 0.25034 -0.20048 0.11167 0.06240 0.10752 183 3PZ 0.10855 0.06418 -0.25992 -0.23682 0.08571 184 4XX 0.00616 -0.01547 0.00704 -0.01293 -0.00631 185 4YY 0.01383 -0.00208 -0.00466 0.00052 -0.00854 186 4ZZ 0.01404 -0.00937 0.00226 0.00367 0.00540 187 4XY 0.00603 0.00899 -0.01198 -0.00172 -0.01020 188 4XZ 0.00800 0.00050 -0.00083 -0.00032 0.00918 189 4YZ 0.00259 -0.00566 0.00640 0.00112 0.01445 66 67 68 69 70 V V V V V Eigenvalues -- 0.39525 0.42256 0.48623 0.49998 0.51480 1 1 C 1S -0.05086 -0.07522 0.01379 0.00586 0.01059 2 2S 0.02881 0.05569 -0.02092 -0.03042 0.02609 3 2PX 0.13228 -0.13325 0.08516 0.08834 -0.00714 4 2PY 0.07929 0.11166 0.06460 -0.01073 0.01546 5 2PZ -0.25336 0.07010 -0.08101 -0.07781 0.20457 6 3S 1.57871 1.85048 -0.04348 -0.04048 -0.31836 7 3PX 0.86384 -0.31340 -0.22113 -0.02208 -0.00708 8 3PY 0.85863 1.42720 -0.27894 -0.13536 -0.29130 9 3PZ -1.22382 0.17371 0.17617 0.20957 -0.33111 10 4XX -0.01458 -0.00226 0.03500 0.00376 -0.02272 11 4YY 0.00500 -0.00362 -0.01171 0.02524 0.03069 12 4ZZ 0.01087 0.00946 -0.01288 -0.03559 0.00241 13 4XY -0.00896 -0.01073 0.02499 0.00999 0.02861 14 4XZ 0.00562 -0.00884 -0.00175 -0.01977 -0.03293 15 4YZ 0.01386 0.01235 -0.02717 -0.01515 0.02449 16 2 C 1S 0.01220 -0.05478 -0.01208 0.01097 -0.00014 17 2S -0.05968 0.09663 0.04790 -0.07618 -0.07184 18 2PX 0.21406 -0.05070 -0.10018 -0.07880 -0.20185 19 2PY 0.00080 -0.02812 0.07735 0.11231 -0.20989 20 2PZ -0.07691 0.16603 0.17721 -0.09051 -0.18407 21 3S 0.21949 1.15168 -0.08278 0.09689 0.19592 22 3PX 1.08402 0.43321 0.20522 0.28667 0.30062 23 3PY -0.14049 -0.30479 -0.12861 -0.06842 0.24337 24 3PZ -0.22018 0.66191 -0.24495 -0.08022 0.36883 25 4XX -0.01259 -0.00087 -0.00830 -0.00551 -0.03004 26 4YY 0.00111 -0.00085 0.00316 -0.04179 0.02835 27 4ZZ 0.00836 0.00381 -0.01180 0.04513 -0.01318 28 4XY 0.00012 0.00371 0.01097 -0.00449 -0.00859 29 4XZ -0.00820 -0.00656 0.00532 -0.00347 -0.00984 30 4YZ 0.00511 -0.00079 0.01573 -0.02448 -0.02931 31 3 H 1S 0.01932 -0.02230 -0.09498 0.11779 0.07770 32 2S -0.08353 0.26657 0.00366 -0.22136 0.05196 33 4 C 1S -0.01218 0.05478 -0.01209 0.01095 -0.00012 34 2S 0.05964 -0.09663 0.04795 -0.07616 -0.07185 35 2PX -0.21398 0.05067 -0.10014 -0.07879 -0.20197 36 2PY 0.00074 -0.02806 -0.07728 -0.11231 0.21000 37 2PZ 0.07690 -0.16609 0.17727 -0.09046 -0.18400 38 3S -0.21984 -1.15188 -0.08281 0.09732 0.19550 39 3PX -1.08377 -0.43318 0.20496 0.28683 0.30093 40 3PY -0.14060 -0.30448 0.12871 0.06873 -0.24354 41 3PZ 0.22014 -0.66227 -0.24503 -0.08012 0.36855 42 4XX 0.01261 0.00086 -0.00828 -0.00551 -0.03005 43 4YY -0.00113 0.00084 0.00316 -0.04180 0.02832 44 4ZZ -0.00836 -0.00379 -0.01182 0.04515 -0.01315 45 4XY 0.00013 0.00369 -0.01097 0.00449 0.00859 46 4XZ 0.00820 0.00655 0.00532 -0.00345 -0.00984 47 4YZ 0.00513 -0.00079 -0.01573 0.02444 0.02933 48 5 H 1S -0.01927 0.02233 -0.09500 0.11776 0.07777 49 2S 0.08344 -0.26679 0.00372 -0.22124 0.05195 50 6 H 1S 0.01937 -0.05809 -0.02851 0.11963 0.11134 51 2S 0.22145 0.44208 -0.04188 -0.11870 -0.15920 52 7 C 1S 0.00676 0.03427 -0.00512 -0.00197 -0.00204 53 2S 0.03924 0.02041 0.00166 -0.11694 -0.07936 54 2PX -0.01289 0.04023 -0.17467 0.18589 -0.05265 55 2PY -0.14362 -0.00834 0.14489 -0.04497 -0.32553 56 2PZ -0.16606 0.01352 0.13327 0.20045 -0.00708 57 3S -0.40281 -1.19084 0.08128 0.08920 0.15248 58 3PX -0.14368 0.09905 0.19801 -0.19986 0.14283 59 3PY -0.90624 -0.36720 -0.15942 0.09310 0.43603 60 3PZ -0.24650 1.04774 -0.19834 -0.23580 -0.08029 61 4XX -0.00083 -0.02021 -0.00263 0.01346 0.01752 62 4YY 0.00669 0.00040 0.02674 -0.02623 -0.06859 63 4ZZ -0.00300 0.02140 -0.02424 -0.02345 0.03428 64 4XY -0.00250 -0.00034 0.01997 -0.02651 0.01199 65 4XZ -0.00781 0.00946 -0.02340 0.04196 0.00476 66 4YZ -0.00490 -0.00072 0.00429 -0.01136 0.01080 67 8 H 1S 0.01919 -0.06424 0.05673 -0.08937 0.06934 68 2S -0.06970 0.04083 -0.04159 -0.00575 0.03307 69 9 H 1S -0.02422 -0.01301 -0.11580 0.20245 0.03992 70 2S 0.08970 -0.26289 0.07204 -0.09060 -0.06194 71 10 C 1S -0.00676 -0.03427 -0.00511 -0.00196 -0.00204 72 2S -0.03925 -0.02045 0.00168 -0.11691 -0.07939 73 2PX 0.01293 -0.04021 -0.17466 0.18595 -0.05263 74 2PY -0.14373 -0.00833 -0.14499 0.04485 0.32551 75 2PZ 0.16602 -0.01349 0.13321 0.20043 -0.00688 76 3S 0.40283 1.19082 0.08117 0.08864 0.15265 77 3PX 0.14387 -0.09902 0.19788 -0.19989 0.14283 78 3PY -0.90635 -0.36664 0.15956 -0.09266 -0.43605 79 3PZ 0.24591 -1.04797 -0.19799 -0.23546 -0.08078 80 4XX 0.00083 0.02021 -0.00264 0.01346 0.01753 81 4YY -0.00669 -0.00040 0.02675 -0.02624 -0.06858 82 4ZZ 0.00299 -0.02140 -0.02423 -0.02343 0.03426 83 4XY -0.00250 -0.00033 -0.01996 0.02649 -0.01198 84 4XZ 0.00782 -0.00946 -0.02342 0.04197 0.00475 85 4YZ -0.00491 -0.00071 -0.00426 0.01137 -0.01088 86 11 H 1S -0.01920 0.06420 0.05667 -0.08941 0.06939 87 2S 0.06969 -0.04081 -0.04174 -0.00575 0.03316 88 12 H 1S 0.02424 0.01303 -0.11580 0.20245 0.03991 89 2S -0.08976 0.26291 0.07205 -0.09070 -0.06190 90 13 C 1S 0.04250 0.08694 -0.00996 0.00197 -0.00781 91 2S -0.01912 -0.00611 -0.29829 0.01189 -0.12229 92 2PX 0.20507 0.08667 -0.18531 -0.05366 -0.10092 93 2PY 0.07045 -0.19947 -0.33637 -0.14889 -0.18178 94 2PZ -0.09454 -0.00328 0.06982 0.14565 -0.01878 95 3S -0.98965 -3.62238 0.28085 -0.06152 0.07615 96 3PX 1.54665 0.82979 0.19169 0.09628 0.10569 97 3PY 0.55691 -2.74098 0.54068 0.23384 0.29485 98 3PZ -0.61060 -0.40151 -0.09438 -0.15048 0.06985 99 4XX 0.01245 -0.00636 0.00055 0.02980 0.00040 100 4YY 0.00310 0.02365 -0.07228 -0.01386 -0.03416 101 4ZZ -0.00950 -0.00950 0.01730 0.00425 0.01364 102 4XY -0.00393 -0.00857 0.01712 -0.00697 -0.01084 103 4XZ -0.00931 0.00244 0.00857 -0.01205 0.00262 104 4YZ 0.00537 0.00370 -0.01625 0.00764 0.01401 105 14 H 1S 0.08726 0.06331 -0.17255 0.02276 -0.02787 106 2S -0.56440 -0.96725 0.07846 -0.02725 -0.00237 107 15 C 1S 0.05085 0.07522 0.01378 0.00582 0.01061 108 2S -0.02882 -0.05568 -0.02088 -0.03040 0.02607 109 2PX -0.13230 0.13333 0.08520 0.08855 -0.00717 110 2PY 0.07914 0.11167 -0.06459 0.01072 -0.01550 111 2PZ 0.25335 -0.07003 -0.08096 -0.07791 0.20458 112 3S -1.57866 -1.85035 -0.04336 -0.03969 -0.31869 113 3PX -0.86427 0.31286 -0.22116 -0.02219 -0.00696 114 3PY 0.85784 1.42730 0.27871 0.13473 0.29160 115 3PZ 1.22437 -0.17277 0.17643 0.20967 -0.33092 116 4XX 0.01457 0.00227 0.03501 0.00375 -0.02270 117 4YY -0.00501 0.00360 -0.01175 0.02522 0.03069 118 4ZZ -0.01086 -0.00945 -0.01285 -0.03557 0.00238 119 4XY -0.00895 -0.01074 -0.02499 -0.00997 -0.02860 120 4XZ -0.00563 0.00883 -0.00177 -0.01978 -0.03293 121 4YZ 0.01387 0.01236 0.02717 0.01517 -0.02448 122 16 H 1S -0.01933 0.05809 -0.02853 0.11961 0.11136 123 2S -0.22158 -0.44197 -0.04179 -0.11857 -0.15926 124 17 C 1S -0.04250 -0.08693 -0.00995 0.00202 -0.00783 125 2S 0.01908 0.00606 -0.29824 0.01182 -0.12230 126 2PX -0.20505 -0.08662 -0.18542 -0.05354 -0.10098 127 2PY 0.07038 -0.19943 0.33633 0.14885 0.18179 128 2PZ 0.09463 0.00325 0.06997 0.14569 -0.01868 129 3S 0.98979 3.62244 0.28047 -0.06242 0.07646 130 3PX -1.54683 -0.82934 0.19195 0.09670 0.10549 131 3PY 0.55624 -2.74146 -0.54040 -0.23321 -0.29509 132 3PZ 0.61098 0.39956 -0.09478 -0.15081 0.06969 133 4XX -0.01244 0.00637 0.00056 0.02981 0.00038 134 4YY -0.00311 -0.02367 -0.07229 -0.01382 -0.03414 135 4ZZ 0.00950 0.00951 0.01732 0.00423 0.01363 136 4XY -0.00393 -0.00858 -0.01712 0.00699 0.01084 137 4XZ 0.00931 -0.00246 0.00855 -0.01206 0.00263 138 4YZ 0.00537 0.00367 0.01618 -0.00765 -0.01405 139 18 H 1S -0.08725 -0.06332 -0.17251 0.02286 -0.02790 140 2S 0.56443 0.96722 0.07833 -0.02761 -0.00221 141 19 O 1S 0.02031 -0.01323 0.00537 -0.00190 -0.00812 142 2S 0.00396 0.03934 -0.10923 0.09542 -0.03249 143 2PX -0.06774 0.12088 -0.05646 -0.09183 -0.03022 144 2PY -0.02413 -0.01055 -0.01550 0.11857 -0.06073 145 2PZ 0.12968 -0.01671 0.03911 -0.04823 -0.08526 146 3S -0.46718 0.14106 0.26958 -0.38429 0.36601 147 3PX -0.28449 0.15338 0.10180 0.02037 -0.07468 148 3PY -0.03269 0.04787 0.00079 -0.20992 0.24144 149 3PZ 0.22430 0.03143 0.01256 -0.07607 -0.08685 150 4XX 0.01018 -0.01084 -0.00673 0.04802 -0.02354 151 4YY 0.01361 0.00896 -0.02887 -0.03676 0.03033 152 4ZZ 0.02086 0.00801 -0.03887 0.04449 -0.03056 153 4XY 0.00800 -0.01169 -0.00276 0.02084 -0.00363 154 4XZ -0.00701 -0.00373 -0.01043 0.02156 -0.02386 155 4YZ 0.00301 0.01103 -0.00665 -0.01791 0.01889 156 20 C 1S -0.00001 0.00000 -0.00347 0.01342 -0.00552 157 2S -0.00005 -0.00008 0.00544 -0.33674 0.17436 158 2PX -0.00008 -0.00010 0.14485 -0.51543 0.09345 159 2PY 0.07291 -0.16475 -0.00020 0.00016 0.00024 160 2PZ 0.00004 0.00005 -0.00331 0.19859 -0.33066 161 3S 0.00029 0.00022 -0.06834 0.77972 -0.46125 162 3PX 0.00012 0.00008 -0.18115 1.04838 -0.20204 163 3PY 0.22262 0.09433 0.00034 -0.00028 -0.00040 164 3PZ -0.00012 -0.00004 -0.21433 -0.33322 0.82929 165 4XX 0.00000 0.00000 -0.03272 0.00738 0.02792 166 4YY 0.00000 0.00000 0.00664 0.02642 -0.02156 167 4ZZ 0.00000 0.00000 0.01672 -0.02165 -0.02525 168 4XY -0.00373 0.00076 0.00000 -0.00002 0.00000 169 4XZ 0.00001 0.00000 -0.00253 0.02219 -0.00465 170 4YZ -0.00408 -0.01371 -0.00001 0.00001 0.00000 171 21 H 1S 0.00004 0.00002 -0.09574 0.15845 0.03284 172 2S -0.00006 -0.00007 0.01118 0.14716 0.10013 173 22 H 1S 0.00001 0.00000 0.07934 0.01288 -0.14565 174 2S -0.00004 -0.00008 0.19767 -0.17331 -0.19389 175 23 O 1S -0.02032 0.01321 0.00537 -0.00191 -0.00811 176 2S -0.00391 -0.03931 -0.10921 0.09545 -0.03249 177 2PX 0.06784 -0.12091 -0.05651 -0.09170 -0.03023 178 2PY -0.02410 -0.01060 0.01541 -0.11850 0.06077 179 2PZ -0.12968 0.01665 0.03906 -0.04821 -0.08530 180 3S 0.46730 -0.14096 0.26939 -0.38402 0.36607 181 3PX 0.28475 -0.15328 0.10190 0.02024 -0.07476 182 3PY -0.03253 0.04789 -0.00074 0.20985 -0.24143 183 3PZ -0.22429 -0.03151 0.01250 -0.07594 -0.08678 184 4XX -0.01018 0.01086 -0.00673 0.04803 -0.02351 185 4YY -0.01362 -0.00898 -0.02888 -0.03674 0.03036 186 4ZZ -0.02084 -0.00801 -0.03887 0.04450 -0.03056 187 4XY 0.00799 -0.01170 0.00274 -0.02079 0.00366 188 4XZ 0.00703 0.00374 -0.01039 0.02152 -0.02388 189 4YZ 0.00303 0.01104 0.00667 0.01788 -0.01892 71 72 73 74 75 V V V V V Eigenvalues -- 0.53130 0.54810 0.55662 0.56265 0.59283 1 1 C 1S -0.00585 0.01595 0.00222 -0.01046 0.02598 2 2S -0.00056 -0.05500 -0.08655 0.12955 -0.23950 3 2PX 0.05524 -0.02789 0.23893 -0.19938 0.15518 4 2PY -0.11845 -0.08351 -0.10702 0.15952 -0.20774 5 2PZ -0.19671 -0.05461 0.09764 -0.01362 -0.06343 6 3S 0.10310 -0.18044 0.47885 -0.40727 0.69523 7 3PX 0.06716 -0.08110 -0.22496 0.37431 -0.28609 8 3PY 0.23687 -0.09946 0.47336 -0.32003 0.32086 9 3PZ 0.13320 -0.04038 -0.16052 0.16757 0.17952 10 4XX 0.00351 -0.00361 0.00625 0.01649 -0.02991 11 4YY 0.02957 0.00564 -0.04157 -0.01774 0.04485 12 4ZZ -0.03677 -0.00041 0.03313 0.00912 -0.01376 13 4XY 0.00299 -0.00893 0.03445 -0.00879 -0.00122 14 4XZ -0.01414 -0.00003 -0.02457 -0.00861 0.02252 15 4YZ -0.02993 0.00151 0.01226 0.01365 0.01560 16 2 C 1S 0.00129 0.02852 -0.00130 -0.00609 -0.01795 17 2S -0.07358 -0.11428 0.04362 -0.01689 0.16592 18 2PX 0.12331 0.01133 0.06836 -0.31648 -0.05840 19 2PY -0.01956 0.22837 -0.27860 0.13973 0.25804 20 2PZ -0.11578 -0.05339 -0.04347 -0.00717 0.22268 21 3S 0.05248 -0.09740 -0.05004 0.15860 -0.46119 22 3PX -0.19593 0.24602 -0.17908 0.43895 -0.07816 23 3PY -0.06124 -0.10443 0.47719 -0.20760 -0.29121 24 3PZ 0.23855 -0.04276 0.00983 0.05068 -0.32242 25 4XX -0.01315 -0.00309 -0.01200 0.00581 -0.00322 26 4YY -0.00880 0.01606 0.06320 -0.02484 -0.00100 27 4ZZ 0.00740 -0.00558 -0.03724 0.00295 -0.00416 28 4XY -0.02964 0.01443 -0.01053 0.04365 -0.02826 29 4XZ 0.01327 -0.01013 -0.04539 0.02227 -0.01384 30 4YZ -0.01500 -0.00801 -0.00379 0.02624 -0.01355 31 3 H 1S 0.15687 0.03361 -0.06937 -0.10675 -0.04933 32 2S 0.08043 -0.02771 -0.01980 0.07979 -0.01543 33 4 C 1S 0.00129 -0.02850 -0.00129 -0.00610 -0.01792 34 2S -0.07348 0.11427 0.04353 -0.01648 0.16576 35 2PX 0.12322 -0.01116 0.06822 -0.31680 -0.05863 36 2PY 0.01972 0.22883 0.27843 -0.13925 -0.25838 37 2PZ -0.11584 0.05329 -0.04338 -0.00689 0.22257 38 3S 0.05224 0.09711 -0.04987 0.15675 -0.46094 39 3PX -0.19568 -0.24624 -0.17838 0.43953 -0.07716 40 3PY 0.06119 -0.10520 -0.47711 0.20662 0.29168 41 3PZ 0.23852 0.04288 0.00983 0.04954 -0.32243 42 4XX -0.01316 0.00306 -0.01203 0.00581 -0.00326 43 4YY -0.00881 -0.01597 0.06321 -0.02487 -0.00099 44 4ZZ 0.00742 0.00556 -0.03723 0.00295 -0.00415 45 4XY 0.02964 0.01449 0.01053 -0.04364 0.02826 46 4XZ 0.01328 0.01004 -0.04540 0.02226 -0.01380 47 4YZ 0.01498 -0.00797 0.00385 -0.02627 0.01354 48 5 H 1S 0.15693 -0.03344 -0.06934 -0.10683 -0.04928 49 2S 0.08039 0.02756 -0.01978 0.07951 -0.01539 50 6 H 1S 0.08345 0.02253 -0.13036 -0.11161 0.28020 51 2S -0.04604 -0.09876 0.25474 -0.00799 -0.07775 52 7 C 1S 0.00792 -0.00549 -0.00166 0.00116 -0.00776 53 2S -0.00166 0.01454 0.10455 -0.02985 0.08122 54 2PX 0.07064 0.05342 0.03503 0.11187 -0.05478 55 2PY 0.28255 0.05773 0.12429 0.05535 -0.17323 56 2PZ 0.10670 -0.10933 -0.30981 0.00871 -0.22498 57 3S 0.02791 -0.01410 -0.07968 0.02919 -0.41315 58 3PX -0.07112 0.12358 -0.00940 -0.14346 0.07633 59 3PY -0.42744 -0.01487 -0.24302 0.02600 0.25309 60 3PZ -0.11911 -0.09715 0.43109 -0.09935 0.27717 61 4XX -0.00642 0.01082 -0.03590 -0.02114 0.01276 62 4YY 0.04685 -0.00618 0.04332 -0.00080 -0.01357 63 4ZZ -0.03173 -0.01094 0.00993 0.01280 -0.01043 64 4XY -0.00836 0.00251 -0.01678 -0.02442 0.00587 65 4XZ 0.02600 -0.00617 0.02513 0.02756 -0.01256 66 4YZ -0.03223 -0.00059 0.00482 0.01558 -0.05456 67 8 H 1S -0.04198 0.05842 -0.19619 -0.11119 0.10635 68 2S 0.05586 0.20397 0.07135 0.15329 -0.01530 69 9 H 1S 0.10127 -0.02016 0.02340 0.07241 0.05980 70 2S -0.05381 -0.01210 -0.06768 -0.00702 0.01449 71 10 C 1S 0.00791 0.00550 -0.00167 0.00115 -0.00776 72 2S -0.00170 -0.01454 0.10457 -0.02973 0.08127 73 2PX 0.07068 -0.05341 0.03506 0.11188 -0.05487 74 2PY -0.28265 0.05786 -0.12411 -0.05549 0.17340 75 2PZ 0.10661 0.10910 -0.31000 0.00881 -0.22498 76 3S 0.02806 0.01399 -0.07977 0.02907 -0.41320 77 3PX -0.07130 -0.12343 -0.00933 -0.14362 0.07647 78 3PY 0.42753 -0.01516 0.24278 -0.02560 -0.25319 79 3PZ -0.11909 0.09757 0.43127 -0.09956 0.27707 80 4XX -0.00642 -0.01081 -0.03590 -0.02112 0.01277 81 4YY 0.04681 0.00614 0.04333 -0.00080 -0.01362 82 4ZZ -0.03170 0.01097 0.00991 0.01279 -0.01038 83 4XY 0.00833 0.00249 0.01674 0.02440 -0.00585 84 4XZ 0.02599 0.00619 0.02515 0.02759 -0.01257 85 4YZ 0.03229 -0.00059 -0.00479 -0.01558 0.05456 86 11 H 1S -0.04198 -0.05845 -0.19617 -0.11122 0.10636 87 2S 0.05582 -0.20398 0.07150 0.15308 -0.01533 88 12 H 1S 0.10125 0.02024 0.02341 0.07243 0.05983 89 2S -0.05371 0.01201 -0.06769 -0.00712 0.01451 90 13 C 1S 0.00293 -0.01538 -0.00697 0.00370 0.00566 91 2S 0.22452 -0.01330 0.19070 -0.12024 0.06107 92 2PX -0.05633 -0.01767 -0.01957 0.19963 0.16109 93 2PY -0.06669 0.00612 -0.09528 0.10846 -0.06145 94 2PZ -0.00640 -0.01031 0.33576 0.37121 0.22444 95 3S -0.42517 0.42676 -0.38548 0.23871 -0.15363 96 3PX 0.06183 -0.24980 0.14056 -0.11468 -0.18018 97 3PY 0.15921 0.21177 0.17282 -0.19979 0.09283 98 3PZ -0.05113 0.14763 -0.29773 -0.35494 -0.19104 99 4XX 0.03421 -0.00707 0.00909 -0.01296 0.01575 100 4YY 0.02168 -0.00184 0.01474 -0.00416 0.00160 101 4ZZ -0.00600 -0.00139 -0.00085 -0.00368 0.00190 102 4XY -0.01545 0.00185 0.02783 0.03034 -0.04174 103 4XZ -0.02482 0.00772 -0.00718 0.02500 -0.02035 104 4YZ -0.00047 0.00063 0.01533 0.01395 0.04131 105 14 H 1S 0.13435 -0.02760 -0.02232 -0.15965 0.25878 106 2S 0.01860 0.17568 0.05984 -0.04511 -0.08631 107 15 C 1S -0.00585 -0.01595 0.00223 -0.01046 0.02600 108 2S -0.00057 0.05483 -0.08660 0.12963 -0.23956 109 2PX 0.05526 0.02853 0.23885 -0.19941 0.15529 110 2PY 0.11859 -0.08336 0.10712 -0.15965 0.20793 111 2PZ -0.19665 0.05480 0.09763 -0.01394 -0.06328 112 3S 0.10304 0.18105 0.47906 -0.40787 0.69530 113 3PX 0.06744 0.08022 -0.22508 0.37476 -0.28636 114 3PY -0.23696 -0.09992 -0.47343 0.32045 -0.32119 115 3PZ 0.13303 0.03987 -0.16085 0.16787 0.17907 116 4XX 0.00353 0.00356 0.00627 0.01649 -0.02990 117 4YY 0.02953 -0.00564 -0.04157 -0.01773 0.04486 118 4ZZ -0.03676 0.00042 0.03312 0.00911 -0.01376 119 4XY -0.00299 -0.00895 -0.03440 0.00881 0.00120 120 4XZ -0.01414 -0.00001 -0.02459 -0.00859 0.02253 121 4YZ 0.02998 0.00148 -0.01231 -0.01365 -0.01555 122 16 H 1S 0.08341 -0.02246 -0.13032 -0.11163 0.28019 123 2S -0.04599 0.09877 0.25465 -0.00798 -0.07764 124 17 C 1S 0.00292 0.01538 -0.00698 0.00371 0.00566 125 2S 0.22450 0.01358 0.19070 -0.12020 0.06111 126 2PX -0.05632 0.01762 -0.01957 0.19958 0.16108 127 2PY 0.06664 0.00616 0.09512 -0.10856 0.06154 128 2PZ -0.00634 0.01025 0.33583 0.37080 0.22442 129 3S -0.42502 -0.42712 -0.38542 0.23908 -0.15340 130 3PX 0.06193 0.24981 0.14031 -0.11490 -0.18063 131 3PY -0.15938 0.21180 -0.17256 0.19947 -0.09309 132 3PZ -0.05137 -0.14729 -0.29770 -0.35449 -0.19082 133 4XX 0.03420 0.00711 0.00909 -0.01293 0.01572 134 4YY 0.02167 0.00187 0.01477 -0.00411 0.00172 135 4ZZ -0.00599 0.00139 -0.00088 -0.00372 0.00184 136 4XY 0.01547 0.00185 -0.02783 -0.03036 0.04175 137 4XZ -0.02481 -0.00777 -0.00718 0.02497 -0.02033 138 4YZ 0.00049 0.00062 -0.01532 -0.01396 -0.04131 139 18 H 1S 0.13434 0.02783 -0.02233 -0.15960 0.25885 140 2S 0.01859 -0.17562 0.05996 -0.04496 -0.08602 141 19 O 1S -0.00615 0.00515 0.00032 0.00016 0.01112 142 2S -0.08347 -0.10619 0.01314 -0.13125 -0.05152 143 2PX 0.03528 -0.00216 0.00194 -0.08415 -0.01050 144 2PY -0.07350 -0.22505 0.12242 -0.13754 -0.08301 145 2PZ -0.12909 -0.04085 -0.00082 -0.06722 0.06628 146 3S 0.45882 0.51916 -0.14919 0.52598 0.12318 147 3PX -0.05494 -0.23138 -0.05906 0.04684 0.03856 148 3PY 0.21265 0.12512 0.02551 0.13984 -0.00037 149 3PZ -0.01504 0.21298 0.03284 -0.03145 0.01287 150 4XX -0.05106 -0.01923 -0.00909 -0.02143 0.02835 151 4YY 0.02450 0.00506 0.00337 -0.01573 -0.01138 152 4ZZ -0.03753 -0.01991 -0.00259 -0.04110 -0.01118 153 4XY -0.02061 -0.05269 -0.00787 0.00725 -0.00429 154 4XZ -0.00029 -0.03330 0.01182 -0.03438 -0.02320 155 4YZ 0.02345 0.05230 -0.00053 0.00406 0.00403 156 20 C 1S -0.01095 0.00001 0.00725 -0.01936 -0.01534 157 2S 0.21298 -0.00015 -0.03941 0.13131 0.08703 158 2PX 0.27853 -0.00013 -0.03775 0.12884 0.13802 159 2PY -0.00007 -0.90034 0.00043 -0.00039 0.00000 160 2PZ -0.43624 0.00014 0.09226 -0.22475 -0.00836 161 3S -0.45651 0.00023 -0.02799 -0.14858 -0.04439 162 3PX -0.73308 0.00024 0.05782 -0.19052 -0.17301 163 3PY 0.00006 1.59156 -0.00074 0.00070 0.00000 164 3PZ 1.10375 -0.00028 -0.10536 0.57981 -0.07544 165 4XX 0.03062 -0.00003 -0.01384 0.01716 -0.03282 166 4YY -0.04332 0.00003 0.01419 -0.01772 0.00786 167 4ZZ -0.01630 0.00001 0.00696 -0.03151 0.00803 168 4XY 0.00003 0.05003 -0.00003 0.00003 0.00000 169 4XZ -0.02568 0.00000 -0.00975 0.01069 0.00342 170 4YZ 0.00000 -0.04900 0.00002 -0.00002 -0.00001 171 21 H 1S -0.05422 0.00002 -0.02684 0.02033 -0.11810 172 2S -0.09606 0.00008 0.06713 0.01329 0.02140 173 22 H 1S -0.21619 0.00008 0.04262 -0.15625 0.01502 174 2S -0.27586 0.00003 -0.01253 -0.24033 0.05654 175 23 O 1S -0.00615 -0.00515 0.00032 0.00017 0.01115 176 2S -0.08342 0.10636 0.01304 -0.13102 -0.05156 177 2PX 0.03525 0.00223 0.00198 -0.08406 -0.01049 178 2PY 0.07345 -0.22537 -0.12223 0.13728 0.08290 179 2PZ -0.12906 0.04083 -0.00095 -0.06720 0.06628 180 3S 0.45856 -0.51985 -0.14875 0.52464 0.12265 181 3PX -0.05484 0.23123 -0.05925 0.04675 0.03834 182 3PY -0.21263 0.12531 -0.02563 -0.13956 0.00049 183 3PZ -0.01502 -0.21298 0.03306 -0.03153 0.01300 184 4XX -0.05107 0.01929 -0.00913 -0.02138 0.02834 185 4YY 0.02451 -0.00508 0.00337 -0.01570 -0.01137 186 4ZZ -0.03750 0.01995 -0.00261 -0.04104 -0.01120 187 4XY 0.02057 -0.05268 0.00793 -0.00727 0.00430 188 4XZ -0.00028 0.03334 0.01181 -0.03432 -0.02314 189 4YZ -0.02346 0.05232 0.00049 -0.00405 -0.00404 76 77 78 79 80 V V V V V Eigenvalues -- 0.59884 0.60435 0.62275 0.63954 0.64069 1 1 C 1S 0.01359 0.00901 0.01268 -0.01814 0.03073 2 2S -0.07968 0.04607 -0.14275 0.22029 -0.23830 3 2PX 0.31752 -0.27225 -0.24291 -0.13186 -0.17273 4 2PY -0.08674 0.05493 -0.13377 0.20259 -0.07719 5 2PZ -0.15089 -0.34988 -0.14627 0.13844 -0.00300 6 3S 0.27212 -0.40712 0.60869 -1.00366 0.81572 7 3PX -0.42060 0.48485 0.44940 0.41872 0.37456 8 3PY 0.15799 -0.38941 0.46631 -0.64307 0.12316 9 3PZ -0.07786 0.29285 0.14678 -0.60237 0.00328 10 4XX 0.01647 -0.00089 -0.01986 0.00769 0.04210 11 4YY -0.00652 0.00683 -0.01295 0.01126 -0.03831 12 4ZZ -0.00343 -0.00379 0.04070 -0.03103 0.00973 13 4XY -0.02651 -0.00540 -0.00016 -0.00724 -0.02052 14 4XZ 0.01229 -0.00258 -0.03771 0.01497 0.00306 15 4YZ -0.02486 -0.01713 -0.00320 -0.04443 0.00180 16 2 C 1S 0.01078 -0.01793 0.00127 -0.00730 -0.01342 17 2S 0.00167 0.36370 0.11397 0.09676 -0.09221 18 2PX -0.51494 -0.05997 -0.21980 -0.04962 0.45576 19 2PY 0.18366 -0.39050 0.07601 0.19185 0.17018 20 2PZ 0.02331 0.01547 0.05504 0.12405 -0.00130 21 3S 0.15390 -1.76686 -0.28749 -0.26840 0.23308 22 3PX 1.42404 0.14277 0.47490 0.36558 -0.73601 23 3PY -0.36623 1.19519 -0.16467 -0.50340 -0.20209 24 3PZ 0.00885 -0.43866 0.01029 -0.25929 0.00117 25 4XX -0.02329 0.00091 -0.01795 -0.02770 0.00624 26 4YY 0.01780 -0.03390 -0.00675 0.02053 -0.03564 27 4ZZ -0.00878 0.01945 0.01585 -0.01063 0.01332 28 4XY 0.01119 0.00259 0.02869 0.00755 -0.02292 29 4XZ 0.02753 -0.03287 0.00867 -0.02798 0.01178 30 4YZ 0.00460 -0.00968 -0.01717 0.00057 0.02660 31 3 H 1S -0.01535 -0.13690 0.15065 0.03462 -0.08143 32 2S 0.15795 -0.25814 0.10198 0.15253 -0.03293 33 4 C 1S -0.01079 0.01793 0.00126 0.00728 -0.01344 34 2S -0.00153 -0.36383 0.11409 -0.09692 -0.09185 35 2PX 0.51452 0.05996 -0.22007 0.05041 0.45581 36 2PY 0.18370 -0.39050 -0.07617 0.19159 -0.17050 37 2PZ -0.02331 -0.01580 0.05509 -0.12399 -0.00114 38 3S -0.15371 1.76741 -0.28771 0.26892 0.23193 39 3PX -1.42337 -0.14270 0.47566 -0.36674 -0.73564 40 3PY -0.36655 1.19499 0.16498 -0.50318 0.20288 41 3PZ -0.00849 0.43964 0.01022 0.25930 0.00061 42 4XX 0.02327 -0.00088 -0.01794 0.02771 0.00614 43 4YY -0.01779 0.03388 -0.00676 -0.02061 -0.03557 44 4ZZ 0.00879 -0.01946 0.01585 0.01066 0.01330 45 4XY 0.01120 0.00253 -0.02871 0.00757 0.02291 46 4XZ -0.02751 0.03290 0.00866 0.02802 0.01173 47 4YZ 0.00461 -0.00967 0.01715 0.00052 -0.02663 48 5 H 1S 0.01550 0.13691 0.15063 -0.03460 -0.08132 49 2S -0.15791 0.25823 0.10223 -0.15260 -0.03281 50 6 H 1S -0.00056 0.04182 0.03425 -0.05655 -0.00286 51 2S 0.04212 -0.10442 0.19773 -0.20142 0.08407 52 7 C 1S -0.01467 -0.01587 -0.01196 0.02899 -0.01254 53 2S 0.09187 0.14247 0.11451 -0.35944 0.03188 54 2PX 0.02532 0.03152 0.14901 -0.02558 0.09396 55 2PY 0.06648 0.17625 0.02627 -0.34147 -0.24097 56 2PZ 0.01548 0.07237 -0.36496 0.44677 -0.11461 57 3S -0.18560 -0.31558 -0.05350 1.34255 -0.27028 58 3PX -0.17771 0.00299 -0.26457 0.06428 -0.15926 59 3PY -0.15061 -0.32943 -0.23080 0.83652 0.38711 60 3PZ -0.23418 -0.29391 0.69696 -1.47179 0.13479 61 4XX 0.02899 0.04015 -0.03249 -0.00894 0.02515 62 4YY -0.00658 -0.01793 0.04349 0.02862 -0.03288 63 4ZZ -0.02460 -0.01439 0.00066 -0.01337 -0.01125 64 4XY -0.00324 -0.00029 -0.00935 -0.00080 -0.01881 65 4XZ 0.00874 0.00266 0.01078 -0.01156 0.02054 66 4YZ -0.00048 -0.00952 -0.02300 0.00918 -0.00136 67 8 H 1S -0.02991 0.05107 -0.17744 0.17325 -0.04300 68 2S -0.12440 0.00235 -0.16010 0.27028 0.04846 69 9 H 1S 0.06796 -0.04125 -0.09871 0.07304 0.06165 70 2S 0.12436 -0.09718 -0.16493 0.32476 -0.00912 71 10 C 1S 0.01467 0.01587 -0.01196 -0.02902 -0.01248 72 2S -0.09180 -0.14249 0.11433 0.35959 0.03123 73 2PX -0.02524 -0.03149 0.14894 0.02588 0.09387 74 2PY 0.06640 0.17626 -0.02579 -0.34075 0.24147 75 2PZ -0.01566 -0.07224 -0.36457 -0.44744 -0.11351 76 3S 0.18540 0.31565 -0.05266 -1.34308 -0.26798 77 3PX 0.17757 -0.00301 -0.26464 -0.06491 -0.15888 78 3PY -0.15056 -0.32963 0.22974 0.83506 -0.38828 79 3PZ 0.23437 0.29361 0.69585 1.47302 0.13172 80 4XX -0.02902 -0.04016 -0.03248 0.00897 0.02514 81 4YY 0.00661 0.01794 0.04349 -0.02867 -0.03284 82 4ZZ 0.02460 0.01439 0.00066 0.01336 -0.01125 83 4XY -0.00322 -0.00028 0.00933 -0.00074 0.01881 84 4XZ -0.00871 -0.00262 0.01080 0.01162 0.02050 85 4YZ -0.00043 -0.00954 0.02303 0.00917 0.00133 86 11 H 1S 0.02989 -0.05115 -0.17740 -0.17346 -0.04258 87 2S 0.12446 -0.00217 -0.16001 -0.27029 0.04895 88 12 H 1S -0.06783 0.04130 -0.09856 -0.07294 0.06165 89 2S -0.12449 0.09713 -0.16463 -0.32493 -0.00867 90 13 C 1S 0.02045 -0.00927 -0.00849 -0.00284 -0.02958 91 2S -0.02794 0.02996 0.11512 -0.06201 0.00230 92 2PX -0.02983 -0.16675 -0.29425 0.01121 -0.19781 93 2PY -0.23558 0.02674 -0.08496 0.17378 -0.12589 94 2PZ -0.13859 -0.32202 -0.16383 -0.22461 0.12189 95 3S 0.26783 0.22067 -0.40970 0.16526 -0.15062 96 3PX -0.34789 0.11504 0.58381 0.11520 0.29287 97 3PY 0.39302 0.22747 0.09302 -0.00006 0.14024 98 3PZ 0.24559 0.37467 0.12971 0.14195 -0.28347 99 4XX -0.00210 0.01585 0.03294 0.00213 -0.06103 100 4YY 0.06731 -0.00621 0.00800 -0.04184 -0.00170 101 4ZZ -0.02606 -0.00754 -0.03768 0.01908 0.02324 102 4XY 0.00549 0.00081 -0.03083 -0.00760 0.01228 103 4XZ -0.03047 0.01295 0.05848 -0.00693 0.02685 104 4YZ -0.00403 0.01069 -0.00837 0.00440 -0.00484 105 14 H 1S 0.14208 -0.02628 -0.04718 -0.06572 -0.26532 106 2S 0.22281 0.06846 -0.14410 -0.09528 0.01621 107 15 C 1S -0.01358 -0.00901 0.01268 0.01821 0.03069 108 2S 0.07956 -0.04595 -0.14268 -0.22087 -0.23776 109 2PX -0.31789 0.27180 -0.24278 0.13114 -0.17319 110 2PY -0.08668 0.05469 0.13368 0.20297 0.07669 111 2PZ 0.15074 0.34992 -0.14620 -0.13837 -0.00271 112 3S -0.27189 0.40667 0.60841 1.00570 0.81310 113 3PX 0.42159 -0.48394 0.44955 -0.41714 0.37557 114 3PY 0.15761 -0.38896 -0.46601 -0.64415 -0.12154 115 3PZ 0.07825 -0.29297 0.14610 0.60193 0.00213 116 4XX -0.01650 0.00091 -0.01984 -0.00762 0.04207 117 4YY 0.00660 -0.00683 -0.01296 -0.01129 -0.03827 118 4ZZ 0.00338 0.00379 0.04067 0.03103 0.00968 119 4XY -0.02651 -0.00538 0.00018 -0.00718 0.02056 120 4XZ -0.01234 0.00256 -0.03771 -0.01499 0.00312 121 4YZ -0.02487 -0.01714 0.00321 -0.04446 -0.00174 122 16 H 1S 0.00082 -0.04190 0.03423 0.05661 -0.00307 123 2S -0.04217 0.10429 0.19770 0.20171 0.08357 124 17 C 1S -0.02046 0.00924 -0.00848 0.00277 -0.02960 125 2S 0.02803 -0.03013 0.11508 0.06209 0.00208 126 2PX 0.02994 0.16685 -0.29435 -0.01181 -0.19784 127 2PY -0.23552 0.02659 0.08502 0.17398 0.12527 128 2PZ 0.13887 0.32243 -0.16388 0.22491 0.12117 129 3S -0.26843 -0.22050 -0.40972 -0.16603 -0.14984 130 3PX 0.34804 -0.11513 0.58413 -0.11417 0.29302 131 3PY 0.39301 0.22768 -0.09311 -0.00040 -0.13992 132 3PZ -0.24589 -0.37499 0.12954 -0.14252 -0.28267 133 4XX 0.00212 -0.01590 0.03294 -0.00224 -0.06102 134 4YY -0.06731 0.00617 0.00800 0.04183 -0.00184 135 4ZZ 0.02606 0.00757 -0.03767 -0.01904 0.02328 136 4XY 0.00555 0.00078 0.03079 -0.00761 -0.01229 137 4XZ 0.03052 -0.01290 0.05847 0.00703 0.02684 138 4YZ -0.00414 0.01067 0.00842 0.00445 0.00480 139 18 H 1S -0.14200 0.02598 -0.04715 0.06512 -0.26552 140 2S -0.22302 -0.06844 -0.14420 0.09521 0.01605 141 19 O 1S 0.01059 -0.00168 -0.00860 0.00403 0.00323 142 2S -0.02990 0.08387 0.07388 -0.02465 -0.02401 143 2PX 0.05601 0.05862 -0.04712 0.01806 0.08987 144 2PY 0.14266 -0.02451 -0.12534 0.03645 0.01989 145 2PZ -0.03984 -0.00946 0.01266 -0.00438 -0.01606 146 3S -0.51692 -0.28365 0.15132 -0.17243 -0.16574 147 3PX -0.19345 -0.08910 0.11656 -0.13432 -0.09271 148 3PY -0.08888 -0.11174 0.06892 -0.00318 -0.07310 149 3PZ 0.16116 0.01395 -0.08227 0.08432 0.08439 150 4XX -0.05103 0.01163 0.04902 -0.04535 -0.04243 151 4YY 0.00507 0.00676 0.01408 0.00477 -0.00016 152 4ZZ -0.00515 0.03574 0.01161 0.00903 0.00872 153 4XY -0.01998 -0.02535 0.01813 -0.00830 -0.01071 154 4XZ 0.06071 0.00203 -0.02614 0.01414 0.02895 155 4YZ 0.01491 0.01373 0.00247 0.00770 0.00903 156 20 C 1S -0.00001 -0.00001 0.00172 -0.00001 -0.00797 157 2S 0.00012 0.00004 0.11173 -0.00002 -0.04040 158 2PX 0.00009 0.00005 -0.03304 0.00010 0.05384 159 2PY 0.02311 -0.08400 -0.00006 -0.06333 -0.00007 160 2PZ 0.00006 -0.00010 -0.01304 0.00000 -0.00552 161 3S -0.00016 -0.00003 -0.19769 0.00016 0.18983 162 3PX -0.00007 -0.00009 0.27300 -0.00046 -0.39599 163 3PY 0.05523 0.08595 0.00005 0.21893 0.00007 164 3PZ -0.00025 0.00035 -0.13673 0.00024 0.37346 165 4XX -0.00001 0.00002 0.00890 0.00003 0.03002 166 4YY 0.00000 -0.00003 -0.00014 -0.00003 -0.01396 167 4ZZ 0.00002 -0.00001 0.00669 -0.00002 -0.03002 168 4XY -0.02918 -0.00687 0.00001 -0.02020 0.00004 169 4XZ 0.00001 -0.00001 0.03741 -0.00004 -0.04128 170 4YZ 0.01314 -0.00511 -0.00001 -0.00641 0.00000 171 21 H 1S -0.00004 0.00001 0.12905 -0.00006 -0.07020 172 2S 0.00002 0.00000 0.11536 -0.00027 -0.22541 173 22 H 1S 0.00010 -0.00007 0.12429 -0.00020 -0.26802 174 2S 0.00010 -0.00018 0.05322 -0.00005 -0.14620 175 23 O 1S -0.01057 0.00167 -0.00859 -0.00403 0.00324 176 2S 0.02992 -0.08392 0.07384 0.02463 -0.02400 177 2PX -0.05605 -0.05860 -0.04712 -0.01782 0.09001 178 2PY 0.14282 -0.02441 0.12518 0.03653 -0.02004 179 2PZ 0.03997 0.00934 0.01264 0.00437 -0.01592 180 3S 0.51704 0.28389 0.15104 0.17216 -0.16646 181 3PX 0.19351 0.08907 0.11648 0.13419 -0.09304 182 3PY -0.08891 -0.11189 -0.06879 -0.00305 0.07318 183 3PZ -0.16113 -0.01393 -0.08214 -0.08413 0.08439 184 4XX 0.05112 -0.01167 0.04900 0.04529 -0.04255 185 4YY -0.00506 -0.00676 0.01407 -0.00476 -0.00013 186 4ZZ 0.00514 -0.03576 0.01159 -0.00901 0.00878 187 4XY -0.01998 -0.02536 -0.01811 -0.00828 0.01069 188 4XZ -0.06076 -0.00203 -0.02609 -0.01407 0.02896 189 4YZ 0.01488 0.01373 -0.00250 0.00768 -0.00900 81 82 83 84 85 V V V V V Eigenvalues -- 0.66157 0.67635 0.67881 0.71030 0.71288 1 1 C 1S -0.00584 0.02111 -0.01910 0.00537 0.00360 2 2S -0.00611 -0.07268 0.21961 0.07172 -0.00197 3 2PX -0.48938 0.09661 0.31253 -0.05533 -0.23340 4 2PY -0.16061 0.08605 0.23406 0.08607 -0.05118 5 2PZ 0.05584 0.02965 -0.20651 -0.62063 -0.07743 6 3S 0.00510 0.47306 -1.27066 -0.33742 -0.05920 7 3PX 1.27462 -0.16298 -0.51814 0.16166 0.90743 8 3PY 0.52729 -0.27430 -0.75660 -0.35918 -0.01379 9 3PZ -0.07831 -0.18653 0.46900 1.67768 -0.03940 10 4XX -0.01153 0.02641 0.01030 -0.00424 0.01907 11 4YY 0.04411 0.00682 0.00945 -0.02102 -0.00139 12 4ZZ -0.03962 -0.01798 -0.03957 0.03405 -0.01769 13 4XY 0.01252 0.00103 0.00211 0.01692 -0.01055 14 4XZ -0.00210 -0.01281 -0.00662 0.01325 0.02320 15 4YZ -0.00070 -0.01013 -0.00550 0.00407 -0.00422 16 2 C 1S 0.01245 -0.00626 -0.01665 0.01036 0.01236 17 2S -0.04235 0.05321 0.06368 -0.08635 0.12002 18 2PX 0.01279 -0.13547 0.24312 0.00475 -0.21782 19 2PY -0.22676 -0.36925 -0.06865 -0.20321 -0.12146 20 2PZ -0.10305 -0.11670 0.02604 -0.04445 0.14779 21 3S 0.79441 -0.57554 -0.14331 0.89790 -1.11926 22 3PX -0.13758 0.27835 -1.02087 0.27565 1.17387 23 3PY 0.65516 1.18256 0.26087 0.48571 0.16024 24 3PZ 0.42303 0.20596 0.13559 0.14257 -0.75650 25 4XX 0.03251 0.03755 0.01644 0.03547 -0.04565 26 4YY 0.02409 -0.03169 -0.00284 0.01592 -0.00800 27 4ZZ -0.00487 -0.01746 -0.00871 -0.01779 0.01523 28 4XY -0.00313 0.01638 -0.00093 0.02824 0.00167 29 4XZ 0.02253 -0.00009 -0.01596 0.02037 -0.01516 30 4YZ -0.01818 0.00560 0.00533 0.01752 -0.01276 31 3 H 1S 0.11816 -0.15237 -0.07234 0.02044 0.13088 32 2S -0.07588 -0.00084 0.03772 -0.02284 -0.20870 33 4 C 1S 0.01245 0.00627 0.01665 0.01039 -0.01234 34 2S -0.04237 -0.05309 -0.06357 -0.08612 -0.12040 35 2PX 0.01255 0.13519 -0.24319 0.00418 0.21771 36 2PY 0.22657 -0.36927 -0.06876 0.20345 -0.12094 37 2PZ -0.10303 0.11658 -0.02600 -0.04408 -0.14797 38 3S 0.79473 0.57478 0.14279 0.89590 1.12093 39 3PX -0.13658 -0.27795 1.02083 0.27878 -1.17290 40 3PY -0.65466 1.18281 0.26134 -0.48575 0.15892 41 3PZ 0.42314 -0.20563 -0.13574 0.14085 0.75697 42 4XX 0.03248 -0.03759 -0.01648 0.03538 0.04570 43 4YY 0.02410 0.03170 0.00283 0.01591 0.00800 44 4ZZ -0.00486 0.01747 0.00876 -0.01776 -0.01530 45 4XY 0.00311 0.01637 -0.00093 -0.02824 0.00163 46 4XZ 0.02251 0.00008 0.01595 0.02034 0.01517 47 4YZ 0.01820 0.00563 0.00534 -0.01746 -0.01274 48 5 H 1S 0.11817 0.15244 0.07243 0.02083 -0.13072 49 2S -0.07564 0.00083 -0.03777 -0.02323 0.20854 50 6 H 1S 0.11130 0.22035 -0.07914 -0.07589 -0.03243 51 2S 0.07317 -0.07447 -0.23199 -0.04416 -0.02168 52 7 C 1S 0.01164 0.01610 -0.00658 -0.01915 -0.00707 53 2S -0.02428 -0.20819 -0.04258 0.06861 0.00897 54 2PX -0.09635 0.05426 -0.00382 -0.07527 -0.04803 55 2PY 0.14430 -0.46781 0.24282 -0.25764 0.14523 56 2PZ 0.09584 -0.06766 0.33507 -0.12308 0.06901 57 3S 0.04743 0.91926 0.01281 -0.85187 -0.10168 58 3PX 0.02670 -0.09367 0.02702 0.05762 0.01335 59 3PY -0.24969 1.28403 -0.19054 0.59790 -0.32119 60 3PZ -0.13972 -0.36716 -0.93735 0.46716 -0.39007 61 4XX -0.00510 -0.00813 0.01734 0.03566 0.01178 62 4YY 0.01269 0.04287 -0.02530 -0.01332 -0.01371 63 4ZZ -0.00237 -0.03425 -0.00526 -0.05403 -0.01016 64 4XY 0.00259 -0.00090 -0.00082 0.02446 -0.00335 65 4XZ -0.00874 0.02630 0.01775 -0.01992 0.01589 66 4YZ -0.02859 -0.00448 -0.00835 -0.00241 -0.00240 67 8 H 1S 0.14090 0.06666 -0.04133 0.00488 0.00237 68 2S 0.03029 0.26597 0.11509 -0.10871 0.07595 69 9 H 1S 0.04254 0.21621 0.10646 -0.19044 0.03602 70 2S -0.01781 0.23716 0.09838 0.05109 -0.00268 71 10 C 1S 0.01163 -0.01610 0.00660 -0.01917 0.00703 72 2S -0.02415 0.20817 0.04252 0.06873 -0.00881 73 2PX -0.09641 -0.05410 0.00394 -0.07536 0.04792 74 2PY -0.14448 -0.46798 0.24281 0.25741 0.14578 75 2PZ 0.09595 0.06737 -0.33473 -0.12305 -0.06925 76 3S 0.04703 -0.91897 -0.01238 -0.85234 0.10009 77 3PX 0.02670 0.09340 -0.02720 0.05750 -0.01316 78 3PY 0.25004 1.28407 -0.19075 -0.59712 -0.32251 79 3PZ -0.14008 0.36796 0.93681 0.46706 0.39106 80 4XX -0.00506 0.00810 -0.01735 0.03567 -0.01173 81 4YY 0.01265 -0.04284 0.02532 -0.01336 0.01370 82 4ZZ -0.00236 0.03427 0.00528 -0.05401 0.01007 83 4XY -0.00258 -0.00088 -0.00079 -0.02443 -0.00339 84 4XZ -0.00876 -0.02630 -0.01771 -0.01993 -0.01591 85 4YZ 0.02860 -0.00456 -0.00835 0.00244 -0.00240 86 11 H 1S 0.14098 -0.06672 0.04134 0.00482 -0.00252 87 2S 0.03013 -0.26606 -0.11505 -0.10892 -0.07617 88 12 H 1S 0.04251 -0.21623 -0.10624 -0.19055 -0.03641 89 2S -0.01768 -0.23715 -0.09835 0.05096 0.00262 90 13 C 1S -0.01113 0.01583 0.05355 0.00101 -0.03456 91 2S 0.02931 0.14333 -0.20546 -0.04211 0.06855 92 2PX 0.02632 -0.05605 0.22045 0.13713 0.29724 93 2PY -0.11712 -0.14405 -0.03322 -0.00623 0.15157 94 2PZ 0.25192 0.23079 0.13096 0.06272 0.45977 95 3S -0.68949 -0.32292 0.35404 0.35609 0.09253 96 3PX 0.21098 0.18693 -0.43500 -0.56835 -0.53071 97 3PY 0.28441 0.13688 -0.43925 0.03234 0.41560 98 3PZ -0.54576 -0.40827 -0.18896 -0.13759 -1.12452 99 4XX -0.04901 0.01009 0.03377 -0.00165 -0.03264 100 4YY -0.00975 0.03581 0.01776 -0.00953 -0.03372 101 4ZZ 0.03788 0.00317 -0.01979 0.01610 0.03687 102 4XY -0.04646 -0.00464 0.00486 0.02502 -0.00634 103 4XZ 0.00212 -0.02063 -0.04953 -0.03251 0.00408 104 4YZ 0.04282 -0.00232 -0.00787 -0.01102 -0.01087 105 14 H 1S 0.01123 0.09500 0.14905 0.05646 -0.14687 106 2S -0.13778 -0.09001 -0.23497 0.20259 0.20312 107 15 C 1S -0.00584 -0.02113 0.01909 0.00538 -0.00359 108 2S -0.00602 0.07273 -0.21959 0.07156 0.00211 109 2PX -0.48933 -0.09634 -0.31258 -0.05596 0.23353 110 2PY 0.16046 0.08599 0.23388 -0.08544 -0.05137 111 2PZ 0.05566 -0.02944 0.20702 -0.62064 0.07615 112 3S 0.00475 -0.47321 1.27086 -0.33664 0.05831 113 3PX 1.27436 0.16224 0.51835 0.16359 -0.90772 114 3PY -0.52700 -0.27426 -0.75653 0.35762 -0.01309 115 3PZ -0.07835 0.18599 -0.47040 1.67739 0.04275 116 4XX -0.01150 -0.02644 -0.01026 -0.00422 -0.01912 117 4YY 0.04411 -0.00680 -0.00944 -0.02104 0.00137 118 4ZZ -0.03962 0.01797 0.03952 0.03406 0.01776 119 4XY -0.01250 0.00102 0.00211 -0.01689 -0.01055 120 4XZ -0.00210 0.01279 0.00658 0.01330 -0.02320 121 4YZ 0.00080 -0.01015 -0.00553 -0.00412 -0.00425 122 16 H 1S 0.11126 -0.22034 0.07917 -0.07599 0.03231 123 2S 0.07324 0.07436 0.23212 -0.04398 0.02139 124 17 C 1S -0.01111 -0.01581 -0.05354 0.00090 0.03457 125 2S 0.02923 -0.14336 0.20566 -0.04187 -0.06884 126 2PX 0.02615 0.05605 -0.22071 0.13766 -0.29690 127 2PY 0.11722 -0.14400 -0.03321 0.00579 0.15168 128 2PZ 0.25142 -0.23109 -0.13109 0.06335 -0.45965 129 3S -0.68904 0.32322 -0.35447 0.35629 -0.09111 130 3PX 0.21070 -0.18690 0.43574 -0.56930 0.52936 131 3PY -0.28435 0.13680 -0.43917 -0.03354 0.41529 132 3PZ -0.54496 0.40882 0.18874 -0.13919 1.12484 133 4XX -0.04902 -0.01002 -0.03377 -0.00172 0.03268 134 4YY -0.00962 -0.03580 -0.01771 -0.00965 0.03371 135 4ZZ 0.03780 -0.00322 0.01977 0.01619 -0.03690 136 4XY 0.04645 -0.00465 0.00484 -0.02498 -0.00640 137 4XZ 0.00213 0.02064 0.04954 -0.03247 -0.00411 138 4YZ -0.04286 -0.00233 -0.00788 0.01101 -0.01078 139 18 H 1S 0.01140 -0.09490 -0.14912 0.05603 0.14692 140 2S -0.13756 0.08996 0.23476 0.20329 -0.20270 141 19 O 1S -0.00037 -0.00640 -0.00847 -0.00097 0.01418 142 2S 0.17242 0.04003 -0.09300 0.05566 0.00188 143 2PX 0.12207 -0.02611 -0.12595 -0.03181 0.07966 144 2PY -0.02334 -0.09058 -0.04329 0.07776 0.06069 145 2PZ 0.13570 -0.08006 -0.13118 -0.02168 0.08127 146 3S -0.55338 0.07404 0.63684 -0.16853 -0.65753 147 3PX -0.19071 0.07132 0.20026 -0.09923 -0.36775 148 3PY 0.03494 -0.00497 0.06392 0.01544 -0.12796 149 3PZ 0.03545 0.06034 -0.02374 -0.02468 0.12763 150 4XX 0.01007 0.03234 -0.00054 -0.00502 -0.04686 151 4YY 0.05527 -0.00971 -0.03526 0.02391 0.00294 152 4ZZ 0.06209 0.01130 -0.03334 0.01201 0.03324 153 4XY 0.00928 -0.01949 -0.00917 -0.00336 -0.02126 154 4XZ -0.00159 0.00330 -0.00887 0.00686 0.01898 155 4YZ 0.00814 0.02020 -0.00969 0.00543 0.01822 156 20 C 1S 0.01608 -0.00001 0.00001 0.01421 -0.00001 157 2S 0.09704 -0.00004 0.00005 0.02208 -0.00007 158 2PX 0.01138 0.00001 0.00002 -0.11735 -0.00007 159 2PY -0.00013 -0.12312 -0.10783 -0.00001 -0.03671 160 2PZ 0.18449 -0.00003 0.00005 -0.10554 -0.00018 161 3S -0.38401 0.00013 -0.00010 -0.17099 0.00015 162 3PX -0.04719 0.00011 -0.00002 0.38672 0.00026 163 3PY 0.00017 0.20391 0.18414 -0.00018 0.22992 164 3PZ -0.52776 -0.00010 -0.00021 0.22768 0.00043 165 4XX 0.01149 -0.00004 -0.00001 0.02513 0.00001 166 4YY 0.00498 0.00000 0.00002 0.00969 -0.00002 167 4ZZ 0.02158 0.00003 0.00002 -0.00747 -0.00001 168 4XY 0.00003 0.00886 0.01923 0.00003 -0.03069 169 4XZ 0.01547 0.00001 0.00000 0.00338 -0.00002 170 4YZ -0.00002 -0.01539 0.00057 0.00000 -0.00437 171 21 H 1S 0.07731 -0.00007 0.00002 0.12932 -0.00001 172 2S -0.09660 0.00011 0.00001 0.20943 0.00022 173 22 H 1S 0.15930 0.00010 0.00011 0.02915 -0.00004 174 2S 0.33541 -0.00001 0.00007 -0.07674 -0.00024 175 23 O 1S -0.00035 0.00640 0.00847 -0.00093 -0.01418 176 2S 0.17237 -0.04016 0.09304 0.05569 -0.00201 177 2PX 0.12205 0.02603 0.12588 -0.03155 -0.07971 178 2PY 0.02311 -0.09059 -0.04335 -0.07794 0.06055 179 2PZ 0.13585 0.07994 0.13117 -0.02145 -0.08141 180 3S -0.55385 -0.07362 -0.63691 -0.17018 0.65785 181 3PX -0.19085 -0.07116 -0.20019 -0.10014 0.36774 182 3PY -0.03483 -0.00498 0.06397 -0.01517 -0.12798 183 3PZ 0.03536 -0.06045 0.02365 -0.02442 -0.12758 184 4XX 0.01003 -0.03232 0.00058 -0.00513 0.04679 185 4YY 0.05527 0.00965 0.03526 0.02393 -0.00296 186 4ZZ 0.06206 -0.01136 0.03334 0.01210 -0.03330 187 4XY -0.00929 -0.01950 -0.00916 0.00339 -0.02124 188 4XZ -0.00157 -0.00333 0.00887 0.00690 -0.01894 189 4YZ -0.00813 0.02023 -0.00968 -0.00546 0.01822 86 87 88 89 90 V V V V V Eigenvalues -- 0.76818 0.79119 0.80528 0.80981 0.82927 1 1 C 1S -0.00286 -0.00491 -0.01226 0.00364 -0.00558 2 2S -0.11243 -0.03387 -0.03362 0.09809 0.06534 3 2PX -0.10606 0.11543 0.34244 -0.07420 -0.09475 4 2PY -0.12798 0.07412 -0.03916 0.15803 0.04998 5 2PZ -0.07459 -0.14567 0.18915 -0.10382 0.00696 6 3S -0.30650 -0.02006 0.17582 -0.08468 0.17942 7 3PX 0.55390 -0.60078 -1.49350 0.40258 0.23765 8 3PY 0.03542 -0.13121 0.05878 -0.38902 0.05453 9 3PZ 0.24117 0.43212 -0.87584 0.51392 0.17513 10 4XX -0.07986 0.00606 -0.00720 0.03489 0.03079 11 4YY 0.04199 0.00525 -0.01855 -0.00955 -0.01579 12 4ZZ 0.00171 -0.02922 0.01162 -0.00571 -0.00682 13 4XY -0.00237 -0.03941 -0.03674 0.01530 0.01080 14 4XZ 0.00715 -0.06230 0.00507 -0.00846 0.00941 15 4YZ -0.00646 0.02071 0.02111 -0.00236 0.00300 16 2 C 1S -0.00953 0.01696 0.01075 -0.01065 0.00784 17 2S -0.33706 -0.04522 0.05764 0.25209 0.09122 18 2PX -0.17726 -0.07835 -0.14209 -0.11220 -0.01827 19 2PY -0.04037 -0.03705 -0.25930 -0.04568 -0.10185 20 2PZ -0.11682 -0.05003 -0.02482 -0.04489 0.14629 21 3S 1.01152 -0.18077 -0.10262 0.00124 0.09914 22 3PX 0.21643 0.24597 1.00476 0.50610 0.08917 23 3PY 0.34754 -0.20509 1.56884 0.06547 0.24100 24 3PZ 0.34751 0.09105 0.36383 0.21698 -0.39249 25 4XX 0.04902 -0.03490 0.03906 0.00862 -0.01028 26 4YY -0.03108 -0.03757 -0.01996 0.05009 0.03093 27 4ZZ -0.05294 0.07701 0.00245 -0.03622 0.00712 28 4XY -0.02772 -0.02606 0.01416 -0.00571 -0.01946 29 4XZ -0.01910 -0.01239 0.02207 0.01712 0.00874 30 4YZ -0.00162 -0.05112 0.00285 0.09144 0.06175 31 3 H 1S -0.13924 0.44470 -0.00756 -0.23890 -0.12854 32 2S 0.03547 -0.23065 -0.10408 0.48835 -0.13130 33 4 C 1S -0.00954 0.01695 -0.01078 -0.01064 0.00780 34 2S -0.33712 -0.04547 -0.05726 0.25189 0.09138 35 2PX -0.17741 -0.07826 0.14219 -0.11248 -0.01844 36 2PY 0.04031 0.03672 -0.25930 0.04593 0.10168 37 2PZ -0.11679 -0.04984 0.02482 -0.04521 0.14550 38 3S 1.01183 -0.18089 0.10277 0.00273 0.10018 39 3PX 0.21700 0.24481 -1.00473 0.50776 0.09007 40 3PY -0.34691 0.20715 1.56857 -0.06746 -0.24031 41 3PZ 0.34753 0.09011 -0.36310 0.21871 -0.38934 42 4XX 0.04898 -0.03505 -0.03903 0.00868 -0.01021 43 4YY -0.03107 -0.03759 0.02008 0.05014 0.03102 44 4ZZ -0.05294 0.07710 -0.00259 -0.03626 0.00702 45 4XY 0.02774 0.02607 0.01410 0.00567 0.01942 46 4XZ -0.01912 -0.01243 -0.02201 0.01715 0.00876 47 4YZ 0.00164 0.05109 0.00267 -0.09141 -0.06177 48 5 H 1S -0.13920 0.44493 0.00662 -0.23889 -0.12896 49 2S 0.03569 -0.23101 0.10489 0.48864 -0.12915 50 6 H 1S 0.01715 0.04359 -0.08580 0.03042 -0.00871 51 2S -0.13797 -0.11433 0.07174 -0.16020 0.05904 52 7 C 1S -0.00355 0.00257 -0.00165 0.01546 0.01364 53 2S -0.14838 -0.00735 -0.01895 0.16593 0.02479 54 2PX 0.06383 -0.09321 -0.05418 -0.16284 0.25095 55 2PY 0.03272 -0.05666 0.02156 -0.04309 0.02740 56 2PZ -0.04999 -0.04989 -0.03747 0.01056 0.00245 57 3S 0.39642 -0.32748 0.26794 -0.68281 -0.28726 58 3PX -0.29025 0.38500 0.24480 0.11620 -0.46299 59 3PY -0.25515 0.24406 -0.42398 0.38176 0.14033 60 3PZ 0.32674 0.11346 0.16953 -0.11047 -0.05225 61 4XX -0.02840 0.01161 -0.03017 0.06004 0.04248 62 4YY 0.00650 -0.02562 -0.00514 -0.01233 -0.01756 63 4ZZ 0.00734 0.00273 0.03742 -0.00931 -0.01431 64 4XY -0.04602 0.02434 -0.00256 -0.09430 0.00356 65 4XZ -0.00316 0.05378 0.03290 0.04520 -0.02091 66 4YZ -0.02798 -0.02254 0.00366 -0.00597 -0.00366 67 8 H 1S -0.20486 0.03281 -0.23936 -0.06911 0.22660 68 2S -0.25599 0.30180 0.07952 0.42598 -0.28718 69 9 H 1S -0.04393 0.11919 0.06161 0.43763 0.08823 70 2S -0.17450 -0.28115 -0.31349 -0.25763 0.28985 71 10 C 1S -0.00354 0.00258 0.00166 0.01545 0.01361 72 2S -0.14847 -0.00727 0.01915 0.16599 0.02483 73 2PX 0.06390 -0.09347 0.05433 -0.16359 0.25091 74 2PY -0.03261 0.05688 0.02163 0.04280 -0.02762 75 2PZ -0.05008 -0.04981 0.03759 0.01082 0.00274 76 3S 0.39623 -0.32791 -0.26845 -0.68290 -0.28773 77 3PX -0.29040 0.38567 -0.24548 0.11875 -0.46264 78 3PY 0.25453 -0.24569 -0.42431 -0.38025 -0.13931 79 3PZ 0.32711 0.11287 -0.17023 -0.11166 -0.05354 80 4XX -0.02839 0.01170 0.03024 0.06000 0.04248 81 4YY 0.00649 -0.02562 0.00515 -0.01233 -0.01758 82 4ZZ 0.00731 0.00267 -0.03746 -0.00927 -0.01432 83 4XY 0.04602 -0.02436 -0.00242 0.09430 -0.00353 84 4XZ -0.00314 0.05371 -0.03295 0.04530 -0.02092 85 4YZ 0.02798 0.02254 0.00362 0.00595 0.00364 86 11 H 1S -0.20464 0.03325 0.23929 -0.06943 0.22657 87 2S -0.25611 0.30237 -0.07964 0.42723 -0.28678 88 12 H 1S -0.04390 0.11923 -0.06143 0.43787 0.08821 89 2S -0.17442 -0.28091 0.31404 -0.25880 0.29002 90 13 C 1S -0.00561 0.00018 -0.03649 0.01107 -0.00189 91 2S -0.32865 -0.03644 0.06362 0.24581 0.20047 92 2PX 0.12778 0.00278 0.23651 -0.14633 -0.06011 93 2PY -0.04207 0.13601 0.45794 -0.01292 -0.04089 94 2PZ -0.15858 0.06736 -0.24417 -0.09414 -0.02466 95 3S 0.14612 0.71214 -0.29884 -0.40198 -0.39357 96 3PX -0.19211 -0.00837 -0.48741 0.12359 0.08847 97 3PY 0.19044 -0.58879 -1.19956 0.14857 0.12219 98 3PZ 0.20741 -0.08154 0.90494 0.02812 0.00626 99 4XX 0.01545 -0.01738 0.02404 0.02685 0.00784 100 4YY -0.04539 0.02208 -0.09236 0.02209 0.01810 101 4ZZ -0.02368 -0.00278 0.02776 -0.00081 -0.00474 102 4XY -0.03932 0.06483 0.02398 -0.01528 0.00277 103 4XZ 0.04297 0.01113 0.01725 -0.02403 -0.00279 104 4YZ 0.00211 -0.02240 -0.00866 -0.02155 -0.01651 105 14 H 1S 0.06652 -0.26477 -0.25259 0.08305 -0.02204 106 2S 0.05395 -0.06663 0.17835 0.02571 0.10604 107 15 C 1S -0.00285 -0.00488 0.01228 0.00362 -0.00559 108 2S -0.11253 -0.03370 0.03385 0.09804 0.06518 109 2PX -0.10627 0.11492 -0.34261 -0.07362 -0.09463 110 2PY 0.12814 -0.07417 -0.03928 -0.15777 -0.04983 111 2PZ -0.07467 -0.14629 -0.18917 -0.10348 0.00717 112 3S -0.30538 -0.02127 -0.17600 -0.08369 0.18109 113 3PX 0.55457 -0.59896 1.49461 0.39954 0.23666 114 3PY -0.03624 0.13178 0.05924 0.38774 -0.05611 115 3PZ 0.24166 0.43446 0.87615 0.51198 0.17383 116 4XX -0.07984 0.00607 0.00729 0.03492 0.03082 117 4YY 0.04199 0.00531 0.01845 -0.00957 -0.01575 118 4ZZ 0.00169 -0.02925 -0.01154 -0.00572 -0.00687 119 4XY 0.00233 0.03941 -0.03683 -0.01527 -0.01080 120 4XZ 0.00715 -0.06224 -0.00500 -0.00844 0.00942 121 4YZ 0.00651 -0.02065 0.02117 0.00239 -0.00297 122 16 H 1S 0.01721 0.04373 0.08568 0.03028 -0.00866 123 2S -0.13775 -0.11466 -0.07175 -0.15967 0.05945 124 17 C 1S -0.00562 0.00024 0.03650 0.01107 -0.00187 125 2S -0.32854 -0.03662 -0.06316 0.24569 0.20040 126 2PX 0.12762 0.00272 -0.23676 -0.14657 -0.06053 127 2PY 0.04215 -0.13514 0.45803 0.01247 0.04052 128 2PZ -0.15829 0.06764 0.24429 -0.09424 -0.02435 129 3S 0.14523 0.71394 0.29726 -0.40312 -0.39551 130 3PX -0.19130 -0.00955 0.48754 0.12491 0.09068 131 3PY -0.19033 0.58635 -1.20014 -0.14599 -0.11992 132 3PZ 0.20623 -0.08244 -0.90549 0.02857 0.00534 133 4XX 0.01541 -0.01741 -0.02398 0.02687 0.00785 134 4YY -0.04539 0.02223 0.09238 0.02196 0.01799 135 4ZZ -0.02365 -0.00281 -0.02775 -0.00075 -0.00471 136 4XY 0.03930 -0.06480 0.02406 0.01528 -0.00277 137 4XZ 0.04300 0.01103 -0.01730 -0.02402 -0.00280 138 4YZ -0.00212 0.02242 -0.00856 0.02157 0.01651 139 18 H 1S 0.06650 -0.26437 0.25310 0.08307 -0.02185 140 2S 0.05355 -0.06613 -0.17801 0.02455 0.10433 141 19 O 1S 0.01922 -0.00411 0.00009 0.00229 0.00077 142 2S -0.26090 -0.04713 -0.09225 0.03798 0.02415 143 2PX 0.18941 0.13238 -0.04475 0.01321 0.09200 144 2PY 0.16606 -0.03744 0.00347 0.07823 0.03713 145 2PZ 0.04100 -0.04340 -0.06761 -0.02857 0.05037 146 3S -0.05188 0.22935 0.09820 0.09171 0.07901 147 3PX -0.26967 0.05170 0.03304 0.08722 -0.12629 148 3PY -0.25199 0.02839 -0.11784 -0.03797 0.02453 149 3PZ -0.02084 0.05506 0.12969 0.06189 -0.10812 150 4XX -0.08578 0.01659 -0.01602 0.03289 0.05522 151 4YY -0.09052 -0.01625 -0.04659 -0.01979 -0.01466 152 4ZZ -0.04536 -0.04630 -0.01889 0.02728 -0.01911 153 4XY 0.00898 -0.01557 -0.02649 -0.01724 -0.05737 154 4XZ 0.00356 0.01653 0.02338 -0.04378 -0.01970 155 4YZ -0.00623 -0.02050 0.00718 0.03213 -0.00890 156 20 C 1S -0.04193 -0.02704 0.00002 -0.01065 -0.01493 157 2S -0.28380 0.10917 0.00019 0.46569 0.40034 158 2PX -0.02376 0.14371 0.00002 0.24603 -0.53554 159 2PY -0.00001 0.00003 -0.09059 0.00005 -0.00006 160 2PZ 0.10031 0.23297 -0.00005 0.42136 -0.45068 161 3S 0.79892 -0.07674 -0.00037 -0.77680 -0.78002 162 3PX -0.09639 -0.66407 0.00036 -0.43998 1.20685 163 3PY 0.00009 0.00001 0.21098 -0.00005 0.00012 164 3PZ -0.24391 -0.69372 0.00035 -0.96139 0.92775 165 4XX -0.04576 -0.10303 0.00009 0.01310 -0.14340 166 4YY 0.02933 -0.01062 0.00005 0.09194 0.07106 167 4ZZ -0.04564 0.08783 -0.00008 -0.04353 0.10381 168 4XY 0.00002 0.00002 -0.00380 -0.00003 -0.00003 169 4XZ -0.04298 -0.03104 0.00003 0.01878 -0.01221 170 4YZ -0.00001 0.00002 -0.00291 0.00000 0.00002 171 21 H 1S -0.44442 -0.50125 0.00046 0.00412 -0.65406 172 2S -0.06396 -0.06456 0.00002 -0.24463 1.71615 173 22 H 1S -0.29632 0.14030 -0.00022 -0.29912 0.28782 174 2S 0.15075 0.23171 0.00009 0.98106 -0.84548 175 23 O 1S 0.01922 -0.00410 -0.00009 0.00229 0.00076 176 2S -0.26095 -0.04698 0.09241 0.03795 0.02417 177 2PX 0.18945 0.13247 0.04438 0.01318 0.09204 178 2PY -0.16617 0.03749 0.00335 -0.07817 -0.03704 179 2PZ 0.04104 -0.04328 0.06761 -0.02864 0.05030 180 3S -0.05209 0.22899 -0.09829 0.09200 0.07933 181 3PX -0.26976 0.05160 -0.03284 0.08749 -0.12601 182 3PY 0.25207 -0.02844 -0.11787 0.03806 -0.02473 183 3PZ -0.02089 0.05490 -0.12983 0.06207 -0.10781 184 4XX -0.08583 0.01656 0.01607 0.03294 0.05522 185 4YY -0.09053 -0.01616 0.04663 -0.01982 -0.01462 186 4ZZ -0.04538 -0.04619 0.01897 0.02723 -0.01913 187 4XY -0.00898 0.01555 -0.02649 0.01726 0.05736 188 4XZ 0.00354 0.01648 -0.02347 -0.04375 -0.01967 189 4YZ 0.00623 0.02049 0.00712 -0.03213 0.00888 91 92 93 94 95 V V V V V Eigenvalues -- 0.83012 0.83963 0.84420 0.85294 0.85983 1 1 C 1S 0.01231 -0.02255 0.00307 0.01216 -0.02873 2 2S -0.03305 0.04831 0.05765 0.10572 0.37837 3 2PX 0.01000 -0.04714 -0.05455 -0.08525 0.00901 4 2PY 0.06788 -0.38145 0.08939 0.26033 -0.47730 5 2PZ 0.39708 0.18576 0.23443 0.06351 -0.11870 6 3S 0.03686 1.05079 -0.67445 -0.16124 -0.79291 7 3PX 0.14891 0.59950 0.67063 0.49612 0.47611 8 3PY -0.20391 1.81604 -0.64434 -0.73739 1.00340 9 3PZ -2.11603 -1.26657 -1.01602 -0.12251 0.46261 10 4XX 0.01214 0.05173 0.00835 0.00124 0.06664 11 4YY 0.02316 -0.01826 -0.00860 -0.02350 -0.10980 12 4ZZ -0.02859 -0.01490 -0.00412 0.04257 0.06368 13 4XY 0.01358 0.01839 -0.01047 0.03442 0.00789 14 4XZ -0.00894 -0.02342 0.00208 0.00164 -0.02107 15 4YZ -0.01807 -0.02078 0.01840 -0.02154 -0.00656 16 2 C 1S 0.02832 -0.01518 -0.00371 0.01087 0.00829 17 2S -0.26106 0.14694 -0.03299 -0.14817 -0.17295 18 2PX -0.05640 -0.08648 -0.00262 -0.01494 0.10221 19 2PY -0.21988 0.07533 -0.08785 -0.11521 -0.10416 20 2PZ 0.25864 -0.27562 0.08719 0.21352 0.33476 21 3S 0.34787 0.48151 -0.13616 0.62152 0.26186 22 3PX 0.62626 0.61516 0.18094 0.25896 -0.59146 23 3PY 1.14988 -0.58055 0.26308 0.19141 0.12223 24 3PZ -1.02682 1.05903 -0.53808 -0.20712 -1.02555 25 4XX -0.01492 0.06448 0.00291 0.00397 -0.01108 26 4YY -0.03002 0.01758 -0.00635 -0.01799 -0.01590 27 4ZZ 0.02711 -0.04311 -0.02019 0.01701 0.01486 28 4XY 0.01303 -0.00353 0.00218 0.04431 -0.02926 29 4XZ 0.01345 0.00349 -0.00103 -0.02414 -0.00366 30 4YZ -0.00989 0.01884 0.00150 -0.02958 -0.03352 31 3 H 1S 0.28177 -0.26776 0.02548 0.20709 0.16080 32 2S -1.05280 0.97948 -0.28195 -0.43415 -0.88742 33 4 C 1S -0.02833 0.01519 0.00370 0.01089 -0.00829 34 2S 0.26129 -0.14674 0.03255 -0.14795 0.17274 35 2PX 0.05630 0.08644 0.00273 -0.01501 -0.10234 36 2PY -0.21978 0.07551 -0.08782 0.11513 -0.10403 37 2PZ -0.25871 0.27602 -0.08717 0.21372 -0.33460 38 3S -0.34796 -0.48108 0.13682 0.62102 -0.26160 39 3PX -0.62568 -0.61471 -0.18131 0.25970 0.59157 40 3PY 1.14949 -0.58084 0.26269 -0.19162 0.12182 41 3PZ 1.02766 -1.06010 0.53807 -0.20835 1.02516 42 4XX 0.01495 -0.06449 -0.00294 0.00404 0.01109 43 4YY 0.03004 -0.01750 0.00630 -0.01802 0.01587 44 4ZZ -0.02713 0.04310 0.02019 0.01699 -0.01485 45 4XY 0.01298 -0.00357 0.00217 -0.04430 -0.02930 46 4XZ -0.01347 -0.00348 0.00105 -0.02411 0.00360 47 4YZ -0.00992 0.01867 0.00157 0.02955 -0.03342 48 5 H 1S -0.28183 0.26746 -0.02538 0.20680 -0.16043 49 2S 1.05319 -0.97980 0.28144 -0.43423 0.88681 50 6 H 1S 0.10836 -0.16441 0.00764 0.05727 -0.43537 51 2S -0.23110 0.95189 -0.23760 -0.34387 1.32899 52 7 C 1S 0.00893 -0.01847 0.00754 -0.00460 0.00554 53 2S -0.06707 0.07444 -0.06966 0.31972 0.01470 54 2PX -0.26302 0.20482 0.61581 0.34279 -0.04725 55 2PY 0.28304 0.16026 0.13220 -0.07024 -0.18573 56 2PZ 0.13799 0.25194 0.07894 0.08262 0.03178 57 3S 0.40404 -0.41703 0.50490 -0.45990 -0.11479 58 3PX 0.89064 -0.69249 -1.86270 -0.69451 0.00488 59 3PY -1.46953 -1.00344 -0.69490 0.25716 0.64099 60 3PZ -1.14237 -0.95469 -0.61426 -0.45097 0.17583 61 4XX 0.00320 -0.00772 -0.00661 0.01692 0.01123 62 4YY -0.02939 -0.01170 -0.01475 0.03589 0.01805 63 4ZZ 0.03650 -0.00189 0.03121 -0.00356 -0.02034 64 4XY -0.00739 0.00004 0.01660 0.03848 -0.00935 65 4XZ 0.02668 0.00896 -0.03553 -0.05654 0.03245 66 4YZ 0.00502 0.01879 0.00376 0.07639 0.03254 67 8 H 1S -0.03569 -0.04145 0.18672 0.14284 -0.06900 68 2S 0.43962 -0.13622 -1.15057 -0.28031 0.24507 69 9 H 1S 0.16445 -0.04828 -0.16165 -0.24726 0.08800 70 2S -0.55438 0.50239 0.96290 0.95256 -0.00345 71 10 C 1S -0.00892 0.01848 -0.00756 -0.00460 -0.00556 72 2S 0.06736 -0.07408 0.06948 0.31966 -0.01455 73 2PX 0.26284 -0.20419 -0.61547 0.34313 0.04689 74 2PY 0.28321 0.16046 0.13216 0.06994 -0.18559 75 2PZ -0.13785 -0.25166 -0.07884 0.08284 -0.03177 76 3S -0.40478 0.41630 -0.50434 -0.45966 0.11457 77 3PX -0.89022 0.69115 1.86229 -0.69556 -0.00419 78 3PY -1.47080 -1.00427 -0.69481 -0.25492 0.64105 79 3PZ 1.14127 0.95347 0.61373 -0.45247 -0.17560 80 4XX -0.00316 0.00780 0.00658 0.01692 -0.01127 81 4YY 0.02940 0.01170 0.01475 0.03592 -0.01805 82 4ZZ -0.03650 0.00188 -0.03120 -0.00360 0.02040 83 4XY -0.00732 0.00005 0.01648 -0.03845 -0.00930 84 4XZ -0.02667 -0.00907 0.03548 -0.05651 -0.03243 85 4YZ 0.00502 0.01870 0.00380 -0.07638 0.03246 86 11 H 1S 0.03567 0.04176 -0.18657 0.14282 0.06868 87 2S -0.43916 0.13542 1.14989 -0.28085 -0.24429 88 12 H 1S -0.16421 0.04816 0.16125 -0.24718 -0.08808 89 2S 0.55440 -0.50097 -0.96235 0.95288 0.00319 90 13 C 1S 0.01749 0.01023 -0.01971 0.00070 0.00187 91 2S -0.00605 0.11799 0.18351 0.37052 0.10043 92 2PX -0.28196 -0.34871 0.27938 0.02228 0.04920 93 2PY -0.17913 0.20080 -0.31065 -0.15681 -0.14903 94 2PZ 0.01470 0.21600 -0.12819 0.04423 -0.07756 95 3S -0.02650 -1.92069 0.73288 -0.94764 -0.01784 96 3PX 1.15843 2.29282 -0.89367 -0.20567 0.07357 97 3PY 0.76021 -0.80975 1.94915 0.66630 0.62395 98 3PZ 0.01599 -1.00419 0.71241 0.09356 -0.10348 99 4XX -0.01321 -0.00026 -0.00992 0.06030 -0.00738 100 4YY 0.03582 -0.03887 0.06970 0.01263 0.04290 101 4ZZ -0.00960 0.00740 -0.01003 -0.01879 -0.00755 102 4XY -0.01486 0.00520 0.00397 -0.00439 0.03154 103 4XZ -0.00846 0.00748 0.01576 -0.00254 0.00222 104 4YZ 0.00895 0.00158 0.00219 -0.00016 -0.02029 105 14 H 1S 0.13728 0.12066 -0.18462 0.10773 -0.05720 106 2S -0.31119 -1.20984 1.25531 0.45500 0.26526 107 15 C 1S -0.01229 0.02255 -0.00306 0.01215 0.02872 108 2S 0.03313 -0.04792 -0.05778 0.10580 -0.37822 109 2PX -0.01014 0.04699 0.05465 -0.08521 -0.00881 110 2PY 0.06774 -0.38143 0.08956 -0.26007 -0.47716 111 2PZ -0.39705 -0.18590 -0.23432 0.06380 0.11843 112 3S -0.03673 -1.05095 0.67420 -0.16074 0.79252 113 3PX -0.14844 -0.59882 -0.67079 0.49738 -0.47679 114 3PY -0.20416 1.81522 -0.64469 0.73618 1.00300 115 3PZ 2.11614 1.26754 1.01543 -0.12477 -0.46222 116 4XX -0.01212 -0.05166 -0.00837 0.00130 -0.06665 117 4YY -0.02317 0.01822 0.00860 -0.02353 0.10981 118 4ZZ 0.02860 0.01495 0.00414 0.04255 -0.06366 119 4XY 0.01356 0.01826 -0.01047 -0.03446 0.00783 120 4XZ 0.00895 0.02348 -0.00207 0.00155 0.02106 121 4YZ -0.01808 -0.02075 0.01839 0.02149 -0.00644 122 16 H 1S -0.10826 0.16423 -0.00764 0.05718 0.43519 123 2S 0.23057 -0.95151 0.23732 -0.34320 -1.32846 124 17 C 1S -0.01748 -0.01021 0.01968 0.00071 -0.00184 125 2S 0.00643 -0.11737 -0.18368 0.37077 -0.10081 126 2PX 0.28187 0.34836 -0.27895 0.02177 -0.04931 127 2PY -0.17896 0.20119 -0.31062 0.15655 -0.14932 128 2PZ -0.01478 -0.21604 0.12803 0.04454 0.07769 129 3S 0.02572 1.91895 -0.73276 -0.94985 0.01885 130 3PX -1.15857 -2.29230 0.89257 -0.20242 -0.07319 131 3PY 0.75949 -0.81174 1.94939 -0.66614 0.62456 132 3PZ -0.01548 1.00388 -0.71094 0.09223 0.10348 133 4XX 0.01327 0.00036 0.00991 0.06031 0.00737 134 4YY -0.03582 0.03890 -0.06973 0.01259 -0.04289 135 4ZZ 0.00961 -0.00744 0.01005 -0.01879 0.00753 136 4XY -0.01485 0.00528 0.00395 0.00440 0.03159 137 4XZ 0.00843 -0.00752 -0.01571 -0.00254 -0.00223 138 4YZ 0.00893 0.00162 0.00214 0.00018 -0.02037 139 18 H 1S -0.13716 -0.12020 0.18442 0.10786 0.05741 140 2S 0.31144 1.20995 -1.25461 0.45368 -0.26624 141 19 O 1S 0.00447 -0.00856 0.00079 -0.00416 -0.00295 142 2S 0.04549 0.03628 -0.00093 -0.11362 0.02759 143 2PX 0.04323 -0.02911 -0.00827 0.07854 -0.05326 144 2PY -0.05853 -0.08204 -0.05539 -0.08577 -0.04705 145 2PZ 0.06884 -0.08720 -0.03219 -0.09008 -0.06357 146 3S -0.25293 -0.00907 -0.12531 0.21354 0.06599 147 3PX -0.14321 0.14045 -0.04604 0.02000 0.05113 148 3PY -0.05112 0.14255 0.03372 0.10973 0.03862 149 3PZ -0.06199 0.18764 0.02443 0.14608 -0.06603 150 4XX 0.01339 0.00380 0.00518 -0.03847 0.00350 151 4YY -0.00035 -0.00165 -0.01507 -0.02938 0.00224 152 4ZZ 0.03260 0.01345 0.01236 -0.03488 0.01776 153 4XY -0.01100 0.02099 0.00355 0.03717 0.00171 154 4XZ -0.02206 0.02031 0.01001 0.01178 -0.01870 155 4YZ 0.00383 0.01696 0.00591 -0.00015 -0.00644 156 20 C 1S -0.00002 -0.00003 0.00001 -0.03745 -0.00001 157 2S 0.00011 0.00026 -0.00016 -0.12309 -0.00011 158 2PX 0.00008 -0.00018 0.00010 0.13480 0.00011 159 2PY -0.05658 0.02895 0.03054 0.00003 -0.02833 160 2PZ 0.00016 -0.00003 -0.00004 0.34750 0.00011 161 3S -0.00021 -0.00049 0.00029 0.20161 0.00023 162 3PX -0.00015 0.00038 -0.00020 -0.51087 -0.00013 163 3PY 0.12609 -0.01948 -0.03451 -0.00004 0.02847 164 3PZ -0.00028 0.00003 0.00022 -0.65747 -0.00025 165 4XX 0.00000 -0.00006 0.00005 0.01693 0.00002 166 4YY 0.00000 0.00005 -0.00004 -0.02543 -0.00003 167 4ZZ -0.00002 0.00000 -0.00001 -0.06922 -0.00003 168 4XY 0.00210 -0.00164 0.00985 0.00001 -0.00351 169 4XZ 0.00001 0.00001 -0.00001 -0.01141 0.00001 170 4YZ -0.01025 -0.03428 -0.01449 0.00001 -0.01246 171 21 H 1S -0.00003 -0.00035 0.00027 -0.10749 0.00013 172 2S -0.00008 0.00062 -0.00036 -0.49651 -0.00032 173 22 H 1S -0.00016 -0.00018 0.00002 -0.41904 -0.00011 174 2S 0.00033 0.00016 -0.00016 0.72721 0.00022 175 23 O 1S -0.00447 0.00856 -0.00079 -0.00416 0.00295 176 2S -0.04552 -0.03646 0.00089 -0.11354 -0.02766 177 2PX -0.04316 0.02923 0.00802 0.07859 0.05329 178 2PY -0.05845 -0.08204 -0.05531 0.08584 -0.04701 179 2PZ -0.06900 0.08703 0.03221 -0.09022 0.06337 180 3S 0.25321 0.00974 0.12521 0.21293 -0.06606 181 3PX 0.14326 -0.14040 0.04618 0.01979 -0.05122 182 3PY -0.05126 0.14246 0.03360 -0.10968 0.03858 183 3PZ 0.06217 -0.18754 -0.02438 0.14619 0.06628 184 4XX -0.01342 -0.00377 -0.00524 -0.03846 -0.00356 185 4YY 0.00033 0.00154 0.01511 -0.02938 -0.00225 186 4ZZ -0.03260 -0.01350 -0.01235 -0.03485 -0.01777 187 4XY -0.01101 0.02102 0.00353 -0.03718 0.00166 188 4XZ 0.02203 -0.02033 -0.00995 0.01182 0.01873 189 4YZ 0.00384 0.01695 0.00591 0.00014 -0.00642 96 97 98 99 100 V V V V V Eigenvalues -- 0.86573 0.87999 0.89807 0.91348 0.91366 1 1 C 1S 0.01436 -0.01188 -0.01235 -0.00950 -0.00395 2 2S -0.13646 0.22185 0.04575 0.00899 -0.01416 3 2PX -0.00349 0.00905 0.03695 0.05228 0.15850 4 2PY 0.21536 -0.10938 -0.25975 -0.15417 -0.06765 5 2PZ 0.00646 0.11439 -0.03924 -0.08207 -0.04768 6 3S -0.01951 -0.68418 -0.21830 0.07626 0.26045 7 3PX 0.06063 -1.43150 -0.08064 -0.05054 -1.69276 8 3PY -0.87031 0.09105 0.69275 0.44442 0.13123 9 3PZ 0.00242 -0.42686 0.55797 0.36499 0.45413 10 4XX -0.01733 0.02008 0.01215 0.02401 -0.02289 11 4YY 0.02681 -0.03404 0.01367 -0.00035 -0.02424 12 4ZZ -0.02928 0.02517 -0.02882 -0.02152 0.04918 13 4XY -0.00992 -0.02257 -0.01302 0.00432 0.04228 14 4XZ -0.00499 0.05074 -0.00074 -0.01976 0.08270 15 4YZ 0.00899 -0.00590 0.02368 0.01274 -0.02620 16 2 C 1S -0.00717 -0.02390 -0.00407 -0.00373 -0.00354 17 2S 0.12592 0.01730 -0.50245 0.16693 -0.24778 18 2PX -0.01011 -0.04075 -0.06476 -0.11569 -0.04924 19 2PY 0.07484 -0.05792 -0.21552 0.05987 -0.22406 20 2PZ -0.21619 -0.46174 0.42986 -0.32990 -0.03768 21 3S -0.23473 0.34826 1.26618 -0.55524 0.93139 22 3PX 0.02256 0.71647 0.02165 0.33919 0.28219 23 3PY -0.20496 0.42176 0.64993 -0.16341 1.01225 24 3PZ 0.58974 1.78092 -0.97032 0.36747 1.13279 25 4XX 0.01957 -0.00885 -0.06453 -0.02841 -0.03759 26 4YY 0.01457 -0.00182 -0.02054 0.02851 -0.02430 27 4ZZ -0.01815 0.00987 -0.00652 0.00985 0.05565 28 4XY -0.02452 -0.00639 -0.04912 -0.02296 -0.00725 29 4XZ 0.00811 -0.00170 0.04035 0.00600 0.00491 30 4YZ 0.01639 0.00442 -0.00508 0.05591 -0.03624 31 3 H 1S -0.13490 -0.10782 0.13861 -0.22920 0.34799 32 2S 0.57193 0.88510 -1.11118 0.60314 -0.23255 33 4 C 1S -0.00719 0.02390 -0.00405 -0.00376 0.00347 34 2S 0.12592 -0.01664 -0.50261 0.16477 0.24817 35 2PX -0.01027 0.04088 -0.06464 -0.11625 0.04839 36 2PY -0.07470 -0.05825 0.21551 -0.05787 -0.22435 37 2PZ -0.21672 0.46118 0.43020 -0.33040 0.03484 38 3S -0.23440 -0.34958 1.26613 -0.54705 -0.93367 39 3PX 0.02379 -0.71657 0.02100 0.34207 -0.27891 40 3PY 0.20413 0.42291 -0.65030 0.15462 1.01329 41 3PZ 0.59170 -1.77949 -0.97097 0.37774 -1.12936 42 4XX 0.01955 0.00890 -0.06454 -0.02873 0.03720 43 4YY 0.01459 0.00189 -0.02055 0.02835 0.02454 44 4ZZ -0.01816 -0.00989 -0.00650 0.01029 -0.05566 45 4XY 0.02450 -0.00638 0.04911 0.02299 -0.00722 46 4XZ 0.00812 0.00168 0.04040 0.00604 -0.00488 47 4YZ -0.01640 0.00435 0.00511 -0.05560 -0.03668 48 5 H 1S -0.13492 0.10755 0.13895 -0.22626 -0.34998 49 2S 0.57280 -0.88371 -1.11198 0.60147 0.23691 50 6 H 1S 0.20784 -0.10787 -0.13026 -0.10481 -0.04712 51 2S -0.72625 0.40604 0.48451 0.33147 0.20741 52 7 C 1S 0.01158 0.00283 0.01473 0.01020 -0.00759 53 2S -0.16176 0.06919 0.00100 0.02882 0.23930 54 2PX 0.15719 -0.34163 0.20929 0.39914 0.22196 55 2PY 0.10868 0.04105 0.02030 -0.02238 -0.14197 56 2PZ -0.14680 0.15610 -0.02415 0.03797 0.13121 57 3S 0.47420 -0.14220 -0.36810 -0.40567 -0.65363 58 3PX -0.30571 1.24672 -0.56283 -0.49255 -0.02696 59 3PY -0.14353 -0.10010 0.08484 0.13728 0.68919 60 3PZ 0.17946 -0.70268 0.21120 0.10747 -0.01985 61 4XX 0.00253 0.00774 0.03034 0.03051 0.00948 62 4YY -0.01869 0.00252 -0.02298 -0.01543 0.02417 63 4ZZ 0.01154 0.00381 0.00192 -0.00303 -0.01063 64 4XY 0.02531 0.00086 -0.02730 0.08813 0.03308 65 4XZ -0.00961 -0.04998 -0.01901 -0.01337 -0.10699 66 4YZ -0.05053 0.01863 -0.05652 -0.02854 0.02128 67 8 H 1S 0.14842 0.09964 0.15257 0.37468 0.19480 68 2S -0.46091 0.66943 -0.42862 -0.55913 -0.08121 69 9 H 1S 0.05365 -0.02189 0.23802 -0.16090 -0.41415 70 2S -0.04597 -0.15163 0.10500 0.47468 0.86231 71 10 C 1S 0.01158 -0.00281 0.01472 0.01010 0.00769 72 2S -0.16169 -0.06941 0.00121 0.03151 -0.24024 73 2PX 0.15721 0.34130 0.21002 0.40115 -0.21821 74 2PY -0.10871 0.04109 -0.02011 0.02379 -0.14191 75 2PZ -0.14678 -0.15634 -0.02412 0.03937 -0.13138 76 3S 0.47437 0.14238 -0.36871 -0.41259 0.65182 77 3PX -0.30549 -1.24608 -0.56462 -0.49326 0.02178 78 3PY 0.14380 -0.10083 -0.08580 -0.14363 0.68791 79 3PZ 0.17898 0.70302 0.21154 0.10665 0.02191 80 4XX 0.00253 -0.00768 0.03033 0.03057 -0.00911 81 4YY -0.01875 -0.00260 -0.02300 -0.01524 -0.02454 82 4ZZ 0.01163 -0.00380 0.00197 -0.00303 0.01054 83 4XY -0.02532 0.00084 0.02728 -0.08840 0.03237 84 4XZ -0.00973 0.05003 -0.01909 -0.01437 0.10687 85 4YZ 0.05052 0.01870 0.05649 0.02834 0.02161 86 11 H 1S 0.14859 -0.09944 0.15278 0.37595 -0.19112 87 2S -0.46108 -0.66923 -0.42972 -0.55929 0.07506 88 12 H 1S 0.05341 0.02234 0.23756 -0.16489 0.41352 89 2S -0.04562 0.15074 0.10648 0.48324 -0.85919 90 13 C 1S -0.02970 -0.00142 -0.00667 0.00704 -0.00046 91 2S 0.34698 -0.05198 -0.17869 -0.13464 -0.42808 92 2PX 0.37461 0.31529 0.10566 -0.24610 -0.10831 93 2PY -0.29231 -0.32980 0.01714 0.16828 0.16830 94 2PZ -0.19126 -0.10346 -0.10711 0.12167 0.07858 95 3S -0.87740 0.92015 0.38458 0.64902 1.16496 96 3PX -0.94833 -1.56092 -0.09377 0.58030 -0.36843 97 3PY 0.74638 0.58054 -0.26051 -0.55009 -1.14027 98 3PZ 0.50364 0.81487 0.12667 -0.27082 0.24957 99 4XX -0.00270 -0.03292 -0.00156 0.00884 -0.00424 100 4YY 0.01063 0.05975 -0.00915 0.01343 -0.04223 101 4ZZ 0.02688 0.00896 -0.01424 -0.05269 -0.02622 102 4XY 0.07945 0.01233 0.01508 -0.02642 -0.01587 103 4XZ 0.04108 0.00856 0.04797 -0.01635 -0.01510 104 4YZ -0.04779 -0.00159 -0.03899 -0.00730 0.01057 105 14 H 1S -0.37617 -0.12812 -0.15744 0.09345 0.23362 106 2S 1.40443 1.03838 0.06643 -0.78481 -0.65328 107 15 C 1S 0.01438 0.01189 -0.01235 -0.00952 0.00386 108 2S -0.13666 -0.22187 0.04565 0.00861 0.01411 109 2PX -0.00340 -0.00912 0.03709 0.05366 -0.15800 110 2PY -0.21586 -0.10955 0.25975 0.15467 -0.06645 111 2PZ 0.00653 -0.11452 -0.03922 -0.08236 0.04675 112 3S -0.01958 0.68458 -0.21796 0.07967 -0.26024 113 3PX 0.05880 1.43166 -0.08085 -0.06489 1.69286 114 3PY 0.87195 0.09163 -0.69285 -0.44550 0.12852 115 3PZ 0.00222 0.42727 0.55851 0.36837 -0.44966 116 4XX -0.01739 -0.02004 0.01213 0.02380 0.02311 117 4YY 0.02689 0.03404 0.01367 -0.00054 0.02425 118 4ZZ -0.02931 -0.02520 -0.02881 -0.02109 -0.04946 119 4XY 0.00995 -0.02256 0.01296 -0.00465 0.04222 120 4XZ -0.00491 -0.05077 -0.00069 -0.01905 -0.08278 121 4YZ -0.00896 -0.00588 -0.02365 -0.01250 -0.02631 122 16 H 1S 0.20818 0.10807 -0.13030 -0.10511 0.04593 123 2S -0.72750 -0.40648 0.48437 0.33281 -0.20460 124 17 C 1S -0.02972 0.00141 -0.00668 0.00704 0.00053 125 2S 0.34686 0.05254 -0.17879 -0.13840 0.42649 126 2PX 0.37497 -0.31516 0.10559 -0.24703 0.10605 127 2PY 0.29285 -0.32974 -0.01736 -0.16976 0.16688 128 2PZ -0.19131 0.10317 -0.10697 0.12237 -0.07755 129 3S -0.87553 -0.92115 0.38479 0.65946 -1.15873 130 3PX -0.95051 1.56049 -0.09372 0.57749 0.37357 131 3PY -0.74798 0.58087 0.26144 0.55962 -1.13540 132 3PZ 0.50475 -0.81442 0.12652 -0.26876 -0.25247 133 4XX -0.00270 0.03290 -0.00152 0.00878 0.00435 134 4YY 0.01062 -0.05970 -0.00926 0.01308 0.04227 135 4ZZ 0.02694 -0.00892 -0.01421 -0.05292 0.02577 136 4XY -0.07946 0.01230 -0.01511 0.02655 -0.01559 137 4XZ 0.04103 -0.00859 0.04794 -0.01645 0.01493 138 4YZ 0.04778 -0.00161 0.03900 0.00725 0.01069 139 18 H 1S -0.37637 0.12789 -0.15736 0.09537 -0.23256 140 2S 1.40598 -1.03758 0.06582 -0.79051 0.64621 141 19 O 1S 0.00486 -0.00105 0.00074 -0.00146 -0.00414 142 2S 0.03956 0.09149 0.06021 -0.02425 -0.12788 143 2PX -0.04216 0.07053 -0.13322 -0.02697 0.01745 144 2PY 0.03298 -0.04874 0.10085 0.09960 0.02180 145 2PZ 0.09601 0.10722 0.05637 0.03353 0.14232 146 3S -0.16968 -0.01719 -0.10445 0.08744 0.53248 147 3PX 0.01256 0.08040 0.18667 0.22748 0.18483 148 3PY -0.08376 0.01745 -0.00065 -0.14114 -0.07351 149 3PZ -0.10774 0.05156 0.05100 -0.07882 -0.12782 150 4XX 0.01185 0.03682 0.00652 0.01762 -0.01915 151 4YY 0.01555 0.02424 0.02166 -0.03721 -0.05855 152 4ZZ 0.01460 0.02274 0.02320 -0.01220 -0.02517 153 4XY -0.00099 0.01053 -0.02323 -0.00639 -0.00879 154 4XZ 0.00247 -0.02299 -0.00333 0.00284 -0.01263 155 4YZ 0.00290 -0.00477 0.02352 0.00822 -0.01035 156 20 C 1S 0.02189 0.00000 0.01832 0.00265 0.00001 157 2S -0.18866 -0.00002 0.11551 -0.34789 -0.00165 158 2PX 0.17865 -0.00008 0.25593 0.35560 0.00165 159 2PY 0.00001 -0.00300 0.00006 0.00020 -0.03320 160 2PZ 0.00188 -0.00004 0.05244 0.11638 0.00064 161 3S 0.42950 0.00003 -0.09169 1.00045 0.00460 162 3PX -0.41367 -0.00006 -0.25797 -0.82606 -0.00427 163 3PY -0.00003 -0.04924 -0.00014 -0.00005 -0.01640 164 3PZ -0.15817 0.00005 -0.17682 -0.64903 -0.00276 165 4XX 0.01851 -0.00004 0.02929 -0.02070 -0.00008 166 4YY -0.01508 -0.00001 0.04660 0.00101 -0.00007 167 4ZZ 0.01291 0.00004 -0.02035 0.00318 0.00004 168 4XY 0.00000 0.01057 -0.00002 0.00003 -0.00086 169 4XZ 0.00621 0.00000 -0.00670 0.01325 -0.00005 170 4YZ -0.00001 -0.00882 -0.00002 -0.00001 0.00983 171 21 H 1S 0.17245 -0.00020 0.30686 0.08177 0.00028 172 2S -0.51981 0.00013 -0.35354 -0.92641 -0.00439 173 22 H 1S 0.17857 0.00015 -0.05018 0.10732 0.00044 174 2S -0.01304 -0.00019 0.31451 0.26039 0.00114 175 23 O 1S 0.00487 0.00104 0.00074 -0.00149 0.00411 176 2S 0.03952 -0.09135 0.05990 -0.02530 0.12784 177 2PX -0.04211 -0.07036 -0.13326 -0.02698 -0.01798 178 2PY -0.03303 -0.04865 -0.10098 -0.09982 0.02138 179 2PZ 0.09614 -0.10709 0.05632 0.03446 -0.14165 180 3S -0.16959 0.01724 -0.10382 0.09198 -0.53173 181 3PX 0.01262 -0.08045 0.18665 0.22928 -0.18237 182 3PY 0.08385 0.01742 0.00082 0.14186 -0.07311 183 3PZ -0.10769 -0.05192 0.05096 -0.07954 0.12661 184 4XX 0.01186 -0.03676 0.00644 0.01744 0.01930 185 4YY 0.01554 -0.02420 0.02158 -0.03768 0.05843 186 4ZZ 0.01458 -0.02272 0.02311 -0.01237 0.02504 187 4XY 0.00099 0.01054 0.02323 0.00649 -0.00874 188 4XZ 0.00247 0.02294 -0.00330 0.00272 0.01271 189 4YZ -0.00289 -0.00473 -0.02349 -0.00812 -0.01037 101 102 103 104 105 V V V V V Eigenvalues -- 0.93358 0.93764 0.94214 0.96163 1.03125 1 1 C 1S -0.00013 0.00201 0.00161 -0.01098 0.00237 2 2S -0.17784 -0.14303 -0.24656 -0.62843 0.00723 3 2PX 0.03634 -0.10389 -0.09693 0.05082 -0.02411 4 2PY 0.25019 0.36498 0.16369 0.28813 -0.10725 5 2PZ -0.04288 0.02190 0.02028 -0.00836 -0.02155 6 3S 0.03356 0.63055 1.26112 1.61493 -0.11479 7 3PX 0.25837 0.32871 0.69625 -0.22016 0.42602 8 3PY -0.74047 -0.55014 -0.34376 -0.11785 -0.15838 9 3PZ 0.17089 0.06673 -0.25272 -0.02333 0.10832 10 4XX -0.01480 -0.01600 -0.00379 -0.07942 0.01281 11 4YY -0.01759 0.00749 -0.01646 0.06132 -0.01439 12 4ZZ -0.01465 -0.01371 0.01859 -0.07342 0.01148 13 4XY 0.04017 0.00160 -0.02415 -0.03116 0.00912 14 4XZ 0.03741 0.00139 -0.02284 -0.00954 0.00027 15 4YZ 0.00228 0.00343 0.00954 0.00541 0.00688 16 2 C 1S -0.01619 -0.00407 0.00380 -0.00459 -0.00615 17 2S -0.32287 -0.09647 -0.02958 -0.00457 -0.11153 18 2PX 0.12308 -0.01519 -0.01669 0.04132 -0.02020 19 2PY -0.05430 -0.07069 0.01271 -0.10539 -0.01243 20 2PZ -0.06360 0.19281 -0.00001 -0.00137 -0.01914 21 3S 0.70257 0.51680 -0.00585 -0.23576 0.34472 22 3PX 0.18035 0.10695 0.17381 -0.31028 0.19214 23 3PY 0.18011 0.04488 -0.03668 0.08117 0.11769 24 3PZ 0.15718 -0.18278 -0.02694 -0.19703 0.06515 25 4XX -0.05214 0.01257 -0.00421 -0.03936 -0.02890 26 4YY 0.00126 -0.02763 -0.00072 0.02580 0.01657 27 4ZZ -0.03040 0.00819 0.01111 -0.01795 -0.01350 28 4XY 0.11044 0.02153 0.00103 -0.08939 0.01179 29 4XZ -0.00773 -0.03031 -0.01961 0.05511 0.00996 30 4YZ -0.00695 0.00966 0.00932 -0.01616 0.01706 31 3 H 1S -0.05544 0.09460 0.04401 -0.04381 -0.07373 32 2S -0.06162 -0.30474 -0.04237 -0.10270 0.02826 33 4 C 1S -0.01619 -0.00409 -0.00379 -0.00458 -0.00628 34 2S -0.32330 -0.09639 0.02995 -0.00461 -0.11432 35 2PX 0.12292 -0.01512 0.01677 0.04128 -0.02149 36 2PY 0.05475 0.07075 0.01224 0.10524 0.01171 37 2PZ -0.06367 0.19296 -0.00151 -0.00121 -0.01884 38 3S 0.70417 0.51697 0.00336 -0.23540 0.36015 39 3PX 0.18151 0.10604 -0.17337 -0.31092 0.19568 40 3PY -0.18230 -0.04541 -0.03651 -0.08005 -0.11038 41 3PZ 0.15885 -0.18279 0.02879 -0.19749 0.06871 42 4XX -0.05219 0.01258 0.00408 -0.03933 -0.02892 43 4YY 0.00117 -0.02763 0.00090 0.02582 0.01650 44 4ZZ -0.03029 0.00814 -0.01119 -0.01798 -0.01335 45 4XY -0.11044 -0.02150 0.00094 0.08935 -0.01190 46 4XZ -0.00775 -0.03021 0.01972 0.05512 0.00947 47 4YZ 0.00703 -0.00961 0.00932 0.01617 -0.01702 48 5 H 1S -0.05485 0.09442 -0.04480 -0.04381 -0.07286 49 2S -0.06214 -0.30474 0.04479 -0.10280 0.02797 50 6 H 1S -0.00853 0.24315 0.07937 0.40412 -0.13317 51 2S -0.48927 -0.65108 -0.43397 -0.90589 0.07440 52 7 C 1S -0.00265 0.00630 -0.02904 -0.00874 0.00047 53 2S -0.51384 0.06682 0.62672 0.31006 0.42844 54 2PX 0.10069 -0.06946 -0.08932 0.13562 0.08093 55 2PY 0.09209 0.05725 -0.21689 -0.01222 -0.26375 56 2PZ -0.17218 -0.13718 0.27063 0.15718 0.31531 57 3S 0.99813 -0.19048 -1.26857 -0.73642 -1.46211 58 3PX -0.25193 0.08553 -0.03325 -0.20478 -0.16468 59 3PY -0.06807 0.13510 0.46934 0.01455 0.61586 60 3PZ 0.18210 0.04538 -0.43001 -0.05708 -0.65918 61 4XX 0.02442 0.01847 -0.05304 -0.04788 0.00379 62 4YY -0.07597 -0.01446 0.04401 0.06974 0.03775 63 4ZZ -0.03870 0.00185 0.06893 0.01179 0.01739 64 4XY -0.05011 -0.03435 -0.01490 0.00516 -0.10760 65 4XZ -0.00942 0.00690 0.02040 0.00037 0.02014 66 4YZ -0.00493 0.00486 0.01634 -0.02235 0.03603 67 8 H 1S 0.07550 0.04043 -0.53392 -0.18198 -0.40486 68 2S -0.46351 0.23702 0.98572 0.17062 1.19354 69 9 H 1S 0.18842 0.20227 -0.35423 -0.23734 -0.05349 70 2S -0.38655 -0.19205 0.76480 0.47139 0.65234 71 10 C 1S -0.00271 0.00647 0.02901 -0.00870 0.00044 72 2S -0.51232 0.06301 -0.62820 0.30922 0.42869 73 2PX 0.10098 -0.06912 0.09008 0.13580 0.08063 74 2PY -0.09139 -0.05840 -0.21652 0.01182 0.26337 75 2PZ -0.17154 -0.13878 -0.27038 0.15676 0.31555 76 3S 0.99487 -0.18266 1.27164 -0.73482 -1.46508 77 3PX -0.25190 0.08673 0.03216 -0.20559 -0.16351 78 3PY 0.06632 -0.13284 0.46990 -0.01387 -0.61479 79 3PZ 0.18112 0.04757 0.43055 -0.05603 -0.65884 80 4XX 0.02434 0.01878 0.05305 -0.04781 0.00386 81 4YY -0.07584 -0.01471 -0.04414 0.06965 0.03783 82 4ZZ -0.03858 0.00143 -0.06899 0.01172 0.01715 83 4XY 0.05008 0.03427 -0.01508 -0.00518 0.10755 84 4XZ -0.00959 0.00679 -0.02047 0.00041 0.02007 85 4YZ 0.00484 -0.00477 0.01640 0.02244 -0.03595 86 11 H 1S 0.07509 0.04357 0.53428 -0.18148 -0.40463 87 2S -0.46218 0.23202 -0.98849 0.16892 1.19352 88 12 H 1S 0.18701 0.20435 0.35344 -0.23671 -0.05366 89 2S -0.38363 -0.19686 -0.76440 0.47030 0.65236 90 13 C 1S 0.00422 0.00667 0.00075 -0.00632 0.00887 91 2S -0.24753 -0.03406 -0.00996 -0.28557 0.18401 92 2PX -0.09341 -0.18389 -0.01663 -0.03632 0.06919 93 2PY 0.04547 0.10044 -0.21333 0.16413 -0.09785 94 2PZ 0.00930 0.06445 0.03486 0.04219 -0.05624 95 3S 0.33054 0.06548 0.33253 0.58699 -0.67060 96 3PX -0.01186 0.30949 0.60315 0.24547 -0.09943 97 3PY 0.16072 -0.04985 1.16842 -0.41392 0.37567 98 3PZ 0.03376 -0.13286 -0.40690 -0.13616 0.01895 99 4XX 0.01529 0.01343 -0.02806 -0.02677 0.01152 100 4YY -0.03693 0.00036 0.03767 -0.00925 0.00950 101 4ZZ -0.00012 -0.02165 -0.00685 -0.02175 0.01454 102 4XY -0.04998 -0.03914 0.01018 -0.02306 -0.01405 103 4XZ -0.02245 -0.00617 0.02481 0.01882 -0.01499 104 4YZ 0.00480 0.00521 -0.00419 0.02203 -0.00299 105 14 H 1S 0.24336 0.14871 -0.15298 -0.03469 0.02153 106 2S -0.25534 -0.37760 0.16239 -0.42935 0.29310 107 15 C 1S -0.00013 0.00200 -0.00161 -0.01098 0.00238 108 2S -0.17817 -0.14161 0.24781 -0.62840 0.00669 109 2PX 0.03657 -0.10322 0.09762 0.05095 -0.02409 110 2PY -0.25033 -0.36414 0.16591 -0.28816 0.10718 111 2PZ -0.04295 0.02152 -0.02047 -0.00866 -0.02220 112 3S 0.03527 0.62311 -1.26654 1.61435 -0.11233 113 3PX 0.25564 0.32406 -0.69780 -0.21984 0.42196 114 3PY 0.74101 0.54859 -0.34665 0.11771 0.15555 115 3PZ 0.17123 0.06854 0.25282 -0.02248 0.11065 116 4XX -0.01487 -0.01597 0.00398 -0.07942 0.01285 117 4YY -0.01764 0.00758 0.01631 0.06140 -0.01408 118 4ZZ -0.01452 -0.01383 -0.01846 -0.07351 0.01128 119 4XY -0.04024 -0.00176 -0.02425 0.03112 -0.00919 120 4XZ 0.03751 0.00156 0.02284 -0.00954 0.00060 121 4YZ -0.00225 -0.00337 0.00958 -0.00532 -0.00678 122 16 H 1S -0.00838 0.24267 -0.08132 0.40420 -0.13252 123 2S -0.48976 -0.64871 0.43828 -0.90605 0.07392 124 17 C 1S 0.00422 0.00667 -0.00078 -0.00632 0.00887 125 2S -0.24829 -0.03417 0.01001 -0.28512 0.18633 126 2PX -0.09350 -0.18377 0.01745 -0.03618 0.06983 127 2PY -0.04545 -0.10171 -0.21276 -0.16442 0.09663 128 2PZ 0.00944 0.06424 -0.03534 0.04203 -0.05655 129 3S 0.33339 0.06428 -0.33231 0.58504 -0.68200 130 3PX -0.01238 0.30577 -0.60503 0.24492 -0.10430 131 3PY -0.16046 0.05671 1.16763 0.41528 -0.36689 132 3PZ 0.03407 -0.13056 0.40850 -0.13586 0.02026 133 4XX 0.01523 0.01355 0.02804 -0.02673 0.01160 134 4YY -0.03693 0.00016 -0.03770 -0.00926 0.00928 135 4ZZ -0.00019 -0.02160 0.00695 -0.02174 0.01483 136 4XY 0.05002 0.03920 0.01003 0.02306 0.01420 137 4XZ -0.02241 -0.00631 -0.02484 0.01881 -0.01523 138 4YZ -0.00485 -0.00521 -0.00417 -0.02201 0.00291 139 18 H 1S 0.24356 0.14961 0.15252 -0.03468 0.02210 140 2S -0.25587 -0.37859 -0.16067 -0.42924 0.29413 141 19 O 1S -0.01227 0.00198 -0.00008 0.00355 -0.00498 142 2S 0.03961 -0.13517 -0.03009 0.08954 0.06805 143 2PX -0.13782 0.09412 -0.12494 -0.12341 -0.02680 144 2PY -0.30338 0.23044 -0.00165 0.06977 -0.10545 145 2PZ 0.14784 -0.05097 -0.13338 0.07301 0.15587 146 3S 0.09923 0.00374 0.05963 -0.05383 0.00787 147 3PX 0.21318 -0.09209 0.11284 0.11604 0.15569 148 3PY 0.49309 -0.37201 0.00829 0.01637 0.23524 149 3PZ -0.12807 -0.00707 0.18873 -0.04027 -0.16991 150 4XX -0.01081 -0.04844 -0.04107 0.03228 0.02998 151 4YY 0.07743 -0.03213 -0.00405 0.01383 0.04198 152 4ZZ -0.01928 -0.07009 0.02959 0.05565 -0.01162 153 4XY -0.00022 0.03272 -0.00286 -0.06636 -0.02733 154 4XZ 0.04474 0.01765 -0.00596 -0.01085 0.01973 155 4YZ -0.02696 -0.03244 0.00282 0.03460 -0.04200 156 20 C 1S -0.00354 0.00200 -0.00001 0.02835 0.00027 157 2S -0.03958 -0.83875 0.00188 0.65754 -0.49131 158 2PX -0.01329 0.22837 -0.00042 -0.02749 0.32424 159 2PY 0.00009 -0.00013 -0.04997 -0.00008 -0.00082 160 2PZ 0.17836 -0.34823 0.00115 0.04703 -0.09448 161 3S -0.21287 2.25246 -0.00547 -1.39077 1.54654 162 3PX -0.59599 -0.06873 -0.00078 0.07844 -1.04326 163 3PY -0.00021 0.00063 0.20266 0.00020 0.00291 164 3PZ -0.05574 0.54397 -0.00195 -0.04315 0.38720 165 4XX -0.00175 -0.02419 0.00005 0.01055 -0.09564 166 4YY -0.08779 -0.06395 0.00005 0.09159 -0.08506 167 4ZZ 0.04859 0.02790 -0.00001 0.01481 0.12972 168 4XY 0.00005 -0.00014 -0.04924 -0.00004 0.00001 169 4XZ -0.08946 0.02025 -0.00011 -0.00311 -0.02725 170 4YZ 0.00002 -0.00011 -0.04312 -0.00001 0.00031 171 21 H 1S -0.18659 0.26877 -0.00081 0.01977 -0.08502 172 2S -0.14909 -0.68453 0.00108 0.44131 -0.72893 173 22 H 1S -0.00730 0.41036 -0.00103 -0.03202 0.53029 174 2S 0.14072 -1.32348 0.00395 0.38621 -1.45274 175 23 O 1S -0.01228 0.00198 0.00005 0.00354 -0.00494 176 2S 0.03932 -0.13494 0.03090 0.08959 0.07126 177 2PX -0.13786 0.09482 0.12425 -0.12346 -0.02879 178 2PY 0.30327 -0.23033 0.00020 -0.06969 0.10759 179 2PZ 0.14798 -0.05028 0.13392 0.07307 0.15562 180 3S 0.10014 0.00328 -0.05942 -0.05393 0.00107 181 3PX 0.21357 -0.09275 -0.11180 0.11621 0.15988 182 3PY -0.49282 0.37194 0.00542 -0.01659 -0.23891 183 3PZ -0.12816 -0.00810 -0.18906 -0.04044 -0.16995 184 4XX -0.01093 -0.04819 0.04134 0.03230 0.03085 185 4YY 0.07732 -0.03210 0.00434 0.01385 0.04268 186 4ZZ -0.01926 -0.07023 -0.02924 0.05563 -0.01021 187 4XY 0.00022 -0.03273 -0.00269 0.06635 0.02746 188 4XZ 0.04469 0.01770 0.00595 -0.01083 0.01945 189 4YZ 0.02700 0.03246 0.00273 -0.03461 0.04201 106 107 108 109 110 V V V V V Eigenvalues -- 1.03658 1.07405 1.10331 1.11339 1.16173 1 1 C 1S 0.00172 0.02162 -0.02792 -0.00383 0.03057 2 2S -0.08967 0.21019 -0.49689 -0.03657 0.56820 3 2PX -0.01118 -0.04702 -0.07558 0.15804 0.14044 4 2PY 0.01201 -0.12617 -0.05635 0.07389 0.01390 5 2PZ -0.09790 0.04262 -0.00013 -0.07961 -0.07814 6 3S 0.40987 -1.58807 1.47189 -0.09933 -1.76382 7 3PX -0.56245 0.11019 0.26448 0.07506 -1.02244 8 3PY 0.41591 0.28471 0.39988 -0.21930 0.17945 9 3PZ 0.34051 0.10465 -0.41126 0.35346 0.57084 10 4XX 0.00227 -0.04419 0.01832 0.01143 -0.02807 11 4YY 0.04207 0.08811 0.00280 -0.01783 0.03827 12 4ZZ -0.02622 0.00087 -0.09557 -0.01505 0.05996 13 4XY 0.01428 0.03729 0.04010 -0.00262 0.02892 14 4XZ 0.05351 -0.00579 0.05734 -0.05432 0.08144 15 4YZ -0.01754 -0.01486 0.08048 0.01651 -0.01542 16 2 C 1S -0.01916 -0.00684 0.02158 0.00426 0.03144 17 2S -0.38105 -0.18261 0.14235 0.08293 0.59785 18 2PX -0.17893 0.10528 -0.00492 -0.02042 0.14078 19 2PY 0.10038 0.00766 -0.11220 0.08434 -0.14938 20 2PZ 0.02693 0.04887 0.07640 0.12563 0.06277 21 3S 2.15562 0.33465 -0.24679 -0.05261 -0.68523 22 3PX 0.50912 -0.49903 -0.52921 -0.41851 -0.18444 23 3PY -1.04606 -0.49340 0.25019 -0.46577 0.34622 24 3PZ 0.61762 -0.69226 -0.39385 -0.69583 -0.18250 25 4XX -0.00624 -0.02706 -0.02296 0.07548 0.10843 26 4YY -0.01182 -0.00377 0.05630 0.00604 0.07632 27 4ZZ 0.03054 -0.01430 0.02954 -0.05892 -0.05966 28 4XY 0.00949 0.00206 -0.01359 0.01658 -0.00689 29 4XZ -0.07230 0.04886 -0.02525 0.01723 0.02400 30 4YZ -0.00284 0.01201 0.09956 -0.00607 -0.02714 31 3 H 1S 0.14219 -0.08862 -0.02627 -0.11227 0.03920 32 2S -0.00020 -0.26821 -0.15266 -0.06707 0.08280 33 4 C 1S 0.01911 0.00681 0.02158 -0.00433 0.03150 34 2S 0.38047 0.18229 0.14246 -0.08347 0.59839 35 2PX 0.17876 -0.10526 -0.00491 0.02048 0.14092 36 2PY 0.10047 0.00760 0.11252 0.08390 0.14926 37 2PZ -0.02711 -0.04895 0.07636 -0.12592 0.06177 38 3S -2.15363 -0.33399 -0.24891 0.05293 -0.68554 39 3PX -0.50766 0.49953 -0.52662 0.42024 -0.18868 40 3PY -1.04640 -0.49365 -0.25328 -0.46474 -0.34300 41 3PZ -0.61757 0.69239 -0.39393 0.69681 -0.17663 42 4XX 0.00611 0.02704 -0.02317 -0.07548 0.10829 43 4YY 0.01193 0.00372 0.05638 -0.00624 0.07634 44 4ZZ -0.03068 0.01430 0.02956 0.05887 -0.05922 45 4XY 0.00948 0.00201 0.01362 0.01635 0.00680 46 4XZ 0.07236 -0.04884 -0.02523 -0.01711 0.02369 47 4YZ -0.00292 0.01208 -0.09954 -0.00578 0.02708 48 5 H 1S -0.14271 0.08863 -0.02645 0.11233 0.04055 49 2S 0.00045 0.26830 -0.15313 0.06773 0.08533 50 6 H 1S 0.08607 0.17756 -0.05327 -0.03949 0.22734 51 2S -0.06430 0.08025 -0.09881 -0.11176 0.27765 52 7 C 1S -0.00422 0.00951 -0.02310 0.00090 0.00908 53 2S 0.00401 0.45034 -0.41607 0.18611 0.21637 54 2PX -0.04681 -0.02309 0.04951 0.05676 0.19238 55 2PY 0.04127 -0.06030 -0.01066 -0.07850 0.03726 56 2PZ -0.01054 0.14482 0.07461 0.10662 -0.04784 57 3S -0.33545 -1.41262 0.79761 -0.60454 -0.37553 58 3PX 0.15364 0.08153 -0.28697 -0.02935 -0.40313 59 3PY -0.13245 -0.32892 -0.20761 0.36053 -0.01554 60 3PZ 0.20530 -0.62671 0.08302 -0.19475 0.05705 61 4XX 0.01406 0.01032 -0.05220 -0.00447 0.00243 62 4YY 0.00021 0.01878 -0.04461 0.01277 0.01582 63 4ZZ -0.03038 0.02612 0.01144 0.00899 0.01518 64 4XY 0.00228 -0.00235 -0.02886 0.00332 -0.05235 65 4XZ -0.02728 0.00586 -0.06376 0.05184 -0.03993 66 4YZ -0.00991 0.00490 -0.09239 0.00817 0.00561 67 8 H 1S 0.05260 -0.08888 -0.08817 -0.15691 -0.02993 68 2S -0.12245 0.56191 -0.41932 0.48758 -0.17654 69 9 H 1S -0.02141 -0.05350 -0.09017 -0.04319 0.11143 70 2S -0.05302 0.43084 -0.03090 0.26451 0.24358 71 10 C 1S 0.00424 -0.00948 -0.02311 -0.00082 0.00912 72 2S -0.00069 -0.44991 -0.41693 -0.18446 0.21674 73 2PX 0.04733 0.02307 0.04926 -0.05693 0.19300 74 2PY 0.04304 -0.06016 0.01041 -0.07842 -0.03723 75 2PZ 0.01279 -0.14488 0.07419 -0.10680 -0.04774 76 3S 0.32446 1.41151 0.80112 0.60132 -0.37868 77 3PX -0.15436 -0.08132 -0.28593 0.03019 -0.40861 78 3PY -0.13673 -0.32969 0.20875 0.35961 0.01448 79 3PZ -0.21009 0.62648 0.08362 0.19444 0.05757 80 4XX -0.01402 -0.01027 -0.05223 0.00459 0.00249 81 4YY 0.00013 -0.01875 -0.04475 -0.01260 0.01586 82 4ZZ 0.03047 -0.02612 0.01155 -0.00897 0.01509 83 4XY 0.00298 -0.00234 0.02889 0.00339 0.05247 84 4XZ 0.02750 -0.00584 -0.06399 -0.05171 -0.03940 85 4YZ -0.01021 0.00486 0.09237 0.00791 -0.00571 86 11 H 1S -0.05544 0.08898 -0.08755 0.15704 -0.03060 87 2S 0.13134 -0.56153 -0.42073 -0.48566 -0.17731 88 12 H 1S 0.02106 0.05361 -0.09034 0.04348 0.11296 89 2S 0.05758 -0.43068 -0.03208 -0.26414 0.24468 90 13 C 1S 0.00007 0.02075 0.00297 0.00183 -0.04208 91 2S 0.32191 0.90279 0.05072 -0.05383 -0.67574 92 2PX 0.09106 0.16411 0.06549 -0.01695 0.02979 93 2PY 0.17265 0.21949 -0.02562 0.00007 0.06335 94 2PZ -0.05254 -0.06437 -0.05236 0.01822 -0.04517 95 3S -1.58857 -3.50790 -0.70027 0.20062 2.19443 96 3PX -0.73874 -1.43429 0.19326 0.42409 -0.61565 97 3PY -1.21081 -1.48931 0.20975 -0.10917 -0.63867 98 3PZ 0.22786 0.65169 -0.12457 -0.31607 0.32575 99 4XX 0.01136 0.10752 -0.08479 -0.00458 -0.06517 100 4YY -0.02994 -0.02607 0.00857 0.00151 -0.09240 101 4ZZ 0.04097 0.02377 0.07670 0.00105 0.07305 102 4XY -0.02390 -0.05884 -0.02494 0.03287 0.03186 103 4XZ -0.03469 -0.05375 -0.07416 -0.00437 0.05160 104 4YZ 0.01152 0.02965 0.03807 -0.01664 -0.00143 105 14 H 1S 0.10014 0.38789 -0.02577 -0.16344 -0.07482 106 2S 0.15693 0.59692 0.05833 -0.19480 -0.17677 107 15 C 1S -0.00169 -0.02161 -0.02792 0.00391 0.03057 108 2S 0.08988 -0.20999 -0.49674 0.03803 0.56820 109 2PX 0.01119 0.04707 -0.07600 -0.15795 0.14007 110 2PY 0.01246 -0.12611 0.05655 0.07367 -0.01356 111 2PZ 0.09770 -0.04268 0.00031 0.07974 -0.07832 112 3S -0.41109 1.58744 1.47203 0.09536 -1.76306 113 3PX 0.56435 -0.11004 0.26446 -0.07541 -1.01975 114 3PY 0.41755 0.28510 -0.39947 -0.21771 -0.18201 115 3PZ -0.33909 -0.10402 -0.41410 -0.35273 0.57449 116 4XX -0.00222 0.04416 0.01836 -0.01148 -0.02827 117 4YY -0.04211 -0.08809 0.00283 0.01780 0.03833 118 4ZZ 0.02629 -0.00082 -0.09562 0.01536 0.06016 119 4XY 0.01430 0.03734 -0.04013 -0.00255 -0.02868 120 4XZ -0.05356 0.00581 0.05749 0.05420 0.08119 121 4YZ -0.01759 -0.01487 -0.08047 0.01673 0.01584 122 16 H 1S -0.08673 -0.17765 -0.05337 0.03960 0.22767 123 2S 0.06451 -0.08020 -0.09846 0.11196 0.27832 124 17 C 1S -0.00002 -0.02075 0.00293 -0.00183 -0.04205 125 2S -0.32093 -0.90283 0.04982 0.05381 -0.67523 126 2PX -0.09072 -0.16409 0.06535 0.01681 0.02981 127 2PY 0.17307 0.21947 0.02584 0.00009 -0.06324 128 2PZ 0.05235 0.06461 -0.05223 -0.01810 -0.04550 129 3S 1.58545 3.50804 -0.69619 -0.19927 2.19115 130 3PX 0.73822 1.43427 0.19329 -0.42465 -0.61540 131 3PY -1.21227 -1.48879 -0.21220 -0.10921 0.63898 132 3PZ -0.22856 -0.65280 -0.12437 0.31643 0.32648 133 4XX -0.01126 -0.10742 -0.08493 0.00482 -0.06486 134 4YY 0.02998 0.02601 0.00865 -0.00151 -0.09240 135 4ZZ -0.04091 -0.02380 0.07665 -0.00128 0.07279 136 4XY -0.02387 -0.05886 0.02501 0.03283 -0.03181 137 4XZ 0.03461 0.05378 -0.07411 0.00461 0.05184 138 4YZ 0.01162 0.02977 -0.03817 -0.01653 0.00138 139 18 H 1S -0.10004 -0.38784 -0.02550 0.16355 -0.07471 140 2S -0.15539 -0.59685 0.05824 0.19487 -0.17649 141 19 O 1S 0.00533 0.00451 0.00973 -0.00249 0.00487 142 2S 0.45733 -0.03610 0.19962 0.13030 0.12290 143 2PX -0.29199 0.16229 0.00037 0.22044 0.16612 144 2PY -0.31227 0.08000 -0.06402 -0.30163 -0.18869 145 2PZ -0.04287 0.03203 -0.45240 0.38178 0.01649 146 3S -0.95503 0.15192 -0.56072 -0.27643 -0.29873 147 3PX 0.60730 -0.36111 0.02470 -0.33946 -0.25377 148 3PY 0.54413 -0.08257 0.10462 0.52463 0.34536 149 3PZ 0.01312 -0.07963 0.80563 -0.62500 -0.05407 150 4XX 0.12200 0.02176 0.13316 0.14728 0.05874 151 4YY 0.09701 0.01982 -0.01253 -0.02545 -0.05761 152 4ZZ 0.20904 -0.06137 0.07095 -0.01690 0.11394 153 4XY -0.01953 0.01851 -0.06020 -0.04394 -0.00179 154 4XZ -0.03982 -0.00656 -0.00822 0.07720 -0.02518 155 4YZ -0.00338 0.00001 -0.04736 0.01628 0.00132 156 20 C 1S 0.00001 0.00001 -0.02133 0.00004 -0.03508 157 2S -0.00160 0.00007 -0.21620 0.00037 -0.48604 158 2PX 0.00113 -0.00006 0.11481 -0.00028 0.03005 159 2PY 0.23756 -0.06990 0.00014 0.07747 0.00003 160 2PZ -0.00040 0.00007 0.04898 -0.00003 -0.03982 161 3S 0.00533 -0.00029 0.21341 -0.00049 0.91285 162 3PX -0.00351 -0.00001 -0.37321 0.00057 0.11694 163 3PY -0.82554 0.31665 -0.00077 -0.14829 0.00089 164 3PZ 0.00164 -0.00003 -0.57225 0.00059 0.31986 165 4XX -0.00029 0.00002 -0.13967 0.00019 -0.06224 166 4YY -0.00028 -0.00002 0.00655 -0.00003 0.00593 167 4ZZ 0.00044 0.00002 0.02720 0.00003 -0.07354 168 4XY -0.00338 0.03079 0.00014 0.15445 0.00025 169 4XZ -0.00009 -0.00005 0.12717 -0.00026 0.14267 170 4YZ -0.09058 0.04952 0.00016 0.09665 0.00009 171 21 H 1S -0.00024 -0.00003 -0.04134 -0.00002 0.04653 172 2S -0.00254 0.00011 -0.30032 0.00061 -0.19981 173 22 H 1S 0.00186 -0.00001 0.07616 0.00000 -0.09792 174 2S -0.00527 0.00014 0.22318 -0.00028 -0.38347 175 23 O 1S -0.00536 -0.00452 0.00974 0.00246 0.00483 176 2S -0.45683 0.03603 0.19917 -0.13098 0.12231 177 2PX 0.29200 -0.16241 0.00005 -0.22074 0.16531 178 2PY -0.31155 0.08007 0.06321 -0.30188 0.18852 179 2PZ 0.04425 -0.03177 -0.45388 -0.38066 0.01751 180 3S 0.95530 -0.15182 -0.56043 0.27831 -0.29612 181 3PX -0.60652 0.36118 0.02451 0.33988 -0.25112 182 3PY 0.54249 -0.08271 -0.10309 0.52509 -0.34530 183 3PZ -0.01483 0.07931 0.80812 0.62296 -0.05575 184 4XX -0.12179 -0.02187 0.13270 -0.14771 0.05826 185 4YY -0.09673 -0.01977 -0.01245 0.02556 -0.05780 186 4ZZ -0.20911 0.06137 0.07092 0.01659 0.11409 187 4XY -0.01935 0.01848 0.06010 -0.04419 0.00178 188 4XZ 0.03996 0.00657 -0.00834 -0.07714 -0.02540 189 4YZ -0.00315 0.00003 0.04745 0.01620 -0.00155 111 112 113 114 115 V V V V V Eigenvalues -- 1.17370 1.20410 1.22200 1.25962 1.30552 1 1 C 1S -0.00056 -0.00357 -0.01713 -0.01336 0.01413 2 2S -0.02263 -0.13202 -0.45870 -0.21756 0.11890 3 2PX 0.04431 0.04127 -0.11845 0.01366 -0.06375 4 2PY 0.04753 0.08936 0.20163 -0.03243 -0.37721 5 2PZ 0.03837 0.00498 0.06035 -0.05096 0.03191 6 3S -0.02206 0.02912 0.93628 0.63436 -2.44885 7 3PX -0.55009 -0.04266 0.69083 0.08710 0.19344 8 3PY -0.35424 -0.55755 -1.78942 0.76016 1.02579 9 3PZ -1.04025 -0.66455 -0.22802 0.76066 -0.10458 10 4XX 0.06606 -0.01359 0.00986 0.01925 -0.04887 11 4YY -0.02096 -0.03056 -0.16207 0.02608 0.08325 12 4ZZ -0.05805 0.01183 0.06784 -0.08407 -0.06399 13 4XY 0.07832 -0.03856 0.04407 0.01307 -0.02015 14 4XZ 0.07044 -0.07336 0.02349 -0.06170 0.02861 15 4YZ 0.11710 -0.07781 -0.02517 0.03463 0.07175 16 2 C 1S -0.01678 0.00490 0.03846 -0.02083 0.02656 17 2S -0.15459 0.05781 0.56063 -0.44587 0.51105 18 2PX -0.06691 -0.04568 -0.02291 -0.10931 0.07229 19 2PY -0.02498 -0.00302 -0.01576 -0.09268 -0.02172 20 2PZ 0.25238 0.16057 -0.09487 0.05616 0.15905 21 3S 0.21847 -0.00004 -2.61251 1.03078 -0.93659 22 3PX 1.26804 -0.16455 0.29159 0.53421 -0.44453 23 3PY 0.67033 -0.14529 1.08101 0.66022 -0.28895 24 3PZ -1.42017 -0.11913 0.04132 -0.44273 -0.78334 25 4XX 0.04157 0.01387 0.00971 -0.04981 0.08112 26 4YY -0.01132 -0.03231 0.00416 0.02415 0.02741 27 4ZZ -0.11230 0.04269 0.03229 -0.04408 -0.05222 28 4XY -0.02463 -0.16253 -0.05305 -0.03744 0.02304 29 4XZ 0.05185 0.05566 0.01509 -0.02339 -0.00027 30 4YZ -0.03468 -0.00794 -0.02801 0.02191 0.03307 31 3 H 1S -0.33682 0.06425 0.10218 -0.22228 -0.00305 32 2S -0.58662 -0.20352 0.21074 -0.40296 -0.02544 33 4 C 1S 0.01670 0.00487 -0.03845 -0.02080 -0.02657 34 2S 0.15278 0.05772 -0.56051 -0.44540 -0.51134 35 2PX 0.06618 -0.04596 0.02291 -0.10921 -0.07215 36 2PY -0.02545 0.00304 -0.01575 0.09265 -0.02149 37 2PZ -0.25195 0.16096 0.09528 0.05606 -0.15916 38 3S -0.21662 -0.00273 2.61264 1.03004 0.93739 39 3PX -1.26852 -0.15872 -0.29191 0.53305 0.44449 40 3PY 0.67173 0.14133 1.08103 -0.65965 -0.29030 41 3PZ 1.42084 -0.12226 -0.04140 -0.44216 0.78271 42 4XX -0.04191 0.01387 -0.00960 -0.04980 -0.08085 43 4YY 0.01098 -0.03233 -0.00421 0.02420 -0.02735 44 4ZZ 0.11265 0.04245 -0.03231 -0.04401 0.05185 45 4XY -0.02417 0.16273 -0.05269 0.03747 0.02312 46 4XZ -0.05175 0.05588 -0.01493 -0.02343 0.00050 47 4YZ -0.03484 0.00808 -0.02783 -0.02193 0.03333 48 5 H 1S 0.33695 0.06346 -0.10215 -0.22199 0.00274 49 2S 0.58574 -0.20481 -0.21141 -0.40244 0.02531 50 6 H 1S -0.07314 -0.12902 -0.44027 0.13798 0.36181 51 2S -0.11942 -0.25419 -0.65966 0.11249 0.66028 52 7 C 1S -0.01700 -0.04106 -0.03155 0.00916 -0.02754 53 2S -0.18476 -0.83233 -0.45411 0.22080 -0.46123 54 2PX -0.19958 0.04266 -0.04228 -0.22506 -0.07726 55 2PY -0.00365 -0.06686 0.00485 0.02784 -0.04258 56 2PZ -0.04643 0.05595 -0.09253 0.04413 0.04768 57 3S 1.06200 1.81767 2.28885 -0.94043 1.24650 58 3PX 1.47381 0.01393 -0.22704 0.49638 0.13983 59 3PY -0.28990 -0.13923 1.16852 0.09093 -0.49688 60 3PZ -0.04229 -0.42652 0.29047 0.34564 -0.07861 61 4XX -0.02252 0.03522 -0.03139 -0.04132 -0.03424 62 4YY -0.01064 -0.05295 0.00542 0.02042 -0.02937 63 4ZZ 0.01512 -0.11985 -0.02351 0.03530 0.01589 64 4XY 0.02136 0.01515 -0.03196 0.13095 -0.01563 65 4XZ -0.13885 0.05215 -0.00225 0.07389 -0.02898 66 4YZ -0.02899 0.12825 0.05787 -0.09544 -0.06856 67 8 H 1S 0.15567 -0.11645 -0.17757 0.03263 -0.18239 68 2S 0.14614 -0.18501 -0.13200 0.34358 -0.17946 69 9 H 1S -0.40727 -0.12888 -0.04194 0.01011 -0.16636 70 2S -0.39847 -0.21406 -0.16971 -0.24259 -0.33272 71 10 C 1S 0.01681 -0.04120 0.03146 0.00913 0.02759 72 2S 0.18067 -0.83416 0.45227 0.22033 0.46195 73 2PX 0.19920 0.04194 0.04219 -0.22517 0.07696 74 2PY -0.00326 0.06678 0.00489 -0.02788 -0.04263 75 2PZ 0.04680 0.05552 0.09260 0.04411 -0.04780 76 3S -1.05350 1.82706 -2.28494 -0.93915 -1.24882 77 3PX -1.47268 0.01804 0.22724 0.49609 -0.13923 78 3PY -0.28979 0.13777 1.16912 -0.09142 -0.49736 79 3PZ 0.04044 -0.42546 -0.29046 0.34593 0.07897 80 4XX 0.02266 0.03508 0.03149 -0.04130 0.03434 81 4YY 0.01038 -0.05285 -0.00561 0.02026 0.02949 82 4ZZ -0.01566 -0.12000 0.02329 0.03538 -0.01602 83 4XY 0.02109 -0.01518 -0.03208 -0.13095 -0.01592 84 4XZ 0.13913 0.05166 0.00238 0.07377 0.02914 85 4YZ -0.02940 -0.12820 0.05756 0.09543 -0.06865 86 11 H 1S -0.15591 -0.11630 0.17739 0.03242 0.18266 87 2S -0.14664 -0.18544 0.13158 0.34333 0.17991 88 12 H 1S 0.40643 -0.13031 0.04170 0.01014 0.16669 89 2S 0.39685 -0.21588 0.16891 -0.24287 0.33247 90 13 C 1S -0.00563 0.01393 0.01525 0.02204 -0.01285 91 2S -0.08845 0.17506 0.28672 0.40735 -0.48289 92 2PX 0.00510 -0.05614 0.01609 -0.10905 0.16948 93 2PY 0.01230 -0.00869 0.01590 0.11861 -0.09803 94 2PZ 0.06850 0.03627 -0.00977 0.02890 -0.08076 95 3S 0.59662 -0.44034 0.35184 -0.35955 1.37447 96 3PX -0.09907 0.06840 -0.67706 0.57212 -1.38743 97 3PY 0.21522 0.23809 1.73458 -0.55835 0.50832 98 3PZ -0.14138 -0.03198 0.32840 -0.28789 0.68414 99 4XX -0.08607 0.01688 0.05519 0.00509 -0.05748 100 4YY 0.00018 0.02535 0.01965 0.07609 -0.00798 101 4ZZ 0.07753 -0.01576 -0.01908 -0.05361 0.03055 102 4XY 0.01400 0.07066 -0.03486 -0.00654 -0.05412 103 4XZ -0.07414 -0.03572 -0.03537 -0.03214 0.03592 104 4YZ 0.02275 0.10742 0.01464 -0.13455 0.03178 105 14 H 1S -0.00410 0.09525 0.42297 -0.14906 0.21038 106 2S -0.03353 0.05416 0.60673 -0.26666 0.47747 107 15 C 1S 0.00039 -0.00361 0.01713 -0.01336 -0.01415 108 2S 0.01945 -0.13315 0.45856 -0.21772 -0.11923 109 2PX -0.04473 0.04116 0.11852 0.01344 0.06378 110 2PY 0.04720 -0.09008 0.20147 0.03272 -0.37710 111 2PZ -0.03796 0.00514 -0.06030 -0.05088 -0.03217 112 3S 0.03076 0.03234 -0.93653 0.63372 2.45034 113 3PX 0.55401 -0.04379 -0.69075 0.08789 -0.19338 114 3PY -0.35139 0.56308 -1.78894 -0.76120 1.02470 115 3PZ 1.03488 -0.66827 0.22605 0.76069 0.10632 116 4XX -0.06605 -0.01327 -0.00989 0.01915 0.04871 117 4YY 0.02057 -0.03106 0.16206 0.02610 -0.08331 118 4ZZ 0.05797 0.01182 -0.06785 -0.08405 0.06419 119 4XY 0.07855 0.03825 0.04413 -0.01303 -0.01998 120 4XZ -0.07088 -0.07298 -0.02362 -0.06163 -0.02873 121 4YZ 0.11727 0.07739 -0.02481 -0.03451 0.07189 122 16 H 1S 0.07148 -0.13031 0.44019 0.13812 -0.36167 123 2S 0.11706 -0.25620 0.65928 0.11291 -0.66019 124 17 C 1S 0.00583 0.01392 -0.01522 0.02205 0.01285 125 2S 0.09147 0.17522 -0.28619 0.40735 0.48298 126 2PX -0.00526 -0.05617 -0.01628 -0.10887 -0.16944 127 2PY 0.01274 0.00850 0.01582 -0.11850 -0.09817 128 2PZ -0.06818 0.03647 0.00996 0.02875 0.08073 129 3S -0.60712 -0.43692 -0.35247 -0.35964 -1.37463 130 3PX 0.10142 0.06685 0.67711 0.57073 1.38766 131 3PY 0.21111 -0.24233 1.73491 0.55780 0.50933 132 3PZ 0.14027 -0.03187 -0.32758 -0.28700 -0.68413 133 4XX 0.08639 0.01664 -0.05514 0.00514 0.05766 134 4YY 0.00021 0.02550 -0.01959 0.07593 0.00795 135 4ZZ -0.07783 -0.01560 0.01903 -0.05348 -0.03072 136 4XY 0.01397 -0.07062 -0.03503 0.00663 -0.05403 137 4XZ 0.07381 -0.03611 0.03528 -0.03210 -0.03581 138 4YZ 0.02244 -0.10750 0.01456 0.13463 0.03189 139 18 H 1S 0.00487 0.09608 -0.42287 -0.14870 -0.21051 140 2S 0.03467 0.05510 -0.60685 -0.26591 -0.47767 141 19 O 1S 0.00986 0.01938 -0.01155 0.00591 -0.01190 142 2S 0.15904 0.27866 -0.25528 -0.00363 -0.32862 143 2PX 0.14240 0.21737 0.05958 0.02809 -0.11424 144 2PY -0.04063 0.00652 -0.15575 -0.23867 -0.11362 145 2PZ -0.27195 0.18650 -0.01533 0.08627 0.06249 146 3S -0.74916 -0.66989 0.36823 -0.28790 0.47666 147 3PX -0.56890 -0.33968 -0.29550 -0.06290 0.06952 148 3PY 0.01397 -0.10851 0.21427 0.39070 0.25606 149 3PZ 0.46507 -0.28980 0.20866 -0.26812 -0.19737 150 4XX 0.11108 0.14811 -0.09502 0.03547 -0.10922 151 4YY 0.05211 -0.04305 -0.12870 -0.11714 -0.14715 152 4ZZ -0.02667 0.14710 -0.00430 0.12029 -0.01246 153 4XY -0.00799 -0.03515 0.00924 -0.00435 0.00477 154 4XZ 0.04782 -0.05614 0.06989 0.01368 0.11775 155 4YZ -0.04736 0.08086 -0.00795 0.02998 0.08819 156 20 C 1S 0.00005 -0.00531 -0.00002 -0.05556 -0.00003 157 2S 0.00075 -0.02700 -0.00020 -0.91423 -0.00055 158 2PX 0.00055 0.23905 0.00017 -0.19362 -0.00018 159 2PY 0.02720 -0.00005 0.02209 0.00000 0.06431 160 2PZ -0.00003 -0.08413 -0.00012 -0.06438 0.00002 161 3S -0.00032 0.52424 0.00091 1.84848 0.00054 162 3PX -0.00066 0.00353 0.00024 0.68940 0.00009 163 3PY 0.36577 -0.00103 0.45488 0.00035 0.00223 164 3PZ -0.00080 0.21512 0.00029 0.49283 -0.00001 165 4XX -0.00009 -0.04966 -0.00010 -0.02541 -0.00012 166 4YY 0.00025 0.12509 0.00015 0.01373 -0.00004 167 4ZZ 0.00002 -0.09170 -0.00010 -0.12464 0.00006 168 4XY 0.10862 -0.00020 0.00932 0.00009 -0.07086 169 4XZ -0.00003 0.12823 0.00017 0.13194 0.00010 170 4YZ 0.02354 0.00008 -0.07671 0.00005 -0.06994 171 21 H 1S 0.00020 0.16582 0.00017 -0.05636 -0.00008 172 2S -0.00045 -0.26508 -0.00015 0.01895 0.00005 173 22 H 1S 0.00021 -0.04550 -0.00012 -0.26301 0.00005 174 2S 0.00054 -0.15016 -0.00023 -0.58936 -0.00033 175 23 O 1S -0.00978 0.01941 0.01159 0.00590 0.01189 176 2S -0.15814 0.27904 0.25578 -0.00405 0.32824 177 2PX -0.14236 0.21786 -0.05920 0.02774 0.11394 178 2PY -0.04152 -0.00627 -0.15571 0.23867 -0.11322 179 2PZ 0.27189 0.18521 0.01560 0.08652 -0.06292 180 3S 0.74676 -0.67237 -0.36955 -0.28693 -0.47639 181 3PX 0.56894 -0.34206 0.29501 -0.06204 -0.06915 182 3PY 0.01615 0.10835 0.21447 -0.39073 0.25522 183 3PZ -0.46451 -0.28705 -0.20916 -0.26871 0.19837 184 4XX -0.11057 0.14833 0.09527 0.03526 0.10895 185 4YY -0.05189 -0.04293 0.12856 -0.11726 0.14695 186 4ZZ 0.02674 0.14708 0.00468 0.12030 0.01266 187 4XY -0.00781 0.03517 0.00935 0.00438 0.00488 188 4XZ -0.04802 -0.05600 -0.07005 0.01374 -0.11785 189 4YZ -0.04753 -0.08062 -0.00809 -0.03005 0.08840 116 117 118 119 120 V V V V V Eigenvalues -- 1.33185 1.37720 1.39368 1.49002 1.49422 1 1 C 1S -0.03055 -0.01336 0.02893 -0.04273 0.00973 2 2S -0.41563 -0.14767 0.56605 -0.58391 0.14718 3 2PX -0.04633 -0.01597 -0.17072 0.01516 0.11577 4 2PY -0.03089 0.07667 -0.01010 -0.07930 0.12640 5 2PZ 0.01072 0.09778 -0.00965 -0.08968 -0.07876 6 3S 1.54667 0.61995 -1.30969 1.93959 -0.06425 7 3PX 0.20191 0.01698 0.31214 -0.36810 -0.41203 8 3PY 0.13595 -0.77967 0.21111 0.66045 -0.21743 9 3PZ 0.28180 -0.84632 -0.39147 0.96819 0.33475 10 4XX -0.12746 0.06577 0.02067 -0.12996 0.07808 11 4YY -0.02120 -0.07417 0.01461 0.03116 -0.00396 12 4ZZ 0.10229 -0.01133 0.01590 0.05335 -0.04363 13 4XY -0.08294 0.00269 -0.03855 0.11987 0.12733 14 4XZ -0.04541 -0.05491 -0.04721 0.00424 0.03010 15 4YZ -0.18914 0.05140 0.01142 -0.05979 0.06244 16 2 C 1S 0.00279 0.01671 0.01815 0.01303 -0.01481 17 2S -0.01039 0.10772 0.30529 0.18846 -0.29930 18 2PX 0.02386 -0.01368 0.05691 -0.06575 0.03551 19 2PY -0.02506 -0.01179 -0.05816 -0.05676 -0.02398 20 2PZ -0.07815 0.09751 0.05288 0.06853 0.00870 21 3S -0.18457 -0.43772 -0.84592 -0.63257 1.00375 22 3PX -0.20883 -0.37098 0.42690 0.30858 -0.76823 23 3PY 0.05361 1.85389 -0.12056 0.15558 -0.04031 24 3PZ -0.03016 -0.49681 -0.19458 -0.64951 0.00413 25 4XX 0.15945 0.18469 -0.11034 0.04746 0.05252 26 4YY -0.00046 -0.01962 0.05066 0.06448 -0.01388 27 4ZZ -0.17054 -0.11941 0.06999 -0.09736 -0.04716 28 4XY -0.11015 -0.00277 -0.07449 0.10326 -0.10999 29 4XZ 0.12232 -0.02406 0.06172 -0.13012 0.04976 30 4YZ -0.16691 -0.04994 0.07178 -0.09537 0.04741 31 3 H 1S -0.04221 -0.17576 0.08850 -0.06363 -0.06920 32 2S 0.10307 -0.41914 0.03701 -0.15387 -0.13817 33 4 C 1S 0.00284 -0.01671 0.01817 0.01306 0.01471 34 2S -0.00949 -0.10780 0.30549 0.18923 0.29780 35 2PX 0.02390 0.01363 0.05687 -0.06592 -0.03522 36 2PY 0.02520 -0.01175 0.05816 0.05664 -0.02438 37 2PZ -0.07775 -0.09768 0.05277 0.06853 -0.00894 38 3S -0.18595 0.43769 -0.84700 -0.63556 -0.99890 39 3PX -0.20948 0.37012 0.42684 0.31173 0.76688 40 3PY -0.05541 1.85356 0.12176 -0.15449 -0.03992 41 3PZ -0.03163 0.49763 -0.19478 -0.65046 -0.00147 42 4XX 0.15989 -0.18443 -0.11047 0.04710 -0.05271 43 4YY -0.00054 0.01965 0.05076 0.06446 0.01363 44 4ZZ -0.17075 0.11911 0.06997 -0.09700 0.04749 45 4XY 0.11017 -0.00286 0.07442 -0.10369 -0.10952 46 4XZ 0.12223 0.02419 0.06185 -0.13039 -0.04927 47 4YZ 0.16703 -0.04974 -0.07189 0.09553 0.04714 48 5 H 1S -0.04239 0.17577 0.08864 -0.06355 0.06926 49 2S 0.10251 0.41930 0.03736 -0.15348 0.13854 50 6 H 1S -0.15017 -0.19413 0.19807 -0.09505 -0.00480 51 2S -0.07916 -0.26268 0.26683 0.05954 -0.13751 52 7 C 1S 0.03139 -0.00298 -0.02714 0.02528 0.00210 53 2S 0.28567 -0.01384 -0.25497 0.17769 0.10697 54 2PX -0.05697 -0.08854 -0.09208 0.02839 -0.01425 55 2PY 0.02504 0.01443 0.00159 -0.00114 0.01158 56 2PZ -0.04129 -0.03530 -0.05510 0.15302 -0.02103 57 3S -1.11682 0.56394 1.11239 -1.51987 -0.32096 58 3PX 0.04819 0.71642 0.10455 -0.06777 0.26104 59 3PY 0.30169 -0.01463 -0.31249 0.42154 0.08135 60 3PZ 0.26683 -0.13608 -0.19136 0.35501 0.02698 61 4XX 0.11375 -0.00818 -0.03920 -0.02661 -0.00811 62 4YY 0.03709 0.00285 -0.02744 0.01642 0.00532 63 4ZZ -0.10260 0.01066 0.00935 0.01562 -0.00006 64 4XY 0.04505 0.00240 -0.00488 -0.04874 0.02118 65 4XZ 0.05164 -0.05225 -0.04906 -0.05658 -0.02850 66 4YZ 0.16496 0.00780 0.02362 -0.09070 -0.01291 67 8 H 1S 0.18008 0.11207 -0.08312 0.12616 0.05474 68 2S 0.11039 0.15273 -0.08983 0.05957 0.12383 69 9 H 1S 0.18850 -0.14930 -0.05361 0.11234 0.00948 70 2S 0.00972 -0.17752 -0.20540 0.16580 -0.01570 71 10 C 1S 0.03132 0.00305 -0.02712 0.02530 -0.00219 72 2S 0.28475 0.01475 -0.25479 0.17750 -0.10756 73 2PX -0.05733 0.08846 -0.09193 0.02848 0.01416 74 2PY -0.02497 0.01434 -0.00154 0.00110 0.01152 75 2PZ -0.04121 0.03531 -0.05505 0.15307 0.02039 76 3S -1.11361 -0.56690 1.11152 -1.51914 0.32690 77 3PX 0.04992 -0.71625 0.10359 -0.06884 -0.26079 78 3PY -0.30113 -0.01536 0.31236 -0.42152 0.08308 79 3PZ 0.26587 0.13677 -0.19117 0.35471 -0.02838 80 4XX 0.11368 0.00831 -0.03921 -0.02659 0.00816 81 4YY 0.03720 -0.00276 -0.02740 0.01633 -0.00532 82 4ZZ -0.10277 -0.01074 0.00935 0.01573 -0.00001 83 4XY -0.04503 0.00232 0.00492 0.04882 0.02094 84 4XZ 0.05144 0.05229 -0.04894 -0.05641 0.02884 85 4YZ -0.16471 0.00773 -0.02367 0.09055 -0.01330 86 11 H 1S 0.17987 -0.11181 -0.08327 0.12597 -0.05525 87 2S 0.11082 -0.15231 -0.08975 0.05913 -0.12389 88 12 H 1S 0.18796 0.14958 -0.05339 0.11238 -0.00994 89 2S 0.00887 0.17769 -0.20506 0.16595 0.01503 90 13 C 1S 0.00002 0.01695 0.00490 0.00621 0.01506 91 2S -0.01913 0.26475 0.11772 0.15411 0.24848 92 2PX 0.05977 0.00372 -0.06038 -0.08268 -0.06957 93 2PY -0.02439 -0.00395 0.00254 0.09752 0.01944 94 2PZ -0.01183 0.04036 -0.02160 -0.13199 -0.00097 95 3S -0.37159 -0.47448 -0.18497 0.09011 -1.12090 96 3PX 0.09146 0.25645 0.08072 0.44190 0.56652 97 3PY 0.16885 0.60731 -0.02373 -0.58299 -1.08906 98 3PZ -0.10312 0.00458 -0.01800 -0.20520 -0.24573 99 4XX 0.11839 0.04607 -0.01686 -0.02001 -0.03159 100 4YY 0.00217 0.01600 0.00892 0.03505 -0.01155 101 4ZZ -0.12519 -0.03118 0.00944 -0.02354 0.05210 102 4XY -0.03431 0.02253 0.12910 0.18461 0.02656 103 4XZ 0.08690 -0.01552 -0.01036 -0.11423 -0.09269 104 4YZ 0.03030 0.01173 0.20271 0.37930 -0.02042 105 14 H 1S -0.01304 0.10849 0.02298 -0.21251 -0.17176 106 2S 0.02273 0.14469 -0.01669 -0.30234 -0.33246 107 15 C 1S -0.03056 0.01330 0.02895 -0.04275 -0.00953 108 2S -0.41582 0.14668 0.56635 -0.58423 -0.14430 109 2PX -0.04647 0.01604 -0.17071 0.01464 -0.11583 110 2PY 0.03138 0.07680 0.01008 0.07983 0.12596 111 2PZ 0.01086 -0.09768 -0.00972 -0.08927 0.07913 112 3S 1.54456 -0.61666 -1.31152 1.93826 0.05465 113 3PX 0.20219 -0.01704 0.31216 -0.36654 0.41376 114 3PY -0.13710 -0.78059 -0.21064 -0.66133 -0.21447 115 3PZ 0.27996 0.84659 -0.39046 0.96680 -0.33819 116 4XX -0.12741 -0.06590 0.02051 -0.13039 -0.07768 117 4YY -0.02131 0.07410 0.01470 0.03108 0.00390 118 4ZZ 0.10226 0.01145 0.01596 0.05376 0.04351 119 4XY 0.08291 0.00262 0.03863 -0.11927 0.12786 120 4XZ -0.04536 0.05497 -0.04717 0.00395 -0.03013 121 4YZ 0.18878 0.05163 -0.01136 0.06018 0.06220 122 16 H 1S -0.14981 0.19384 0.19816 -0.09504 0.00543 123 2S -0.07846 0.26252 0.26694 0.06002 0.13732 124 17 C 1S 0.00004 -0.01696 0.00487 0.00610 -0.01509 125 2S -0.01909 -0.26495 0.11710 0.15239 -0.24914 126 2PX 0.06001 -0.00353 -0.06036 -0.08229 0.06979 127 2PY 0.02461 -0.00390 -0.00256 -0.09741 0.01979 128 2PZ -0.01190 -0.04033 -0.02162 -0.13200 0.00148 129 3S -0.37220 0.47435 -0.18235 0.09841 1.12114 130 3PX 0.09009 -0.25650 0.07976 0.43809 -0.56825 131 3PY -0.16983 0.60720 0.02361 0.57760 -1.09133 132 3PZ -0.10237 -0.00434 -0.01769 -0.20341 0.24588 133 4XX 0.11829 -0.04595 -0.01684 -0.01979 0.03161 134 4YY 0.00222 -0.01602 0.00913 0.03552 0.01143 135 4ZZ -0.12511 0.03107 0.00919 -0.02430 -0.05197 136 4XY 0.03435 0.02276 -0.12908 -0.18443 0.02714 137 4XZ 0.08688 0.01564 -0.01034 -0.11373 0.09322 138 4YZ -0.03027 0.01201 -0.20270 -0.37935 -0.01897 139 18 H 1S -0.01258 -0.10860 0.02292 -0.21175 0.17260 140 2S 0.02372 -0.14470 -0.01670 -0.30072 0.33358 141 19 O 1S 0.00400 0.01453 0.00701 -0.02294 -0.01321 142 2S -0.00644 0.18878 -0.04988 -0.28137 -0.13665 143 2PX -0.13945 -0.34721 -0.36521 0.05033 0.05716 144 2PY -0.06203 0.19743 0.08264 -0.05369 -0.03561 145 2PZ -0.16469 0.26810 0.05011 0.06338 0.09968 146 3S -0.16610 -0.62910 -0.26948 1.05853 0.66972 147 3PX 0.28189 1.10873 1.15280 -0.04151 0.06138 148 3PY 0.06284 -0.76030 -0.48163 0.31354 0.07313 149 3PZ 0.35950 -0.92817 -0.37081 -0.13654 -0.43439 150 4XX -0.07911 0.05786 0.00864 -0.11244 -0.17885 151 4YY -0.03747 0.15920 -0.06009 -0.02287 -0.00823 152 4ZZ 0.12630 -0.05953 0.04106 -0.10163 0.07292 153 4XY -0.08927 -0.08374 -0.10223 0.09232 0.26986 154 4XZ -0.09323 0.06223 0.05347 0.01436 0.05064 155 4YZ -0.11404 0.07412 0.00418 -0.03097 0.21268 156 20 C 1S -0.01079 0.00000 -0.06366 -0.00360 0.00001 157 2S -0.27868 -0.00004 -0.94923 0.06503 -0.00020 158 2PX -0.03912 -0.00004 -0.01530 -0.08650 0.00018 159 2PY 0.00000 -0.23193 -0.00011 -0.00011 -0.04777 160 2PZ 0.00078 -0.00004 0.01152 -0.00602 0.00010 161 3S 0.47620 -0.00023 3.36344 -0.53728 0.00107 162 3PX -0.11733 0.00052 0.18552 0.27819 -0.00064 163 3PY 0.00012 -1.32429 -0.00047 -0.00017 -0.09407 164 3PZ -0.23761 0.00044 -0.63685 0.42169 -0.00103 165 4XX -0.13968 0.00005 -0.08266 0.06901 -0.00008 166 4YY 0.03975 -0.00001 0.04807 -0.09614 0.00006 167 4ZZ 0.06356 -0.00006 0.02868 -0.00668 0.00007 168 4XY 0.00004 -0.12500 -0.00004 -0.00068 -0.37638 169 4XZ 0.05787 0.00003 -0.05600 -0.04443 0.00007 170 4YZ 0.00000 0.17189 0.00011 -0.00073 -0.39146 171 21 H 1S -0.07860 0.00009 -0.34312 0.09949 -0.00024 172 2S -0.06440 0.00024 -0.43817 0.25297 -0.00057 173 22 H 1S 0.08356 -0.00001 -0.27500 -0.04372 0.00011 174 2S -0.14031 -0.00026 -0.22301 -0.11161 0.00028 175 23 O 1S 0.00395 -0.01452 0.00700 -0.02287 0.01333 176 2S -0.00742 -0.18859 -0.05004 -0.28056 0.13812 177 2PX -0.13979 0.34735 -0.36485 0.05011 -0.05728 178 2PY 0.06212 0.19766 -0.08247 0.05357 -0.03578 179 2PZ -0.16442 -0.26806 0.04993 0.06300 -0.10002 180 3S -0.16425 0.62836 -0.26914 1.05514 -0.67531 181 3PX 0.28268 -1.10936 1.15157 -0.04194 -0.06177 182 3PY -0.06293 -0.76088 0.48115 -0.31329 0.07436 183 3PZ 0.35862 0.92815 -0.37013 -0.13478 0.43527 184 4XX -0.07933 -0.05783 0.00859 -0.11164 0.17928 185 4YY -0.03783 -0.15915 -0.06020 -0.02279 0.00870 186 4ZZ 0.12606 0.05960 0.04112 -0.10185 -0.07258 187 4XY 0.08933 -0.08374 0.10216 -0.09139 0.27032 188 4XZ -0.09295 -0.06241 0.05347 0.01410 -0.05085 189 4YZ 0.11386 0.07415 -0.00415 0.03169 0.21260 121 122 123 124 125 V V V V V Eigenvalues -- 1.53748 1.58191 1.58974 1.63604 1.64052 1 1 C 1S 0.02749 0.06376 0.00084 -0.03853 0.00422 2 2S 0.28563 0.71360 -0.08116 -0.40393 0.26068 3 2PX 0.01805 0.05139 0.01163 -0.07627 0.03605 4 2PY -0.04893 -0.00113 -0.00537 0.07145 0.05523 5 2PZ 0.00500 -0.05370 0.00272 -0.01171 0.02886 6 3S -1.01530 -2.83637 -0.62329 1.62898 0.41667 7 3PX -0.35388 0.83812 -0.29881 0.35984 0.00325 8 3PY 0.34028 -0.02152 -0.49393 -0.55303 0.54296 9 3PZ -0.22364 0.59774 -0.52662 -0.05327 0.27259 10 4XX 0.04946 -0.01778 -0.17254 0.06547 -0.18389 11 4YY 0.04140 0.02388 -0.01752 -0.05548 0.04395 12 4ZZ -0.06347 0.04949 0.17943 -0.03410 0.15593 13 4XY 0.01879 -0.16533 -0.13347 -0.12254 0.08632 14 4XZ 0.04005 -0.13708 -0.14179 -0.14305 0.00404 15 4YZ -0.00568 0.01852 -0.26007 0.08744 -0.20287 16 2 C 1S 0.01495 -0.07386 -0.03410 0.03614 0.00992 17 2S 0.31608 -0.89530 -0.37540 0.64000 0.05834 18 2PX -0.05524 0.05666 -0.03624 0.08365 -0.01321 19 2PY -0.06365 0.04093 -0.05837 -0.06832 0.03079 20 2PZ 0.18071 0.00392 0.11743 0.13091 0.10138 21 3S -0.66559 3.49890 1.05563 -1.33255 0.40275 22 3PX 0.47450 -0.04839 0.77817 -0.01891 -0.44199 23 3PY 0.03997 0.98528 -0.20225 -0.20725 -0.20713 24 3PZ -0.66288 0.50230 -1.19360 -0.28064 -0.24401 25 4XX 0.15732 0.05456 -0.09141 -0.00370 0.04796 26 4YY 0.04672 -0.07307 0.03906 0.07479 -0.00904 27 4ZZ -0.20516 -0.03107 -0.00372 -0.05085 -0.00423 28 4XY 0.10263 0.02586 0.13481 0.04561 -0.00832 29 4XZ 0.04261 -0.04700 -0.00843 -0.03602 0.00848 30 4YZ -0.18993 0.03687 0.15730 0.04538 -0.01295 31 3 H 1S -0.01713 -0.33706 -0.27281 0.18086 -0.06018 32 2S -0.20701 -0.31750 -0.45628 0.07240 -0.13312 33 4 C 1S 0.01489 -0.07385 0.03423 0.03612 -0.01007 34 2S 0.31551 -0.89522 0.37701 0.64005 -0.06179 35 2PX -0.05526 0.05679 0.03595 0.08369 0.01275 36 2PY 0.06374 -0.04094 -0.05828 0.06840 0.02999 37 2PZ 0.18074 0.00359 -0.11733 0.13025 -0.10218 38 3S -0.66417 3.49910 -1.06216 -1.33603 -0.39756 39 3PX 0.47528 -0.04978 -0.77679 -0.01658 0.44076 40 3PY -0.03996 -0.98513 -0.20116 0.20599 -0.20683 41 3PZ -0.66396 0.50493 1.19219 -0.27838 0.24518 42 4XX 0.15727 0.05461 0.09143 -0.00387 -0.04835 43 4YY 0.04659 -0.07311 -0.03895 0.07481 0.00911 44 4ZZ -0.20508 -0.03103 0.00365 -0.05087 0.00447 45 4XY -0.10265 -0.02550 0.13488 -0.04552 -0.00803 46 4XZ 0.04240 -0.04707 0.00858 -0.03600 -0.00861 47 4YZ 0.18985 -0.03679 0.15734 -0.04523 -0.01250 48 5 H 1S -0.01743 -0.33654 0.27334 0.18146 0.05941 49 2S -0.20739 -0.31658 0.45676 0.07352 0.13299 50 6 H 1S 0.18537 0.30949 -0.04726 -0.27947 0.06459 51 2S 0.21396 0.18711 -0.12479 -0.33496 0.13391 52 7 C 1S -0.04545 -0.00344 -0.04145 0.01425 0.03490 53 2S -0.66495 0.00993 -0.54502 0.17166 0.51581 54 2PX 0.08383 0.04941 -0.03745 0.10077 -0.16298 55 2PY -0.10228 0.03900 0.03996 0.00712 0.04718 56 2PZ 0.10591 -0.03092 0.00888 0.04672 -0.07817 57 3S 1.45067 0.30052 2.28022 -0.60084 -1.79646 58 3PX -0.14053 -0.14454 0.57479 -0.61698 0.87466 59 3PY -0.18356 -0.16714 0.57162 0.23402 -0.41657 60 3PZ -0.35676 -0.09737 -0.08500 0.01000 0.36845 61 4XX 0.00798 -0.03612 0.01801 -0.09295 0.01458 62 4YY -0.04890 -0.05035 0.03110 -0.01350 0.02545 63 4ZZ -0.01712 0.10178 -0.07264 0.11413 -0.03107 64 4XY 0.03032 0.11337 0.03605 0.37403 -0.06578 65 4XZ 0.05252 0.18976 0.02471 0.26571 -0.16539 66 4YZ -0.07868 0.01814 0.15632 -0.06780 0.06200 67 8 H 1S -0.16170 -0.02046 -0.05980 -0.06817 0.28675 68 2S -0.26988 -0.03439 0.03561 -0.11784 0.28137 69 9 H 1S -0.18817 -0.07745 -0.26362 0.17737 0.09257 70 2S -0.01971 0.00162 -0.25855 0.31903 -0.24954 71 10 C 1S -0.04558 -0.00344 0.04139 0.01410 -0.03487 72 2S -0.66660 0.01005 0.54400 0.16928 -0.51530 73 2PX 0.08393 0.04967 0.03744 0.10171 0.16210 74 2PY 0.10221 -0.03889 0.04023 -0.00681 0.04690 75 2PZ 0.10611 -0.03086 -0.00861 0.04715 0.07780 76 3S 1.45701 0.29909 -2.27878 -0.59283 1.79608 77 3PX -0.14102 -0.14688 -0.57427 -0.62227 -0.87065 78 3PY 0.18205 0.16753 0.57131 -0.23578 -0.41550 79 3PZ -0.35720 -0.09745 0.08500 0.00781 -0.36750 80 4XX 0.00796 -0.03616 -0.01792 -0.09294 -0.01412 81 4YY -0.04898 -0.05043 -0.03121 -0.01387 -0.02528 82 4ZZ -0.01714 0.10187 0.07258 0.11447 0.03048 83 4XY -0.03038 -0.11346 0.03672 -0.37456 -0.06389 84 4XZ 0.05263 0.18977 -0.02530 0.26635 0.16364 85 4YZ 0.07851 -0.01784 0.15660 0.06828 0.06137 86 11 H 1S -0.16232 -0.02076 0.05970 -0.06974 -0.28603 87 2S -0.27017 -0.03500 -0.03563 -0.11939 -0.28027 88 12 H 1S -0.18863 -0.07704 0.26330 0.17709 -0.09296 89 2S -0.01980 0.00235 0.25836 0.32060 0.24763 90 13 C 1S 0.00609 -0.00419 -0.01556 -0.00192 0.01951 91 2S 0.28760 -0.01605 -0.30574 -0.31422 0.34182 92 2PX -0.15700 -0.11095 0.10623 0.16423 -0.06875 93 2PY 0.06787 -0.02536 0.02301 -0.11621 -0.05863 94 2PZ 0.07557 -0.03206 0.06420 -0.12879 0.09978 95 3S 0.18346 0.23336 1.65743 -0.55117 -2.18525 96 3PX 0.33372 -0.27721 -0.83838 -0.31516 1.15242 97 3PY -0.49992 0.07084 0.76722 0.83399 -1.50201 98 3PZ -0.05675 0.05397 0.27396 0.21146 -0.67751 99 4XX -0.11227 -0.05831 0.12190 -0.05655 0.21649 100 4YY 0.05570 -0.01162 0.00847 -0.01756 -0.03909 101 4ZZ 0.03393 0.07581 -0.13067 0.08992 -0.18822 102 4XY 0.01449 0.15838 0.01834 -0.07748 0.00631 103 4XZ -0.08938 0.11539 0.13927 -0.05774 0.10179 104 4YZ -0.17136 0.17422 0.06827 0.04580 0.01716 105 14 H 1S -0.05890 0.13845 0.10705 0.15579 -0.27895 106 2S -0.25594 0.09075 0.27308 0.38062 -0.56179 107 15 C 1S 0.02747 0.06376 -0.00089 -0.03855 -0.00414 108 2S 0.28499 0.71354 0.08046 -0.40515 -0.25978 109 2PX 0.01802 0.05138 -0.01166 -0.07652 -0.03591 110 2PY 0.04899 0.00127 -0.00529 -0.07112 0.05560 111 2PZ 0.00498 -0.05390 -0.00258 -0.01189 -0.02884 112 3S -1.01609 -2.83551 0.62601 1.62663 -0.42001 113 3PX -0.35410 0.83837 0.29650 0.35990 -0.00600 114 3PY -0.33882 0.02015 -0.49459 0.55577 0.53951 115 3PZ -0.22495 0.59895 0.52530 -0.05427 -0.27174 116 4XX 0.04946 -0.01734 0.17268 0.06651 0.18316 117 4YY 0.04124 0.02404 0.01778 -0.05550 -0.04337 118 4ZZ -0.06339 0.04892 -0.17989 -0.03520 -0.15574 119 4XY -0.01865 0.16516 -0.13402 0.12301 0.08509 120 4XZ 0.03998 -0.13663 0.14216 -0.14285 -0.00298 121 4YZ 0.00587 -0.01921 -0.25983 -0.08886 -0.20231 122 16 H 1S 0.18520 0.30967 0.04701 -0.27977 -0.06353 123 2S 0.21356 0.18748 0.12482 -0.33554 -0.13236 124 17 C 1S 0.00606 -0.00417 0.01558 -0.00204 -0.01951 125 2S 0.28691 -0.01572 0.30644 -0.31610 -0.34060 126 2PX -0.15675 -0.11113 -0.10648 0.16452 0.06827 127 2PY -0.06800 0.02539 0.02280 0.11603 -0.05934 128 2PZ 0.07549 -0.03230 -0.06396 -0.12933 -0.09923 129 3S 0.18750 0.23119 -1.65704 -0.53936 2.18848 130 3PX 0.33138 -0.27620 0.83946 -0.32105 -1.15027 131 3PY 0.49733 -0.06975 0.76902 -0.84225 -1.49764 132 3PZ -0.05546 0.05384 -0.27378 0.21483 0.67523 133 4XX -0.11234 -0.05878 -0.12191 -0.05788 -0.21584 134 4YY 0.05552 -0.01146 -0.00836 -0.01728 0.03900 135 4ZZ 0.03417 0.07613 0.13048 0.09102 0.18764 136 4XY -0.01445 -0.15841 0.01830 0.07757 0.00622 137 4XZ -0.08939 0.11489 -0.13965 -0.05834 -0.10165 138 4YZ 0.17130 -0.17413 0.06843 -0.04578 0.01740 139 18 H 1S -0.05842 0.13831 -0.10743 0.15726 0.27761 140 2S -0.25495 0.09047 -0.27396 0.38363 0.55952 141 19 O 1S -0.01427 0.02136 0.02086 -0.01387 -0.02299 142 2S -0.10082 0.24039 0.33469 -0.12009 -0.55545 143 2PX -0.03175 0.07252 0.06241 -0.02226 -0.10045 144 2PY 0.06423 -0.06897 0.02619 0.01984 -0.12498 145 2PZ 0.03750 -0.16219 -0.00447 0.07433 -0.06173 146 3S 0.52303 -0.98027 -1.03601 0.50547 1.26221 147 3PX 0.40220 -0.71875 -0.38835 0.27071 0.22248 148 3PY -0.13176 0.25440 -0.09269 -0.04515 0.38472 149 3PZ -0.09297 0.67024 0.00569 -0.23902 0.03547 150 4XX -0.25274 0.05729 0.10130 -0.05559 -0.08593 151 4YY 0.11509 0.16791 0.08129 -0.03182 -0.21824 152 4ZZ 0.01368 -0.02778 0.06376 -0.03785 -0.05799 153 4XY 0.00859 0.01781 0.10162 0.00385 -0.08157 154 4XZ -0.16640 -0.10474 -0.07947 0.01670 0.20945 155 4YZ -0.16989 -0.02012 0.14658 -0.03528 -0.04575 156 20 C 1S -0.02014 0.03856 -0.00003 -0.01701 -0.00002 157 2S -0.06908 0.35107 -0.00023 -0.13361 -0.00066 158 2PX 0.05998 0.03583 -0.00009 -0.00619 0.00002 159 2PY 0.00003 0.00000 0.00097 0.00031 0.10639 160 2PZ 0.06427 0.11552 -0.00002 -0.01976 -0.00004 161 3S 0.58287 -1.60991 0.00075 0.59297 0.00267 162 3PX 0.09317 -0.50271 0.00056 0.18503 0.00007 163 3PY 0.00000 -0.00012 -0.00413 0.00062 0.19311 164 3PZ -0.33692 -0.29595 0.00035 0.17583 -0.00141 165 4XX -0.09381 -0.01581 0.00003 0.00169 0.00005 166 4YY -0.03758 -0.01951 -0.00014 -0.03517 0.00028 167 4ZZ 0.09419 0.01854 0.00010 0.02849 -0.00028 168 4XY 0.00007 0.00005 -0.10080 -0.00004 0.00836 169 4XZ -0.17108 -0.05368 -0.00006 -0.02197 -0.00001 170 4YZ 0.00006 0.00006 -0.11022 -0.00014 -0.02070 171 21 H 1S 0.03016 0.08865 0.00003 -0.00594 -0.00040 172 2S -0.08024 -0.04642 0.00021 0.01785 -0.00052 173 22 H 1S -0.09682 0.25460 -0.00025 -0.11772 0.00012 174 2S 0.13944 0.37919 -0.00024 -0.23331 0.00038 175 23 O 1S -0.01425 0.02131 -0.02094 -0.01374 0.02318 176 2S -0.10035 0.23989 -0.33567 -0.11718 0.55768 177 2PX -0.03160 0.07263 -0.06248 -0.02187 0.10035 178 2PY -0.06431 0.06906 0.02614 -0.02054 -0.12513 179 2PZ 0.03758 -0.16209 0.00477 0.07460 0.06124 180 3S 0.52188 -0.97814 1.03970 0.49867 -1.27051 181 3PX 0.40173 -0.71833 0.38964 0.26987 -0.22299 182 3PY 0.13212 -0.25491 -0.09272 0.04739 0.38667 183 3PZ -0.09302 0.66982 -0.00671 -0.23895 -0.03455 184 4XX -0.25259 0.05695 -0.10190 -0.05511 0.08710 185 4YY 0.11525 0.16784 -0.08149 -0.03056 0.21888 186 4ZZ 0.01371 -0.02778 -0.06374 -0.03764 0.05807 187 4XY -0.00893 -0.01790 0.10154 -0.00423 -0.08156 188 4XZ -0.16672 -0.10471 0.07950 0.01563 -0.20962 189 4YZ 0.16964 0.02025 0.14688 0.03516 -0.04649 126 127 128 129 130 V V V V V Eigenvalues -- 1.67746 1.69807 1.71822 1.73130 1.76150 1 1 C 1S -0.00485 0.00806 -0.01616 0.01325 0.01559 2 2S 0.06446 0.05561 -0.13955 0.10910 -0.00033 3 2PX -0.11953 0.05775 0.06732 -0.00124 0.11995 4 2PY -0.05051 -0.05367 0.08417 0.00135 -0.17665 5 2PZ -0.04278 0.12614 -0.13735 -0.02721 -0.12865 6 3S -0.00317 -0.28909 0.72568 -0.46282 -0.27693 7 3PX 0.03685 0.08703 -0.20912 -0.08910 -0.04777 8 3PY 0.51305 0.33517 -0.47206 0.03892 1.14809 9 3PZ 0.00290 0.08389 0.26445 -0.35313 -0.02439 10 4XX -0.17022 -0.01518 -0.11846 -0.06689 -0.11468 11 4YY 0.09364 0.02771 -0.05999 -0.03323 0.06480 12 4ZZ 0.06808 -0.00469 0.17583 0.10643 0.08842 13 4XY 0.20431 -0.11141 -0.07527 0.04861 -0.06617 14 4XZ -0.03559 -0.00837 0.03782 0.20369 0.08651 15 4YZ -0.08522 -0.26977 0.16663 -0.08473 0.04715 16 2 C 1S 0.00308 0.00178 0.01166 -0.05550 -0.00490 17 2S 0.00571 0.25955 0.07804 -0.55747 0.08235 18 2PX 0.07681 0.05938 0.04936 -0.01219 -0.04130 19 2PY 0.13569 -0.18973 0.10464 -0.08640 -0.16645 20 2PZ 0.08482 0.05474 -0.00698 0.01826 0.04150 21 3S 0.13700 -0.01586 -0.57540 2.44788 -0.17949 22 3PX -0.48814 -0.03024 0.09906 -0.22039 0.20550 23 3PY -0.02951 0.44673 -0.49122 -0.32748 0.38063 24 3PZ -0.17911 -0.13293 -0.08394 -0.16434 -0.41299 25 4XX -0.11694 0.01984 -0.06370 -0.14778 0.03358 26 4YY 0.21993 -0.07703 0.10819 0.01653 -0.13266 27 4ZZ -0.10132 0.02933 -0.04836 0.10540 0.08352 28 4XY 0.05226 0.26676 0.18765 -0.24069 0.22014 29 4XZ -0.20374 0.00752 -0.02526 -0.06975 -0.08282 30 4YZ -0.04196 0.20105 -0.20988 0.18987 0.06457 31 3 H 1S -0.01312 0.03878 0.02202 -0.26971 -0.07950 32 2S -0.13250 -0.11615 0.10720 -0.26351 -0.19312 33 4 C 1S 0.00305 0.00172 0.01167 0.05546 -0.00486 34 2S 0.00499 0.25904 0.07812 0.55741 0.08279 35 2PX 0.07671 0.05931 0.04945 0.01254 -0.04130 36 2PY -0.13570 0.18984 -0.10469 -0.08651 0.16640 37 2PZ 0.08485 0.05487 -0.00698 -0.01788 0.04172 38 3S 0.14070 -0.01381 -0.57510 -2.44557 -0.18299 39 3PX -0.48919 -0.02984 0.09753 0.21965 0.20609 40 3PY 0.02957 -0.44665 0.49084 -0.32868 -0.38090 41 3PZ -0.17838 -0.13365 -0.08378 0.16337 -0.41565 42 4XX -0.11696 0.01970 -0.06352 0.14765 0.03357 43 4YY 0.21982 -0.07690 0.10794 -0.01620 -0.13270 44 4ZZ -0.10111 0.02928 -0.04823 -0.10563 0.08348 45 4XY -0.05183 -0.26664 -0.18775 -0.24080 -0.21996 46 4XZ -0.20363 0.00735 -0.02548 0.06929 -0.08293 47 4YZ 0.04204 -0.20130 0.21003 0.18995 -0.06453 48 5 H 1S -0.01340 0.03852 0.02197 0.26943 -0.07965 49 2S -0.13284 -0.11655 0.10707 0.26271 -0.19372 50 6 H 1S 0.06952 0.08469 -0.13637 0.09805 0.22423 51 2S 0.19169 0.15287 -0.22748 0.04723 0.48043 52 7 C 1S 0.00327 -0.01158 0.00721 -0.03673 -0.01797 53 2S -0.09335 -0.30256 -0.07419 -0.43021 -0.24150 54 2PX -0.01401 -0.03061 -0.05054 0.06474 0.00975 55 2PY 0.00352 -0.15745 0.07380 0.04619 0.08247 56 2PZ 0.03838 0.08499 0.18703 0.02191 0.06711 57 3S 0.03660 0.24986 -0.28310 1.65898 0.48152 58 3PX -0.03441 0.01674 0.20239 -0.61723 -0.06928 59 3PY -0.08532 0.17465 0.17930 0.21037 -0.35601 60 3PZ -0.00755 -0.09849 -0.16822 -0.24161 -0.08721 61 4XX 0.02518 0.01820 -0.10179 0.00221 0.11509 62 4YY 0.05000 0.07820 -0.18364 0.02013 -0.12715 63 4ZZ -0.06714 -0.08032 0.29697 -0.04525 -0.01480 64 4XY 0.10058 0.05203 -0.06226 -0.04597 0.06090 65 4XZ 0.08142 0.03150 -0.07356 -0.01482 0.09025 66 4YZ 0.12419 -0.23442 -0.11204 0.08028 0.35942 67 8 H 1S -0.03586 -0.11216 0.04929 -0.22184 -0.03147 68 2S 0.01527 0.07117 0.18757 -0.32968 -0.12652 69 9 H 1S 0.03971 -0.07456 -0.00410 0.00529 -0.02001 70 2S -0.02674 -0.00397 0.01462 0.09192 -0.04720 71 10 C 1S 0.00324 -0.01163 0.00720 0.03668 -0.01778 72 2S -0.09337 -0.30327 -0.07406 0.42911 -0.23957 73 2PX -0.01432 -0.03050 -0.05069 -0.06470 0.01000 74 2PY -0.00375 0.15741 -0.07392 0.04640 -0.08234 75 2PZ 0.03825 0.08518 0.18691 -0.02168 0.06696 76 3S 0.03693 0.25225 -0.28335 -1.65685 0.47505 77 3PX -0.03340 0.01598 0.20376 0.61660 -0.07130 78 3PY 0.08550 -0.17506 -0.17918 0.21059 0.35731 79 3PZ -0.00715 -0.09896 -0.16810 0.24100 -0.08662 80 4XX 0.02522 0.01822 -0.10181 -0.00205 0.11504 81 4YY 0.05018 0.07794 -0.18372 -0.02023 -0.12690 82 4ZZ -0.06744 -0.08009 0.29704 0.04522 -0.01484 83 4XY -0.10040 -0.05211 0.06233 -0.04632 -0.06087 84 4XZ 0.08084 0.03157 -0.07366 0.01503 0.09039 85 4YZ -0.12431 0.23454 0.11174 0.08027 -0.35926 86 11 H 1S -0.03574 -0.11249 0.04948 0.22140 -0.03118 87 2S 0.01524 0.07083 0.18795 0.32944 -0.12669 88 12 H 1S 0.03986 -0.07470 -0.00426 -0.00541 -0.01929 89 2S -0.02732 -0.00380 0.01421 -0.09188 -0.04620 90 13 C 1S -0.00261 0.00101 0.00417 -0.00810 0.00354 91 2S -0.11723 0.01981 0.21930 -0.05705 0.27490 92 2PX 0.10726 0.03530 -0.08030 -0.04362 -0.00895 93 2PY 0.10532 0.02947 -0.08383 -0.03631 0.01703 94 2PZ -0.00368 0.04994 0.08733 0.00721 -0.00915 95 3S 0.37334 0.05601 -0.31834 0.17731 -0.15563 96 3PX 0.09707 0.02730 0.01083 -0.00236 0.53941 97 3PY -0.46573 -0.18577 0.25302 -0.10390 -0.50096 98 3PZ -0.11862 -0.17500 -0.11284 0.09762 -0.20503 99 4XX 0.17818 0.28866 0.00951 -0.08933 -0.08802 100 4YY -0.07367 -0.00797 0.07529 -0.02593 0.03743 101 4ZZ -0.07380 -0.27589 -0.09568 0.10825 0.05805 102 4XY -0.08828 -0.00097 -0.04835 -0.03660 -0.23754 103 4XZ -0.07721 0.19587 0.27137 -0.01771 -0.06567 104 4YZ -0.06154 0.00671 0.01307 0.03313 0.05031 105 14 H 1S -0.23231 -0.07185 0.08607 -0.03127 -0.34716 106 2S -0.19856 -0.07705 0.10037 -0.04872 -0.21000 107 15 C 1S -0.00482 0.00806 -0.01616 -0.01317 0.01560 108 2S 0.06537 0.05530 -0.13958 -0.10811 -0.00026 109 2PX -0.11950 0.05767 0.06748 0.00086 0.11973 110 2PY 0.05030 0.05373 -0.08406 0.00149 0.17661 111 2PZ -0.04292 0.12616 -0.13738 0.02726 -0.12825 112 3S -0.00210 -0.28940 0.72621 0.45943 -0.27934 113 3PX 0.03664 0.08705 -0.20958 0.09001 -0.04657 114 3PY -0.51440 -0.33503 0.47167 0.03760 -1.14557 115 3PZ 0.00258 0.08315 0.26477 0.35317 -0.02394 116 4XX -0.17058 -0.01520 -0.11842 0.06664 -0.11465 117 4YY 0.09353 0.02753 -0.05972 0.03349 0.06474 118 4ZZ 0.06856 -0.00446 0.17552 -0.10646 0.08843 119 4XY -0.20505 0.11149 0.07515 0.04841 0.06643 120 4XZ -0.03533 -0.00826 0.03780 -0.20394 0.08672 121 4YZ 0.08567 0.26975 -0.16677 -0.08434 -0.04754 122 16 H 1S 0.06975 0.08467 -0.13645 -0.09753 0.22397 123 2S 0.19208 0.15289 -0.22746 -0.04650 0.47976 124 17 C 1S -0.00255 0.00098 0.00421 0.00809 0.00343 125 2S -0.11617 0.01946 0.21989 0.05682 0.27347 126 2PX 0.10698 0.03536 -0.08040 0.04375 -0.00878 127 2PY -0.10504 -0.02950 0.08380 -0.03656 -0.01723 128 2PZ -0.00355 0.04987 0.08743 -0.00716 -0.00925 129 3S 0.36633 0.05793 -0.32124 -0.17634 -0.14623 130 3PX 0.10088 0.02618 0.01223 0.00231 0.53471 131 3PY 0.47082 0.18460 -0.25135 -0.10281 0.49576 132 3PZ -0.12036 -0.17430 -0.11353 -0.09795 -0.20286 133 4XX 0.17847 0.28844 0.00961 0.09003 -0.08826 134 4YY -0.07390 -0.00793 0.07529 0.02570 0.03769 135 4ZZ -0.07392 -0.27571 -0.09579 -0.10870 0.05810 136 4XY 0.08843 0.00097 0.04812 -0.03670 0.23770 137 4XZ -0.07722 0.19582 0.27130 0.01769 -0.06511 138 4YZ 0.06147 -0.00651 -0.01289 0.03347 -0.05022 139 18 H 1S -0.23328 -0.07160 0.08587 0.03103 -0.34630 140 2S -0.20047 -0.07656 0.09984 0.04828 -0.20816 141 19 O 1S 0.03921 -0.00866 0.00393 -0.00231 -0.01911 142 2S 0.56230 -0.03647 0.18057 -0.14346 -0.31407 143 2PX -0.02396 0.02149 0.01522 -0.05887 -0.06392 144 2PY 0.08355 -0.00217 0.07665 -0.08464 0.00317 145 2PZ -0.05703 -0.00483 0.02459 0.10977 0.02984 146 3S -1.86885 0.20417 -0.37119 0.43829 1.03136 147 3PX 0.10768 -0.01403 0.32936 0.52361 0.19453 148 3PY -0.61860 0.13651 -0.36135 0.03243 0.25771 149 3PZ 0.05588 -0.00978 -0.26934 -0.41618 -0.04130 150 4XX 0.25218 0.03252 0.02163 -0.21879 -0.03007 151 4YY 0.24347 -0.01883 -0.01226 0.27505 -0.14020 152 4ZZ -0.09336 -0.06159 0.09348 -0.11092 -0.03620 153 4XY 0.01136 -0.00867 -0.06456 0.06863 -0.01457 154 4XZ -0.07428 0.07582 -0.04387 0.09139 0.13894 155 4YZ 0.12884 -0.02771 0.10156 -0.19608 0.00374 156 20 C 1S -0.03298 -0.00492 -0.01690 0.00003 0.00518 157 2S -0.47316 0.07183 -0.18242 0.00033 0.30535 158 2PX 0.05411 0.05673 0.07890 0.00006 0.08102 159 2PY 0.00002 0.00011 -0.00004 -0.12748 0.00003 160 2PZ -0.02866 -0.00447 -0.08027 0.00005 0.00148 161 3S 2.13299 -0.13465 1.23421 -0.00133 -0.80557 162 3PX 0.29070 -0.06222 0.02777 -0.00033 -0.28893 163 3PY 0.00035 0.00029 -0.00006 -0.45207 -0.00007 164 3PZ -0.56319 0.20447 -0.17582 0.00012 0.19079 165 4XX 0.01279 -0.04926 -0.12570 0.00002 -0.10203 166 4YY 0.08121 -0.00015 0.23698 -0.00008 0.00934 167 4ZZ -0.09652 0.03076 -0.11522 0.00002 0.05464 168 4XY -0.00004 -0.00009 -0.00006 0.06869 0.00003 169 4XZ -0.12002 0.05175 0.12284 -0.00004 0.11141 170 4YZ -0.00014 -0.00011 -0.00001 0.20855 0.00000 171 21 H 1S -0.16217 0.05022 -0.08965 0.00012 0.08690 172 2S -0.27434 -0.00309 -0.18692 -0.00001 -0.00264 173 22 H 1S -0.05250 -0.04716 -0.01342 0.00015 -0.02847 174 2S -0.11234 -0.11424 -0.13908 0.00010 0.13489 175 23 O 1S 0.03917 -0.00865 0.00389 0.00229 -0.01907 176 2S 0.56102 -0.03619 0.18002 0.14344 -0.31365 177 2PX -0.02431 0.02148 0.01528 0.05901 -0.06385 178 2PY -0.08325 0.00219 -0.07667 -0.08462 -0.00304 179 2PZ -0.05704 -0.00470 0.02459 -0.10997 0.02973 180 3S -1.86580 0.20349 -0.36937 -0.43818 1.02935 181 3PX 0.10903 -0.01368 0.32962 -0.52436 0.19384 182 3PY 0.61808 -0.13631 0.36131 0.03177 -0.25767 183 3PZ 0.05538 -0.01018 -0.26947 0.41696 -0.04104 184 4XX 0.25188 0.03235 0.02148 0.21892 -0.03006 185 4YY 0.24341 -0.01842 -0.01255 -0.27500 -0.13990 186 4ZZ -0.09375 -0.06163 0.09353 0.11070 -0.03614 187 4XY -0.01121 0.00856 0.06477 0.06876 0.01455 188 4XZ -0.07352 0.07578 -0.04382 -0.09109 0.13906 189 4YZ -0.12855 0.02793 -0.10147 -0.19620 -0.00369 131 132 133 134 135 V V V V V Eigenvalues -- 1.77604 1.79275 1.82334 1.82692 1.86581 1 1 C 1S -0.02135 -0.01589 -0.02551 0.01216 -0.01790 2 2S -0.13570 0.01596 -0.09004 0.15626 -0.24009 3 2PX 0.12796 -0.17182 0.22032 -0.06687 0.02386 4 2PY 0.06485 0.01648 0.05199 0.13907 -0.00258 5 2PZ 0.09393 -0.09345 -0.06157 0.06765 -0.09217 6 3S 0.80408 0.46682 0.62923 -1.13790 0.84281 7 3PX -0.25784 0.50763 -0.34900 -0.03446 -0.23554 8 3PY -0.21951 0.30677 0.18098 -1.30134 0.19346 9 3PZ -0.06299 0.05008 0.18435 0.57672 0.07668 10 4XX 0.03291 -0.21312 -0.03502 -0.04747 -0.12571 11 4YY -0.00514 -0.01922 0.05930 -0.11218 0.01403 12 4ZZ -0.03142 0.20403 -0.03515 0.16846 0.12034 13 4XY -0.07868 0.26178 -0.11491 -0.25552 -0.05723 14 4XZ 0.16576 0.07208 0.16567 0.07663 -0.02353 15 4YZ -0.10542 0.03490 0.02858 0.18963 -0.02058 16 2 C 1S 0.00193 0.03086 0.01873 -0.01692 0.00093 17 2S -0.15382 0.19941 -0.00538 -0.20574 0.38237 18 2PX -0.12425 -0.14300 -0.24360 -0.02675 0.05000 19 2PY -0.04965 0.02278 0.07541 -0.00204 -0.24034 20 2PZ -0.09729 -0.06540 0.06843 0.08228 0.04674 21 3S -0.22750 -1.33910 -0.09557 0.04456 -0.39022 22 3PX 0.12779 1.34475 0.18429 0.26205 -0.35551 23 3PY -0.27265 0.03334 0.02915 -0.16000 0.34255 24 3PZ 0.07940 0.32818 -0.19681 -0.97270 -0.26891 25 4XX 0.14582 0.02283 -0.11549 -0.00851 0.24326 26 4YY -0.22922 -0.03610 0.27316 0.00387 -0.30244 27 4ZZ 0.08608 0.02683 -0.13216 -0.02373 -0.01934 28 4XY 0.16253 -0.06355 -0.09519 -0.06457 -0.25940 29 4XZ 0.03171 0.33697 0.22071 -0.05359 -0.13779 30 4YZ -0.07208 -0.05790 0.14705 0.00528 0.14093 31 3 H 1S 0.00752 0.17784 0.08472 -0.16029 0.05392 32 2S 0.06479 0.27382 -0.10578 -0.36466 -0.12371 33 4 C 1S 0.00201 -0.03089 0.01887 0.01663 0.00089 34 2S -0.15317 -0.19959 -0.00290 0.20641 0.38229 35 2PX -0.12419 0.14358 -0.24275 0.03043 0.05033 36 2PY 0.04951 0.02262 -0.07551 -0.00039 0.24023 37 2PZ -0.09728 0.06527 0.06732 -0.08323 0.04690 38 3S -0.22989 1.33910 -0.09189 -0.04421 -0.39008 39 3PX 0.12651 -1.34458 0.17677 -0.26418 -0.35628 40 3PY 0.27152 0.03395 -0.03110 -0.16083 -0.34267 41 3PZ 0.08017 -0.32729 -0.18188 0.97498 -0.26921 42 4XX 0.14615 -0.02306 -0.11535 0.01046 0.24326 43 4YY -0.22939 0.03603 0.27332 -0.00855 -0.30221 44 4ZZ 0.08600 -0.02650 -0.13206 0.02600 -0.01962 45 4XY -0.16276 -0.06389 0.09377 -0.06630 0.25935 46 4XZ 0.03165 -0.33750 0.22065 0.05003 -0.13847 47 4YZ 0.07226 -0.05755 -0.14666 0.00707 -0.14078 48 5 H 1S 0.00780 -0.17795 0.08667 0.15899 0.05382 49 2S 0.06506 -0.27346 -0.10054 0.36613 -0.12383 50 6 H 1S -0.11726 0.05206 -0.06988 -0.09383 -0.05633 51 2S -0.15525 0.07762 0.02302 -0.41112 -0.05122 52 7 C 1S 0.01957 0.01960 0.00630 0.09345 0.00045 53 2S 0.25744 -0.03953 -0.01073 0.90069 -0.04518 54 2PX -0.01330 0.05599 -0.05225 0.03800 -0.02961 55 2PY -0.07523 0.01974 -0.00084 -0.03852 0.06788 56 2PZ -0.09947 0.10480 0.01341 -0.03658 0.11626 57 3S -0.62949 -0.39554 -0.25117 -3.00847 -0.18001 58 3PX 0.14154 -0.85083 0.22410 -0.45014 0.07385 59 3PY 0.23138 -0.12567 0.03485 -0.55122 0.01251 60 3PZ 0.22375 -0.10249 0.13612 0.16102 -0.03892 61 4XX -0.11519 -0.04073 -0.00990 -0.12321 -0.00174 62 4YY 0.23471 -0.01417 0.07051 -0.05596 -0.14083 63 4ZZ -0.13388 0.07692 -0.06059 0.22831 0.15459 64 4XY 0.00191 -0.06253 -0.00858 -0.02699 -0.03518 65 4XZ 0.04829 -0.01751 0.02570 -0.01108 -0.09931 66 4YZ -0.09436 0.04779 0.04646 -0.05645 -0.02995 67 8 H 1S 0.12162 -0.09949 0.07873 0.23566 -0.02004 68 2S 0.12154 -0.19556 0.02555 0.02178 0.03855 69 9 H 1S 0.06483 0.21947 -0.00260 0.35256 0.00643 70 2S -0.00741 0.21563 -0.09878 0.31550 0.02042 71 10 C 1S 0.01958 -0.01962 0.00479 -0.09357 0.00043 72 2S 0.25791 0.03954 -0.02455 -0.90062 -0.04438 73 2PX -0.01355 -0.05582 -0.05306 -0.03724 -0.02966 74 2PY 0.07528 0.01992 0.00025 -0.03887 -0.06794 75 2PZ -0.09956 -0.10501 0.01368 0.03648 0.11579 76 3S -0.63092 0.39668 -0.20339 3.01259 -0.18034 77 3PX 0.14329 0.85005 0.23362 0.44675 0.07426 78 3PY -0.23129 -0.12537 -0.04375 -0.54961 -0.01217 79 3PZ 0.22403 0.10199 0.13385 -0.16345 -0.03858 80 4XX -0.11517 0.04077 -0.00787 0.12376 -0.00156 81 4YY 0.23463 0.01420 0.07146 0.05434 -0.14077 82 4ZZ -0.13384 -0.07701 -0.06443 -0.22727 0.15427 83 4XY -0.00198 -0.06277 0.00806 -0.02718 0.03545 84 4XZ 0.04804 0.01763 0.02576 0.01062 -0.09949 85 4YZ 0.09472 0.04780 -0.04716 -0.05617 0.02977 86 11 H 1S 0.12193 0.09924 0.07529 -0.23701 -0.02008 87 2S 0.12210 0.19541 0.02583 -0.02238 0.03860 88 12 H 1S 0.06474 -0.21940 -0.00863 -0.35258 0.00635 89 2S -0.00792 -0.21538 -0.10432 -0.31404 0.02036 90 13 C 1S 0.00269 -0.00843 0.00527 -0.05240 -0.00897 91 2S 0.09744 -0.29769 0.21458 -0.53206 0.02948 92 2PX -0.03157 0.05864 -0.04228 0.02057 -0.03155 93 2PY -0.02673 -0.05392 -0.02545 0.13131 -0.03645 94 2PZ -0.04301 -0.03050 0.01404 0.01211 0.06459 95 3S -0.15556 0.48893 -0.08727 4.21922 -0.01242 96 3PX 0.13752 -0.06901 0.30574 -2.17822 0.10599 97 3PY 0.07328 0.26763 -0.13932 2.20002 0.00447 98 3PZ 0.06831 -0.05621 -0.15472 0.92838 -0.13090 99 4XX -0.21955 0.01256 -0.08901 -0.08102 -0.07918 100 4YY 0.01790 -0.04405 0.08790 0.08812 0.09381 101 4ZZ 0.21244 0.02742 0.00046 0.04368 -0.08243 102 4XY -0.08309 -0.04885 -0.18393 -0.02543 -0.05657 103 4XZ -0.08846 0.01227 0.16076 0.29290 0.09025 104 4YZ 0.09323 0.05597 0.14624 -0.00722 -0.07533 105 14 H 1S -0.05025 -0.05819 -0.16518 0.42288 0.00846 106 2S 0.03174 -0.00370 -0.09530 0.82457 -0.07569 107 15 C 1S -0.02135 0.01598 -0.02565 -0.01173 -0.01785 108 2S -0.13562 -0.01531 -0.09226 -0.15536 -0.23959 109 2PX 0.12817 0.17113 0.22183 0.06361 0.02412 110 2PY -0.06497 0.01659 -0.04980 0.14032 0.00244 111 2PZ 0.09391 0.09373 -0.06243 -0.06681 -0.09179 112 3S 0.80516 -0.46980 0.64571 1.12819 0.84086 113 3PX -0.25827 -0.50646 -0.35014 0.03999 -0.23653 114 3PY 0.21925 0.30731 -0.20065 -1.30006 -0.19198 115 3PZ -0.06252 -0.05070 0.17509 -0.58021 0.07606 116 4XX 0.03306 0.21327 -0.03371 0.04813 -0.12520 117 4YY -0.00516 0.01917 0.06107 0.11098 0.01391 118 4ZZ -0.03152 -0.20409 -0.03827 -0.16766 0.11999 119 4XY 0.07830 0.26128 0.11149 -0.25721 0.05766 120 4XZ 0.16563 -0.07233 0.16451 -0.07925 -0.02317 121 4YZ 0.10547 0.03511 -0.02539 0.18994 0.02078 122 16 H 1S -0.11732 -0.05176 -0.06844 0.09528 -0.05636 123 2S -0.15532 -0.07755 0.02918 0.41144 -0.05170 124 17 C 1S 0.00275 0.00842 0.00611 0.05231 -0.00899 125 2S 0.09824 0.29700 0.22381 0.52899 0.02945 126 2PX -0.03166 -0.05836 -0.04283 -0.01994 -0.03162 127 2PY 0.02679 -0.05413 0.02731 0.13091 0.03628 128 2PZ -0.04296 0.03026 0.01399 -0.01227 0.06465 129 3S -0.15988 -0.48837 -0.15490 -4.21752 -0.01028 130 3PX 0.13979 0.06810 0.34007 2.17373 0.10476 131 3PY -0.07066 0.26750 0.17514 2.19935 -0.00512 132 3PZ 0.06722 0.05701 -0.16912 -0.92481 -0.13009 133 4XX -0.21931 -0.01213 -0.08782 0.08232 -0.07912 134 4YY 0.01800 0.04358 0.08686 -0.08932 0.09381 135 4ZZ 0.21207 -0.02728 -0.00047 -0.04382 -0.08243 136 4XY 0.08301 -0.04928 0.18323 -0.02793 0.05651 137 4XZ -0.08854 -0.01307 0.15638 -0.29561 0.09052 138 4YZ -0.09330 0.05628 -0.14607 -0.00532 0.07566 139 18 H 1S -0.05072 0.05838 -0.17165 -0.42081 0.00874 140 2S 0.03080 0.00396 -0.10835 -0.82339 -0.07527 141 19 O 1S 0.03731 0.03479 0.00363 0.00838 0.03706 142 2S 0.47489 0.31093 0.30162 0.10890 0.19098 143 2PX -0.08801 -0.11132 0.16210 0.02761 -0.14259 144 2PY 0.07467 -0.00562 0.01491 -0.05668 -0.05994 145 2PZ 0.03510 -0.05718 -0.01056 -0.02612 0.05800 146 3S -1.60544 -1.36409 -0.67569 -0.49138 -1.01565 147 3PX 0.46508 -0.15159 -0.33781 -0.21301 0.05850 148 3PY -0.70966 -0.17298 -0.09663 0.08834 -0.17284 149 3PZ -0.31842 0.35608 -0.04205 0.00362 -0.02548 150 4XX 0.13494 0.30431 0.02132 0.02763 0.20525 151 4YY 0.14640 0.14177 0.17066 0.04917 0.13596 152 4ZZ 0.05820 -0.18556 -0.02570 0.00812 -0.14326 153 4XY 0.03315 0.12416 0.00709 0.04063 0.16561 154 4XZ -0.10638 0.03545 0.05493 0.08861 -0.11483 155 4YZ 0.13512 0.18006 -0.07248 0.01430 -0.02422 156 20 C 1S -0.05088 0.00005 -0.02607 0.00021 -0.03541 157 2S -0.60914 0.00069 -0.40562 0.00346 -0.37154 158 2PX 0.08433 0.00017 -0.12984 0.00101 -0.03711 159 2PY -0.00005 -0.04953 -0.00010 -0.00634 -0.00007 160 2PZ -0.11564 -0.00008 0.03412 -0.00020 -0.02357 161 3S 2.93862 -0.00164 0.92356 -0.00846 1.32572 162 3PX 0.25600 -0.00095 0.77153 -0.00594 0.49762 163 3PY -0.00001 -0.06082 -0.00002 -0.00142 0.00003 164 3PZ -0.64095 0.00017 0.08280 -0.00012 -0.24528 165 4XX -0.04458 -0.00036 0.23973 -0.00192 0.18910 166 4YY 0.27123 0.00043 -0.31321 0.00226 -0.11972 167 4ZZ -0.19180 -0.00011 0.09246 -0.00053 -0.04055 168 4XY -0.00006 0.06838 -0.00035 -0.07666 0.00018 169 4XZ 0.05896 0.00028 -0.21826 0.00176 -0.18318 170 4YZ 0.00004 0.09819 -0.00038 -0.08054 0.00001 171 21 H 1S -0.30967 0.00017 -0.03729 0.00050 -0.13423 172 2S -0.36768 -0.00016 0.20509 -0.00133 0.02085 173 22 H 1S -0.05242 0.00032 -0.23188 0.00159 -0.10102 174 2S -0.21190 0.00012 -0.15165 0.00131 -0.09657 175 23 O 1S 0.03728 -0.03484 0.00340 -0.00849 0.03703 176 2S 0.47470 -0.31202 0.29923 -0.11448 0.19118 177 2PX -0.08797 0.11102 0.16193 -0.03022 -0.14232 178 2PY -0.07485 -0.00568 -0.01591 -0.05634 0.05980 179 2PZ 0.03508 0.05723 -0.00995 0.02638 0.05788 180 3S -1.60456 1.36735 -0.66447 0.50465 -1.01550 181 3PX 0.46499 0.15268 -0.33410 0.21827 0.05805 182 3PY 0.70995 -0.17320 0.09761 0.08588 0.17292 183 3PZ -0.31843 -0.35614 -0.04308 -0.00296 -0.02552 184 4XX 0.13514 -0.30453 0.02035 -0.02812 0.20529 185 4YY 0.14585 -0.14231 0.16931 -0.05206 0.13565 186 4ZZ 0.05836 0.18565 -0.02535 -0.00790 -0.14310 187 4XY -0.03288 0.12426 -0.00622 0.04077 -0.16538 188 4XZ -0.10640 -0.03562 0.05341 -0.08917 -0.11477 189 4YZ -0.13528 0.17983 0.07300 0.01350 0.02400 136 137 138 139 140 V V V V V Eigenvalues -- 1.89713 1.92388 1.93219 1.96645 1.99088 1 1 C 1S -0.00297 0.01246 0.01653 -0.03853 -0.04051 2 2S -0.09604 0.13898 -0.30466 -0.52090 -0.66726 3 2PX -0.02350 -0.09949 0.05029 0.03610 0.08005 4 2PY -0.05265 0.04605 -0.10051 -0.08090 -0.11026 5 2PZ -0.13670 -0.17918 0.08536 0.03688 0.02426 6 3S 0.40146 -0.40440 0.22257 1.67217 2.00307 7 3PX -0.09011 -0.01258 -0.10938 0.13764 -0.05624 8 3PY 0.48520 -0.82799 0.24357 0.11745 -0.15692 9 3PZ 0.55248 -0.03298 -0.04042 -0.12199 0.22959 10 4XX -0.06417 -0.19567 0.24497 -0.11567 -0.17224 11 4YY 0.01388 0.08994 -0.02470 0.20072 0.41686 12 4ZZ 0.05005 0.12475 -0.15401 -0.04998 -0.16138 13 4XY -0.09320 0.09796 0.03373 0.03882 0.02814 14 4XZ -0.36894 -0.01377 0.07879 0.11718 0.02041 15 4YZ 0.15308 0.17175 0.06006 -0.00050 0.00633 16 2 C 1S 0.02501 -0.03587 0.00722 -0.01963 0.02785 17 2S 0.10248 -0.86801 0.02620 0.06611 0.26025 18 2PX -0.13833 -0.09268 -0.05270 -0.01471 0.03418 19 2PY -0.06472 0.02381 -0.00871 -0.03349 -0.07374 20 2PZ -0.03563 -0.12659 -0.03214 0.12393 0.02281 21 3S -0.16782 2.17212 -0.27925 0.48891 -1.06689 22 3PX 0.02677 -0.79975 0.08415 -0.06975 0.40290 23 3PY -0.28347 0.07080 -0.06310 0.46686 0.71013 24 3PZ 0.35295 0.25392 0.14999 -0.54398 -0.17539 25 4XX 0.01350 0.00763 0.04568 -0.10860 -0.03466 26 4YY 0.00771 -0.06310 -0.02938 0.07120 -0.04895 27 4ZZ 0.00767 0.13711 -0.02049 0.02826 0.05270 28 4XY -0.10667 0.19532 0.11669 0.03724 0.07098 29 4XZ 0.19865 -0.04155 0.13690 0.02021 -0.02917 30 4YZ 0.15138 0.08371 0.10994 0.09893 0.14881 31 3 H 1S 0.19733 -0.25200 0.12279 -0.19396 0.08223 32 2S 0.12632 -0.20944 0.09297 -0.31191 -0.11305 33 4 C 1S -0.02501 0.03587 0.00725 0.01962 -0.02787 34 2S -0.10285 0.86756 0.02676 -0.06630 -0.26064 35 2PX 0.13838 0.09272 -0.05280 0.01457 -0.03420 36 2PY -0.06494 0.02350 0.00876 -0.03352 -0.07385 37 2PZ 0.03547 0.12658 -0.03199 -0.12397 -0.02293 38 3S 0.16825 -2.17091 -0.28062 -0.48855 1.06710 39 3PX -0.02645 0.79965 0.08411 0.06977 -0.40273 40 3PY -0.28296 0.07118 0.06303 0.46667 0.71047 41 3PZ -0.35260 -0.25373 0.14953 0.54419 0.17667 42 4XX -0.01389 -0.00777 0.04575 0.10862 0.03481 43 4YY -0.00765 0.06335 -0.02923 -0.07122 0.04871 44 4ZZ -0.00724 -0.13713 -0.02073 -0.02822 -0.05259 45 4XY -0.10705 0.19527 -0.11664 0.03716 0.07080 46 4XZ -0.19846 0.04163 0.13693 -0.02006 0.02912 47 4YZ 0.15158 0.08398 -0.11002 0.09898 0.14856 48 5 H 1S -0.19747 0.25192 0.12296 0.19391 -0.08196 49 2S -0.12609 0.20947 0.09288 0.31192 0.11345 50 6 H 1S 0.05355 -0.21883 0.06997 -0.30144 -0.54555 51 2S 0.12967 -0.19867 -0.00318 -0.04330 -0.09896 52 7 C 1S 0.01408 -0.01787 -0.01568 0.01906 0.02570 53 2S -0.15552 -0.42421 0.45242 0.18293 0.25177 54 2PX -0.09494 0.03220 -0.01902 0.01136 -0.01775 55 2PY -0.00546 0.03593 0.22050 -0.05779 -0.09174 56 2PZ 0.11853 0.06727 -0.05904 0.03027 0.00486 57 3S -0.32957 1.55013 -0.24130 -0.89807 -1.15109 58 3PX 1.03440 -0.36425 0.01192 -0.15840 0.18012 59 3PY 0.08799 0.52939 -0.39746 0.08706 0.33848 60 3PZ 0.04960 -0.47962 0.25475 0.11732 0.27863 61 4XX -0.11840 -0.19614 0.37816 0.00525 -0.04806 62 4YY -0.04481 0.00114 -0.41995 -0.01537 -0.01182 63 4ZZ 0.18627 0.20891 0.02176 0.01870 0.08659 64 4XY 0.21012 0.04036 0.03849 -0.10345 -0.02362 65 4XZ 0.11720 -0.02918 -0.00108 -0.07246 -0.05022 66 4YZ -0.03390 0.04438 0.04524 -0.12175 -0.26864 67 8 H 1S 0.26826 -0.04856 -0.21062 -0.00588 0.09574 68 2S 0.29893 -0.16757 0.02954 0.11547 0.17852 69 9 H 1S -0.13567 0.09612 -0.15145 0.07992 0.03895 70 2S -0.30645 0.07178 -0.00515 0.15338 0.08879 71 10 C 1S -0.01408 0.01788 -0.01560 -0.01908 -0.02569 72 2S 0.15609 0.42402 0.45287 -0.18267 -0.25157 73 2PX 0.09496 -0.03220 -0.01916 -0.01135 0.01771 74 2PY -0.00548 0.03612 -0.22043 -0.05786 -0.09187 75 2PZ -0.11876 -0.06729 -0.05905 -0.03035 -0.00490 76 3S 0.32939 -1.54990 -0.24408 0.89790 1.15087 77 3PX -1.03477 0.36403 0.01326 0.15831 -0.17995 78 3PY 0.08814 0.52890 0.39764 0.08731 0.33879 79 3PZ -0.04917 0.47976 0.25535 -0.11709 -0.27835 80 4XX 0.11857 0.19596 0.37797 -0.00493 0.04799 81 4YY 0.04476 -0.00092 -0.42002 0.01523 0.01195 82 4ZZ -0.18640 -0.20893 0.02206 -0.01889 -0.08665 83 4XY 0.21004 0.04030 -0.03826 -0.10361 -0.02373 84 4XZ -0.11705 0.02928 -0.00130 0.07250 0.05042 85 4YZ -0.03375 0.04464 -0.04542 -0.12164 -0.26861 86 11 H 1S -0.26847 0.04861 -0.21013 0.00570 -0.09562 87 2S -0.29903 0.16758 0.03003 -0.11545 -0.17843 88 12 H 1S 0.13568 -0.09604 -0.15138 -0.08004 -0.03901 89 2S 0.30646 -0.07174 -0.00544 -0.15334 -0.08889 90 13 C 1S 0.01057 -0.00194 -0.00564 0.00057 0.00049 91 2S 0.22159 0.11153 -0.14304 0.03845 0.00130 92 2PX 0.01186 -0.08971 0.05246 -0.02683 -0.01106 93 2PY 0.06007 -0.04635 0.01278 -0.08214 -0.10427 94 2PZ 0.02631 0.02392 -0.05360 0.01266 0.01971 95 3S -1.04976 0.36180 0.14604 -0.40896 -0.06146 96 3PX 0.26661 0.06403 -0.08794 0.49483 0.30587 97 3PY -0.60434 0.28656 -0.05298 0.23855 0.33723 98 3PZ -0.33242 0.12062 0.06406 -0.23302 -0.27342 99 4XX 0.04119 -0.13280 0.14211 0.00553 0.12856 100 4YY 0.03785 -0.00501 -0.02575 -0.01659 -0.01069 101 4ZZ -0.09552 0.13794 -0.11243 0.00442 -0.11096 102 4XY 0.11056 0.00238 0.08324 -0.09556 -0.12851 103 4XZ -0.02670 -0.12971 -0.06027 -0.00603 0.02444 104 4YZ 0.02616 0.09280 0.08329 0.03132 0.04111 105 14 H 1S -0.01611 -0.01206 -0.03657 -0.07719 -0.11724 106 2S -0.14029 0.03173 0.02746 -0.05867 0.00218 107 15 C 1S 0.00302 -0.01244 0.01653 0.03854 0.04054 108 2S 0.09600 -0.13854 -0.30484 0.52078 0.66693 109 2PX 0.02336 0.09942 0.05042 -0.03608 -0.08005 110 2PY -0.05262 0.04584 0.10047 -0.08086 -0.11017 111 2PZ 0.13691 0.17925 0.08531 -0.03682 -0.02428 112 3S -0.40229 0.40335 0.22309 -1.67202 -2.00307 113 3PX 0.09064 0.01325 -0.10968 -0.13753 0.05663 114 3PY 0.48570 -0.82753 -0.24387 0.11725 -0.15676 115 3PZ -0.55228 0.03259 -0.03945 0.12204 -0.22968 116 4XX 0.06465 0.19561 0.24490 0.11579 0.17214 117 4YY -0.01420 -0.09010 -0.02470 -0.20071 -0.41693 118 4ZZ -0.05015 -0.12454 -0.15389 0.04988 0.16160 119 4XY -0.09355 0.09794 -0.03347 0.03895 0.02809 120 4XZ 0.36882 0.01379 0.07861 -0.11702 -0.02019 121 4YZ 0.15307 0.17184 -0.06025 -0.00065 0.00597 122 16 H 1S -0.05340 0.21888 0.07002 0.30148 0.54563 123 2S -0.12969 0.19862 -0.00319 0.04330 0.09892 124 17 C 1S -0.01056 0.00195 -0.00564 -0.00056 -0.00046 125 2S -0.22201 -0.11151 -0.14257 -0.03841 -0.00104 126 2PX -0.01170 0.08971 0.05235 0.02681 0.01095 127 2PY 0.06002 -0.04637 -0.01288 -0.08218 -0.10442 128 2PZ -0.02643 -0.02394 -0.05348 -0.01273 -0.01973 129 3S 1.04981 -0.36182 0.14490 0.40879 0.06107 130 3PX -0.26711 -0.06423 -0.08778 -0.49485 -0.30579 131 3PY -0.60486 0.28655 0.05377 0.23833 0.33720 132 3PZ 0.33235 -0.12042 0.06359 0.23318 0.27357 133 4XX -0.04077 0.13288 0.14229 -0.00543 -0.12842 134 4YY -0.03809 0.00480 -0.02557 0.01645 0.01035 135 4ZZ 0.09547 -0.13774 -0.11281 -0.00434 0.11126 136 4XY 0.11026 0.00228 -0.08328 -0.09570 -0.12879 137 4XZ 0.02661 0.12980 -0.05998 0.00601 -0.02448 138 4YZ 0.02596 0.09289 -0.08323 0.03130 0.04111 139 18 H 1S 0.01625 0.01217 -0.03651 0.07728 0.11744 140 2S 0.14062 -0.03169 0.02727 0.05866 -0.00230 141 19 O 1S -0.00010 -0.02235 0.00781 -0.01886 0.02677 142 2S -0.12194 -0.39607 0.25933 0.18276 0.07232 143 2PX -0.09358 0.00186 0.02031 -0.15854 0.09710 144 2PY -0.05863 0.03288 0.01451 0.23866 -0.16011 145 2PZ 0.02267 0.04937 -0.00484 0.18448 -0.06421 146 3S 0.19075 1.43616 -0.76448 -0.00903 -0.64342 147 3PX 0.13864 0.38663 0.15033 0.23644 -0.26080 148 3PY 0.16990 0.03716 -0.29035 -0.29594 0.03691 149 3PZ 0.03418 -0.28026 -0.13193 -0.35140 0.11213 150 4XX -0.12787 -0.05602 -0.08355 0.06529 -0.05280 151 4YY 0.11807 -0.30481 0.11153 -0.18231 0.25526 152 4ZZ -0.00859 0.11151 0.07586 0.13890 -0.08239 153 4XY 0.09231 -0.21990 0.08719 0.12764 0.02223 154 4XZ 0.03404 -0.05508 -0.12838 -0.00508 -0.04828 155 4YZ -0.22150 0.06068 0.07788 -0.11211 0.02982 156 20 C 1S 0.00002 0.00002 -0.02604 -0.00002 0.00001 157 2S 0.00030 0.00004 -0.39807 -0.00007 0.00018 158 2PX 0.00009 0.00001 -0.04355 0.00006 0.00004 159 2PY -0.06944 0.12165 0.00011 -0.31921 0.09220 160 2PZ 0.00000 0.00002 -0.04289 -0.00002 0.00000 161 3S -0.00073 -0.00021 1.40577 0.00045 -0.00023 162 3PX -0.00049 -0.00045 0.19728 0.00005 0.00034 163 3PY 0.04019 -0.02075 -0.00001 0.15510 -0.19554 164 3PZ 0.00008 -0.00036 -0.46798 0.00000 0.00059 165 4XX -0.00021 -0.00001 0.08928 -0.00002 -0.00018 166 4YY 0.00015 0.00008 0.11907 0.00002 0.00006 167 4ZZ 0.00004 -0.00006 -0.18206 0.00001 0.00012 168 4XY 0.14792 -0.08355 -0.00020 0.45339 -0.28905 169 4XZ 0.00018 -0.00002 -0.02980 0.00018 0.00011 170 4YZ -0.08657 0.08644 0.00011 -0.38467 0.23627 171 21 H 1S 0.00007 -0.00008 -0.21560 -0.00011 0.00025 172 2S -0.00012 -0.00023 -0.14147 -0.00003 0.00022 173 22 H 1S 0.00004 0.00022 0.06534 -0.00010 -0.00028 174 2S 0.00009 0.00015 -0.02620 -0.00001 -0.00013 175 23 O 1S 0.00005 0.02236 0.00781 0.01887 -0.02676 176 2S 0.12177 0.39623 0.25955 -0.18239 -0.07242 177 2PX 0.09374 -0.00175 0.02021 0.15853 -0.09707 178 2PY -0.05873 0.03288 -0.01461 0.23863 -0.16020 179 2PZ -0.02274 -0.04946 -0.00474 -0.18448 0.06435 180 3S -0.18951 -1.43670 -0.76504 0.00811 0.64358 181 3PX -0.13854 -0.38684 0.15025 -0.23651 0.26062 182 3PY 0.16980 0.03714 0.29050 -0.29581 0.03710 183 3PZ -0.03417 0.28038 -0.13204 0.35136 -0.11262 184 4XX 0.12746 0.05588 -0.08346 -0.06529 0.05295 185 4YY -0.11821 0.30472 0.11149 0.18244 -0.25525 186 4ZZ 0.00883 -0.11114 0.07595 -0.13886 0.08225 187 4XY 0.09258 -0.21996 -0.08740 0.12753 0.02270 188 4XZ -0.03386 0.05501 -0.12845 0.00526 0.04837 189 4YZ -0.22146 0.06049 -0.07771 -0.11213 0.03017 141 142 143 144 145 V V V V V Eigenvalues -- 2.00906 2.02538 2.04854 2.05062 2.07266 1 1 C 1S 0.02111 0.01028 -0.01891 -0.02398 0.02177 2 2S -0.58250 -0.18626 0.20085 -0.01399 -0.17689 3 2PX -0.04993 0.02178 -0.00597 -0.31378 0.07094 4 2PY -0.20059 -0.03378 0.09515 0.06434 -0.06319 5 2PZ -0.01208 0.06055 -0.00742 0.24061 -0.09421 6 3S 0.67298 0.15936 0.06577 0.06668 -0.24138 7 3PX 0.00074 0.12555 0.34650 0.48836 -0.00433 8 3PY 0.79400 -0.10844 -0.32775 -0.76074 0.05237 9 3PZ 0.12053 -0.31015 0.01465 -0.41668 0.45152 10 4XX 0.01959 -0.04137 -0.12846 0.07142 0.09945 11 4YY -0.08706 -0.11611 0.08186 0.00390 -0.01945 12 4ZZ 0.17919 0.18268 -0.02151 -0.11388 -0.02280 13 4XY -0.01120 0.17100 0.16389 0.14631 0.08116 14 4XZ 0.00190 0.22348 0.12214 -0.10010 -0.01694 15 4YZ -0.05480 -0.08626 -0.04896 -0.18598 0.17194 16 2 C 1S -0.00164 0.00977 -0.03262 -0.02812 -0.00902 17 2S 0.18955 -0.41927 0.00130 -0.41661 0.15109 18 2PX -0.19001 -0.02172 -0.06141 -0.09851 0.01541 19 2PY -0.06435 0.12626 -0.01930 -0.03470 -0.08668 20 2PZ 0.07213 -0.09202 0.04074 0.02918 -0.01489 21 3S -0.04000 -0.08508 0.67449 1.11596 0.19958 22 3PX -0.10084 0.09876 0.04140 0.57497 0.25795 23 3PY 0.33347 -0.53056 0.10628 -0.03630 0.28505 24 3PZ -0.37454 0.64106 -0.06230 -0.77188 0.13012 25 4XX 0.02118 0.17321 -0.06947 -0.06379 -0.12578 26 4YY -0.05371 0.07500 -0.20100 0.00936 -0.18976 27 4ZZ 0.04363 -0.20069 0.22088 0.07227 0.29566 28 4XY 0.11438 -0.00838 -0.15206 0.06921 0.05847 29 4XZ 0.13797 0.01246 0.04852 0.11344 0.06879 30 4YZ -0.03273 0.28559 -0.22159 0.02130 0.07027 31 3 H 1S -0.14580 0.41691 -0.29966 -0.29787 -0.13308 32 2S -0.16329 0.24823 -0.07114 -0.33144 0.09094 33 4 C 1S -0.00164 0.00984 -0.03259 0.02804 -0.00910 34 2S 0.18995 -0.41855 0.00160 0.41802 0.14887 35 2PX -0.19006 -0.02149 -0.06138 0.09870 0.01477 36 2PY 0.06434 -0.12616 0.01923 -0.03406 0.08679 37 2PZ 0.07241 -0.09222 0.04083 -0.02906 -0.01478 38 3S -0.04098 -0.08783 0.67333 -1.11413 0.20361 39 3PX -0.10092 0.09859 0.04072 -0.57412 0.26069 40 3PY -0.33423 0.52972 -0.10660 -0.03927 -0.28419 41 3PZ -0.37617 0.64335 -0.06311 0.77137 0.12527 42 4XX 0.02099 0.17348 -0.06950 0.06284 -0.12574 43 4YY -0.05371 0.07514 -0.20122 -0.01044 -0.18985 44 4ZZ 0.04378 -0.20117 0.22116 -0.07041 0.29589 45 4XY -0.11447 0.00837 0.15219 0.06876 -0.05883 46 4XZ 0.13804 0.01214 0.04859 -0.11335 0.06926 47 4YZ 0.03270 -0.28547 0.22132 0.02153 -0.07068 48 5 H 1S -0.14617 0.41778 -0.29978 0.29633 -0.13440 49 2S -0.16385 0.24900 -0.07140 0.33134 0.08917 50 6 H 1S 0.18471 0.03956 -0.15474 -0.18236 0.06572 51 2S 0.19422 -0.07052 -0.16921 -0.24684 -0.01297 52 7 C 1S 0.01155 0.00522 -0.02059 0.03292 0.01545 53 2S -0.04685 0.09588 0.08095 0.80758 0.00881 54 2PX -0.00641 -0.05310 -0.04886 0.03694 -0.06317 55 2PY 0.02107 0.05392 0.03171 -0.02455 -0.02409 56 2PZ 0.07537 0.00013 -0.01252 -0.19987 -0.00594 57 3S -0.35964 0.00567 0.11541 -1.69603 -0.35777 58 3PX -0.11731 0.23972 -0.09044 -0.48629 0.04583 59 3PY -0.02155 -0.07261 0.03635 -0.48540 0.10042 60 3PZ 0.02540 -0.03219 -0.03844 0.43522 0.01995 61 4XX -0.12998 -0.06687 0.11996 0.05271 -0.25509 62 4YY 0.04124 -0.07400 -0.18748 0.04252 0.16560 63 4ZZ 0.09516 0.14842 0.01184 -0.15567 0.08539 64 4XY 0.05938 0.02916 0.20444 0.25938 0.08677 65 4XZ -0.05328 0.11330 -0.01240 0.16907 -0.17670 66 4YZ 0.19159 -0.02295 -0.18805 -0.07738 0.17015 67 8 H 1S 0.04572 0.07954 -0.22543 0.01653 0.04831 68 2S -0.01762 0.10787 0.06235 -0.09270 0.05076 69 9 H 1S 0.16774 -0.05889 -0.00187 0.15616 0.25993 70 2S 0.05487 -0.07591 0.00514 0.14839 -0.06929 71 10 C 1S 0.01161 0.00517 -0.02056 -0.03284 0.01570 72 2S -0.04601 0.09454 0.08085 -0.80798 0.01353 73 2PX -0.00646 -0.05319 -0.04888 -0.03715 -0.06313 74 2PY -0.02104 -0.05390 -0.03163 -0.02438 0.02428 75 2PZ 0.07524 0.00045 -0.01238 0.19983 -0.00688 76 3S -0.36223 0.00850 0.11459 1.69462 -0.36922 77 3PX -0.11675 0.24065 -0.09028 0.48627 0.04355 78 3PY 0.02197 0.07100 -0.03639 -0.48571 -0.09748 79 3PZ 0.02595 -0.03288 -0.03842 -0.43553 0.02229 80 4XX -0.12996 -0.06711 0.12001 -0.05415 -0.25505 81 4YY 0.04140 -0.07407 -0.18786 -0.04119 0.16578 82 4ZZ 0.09497 0.14885 0.01224 0.15577 0.08483 83 4XY -0.05945 -0.02864 -0.20421 0.25924 -0.08795 84 4XZ -0.05324 0.11283 -0.01266 -0.16996 -0.17623 85 4YZ -0.19145 0.02300 0.18803 -0.07852 -0.16951 86 11 H 1S 0.04595 0.07955 -0.22541 -0.01623 0.04853 87 2S -0.01731 0.10815 0.06256 0.09267 0.05056 88 12 H 1S 0.16778 -0.05910 -0.00186 -0.15474 0.26108 89 2S 0.05481 -0.07604 0.00516 -0.14867 -0.06860 90 13 C 1S 0.01511 0.01757 0.01796 -0.02829 -0.00092 91 2S -0.02612 0.25349 0.41914 -0.96885 -0.04767 92 2PX -0.05470 -0.08305 -0.06114 0.26833 0.03617 93 2PY 0.08021 0.11881 0.16716 0.00323 0.03155 94 2PZ 0.02606 0.04645 0.01446 -0.14362 -0.03836 95 3S -0.24699 -0.36067 -0.43467 3.85728 0.24760 96 3PX 0.06584 0.20524 0.23390 -1.59704 -0.09048 97 3PY -0.14520 -0.13112 -0.15297 2.45582 -0.17261 98 3PZ -0.02780 -0.06839 -0.12213 0.85814 -0.02582 99 4XX -0.02341 0.02008 0.15855 -0.03325 0.20482 100 4YY -0.05652 -0.18297 -0.31644 -0.01138 -0.04734 101 4ZZ 0.13970 0.22447 0.22380 0.13784 -0.13285 102 4XY 0.33951 0.10509 -0.11373 -0.02147 -0.02508 103 4XZ 0.05315 0.02568 0.09589 -0.14505 0.00446 104 4YZ -0.20198 -0.03774 0.08416 -0.03501 0.06208 105 14 H 1S 0.29483 0.10039 -0.06596 0.20087 -0.11038 106 2S -0.10477 -0.11176 -0.06273 0.75854 0.00029 107 15 C 1S 0.02109 0.01030 -0.01892 0.02410 0.02169 108 2S -0.58279 -0.18667 0.20037 0.01372 -0.17701 109 2PX -0.04998 0.02242 -0.00580 0.31395 0.06923 110 2PY 0.20058 0.03390 -0.09499 0.06482 0.06295 111 2PZ -0.01176 0.06006 -0.00749 -0.24115 -0.09297 112 3S 0.67372 0.16091 0.06637 -0.06918 -0.24249 113 3PX 0.00108 0.12429 0.34672 -0.48832 -0.00127 114 3PY -0.79356 0.10798 0.32724 -0.76151 -0.04855 115 3PZ 0.12006 -0.30900 0.01537 0.41902 0.45084 116 4XX 0.01954 -0.04176 -0.12843 -0.07100 0.10012 117 4YY -0.08696 -0.11565 0.08178 -0.00361 -0.01963 118 4ZZ 0.17916 0.18280 -0.02142 0.11339 -0.02345 119 4XY 0.01124 -0.17076 -0.16424 0.14622 -0.08226 120 4XZ 0.00183 0.22359 0.12202 0.09953 -0.01775 121 4YZ 0.05468 0.08579 0.04885 -0.18706 -0.17134 122 16 H 1S 0.18442 0.03915 -0.15472 0.18277 0.06513 123 2S 0.19403 -0.07028 -0.16907 0.24704 -0.01435 124 17 C 1S 0.01510 0.01761 0.01798 0.02824 -0.00107 125 2S -0.02631 0.25526 0.41930 0.96778 -0.05312 126 2PX -0.05464 -0.08359 -0.06111 -0.26795 0.03779 127 2PY -0.08023 -0.11872 -0.16711 0.00335 -0.03168 128 2PZ 0.02600 0.04669 0.01436 0.14334 -0.03918 129 3S -0.24594 -0.36707 -0.43612 -3.85491 0.26906 130 3PX 0.06560 0.20807 0.23451 1.59555 -0.10015 131 3PY 0.14436 0.13512 0.15382 2.45699 0.15962 132 3PZ -0.02758 -0.07001 -0.12257 -0.85642 -0.02132 133 4XX -0.02330 0.02039 0.15877 0.03401 0.20530 134 4YY -0.05683 -0.18302 -0.31635 0.01186 -0.04730 135 4ZZ 0.13991 0.22408 0.22346 -0.13917 -0.13283 136 4XY -0.33949 -0.10493 0.11378 -0.02134 0.02502 137 4XZ 0.05283 0.02606 0.09605 0.14477 0.00411 138 4YZ 0.20185 0.03727 -0.08456 -0.03524 -0.06169 139 18 H 1S 0.29484 0.09992 -0.06611 -0.20159 -0.10919 140 2S -0.10458 -0.11301 -0.06301 -0.75824 0.00449 141 19 O 1S 0.00586 0.00522 0.00857 0.00631 0.00692 142 2S 0.45922 -0.18914 0.20954 -0.16164 0.11356 143 2PX 0.01641 -0.01128 0.01056 -0.09162 0.14112 144 2PY 0.10529 0.00422 0.04909 -0.05429 -0.05856 145 2PZ -0.02283 0.11227 0.00463 0.00635 0.04031 146 3S -1.01399 0.31803 -0.50383 0.04561 -0.43108 147 3PX 0.02424 -0.10616 -0.10767 0.09924 -0.23559 148 3PY -0.30700 -0.05582 -0.13328 0.06939 -0.03213 149 3PZ 0.07154 -0.32444 0.06586 -0.02056 -0.28400 150 4XX 0.05878 0.11086 0.03822 0.01459 -0.12445 151 4YY 0.10967 -0.03673 0.01509 -0.02091 0.13710 152 4ZZ 0.02493 -0.12429 0.07077 -0.03244 0.03292 153 4XY 0.06791 -0.23387 -0.00032 -0.03330 -0.07747 154 4XZ 0.20051 -0.06725 0.09843 0.11060 -0.23231 155 4YZ 0.02283 -0.12908 -0.05470 -0.05937 -0.17024 156 20 C 1S -0.04259 0.02630 -0.01189 -0.00005 -0.01193 157 2S -0.15477 0.12271 0.11844 -0.00051 -0.33149 158 2PX 0.07144 0.00750 0.10259 0.00005 -0.02965 159 2PY 0.00004 0.00000 0.00004 -0.00294 -0.00007 160 2PZ -0.07284 0.05110 -0.02010 0.00006 0.05113 161 3S 1.31022 -0.47217 0.21365 0.00164 0.70640 162 3PX 0.12839 0.25781 -0.00909 0.00138 0.80265 163 3PY 0.00013 0.00005 -0.00002 -0.03812 0.00004 164 3PZ -0.19945 0.50161 0.03438 0.00040 0.22572 165 4XX 0.16455 -0.20053 -0.05867 -0.00068 -0.33652 166 4YY -0.29521 0.16525 -0.18958 0.00010 0.21711 167 4ZZ 0.14587 0.04165 0.24716 0.00057 0.12649 168 4XY 0.00011 0.00008 -0.00002 -0.05405 0.00002 169 4XZ 0.11321 0.01701 0.01504 -0.00030 -0.27395 170 4YZ 0.00008 -0.00013 0.00009 -0.03339 -0.00008 171 21 H 1S -0.29434 0.30342 0.00140 0.00059 0.39045 172 2S -0.10435 0.17071 -0.04837 0.00020 0.14706 173 22 H 1S -0.24810 -0.13704 -0.20690 -0.00071 -0.21873 174 2S -0.06111 -0.09584 -0.00628 -0.00031 -0.20322 175 23 O 1S 0.00588 0.00523 0.00857 -0.00631 0.00695 176 2S 0.45900 -0.18856 0.20957 0.16272 0.11296 177 2PX 0.01630 -0.01098 0.01060 0.09224 0.14089 178 2PY -0.10517 -0.00421 -0.04911 -0.05415 0.05891 179 2PZ -0.02268 0.11209 0.00474 -0.00629 0.04021 180 3S -1.01422 0.31713 -0.50392 -0.04826 -0.43136 181 3PX 0.02417 -0.10660 -0.10788 -0.10022 -0.23566 182 3PY 0.30694 0.05599 0.13326 0.06941 0.03157 183 3PZ 0.07118 -0.32403 0.06556 0.01998 -0.28386 184 4XX 0.05872 0.11074 0.03799 -0.01522 -0.12465 185 4YY 0.10971 -0.03627 0.01517 0.02156 0.13708 186 4ZZ 0.02497 -0.12441 0.07099 0.03273 0.03301 187 4XY -0.06791 0.23374 0.00035 -0.03334 0.07751 188 4XZ 0.20049 -0.06736 0.09826 -0.11125 -0.23208 189 4YZ -0.02254 0.12888 0.05493 -0.05858 0.17039 146 147 148 149 150 V V V V V Eigenvalues -- 2.10165 2.11857 2.12480 2.18823 2.19882 1 1 C 1S -0.01230 -0.01583 0.01542 -0.07759 -0.01116 2 2S 0.11024 -0.05068 -0.06233 -0.62881 -0.20658 3 2PX -0.03947 -0.03534 -0.10334 -0.00856 -0.03237 4 2PY 0.04674 -0.00631 -0.04353 -0.03529 -0.03772 5 2PZ 0.05318 0.01750 0.07341 -0.00923 0.00712 6 3S 0.01646 0.46809 -1.08096 2.90059 0.65697 7 3PX -0.06439 0.26129 0.58051 -0.24954 -0.44923 8 3PY -0.10112 0.35254 -0.19121 1.17246 0.20706 9 3PZ 0.02036 -0.09586 0.23204 0.02731 -0.08367 10 4XX 0.03871 -0.01353 0.18843 0.08746 -0.08774 11 4YY 0.01090 -0.04221 -0.19115 0.12123 0.04813 12 4ZZ -0.08709 0.05858 0.01387 -0.15241 0.04873 13 4XY -0.02255 0.07296 0.30357 -0.07953 -0.20590 14 4XZ 0.02276 0.15720 -0.10612 -0.06561 -0.10233 15 4YZ 0.01878 -0.01631 0.14966 0.11545 -0.22327 16 2 C 1S 0.00479 0.02021 0.01450 0.03402 0.01449 17 2S -0.19998 0.01749 -0.18411 0.39790 0.38040 18 2PX 0.00319 -0.03638 -0.11256 -0.03136 -0.14711 19 2PY 0.06176 -0.03721 0.05542 -0.08110 -0.06403 20 2PZ -0.07924 -0.02191 0.02833 -0.00918 0.05134 21 3S 0.16385 -0.31756 -0.29015 -1.60923 -0.67155 22 3PX -0.18811 0.04551 -0.09026 -0.18318 -0.04764 23 3PY -0.12623 0.03617 -0.11756 -0.05019 0.12564 24 3PZ 0.16698 -0.20809 -1.20927 -0.62176 -0.47790 25 4XX 0.04195 0.01494 0.04429 -0.13775 -0.12024 26 4YY 0.03399 0.06663 -0.09593 0.05890 -0.02235 27 4ZZ -0.01265 -0.03296 0.11581 0.04251 0.12181 28 4XY 0.03443 -0.01615 0.00242 0.04206 0.02758 29 4XZ -0.06892 0.01382 0.00932 -0.29589 0.07108 30 4YZ -0.11829 -0.01881 0.01053 0.01093 -0.12423 31 3 H 1S -0.04028 0.00757 -0.24834 0.01218 -0.16242 32 2S 0.07695 -0.03648 -0.37344 -0.02633 -0.09549 33 4 C 1S 0.00479 0.02025 -0.01455 0.03398 0.01432 34 2S -0.20057 0.01874 0.18413 0.39622 0.38452 35 2PX 0.00299 -0.03611 0.11257 -0.03141 -0.14741 36 2PY -0.06171 0.03719 0.05544 0.08125 0.06415 37 2PZ -0.07923 -0.02181 -0.02842 -0.00971 0.05286 38 3S 0.16403 -0.31983 0.29087 -1.60637 -0.67121 39 3PX -0.18737 0.04493 0.09042 -0.18406 -0.04786 40 3PY 0.12619 -0.03707 -0.11806 0.05182 -0.12890 41 3PZ 0.16537 -0.20726 1.20987 -0.61825 -0.47995 42 4XX 0.04204 0.01473 -0.04452 -0.13723 -0.12302 43 4YY 0.03373 0.06674 0.09539 0.05886 -0.02119 44 4ZZ -0.01242 -0.03303 -0.11509 0.04223 0.12267 45 4XY -0.03444 0.01619 0.00220 -0.04201 -0.02850 46 4XZ -0.06886 0.01386 -0.00948 -0.29638 0.07253 47 4YZ 0.11831 0.01893 0.01079 -0.01116 0.12293 48 5 H 1S -0.04066 0.00788 0.24794 0.01304 -0.16337 49 2S 0.07636 -0.03610 0.37386 -0.02544 -0.09662 50 6 H 1S -0.02771 0.04318 0.18927 -0.14302 -0.06346 51 2S -0.01416 0.13646 -0.04946 0.27098 0.02091 52 7 C 1S 0.00579 0.00377 0.02850 0.01721 -0.01176 53 2S 0.30298 -0.15411 0.07986 0.12858 0.24155 54 2PX -0.04429 -0.02181 0.04761 -0.03267 0.01226 55 2PY 0.07953 -0.06428 -0.05548 0.02551 0.10932 56 2PZ -0.06791 0.07517 0.03410 0.08239 -0.04050 57 3S -0.25869 -0.05590 -0.63404 -0.90043 -0.14154 58 3PX -0.10261 -0.46705 -0.67558 0.21144 0.14923 59 3PY -0.13955 0.08183 -0.30441 -0.01690 -0.12979 60 3PZ 0.24729 -0.08524 -0.04812 0.53884 0.18807 61 4XX 0.18260 0.11153 0.08174 0.25846 0.05376 62 4YY -0.06187 0.07633 -0.10672 0.08399 -0.20704 63 4ZZ -0.14164 -0.15053 0.07649 -0.33560 0.07296 64 4XY 0.15658 0.38464 -0.23102 -0.13859 -0.16337 65 4XZ -0.21920 -0.27763 -0.15877 0.07125 0.04532 66 4YZ -0.02260 0.02479 -0.08640 0.07317 -0.06037 67 8 H 1S -0.22830 -0.38279 -0.12597 0.09955 0.10228 68 2S -0.03281 0.03647 -0.13347 0.01354 -0.10777 69 9 H 1S 0.12330 0.32552 0.11882 -0.12931 -0.14957 70 2S -0.03626 0.14130 0.18995 -0.04445 -0.03252 71 10 C 1S 0.00586 0.00372 -0.02849 0.01713 -0.01156 72 2S 0.30409 -0.15487 -0.07925 0.12810 0.24460 73 2PX -0.04430 -0.02184 -0.04771 -0.03258 0.01176 74 2PY -0.07936 0.06412 -0.05565 -0.02557 -0.10934 75 2PZ -0.06818 0.07536 -0.03431 0.08226 -0.04081 76 3S -0.26142 -0.05404 0.63328 -0.89735 -0.15228 77 3PX -0.10306 -0.46593 0.67641 0.21002 0.15467 78 3PY 0.13986 -0.08197 -0.30418 0.01504 0.13297 79 3PZ 0.24796 -0.08537 0.04840 0.53806 0.19066 80 4XX 0.18270 0.11167 -0.08178 0.25816 0.05378 81 4YY -0.06203 0.07632 0.10670 0.08420 -0.20714 82 4ZZ -0.14160 -0.15062 -0.07652 -0.33557 0.07269 83 4XY -0.15637 -0.38465 -0.23096 0.13878 0.16487 84 4XZ -0.21947 -0.27763 0.15860 0.07094 0.04378 85 4YZ 0.02297 -0.02510 -0.08638 -0.07263 0.06051 86 11 H 1S -0.22834 -0.38262 0.12625 0.09913 0.10365 87 2S -0.03277 0.03656 0.13356 0.01321 -0.10633 88 12 H 1S 0.12354 0.32518 -0.11890 -0.12905 -0.14956 89 2S -0.03607 0.14087 -0.19030 -0.04401 -0.03379 90 13 C 1S -0.02289 0.00591 -0.01304 0.04506 -0.00307 91 2S -0.32461 0.05884 -0.55937 0.24047 -0.06055 92 2PX 0.01384 -0.06915 0.19657 -0.01370 0.02459 93 2PY -0.16814 -0.01489 0.06058 0.15139 -0.01479 94 2PZ -0.02262 0.01149 -0.07797 -0.00060 0.01544 95 3S 0.31420 -0.38827 1.86948 -1.03859 0.08325 96 3PX -0.18630 0.25641 -1.02474 0.54980 -0.05373 97 3PY 0.29023 0.08211 0.87388 -0.11497 -0.01606 98 3PZ 0.12879 -0.09279 0.25868 -0.28448 0.11540 99 4XX -0.20960 -0.15886 0.30842 -0.06464 -0.10532 100 4YY 0.28221 0.09024 -0.00393 -0.11486 0.00220 101 4ZZ -0.16790 0.03414 -0.25672 0.29992 0.11503 102 4XY 0.05915 0.10166 0.10057 0.12174 0.02818 103 4XZ -0.02693 0.17126 0.12222 0.39332 -0.15941 104 4YZ 0.00954 -0.03442 -0.05518 -0.04962 -0.09694 105 14 H 1S 0.06569 0.15791 0.10697 0.24195 0.02291 106 2S 0.07261 -0.12124 0.31241 -0.19318 0.04663 107 15 C 1S -0.01230 -0.01584 -0.01541 -0.07753 -0.01129 108 2S 0.11035 -0.05059 0.06214 -0.62813 -0.20765 109 2PX -0.03979 -0.03488 0.10355 -0.00891 -0.03206 110 2PY -0.04691 0.00635 -0.04352 0.03518 0.03748 111 2PZ 0.05343 0.01731 -0.07354 -0.00938 0.00761 112 3S 0.01527 0.46929 1.08086 2.89815 0.66385 113 3PX -0.06390 0.26077 -0.58107 -0.24988 -0.45371 114 3PY 0.10279 -0.35381 -0.19041 -1.17060 -0.20954 115 3PZ 0.02072 -0.09653 -0.23152 0.02745 -0.08478 116 4XX 0.03898 -0.01394 -0.18832 0.08763 -0.08673 117 4YY 0.01090 -0.04208 0.19127 0.12154 0.04664 118 4ZZ -0.08735 0.05885 -0.01404 -0.15291 0.04919 119 4XY 0.02226 -0.07258 0.30328 0.07955 0.20743 120 4XZ 0.02259 0.15749 0.10621 -0.06580 -0.10263 121 4YZ -0.01874 0.01632 0.14943 -0.11534 0.22348 122 16 H 1S -0.02793 0.04324 -0.18945 -0.14327 -0.06279 123 2S -0.01468 0.13693 0.04898 0.27057 0.02081 124 17 C 1S -0.02294 0.00596 0.01303 0.04503 -0.00311 125 2S -0.32596 0.06048 0.55921 0.23999 -0.05815 126 2PX 0.01419 -0.06968 -0.19647 -0.01358 0.02405 127 2PY 0.16804 0.01501 0.06048 -0.15149 0.01355 128 2PZ -0.02265 0.01174 0.07793 -0.00079 0.01561 129 3S 0.32038 -0.39490 -1.86858 -1.03473 0.07695 130 3PX -0.18920 0.25980 1.02419 0.54775 -0.04953 131 3PY -0.29362 -0.07860 0.87444 0.11401 0.02050 132 3PZ 0.12965 -0.09396 -0.25799 -0.28334 0.11472 133 4XX -0.20912 -0.15946 -0.30809 -0.06425 -0.10728 134 4YY 0.28226 0.09015 0.00393 -0.11487 0.00310 135 4ZZ -0.16828 0.03466 0.25643 0.29959 0.11565 136 4XY -0.05929 -0.10163 0.10075 -0.12218 -0.02902 137 4XZ -0.02670 0.17096 -0.12230 0.39321 -0.16049 138 4YZ -0.00909 0.03435 -0.05565 0.04937 0.09775 139 18 H 1S 0.06602 0.15754 -0.10735 0.24210 0.02307 140 2S 0.07372 -0.12246 -0.31225 -0.19253 0.04467 141 19 O 1S -0.00282 -0.00320 0.00106 0.00065 0.01172 142 2S 0.17775 -0.34863 0.06694 -0.09648 -0.02420 143 2PX 0.03613 0.00802 0.05570 -0.03391 0.15633 144 2PY 0.05517 -0.08331 -0.01291 -0.02655 -0.09443 145 2PZ 0.09960 -0.09150 0.06057 0.04444 -0.07671 146 3S -0.33961 0.83981 -0.30353 0.18775 -0.17192 147 3PX -0.22718 0.12768 -0.23593 0.25190 -0.20437 148 3PY -0.10435 0.24536 0.00921 -0.04635 0.00336 149 3PZ -0.25157 0.25089 -0.18928 -0.26797 -0.00660 150 4XX 0.23839 0.00330 -0.18093 -0.05836 0.14188 151 4YY 0.07942 -0.13116 0.03728 0.05869 0.03262 152 4ZZ -0.29036 0.01433 0.15577 -0.03658 -0.12776 153 4XY -0.17623 0.03744 -0.04478 0.01718 -0.20939 154 4XZ 0.05060 0.04439 -0.21978 -0.08484 0.15019 155 4YZ -0.19112 0.19974 -0.11914 -0.06135 0.05793 156 20 C 1S -0.00104 0.02331 -0.00005 -0.02449 -0.00807 157 2S 0.09757 0.10606 -0.00043 -0.38145 -0.48563 158 2PX 0.04439 0.01575 0.00002 -0.10723 -0.13009 159 2PY 0.00008 -0.00005 0.00916 0.00004 -0.00039 160 2PZ 0.02213 0.04389 -0.00004 -0.03178 0.05176 161 3S 0.04572 -0.81857 0.00211 0.96941 0.55504 162 3PX 0.49824 -0.52085 0.00144 0.76536 1.10284 163 3PY 0.00001 -0.00004 0.03227 -0.00008 0.00062 164 3PZ 0.82734 -0.42515 0.00082 0.28328 0.16260 165 4XX -0.24827 0.01249 -0.00047 -0.13589 -0.18366 166 4YY -0.04321 0.18217 -0.00002 0.11563 0.24803 167 4ZZ 0.29970 -0.24967 0.00056 0.04961 -0.05607 168 4XY -0.00002 -0.00002 -0.02075 -0.00045 -0.00009 169 4XZ 0.28527 -0.39504 0.00034 -0.01685 -0.53940 170 4YZ 0.00017 -0.00008 -0.00719 -0.00025 -0.00113 171 21 H 1S 0.23210 0.10841 0.00024 0.12394 0.46757 172 2S 0.26739 -0.22503 0.00037 0.23237 0.27679 173 22 H 1S -0.54513 0.52510 -0.00102 -0.24128 -0.06713 174 2S -0.21015 0.08078 -0.00037 -0.23206 -0.15755 175 23 O 1S -0.00282 -0.00319 -0.00103 0.00058 0.01186 176 2S 0.17791 -0.34886 -0.06556 -0.09613 -0.02694 177 2PX 0.03615 0.00787 -0.05549 -0.03367 0.15514 178 2PY -0.05509 0.08330 -0.01307 0.02632 0.09547 179 2PZ 0.09965 -0.09155 -0.06024 0.04420 -0.07638 180 3S -0.34030 0.84017 0.29982 0.18901 -0.16922 181 3PX -0.22752 0.12795 0.23522 0.25233 -0.20238 182 3PY 0.10416 -0.24523 0.01021 0.04639 -0.00446 183 3PZ -0.25167 0.25110 0.18814 -0.26735 -0.00732 184 4XX 0.23806 0.00348 0.18083 -0.05857 0.14209 185 4YY 0.07975 -0.13128 -0.03668 0.05857 0.03230 186 4ZZ -0.29031 0.01423 -0.15580 -0.03648 -0.12788 187 4XY 0.17616 -0.03729 -0.04451 -0.01753 0.20845 188 4XZ 0.05067 0.04459 0.21952 -0.08446 0.14867 189 4YZ 0.19138 -0.19991 -0.11837 0.06094 -0.05896 151 152 153 154 155 V V V V V Eigenvalues -- 2.20269 2.23605 2.25154 2.30637 2.35097 1 1 C 1S 0.02041 -0.00654 -0.02843 -0.03491 0.02021 2 2S 0.25339 -0.52693 0.25415 0.24317 0.06189 3 2PX -0.04896 0.22019 -0.01135 0.01512 0.01029 4 2PY 0.00636 -0.15305 0.10356 0.15004 -0.04360 5 2PZ -0.07556 0.05557 -0.01055 0.02875 -0.01450 6 3S -1.02101 0.81481 0.25953 0.83409 -0.49824 7 3PX 0.41827 0.41250 -0.06187 0.03800 -0.19668 8 3PY -0.49019 0.96710 -0.12647 -0.11427 -0.25372 9 3PZ 0.15670 -0.20315 0.00673 0.11288 0.08814 10 4XX -0.11802 -0.01928 -0.12696 -0.00846 -0.07502 11 4YY 0.18323 -0.08009 0.12918 0.02490 0.24051 12 4ZZ -0.07245 0.18813 -0.09242 -0.11896 -0.16853 13 4XY 0.14921 0.12526 -0.10127 0.00384 -0.22165 14 4XZ 0.03801 0.18901 -0.06090 0.11622 -0.13022 15 4YZ 0.03416 -0.00360 0.10378 0.24266 0.09136 16 2 C 1S 0.01586 0.03427 -0.01075 0.00247 -0.00086 17 2S -0.58211 0.63227 -0.16892 -0.04513 0.02284 18 2PX 0.03337 0.08240 -0.06510 -0.08124 0.09012 19 2PY 0.00886 0.11626 -0.01088 0.04673 -0.01070 20 2PZ -0.21262 0.17794 -0.02650 0.03188 0.00397 21 3S 0.12311 -1.62809 0.56993 0.08899 -0.13625 22 3PX -0.04453 0.07606 0.09572 0.00627 0.35814 23 3PY -0.46133 0.52236 -0.11461 0.41622 -0.05863 24 3PZ 0.59317 -1.50912 0.13356 -0.02563 -0.14855 25 4XX 0.37876 -0.20886 0.04342 0.02255 0.04202 26 4YY -0.15515 -0.07771 -0.02293 -0.08270 0.02349 27 4ZZ -0.13021 0.23917 0.00259 0.10611 -0.10921 28 4XY -0.09933 -0.08749 0.08147 -0.03634 0.11161 29 4XZ -0.19349 0.01015 0.24613 0.15798 0.11826 30 4YZ -0.12513 -0.26293 -0.13752 0.12965 -0.04738 31 3 H 1S 0.19472 -0.39093 -0.07474 -0.05850 0.01168 32 2S 0.22964 -0.32948 0.02771 -0.11546 -0.04211 33 4 C 1S -0.01596 -0.03434 0.01074 -0.00247 -0.00090 34 2S 0.57942 -0.63338 0.16810 0.04527 0.02245 35 2PX -0.03203 -0.08237 0.06518 0.08112 0.08956 36 2PY 0.00833 0.11614 -0.01110 0.04678 0.01064 37 2PZ 0.21222 -0.17789 0.02648 -0.03185 0.00372 38 3S -0.11906 1.63141 -0.56825 -0.08904 -0.13687 39 3PX 0.04475 -0.07553 -0.09580 -0.00646 0.35658 40 3PY -0.45987 0.52163 -0.11433 0.41612 0.05856 41 3PZ -0.58987 1.51063 -0.13291 0.02571 -0.14755 42 4XX -0.37772 0.20914 -0.04336 -0.02266 0.04193 43 4YY 0.15535 0.07782 0.02332 0.08254 0.02338 44 4ZZ 0.12901 -0.23943 -0.00284 -0.10585 -0.10890 45 4XY -0.09923 -0.08741 0.08159 -0.03629 -0.11151 46 4XZ 0.19263 -0.00983 -0.24586 -0.15806 0.11811 47 4YZ -0.12611 -0.26272 -0.13757 0.12978 0.04799 48 5 H 1S -0.19330 0.39088 0.07491 0.05842 0.01148 49 2S -0.22885 0.32960 -0.02774 0.11543 -0.04144 50 6 H 1S -0.11138 0.16758 -0.14908 -0.12616 -0.15283 51 2S -0.03376 0.22587 -0.00778 -0.07778 -0.01096 52 7 C 1S -0.03337 0.02841 0.00351 0.01942 -0.01244 53 2S -0.41707 -0.01070 -0.12593 -0.01556 -0.10761 54 2PX 0.05870 -0.06107 0.05089 -0.07104 0.00752 55 2PY -0.00360 -0.01896 -0.03934 -0.08044 -0.05329 56 2PZ 0.01027 0.10256 0.02156 0.01561 -0.01080 57 3S 1.64605 -0.91709 0.20317 -0.38558 0.20552 58 3PX -0.64655 0.75275 -0.26650 0.33708 -0.02440 59 3PY 0.53880 -0.48503 0.04139 -0.10747 0.08616 60 3PZ -0.34010 0.02990 0.25425 0.49111 -0.20805 61 4XX -0.00941 -0.03072 0.32248 0.42755 -0.05547 62 4YY 0.02435 -0.07852 -0.04421 -0.14565 0.00851 63 4ZZ 0.02224 0.17045 -0.21799 -0.22212 0.02777 64 4XY 0.16503 0.27956 -0.25860 0.31071 0.05460 65 4XZ 0.16930 0.25276 0.02246 0.02261 -0.27745 66 4YZ 0.03725 -0.01043 0.07887 0.06857 0.06575 67 8 H 1S -0.19070 0.18102 -0.08841 -0.16113 -0.11795 68 2S -0.18111 0.25445 -0.15343 0.09666 0.09566 69 9 H 1S -0.01178 -0.11164 -0.14758 -0.08409 0.15052 70 2S 0.14580 -0.19934 0.07319 -0.19574 -0.00692 71 10 C 1S 0.03347 -0.02842 -0.00352 -0.01942 -0.01268 72 2S 0.41516 0.01012 0.12561 0.01580 -0.10923 73 2PX -0.05885 0.06117 -0.05080 0.07104 0.00756 74 2PY -0.00274 -0.01870 -0.03928 -0.08048 0.05312 75 2PZ -0.00991 -0.10258 -0.02158 -0.01572 -0.01111 76 3S -1.64529 0.91861 -0.20194 0.38538 0.21643 77 3PX 0.64556 -0.75343 0.26597 -0.33709 -0.02452 78 3PY 0.53769 -0.48533 0.04164 -0.10716 -0.08914 79 3PZ 0.33927 -0.03119 -0.25492 -0.49103 -0.21113 80 4XX 0.00908 0.03028 -0.32243 -0.42763 -0.05620 81 4YY -0.02261 0.07877 0.04397 0.14558 0.00908 82 4ZZ -0.02302 -0.17013 0.21824 0.22222 0.02793 83 4XY 0.16399 0.27918 -0.25893 0.31060 -0.05446 84 4XZ -0.16935 -0.25272 -0.02259 -0.02246 -0.27768 85 4YZ 0.03668 -0.01022 0.07889 0.06854 -0.06511 86 11 H 1S 0.19006 -0.18144 0.08812 0.16110 -0.11849 87 2S 0.18189 -0.25437 0.15344 -0.09669 0.09559 88 12 H 1S 0.01277 0.11205 0.14767 0.08412 0.15019 89 2S -0.14566 0.19954 -0.07301 0.19571 -0.00684 90 13 C 1S 0.00398 0.01991 -0.00082 0.00704 -0.00092 91 2S -0.24374 0.24553 0.05722 0.28359 0.32727 92 2PX 0.04312 -0.02633 -0.04207 -0.10663 -0.11173 93 2PY -0.14030 -0.09959 0.01803 0.01117 0.10908 94 2PZ -0.01364 0.04235 0.03171 0.02775 0.05319 95 3S 0.85304 -2.22574 0.15481 -0.72900 0.13503 96 3PX -0.55572 1.00029 0.03977 0.41431 0.04388 97 3PY 0.51587 -0.90468 0.20674 -0.10889 -0.28426 98 3PZ 0.11858 -0.67967 0.05171 -0.44270 0.02059 99 4XX 0.24185 0.10493 -0.13189 0.03938 0.15570 100 4YY -0.11286 -0.09577 0.04584 0.03744 -0.27394 101 4ZZ -0.07824 -0.06167 0.10890 -0.10066 0.11154 102 4XY -0.10982 -0.08899 -0.02785 -0.15990 -0.00036 103 4XZ 0.13442 0.04716 0.11486 0.29067 -0.10476 104 4YZ 0.10156 0.01722 0.11670 -0.17302 -0.01501 105 14 H 1S -0.01865 -0.14861 0.04205 0.01180 -0.05554 106 2S 0.24087 -0.36998 0.03124 -0.13737 -0.07111 107 15 C 1S -0.02039 0.00666 0.02849 0.03491 0.02041 108 2S -0.25207 0.52808 -0.25337 -0.24323 0.06479 109 2PX 0.04921 -0.22014 0.01123 -0.01518 0.01022 110 2PY 0.00599 -0.15315 0.10349 0.15004 0.04316 111 2PZ 0.07547 -0.05563 0.01071 -0.02867 -0.01463 112 3S 1.01783 -0.81966 -0.26232 -0.83386 -0.50790 113 3PX -0.41467 -0.41173 0.06259 -0.03807 -0.19730 114 3PY -0.48910 0.96875 -0.12551 -0.11429 0.25893 115 3PZ -0.15634 0.20368 -0.00729 -0.11294 0.08752 116 4XX 0.11871 0.01922 0.12678 0.00841 -0.07494 117 4YY -0.18346 0.07979 -0.12956 -0.02512 0.24081 118 4ZZ 0.07189 -0.18790 0.09288 0.11925 -0.16922 119 4XY 0.14766 0.12493 -0.10137 0.00396 0.22201 120 4XZ -0.03712 -0.18851 0.06097 -0.11629 -0.13000 121 4YZ 0.03199 -0.00356 0.10387 0.24272 -0.09082 122 16 H 1S 0.11168 -0.16723 0.14932 0.12616 -0.15304 123 2S 0.03369 -0.22630 0.00765 0.07777 -0.01190 124 17 C 1S -0.00392 -0.01997 0.00078 -0.00705 -0.00095 125 2S 0.24452 -0.24571 -0.05749 -0.28376 0.32777 126 2PX -0.04331 0.02629 0.04207 0.10669 -0.11204 127 2PY -0.14057 -0.09936 0.01825 0.01128 -0.10922 128 2PZ 0.01343 -0.04243 -0.03167 -0.02776 0.05333 129 3S -0.85451 2.22693 -0.15429 0.72914 0.13917 130 3PX 0.55648 -1.00078 -0.04020 -0.41439 0.04209 131 3PY 0.51599 -0.90550 0.20640 -0.10934 0.28334 132 3PZ -0.11944 0.67938 -0.05133 0.44271 0.02171 133 4XX -0.24090 -0.10474 0.13175 -0.03944 0.15584 134 4YY 0.11252 0.09590 -0.04577 -0.03715 -0.27383 135 4ZZ 0.07761 0.06114 -0.10894 0.10041 0.11120 136 4XY -0.10958 -0.08884 -0.02772 -0.15970 0.00024 137 4XZ -0.13291 -0.04756 -0.11518 -0.29083 -0.10467 138 4YZ 0.10076 0.01712 0.11675 -0.17316 0.01441 139 18 H 1S 0.01856 0.14830 -0.04209 -0.01185 -0.05545 140 2S -0.24136 0.37020 -0.03107 0.13745 -0.07072 141 19 O 1S -0.02254 0.02229 0.00919 0.00221 -0.01992 142 2S 0.32591 0.08388 -0.10884 -0.20044 -0.20903 143 2PX 0.14822 -0.01819 -0.01821 -0.07442 0.02098 144 2PY 0.12925 -0.00771 -0.05357 -0.01384 -0.00899 145 2PZ -0.05709 0.07094 0.07333 -0.00342 0.04245 146 3S -0.16952 -0.77347 0.12828 0.34955 0.81781 147 3PX -0.18806 -0.32819 -0.04939 0.25815 0.10124 148 3PY -0.10830 -0.14056 0.10586 -0.00668 0.22313 149 3PZ 0.14256 -0.19354 -0.18061 -0.01178 -0.19086 150 4XX -0.06435 0.08913 0.06289 -0.05153 0.12355 151 4YY 0.04630 0.02884 0.09980 -0.11759 0.01289 152 4ZZ 0.02573 -0.00819 -0.15073 0.15100 -0.25673 153 4XY -0.08045 -0.13990 -0.15382 0.04948 -0.16549 154 4XZ 0.21930 -0.14422 -0.03721 -0.09870 -0.03299 155 4YZ -0.08895 -0.10426 -0.30467 0.15079 -0.21651 156 20 C 1S 0.00003 0.00001 0.00002 0.00000 0.01022 157 2S 0.00170 0.00055 0.00040 0.00002 0.02135 158 2PX 0.00047 0.00014 0.00007 0.00002 -0.03170 159 2PY -0.09167 -0.00730 0.00216 0.05578 -0.00001 160 2PZ -0.00018 0.00000 0.00002 -0.00002 0.02161 161 3S -0.00168 -0.00116 -0.00098 0.00003 -0.32872 162 3PX -0.00373 -0.00132 -0.00094 0.00011 -0.15562 163 3PY 0.15614 -0.05245 -0.04681 -0.04445 -0.00003 164 3PZ -0.00020 -0.00051 -0.00028 -0.00001 0.23307 165 4XX 0.00041 0.00039 0.00032 -0.00009 0.53848 166 4YY -0.00088 -0.00047 -0.00043 0.00011 0.07302 167 4ZZ 0.00046 0.00001 0.00007 -0.00003 -0.61243 168 4XY 0.06097 -0.27904 -0.38239 0.19364 -0.00015 169 4XZ 0.00219 0.00026 0.00021 -0.00018 0.18920 170 4YZ -0.20144 -0.21839 -0.37855 0.25646 -0.00005 171 21 H 1S -0.00158 -0.00047 -0.00032 0.00011 -0.26938 172 2S -0.00089 -0.00036 -0.00023 -0.00001 0.12619 173 22 H 1S -0.00009 0.00031 0.00019 0.00004 0.32734 174 2S 0.00047 0.00032 0.00024 -0.00002 -0.23402 175 23 O 1S 0.02244 -0.02231 -0.00921 -0.00219 -0.01995 176 2S -0.32583 -0.08372 0.10884 0.20047 -0.20973 177 2PX -0.14957 0.01810 0.01815 0.07448 0.02077 178 2PY 0.12849 -0.00784 -0.05369 -0.01379 0.00903 179 2PZ 0.05788 -0.07105 -0.07337 0.00340 0.04259 180 3S 0.17106 0.77347 -0.12792 -0.34985 0.81993 181 3PX 0.18991 0.32799 0.04929 -0.25831 0.10226 182 3PY -0.10805 -0.14077 0.10578 -0.00669 -0.22345 183 3PZ -0.14318 0.19455 0.18120 0.01181 -0.19113 184 4XX 0.06344 -0.08923 -0.06273 0.05146 0.12364 185 4YY -0.04651 -0.02915 -0.10013 0.11757 0.01288 186 4ZZ -0.02511 0.00858 0.15086 -0.15083 -0.25709 187 4XY -0.08194 -0.14023 -0.15386 0.04952 0.16514 188 4XZ -0.22071 0.14443 0.03742 0.09878 -0.03308 189 4YZ -0.08842 -0.10449 -0.30488 0.15082 0.21630 156 157 158 159 160 V V V V V Eigenvalues -- 2.37164 2.38501 2.40621 2.42825 2.43784 1 1 C 1S -0.05930 0.00701 0.04689 -0.04351 -0.03320 2 2S -1.06167 0.08142 0.42974 -0.73900 -0.10868 3 2PX 0.06442 -0.09740 -0.13942 -0.13405 0.03241 4 2PY -0.18746 -0.01480 0.01527 -0.13150 0.01808 5 2PZ 0.04792 0.02969 -0.13648 0.03915 -0.00467 6 3S 3.18659 -0.23918 -1.84846 2.64156 0.80454 7 3PX 0.03877 0.19697 -0.08626 -0.21597 0.20285 8 3PY 1.85855 -0.22176 -0.79448 1.38516 0.66814 9 3PZ 0.27051 0.23937 -0.37918 0.38453 0.04974 10 4XX -0.04516 -0.07192 0.07672 0.06300 0.13149 11 4YY -0.03160 0.21771 0.04533 -0.04525 -0.44161 12 4ZZ 0.23172 -0.17769 -0.15642 0.08594 0.30465 13 4XY 0.11748 0.18005 -0.09191 -0.15143 0.18455 14 4XZ -0.03787 0.28243 0.03011 0.01569 -0.08103 15 4YZ 0.12312 0.26594 -0.01818 0.09748 -0.08240 16 2 C 1S 0.03687 -0.01716 -0.04704 -0.02775 -0.00097 17 2S 0.46103 0.29740 -0.44748 -0.47570 0.06154 18 2PX 0.22119 0.05459 -0.14285 0.16206 -0.13018 19 2PY -0.00801 -0.09007 -0.04868 0.02178 -0.03057 20 2PZ 0.09939 0.03511 -0.06457 -0.09025 0.01721 21 3S -0.82553 0.11696 1.47952 2.12746 -0.03367 22 3PX 0.43421 -0.00281 -0.02713 0.21356 -0.10796 23 3PY 0.36890 0.12376 -0.63047 -0.67491 0.13510 24 3PZ -0.43578 -0.10775 0.62562 1.38330 0.00972 25 4XX 0.08664 0.07151 -0.07779 -0.12012 -0.14644 26 4YY -0.05281 -0.21628 0.11002 -0.04758 -0.05507 27 4ZZ -0.12433 -0.00657 0.01076 0.25873 0.22187 28 4XY 0.12162 -0.01853 0.13700 -0.04916 -0.00186 29 4XZ -0.06497 0.10991 -0.03419 -0.04598 -0.15532 30 4YZ 0.27917 -0.15470 -0.07104 0.02226 -0.02313 31 3 H 1S 0.18657 -0.09516 -0.04684 0.01129 -0.10863 32 2S -0.24127 -0.03680 0.25914 0.39305 0.04805 33 4 C 1S -0.03697 -0.01710 0.04702 0.02776 -0.00091 34 2S -0.46060 0.29847 0.44793 0.47603 0.06172 35 2PX -0.22119 0.05504 0.14311 -0.16234 -0.12972 36 2PY -0.00783 0.09014 -0.04863 0.02188 0.03037 37 2PZ -0.09927 0.03543 0.06460 0.09034 0.01717 38 3S 0.82732 0.11577 -1.47948 -2.12821 -0.03428 39 3PX -0.43466 -0.00147 0.02737 -0.21390 -0.10751 40 3PY 0.36811 -0.12435 -0.63026 -0.67485 -0.13598 41 3PZ 0.43659 -0.10863 -0.62619 -1.38424 0.01116 42 4XX -0.08650 0.07174 0.07798 0.11985 -0.14688 43 4YY 0.05187 -0.21650 -0.11008 0.04751 -0.05562 44 4ZZ 0.12479 -0.00686 -0.01113 -0.25841 0.22295 45 4XY 0.12187 0.01796 0.13696 -0.04903 0.00199 46 4XZ 0.06514 0.10948 0.03464 0.04552 -0.15542 47 4YZ 0.27947 0.15392 -0.07105 0.02258 0.02271 48 5 H 1S -0.18696 -0.09471 0.04687 -0.01160 -0.10859 49 2S 0.24139 -0.03730 -0.25930 -0.39319 0.04840 50 6 H 1S 0.09859 -0.14543 -0.01041 0.05764 0.30372 51 2S 0.34493 -0.01254 -0.10478 0.26485 0.10591 52 7 C 1S 0.09050 0.00149 -0.06852 0.04029 0.02075 53 2S 0.66713 -0.02819 -0.62111 -0.08059 0.02307 54 2PX -0.03215 0.00967 0.01930 0.02929 -0.01140 55 2PY -0.05074 -0.03420 0.06617 -0.09919 0.06092 56 2PZ 0.10862 -0.01735 -0.02360 0.15814 0.09517 57 3S -4.10555 0.00221 2.99099 -1.57360 -0.43403 58 3PX 0.23753 -0.06774 -0.38301 -0.73380 -0.00088 59 3PY -1.26344 0.04975 0.68291 -0.28686 -0.05273 60 3PZ 1.10548 0.03406 -0.99511 0.45092 0.24711 61 4XX 0.22018 -0.04884 -0.25114 0.37335 0.15273 62 4YY -0.17424 0.07687 0.13709 -0.24710 0.01800 63 4ZZ -0.06203 -0.02624 0.14412 -0.02255 -0.11514 64 4XY -0.01736 -0.04867 0.11798 0.19349 -0.00072 65 4XZ -0.00740 0.38962 -0.23319 -0.28840 0.07551 66 4YZ 0.36621 0.04978 0.05902 -0.12785 -0.09870 67 8 H 1S 0.23989 0.16810 -0.26502 -0.33213 -0.01163 68 2S 0.06427 -0.11778 -0.08671 -0.10300 0.04293 69 9 H 1S 0.16305 -0.12708 0.11095 0.24302 -0.06156 70 2S -0.11691 0.03481 0.07456 0.16595 0.00970 71 10 C 1S -0.09047 0.00169 0.06849 -0.04023 0.02096 72 2S -0.66719 -0.02695 0.62114 0.08052 0.02398 73 2PX 0.03219 0.00959 -0.01932 -0.02933 -0.01145 74 2PY -0.05060 0.03431 0.06623 -0.09922 -0.06065 75 2PZ -0.10868 -0.01701 0.02348 -0.15789 0.09543 76 3S 4.10556 -0.00670 -2.99056 1.57224 -0.44174 77 3PX -0.23760 -0.06755 0.38288 0.73390 -0.00085 78 3PY -1.26288 -0.04681 0.68230 -0.28643 0.05440 79 3PZ -1.10598 0.03598 0.99526 -0.45037 0.24960 80 4XX -0.22024 -0.04850 0.25089 -0.37294 0.15395 81 4YY 0.17414 0.07652 -0.13712 0.24743 0.01707 82 4ZZ 0.06232 -0.02619 -0.14396 0.02198 -0.11527 83 4XY -0.01733 0.04819 0.11799 0.19326 0.00058 84 4XZ 0.00895 0.38936 0.23356 0.28883 0.07536 85 4YZ 0.36632 -0.05076 0.05881 -0.12743 0.09915 86 11 H 1S -0.23928 0.16849 0.26523 0.33219 -0.01172 87 2S -0.06471 -0.11763 0.08657 0.10307 0.04302 88 12 H 1S -0.16362 -0.12638 -0.11100 -0.24323 -0.06146 89 2S 0.11704 0.03462 -0.07456 -0.16591 0.00965 90 13 C 1S 0.01053 -0.01615 -0.02128 -0.02876 0.02060 91 2S -0.11529 -0.12955 -0.00665 0.02533 -0.15670 92 2PX 0.08832 -0.06651 -0.07677 0.03395 0.14414 93 2PY -0.01773 -0.12383 0.05048 0.18397 0.01474 94 2PZ -0.08870 -0.01305 -0.04303 -0.00133 -0.06659 95 3S -1.58517 0.13900 1.27587 -0.28448 -0.37993 96 3PX 0.65781 -0.24698 -0.56785 0.45322 0.22466 97 3PY -0.54072 0.20760 0.43183 -0.09556 0.04100 98 3PZ -0.33780 0.03350 0.01943 -0.10443 -0.11951 99 4XX -0.09516 0.10651 0.10200 -0.03086 -0.14529 100 4YY -0.03014 0.12960 0.07280 0.22745 0.14316 101 4ZZ 0.14381 -0.26495 -0.19990 -0.24110 0.05699 102 4XY -0.16412 0.19634 -0.22994 0.24290 -0.12087 103 4XZ -0.11729 0.08421 -0.03889 -0.13901 0.09976 104 4YZ -0.27441 -0.01090 -0.57103 0.17153 0.04495 105 14 H 1S -0.06300 0.11370 -0.00656 -0.04942 -0.03421 106 2S -0.18782 0.08608 0.13632 -0.13637 -0.02852 107 15 C 1S 0.05931 0.00689 -0.04683 0.04339 -0.03332 108 2S 1.06225 0.07850 -0.42959 0.73855 -0.11025 109 2PX -0.06470 -0.09731 0.13932 0.13415 0.03238 110 2PY -0.18752 0.01536 0.01529 -0.13147 -0.01790 111 2PZ -0.04790 0.02969 0.13653 -0.03926 -0.00430 112 3S -3.18795 -0.23170 1.84745 -2.63850 0.81102 113 3PX -0.03771 0.19694 0.08639 0.21598 0.20236 114 3PY 1.85936 0.21713 -0.79379 1.38303 -0.67102 115 3PZ -0.26880 0.23977 0.37895 -0.38337 0.05080 116 4XX 0.04504 -0.07193 -0.07715 -0.06245 0.13158 117 4YY 0.03155 0.21792 -0.04421 0.04391 -0.44197 118 4ZZ -0.23170 -0.17738 0.15573 -0.08516 0.30509 119 4XY 0.11632 -0.18057 -0.09190 -0.15180 -0.18418 120 4XZ 0.03904 0.28240 -0.02989 -0.01607 -0.08123 121 4YZ 0.12263 -0.26594 -0.01867 0.09760 0.08145 122 16 H 1S -0.09855 -0.14523 0.00969 -0.05683 0.30383 123 2S -0.34506 -0.01166 0.10475 -0.26437 0.10638 124 17 C 1S -0.01058 -0.01614 0.02124 0.02883 0.02056 125 2S 0.11427 -0.12996 0.00686 -0.02553 -0.15640 126 2PX -0.08831 -0.06635 0.07649 -0.03362 0.14423 127 2PY -0.01721 0.12387 0.05058 0.18383 -0.01511 128 2PZ 0.08853 -0.01328 0.04316 0.00126 -0.06651 129 3S 1.58554 0.13586 -1.27541 0.28321 -0.38159 130 3PX -0.65867 -0.24569 0.56743 -0.45237 0.22610 131 3PY -0.54227 -0.20672 0.43188 -0.09558 -0.04006 132 3PZ 0.33752 0.03245 -0.01902 0.10390 -0.11975 133 4XX 0.09527 0.10647 -0.10175 0.03053 -0.14563 134 4YY 0.03135 0.12949 -0.07224 -0.22733 0.14375 135 4ZZ -0.14525 -0.26475 0.19895 0.24146 0.05663 136 4XY -0.16468 -0.19558 -0.23037 0.24319 0.11993 137 4XZ 0.11764 0.08373 0.03880 0.13953 0.09957 138 4YZ -0.27429 0.01262 -0.57114 0.17105 -0.04571 139 18 H 1S 0.06336 0.11350 0.00671 0.04933 -0.03426 140 2S 0.18825 0.08576 -0.13627 0.13617 -0.02901 141 19 O 1S 0.00902 0.01202 -0.01132 -0.00955 0.00980 142 2S 0.27945 -0.00311 -0.14075 0.09308 0.21081 143 2PX 0.07304 -0.00123 -0.02916 0.03651 0.03226 144 2PY 0.02640 -0.01521 -0.02377 0.03669 0.03056 145 2PZ -0.05676 -0.03381 0.04749 -0.03271 0.01812 146 3S -0.83159 -0.18748 0.57674 0.25806 -0.62262 147 3PX -0.35962 0.06225 0.19421 0.13658 -0.14261 148 3PY -0.14847 -0.09080 0.17716 -0.03879 -0.23268 149 3PZ 0.15142 0.04356 -0.08492 0.13043 -0.12011 150 4XX -0.02473 0.22352 0.14042 0.19060 -0.04877 151 4YY 0.09421 -0.05636 0.04133 -0.05888 -0.00746 152 4ZZ 0.02585 -0.10032 -0.27536 -0.18367 0.11585 153 4XY -0.10316 -0.11460 0.03499 -0.05744 -0.22682 154 4XZ 0.07551 0.13999 0.05689 0.28569 -0.00856 155 4YZ -0.06767 -0.08380 -0.11507 0.04150 -0.31334 156 20 C 1S -0.00002 -0.00783 0.00000 -0.00002 -0.02023 157 2S 0.00012 -0.04478 -0.00021 -0.00012 -0.00125 158 2PX 0.00018 0.03746 -0.00005 0.00004 0.06639 159 2PY -0.02177 0.00007 -0.01863 -0.05062 0.00005 160 2PZ -0.00012 -0.03314 0.00004 -0.00010 -0.09504 161 3S 0.00061 0.28569 0.00027 0.00088 0.62244 162 3PX -0.00002 0.17827 0.00023 0.00046 0.27448 163 3PY -0.00593 -0.00003 0.03222 -0.03309 0.00011 164 3PZ -0.00065 -0.10501 0.00009 0.00008 -0.03752 165 4XX -0.00023 0.19693 0.00000 0.00051 0.51471 166 4YY 0.00014 0.10035 0.00006 0.00003 -0.00890 167 4ZZ 0.00007 -0.28771 0.00000 -0.00052 -0.52473 168 4XY -0.11109 0.00018 -0.10312 -0.12053 0.00012 169 4XZ -0.00044 -0.15222 0.00006 -0.00002 -0.05595 170 4YZ -0.09159 0.00023 -0.19798 -0.09082 0.00001 171 21 H 1S 0.00013 -0.03025 0.00004 -0.00022 -0.24704 172 2S -0.00025 0.03670 0.00006 0.00017 0.11473 173 22 H 1S 0.00010 0.15486 -0.00007 0.00016 0.22302 174 2S 0.00017 -0.05748 -0.00003 -0.00030 -0.21340 175 23 O 1S -0.00893 0.01203 0.01132 0.00956 0.00982 176 2S -0.27908 -0.00241 0.14074 -0.09263 0.21111 177 2PX -0.07318 -0.00103 0.02922 -0.03641 0.03228 178 2PY 0.02641 0.01520 -0.02373 0.03663 -0.03064 179 2PZ 0.05646 -0.03391 -0.04745 0.03276 0.01798 180 3S 0.82925 -0.18939 -0.57664 -0.25909 -0.62325 181 3PX 0.35980 0.06126 -0.19411 -0.13669 -0.14266 182 3PY -0.14763 0.09092 0.17711 -0.03834 0.23301 183 3PZ -0.15054 0.04393 0.08463 -0.13093 -0.11965 184 4XX 0.02507 0.22348 -0.14000 -0.19049 -0.04837 185 4YY -0.09456 -0.05582 -0.04120 0.05893 -0.00742 186 4ZZ -0.02533 -0.10064 0.27483 0.18358 0.11560 187 4XY -0.10329 0.11478 0.03502 -0.05711 0.22694 188 4XZ -0.07483 0.14032 -0.05690 -0.28582 -0.00803 189 4YZ -0.06788 0.08422 -0.11509 0.04211 0.31308 161 162 163 164 165 V V V V V Eigenvalues -- 2.44721 2.47304 2.53460 2.57484 2.60868 1 1 C 1S -0.02245 -0.01389 0.07710 -0.00190 -0.01008 2 2S -0.17524 -0.31601 0.62149 0.50460 -0.08745 3 2PX -0.05387 0.00397 0.02012 0.14905 0.09064 4 2PY -0.04540 -0.04670 0.03723 0.11382 -0.01738 5 2PZ -0.01632 -0.06463 0.09243 0.00068 -0.00210 6 3S 0.90150 0.86057 -3.06279 -0.88454 0.40150 7 3PX -0.46068 0.65393 0.31983 0.40781 0.33709 8 3PY 0.83005 0.57993 -1.39923 -0.56426 0.35758 9 3PZ 0.21879 0.22341 0.25294 -0.04694 0.13918 10 4XX 0.42329 0.00990 -0.02232 0.02127 -0.05469 11 4YY -0.52514 0.05031 0.14506 -0.18853 -0.06226 12 4ZZ 0.09602 0.01569 -0.15376 -0.00368 0.13262 13 4XY -0.18085 0.03470 0.06595 0.19356 0.24972 14 4XZ 0.07270 0.02909 -0.06371 -0.01215 -0.19327 15 4YZ 0.19720 -0.03108 0.22789 -0.03540 0.02047 16 2 C 1S 0.03370 -0.04750 0.03961 0.08063 -0.00773 17 2S 0.10644 0.08128 0.47330 0.85460 0.21360 18 2PX -0.03037 -0.03773 -0.21746 -0.03078 0.10001 19 2PY -0.13896 -0.08515 0.01798 0.14698 -0.07073 20 2PZ -0.05772 0.07328 0.04113 0.06621 0.04104 21 3S -0.80124 1.20794 -2.25589 -3.69994 -0.23238 22 3PX -0.09139 -0.45986 -0.78446 -0.50394 0.37817 23 3PY 0.10190 -0.97263 0.30034 1.44790 0.30897 24 3PZ -0.74583 -0.12139 -0.84130 -0.58029 -0.35273 25 4XX 0.12174 0.05890 -0.14980 0.11146 -0.08370 26 4YY 0.05241 0.28778 -0.11306 -0.43522 -0.03755 27 4ZZ -0.17007 -0.47308 0.20646 0.20632 0.04731 28 4XY -0.07335 0.04672 0.28125 0.16107 -0.06621 29 4XZ -0.00624 0.01555 -0.38110 -0.15322 0.36121 30 4YZ -0.25967 -0.12396 -0.18984 0.30407 0.02519 31 3 H 1S -0.08297 0.06707 -0.10714 0.20006 -0.10637 32 2S -0.22247 -0.05938 -0.06796 -0.14607 -0.07680 33 4 C 1S 0.03381 0.04747 -0.03961 -0.08065 -0.00761 34 2S 0.10675 -0.08157 -0.47275 -0.85436 0.21489 35 2PX -0.03028 0.03791 0.21730 0.03077 0.09988 36 2PY 0.13882 -0.08530 0.01813 0.14704 0.07042 37 2PZ -0.05781 -0.07336 -0.04104 -0.06609 0.04115 38 3S -0.80472 -1.20694 2.25542 3.69998 -0.23791 39 3PX -0.09146 0.46004 0.78433 0.50446 0.37702 40 3PY -0.10303 -0.97221 0.29977 1.44721 -0.31121 41 3PZ -0.74573 0.12191 0.84082 0.58064 -0.35336 42 4XX 0.12164 -0.05897 0.15004 -0.11152 -0.08335 43 4YY 0.05170 -0.28771 0.11311 0.43501 -0.03839 44 4ZZ -0.16912 0.47311 -0.20686 -0.20609 0.04763 45 4XY 0.07343 0.04660 0.28111 0.16122 0.06587 46 4XZ -0.00654 -0.01523 0.38109 0.15376 0.36083 47 4YZ 0.25973 -0.12463 -0.18958 0.30441 -0.02580 48 5 H 1S -0.08299 -0.06685 0.10706 -0.20027 -0.10606 49 2S -0.22223 0.05967 0.06784 0.14603 -0.07687 50 6 H 1S 0.35275 0.00587 -0.06336 0.05329 0.05675 51 2S 0.16391 0.08345 -0.24059 -0.09177 0.10415 52 7 C 1S 0.01528 0.00784 0.01865 -0.02982 0.00564 53 2S -0.23459 0.21493 0.28252 -0.03152 -0.19666 54 2PX -0.00836 0.03041 -0.01037 -0.03554 0.02779 55 2PY -0.01062 0.02380 -0.06770 0.08578 -0.02596 56 2PZ 0.12320 0.01794 -0.14568 -0.03488 0.10110 57 3S -0.24195 -0.95993 -0.11605 1.03051 -0.11220 58 3PX 0.04883 -0.87431 0.06444 0.30618 -0.17765 59 3PY 0.01652 -0.15162 -0.44814 0.50837 0.10045 60 3PZ 0.18161 0.13837 0.04182 -0.23853 -0.03650 61 4XX 0.07546 -0.06880 0.05234 -0.14348 0.08257 62 4YY 0.12702 0.05891 -0.17160 0.23981 0.03491 63 4ZZ -0.09783 -0.05476 0.07732 -0.14909 -0.03932 64 4XY -0.05031 0.36577 -0.02726 0.17205 0.00501 65 4XZ 0.01176 -0.37205 0.07199 -0.14643 0.08083 66 4YZ -0.03843 0.16274 0.32285 -0.15718 -0.05003 67 8 H 1S 0.03601 -0.30974 0.07061 -0.09914 -0.02848 68 2S -0.07321 -0.03975 -0.09192 0.24609 0.01969 69 9 H 1S -0.03736 0.49970 -0.00058 0.04394 -0.02671 70 2S -0.01295 0.11458 -0.16135 -0.11676 0.11161 71 10 C 1S 0.01531 -0.00787 -0.01862 0.02983 0.00557 72 2S -0.23472 -0.21464 -0.28260 0.03134 -0.19719 73 2PX -0.00836 -0.03040 0.01034 0.03556 0.02781 74 2PY 0.01065 0.02383 -0.06783 0.08578 0.02578 75 2PZ 0.12321 -0.01817 0.14580 0.03505 0.10108 76 3S -0.24201 0.96059 0.11525 -1.03083 -0.10882 77 3PX 0.04955 0.87427 -0.06420 -0.30650 -0.17771 78 3PY -0.01637 -0.15142 -0.44818 0.50806 -0.10172 79 3PZ 0.18178 -0.13900 -0.04171 0.23881 -0.03748 80 4XX 0.07572 0.06845 -0.05216 0.14348 0.08236 81 4YY 0.12672 -0.05914 0.17138 -0.23954 0.03520 82 4ZZ -0.09767 0.05515 -0.07718 0.14893 -0.03940 83 4XY 0.05064 0.36545 -0.02721 0.17201 -0.00519 84 4XZ 0.01229 0.37222 -0.07209 0.14662 0.08060 85 4YZ 0.03871 0.16256 0.32308 -0.15740 0.05036 86 11 H 1S 0.03635 0.30972 -0.07061 0.09908 -0.02875 87 2S -0.07327 0.03985 0.09203 -0.24598 0.01989 88 12 H 1S -0.03788 -0.49957 0.00056 -0.04391 -0.02669 89 2S -0.01308 -0.11451 0.16130 0.11690 0.11164 90 13 C 1S 0.01034 0.00869 -0.02179 0.05123 0.01991 91 2S 0.11382 -0.05265 -0.19631 0.47838 0.09011 92 2PX 0.02769 0.02970 -0.01644 -0.07391 0.05678 93 2PY 0.13535 -0.04835 -0.02182 -0.08964 0.04219 94 2PZ -0.04294 -0.00723 0.02659 0.04717 -0.03842 95 3S 0.00113 -0.63880 2.21068 -2.19730 -0.47601 96 3PX 0.17462 0.43209 -0.99051 0.88261 0.30293 97 3PY -0.41246 0.07059 0.81500 -0.90691 0.00556 98 3PZ -0.10563 -0.08817 0.57385 -0.35878 -0.14289 99 4XX 0.25982 -0.00850 0.10185 -0.13224 -0.12779 100 4YY -0.17991 -0.05308 -0.00769 -0.16056 0.05758 101 4ZZ -0.01374 0.07766 -0.07425 0.23480 0.04942 102 4XY -0.09468 0.02589 0.04649 0.17865 -0.08261 103 4XZ -0.01715 0.04913 -0.10390 0.23760 0.11611 104 4YZ 0.08385 0.28564 0.20578 0.03678 0.02007 105 14 H 1S -0.17611 -0.02616 -0.00596 0.14025 0.00678 106 2S -0.08250 -0.05106 0.35775 -0.38428 -0.08619 107 15 C 1S -0.02241 0.01395 -0.07713 0.00188 -0.01005 108 2S -0.17506 0.31626 -0.62185 -0.50459 -0.08653 109 2PX -0.05385 -0.00392 -0.02010 -0.14896 0.09077 110 2PY 0.04543 -0.04678 0.03732 0.11379 0.01729 111 2PZ -0.01613 0.06463 -0.09238 -0.00069 -0.00210 112 3S 0.90020 -0.86246 3.06421 0.88469 0.39866 113 3PX -0.46093 -0.65376 -0.31972 -0.40712 0.33748 114 3PY -0.82982 0.58175 -1.39996 -0.56471 -0.35619 115 3PZ 0.21855 -0.22352 -0.25337 0.04696 0.13884 116 4XX 0.42322 -0.01046 0.02250 -0.02124 -0.05451 117 4YY -0.52494 -0.04936 -0.14560 0.18838 -0.06261 118 4ZZ 0.09588 -0.01605 0.15418 0.00376 0.13254 119 4XY 0.18106 0.03460 0.06597 0.19313 -0.24971 120 4XZ 0.07290 -0.02891 0.06358 0.01197 -0.19335 121 4YZ -0.19776 -0.03093 0.22744 -0.03528 -0.02061 122 16 H 1S 0.35285 -0.00653 0.06358 -0.05310 0.05684 123 2S 0.16391 -0.08387 0.24070 0.09181 0.10403 124 17 C 1S 0.01032 -0.00873 0.02181 -0.05120 0.01995 125 2S 0.11387 0.05244 0.19633 -0.47834 0.09071 126 2PX 0.02769 -0.02983 0.01650 0.07404 0.05665 127 2PY -0.13538 -0.04812 -0.02189 -0.08966 -0.04201 128 2PZ -0.04296 0.00729 -0.02663 -0.04733 -0.03836 129 3S 0.00191 0.63933 -2.21087 2.19679 -0.47780 130 3PX 0.17411 -0.43271 0.99062 -0.88217 0.30360 131 3PY 0.41274 0.06986 0.81578 -0.90733 -0.00444 132 3PZ -0.10518 0.08851 -0.57349 0.35798 -0.14302 133 4XX 0.25984 0.00836 -0.10178 0.13207 -0.12791 134 4YY -0.17971 0.05292 0.00739 0.16065 0.05740 135 4ZZ -0.01400 -0.07746 0.07453 -0.23473 0.04960 136 4XY 0.09453 0.02567 0.04647 0.17900 0.08223 137 4XZ -0.01728 -0.04922 0.10397 -0.23729 0.11629 138 4YZ -0.08413 0.28587 0.20568 0.03697 -0.02009 139 18 H 1S -0.17614 0.02642 0.00589 -0.14029 0.00692 140 2S -0.08248 0.05127 -0.35787 0.38421 -0.08655 141 19 O 1S -0.01132 -0.00703 0.00320 -0.01884 -0.03733 142 2S -0.17798 -0.13626 -0.26802 -0.06203 -0.66378 143 2PX -0.02582 0.01053 -0.07111 0.01008 0.02151 144 2PY -0.02613 -0.04751 -0.07138 0.03868 -0.09454 145 2PZ -0.01677 0.05457 0.00829 0.02254 -0.04491 146 3S 0.54623 0.45062 0.31641 0.14087 2.10478 147 3PX 0.22331 0.05839 0.05696 -0.21344 0.11881 148 3PY 0.12388 0.22846 0.30306 0.02577 0.97953 149 3PZ 0.07265 -0.23162 0.00339 0.03112 0.17761 150 4XX 0.24931 -0.14034 0.00500 0.10014 -0.19161 151 4YY -0.07129 0.04451 0.20367 0.11583 0.46889 152 4ZZ -0.27796 0.03635 -0.16732 -0.28106 -0.44398 153 4XY 0.04178 0.05557 0.30720 -0.10606 0.03708 154 4XZ 0.06847 -0.25664 0.02707 -0.09393 0.02687 155 4YZ 0.11674 -0.13556 0.02832 0.00148 0.15492 156 20 C 1S -0.00460 0.00001 -0.00001 0.00002 0.06374 157 2S -0.15267 0.00004 -0.00005 -0.00031 -0.34966 158 2PX -0.05641 0.00001 0.00002 -0.00019 -0.32792 159 2PY 0.00002 0.04457 0.05653 0.12206 -0.00027 160 2PZ 0.03272 -0.00001 0.00000 0.00014 0.31861 161 3S 0.04416 0.00000 0.00019 -0.00029 -1.68150 162 3PX 0.28293 -0.00015 0.00014 -0.00021 -0.68820 163 3PY -0.00012 -0.00457 0.08896 0.30472 -0.00047 164 3PZ 0.08884 -0.00016 0.00001 0.00036 0.47393 165 4XX -0.06904 -0.00006 0.00005 -0.00005 -0.05499 166 4YY -0.03932 -0.00007 0.00015 0.00046 0.21574 167 4ZZ 0.12190 0.00017 -0.00022 -0.00034 -0.02369 168 4XY -0.00014 -0.02728 0.21692 0.11174 -0.00024 169 4XZ -0.09225 0.00000 -0.00004 0.00047 0.53431 170 4YZ 0.00008 -0.00517 -0.00912 -0.35764 0.00049 171 21 H 1S 0.12775 -0.00002 0.00001 -0.00007 -0.00726 172 2S 0.10323 -0.00010 0.00003 0.00005 0.02641 173 22 H 1S -0.11659 -0.00002 0.00008 0.00013 0.10888 174 2S 0.01122 0.00010 -0.00009 -0.00021 -0.00560 175 23 O 1S -0.01131 0.00706 -0.00320 0.01881 -0.03739 176 2S -0.17781 0.13651 0.26804 0.06145 -0.66415 177 2PX -0.02587 -0.01051 0.07117 -0.01006 0.02153 178 2PY 0.02604 -0.04754 -0.07131 0.03885 0.09446 179 2PZ -0.01685 -0.05452 -0.00836 -0.02257 -0.04486 180 3S 0.54571 -0.45153 -0.31659 -0.13917 2.10610 181 3PX 0.22309 -0.05872 -0.05709 0.21363 0.11885 182 3PY -0.12365 0.22869 0.30300 0.02476 -0.97986 183 3PZ 0.07322 0.23152 -0.00318 -0.03125 0.17780 184 4XX 0.24941 0.14008 -0.00500 -0.10041 -0.19134 185 4YY -0.07118 -0.04453 -0.20345 -0.11498 0.46913 186 4ZZ -0.27810 -0.03588 0.16710 0.28031 -0.44468 187 4XY -0.04168 0.05557 0.30748 -0.10618 -0.03705 188 4XZ 0.06918 0.25644 -0.02671 0.09415 0.02681 189 4YZ -0.11694 -0.13555 0.02850 0.00163 -0.15511 166 167 168 169 170 V V V V V Eigenvalues -- 2.66169 2.66689 2.69716 2.69736 2.73110 1 1 C 1S -0.00647 -0.04646 -0.00008 -0.00976 0.06332 2 2S -0.07825 -0.73004 -0.06310 0.18266 0.81523 3 2PX -0.10005 0.19099 -0.15463 0.03462 -0.00346 4 2PY -0.01918 -0.08283 -0.02042 0.07832 0.10643 5 2PZ -0.21279 -0.05343 0.11240 -0.07102 0.10092 6 3S 0.35027 2.62356 -0.00979 0.56157 -3.11934 7 3PX -0.25004 0.34758 -0.68346 0.19623 0.05740 8 3PY 0.19662 1.55742 -0.03773 0.16134 -1.75414 9 3PZ -0.83176 -0.24714 0.45716 0.06169 -0.24532 10 4XX 0.37206 -0.03861 -0.36344 -0.05812 -0.26724 11 4YY -0.02157 0.12044 -0.03640 -0.16274 -0.00685 12 4ZZ -0.33319 0.10091 0.42098 0.10635 0.09842 13 4XY -0.10388 0.07074 -0.37215 0.22712 -0.09158 14 4XZ 0.36101 -0.32019 0.37913 0.07007 -0.16468 15 4YZ -0.43986 -0.15688 0.18482 -0.06279 -0.14633 16 2 C 1S 0.05835 0.03166 0.03569 -0.02966 0.02126 17 2S 0.17298 -0.02858 0.05211 -0.23374 0.20411 18 2PX 0.00761 0.17890 0.05189 0.00021 -0.21212 19 2PY -0.13193 0.03506 -0.08321 -0.13783 0.02077 20 2PZ -0.08116 -0.03991 -0.08097 -0.09811 0.02676 21 3S -1.34502 0.10557 -0.67840 1.21389 -1.48062 22 3PX -0.18526 0.21629 0.02768 -0.34963 -0.36680 23 3PY -0.11360 -0.13459 0.02106 -0.88707 0.48197 24 3PZ -0.59716 0.07369 -0.15627 0.72504 -0.87168 25 4XX -0.33538 -0.01707 -0.32910 -0.14207 0.15418 26 4YY 0.18014 -0.23787 0.11034 0.48207 -0.07801 27 4ZZ 0.18028 0.30478 0.25845 -0.29351 -0.09440 28 4XY -0.15499 0.06340 -0.06321 0.33874 -0.23731 29 4XZ -0.17915 0.06176 -0.03008 -0.10322 -0.19314 30 4YZ -0.18395 -0.44217 -0.00759 0.01749 -0.05006 31 3 H 1S -0.10670 -0.21808 -0.05688 0.18581 -0.03918 32 2S -0.08174 0.15518 0.08003 0.24379 -0.23698 33 4 C 1S 0.05832 -0.03181 0.03483 0.03061 -0.02125 34 2S 0.17351 0.02799 0.04562 0.23496 -0.20378 35 2PX 0.00716 -0.17890 0.05165 0.00125 0.21214 36 2PY 0.13197 0.03471 0.08707 -0.13560 0.02086 37 2PZ -0.08102 0.04021 -0.08361 0.09583 -0.02676 38 3S -1.34742 -0.10219 -0.64454 -1.23136 1.48029 39 3PX -0.18603 -0.21589 0.01778 0.35022 0.36688 40 3PY 0.11266 -0.13464 0.00380 -0.88694 0.48149 41 3PZ -0.59814 -0.07215 -0.13693 -0.72919 0.87156 42 4XX -0.33532 0.01806 -0.33299 0.13308 -0.15419 43 4YY 0.18033 0.23766 0.12392 -0.47886 0.07797 44 4ZZ 0.17978 -0.30558 0.24996 0.30043 0.09434 45 4XY 0.15541 0.06273 0.05405 0.34032 -0.23740 46 4XZ -0.17899 -0.06146 -0.03271 0.10256 0.19314 47 4YZ 0.18289 -0.44231 0.00687 0.01716 -0.04997 48 5 H 1S -0.10622 0.21841 -0.05174 -0.18724 0.03910 49 2S -0.08235 -0.15498 0.08649 -0.24149 0.23693 50 6 H 1S 0.01540 0.00125 0.00832 0.06348 -0.05448 51 2S 0.06450 0.35678 -0.01281 -0.14781 -0.42836 52 7 C 1S -0.04392 0.00873 0.02828 0.00748 0.02537 53 2S -0.17783 -0.15037 0.05988 -0.30078 0.07362 54 2PX 0.04892 -0.01378 0.02687 -0.00716 0.00609 55 2PY -0.08465 0.01338 0.05287 -0.09810 -0.17791 56 2PZ -0.09728 0.12589 0.10942 0.04549 -0.12664 57 3S 0.78969 -0.65847 -0.56630 0.24856 0.40827 58 3PX -0.15834 0.12833 -0.13534 0.00400 0.03718 59 3PY -0.09708 -0.13272 0.10940 -0.00270 -0.39989 60 3PZ -0.55597 0.10362 0.29935 -0.20452 -0.43791 61 4XX -0.25982 0.05966 0.18988 0.25932 0.29847 62 4YY -0.12425 0.03020 0.06462 -0.35806 -0.54356 63 4ZZ 0.36355 -0.00775 -0.22600 0.21102 0.27666 64 4XY 0.02070 0.02900 0.03975 0.01879 0.01780 65 4XZ 0.03683 -0.21864 0.07152 0.15297 -0.10785 66 4YZ 0.22121 -0.03719 -0.16082 -0.27556 -0.17549 67 8 H 1S 0.00567 -0.05443 -0.05727 -0.07448 -0.17480 68 2S -0.01193 0.14712 -0.05953 0.03092 0.07710 69 9 H 1S 0.04506 0.07227 -0.00333 -0.19334 -0.07280 70 2S 0.15644 -0.03341 0.07989 0.08804 -0.01962 71 10 C 1S -0.04397 -0.00864 0.02847 -0.00668 -0.02537 72 2S -0.17769 0.15082 0.05162 0.30259 -0.07376 73 2PX 0.04897 0.01367 0.02669 0.00787 -0.00603 74 2PY 0.08466 0.01329 -0.05019 -0.09957 -0.17796 75 2PZ -0.09752 -0.12575 0.11052 -0.04252 0.12658 76 3S 0.79253 0.65693 -0.55860 -0.26452 -0.40832 77 3PX -0.15884 -0.12789 -0.13533 -0.00764 -0.03722 78 3PY 0.09658 -0.13283 -0.10950 -0.00577 -0.40025 79 3PZ -0.55656 -0.10254 0.29346 0.21314 0.43752 80 4XX -0.26009 -0.05921 0.19698 -0.25389 -0.29848 81 4YY -0.12381 -0.02991 0.05447 0.36003 0.54376 82 4ZZ 0.36323 0.00702 -0.21991 -0.21767 -0.27678 83 4XY -0.02074 0.02894 -0.04022 0.01771 0.01752 84 4XZ 0.03721 0.21854 0.07577 -0.15079 0.10792 85 4YZ -0.22156 -0.03681 0.16854 -0.27057 -0.17493 86 11 H 1S 0.00565 0.05450 -0.05928 0.07295 0.17476 87 2S -0.01217 -0.14714 -0.05884 -0.03267 -0.07702 88 12 H 1S 0.04498 -0.07234 -0.00872 0.19309 0.07283 89 2S 0.15657 0.03302 0.08228 -0.08592 0.01973 90 13 C 1S 0.00885 0.06412 -0.03942 0.03525 -0.01852 91 2S 0.01712 0.29593 -0.17706 0.45678 -0.19488 92 2PX 0.02367 0.04762 -0.13272 -0.06265 -0.04840 93 2PY -0.00323 -0.05594 -0.11123 -0.08527 -0.13033 94 2PZ -0.00872 -0.02414 0.07367 0.01995 0.03661 95 3S -0.28729 -3.63703 0.92109 -2.46944 2.12533 96 3PX 0.15389 1.58124 -0.47379 0.93450 -1.04462 97 3PY 0.05032 -1.17678 -0.15057 -1.14953 0.72826 98 3PZ -0.01868 -0.80615 0.27029 -0.50973 0.60717 99 4XX -0.02579 -0.23091 0.17072 -0.06304 0.00876 100 4YY 0.04902 -0.10241 -0.03286 -0.19578 -0.19354 101 4ZZ -0.01791 0.36296 -0.08405 0.11370 0.16043 102 4XY 0.00462 -0.03885 0.22119 0.19557 -0.14328 103 4XZ 0.07805 0.21609 -0.29835 0.18888 -0.22308 104 4YZ -0.00373 -0.17540 -0.13480 -0.11966 -0.11190 105 14 H 1S 0.03197 0.07554 -0.00560 0.11528 -0.00197 106 2S -0.02487 -0.54066 0.10359 -0.45312 0.36256 107 15 C 1S -0.00635 0.04648 -0.00031 0.00976 -0.06332 108 2S -0.07641 0.73000 -0.05745 -0.18432 -0.81529 109 2PX -0.10039 -0.19060 -0.15372 -0.03887 0.00343 110 2PY 0.01911 -0.08294 0.01809 0.07881 0.10649 111 2PZ -0.21265 0.05381 0.11048 0.07426 -0.10090 112 3S 0.34287 -2.62400 0.00337 -0.56171 3.11948 113 3PX -0.25061 -0.34711 -0.67771 -0.21480 -0.05707 114 3PY -0.19210 1.55769 0.03404 0.16220 -1.75424 115 3PZ -0.83147 0.24961 0.45881 -0.04857 0.24432 116 4XX 0.37203 0.03797 -0.36513 0.04789 0.26724 117 4YY -0.02228 -0.12002 -0.04056 0.16184 0.00699 118 4ZZ -0.33291 -0.10063 0.42351 -0.09467 -0.09856 119 4XY 0.10399 0.07011 0.36550 0.23721 -0.09161 120 4XZ 0.36171 0.31925 0.38121 -0.05958 0.16475 121 4YZ 0.43984 -0.15770 -0.18333 -0.06792 -0.14621 122 16 H 1S 0.01545 -0.00142 0.01006 -0.06319 0.05443 123 2S 0.06368 -0.35695 -0.01715 0.14745 0.42834 124 17 C 1S 0.00869 -0.06411 -0.03847 -0.03633 0.01852 125 2S 0.01649 -0.29584 -0.16468 -0.46164 0.19487 126 2PX 0.02353 -0.04761 -0.13445 0.05900 0.04842 127 2PY 0.00301 -0.05604 0.11343 -0.08213 -0.13029 128 2PZ -0.00863 0.02404 0.07427 -0.01801 -0.03669 129 3S -0.27823 3.63709 0.85550 2.49402 -2.12531 130 3PX 0.15015 -1.58113 -0.44911 -0.94719 1.04451 131 3PY -0.05327 -1.17760 0.18083 -1.14550 0.72884 132 3PZ -0.01677 0.80527 0.25681 0.51624 -0.60669 133 4XX -0.02536 0.23088 0.16915 0.06773 -0.00872 134 4YY 0.04943 0.10251 -0.03840 0.19501 0.19363 135 4ZZ -0.01881 -0.36308 -0.08095 -0.11614 -0.16055 136 4XY -0.00466 -0.03855 -0.22620 0.18950 -0.14350 137 4XZ 0.07747 -0.21603 -0.29332 -0.19687 0.22299 138 4YZ 0.00336 -0.17515 0.13788 -0.11569 -0.11158 139 18 H 1S 0.03173 -0.07557 -0.00248 -0.11540 0.00199 140 2S -0.02358 0.54068 0.09153 0.45588 -0.36258 141 19 O 1S -0.02706 0.01936 -0.02165 0.01441 -0.03066 142 2S -0.40724 0.21183 -0.26341 0.01649 -0.28831 143 2PX -0.03511 0.02543 0.01628 -0.02376 0.00906 144 2PY -0.02451 0.00612 -0.02963 -0.01880 -0.00838 145 2PZ 0.01229 -0.00988 0.01554 -0.00308 0.01617 146 3S 1.39675 -0.60826 0.93721 0.04524 0.74454 147 3PX 0.31419 -0.18485 0.02942 0.21871 -0.12033 148 3PY 0.43378 -0.12119 0.42507 -0.01839 0.34912 149 3PZ -0.02337 0.08303 -0.07573 -0.04087 -0.01635 150 4XX -0.03744 -0.22580 -0.09105 0.02730 -0.03269 151 4YY 0.06769 0.11363 0.06322 0.01107 0.08068 152 4ZZ -0.17477 0.21982 -0.05267 0.01107 -0.15327 153 4XY 0.06733 0.15741 0.04761 0.15900 -0.13553 154 4XZ -0.11956 0.17532 -0.25790 0.18333 -0.31276 155 4YZ -0.03503 0.00707 -0.00718 -0.14778 0.16093 156 20 C 1S 0.01938 -0.00001 0.02610 0.00035 0.00002 157 2S 0.07089 -0.00001 -0.07972 -0.00112 -0.00008 158 2PX -0.07969 0.00009 -0.12468 -0.00164 -0.00015 159 2PY -0.00031 -0.13873 0.00257 -0.19014 0.36041 160 2PZ 0.08904 -0.00005 0.10351 0.00139 0.00008 161 3S -0.85265 0.00046 -0.79603 -0.01052 -0.00066 162 3PX -0.41470 0.00053 -0.17938 -0.00225 -0.00024 163 3PY -0.00035 -0.06707 0.00319 -0.23141 0.39247 164 3PZ 0.24897 -0.00024 0.26952 0.00353 0.00016 165 4XX 0.08353 0.00001 0.10073 0.00141 0.00005 166 4YY 0.00815 -0.00029 -0.10164 -0.00149 -0.00002 167 4ZZ -0.12102 0.00027 0.06328 0.00096 0.00002 168 4XY -0.00007 0.05919 0.00255 -0.17498 0.30999 169 4XZ 0.23545 -0.00039 0.18668 0.00241 0.00016 170 4YZ 0.00040 0.21667 -0.00214 0.16357 -0.31657 171 21 H 1S -0.06651 0.00013 -0.02996 -0.00039 -0.00004 172 2S 0.02684 0.00005 0.10614 0.00143 0.00006 173 22 H 1S 0.11254 -0.00017 -0.00888 -0.00019 0.00006 174 2S -0.03433 0.00015 0.02845 0.00047 0.00000 175 23 O 1S -0.02712 -0.01931 -0.02126 -0.01499 0.03064 176 2S -0.40780 -0.21090 -0.26289 -0.02331 0.28785 177 2PX -0.03515 -0.02529 0.01563 0.02425 -0.00909 178 2PY 0.02447 0.00600 0.03013 -0.01804 -0.00831 179 2PZ 0.01229 0.00985 0.01549 0.00353 -0.01619 180 3S 1.39823 0.60529 0.93828 -0.02063 -0.74323 181 3PX 0.31438 0.18379 0.03564 -0.21795 0.12014 182 3PY -0.43407 -0.12010 -0.42436 -0.02954 0.34845 183 3PZ -0.02332 -0.08271 -0.07703 0.03866 0.01655 184 4XX -0.03697 0.22605 -0.08999 -0.02973 0.03254 185 4YY 0.06748 -0.11398 0.06331 -0.00947 -0.08060 186 4ZZ -0.17525 -0.21947 -0.05250 -0.01241 0.15321 187 4XY -0.06676 0.15808 -0.05182 0.15776 -0.13541 188 4XZ -0.12015 -0.17506 -0.25303 -0.19038 0.31264 189 4YZ 0.03484 0.00670 0.01122 -0.14758 0.16092 171 172 173 174 175 V V V V V Eigenvalues -- 2.77436 2.78647 2.82346 2.87195 2.89518 1 1 C 1S 0.02924 0.00100 -0.01183 0.04196 0.06252 2 2S -0.02342 0.11704 -0.15017 1.01589 0.94302 3 2PX 0.03705 -0.05371 -0.08248 0.01008 0.18302 4 2PY -0.03776 0.01913 -0.00719 0.11916 0.10957 5 2PZ -0.04411 -0.00216 -0.20787 0.07074 0.01903 6 3S -0.13151 -0.31825 0.69709 -3.45699 -3.66342 7 3PX -0.02962 -0.10168 -0.47280 0.05993 1.27087 8 3PY 0.03984 -0.09720 0.30309 -1.78292 -1.85601 9 3PZ -0.13902 0.10794 -1.01404 0.01262 -0.68583 10 4XX 0.13544 -0.04618 0.37493 -0.06224 0.00570 11 4YY 0.22468 -0.05455 -0.00680 -0.34297 0.05712 12 4ZZ -0.31469 0.04753 -0.33314 0.07230 -0.28957 13 4XY -0.00482 -0.12562 -0.14494 -0.19087 0.33619 14 4XZ -0.11270 0.09800 0.31899 -0.00159 -0.26457 15 4YZ 0.02379 0.02744 -0.36910 0.05649 -0.16718 16 2 C 1S 0.00544 -0.01325 -0.01609 0.06753 0.08448 17 2S 0.01912 -0.02289 -0.10072 0.58028 0.82202 18 2PX -0.04799 -0.15063 0.17192 -0.01143 -0.06269 19 2PY -0.02264 0.08626 0.08673 0.10093 -0.00061 20 2PZ -0.02326 0.02227 0.02630 0.02420 -0.00561 21 3S -0.16182 0.39624 0.68188 -3.74026 -4.77263 22 3PX -0.02839 -0.16648 0.72310 -0.08716 -0.21893 23 3PY 0.11980 0.07363 0.46613 1.05491 1.15196 24 3PZ 0.25628 0.13087 0.50835 -1.29797 -1.99206 25 4XX -0.22834 0.04990 0.24208 0.04193 -0.20467 26 4YY 0.18041 0.05045 -0.33872 -0.23214 0.03563 27 4ZZ 0.10627 -0.10227 0.06830 0.11407 0.01132 28 4XY -0.30712 -0.22745 0.25927 0.14148 -0.20961 29 4XZ -0.04071 -0.12412 0.37686 0.06781 -0.12780 30 4YZ 0.11524 0.07032 0.08943 0.08688 0.08170 31 3 H 1S 0.03000 0.01596 0.02130 0.03458 0.02116 32 2S 0.11090 -0.03124 0.06924 -0.22523 -0.36494 33 4 C 1S -0.00546 -0.01327 0.01612 -0.06754 -0.08455 34 2S -0.01933 -0.02286 0.10062 -0.58031 -0.82196 35 2PX 0.04787 -0.15073 -0.17172 0.01141 0.06226 36 2PY -0.02279 -0.08629 0.08680 0.10091 -0.00079 37 2PZ 0.02325 0.02238 -0.02632 -0.02415 0.00575 38 3S 0.16268 0.39718 -0.68272 3.74039 4.77437 39 3PX 0.02833 -0.16633 -0.72284 0.08716 0.21837 40 3PY 0.11974 -0.07429 0.46645 1.05457 1.15094 41 3PZ -0.25592 0.13210 -0.50838 1.29892 1.99362 42 4XX 0.22850 0.04964 -0.24241 -0.04189 0.20511 43 4YY -0.18044 0.05051 0.33881 0.23199 -0.03604 44 4ZZ -0.10633 -0.10206 -0.06808 -0.11394 -0.01137 45 4XY -0.30681 0.22767 0.25920 0.14136 -0.20941 46 4XZ 0.04047 -0.12438 -0.37644 -0.06786 0.12699 47 4YZ 0.11510 -0.07104 0.08967 0.08702 0.08155 48 5 H 1S -0.02995 0.01623 -0.02132 -0.03450 -0.02107 49 2S -0.11093 -0.03119 -0.06928 0.22548 0.36518 50 6 H 1S -0.08319 0.04152 0.00060 0.11952 -0.04752 51 2S 0.00186 -0.05014 0.03885 -0.43793 -0.30970 52 7 C 1S -0.01588 0.00581 -0.00790 -0.00366 -0.01761 53 2S -0.06242 0.03436 -0.03954 0.05085 0.01519 54 2PX 0.00138 -0.01053 0.00823 0.01939 0.00315 55 2PY -0.05164 0.01357 -0.15186 0.00809 -0.08729 56 2PZ -0.06292 0.00190 -0.10593 -0.11011 -0.20801 57 3S 0.37560 -0.07299 0.11124 1.05597 1.57397 58 3PX 0.12195 0.05277 0.14134 0.02838 -0.03606 59 3PY -0.15674 0.00002 -0.66943 0.07059 -0.27785 60 3PZ -0.16837 0.02936 -0.58293 -0.29176 -0.74194 61 4XX -0.05261 0.00296 -0.06774 0.02672 -0.07487 62 4YY -0.12980 0.01316 -0.44970 -0.02890 -0.22516 63 4ZZ 0.14926 -0.01039 0.50175 -0.01782 0.26346 64 4XY -0.02694 0.01350 -0.00512 0.05159 0.03656 65 4XZ -0.09912 -0.01809 -0.01741 -0.12514 -0.06407 66 4YZ 0.24207 -0.02082 0.21951 -0.13316 0.13994 67 8 H 1S 0.01674 -0.01305 0.04106 -0.12111 -0.07978 68 2S -0.03393 0.04466 0.00631 -0.02502 -0.03509 69 9 H 1S 0.02026 0.01161 -0.00096 -0.00270 -0.00505 70 2S -0.09732 -0.03025 0.01217 -0.07867 -0.11760 71 10 C 1S 0.01589 0.00581 0.00790 0.00366 0.01762 72 2S 0.06253 0.03482 0.03956 -0.05086 -0.01516 73 2PX -0.00140 -0.01059 -0.00822 -0.01938 -0.00309 74 2PY -0.05172 -0.01356 -0.15195 0.00802 -0.08741 75 2PZ 0.06292 0.00185 0.10586 0.11010 0.20790 76 3S -0.37591 -0.07456 -0.11130 -1.05590 -1.57394 77 3PX -0.12187 0.05339 -0.14117 -0.02834 0.03614 78 3PY -0.15688 0.00023 -0.66978 0.07041 -0.27831 79 3PZ 0.16848 0.03003 0.58262 0.29176 0.74174 80 4XX 0.05268 0.00278 0.06775 -0.02673 0.07484 81 4YY 0.12957 0.01317 0.44944 0.02906 0.22507 82 4ZZ -0.14911 -0.01043 -0.50156 0.01771 -0.26326 83 4XY -0.02702 -0.01344 -0.00518 0.05149 0.03642 84 4XZ 0.09905 -0.01800 0.01740 0.12515 0.06393 85 4YZ 0.24237 0.02045 0.22018 -0.13315 0.14028 86 11 H 1S -0.01674 -0.01274 -0.04102 0.12113 0.07974 87 2S 0.03393 0.04470 -0.00635 0.02500 0.03508 88 12 H 1S -0.02026 0.01163 0.00092 0.00271 0.00514 89 2S 0.09725 -0.03048 -0.01221 0.07866 0.11757 90 13 C 1S 0.05883 -0.01353 0.00622 -0.02211 -0.01563 91 2S -0.01550 -0.02607 0.06188 -0.17746 0.06330 92 2PX -0.01823 -0.04001 0.00978 -0.11591 0.03803 93 2PY -0.46435 -0.01034 0.00732 -0.25944 0.42034 94 2PZ 0.00573 0.02687 0.00914 0.07765 -0.00024 95 3S -2.19981 0.31175 -0.57215 1.89588 2.52007 96 3PX 0.32435 -0.14530 0.38570 -1.03067 -0.33722 97 3PY -1.24537 -0.07316 -0.18064 0.37153 1.96367 98 3PZ -0.13734 0.04220 0.01929 0.53836 0.17772 99 4XX 0.32921 0.07388 -0.02612 0.24888 -0.42500 100 4YY -0.74301 -0.04116 0.00424 -0.41233 0.69672 101 4ZZ 0.38051 -0.03944 0.01100 0.06998 -0.15431 102 4XY 0.20453 0.03008 0.05021 -0.37617 -0.22727 103 4XZ 0.14029 -0.07219 0.03902 -0.25510 0.14860 104 4YZ -0.03232 -0.01143 0.08101 0.18259 0.13296 105 14 H 1S 0.13550 -0.02792 -0.00022 -0.21422 0.00949 106 2S -0.26517 0.01312 -0.10215 0.35440 0.35708 107 15 C 1S -0.02924 0.00101 0.01182 -0.04195 -0.06249 108 2S 0.02365 0.11652 0.15011 -1.01591 -0.94279 109 2PX -0.03709 -0.05383 0.08249 -0.01007 -0.18306 110 2PY -0.03782 -0.01903 -0.00730 0.11917 0.10947 111 2PZ 0.04415 -0.00214 0.20788 -0.07066 -0.01896 112 3S 0.13088 -0.31650 -0.69646 3.45666 3.66207 113 3PX 0.02970 -0.10258 0.47275 -0.05958 -1.27068 114 3PY 0.03986 0.09644 0.30228 -1.78236 -1.85570 115 3PZ 0.13945 0.10843 1.01421 -0.01373 0.68484 116 4XX -0.13566 -0.04599 -0.37480 0.06231 -0.00586 117 4YY -0.22477 -0.05421 0.00711 0.34292 -0.05681 118 4ZZ 0.31489 0.04715 0.33273 -0.07225 0.28939 119 4XY -0.00471 0.12553 -0.14492 -0.19099 0.33622 120 4XZ 0.11270 0.09829 -0.31916 0.00147 0.26504 121 4YZ 0.02334 -0.02775 -0.36940 0.05674 -0.16740 122 16 H 1S 0.08326 0.04138 -0.00060 -0.11964 0.04745 123 2S -0.00188 -0.05000 -0.03873 0.43776 0.30939 124 17 C 1S -0.05885 -0.01348 -0.00620 0.02211 0.01559 125 2S 0.01546 -0.02619 -0.06181 0.17740 -0.06353 126 2PX 0.01823 -0.03999 -0.00974 0.11595 -0.03816 127 2PY -0.46431 0.01077 0.00729 -0.25934 0.42043 128 2PZ -0.00603 0.02685 -0.00917 -0.07780 0.00058 129 3S 2.20020 0.30955 0.57173 -1.89571 -2.51911 130 3PX -0.32437 -0.14528 -0.38541 1.03047 0.33630 131 3PY -1.24544 0.07473 -0.18070 0.37195 1.96375 132 3PZ 0.13655 0.04227 -0.01947 -0.53802 -0.17619 133 4XX -0.32919 0.07438 0.02602 -0.24879 0.42523 134 4YY 0.74306 -0.04192 -0.00429 0.41203 -0.69698 135 4ZZ -0.38059 -0.03919 -0.01083 -0.06975 0.15434 136 4XY 0.20440 -0.03074 0.05029 -0.37647 -0.22706 137 4XZ -0.14027 -0.07207 -0.03894 0.25480 -0.14891 138 4YZ -0.03142 0.01151 0.08099 0.18302 0.13224 139 18 H 1S -0.13553 -0.02760 0.00024 0.21425 -0.00952 140 2S 0.26520 0.01282 0.10210 -0.35434 -0.35691 141 19 O 1S 0.00399 0.05231 0.00053 0.02752 0.01092 142 2S 0.09183 0.50641 -0.00969 0.52096 0.43748 143 2PX -0.01817 -0.02656 -0.01017 0.00855 -0.00010 144 2PY 0.02967 -0.03089 -0.00549 -0.00236 0.04023 145 2PZ -0.00435 0.01072 0.00310 0.01926 0.01378 146 3S -0.22339 -1.82157 0.03155 -1.79847 -1.59817 147 3PX 0.21164 0.10335 -0.08415 -0.20152 -0.32869 148 3PY -0.28351 -0.53457 0.03663 -0.58916 -0.58255 149 3PZ -0.07033 -0.21983 0.13365 -0.21792 -0.12558 150 4XX 0.25353 -0.12684 -0.15236 0.02680 0.08796 151 4YY -0.23336 0.24380 0.11418 -0.19427 -0.22223 152 4ZZ -0.03332 0.11936 0.03217 0.19253 0.07459 153 4XY -0.05404 0.37835 -0.04466 0.24089 -0.01888 154 4XZ 0.05183 0.47368 0.04789 0.11645 0.03425 155 4YZ -0.00234 -0.35247 0.01107 -0.27775 -0.11868 156 20 C 1S -0.00005 -0.07633 -0.00002 0.00002 0.00004 157 2S 0.00013 0.19485 0.00000 -0.00015 -0.00016 158 2PX 0.00017 0.25600 0.00006 -0.00004 -0.00016 159 2PY -0.14781 -0.00014 0.05922 -0.54057 -0.33476 160 2PZ -0.00017 -0.26522 -0.00008 0.00009 0.00017 161 3S 0.00122 1.89963 0.00061 -0.00047 -0.00110 162 3PX 0.00022 0.28335 0.00019 0.00024 0.00006 163 3PY -0.23466 -0.00005 0.11418 -0.46338 -0.22873 164 3PZ -0.00018 -0.25018 -0.00002 0.00018 0.00034 165 4XX -0.00024 -0.49473 -0.00012 0.00030 0.00035 166 4YY 0.00037 0.83674 0.00018 -0.00036 -0.00046 167 4ZZ -0.00022 -0.46471 -0.00002 0.00010 0.00009 168 4XY -0.23074 -0.00030 0.11466 -0.44268 -0.30979 169 4XZ -0.00006 -0.05377 -0.00007 -0.00004 0.00011 170 4YZ 0.09903 0.00012 -0.04931 0.39381 0.17773 171 21 H 1S 0.00000 0.05377 0.00005 -0.00001 -0.00005 172 2S -0.00013 -0.23703 -0.00001 0.00021 0.00024 173 22 H 1S 0.00000 0.05645 -0.00006 -0.00004 0.00001 174 2S -0.00014 -0.25918 -0.00007 0.00000 0.00000 175 23 O 1S -0.00394 0.05227 -0.00053 -0.02754 -0.01093 176 2S -0.09117 0.50596 0.00959 -0.52107 -0.43722 177 2PX 0.01812 -0.02661 0.01016 -0.00851 0.00017 178 2PY 0.02967 0.03087 -0.00551 -0.00237 0.04028 179 2PZ 0.00438 0.01067 -0.00306 -0.01928 -0.01382 180 3S 0.22118 -1.82014 -0.03121 1.79880 1.59747 181 3PX -0.21141 0.10361 0.08491 0.20123 0.32709 182 3PY -0.28285 0.53434 0.03692 -0.58938 -0.58297 183 3PZ 0.06996 -0.21975 -0.13414 0.21831 0.12657 184 4XX -0.25368 -0.12638 0.15287 -0.02688 -0.08868 185 4YY 0.23352 0.24355 -0.11443 0.19431 0.22263 186 4ZZ 0.03354 0.11896 -0.03239 -0.19257 -0.07448 187 4XY -0.05473 -0.37824 -0.04487 0.24121 -0.01812 188 4XZ -0.05148 0.47343 -0.04792 -0.11647 -0.03409 189 4YZ -0.00197 0.35237 0.01123 -0.27808 -0.11924 176 177 178 179 180 V V V V V Eigenvalues -- 2.91333 2.99833 3.15191 3.99734 4.17101 1 1 C 1S -0.00798 -0.06247 -0.09566 -0.02609 -0.16814 2 2S -0.14956 -0.43322 -1.36027 0.05451 0.84483 3 2PX 0.04018 0.14095 -0.00491 -0.03431 -0.00037 4 2PY -0.03520 0.00516 -0.12815 -0.01458 -0.01379 5 2PZ 0.02472 -0.14568 -0.17644 -0.02829 0.01737 6 3S 0.68962 2.91299 5.83663 0.44504 0.67158 7 3PX 0.12490 0.00599 -0.64346 0.09761 0.01514 8 3PY 0.35048 1.25344 2.84565 0.24027 0.20184 9 3PZ -0.15132 0.04278 -0.06177 -0.08545 -0.05660 10 4XX -0.02365 0.39139 0.36438 -0.02481 -0.53647 11 4YY 0.00649 -0.28322 -0.02201 -0.06998 -0.68901 12 4ZZ 0.05660 -0.06645 0.08217 -0.06752 -0.47925 13 4XY 0.13076 0.09223 0.02650 0.02066 -0.00369 14 4XZ -0.14287 -0.24805 -0.08570 0.01796 0.00626 15 4YZ -0.03454 0.01214 -0.11556 -0.03710 0.01563 16 2 C 1S 0.05448 -0.02725 -0.13251 -0.05641 -0.14213 17 2S -0.09044 -0.54648 -0.96640 0.56036 0.89543 18 2PX 0.36243 0.13103 -0.27750 0.04874 0.03253 19 2PY -0.11299 -0.11401 0.13221 -0.06368 -0.02441 20 2PZ -0.13144 -0.11780 0.09171 -0.03038 -0.00774 21 3S -1.35582 2.27560 7.13006 -0.89870 0.31036 22 3PX 0.63239 0.30652 -0.47567 0.44278 -0.11920 23 3PY -0.22942 -0.99068 -1.09743 -0.07398 0.04476 24 3PZ -0.46015 1.23591 3.06314 -0.31146 -0.08382 25 4XX -0.32990 -0.26636 0.55812 -0.30612 -0.58938 26 4YY 0.22220 0.37698 -0.25310 -0.19863 -0.49024 27 4ZZ 0.17238 0.06684 -0.07113 -0.23523 -0.58427 28 4XY 0.25128 0.10205 -0.16652 -0.04864 0.05392 29 4XZ 0.46255 0.06532 -0.30374 0.04502 0.03248 30 4YZ -0.09921 0.01799 0.08115 0.01975 0.02234 31 3 H 1S -0.03261 0.05180 0.02793 0.06800 0.06687 32 2S 0.02842 0.37897 0.46180 -0.02430 -0.18197 33 4 C 1S 0.05437 0.02726 0.13249 -0.05642 -0.14229 34 2S -0.09130 0.54649 0.96657 0.56015 0.89934 35 2PX 0.36266 -0.13091 0.27721 0.04869 0.03284 36 2PY 0.11309 -0.11400 0.13223 0.06370 0.02429 37 2PZ -0.13154 0.11777 -0.09164 -0.03044 -0.00791 38 3S -1.34976 -2.27606 -7.12899 -0.89740 0.29704 39 3PX 0.63295 -0.30641 0.47489 0.44206 -0.11616 40 3PY 0.23086 -0.99018 -1.09657 0.07453 -0.04703 41 3PZ -0.45762 -1.23667 -3.06413 -0.31084 -0.08926 42 4XX -0.32942 0.26619 -0.55766 -0.30609 -0.59112 43 4YY 0.22214 -0.37693 0.25295 -0.19856 -0.49177 44 4ZZ 0.17209 -0.06674 0.07080 -0.23521 -0.58568 45 4XY -0.25190 0.10217 -0.16653 0.04858 -0.05383 46 4XZ 0.46325 -0.06530 0.30382 0.04498 0.03264 47 4YZ 0.09930 0.01787 0.08134 -0.01972 -0.02239 48 5 H 1S -0.03255 -0.05187 -0.02799 0.06801 0.06729 49 2S 0.02894 -0.37910 -0.46222 -0.02403 -0.18311 50 6 H 1S 0.01189 0.10845 0.04965 0.01228 0.11124 51 2S 0.10776 0.10143 0.56661 0.08363 -0.10430 52 7 C 1S -0.00828 -0.00093 0.01034 0.04047 -0.23599 53 2S 0.00820 -0.06142 -0.20122 -0.31462 1.41813 54 2PX -0.02695 -0.01276 -0.00461 0.00829 0.00107 55 2PY 0.01794 0.02124 0.01716 -0.03411 0.02822 56 2PZ 0.02266 0.08435 0.19568 0.00114 0.01355 57 3S 0.01880 -0.70567 -1.54926 -0.14809 0.70003 58 3PX 0.04185 0.06451 -0.14346 -0.10392 -0.00753 59 3PY -0.04981 0.02689 -0.08066 0.04470 -0.08636 60 3PZ 0.04070 0.17430 0.43029 0.00322 0.10035 61 4XX 0.01574 -0.00478 0.08416 0.17985 -0.94017 62 4YY -0.03923 0.00949 0.01144 0.16054 -0.80910 63 4ZZ -0.03576 0.00496 0.02094 0.16672 -0.90905 64 4XY -0.02683 -0.04916 -0.06702 -0.00250 0.00243 65 4XZ 0.05598 -0.01612 0.06602 0.03076 -0.00908 66 4YZ -0.00861 -0.05329 -0.04214 0.01032 0.04352 67 8 H 1S 0.02462 0.05138 0.08182 -0.00284 0.08653 68 2S -0.00930 0.09093 -0.01263 -0.01134 -0.24266 69 9 H 1S -0.04698 -0.00131 0.00445 -0.01141 0.09399 70 2S -0.02744 0.04153 0.18512 0.08717 -0.24493 71 10 C 1S -0.00827 0.00093 -0.01035 0.04051 -0.23591 72 2S 0.00803 0.06141 0.20130 -0.31558 1.41712 73 2PX -0.02692 0.01276 0.00459 0.00838 0.00125 74 2PY -0.01802 0.02129 0.01730 0.03407 -0.02825 75 2PZ 0.02289 -0.08433 -0.19567 0.00124 0.01334 76 3S 0.01700 0.70566 1.54919 -0.14723 0.70359 77 3PX 0.04188 -0.06462 0.14336 -0.10470 -0.00825 78 3PY 0.04970 0.02699 -0.08041 -0.04515 0.08567 79 3PZ 0.04136 -0.17423 -0.43028 0.00248 0.09863 80 4XX 0.01575 0.00481 -0.08418 0.18015 -0.93984 81 4YY -0.03909 -0.00946 -0.01141 0.16097 -0.80852 82 4ZZ -0.03582 -0.00504 -0.02106 0.16707 -0.90851 83 4XY 0.02684 -0.04914 -0.06694 0.00250 -0.00249 84 4XZ 0.05602 0.01616 -0.06593 0.03077 -0.00926 85 4YZ 0.00860 -0.05329 -0.04212 -0.01031 -0.04341 86 11 H 1S 0.02472 -0.05136 -0.08177 -0.00303 0.08609 87 2S -0.00932 -0.09102 0.01256 -0.01123 -0.24254 88 12 H 1S -0.04693 0.00129 -0.00449 -0.01138 0.09399 89 2S -0.02726 -0.04149 -0.18508 0.08760 -0.24455 90 13 C 1S 0.02352 0.04343 0.05414 -0.05781 -0.10967 91 2S 0.13291 0.16608 0.18590 0.56794 0.81924 92 2PX 0.04384 0.01566 0.10147 -0.00120 -0.01151 93 2PY 0.04075 -0.05453 0.05725 0.03838 0.03987 94 2PZ -0.02474 -0.02493 -0.08234 -0.01485 0.00871 95 3S -0.57537 -2.56595 -3.83369 -0.19279 0.04212 96 3PX 0.34462 1.25654 1.81006 0.22836 0.13065 97 3PY 0.00622 -0.83442 -1.28537 -0.01281 -0.06337 98 3PZ -0.08455 -0.68479 -0.73611 -0.04016 -0.07343 99 4XX -0.12546 0.04327 -0.09273 -0.31856 -0.42630 100 4YY 0.03529 -0.13825 0.09433 -0.25399 -0.42880 101 4ZZ 0.09291 0.08590 0.09981 -0.22733 -0.44523 102 4XY -0.03707 -0.59346 -0.21602 0.00096 0.04245 103 4XZ 0.05317 0.16867 0.14914 0.01460 -0.00135 104 4YZ -0.00113 0.32197 0.08977 -0.00217 -0.02652 105 14 H 1S 0.02631 -0.30518 -0.12991 0.04831 0.06060 106 2S -0.07312 -0.28938 -0.48746 -0.11452 -0.13937 107 15 C 1S -0.00808 0.06245 0.09566 -0.02609 -0.16793 108 2S -0.15105 0.43319 1.36042 0.05444 0.84659 109 2PX 0.03989 -0.14097 0.00488 -0.03435 -0.00022 110 2PY 0.03537 0.00507 -0.12821 0.01465 0.01364 111 2PZ 0.02456 0.14566 0.17639 -0.02836 0.01761 112 3S 0.69482 -2.91254 -5.83668 0.44520 0.66188 113 3PX 0.12292 -0.00626 0.64308 0.09806 0.01620 114 3PY -0.35308 1.25305 2.84509 -0.24052 -0.19662 115 3PZ -0.15109 -0.04206 0.06369 -0.08581 -0.05719 116 4XX -0.02332 -0.39144 -0.36451 -0.02468 -0.53689 117 4YY 0.00640 0.28321 0.02221 -0.07006 -0.68894 118 4ZZ 0.05673 0.06644 -0.08233 -0.06757 -0.47926 119 4XY -0.13015 0.09189 0.02639 -0.02070 0.00370 120 4XZ -0.14232 0.24806 0.08567 0.01793 0.00630 121 4YZ 0.03444 0.01238 -0.11550 0.03716 -0.01584 122 16 H 1S 0.01193 -0.10843 -0.04960 0.01235 0.11114 123 2S 0.10825 -0.10128 -0.56632 0.08375 -0.10541 124 17 C 1S 0.02355 -0.04342 -0.05415 -0.05780 -0.10954 125 2S 0.13290 -0.16604 -0.18592 0.56807 0.81712 126 2PX 0.04381 -0.01565 -0.10149 -0.00118 -0.01158 127 2PY -0.04018 -0.05457 0.05718 -0.03836 -0.04011 128 2PZ -0.02475 0.02485 0.08235 -0.01489 0.00879 129 3S -0.57933 2.56571 3.83367 -0.19359 0.04892 130 3PX 0.34532 -1.25627 -1.80989 0.22880 0.12689 131 3PY -0.00306 -0.83503 -1.28613 0.01293 0.06050 132 3PZ -0.08483 0.68419 0.73513 -0.04033 -0.07199 133 4XX -0.12490 -0.04309 0.09287 -0.31861 -0.42522 134 4YY 0.03437 0.13774 -0.09450 -0.25401 -0.42770 135 4ZZ 0.09309 -0.08554 -0.09982 -0.22734 -0.44449 136 4XY 0.03651 -0.59337 -0.21587 -0.00096 -0.04249 137 4XZ 0.05305 -0.16905 -0.14920 0.01465 -0.00156 138 4YZ 0.00127 0.32214 0.08979 0.00213 0.02659 139 18 H 1S 0.02635 0.30519 0.12990 0.04831 0.06065 140 2S -0.07375 0.28934 0.48744 -0.11460 -0.13797 141 19 O 1S -0.01290 -0.00948 0.01383 -0.37135 0.03822 142 2S -0.20568 -0.19866 -0.70946 -0.40069 0.00025 143 2PX -0.07006 0.00062 -0.04026 -0.05690 0.03448 144 2PY 0.05355 0.00048 0.02269 -0.11418 0.02352 145 2PZ 0.03152 -0.03392 -0.00028 0.00222 -0.01316 146 3S 0.60741 0.82388 2.29723 4.56179 -0.37108 147 3PX 1.25466 -0.15713 1.75373 0.29569 0.01330 148 3PY -0.32990 0.37011 0.20616 0.89991 -0.02092 149 3PZ -0.66112 0.42540 -0.56562 0.02160 0.01228 150 4XX 0.52312 -0.09991 0.65441 -1.10775 0.18968 151 4YY -0.42201 0.22515 -0.18241 -1.12338 0.12551 152 4ZZ -0.09196 -0.13378 -0.03632 -1.27106 0.14252 153 4XY 0.53249 -0.24985 0.39272 -0.03154 0.04495 154 4XZ -0.27221 0.14954 -0.21155 -0.10862 -0.05801 155 4YZ -0.32463 0.24924 -0.19776 0.09566 -0.00707 156 20 C 1S -0.06346 0.00001 0.00002 -0.12736 0.01717 157 2S 0.04434 0.00007 0.00019 1.10472 -0.00011 158 2PX 0.20891 -0.00004 0.00002 -0.13359 0.01879 159 2PY -0.00030 0.38356 -0.13157 -0.00001 0.00012 160 2PZ -0.22473 0.00001 0.00007 0.09622 0.00422 161 3S 1.82142 -0.00022 -0.00076 -1.93900 -0.07230 162 3PX 0.41635 -0.00029 -0.00040 -0.60018 -0.08917 163 3PY -0.00025 0.43927 -0.66485 -0.00022 0.00050 164 3PZ -0.37204 -0.00008 0.00007 0.62038 -0.06231 165 4XX -0.17698 -0.00009 0.00001 -0.61113 0.04424 166 4YY 0.28890 0.00005 -0.00007 -0.46202 0.00740 167 4ZZ -0.09294 0.00006 0.00000 -0.60112 0.04917 168 4XY -0.00038 0.32759 -0.17197 0.00000 -0.00004 169 4XZ -0.20771 0.00004 0.00004 0.05062 0.03036 170 4YZ 0.00022 -0.29412 0.20455 0.00000 0.00018 171 21 H 1S -0.01199 0.00001 0.00000 0.22545 -0.02345 172 2S -0.08434 -0.00010 -0.00016 0.00346 -0.02845 173 22 H 1S -0.08970 0.00001 0.00007 0.23546 -0.00706 174 2S -0.07192 0.00010 0.00009 -0.09895 0.11177 175 23 O 1S -0.01291 0.00945 -0.01383 -0.37148 0.03943 176 2S -0.20612 0.19852 0.70956 -0.40090 0.00226 177 2PX -0.06998 -0.00059 0.04028 -0.05694 0.03478 178 2PY -0.05354 0.00045 0.02271 0.11419 -0.02402 179 2PZ 0.03149 0.03392 0.00034 0.00222 -0.01315 180 3S 0.60934 -0.82300 -2.29729 4.56379 -0.38777 181 3PX 1.25465 0.15737 -1.75456 0.29633 0.00987 182 3PY 0.32941 0.37010 0.20562 -0.90007 0.02339 183 3PZ -0.66049 -0.42550 0.56541 0.02164 0.01311 184 4XX 0.52324 0.10016 -0.65509 -1.10803 0.19302 185 4YY -0.42175 -0.22536 0.18274 -1.12378 0.12934 186 4ZZ -0.09224 0.13359 0.03650 -1.27156 0.14675 187 4XY -0.53196 -0.24981 0.39276 0.03150 -0.04443 188 4XZ -0.27206 -0.14976 0.21147 -0.10859 -0.05736 189 4YZ 0.32423 0.24917 -0.19771 -0.09569 0.00694 181 182 183 184 185 V V V V V Eigenvalues -- 4.18463 4.26440 4.28147 4.41683 4.42834 1 1 C 1S -0.07179 0.00000 0.07220 0.02261 0.14191 2 2S -0.59169 0.01442 -0.54821 -0.08696 -0.11405 3 2PX -0.05136 -0.03278 0.05393 -0.00758 -0.03043 4 2PY -0.04523 -0.01580 0.00987 -0.01366 0.08821 5 2PZ -0.07162 0.02827 0.00999 0.02859 -0.00850 6 3S 3.23452 0.08466 -0.18024 -0.07966 -1.16875 7 3PX -0.34391 0.00844 -0.20100 -0.00595 -0.07100 8 3PY 1.72904 0.10626 0.12294 0.10326 -0.72467 9 3PZ 0.15256 0.00200 0.07181 -0.22092 0.09418 10 4XX 0.13823 -0.08373 0.32219 0.01990 0.33749 11 4YY -0.01868 0.00117 0.31389 0.08813 0.35516 12 4ZZ 0.00319 0.03021 0.34324 0.11915 0.32046 13 4XY -0.00987 -0.04940 0.05061 0.02139 -0.05709 14 4XZ -0.00483 0.03720 -0.09272 -0.02022 0.05371 15 4YZ -0.02303 0.05338 0.03521 0.05123 0.01249 16 2 C 1S 0.05735 -0.00254 0.22185 0.18524 -0.05688 17 2S -1.31422 0.08113 -1.00150 -0.91600 0.36709 18 2PX -0.11028 -0.00743 -0.02080 0.00666 -0.03678 19 2PY -0.03964 -0.03452 -0.02488 -0.03108 0.01722 20 2PZ 0.06099 0.02271 0.05862 0.06358 -0.00904 21 3S 4.33248 -0.13275 -0.82126 -1.18020 0.38225 22 3PX -0.97372 0.27482 -0.18677 0.17171 -0.82347 23 3PY -0.73271 0.07332 0.14313 -0.05349 0.10627 24 3PZ 1.81367 -0.25104 -0.16990 -0.31799 0.19650 25 4XX 0.61949 -0.01783 0.81704 0.75792 -0.23556 26 4YY 0.53201 -0.02251 0.70699 0.63848 -0.23690 27 4ZZ 0.47021 -0.04420 0.83271 0.70082 -0.22966 28 4XY 0.02990 -0.01275 -0.04142 -0.03850 0.07121 29 4XZ -0.06347 0.04654 -0.02843 -0.02215 0.00575 30 4YZ -0.03036 -0.00471 -0.00913 -0.01335 0.02560 31 3 H 1S -0.13232 -0.02636 -0.09636 -0.05837 0.03412 32 2S 0.38359 -0.08762 0.12825 0.10253 -0.06692 33 4 C 1S -0.05688 -0.00242 0.22184 0.18504 0.05739 34 2S 1.31160 0.07905 -1.00167 -0.91473 -0.36956 35 2PX 0.11014 -0.00760 -0.02081 0.00654 0.03685 36 2PY -0.03956 0.03456 0.02486 0.03100 0.01734 37 2PZ -0.06096 0.02281 0.05866 0.06359 0.00920 38 3S -4.33354 -0.12656 -0.82024 -1.17858 -0.38559 39 3PX 0.97378 0.27342 -0.18674 0.16874 0.82379 40 3PY -0.73214 -0.07215 -0.14289 0.05336 0.10655 41 3PZ -1.81487 -0.24823 -0.16945 -0.31779 -0.19760 42 4XX -0.61751 -0.01675 0.81705 0.75708 0.23761 43 4YY -0.53041 -0.02160 0.70700 0.63765 0.23868 44 4ZZ -0.46856 -0.04340 0.83279 0.70003 0.23158 45 4XY 0.03017 0.01272 0.04143 0.03829 0.07136 46 4XZ 0.06347 0.04642 -0.02840 -0.02215 -0.00577 47 4YZ -0.03031 0.00478 0.00909 0.01319 0.02564 48 5 H 1S 0.13207 -0.02651 -0.09641 -0.05834 -0.03424 49 2S -0.38350 -0.08693 0.12837 0.10216 0.06712 50 6 H 1S 0.03680 0.00119 -0.02169 0.00425 -0.06169 51 2S 0.36870 0.04382 0.12100 0.08767 -0.13791 52 7 C 1S -0.02895 -0.14242 -0.08192 -0.19707 0.15990 53 2S 0.35669 0.67299 0.51375 0.82586 -1.04284 54 2PX -0.06035 -0.02770 0.02419 0.03163 -0.03810 55 2PY -0.00545 -0.00977 0.01818 -0.02952 0.05373 56 2PZ 0.06298 0.04682 0.03501 0.06810 -0.04560 57 3S -1.17667 0.58300 0.25708 1.11995 -0.31610 58 3PX 0.24575 0.11733 -0.12592 -0.16260 0.33018 59 3PY -0.23037 0.02446 -0.01811 -0.03175 0.11636 60 3PZ 0.61560 -0.09683 0.04887 -0.22190 -0.23887 61 4XX -0.12031 -0.52787 -0.32170 -0.71781 0.66394 62 4YY -0.19599 -0.46450 -0.28591 -0.62556 0.72594 63 4ZZ -0.20901 -0.52528 -0.38627 -0.70846 0.63117 64 4XY -0.01218 -0.00892 -0.00852 0.00886 0.01095 65 4XZ 0.06614 -0.01774 0.04219 0.02064 0.01897 66 4YZ 0.01425 -0.00954 -0.02471 -0.00147 -0.04467 67 8 H 1S 0.15492 0.04564 0.02738 0.03417 -0.00367 68 2S -0.06654 -0.03462 -0.16230 -0.29638 0.28009 69 9 H 1S -0.00691 0.02022 0.03303 0.04191 -0.11457 70 2S -0.13874 -0.14870 -0.02912 -0.07598 0.12239 71 10 C 1S 0.02941 -0.14251 -0.08194 -0.19631 -0.16040 72 2S -0.35949 0.67383 0.51396 0.82111 1.04495 73 2PX 0.06025 -0.02778 0.02415 0.03160 0.03817 74 2PY -0.00535 0.00976 -0.01819 0.02925 0.05378 75 2PZ -0.06296 0.04694 0.03503 0.06796 0.04579 76 3S 1.17536 0.58135 0.25669 1.11735 0.31903 77 3PX -0.24550 0.11763 -0.12560 -0.16235 -0.33078 78 3PY -0.23026 -0.02412 0.01812 0.03172 0.11631 79 3PZ -0.61583 -0.09589 0.04912 -0.22277 0.23851 80 4XX 0.12219 -0.52827 -0.32179 -0.71479 -0.66576 81 4YY 0.19758 -0.46503 -0.28602 -0.62213 -0.72747 82 4ZZ 0.21067 -0.52579 -0.38638 -0.70550 -0.63305 83 4XY -0.01206 0.00895 0.00850 -0.00891 0.01097 84 4XZ -0.06608 -0.01764 0.04221 0.02069 -0.01885 85 4YZ 0.01444 0.00954 0.02479 0.00163 -0.04472 86 11 H 1S -0.15503 0.04587 0.02746 0.03403 0.00378 87 2S 0.06699 -0.03470 -0.16220 -0.29545 -0.28106 88 12 H 1S 0.00664 0.02024 0.03300 0.04163 0.11466 89 2S 0.13914 -0.14892 -0.02925 -0.07509 -0.12256 90 13 C 1S -0.04206 0.25862 -0.18537 0.06823 0.27291 91 2S 0.67606 -1.46883 1.05192 -0.32208 -1.37631 92 2PX 0.02550 -0.06909 0.06362 -0.02254 -0.09333 93 2PY -0.07502 -0.04247 0.04713 -0.00022 0.22339 94 2PZ -0.03484 0.03044 -0.03114 0.00879 0.04330 95 3S -2.24733 -0.81310 0.72895 -0.29539 -1.59568 96 3PX 1.23873 0.21220 -0.16489 0.12449 0.11243 97 3PY -0.97459 -0.07968 -0.04334 -0.03366 -0.53594 98 3PZ -0.47041 -0.10818 0.03735 -0.06777 0.00069 99 4XX -0.34048 1.00165 -0.70160 0.26355 0.99159 100 4YY -0.36250 0.91256 -0.65427 0.22572 1.24286 101 4ZZ -0.23145 0.97030 -0.73954 0.22562 1.00877 102 4XY -0.01452 -0.01383 -0.01695 -0.02081 -0.01513 103 4XZ 0.05896 -0.00089 0.04830 0.03341 -0.00617 104 4YZ 0.01991 -0.00036 -0.00344 -0.01071 0.01962 105 14 H 1S -0.02228 -0.13585 0.07482 -0.03447 -0.11745 106 2S -0.46702 0.12153 -0.12183 -0.00210 0.13935 107 15 C 1S 0.07240 -0.00018 0.07221 0.02306 -0.14181 108 2S 0.58834 0.01358 -0.54856 -0.08738 0.11355 109 2PX 0.05128 -0.03282 0.05393 -0.00769 0.03036 110 2PY -0.04527 0.01588 -0.00988 0.01339 0.08825 111 2PZ 0.07162 0.02816 0.00997 0.02854 0.00863 112 3S -3.23618 0.09014 -0.17923 -0.08366 1.16847 113 3PX 0.34341 0.00798 -0.20110 -0.00581 0.07127 114 3PY 1.72881 -0.10921 -0.12360 -0.10087 -0.72514 115 3PZ -0.15123 0.00214 0.07174 -0.22069 -0.09518 116 4XX -0.13632 -0.08366 0.32237 0.02114 -0.33722 117 4YY 0.02132 0.00106 0.31402 0.08930 -0.35477 118 4ZZ -0.00123 0.03000 0.34333 0.11999 -0.31995 119 4XY -0.00980 0.04933 -0.05056 -0.02131 -0.05713 120 4XZ 0.00482 0.03719 -0.09278 -0.02011 -0.05382 121 4YZ -0.02307 -0.05333 -0.03525 -0.05121 0.01234 122 16 H 1S -0.03714 0.00127 -0.02169 0.00409 0.06172 123 2S -0.36789 0.04446 0.12116 0.08729 0.13832 124 17 C 1S 0.04272 0.25842 -0.18539 0.06880 -0.27284 125 2S -0.68051 -1.46698 1.05230 -0.32492 1.37605 126 2PX -0.02550 -0.06903 0.06363 -0.02274 0.09330 127 2PY -0.07488 0.04267 -0.04705 -0.00026 0.22342 128 2PZ 0.03476 0.03040 -0.03117 0.00887 -0.04314 129 3S 2.24619 -0.81616 0.72811 -0.29809 1.59516 130 3PX -1.23869 0.21427 -0.16436 0.12456 -0.11207 131 3PY -0.97511 0.08123 0.04375 0.03463 -0.53591 132 3PZ 0.46976 -0.10893 0.03711 -0.06752 -0.00124 133 4XX 0.34307 1.00060 -0.70181 0.26554 -0.99133 134 4YY 0.36496 0.91135 -0.65449 0.22826 -1.24267 135 4ZZ 0.23401 0.96944 -0.73967 0.22777 -1.00858 136 4XY -0.01431 0.01385 0.01692 0.02087 -0.01505 137 4XZ -0.05888 -0.00078 0.04835 0.03343 0.00628 138 4YZ 0.01996 0.00027 0.00352 0.01060 0.01946 139 18 H 1S 0.02191 -0.13583 0.07481 -0.03470 0.11742 140 2S 0.46756 0.12065 -0.12209 -0.00178 -0.13943 141 19 O 1S -0.38885 -0.02422 0.04776 -0.18606 -0.15460 142 2S -0.66271 -0.14431 0.01369 -0.21357 -0.24903 143 2PX -0.09431 -0.02588 -0.03484 -0.04203 -0.06273 144 2PY -0.16321 0.01490 0.02316 -0.09785 -0.07053 145 2PZ -0.00537 0.02235 0.01733 -0.00896 0.01024 146 3S 5.42036 0.50074 -0.57297 2.61427 2.09785 147 3PX 1.14917 0.08892 -0.09499 0.18371 0.30561 148 3PY 0.80568 0.23351 0.01210 0.36891 0.27001 149 3PZ -0.26564 0.00411 0.09378 0.05324 -0.08929 150 4XX -1.04159 -0.04812 0.05648 -0.67191 -0.49502 151 4YY -1.24256 0.07260 0.31232 -0.66844 -0.50216 152 4ZZ -1.37985 -0.09775 0.12850 -0.65227 -0.53848 153 4XY 0.16613 -0.07315 -0.12617 0.05086 0.01276 154 4XZ -0.20744 -0.05750 0.04099 0.09225 -0.02591 155 4YZ -0.03143 0.09941 0.10172 -0.03609 0.01232 156 20 C 1S -0.00021 -0.27992 -0.26207 0.27107 0.00048 157 2S 0.00139 1.66560 1.37539 -1.49146 -0.00249 158 2PX -0.00009 -0.09033 -0.08108 0.04313 0.00009 159 2PY 0.08557 -0.00008 -0.00002 -0.00004 0.03103 160 2PZ 0.00011 0.09098 0.06446 -0.00443 0.00001 161 3S -0.00008 0.93808 1.42601 -2.36388 -0.00433 162 3PX -0.00044 -0.11308 0.15983 -0.34473 -0.00080 163 3PY 0.31970 -0.00017 0.00001 -0.00052 0.21717 164 3PZ 0.00018 0.08874 -0.03192 0.11664 0.00011 165 4XX -0.00090 -1.09701 -0.95579 1.07076 0.00184 166 4YY -0.00086 -1.18692 -1.10677 1.18155 0.00206 167 4ZZ -0.00089 -1.11844 -1.00438 1.00345 0.00174 168 4XY -0.02198 0.00003 0.00004 -0.00002 0.00496 169 4XZ 0.00000 0.04966 0.00300 -0.02954 -0.00004 170 4YZ 0.11624 -0.00007 -0.00001 -0.00007 0.03413 171 21 H 1S 0.00014 0.08688 0.05384 -0.01207 -0.00002 172 2S -0.00030 -0.29742 -0.25185 0.28908 0.00043 173 22 H 1S 0.00016 0.11005 0.04699 0.04903 0.00011 174 2S -0.00024 -0.30643 -0.31381 0.42656 0.00088 175 23 O 1S 0.38858 -0.02473 0.04768 -0.18664 0.15396 176 2S 0.66240 -0.14528 0.01357 -0.21452 0.24827 177 2PX 0.09420 -0.02600 -0.03488 -0.04232 0.06261 178 2PY -0.16309 -0.01470 -0.02312 0.09812 -0.07019 179 2PZ 0.00546 0.02234 0.01733 -0.00894 -0.01027 180 3S -5.41712 0.50813 -0.57204 2.62203 -2.08899 181 3PX -1.14957 0.09070 -0.09483 0.18489 -0.30507 182 3PY 0.80467 -0.23459 -0.01228 -0.36990 0.26863 183 3PZ 0.26555 0.00377 0.09376 0.05298 0.08946 184 4XX 1.04032 -0.04944 0.05616 -0.67377 0.49279 185 4YY 1.24201 0.07100 0.31212 -0.67036 0.49983 186 4ZZ 1.37896 -0.09955 0.12828 -0.65424 0.53626 187 4XY 0.16639 0.07285 0.12608 -0.05089 0.01256 188 4XZ 0.20749 -0.05775 0.04098 0.09213 0.02619 189 4YZ -0.03152 -0.09938 -0.10168 0.03611 0.01247 186 187 188 189 V V V V Eigenvalues -- 4.55720 4.56500 4.70946 5.02849 1 1 C 1S -0.31990 -0.07555 -0.18599 -0.45069 2 2S 1.59814 0.12577 0.66369 0.48936 3 2PX 0.02162 0.03980 0.05092 -0.03538 4 2PY -0.07985 -0.05900 -0.10245 -0.25092 5 2PZ -0.00638 -0.02662 0.04616 -0.09282 6 3S 2.52103 1.09841 1.40272 8.01818 7 3PX -0.20051 -0.00416 0.34796 -0.62263 8 3PY 0.25896 0.69789 0.46677 3.18333 9 3PZ 0.10368 -0.12415 0.12285 0.14705 10 4XX -1.24159 -0.28517 -0.63935 -1.21347 11 4YY -1.19927 -0.23309 -0.62227 -1.25278 12 4ZZ -1.25828 -0.11747 -0.68512 -1.27618 13 4XY -0.00021 -0.05748 -0.01882 -0.00663 14 4XZ -0.02892 0.07652 0.08272 -0.03298 15 4YZ 0.01201 0.04827 -0.05765 0.01177 16 2 C 1S 0.16814 0.11606 0.31376 -0.27817 17 2S -0.75559 -0.57694 -0.92512 0.20894 18 2PX -0.00924 0.03621 0.05369 0.02921 19 2PY -0.01542 -0.01090 -0.02813 -0.01361 20 2PZ 0.05877 -0.00213 0.12601 -0.04278 21 3S -1.33215 -0.53471 -3.68123 7.61870 22 3PX -0.12018 -0.15330 0.30998 0.24376 23 3PY -0.04180 0.09256 0.82825 -1.41379 24 3PZ -0.27798 0.48589 -0.98687 2.36391 25 4XX 0.69275 0.42886 0.99639 -0.68398 26 4YY 0.53870 0.48278 1.09987 -0.76932 27 4ZZ 0.66655 0.44981 1.00378 -0.73087 28 4XY 0.05659 0.00527 -0.03731 -0.05578 29 4XZ 0.05857 -0.01703 -0.04238 -0.07556 30 4YZ 0.04199 -0.01340 0.02306 -0.08545 31 3 H 1S -0.03696 0.04447 -0.02948 -0.07076 32 2S 0.14141 0.27367 0.01793 0.19605 33 4 C 1S 0.16782 -0.11660 -0.31381 0.27816 34 2S -0.75389 0.57919 0.92523 -0.20893 35 2PX -0.00921 -0.03627 -0.05370 -0.02921 36 2PY 0.01534 -0.01103 -0.02811 -0.01362 37 2PZ 0.05873 0.00195 -0.12606 0.04280 38 3S -1.33138 0.53926 3.68140 -7.61859 39 3PX -0.11953 0.15309 -0.30971 -0.24406 40 3PY 0.04206 0.09262 0.82789 -1.41295 41 3PZ -0.27907 -0.48468 0.98759 -2.36499 42 4XX 0.69151 -0.43091 -0.99651 0.68404 43 4YY 0.53736 -0.48449 -1.10004 0.76937 44 4ZZ 0.66525 -0.45189 -1.00391 0.73071 45 4XY -0.05658 0.00536 -0.03730 -0.05580 46 4XZ 0.05864 0.01692 0.04234 0.07560 47 4YZ -0.04209 -0.01337 0.02300 -0.08539 48 5 H 1S -0.03698 -0.04431 0.02952 0.07071 49 2S 0.14078 -0.27407 -0.01782 -0.19630 50 6 H 1S 0.02585 0.05929 0.04798 0.06371 51 2S -0.30032 0.12881 -0.03802 0.31326 52 7 C 1S 0.09584 -0.27606 0.21693 0.01114 53 2S -0.49255 1.20918 -0.73170 -0.03198 54 2PX 0.00413 -0.02847 -0.01811 -0.00469 55 2PY -0.00689 -0.05018 0.01394 -0.00980 56 2PZ -0.01634 0.09348 -0.04925 0.17021 57 3S -1.02342 2.10181 -2.89789 -2.59861 58 3PX -0.01798 0.33339 0.26466 -0.15890 59 3PY 0.12729 0.36237 -0.55716 -0.11042 60 3PZ 0.21949 -0.10847 0.46271 0.89070 61 4XX 0.35900 -0.96154 0.66112 0.00333 62 4YY 0.31465 -1.12115 0.82454 0.02162 63 4ZZ 0.46184 -0.95832 0.75808 0.05741 64 4XY -0.01883 0.01981 0.02436 -0.03709 65 4XZ 0.00144 -0.02304 -0.03962 0.02307 66 4YZ 0.07732 -0.02866 0.09514 0.05866 67 8 H 1S 0.01676 0.02714 0.08134 0.12236 68 2S 0.09635 -0.13281 0.32714 -0.02461 69 9 H 1S -0.00122 -0.03987 0.05245 0.09007 70 2S 0.14250 -0.34474 0.07187 0.14797 71 10 C 1S 0.09631 0.27609 -0.21700 -0.01112 72 2S -0.49460 -1.20892 0.73199 0.03188 73 2PX 0.00419 0.02844 0.01814 0.00468 74 2PY 0.00682 -0.05020 0.01394 -0.00969 75 2PZ -0.01652 -0.09357 0.04929 -0.17021 76 3S -1.02655 -2.10120 2.89846 2.59849 77 3PX -0.01855 -0.33326 -0.26454 0.15879 78 3PY -0.12691 0.36250 -0.55693 -0.10989 79 3PZ 0.21943 0.10862 -0.46323 -0.89070 80 4XX 0.36060 0.96157 -0.66140 -0.00323 81 4YY 0.31664 1.12122 -0.82486 -0.02162 82 4ZZ 0.46337 0.95812 -0.75825 -0.05730 83 4XY 0.01888 0.01973 0.02435 -0.03705 84 4XZ 0.00149 0.02302 0.03958 -0.02305 85 4YZ -0.07746 -0.02839 0.09512 0.05870 86 11 H 1S 0.01669 -0.02721 -0.08136 -0.12236 87 2S 0.09660 0.13294 -0.32714 0.02454 88 12 H 1S -0.00115 0.03987 -0.05243 -0.09008 89 2S 0.14310 0.34450 -0.07191 -0.14789 90 13 C 1S 0.01774 0.24918 0.02580 0.04473 91 2S -0.17587 -0.94193 -0.19187 -0.08913 92 2PX -0.03155 -0.09801 0.00772 0.04525 93 2PY -0.02177 0.16096 0.01148 -0.00803 94 2PZ 0.01358 0.04483 0.01792 -0.04862 95 3S -0.41767 -3.61596 -0.70053 -3.83934 96 3PX 0.12269 1.09807 0.28580 1.64817 97 3PY 0.05452 -1.27499 0.05378 -1.13864 98 3PZ -0.06938 -0.55925 -0.11545 -0.79411 99 4XX 0.16180 0.85309 0.10905 0.17499 100 4YY 0.07430 1.06687 0.16855 0.11475 101 4ZZ 0.10562 0.82760 0.13298 0.12235 102 4XY 0.08712 0.04953 0.07405 0.06289 103 4XZ -0.02757 0.00091 -0.07015 0.00703 104 4YZ -0.04727 -0.03942 -0.00465 -0.04252 105 14 H 1S 0.03434 -0.13017 0.00590 -0.04646 106 2S 0.00432 -0.22907 0.00259 -0.44789 107 15 C 1S -0.31972 0.07613 0.18607 0.45068 108 2S 1.59786 -0.12864 -0.66402 -0.48935 109 2PX 0.02154 -0.03981 -0.05090 0.03542 110 2PY 0.07972 -0.05920 -0.10247 -0.25092 111 2PZ -0.00628 0.02657 -0.04622 0.09268 112 3S 2.51829 -1.10340 -1.40367 -8.01775 113 3PX -0.20056 0.00439 -0.34800 0.62200 114 3PY -0.25736 0.69851 0.46716 3.18294 115 3PZ 0.10361 0.12478 -0.12269 -0.14508 116 4XX -1.24096 0.28750 0.63967 1.21340 117 4YY -1.19872 0.23518 0.62259 1.25278 118 4ZZ -1.25798 0.11975 0.68537 1.27616 119 4XY 0.00011 -0.05739 -0.01878 -0.00665 120 4XZ -0.02909 -0.07648 -0.08268 0.03294 121 4YZ -0.01190 0.04839 -0.05773 0.01177 122 16 H 1S 0.02572 -0.05933 -0.04800 -0.06368 123 2S -0.30064 -0.12838 0.03798 -0.31302 124 17 C 1S 0.01724 -0.24930 -0.02577 -0.04472 125 2S -0.17399 0.94252 0.19175 0.08912 126 2PX -0.03138 0.09808 -0.00774 -0.04525 127 2PY 0.02208 0.16098 0.01149 -0.00809 128 2PZ 0.01351 -0.04475 -0.01791 0.04859 129 3S -0.41021 3.61731 0.70056 3.83914 130 3PX 0.12039 -1.09843 -0.28584 -1.64788 131 3PY -0.05701 -1.27549 0.05365 -1.13937 132 3PZ -0.06824 0.55864 0.11551 0.79324 133 4XX 0.16015 -0.85366 -0.10898 -0.17497 134 4YY 0.07209 -1.06719 -0.16843 -0.11465 135 4ZZ 0.10401 -0.82813 -0.13288 -0.12239 136 4XY -0.08698 0.04970 0.07405 0.06289 137 4XZ -0.02762 -0.00085 0.07020 -0.00694 138 4YZ 0.04716 -0.03969 -0.00468 -0.04249 139 18 H 1S 0.03460 0.13014 -0.00592 0.04645 140 2S 0.00479 0.22913 -0.00256 0.44785 141 19 O 1S 0.00396 0.03323 0.10252 -0.11490 142 2S 0.02124 0.02165 0.19922 -0.32974 143 2PX -0.00729 0.02204 0.04991 -0.02106 144 2PY -0.00722 0.03208 0.03688 -0.03676 145 2PZ 0.01953 0.00804 -0.01070 -0.00900 146 3S -0.01629 -0.29309 -1.87043 2.60588 147 3PX 0.01460 0.07655 -0.36844 0.75000 148 3PY -0.01511 -0.08513 -0.21643 0.38350 149 3PZ -0.07176 -0.05510 0.01644 -0.07067 150 4XX -0.05271 0.16395 0.36028 -0.30424 151 4YY 0.06892 0.11033 0.34044 -0.34773 152 4ZZ -0.01132 0.10761 0.35487 -0.39449 153 4XY -0.03398 0.03011 0.03511 0.03755 154 4XZ 0.01828 -0.02295 -0.08439 0.00967 155 4YZ 0.03374 -0.02644 -0.02382 0.03555 156 20 C 1S -0.06671 -0.00005 0.00004 0.00002 157 2S 0.10922 0.00041 -0.00015 0.00010 158 2PX -0.05203 0.00006 0.00000 0.00000 159 2PY -0.00001 -0.03165 -0.03414 0.09005 160 2PZ -0.00437 -0.00004 0.00000 0.00002 161 3S 0.70648 0.00102 -0.00070 -0.00051 162 3PX 0.35613 0.00013 -0.00006 -0.00040 163 3PY -0.00002 -0.13178 -0.12155 0.01919 164 3PZ 0.07079 -0.00013 0.00011 -0.00002 165 4XX -0.17278 -0.00026 0.00016 -0.00004 166 4YY -0.22144 -0.00028 0.00014 0.00006 167 4ZZ -0.20265 -0.00019 0.00015 0.00005 168 4XY 0.00001 -0.02085 -0.00162 0.01855 169 4XZ -0.03396 0.00002 0.00002 0.00001 170 4YZ 0.00002 0.00009 -0.02672 0.03223 171 21 H 1S 0.02273 -0.00004 0.00001 0.00001 172 2S 0.04874 -0.00013 0.00012 -0.00015 173 22 H 1S -0.04770 -0.00006 0.00003 0.00004 174 2S -0.19511 -0.00010 0.00006 0.00010 175 23 O 1S 0.00403 -0.03293 -0.10262 0.11487 176 2S 0.02145 -0.02112 -0.19943 0.32971 177 2PX -0.00731 -0.02194 -0.04999 0.02111 178 2PY 0.00721 0.03192 0.03692 -0.03676 179 2PZ 0.01953 -0.00804 0.01064 0.00901 180 3S -0.01739 0.28842 1.87183 -2.60532 181 3PX 0.01412 -0.07708 0.36853 -0.75023 182 3PY 0.01530 -0.08431 -0.21670 0.38323 183 3PZ -0.07155 0.05501 -0.01616 0.07047 184 4XX -0.05271 -0.16289 -0.36065 0.30407 185 4YY 0.06911 -0.10943 -0.34078 0.34768 186 4ZZ -0.01108 -0.10650 -0.35511 0.39445 187 4XY 0.03414 0.03009 0.03505 0.03755 188 4XZ 0.01840 0.02282 0.08442 -0.00975 189 4YZ -0.03377 -0.02634 -0.02384 0.03557 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05294 2 2S -0.05108 0.30957 3 2PX 0.00160 -0.00243 0.39098 4 2PY 0.00445 -0.00084 -0.00040 0.40662 5 2PZ 0.00024 0.00629 -0.00373 0.00297 0.38429 6 3S -0.22045 0.29870 -0.02782 0.00125 -0.03966 7 3PX 0.00018 0.00403 0.15873 -0.00363 0.00202 8 3PY -0.01952 0.00223 -0.01170 0.16005 -0.02125 9 3PZ 0.00315 -0.00385 0.01339 0.00115 0.16861 10 4XX -0.01369 -0.00721 0.00188 0.00905 -0.00963 11 4YY -0.01740 0.00096 0.00104 -0.02258 0.00005 12 4ZZ -0.01373 -0.00673 -0.00271 0.00947 0.00961 13 4XY 0.00012 -0.00018 0.01212 0.00141 -0.00049 14 4XZ -0.00009 0.00010 -0.01378 -0.00027 -0.00169 15 4YZ 0.00009 0.00009 -0.00077 -0.00120 0.01146 16 2 C 1S -0.00241 0.00666 -0.00760 0.01004 -0.00221 17 2S 0.00657 -0.01206 0.02213 -0.01970 0.01235 18 2PX 0.00197 -0.00974 0.00613 -0.00643 0.00455 19 2PY -0.01061 0.02838 -0.03204 0.03772 -0.02424 20 2PZ 0.00320 -0.00873 0.01620 -0.00547 0.00522 21 3S -0.00388 -0.02685 0.02926 -0.07796 -0.03039 22 3PX -0.00022 -0.00428 0.00137 -0.00300 0.00827 23 3PY -0.00453 0.01945 -0.02130 0.04630 -0.00635 24 3PZ -0.00314 -0.00651 0.00673 -0.00397 -0.02174 25 4XX -0.00029 0.00028 -0.00069 0.00026 0.00041 26 4YY -0.00039 0.00038 -0.00094 0.00091 -0.00099 27 4ZZ -0.00015 0.00042 0.00012 0.00020 -0.00067 28 4XY 0.00092 -0.00181 0.00516 -0.00361 0.00349 29 4XZ 0.00018 -0.00102 0.00080 -0.00074 -0.00025 30 4YZ 0.00098 -0.00181 0.00513 -0.00242 0.00293 31 3 H 1S -0.00390 0.01019 -0.01891 0.00946 -0.01539 32 2S -0.00587 0.01163 -0.02749 0.01795 -0.02657 33 4 C 1S 0.01022 -0.02036 0.05330 -0.02226 0.03007 34 2S -0.02120 0.03118 -0.11367 0.04272 -0.06896 35 2PX -0.04513 0.08971 -0.18169 0.08730 -0.13208 36 2PY 0.02037 -0.04393 0.10209 -0.02727 0.05915 37 2PZ -0.03675 0.07257 -0.15580 0.05561 -0.08294 38 3S 0.01903 0.01520 -0.11828 0.06989 -0.02710 39 3PX 0.00050 0.00949 -0.05547 0.03178 -0.05988 40 3PY 0.00586 -0.00703 0.04658 0.00774 0.03861 41 3PZ -0.00130 0.02380 -0.06738 0.02466 -0.01465 42 4XX -0.00355 0.00616 0.00405 0.00484 -0.00845 43 4YY 0.00111 -0.00326 0.00389 -0.01002 0.00253 44 4ZZ 0.00039 -0.00108 0.00034 0.00099 0.01045 45 4XY 0.00294 -0.00530 0.00607 0.00470 0.00482 46 4XZ -0.00468 0.00870 -0.01147 0.00556 -0.00073 47 4YZ 0.00191 -0.00336 0.00366 0.00333 0.00110 48 5 H 1S 0.01118 -0.02250 0.02780 -0.00128 0.03565 49 2S 0.01554 -0.02496 0.04859 0.00033 0.07397 50 6 H 1S -0.05561 0.10460 0.00644 -0.26792 -0.00428 51 2S -0.01434 0.02554 0.01049 -0.23917 -0.01040 52 7 C 1S 0.01031 -0.01732 0.00540 -0.02295 -0.05699 53 2S -0.01949 0.02929 -0.01220 0.04378 0.11503 54 2PX -0.00253 0.00667 0.00961 0.00605 0.02063 55 2PY 0.01900 -0.04132 0.01085 -0.02767 -0.10535 56 2PZ 0.05809 -0.12461 0.02446 -0.10376 -0.27940 57 3S 0.01416 0.00907 -0.02012 0.07692 0.13292 58 3PX -0.00006 0.00124 0.00735 0.00238 0.01131 59 3PY 0.00638 -0.01257 0.01215 -0.00052 -0.04974 60 3PZ 0.00618 -0.03423 0.00247 -0.04354 -0.14795 61 4XX 0.00211 -0.00484 0.00211 -0.00126 -0.00742 62 4YY 0.00096 -0.00254 0.00038 -0.00947 -0.00382 63 4ZZ -0.00506 0.00987 -0.00195 0.00738 0.00529 64 4XY 0.00025 -0.00039 -0.00150 0.00040 -0.00080 65 4XZ 0.00065 -0.00126 -0.01087 -0.00086 -0.00127 66 4YZ -0.00354 0.00674 -0.00089 -0.00476 0.00856 67 8 H 1S 0.00669 -0.01947 0.01729 -0.00054 -0.02915 68 2S 0.01263 -0.02759 0.05739 -0.00566 -0.05125 69 9 H 1S 0.00809 -0.02104 -0.01315 -0.00151 -0.03010 70 2S 0.01139 -0.02502 -0.03085 -0.00400 -0.05822 71 10 C 1S -0.00216 0.00481 -0.00156 0.00949 0.00507 72 2S 0.00471 -0.01076 0.00387 -0.01888 -0.01632 73 2PX -0.00004 -0.00056 -0.00078 -0.00063 -0.00007 74 2PY -0.00889 0.02551 -0.00255 0.03578 0.03489 75 2PZ -0.00374 0.01888 -0.00369 0.01022 0.02001 76 3S -0.00345 -0.01493 0.01045 -0.07171 -0.01760 77 3PX 0.00000 -0.00118 -0.00852 -0.00166 -0.00089 78 3PY -0.00485 0.01690 -0.00075 0.04824 0.02861 79 3PZ 0.00048 0.01095 -0.00158 0.00755 0.01777 80 4XX -0.00041 0.00117 -0.00032 0.00056 0.00067 81 4YY -0.00055 0.00069 -0.00017 0.00145 0.00161 82 4ZZ 0.00002 -0.00084 0.00018 -0.00075 -0.00140 83 4XY 0.00003 -0.00012 -0.00007 -0.00029 -0.00049 84 4XZ -0.00010 0.00028 0.00076 0.00016 0.00050 85 4YZ -0.00136 0.00315 -0.00087 0.00434 0.00857 86 11 H 1S -0.00246 0.00989 -0.00480 0.00824 0.01604 87 2S -0.00396 0.01199 -0.01888 0.01608 0.02142 88 12 H 1S -0.00306 0.01092 0.00120 0.00863 0.01873 89 2S -0.00476 0.01368 0.00332 0.01891 0.02449 90 13 C 1S 0.01179 -0.01945 -0.05693 -0.02740 0.02801 91 2S -0.02285 0.03533 0.11871 0.05234 -0.06073 92 2PX 0.05018 -0.09959 -0.20249 -0.09739 0.12438 93 2PY 0.02568 -0.05672 -0.12429 -0.05177 0.06148 94 2PZ -0.02580 0.05222 0.12632 0.05109 -0.01383 95 3S 0.02296 -0.00128 0.11259 0.09438 -0.02177 96 3PX -0.00246 -0.01895 -0.08130 -0.03856 0.03075 97 3PY 0.00510 -0.00337 -0.07903 0.00788 0.04387 98 3PZ 0.00085 0.01038 0.04549 0.02077 -0.00298 99 4XX -0.00329 0.00623 -0.00268 0.00683 -0.00628 100 4YY 0.00121 -0.00292 -0.00335 -0.01093 0.00182 101 4ZZ 0.00010 -0.00025 -0.00041 0.00007 0.00796 102 4XY -0.00390 0.00699 0.00763 -0.00294 -0.00643 103 4XZ 0.00261 -0.00534 -0.00562 -0.00517 -0.00418 104 4YZ 0.00197 -0.00366 -0.00631 0.00148 -0.00195 105 14 H 1S 0.01131 -0.02355 -0.04732 0.00061 0.02346 106 2S 0.01495 -0.02309 -0.08775 0.00664 0.04727 107 15 C 1S -0.00522 0.00591 0.00174 0.00877 0.00024 108 2S 0.00591 -0.02339 -0.00096 -0.02888 -0.00583 109 2PX 0.00174 -0.00097 -0.04664 -0.00253 0.00447 110 2PY -0.00877 0.02889 0.00251 0.02677 0.00155 111 2PZ 0.00024 -0.00581 0.00447 -0.00151 -0.04885 112 3S 0.03070 -0.01850 -0.02212 -0.01232 0.02388 113 3PX 0.00001 -0.00031 -0.03154 -0.00053 -0.00493 114 3PY -0.01199 0.00155 0.01687 -0.02235 -0.01951 115 3PZ 0.00155 -0.00505 0.00707 -0.00297 -0.02867 116 4XX -0.00028 -0.00054 -0.00016 -0.00157 -0.00022 117 4YY -0.00115 0.00091 0.00009 0.00167 -0.00022 118 4ZZ -0.00047 -0.00059 0.00059 -0.00151 0.00012 119 4XY -0.00018 0.00033 0.00207 0.00016 -0.00006 120 4XZ -0.00008 0.00008 0.00056 0.00010 -0.00097 121 4YZ 0.00015 -0.00010 -0.00032 -0.00001 0.00185 122 16 H 1S -0.00252 0.00886 -0.00053 0.00773 0.00087 123 2S -0.00293 0.01471 -0.00341 0.02154 0.00771 124 17 C 1S -0.00327 0.00880 0.00949 0.01219 -0.00500 125 2S 0.00742 -0.01835 -0.02788 -0.02665 0.01501 126 2PX -0.00497 0.01243 0.00601 0.00701 -0.02590 127 2PY -0.01014 0.03037 0.03379 0.03440 -0.01560 128 2PZ 0.00207 -0.00730 -0.02104 -0.00296 -0.03048 129 3S -0.00296 -0.02633 0.00965 -0.09537 -0.01394 130 3PX 0.00467 0.00531 -0.01959 0.00848 -0.00449 131 3PY -0.00112 0.01572 -0.00373 0.04566 0.01449 132 3PZ -0.00264 -0.00324 -0.00848 -0.00374 -0.04033 133 4XX -0.00004 0.00006 0.00044 0.00016 -0.00016 134 4YY -0.00070 0.00139 0.00289 0.00286 -0.00156 135 4ZZ -0.00004 0.00013 -0.00045 0.00003 0.00008 136 4XY -0.00166 0.00340 0.00836 0.00493 -0.00518 137 4XZ -0.00001 0.00025 -0.00059 0.00003 0.00067 138 4YZ 0.00088 -0.00189 -0.00510 -0.00263 0.00066 139 18 H 1S -0.00740 0.01695 0.03330 0.01819 -0.01772 140 2S -0.01142 0.02086 0.06372 0.03100 -0.03797 141 19 O 1S -0.00212 0.00634 -0.01200 -0.00073 0.00116 142 2S 0.00441 -0.01188 0.02522 0.00241 -0.00030 143 2PX 0.01911 -0.03413 0.07650 -0.01384 0.01526 144 2PY -0.00467 0.01088 -0.01094 -0.00568 -0.01056 145 2PZ 0.01711 -0.02226 0.04533 -0.01767 0.02236 146 3S 0.00725 -0.02758 0.06947 0.00081 -0.02106 147 3PX 0.01399 -0.02848 0.06671 -0.01036 0.00560 148 3PY -0.00369 0.00690 -0.00606 -0.00551 -0.01414 149 3PZ 0.01543 -0.02194 0.04500 -0.01907 0.02603 150 4XX -0.00089 0.00162 -0.00663 0.00171 -0.00182 151 4YY -0.00061 0.00147 -0.00077 -0.00127 0.00013 152 4ZZ 0.00025 0.00012 0.00124 -0.00009 0.00305 153 4XY 0.00073 -0.00181 0.00393 -0.00076 0.00065 154 4XZ -0.00009 0.00073 -0.00107 0.00016 0.00008 155 4YZ 0.00036 -0.00036 0.00039 0.00045 -0.00006 156 20 C 1S 0.00098 -0.00191 0.00424 -0.00054 0.00198 157 2S -0.00216 0.00659 -0.01152 0.00278 -0.00579 158 2PX -0.00284 0.00785 -0.01195 0.00228 -0.00757 159 2PY 0.00135 -0.00428 0.01339 0.00408 -0.00103 160 2PZ 0.00168 -0.00531 0.01033 -0.00301 0.00678 161 3S -0.00394 0.00686 -0.02099 0.00566 -0.00246 162 3PX -0.00116 0.00116 -0.00256 0.00053 -0.00207 163 3PY 0.00040 -0.00090 0.00862 -0.00043 -0.00298 164 3PZ 0.00371 -0.00772 0.01916 -0.00509 0.01084 165 4XX 0.00087 -0.00119 0.00295 -0.00053 0.00102 166 4YY 0.00021 -0.00020 -0.00034 -0.00010 0.00020 167 4ZZ -0.00078 0.00120 -0.00238 0.00083 -0.00084 168 4XY -0.00055 0.00099 -0.00276 0.00080 -0.00067 169 4XZ 0.00010 -0.00016 -0.00020 0.00036 0.00016 170 4YZ -0.00077 0.00127 -0.00266 0.00039 -0.00099 171 21 H 1S 0.00301 -0.00494 0.01087 -0.00194 0.00420 172 2S 0.00588 -0.01060 0.02541 -0.00557 0.00895 173 22 H 1S -0.00242 0.00326 -0.00661 0.00214 -0.00345 174 2S -0.00601 0.00839 -0.01779 0.00511 -0.01294 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 -0.01091 0.00779 -0.00294 178 2PY 0.00139 -0.00684 0.00748 -0.00978 0.00561 179 2PZ 0.00299 -0.00378 0.00709 -0.00828 0.00391 180 3S 0.00528 -0.00196 0.00322 0.00248 0.02706 181 3PX 0.00000 0.00778 -0.00992 0.00792 0.00440 182 3PY 0.00031 -0.00504 0.00229 -0.00986 0.00099 183 3PZ 0.00214 -0.00158 0.00403 -0.00682 0.00237 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 0.00006 -0.00015 0.00019 -0.00024 0.00022 189 4YZ 0.00009 -0.00036 0.00079 -0.00052 0.00054 6 7 8 9 10 6 3S 0.38034 7 3PX -0.00714 0.07246 8 3PY 0.03852 -0.00743 0.08356 9 3PZ -0.03927 0.00558 -0.01548 0.08282 10 4XX -0.00692 0.00065 0.00303 -0.00370 0.00138 11 4YY 0.00384 0.00048 -0.00795 0.00012 -0.00063 12 4ZZ -0.00737 -0.00111 0.00290 0.00401 -0.00002 13 4XY -0.00099 0.00415 0.00026 0.00015 0.00013 14 4XZ 0.00076 -0.00482 0.00024 -0.00124 0.00006 15 4YZ -0.00122 -0.00004 -0.00135 0.00402 -0.00028 16 2 C 1S 0.00157 -0.00324 0.00159 -0.00336 -0.00018 17 2S -0.01553 0.01141 -0.00910 0.00916 0.00003 18 2PX 0.00695 0.01131 0.01390 0.00840 -0.00013 19 2PY 0.04300 -0.02471 0.01160 -0.03324 0.00314 20 2PZ -0.02021 0.02578 0.00769 0.00084 0.00002 21 3S -0.01416 0.00657 -0.02118 -0.00771 0.00119 22 3PX -0.00738 0.00067 -0.00162 0.00835 -0.00051 23 3PY 0.02620 -0.00869 0.01488 -0.01285 0.00254 24 3PZ -0.00779 0.01143 0.00275 -0.01076 0.00141 25 4XX -0.00084 -0.00057 0.00030 -0.00071 -0.00011 26 4YY 0.00025 0.00079 0.00025 0.00068 0.00014 27 4ZZ 0.00101 -0.00106 -0.00037 -0.00089 0.00007 28 4XY -0.00218 0.00239 -0.00197 0.00148 0.00003 29 4XZ 0.00211 0.00066 0.00207 -0.00016 0.00003 30 4YZ -0.00387 0.00286 -0.00156 0.00176 -0.00019 31 3 H 1S 0.02247 -0.02124 -0.00155 -0.01135 0.00121 32 2S 0.02262 -0.02208 0.00263 -0.01682 0.00121 33 4 C 1S 0.00722 0.00469 -0.00297 0.00876 -0.00297 34 2S 0.01254 -0.02503 0.01593 -0.02332 0.00542 35 2PX 0.09678 -0.08194 0.04199 -0.05930 -0.00138 36 2PY -0.03820 0.04942 -0.00824 0.04467 -0.00432 37 2PZ 0.11404 -0.06405 0.03974 -0.04215 0.00509 38 3S -0.02760 -0.01944 0.00906 -0.00242 0.00559 39 3PX -0.01186 -0.02289 0.00438 -0.01929 0.00123 40 3PY -0.00958 0.02539 -0.00187 0.02492 -0.00184 41 3PZ 0.02456 -0.02546 0.00839 -0.00774 0.00219 42 4XX 0.01594 0.00143 0.00588 -0.00591 0.00026 43 4YY -0.00403 0.00106 -0.00391 0.00220 -0.00041 44 4ZZ -0.00942 0.00013 -0.00361 0.00524 -0.00006 45 4XY -0.00505 0.00188 0.00281 0.00308 0.00026 46 4XZ 0.01268 -0.00490 0.00428 -0.00160 -0.00049 47 4YZ -0.00409 0.00269 0.00117 0.00002 0.00001 48 5 H 1S -0.07206 0.01924 -0.02003 0.01881 0.00016 49 2S -0.08268 0.02339 -0.02524 0.03651 -0.00123 50 6 H 1S 0.10882 0.00620 -0.10078 -0.00388 -0.00872 51 2S 0.03525 0.00484 -0.08475 -0.00386 -0.00704 52 7 C 1S -0.00168 0.00127 -0.01017 -0.01118 0.00221 53 2S 0.00889 -0.00247 0.01752 0.03189 -0.00526 54 2PX -0.00779 0.01484 -0.00291 0.01502 -0.00174 55 2PY -0.02687 0.00496 -0.01329 -0.05650 0.00089 56 2PZ -0.10015 0.00771 -0.02383 -0.12095 0.00810 57 3S -0.02364 -0.00447 0.01866 0.03911 -0.00485 58 3PX -0.00615 0.00749 -0.00139 0.00818 -0.00082 59 3PY -0.01490 0.00521 -0.00707 -0.02429 0.00155 60 3PZ 0.00192 0.00005 0.00313 -0.06862 0.00305 61 4XX -0.00480 0.00068 0.00004 -0.00293 0.00043 62 4YY -0.00164 0.00011 -0.00376 -0.00171 -0.00021 63 4ZZ 0.00951 -0.00059 0.00274 0.00251 -0.00010 64 4XY 0.00016 -0.00154 0.00035 -0.00071 0.00008 65 4XZ -0.00148 -0.00383 -0.00032 -0.00054 -0.00010 66 4YZ 0.00500 -0.00015 -0.00346 0.00427 -0.00035 67 8 H 1S -0.01622 0.00018 0.00807 -0.01933 0.00183 68 2S -0.03634 0.01453 -0.00059 -0.01942 0.00381 69 9 H 1S -0.02842 0.00082 0.00471 -0.01447 0.00026 70 2S -0.02870 -0.00678 0.00297 -0.02282 0.00218 71 10 C 1S 0.00511 -0.00038 0.00534 0.00370 0.00060 72 2S -0.00565 -0.00035 -0.00841 -0.00953 -0.00136 73 2PX 0.00479 -0.01629 0.00119 -0.00442 -0.00077 74 2PY 0.02480 -0.00428 0.01377 0.03364 0.00206 75 2PZ -0.01265 0.00099 -0.02868 0.02367 0.00274 76 3S -0.00806 0.00183 -0.02924 -0.01116 -0.00284 77 3PX 0.00402 -0.01125 0.00109 -0.00298 -0.00019 78 3PY 0.01271 -0.00212 0.01683 0.02060 0.00089 79 3PZ -0.00750 0.00058 -0.01116 0.01646 0.00094 80 4XX 0.00006 0.00000 -0.00103 0.00144 0.00022 81 4YY 0.00020 0.00006 0.00027 -0.00026 -0.00021 82 4ZZ 0.00029 0.00000 0.00108 -0.00058 0.00004 83 4XY 0.00049 -0.00090 0.00005 -0.00053 -0.00001 84 4XZ 0.00060 0.00011 0.00012 0.00006 -0.00010 85 4YZ 0.00186 -0.00023 0.00077 0.00414 -0.00014 86 11 H 1S -0.00122 0.00608 -0.00730 0.01689 0.00113 87 2S 0.00440 -0.00033 -0.00216 0.01793 0.00152 88 12 H 1S 0.00493 -0.00754 -0.00676 0.01387 0.00034 89 2S 0.00981 -0.00411 0.00032 0.01465 0.00088 90 13 C 1S -0.00548 -0.01240 -0.01089 0.00566 -0.00373 91 2S 0.01790 0.03107 0.02313 -0.01565 0.00682 92 2PX -0.11596 -0.07993 -0.04495 0.04484 0.00322 93 2PY -0.03047 -0.06395 -0.00698 0.03056 -0.00628 94 2PZ 0.05833 0.05455 0.02279 -0.00939 0.00705 95 3S -0.05403 0.02513 0.01688 0.00860 0.00766 96 3PX -0.00884 -0.02846 -0.00933 0.00533 0.00208 97 3PY 0.00537 -0.03445 0.00416 0.01768 -0.00282 98 3PZ 0.00599 0.01990 0.00575 -0.00286 0.00569 99 4XX 0.00643 -0.00057 0.00276 -0.00314 0.00025 100 4YY -0.00273 -0.00161 -0.00412 0.00095 -0.00026 101 4ZZ -0.00103 0.00077 -0.00084 0.00308 -0.00029 102 4XY 0.00955 0.00381 -0.00054 -0.00332 -0.00011 103 4XZ -0.00354 -0.00217 -0.00143 -0.00194 -0.00012 104 4YZ -0.00349 -0.00296 0.00097 -0.00135 0.00054 105 14 H 1S -0.05031 -0.02204 -0.00712 0.00981 0.00480 106 2S -0.04494 -0.03579 -0.00489 0.01818 0.00239 107 15 C 1S 0.03071 0.00001 0.01199 0.00156 -0.00028 108 2S -0.01850 -0.00031 -0.00155 -0.00506 -0.00054 109 2PX -0.02211 -0.03154 -0.01687 0.00707 -0.00016 110 2PY 0.01231 0.00053 -0.02237 0.00297 0.00157 111 2PZ 0.02390 -0.00493 0.01952 -0.02865 -0.00022 112 3S -0.01651 -0.00851 0.00982 0.00493 -0.00133 113 3PX -0.00850 -0.01925 -0.00666 -0.00120 0.00046 114 3PY -0.00982 0.00666 -0.02588 -0.00683 0.00111 115 3PZ 0.00495 -0.00120 0.00683 -0.01154 -0.00039 116 4XX -0.00133 0.00046 -0.00111 -0.00039 0.00029 117 4YY 0.00004 -0.00018 -0.00046 0.00016 -0.00003 118 4ZZ -0.00027 -0.00008 -0.00050 0.00026 -0.00017 119 4XY 0.00058 0.00195 0.00033 -0.00002 -0.00005 120 4XZ 0.00122 -0.00001 0.00064 -0.00094 0.00021 121 4YZ -0.00102 -0.00010 -0.00028 0.00195 -0.00006 122 16 H 1S -0.00043 -0.00123 -0.01350 0.00173 0.00032 123 2S 0.00969 -0.00244 -0.00507 0.00617 -0.00038 124 17 C 1S 0.00314 0.00763 0.00225 -0.00435 0.00051 125 2S -0.01258 -0.01726 -0.00833 0.00988 -0.00114 126 2PX 0.04360 0.01549 0.00744 -0.02580 0.00462 127 2PY 0.02194 0.03570 -0.00189 -0.01587 0.00155 128 2PZ -0.00297 -0.01534 0.00704 -0.01921 0.00778 129 3S -0.02020 0.00345 -0.03604 -0.00080 -0.00170 130 3PX 0.01798 -0.00547 0.00729 -0.00960 0.00262 131 3PY 0.00351 0.00390 0.00644 0.00593 0.00073 132 3PZ 0.00660 -0.00450 0.00477 -0.02331 0.00607 133 4XX 0.00010 0.00125 0.00021 -0.00033 0.00001 134 4YY 0.00087 0.00062 0.00066 -0.00031 0.00021 135 4ZZ 0.00005 -0.00008 -0.00002 -0.00046 -0.00002 136 4XY 0.00552 0.00399 0.00269 -0.00235 -0.00010 137 4XZ -0.00036 -0.00040 -0.00042 0.00067 0.00001 138 4YZ -0.00276 -0.00264 -0.00127 0.00072 -0.00033 139 18 H 1S 0.03327 0.02686 0.00603 -0.01479 0.00071 140 2S 0.04003 0.03863 0.01545 -0.02356 0.00140 141 19 O 1S -0.00385 0.00320 -0.00824 -0.00363 -0.00106 142 2S 0.01447 -0.00537 0.01958 0.00659 0.00235 143 2PX -0.13034 0.04348 -0.04718 0.02832 0.01107 144 2PY 0.05013 0.03128 -0.00719 -0.03215 0.00130 145 2PZ -0.21075 0.01234 -0.09266 0.05395 0.00210 146 3S 0.00137 -0.00047 0.02531 0.00960 0.00144 147 3PX -0.10166 0.03363 -0.03672 0.01916 0.00676 148 3PY 0.03474 0.02103 -0.00415 -0.02408 0.00130 149 3PZ -0.15859 0.01450 -0.06880 0.04385 0.00207 150 4XX -0.00101 -0.00232 -0.00019 -0.00030 0.00044 151 4YY 0.00426 0.00179 -0.00069 -0.00207 -0.00004 152 4ZZ -0.00051 0.00068 -0.00017 0.00103 -0.00017 153 4XY -0.00473 0.00301 -0.00179 0.00101 0.00042 154 4XZ -0.00125 -0.00076 -0.00105 0.00030 -0.00004 155 4YZ -0.00672 -0.00009 -0.00278 0.00128 0.00013 156 20 C 1S -0.00494 0.00080 -0.00010 0.00134 0.00012 157 2S 0.00612 -0.00110 -0.00297 -0.00718 -0.00001 158 2PX 0.01995 0.00082 0.00019 -0.01761 -0.00108 159 2PY 0.00009 -0.00377 0.01075 0.00207 0.00139 160 2PZ 0.00880 0.00730 0.01124 0.00739 -0.00034 161 3S 0.00485 -0.00570 -0.00256 -0.00562 -0.00033 162 3PX -0.00283 0.00060 -0.00499 -0.00529 -0.00028 163 3PY 0.01330 0.00313 0.00641 -0.00193 0.00079 164 3PZ -0.02537 0.00833 -0.00871 0.01261 0.00027 165 4XX -0.00738 0.00153 -0.00335 0.00162 0.00041 166 4YY -0.00194 -0.00101 -0.00069 0.00108 -0.00024 167 4ZZ 0.00961 -0.00041 0.00453 -0.00254 -0.00013 168 4XY 0.00311 -0.00200 0.00163 -0.00092 -0.00020 169 4XZ -0.00168 -0.00046 -0.00014 0.00118 0.00002 170 4YZ 0.00730 -0.00042 0.00189 -0.00177 -0.00020 171 21 H 1S -0.03075 0.00274 -0.01238 0.01075 0.00146 172 2S -0.05232 0.00821 -0.02149 0.01680 0.00180 173 22 H 1S 0.03377 0.00166 0.01711 -0.00737 -0.00055 174 2S 0.06901 -0.00355 0.03404 -0.01822 -0.00108 175 23 O 1S 0.00858 -0.00087 0.00295 -0.00219 0.00046 176 2S -0.01771 0.00019 -0.00556 0.00098 -0.00085 177 2PX -0.01720 -0.00542 -0.01871 -0.00811 0.00008 178 2PY 0.01285 0.01872 0.00296 0.01409 -0.00024 179 2PZ -0.01721 0.00322 -0.01737 0.01238 -0.00063 180 3S -0.04119 0.00369 -0.01217 0.02490 -0.00307 181 3PX -0.00893 -0.00587 -0.01176 -0.00183 -0.00054 182 3PY 0.01279 0.01279 0.00266 0.00706 -0.00022 183 3PZ -0.01263 0.00067 -0.01446 0.00822 -0.00037 184 4XX -0.00089 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 0.00142 -0.00132 0.00009 187 4XY 0.00167 -0.00041 0.00111 -0.00032 0.00007 188 4XZ -0.00026 0.00049 -0.00010 0.00018 -0.00002 189 4YZ 0.00024 0.00036 0.00032 0.00009 -0.00002 11 12 13 14 15 11 4YY 0.00181 12 4ZZ -0.00071 0.00141 13 4XY -0.00004 -0.00006 0.00070 14 4XZ -0.00003 -0.00003 -0.00036 0.00115 15 4YZ 0.00008 0.00020 -0.00004 0.00003 0.00070 16 2 C 1S -0.00118 0.00094 0.00085 -0.00014 0.00060 17 2S 0.00275 -0.00184 -0.00135 0.00016 -0.00092 18 2PX 0.00091 -0.00171 -0.00099 0.00108 -0.00068 19 2PY -0.00704 0.00199 0.00584 0.00100 0.00371 20 2PZ 0.00071 -0.00136 -0.00017 0.00024 -0.00023 21 3S 0.00569 -0.00500 -0.00164 0.00000 -0.00204 22 3PX 0.00011 0.00038 -0.00035 -0.00036 -0.00037 23 3PY -0.00447 0.00088 0.00205 0.00100 0.00149 24 3PZ 0.00005 -0.00129 -0.00039 0.00021 -0.00053 25 4XX -0.00019 0.00017 0.00021 -0.00005 0.00011 26 4YY 0.00013 -0.00012 -0.00033 0.00021 -0.00022 27 4ZZ -0.00019 0.00012 0.00022 -0.00007 0.00018 28 4XY 0.00019 -0.00005 0.00014 -0.00016 0.00013 29 4XZ 0.00009 -0.00021 -0.00007 0.00006 -0.00004 30 4YZ 0.00009 0.00020 0.00016 -0.00010 0.00005 31 3 H 1S -0.00140 0.00027 0.00077 0.00032 0.00055 32 2S -0.00219 0.00082 0.00045 0.00011 0.00043 33 4 C 1S 0.00105 -0.00087 0.00267 -0.00469 0.00185 34 2S -0.00305 0.00020 -0.00576 0.00945 -0.00376 35 2PX -0.00428 -0.00048 -0.00565 0.00817 -0.00472 36 2PY 0.00786 -0.00258 -0.00375 -0.00610 -0.00261 37 2PZ -0.00102 -0.00813 -0.00631 0.00200 -0.00271 38 3S -0.00513 0.00138 -0.00600 0.01049 -0.00242 39 3PX -0.00247 0.00061 -0.00179 0.00324 -0.00248 40 3PY 0.00209 -0.00003 -0.00144 -0.00348 -0.00072 41 3PZ -0.00109 -0.00278 -0.00282 0.00132 -0.00018 42 4XX -0.00022 -0.00035 0.00027 -0.00043 -0.00019 43 4YY 0.00084 -0.00033 -0.00014 -0.00015 -0.00006 44 4ZZ -0.00037 0.00061 0.00026 0.00011 0.00050 45 4XY -0.00029 0.00015 0.00019 -0.00024 0.00009 46 4XZ -0.00019 0.00011 -0.00037 0.00050 -0.00005 47 4YZ -0.00027 0.00038 0.00016 0.00010 0.00005 48 5 H 1S -0.00308 0.00604 0.00269 0.00340 0.00180 49 2S -0.00280 0.00621 0.00329 0.00031 0.00326 50 6 H 1S 0.01678 -0.00920 -0.00081 -0.00007 0.00073 51 2S 0.01591 -0.00789 -0.00069 -0.00028 0.00040 52 7 C 1S 0.00155 -0.00579 0.00026 0.00068 -0.00337 53 2S -0.00323 0.01026 -0.00066 -0.00127 0.00651 54 2PX -0.00029 0.00173 0.00130 0.01111 0.00080 55 2PY 0.00812 -0.00805 -0.00035 0.00060 0.00501 56 2PZ 0.00249 -0.00347 0.00102 0.00134 -0.00966 57 3S -0.00611 0.01298 -0.00073 -0.00196 0.00723 58 3PX -0.00001 0.00072 0.00095 0.00538 0.00039 59 3PY 0.00299 -0.00422 0.00016 0.00032 0.00218 60 3PZ 0.00182 -0.00263 0.00008 0.00070 -0.00530 61 4XX -0.00026 0.00014 0.00010 -0.00008 -0.00048 62 4YY 0.00082 -0.00049 -0.00006 -0.00001 0.00016 63 4ZZ -0.00043 0.00007 -0.00004 0.00013 -0.00003 64 4XY -0.00004 -0.00003 -0.00005 -0.00038 -0.00003 65 4XZ -0.00002 0.00020 -0.00035 0.00084 -0.00003 66 4YZ 0.00039 -0.00021 -0.00005 0.00002 0.00025 67 8 H 1S -0.00265 0.00325 0.00027 -0.00695 -0.00212 68 2S -0.00182 -0.00017 0.00189 -0.00644 -0.00321 69 9 H 1S -0.00289 0.00521 0.00021 0.00622 -0.00201 70 2S -0.00239 0.00199 -0.00047 0.00682 -0.00313 71 10 C 1S -0.00138 0.00010 0.00012 0.00030 -0.00115 72 2S 0.00291 -0.00059 -0.00036 -0.00068 0.00203 73 2PX 0.00006 0.00064 0.00006 -0.00105 -0.00002 74 2PY -0.00722 0.00345 0.00065 -0.00032 -0.00751 75 2PZ -0.00094 -0.00022 0.00029 0.00131 -0.00130 76 3S 0.00533 -0.00091 -0.00020 -0.00151 0.00241 77 3PX 0.00018 0.00007 -0.00005 -0.00021 -0.00003 78 3PY -0.00515 0.00314 0.00035 -0.00069 -0.00312 79 3PZ -0.00014 -0.00057 0.00014 0.00072 -0.00064 80 4XX -0.00017 -0.00003 0.00002 0.00009 -0.00027 81 4YY 0.00005 0.00026 -0.00004 -0.00006 0.00033 82 4ZZ -0.00009 -0.00004 0.00000 -0.00001 -0.00020 83 4XY 0.00002 -0.00002 -0.00006 -0.00038 -0.00002 84 4XZ -0.00001 0.00010 -0.00001 -0.00012 -0.00002 85 4YZ -0.00015 0.00012 -0.00002 0.00000 0.00024 86 11 H 1S -0.00109 0.00021 0.00004 0.00148 -0.00101 87 2S -0.00166 0.00016 -0.00019 0.00285 -0.00099 88 12 H 1S -0.00108 0.00095 0.00014 -0.00106 -0.00117 89 2S -0.00199 0.00089 0.00015 -0.00116 -0.00114 90 13 C 1S 0.00121 0.00084 -0.00386 0.00407 0.00205 91 2S -0.00246 -0.00238 0.00746 -0.00783 -0.00403 92 2PX 0.00161 0.00129 -0.00772 0.00830 0.00653 93 2PY 0.00912 -0.00014 0.00293 0.00580 -0.00129 94 2PZ -0.00077 -0.00931 0.00630 0.00294 0.00095 95 3S -0.00636 0.00107 0.00672 -0.00795 -0.00278 96 3PX 0.00145 -0.00163 -0.00274 0.00496 0.00233 97 3PY 0.00153 0.00121 -0.00053 0.00382 0.00059 98 3PZ -0.00078 -0.00575 0.00272 0.00318 0.00110 99 4XX -0.00056 -0.00001 -0.00032 0.00009 -0.00012 100 4YY 0.00072 -0.00022 0.00000 0.00008 0.00002 101 4ZZ -0.00006 0.00027 -0.00018 0.00018 0.00038 102 4XY 0.00036 -0.00056 0.00028 0.00005 -0.00015 103 4XZ 0.00035 -0.00007 -0.00015 0.00033 -0.00016 104 4YZ -0.00019 -0.00020 -0.00013 0.00039 0.00008 105 14 H 1S -0.00425 0.00246 -0.00348 -0.00145 0.00185 106 2S -0.00401 0.00328 -0.00502 0.00127 0.00277 107 15 C 1S -0.00115 -0.00047 0.00018 -0.00008 -0.00015 108 2S 0.00091 -0.00059 -0.00033 0.00008 0.00010 109 2PX 0.00009 0.00059 -0.00207 0.00056 0.00031 110 2PY -0.00167 0.00151 0.00016 -0.00010 -0.00002 111 2PZ -0.00022 0.00012 0.00006 -0.00097 -0.00185 112 3S 0.00004 -0.00027 -0.00059 0.00122 0.00102 113 3PX -0.00018 -0.00008 -0.00195 -0.00001 0.00010 114 3PY 0.00046 0.00050 0.00033 -0.00064 -0.00028 115 3PZ 0.00016 0.00025 0.00002 -0.00094 -0.00195 116 4XX -0.00003 -0.00017 0.00005 0.00021 0.00006 117 4YY 0.00021 -0.00005 0.00002 -0.00001 0.00000 118 4ZZ -0.00005 0.00030 -0.00001 -0.00020 -0.00009 119 4XY -0.00002 0.00001 -0.00023 -0.00007 -0.00001 120 4XZ -0.00001 -0.00020 0.00007 0.00012 0.00002 121 4YZ 0.00000 0.00009 -0.00001 -0.00002 -0.00028 122 16 H 1S 0.00028 0.00029 -0.00008 0.00000 0.00015 123 2S 0.00101 -0.00027 -0.00025 0.00002 0.00019 124 17 C 1S -0.00150 0.00046 -0.00120 -0.00020 0.00062 125 2S 0.00353 -0.00087 0.00225 0.00064 -0.00106 126 2PX -0.00149 -0.00316 -0.00071 0.00325 0.00114 127 2PY -0.00691 0.00175 -0.00607 -0.00013 0.00300 128 2PZ 0.00065 -0.00844 0.00142 0.00652 0.00095 129 3S 0.00639 -0.00204 0.00230 -0.00021 -0.00166 130 3PX -0.00054 -0.00253 -0.00051 0.00281 0.00098 131 3PY -0.00400 0.00189 -0.00189 0.00041 0.00121 132 3PZ 0.00017 -0.00604 0.00088 0.00456 0.00017 133 4XX -0.00019 0.00004 -0.00026 0.00006 0.00009 134 4YY -0.00008 -0.00003 0.00026 -0.00019 -0.00014 135 4ZZ -0.00013 0.00009 -0.00018 0.00003 0.00014 136 4XY -0.00018 0.00003 0.00023 -0.00033 -0.00025 137 4XZ 0.00005 0.00001 0.00004 0.00002 -0.00004 138 4YZ 0.00009 0.00036 -0.00023 -0.00015 -0.00009 139 18 H 1S -0.00235 0.00033 -0.00103 -0.00050 0.00041 140 2S -0.00308 -0.00013 -0.00026 -0.00158 -0.00020 141 19 O 1S -0.00005 0.00025 -0.00012 0.00038 0.00031 142 2S 0.00016 -0.00054 0.00052 -0.00080 -0.00038 143 2PX -0.00230 -0.00319 0.00321 -0.00281 0.00130 144 2PY 0.00022 0.00006 -0.00024 -0.00017 0.00060 145 2PZ -0.00030 0.00021 0.00164 -0.00109 0.00046 146 3S 0.00114 -0.00068 0.00118 -0.00336 -0.00227 147 3PX -0.00148 -0.00150 0.00280 -0.00271 0.00057 148 3PY 0.00003 -0.00017 0.00004 -0.00008 0.00024 149 3PZ -0.00007 0.00002 0.00155 -0.00097 0.00074 150 4XX -0.00023 -0.00014 -0.00016 0.00037 0.00001 151 4YY 0.00011 -0.00005 -0.00001 0.00003 0.00010 152 4ZZ -0.00006 0.00016 0.00011 0.00004 0.00016 153 4XY 0.00006 -0.00019 0.00000 -0.00017 -0.00004 154 4XZ 0.00002 -0.00010 -0.00003 -0.00012 0.00001 155 4YZ -0.00012 0.00003 0.00010 0.00003 0.00005 156 20 C 1S 0.00025 -0.00017 -0.00012 -0.00021 -0.00023 157 2S -0.00063 0.00056 0.00044 0.00084 0.00048 158 2PX 0.00000 0.00129 0.00034 0.00089 0.00016 159 2PY -0.00054 -0.00099 0.00067 -0.00055 -0.00002 160 2PZ 0.00084 -0.00052 -0.00030 -0.00013 -0.00026 161 3S -0.00104 0.00104 0.00063 0.00139 0.00066 162 3PX -0.00016 0.00075 0.00057 0.00001 0.00031 163 3PY 0.00018 -0.00091 0.00014 -0.00045 -0.00010 164 3PZ 0.00049 -0.00003 0.00028 -0.00053 0.00012 165 4XX -0.00009 -0.00009 0.00010 -0.00020 0.00009 166 4YY 0.00010 0.00008 -0.00009 0.00005 -0.00007 167 4ZZ 0.00002 -0.00005 -0.00008 0.00012 -0.00002 168 4XY -0.00003 0.00009 -0.00003 0.00011 -0.00001 169 4XZ -0.00005 -0.00002 -0.00002 0.00002 0.00000 170 4YZ 0.00009 0.00008 -0.00013 0.00004 -0.00003 171 21 H 1S -0.00050 -0.00046 0.00041 -0.00077 0.00032 172 2S -0.00024 -0.00039 0.00076 -0.00166 0.00039 173 22 H 1S 0.00025 -0.00018 -0.00026 0.00048 -0.00018 174 2S 0.00051 -0.00072 -0.00098 0.00055 -0.00064 175 23 O 1S 0.00003 -0.00029 -0.00006 0.00007 0.00002 176 2S -0.00032 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 -0.00036 -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 -0.00124 -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 16 17 18 19 20 16 2 C 1S 2.05255 17 2S -0.05935 0.32979 18 2PX -0.01306 0.02723 0.33605 19 2PY 0.00260 -0.00485 0.02934 0.40750 20 2PZ 0.00972 -0.01328 0.04425 -0.02421 0.40476 21 3S -0.19674 0.29132 0.05525 -0.03038 -0.02444 22 3PX -0.01694 0.03376 0.10607 0.01668 0.01216 23 3PY 0.01307 -0.01227 0.02785 0.16299 -0.00662 24 3PZ -0.00429 -0.01073 0.02423 -0.00894 0.15407 25 4XX -0.01343 -0.00789 -0.00962 0.00837 0.01722 26 4YY -0.01480 -0.00550 0.00243 -0.01809 -0.00257 27 4ZZ -0.01638 -0.00135 0.00075 0.01263 -0.01593 28 4XY -0.00040 0.00076 0.00916 -0.00065 0.00005 29 4XZ -0.00063 0.00118 0.01876 0.00034 -0.00209 30 4YZ 0.00220 -0.00452 -0.00012 -0.00244 0.01424 31 3 H 1S -0.05820 0.11490 -0.01267 0.11345 -0.24798 32 2S -0.01372 0.03011 -0.02269 0.09728 -0.21335 33 4 C 1S 0.01057 -0.02265 -0.00096 0.06299 -0.00311 34 2S -0.02265 0.03497 -0.00046 -0.13067 0.00281 35 2PX -0.00095 -0.00047 0.02871 0.00003 -0.00775 36 2PY -0.06299 0.13066 0.00002 -0.33494 -0.01103 37 2PZ -0.00313 0.00287 -0.00774 0.01088 0.01124 38 3S 0.01566 0.01329 0.00536 -0.13585 0.02690 39 3PX 0.00418 -0.01099 0.01489 -0.00530 -0.00569 40 3PY -0.00405 0.02662 -0.00174 -0.13336 -0.01279 41 3PZ -0.00066 0.01230 -0.00474 0.00860 0.01956 42 4XX 0.00283 -0.00674 -0.00032 0.01261 -0.00126 43 4YY -0.00747 0.01362 -0.00020 -0.01261 0.00005 44 4ZZ 0.00231 -0.00575 0.00011 0.00903 -0.00114 45 4XY -0.00035 0.00109 0.00750 0.00098 0.00200 46 4XZ -0.00025 0.00061 0.00010 -0.00098 0.00043 47 4YZ 0.00066 -0.00079 0.00227 -0.00033 0.01080 48 5 H 1S 0.01011 -0.02180 0.00913 0.03374 0.01845 49 2S 0.01198 -0.02113 0.00933 0.05583 0.03234 50 6 H 1S -0.00687 0.01357 0.00347 -0.03404 0.00193 51 2S -0.00988 0.01940 0.01089 -0.06423 0.01083 52 7 C 1S -0.00251 0.00505 0.00523 -0.00272 0.00470 53 2S 0.00507 -0.00778 -0.00863 0.00282 -0.00831 54 2PX 0.00075 -0.00097 -0.00353 -0.00419 -0.00126 55 2PY 0.00219 -0.00494 -0.01193 -0.00717 -0.00944 56 2PZ -0.00810 0.01198 0.01177 -0.01268 0.01092 57 3S 0.01234 -0.02549 -0.03539 0.02378 -0.02124 58 3PX 0.00058 0.00238 -0.00074 -0.00033 0.00406 59 3PY -0.00018 -0.00160 -0.00773 -0.00420 -0.00865 60 3PZ -0.00429 0.00652 0.01052 -0.01185 0.00323 61 4XX -0.00041 0.00088 0.00104 -0.00031 0.00079 62 4YY -0.00006 0.00014 -0.00016 -0.00201 -0.00052 63 4ZZ 0.00033 -0.00028 0.00013 0.00156 0.00032 64 4XY -0.00004 0.00029 0.00068 0.00134 0.00051 65 4XZ 0.00012 -0.00052 -0.00031 -0.00018 -0.00004 66 4YZ 0.00001 0.00061 0.00055 -0.00020 0.00068 67 8 H 1S -0.00184 0.00364 0.00625 0.00377 0.00451 68 2S -0.00618 0.01293 0.01329 -0.00021 0.01229 69 9 H 1S -0.00001 -0.00141 -0.00125 -0.00206 -0.00073 70 2S -0.00134 -0.00066 0.00164 -0.00097 -0.00186 71 10 C 1S -0.00254 0.00456 0.00663 0.00037 0.00899 72 2S 0.00415 -0.01312 -0.01372 -0.00412 -0.02224 73 2PX -0.00564 0.01355 0.01322 0.00825 0.01275 74 2PY 0.00059 -0.00309 -0.00086 0.00496 -0.00663 75 2PZ -0.00721 0.02503 0.03325 0.00081 0.03196 76 3S 0.00435 -0.01048 -0.02644 0.01532 -0.04190 77 3PX -0.00595 0.00662 0.00754 0.00749 -0.00425 78 3PY 0.00027 -0.00468 -0.00437 0.00600 -0.01151 79 3PZ -0.00566 0.01486 0.02653 -0.01006 0.04059 80 4XX -0.00054 0.00087 0.00025 -0.00026 0.00047 81 4YY 0.00022 -0.00099 -0.00188 -0.00151 -0.00192 82 4ZZ -0.00116 0.00137 0.00399 0.00168 0.00339 83 4XY -0.00001 0.00033 -0.00015 -0.00069 0.00006 84 4XZ -0.00155 0.00371 0.00560 0.00224 0.00687 85 4YZ -0.00003 0.00067 0.00161 0.00057 0.00108 86 11 H 1S 0.00431 -0.00891 -0.00990 -0.00529 -0.01570 87 2S 0.00449 -0.01101 -0.01096 -0.00700 -0.03081 88 12 H 1S -0.00685 0.01715 0.02629 0.01051 0.02304 89 2S -0.00839 0.02496 0.04278 0.01621 0.04477 90 13 C 1S -0.00171 0.00267 0.00573 -0.00364 0.00121 91 2S 0.00303 -0.00471 -0.01046 0.00880 0.00000 92 2PX -0.01050 0.02354 0.03002 -0.00946 0.01248 93 2PY 0.00238 -0.00466 -0.01226 -0.00626 -0.00465 94 2PZ -0.01215 0.03158 0.03351 0.01929 0.02166 95 3S 0.00573 -0.00585 -0.04518 0.00647 -0.01891 96 3PX -0.00564 0.01191 0.03168 0.00033 0.01421 97 3PY 0.00405 -0.00576 -0.01737 -0.00123 -0.00384 98 3PZ -0.01050 0.02606 0.02777 0.01479 0.01650 99 4XX -0.00012 0.00006 0.00108 0.00109 -0.00016 100 4YY -0.00004 0.00027 -0.00029 -0.00139 0.00026 101 4ZZ -0.00010 0.00030 -0.00006 0.00028 0.00000 102 4XY -0.00033 0.00100 0.00053 0.00116 0.00060 103 4XZ -0.00031 0.00039 0.00069 -0.00102 -0.00006 104 4YZ -0.00004 -0.00001 -0.00017 0.00093 -0.00061 105 14 H 1S 0.00002 -0.00029 0.00337 -0.00212 -0.00062 106 2S 0.00163 -0.00365 -0.00172 -0.00277 -0.00380 107 15 C 1S 0.01022 -0.02120 -0.04511 -0.02036 -0.03676 108 2S -0.02036 0.03117 0.08967 0.04390 0.07260 109 2PX 0.05329 -0.11365 -0.18161 -0.10202 -0.15586 110 2PY 0.02225 -0.04270 -0.08725 -0.02725 -0.05563 111 2PZ 0.03008 -0.06899 -0.13211 -0.05914 -0.08304 112 3S 0.00722 0.01254 0.09677 0.03813 0.11411 113 3PX 0.00469 -0.02503 -0.08191 -0.04940 -0.06409 114 3PY 0.00297 -0.01592 -0.04198 -0.00821 -0.03977 115 3PZ 0.00876 -0.02333 -0.05931 -0.04467 -0.04220 116 4XX -0.00297 0.00541 -0.00138 0.00432 0.00509 117 4YY 0.00105 -0.00305 -0.00428 -0.00786 -0.00102 118 4ZZ -0.00087 0.00020 -0.00048 0.00258 -0.00813 119 4XY -0.00266 0.00576 0.00565 -0.00375 0.00630 120 4XZ -0.00469 0.00946 0.00817 0.00610 0.00201 121 4YZ -0.00185 0.00376 0.00472 -0.00262 0.00272 122 16 H 1S 0.00808 -0.01807 -0.02704 -0.02581 -0.00775 123 2S 0.01087 -0.01992 -0.04016 -0.05821 -0.01745 124 17 C 1S -0.00387 0.00748 0.00791 0.00302 0.00383 125 2S 0.00646 -0.01574 -0.02330 -0.00674 -0.00613 126 2PX -0.01410 0.03432 0.02224 0.01232 0.01802 127 2PY 0.00315 -0.00843 -0.00390 -0.00286 -0.00389 128 2PZ -0.00120 0.00311 -0.01247 -0.00167 -0.01683 129 3S 0.01378 -0.02980 -0.01796 -0.01089 -0.02378 130 3PX -0.01495 0.03249 0.01713 0.00933 0.01823 131 3PY 0.00667 -0.01121 -0.02743 -0.00536 -0.01023 132 3PZ -0.00344 0.00858 0.00376 0.00722 -0.00603 133 4XX -0.00164 0.00333 0.00827 0.00204 0.00467 134 4YY 0.00020 -0.00083 -0.00309 -0.00061 -0.00059 135 4ZZ -0.00024 -0.00029 -0.00309 -0.00006 -0.00230 136 4XY -0.00003 0.00019 -0.00045 0.00015 0.00041 137 4XZ -0.00053 0.00170 0.00193 0.00004 0.00018 138 4YZ 0.00118 -0.00256 -0.00367 -0.00244 -0.00263 139 18 H 1S -0.00388 0.00880 0.01215 0.00738 0.01439 140 2S -0.00601 0.01280 0.02985 0.01416 0.01932 141 19 O 1S -0.00098 0.00467 -0.00666 0.00015 0.00570 142 2S 0.00414 -0.01151 0.01814 0.01049 -0.01058 143 2PX 0.00560 -0.01418 -0.01421 0.04424 -0.00065 144 2PY 0.02061 -0.04607 0.02860 0.06766 -0.01249 145 2PZ -0.00231 0.00441 0.00550 -0.03210 -0.01059 146 3S -0.00417 -0.00998 0.03074 -0.03117 -0.04343 147 3PX 0.00383 -0.01257 -0.00983 0.03127 -0.00452 148 3PY 0.01483 -0.03600 0.01922 0.05469 -0.01161 149 3PZ -0.00242 0.00431 0.00532 -0.02607 -0.00991 150 4XX 0.00011 0.00009 -0.00056 0.00324 0.00109 151 4YY 0.00130 -0.00153 0.00105 0.00338 0.00065 152 4ZZ 0.00042 0.00019 0.00097 0.00308 0.00168 153 4XY -0.00056 0.00096 -0.00133 -0.00575 0.00046 154 4XZ -0.00012 0.00017 0.00031 0.00044 -0.00083 155 4YZ 0.00050 -0.00127 0.00156 0.00346 -0.00032 156 20 C 1S -0.00285 0.00503 -0.00709 -0.01093 0.00478 157 2S 0.00474 -0.01279 0.01727 0.03301 -0.01071 158 2PX 0.01087 -0.02726 0.03221 0.02127 -0.02156 159 2PY 0.00091 -0.00297 0.04194 -0.02252 -0.03413 160 2PZ -0.00662 0.01575 -0.02365 -0.02162 0.00567 161 3S 0.00912 -0.01046 0.02673 0.05099 -0.02190 162 3PX 0.00877 -0.01512 0.01341 0.01988 -0.01578 163 3PY 0.00111 -0.00268 0.03485 0.00022 -0.03203 164 3PZ -0.00503 0.00921 -0.02092 -0.01885 -0.00078 165 4XX -0.00175 0.00370 -0.00914 0.00089 0.00564 166 4YY 0.00160 -0.00372 0.01047 -0.00445 -0.00532 167 4ZZ -0.00058 0.00107 -0.00305 0.00146 0.00174 168 4XY -0.00073 0.00135 -0.00361 -0.00156 0.00146 169 4XZ -0.00024 0.00021 0.00280 0.00042 -0.00140 170 4YZ -0.00003 -0.00012 -0.00048 0.00268 -0.00048 171 21 H 1S -0.00567 0.01320 -0.02688 0.00528 0.01437 172 2S -0.00574 0.01335 -0.03984 -0.00441 0.01379 173 22 H 1S -0.00125 0.00310 -0.00788 0.00282 0.00365 174 2S -0.00074 0.00216 -0.00265 -0.00453 0.01411 175 23 O 1S 0.00294 -0.00473 0.02953 -0.00470 -0.01813 176 2S -0.00598 0.00592 -0.06752 0.01800 0.04199 177 2PX -0.05455 0.10917 -0.26261 0.09188 0.13797 178 2PY 0.02264 -0.04315 0.09712 -0.00931 -0.04402 179 2PZ 0.02134 -0.04714 0.12141 -0.03127 -0.05615 180 3S 0.02504 -0.03275 -0.05440 -0.03183 0.04234 181 3PX -0.02317 0.05272 -0.15718 0.05551 0.06688 182 3PY 0.01618 -0.03257 0.07527 -0.01861 -0.03745 183 3PZ 0.00784 -0.02001 0.05433 -0.01835 -0.04571 184 4XX -0.00568 0.00908 -0.00120 0.00735 0.00695 185 4YY -0.00094 0.00003 -0.00387 -0.00032 0.00175 186 4ZZ -0.00038 -0.00125 0.00186 0.00344 -0.00884 187 4XY 0.00407 -0.00778 0.01247 0.00462 -0.00712 188 4XZ 0.00355 -0.00576 0.00438 -0.00196 0.00468 189 4YZ -0.00153 0.00297 -0.00547 -0.00324 0.00131 21 22 23 24 25 21 3S 0.34398 22 3PX 0.04115 0.05533 23 3PY -0.03619 0.00795 0.08057 24 3PZ 0.00321 0.00666 -0.00171 0.06756 25 4XX -0.01185 -0.00516 0.00222 0.00410 0.00327 26 4YY -0.00335 -0.00064 -0.00477 -0.00020 -0.00090 27 4ZZ 0.00285 0.00272 0.00385 -0.00458 -0.00125 28 4XY 0.00311 0.00295 -0.00067 0.00072 -0.00039 29 4XZ 0.00405 0.00244 0.00097 -0.00033 -0.00043 30 4YZ -0.00636 -0.00012 -0.00048 0.00487 0.00056 31 3 H 1S 0.11430 0.01292 0.03728 -0.09118 -0.01263 32 2S 0.03876 0.00774 0.03170 -0.07286 -0.01157 33 4 C 1S 0.01566 0.00419 0.00405 -0.00066 0.00283 34 2S 0.01330 -0.01100 -0.02663 0.01228 -0.00674 35 2PX 0.00534 0.01490 0.00175 -0.00476 -0.00032 36 2PY 0.13582 0.00533 -0.13335 -0.00867 -0.01261 37 2PZ 0.02694 -0.00567 0.01272 0.01954 -0.00127 38 3S -0.04345 -0.00858 -0.01051 0.01278 -0.00627 39 3PX -0.00856 0.00567 -0.00011 0.00160 -0.00094 40 3PY 0.01050 0.00012 -0.04222 -0.00770 -0.00562 41 3PZ 0.01278 0.00160 0.00768 0.01164 0.00019 42 4XX -0.00627 -0.00094 0.00562 0.00019 0.00041 43 4YY 0.01553 0.00120 -0.00710 -0.00087 -0.00039 44 4ZZ -0.00811 0.00028 0.00403 -0.00087 0.00027 45 4XY 0.00270 0.00268 -0.00007 0.00062 -0.00012 46 4XZ -0.00075 -0.00008 0.00010 -0.00102 0.00010 47 4YZ -0.00372 0.00026 0.00096 0.00382 0.00049 48 5 H 1S -0.05176 0.00018 0.02020 0.00293 0.00238 49 2S -0.04882 0.00652 0.02276 0.00645 0.00407 50 6 H 1S 0.04716 -0.00004 -0.03113 0.00028 -0.00081 51 2S 0.05611 0.00030 -0.04475 0.00313 -0.00115 52 7 C 1S 0.01037 0.00084 -0.00132 0.00293 0.00000 53 2S -0.02735 -0.00099 0.00295 -0.01049 0.00017 54 2PX -0.01556 -0.00920 -0.01109 -0.00669 0.00052 55 2PY -0.00696 -0.01399 -0.00267 0.00078 -0.00119 56 2PZ 0.07298 0.00227 -0.01717 0.02355 -0.00061 57 3S -0.06690 -0.00812 0.01628 -0.01626 0.00095 58 3PX -0.00297 -0.00461 -0.00536 -0.00179 0.00046 59 3PY -0.00408 -0.00879 0.00237 -0.00085 -0.00077 60 3PZ 0.03738 0.00179 -0.00904 0.01078 -0.00142 61 4XX 0.00335 0.00055 -0.00030 0.00105 -0.00002 62 4YY 0.00111 -0.00046 -0.00167 -0.00018 -0.00002 63 4ZZ -0.00229 0.00020 0.00146 -0.00033 0.00008 64 4XY 0.00155 0.00118 0.00134 0.00072 -0.00002 65 4XZ -0.00097 -0.00035 -0.00061 -0.00007 0.00003 66 4YZ -0.00089 0.00093 0.00049 -0.00065 0.00009 67 8 H 1S 0.02462 0.00839 0.00497 0.00826 -0.00018 68 2S 0.04281 0.00814 0.00159 0.01307 0.00015 69 9 H 1S 0.00462 -0.00404 -0.00965 0.00027 0.00035 70 2S 0.00983 -0.00577 -0.00832 0.00213 0.00024 71 10 C 1S 0.00907 0.00469 0.00162 0.00813 0.00028 72 2S -0.00745 -0.01070 -0.00742 -0.00791 -0.00100 73 2PX 0.03966 0.02501 0.01677 0.01470 -0.00014 74 2PY 0.00499 0.00566 0.00213 -0.00299 -0.00018 75 2PZ 0.00416 0.03556 0.02478 0.00001 0.00336 76 3S 0.00736 -0.00942 -0.01176 -0.01206 -0.00153 77 3PX 0.01793 0.01166 0.01096 0.00277 -0.00076 78 3PY -0.00957 -0.00179 0.00502 -0.00625 0.00070 79 3PZ -0.00213 0.01086 0.00786 0.00494 0.00521 80 4XX 0.00048 0.00123 0.00069 -0.00030 0.00008 81 4YY -0.00242 -0.00086 -0.00023 -0.00103 -0.00011 82 4ZZ 0.00229 0.00066 0.00000 0.00163 0.00018 83 4XY 0.00157 0.00086 0.00044 0.00049 0.00000 84 4XZ 0.00461 0.00334 0.00176 0.00325 -0.00007 85 4YZ -0.00119 0.00150 0.00113 -0.00044 0.00019 86 11 H 1S -0.02695 -0.00814 -0.00497 -0.01589 0.00075 87 2S -0.02813 -0.00117 -0.00133 -0.01999 -0.00173 88 12 H 1S 0.02598 0.02821 0.01849 0.00973 0.00084 89 2S 0.03352 0.03476 0.02256 0.01942 0.00041 90 13 C 1S 0.00724 0.00143 -0.00292 0.00414 0.00017 91 2S -0.01249 -0.00527 0.00780 -0.00344 -0.00055 92 2PX 0.04056 0.00619 0.00074 0.00371 -0.00210 93 2PY -0.01429 -0.00617 -0.00138 -0.01527 -0.00172 94 2PZ 0.05430 -0.00362 0.02882 0.01510 -0.00293 95 3S -0.02400 -0.00503 0.00571 -0.01477 0.00011 96 3PX 0.02237 0.00228 0.00850 0.00790 -0.00231 97 3PY -0.02295 -0.00541 0.00376 -0.01007 0.00022 98 3PZ 0.04347 0.00085 0.01937 0.01041 -0.00138 99 4XX -0.00005 0.00046 0.00103 0.00057 -0.00001 100 4YY 0.00135 -0.00012 -0.00136 -0.00014 0.00010 101 4ZZ -0.00041 0.00004 0.00019 0.00000 -0.00003 102 4XY 0.00354 -0.00040 0.00083 0.00143 -0.00042 103 4XZ 0.00169 0.00017 -0.00074 0.00025 -0.00008 104 4YZ 0.00106 -0.00056 0.00103 0.00000 -0.00001 105 14 H 1S -0.00306 0.00343 -0.00164 -0.00131 0.00114 106 2S -0.01212 0.00269 -0.00228 -0.00543 0.00260 107 15 C 1S 0.01904 0.00050 -0.00586 -0.00130 -0.00355 108 2S 0.01519 0.00948 0.00702 0.02380 0.00616 109 2PX -0.11827 -0.05543 -0.04656 -0.06741 0.00406 110 2PY -0.06990 -0.03177 0.00776 -0.02468 -0.00483 111 2PZ -0.02715 -0.05989 -0.03861 -0.01470 -0.00845 112 3S -0.02761 -0.01186 0.00955 0.02456 0.01594 113 3PX -0.01945 -0.02287 -0.02538 -0.02548 0.00143 114 3PY -0.00906 -0.00439 -0.00185 -0.00840 -0.00587 115 3PZ -0.00243 -0.01929 -0.02492 -0.00776 -0.00591 116 4XX 0.00559 0.00123 0.00184 0.00219 0.00026 117 4YY -0.00514 -0.00247 -0.00208 -0.00109 -0.00022 118 4ZZ 0.00139 0.00061 0.00003 -0.00278 -0.00035 119 4XY 0.00599 0.00179 -0.00144 0.00282 -0.00027 120 4XZ 0.01049 0.00324 0.00348 0.00133 -0.00043 121 4YZ 0.00242 0.00248 -0.00072 0.00019 0.00019 122 16 H 1S -0.04378 -0.02021 -0.00145 -0.00878 -0.00087 123 2S -0.04516 -0.02114 -0.01050 -0.01398 -0.00235 124 17 C 1S 0.01283 0.00782 0.00255 0.00156 -0.00213 125 2S -0.02407 -0.00828 -0.00762 -0.00810 0.00447 126 2PX 0.07862 -0.00101 0.02023 0.03151 -0.01152 127 2PY -0.00465 0.00084 -0.00389 0.01146 0.00425 128 2PZ 0.03079 -0.01745 0.01105 -0.00388 -0.00015 129 3S -0.01261 -0.00032 -0.01312 -0.00408 -0.00037 130 3PX 0.04972 -0.00110 0.01083 0.01376 -0.00288 131 3PY -0.02506 -0.00334 -0.00017 -0.00457 0.00191 132 3PZ 0.03393 -0.00601 0.01373 0.00461 -0.00246 133 4XX 0.00343 0.00264 0.00069 0.00216 0.00021 134 4YY -0.00170 -0.00110 0.00038 -0.00040 -0.00022 135 4ZZ 0.00065 -0.00090 -0.00041 -0.00035 -0.00020 136 4XY 0.00123 0.00010 -0.00008 0.00128 -0.00027 137 4XZ 0.00120 0.00114 0.00064 -0.00036 -0.00018 138 4YZ -0.00407 -0.00070 -0.00202 -0.00174 0.00021 139 18 H 1S 0.02297 0.00252 0.00450 0.02012 -0.00208 140 2S 0.03095 0.00646 0.00845 0.02362 -0.00309 141 19 O 1S -0.02012 -0.00377 0.00831 -0.00111 0.00009 142 2S 0.04193 0.00685 -0.01303 0.00404 -0.00012 143 2PX -0.01873 -0.01045 0.02595 0.01900 -0.00082 144 2PY -0.11823 -0.01519 0.08090 0.01030 -0.00219 145 2PZ 0.01422 0.00924 -0.02096 0.00298 -0.00074 146 3S 0.07337 0.02171 -0.04677 -0.00967 -0.00319 147 3PX -0.01431 -0.00898 0.01639 0.01134 0.00005 148 3PY -0.08295 -0.00918 0.05766 0.00629 -0.00172 149 3PZ 0.01081 0.00758 -0.01643 0.00113 -0.00099 150 4XX 0.00009 -0.00040 0.00208 0.00126 -0.00013 151 4YY -0.00588 -0.00067 0.00403 0.00081 0.00005 152 4ZZ -0.00132 -0.00022 0.00147 -0.00022 0.00029 153 4XY -0.00038 -0.00116 -0.00108 0.00112 -0.00028 154 4XZ 0.00042 0.00065 -0.00012 -0.00032 -0.00002 155 4YZ -0.00075 0.00078 0.00127 0.00026 0.00005 156 20 C 1S 0.00690 -0.00413 -0.00805 0.00211 0.00018 157 2S -0.00865 0.00604 0.01908 -0.00005 -0.00007 158 2PX -0.04404 0.01675 0.00708 -0.01194 0.00310 159 2PY 0.02088 0.03966 -0.02941 -0.01700 -0.00252 160 2PZ 0.02629 -0.02191 -0.00589 -0.00331 -0.00103 161 3S 0.00027 0.00519 0.02626 -0.00165 -0.00241 162 3PX -0.01856 0.00882 0.00677 -0.00517 -0.00020 163 3PY 0.00724 0.01766 -0.00107 -0.00962 -0.00417 164 3PZ 0.01386 -0.00117 -0.00844 0.00054 -0.00254 165 4XX 0.00383 -0.00104 0.00005 0.00382 -0.00029 166 4YY -0.00344 0.00579 -0.00224 -0.00268 -0.00051 167 4ZZ -0.00036 -0.00513 0.00119 -0.00071 0.00101 168 4XY 0.00166 0.00289 -0.00288 -0.00042 -0.00002 169 4XZ 0.00236 0.00085 0.00037 -0.00023 -0.00057 170 4YZ 0.00054 0.00002 0.00268 0.00115 -0.00090 171 21 H 1S 0.02293 -0.00382 0.00329 0.01336 -0.00267 172 2S 0.02129 -0.00019 -0.00389 0.01396 -0.00381 173 22 H 1S 0.00498 -0.01970 0.00605 -0.00410 0.00243 174 2S -0.00273 -0.02994 0.00341 -0.00611 0.00637 175 23 O 1S 0.04233 -0.00184 -0.00694 0.00877 -0.00553 176 2S -0.10435 0.00813 0.01544 -0.01994 0.01375 177 2PX 0.08288 -0.03598 0.01805 0.06034 0.00370 178 2PY -0.07546 0.01040 0.04670 -0.01460 -0.01348 179 2PZ 0.00460 0.12583 -0.01364 0.00530 -0.03032 180 3S -0.16826 0.01836 0.00327 -0.03122 0.01425 181 3PX 0.03744 -0.01142 0.00945 0.03046 0.00023 182 3PY -0.05178 0.00999 0.02701 -0.01169 -0.01023 183 3PZ 0.01340 0.07820 -0.00894 0.00137 -0.02115 184 4XX 0.00861 0.00090 0.00273 0.00317 -0.00007 185 4YY 0.00265 -0.00135 -0.00217 0.00119 0.00069 186 4ZZ 0.00131 -0.00068 0.00148 -0.00273 -0.00054 187 4XY -0.00734 0.00193 0.00345 -0.00287 -0.00019 188 4XZ -0.00332 0.00151 -0.00057 0.00278 -0.00034 189 4YZ 0.00141 -0.00513 -0.00130 -0.00033 0.00089 26 27 28 29 30 26 4YY 0.00176 27 4ZZ -0.00034 0.00208 28 4XY 0.00001 0.00016 0.00123 29 4XZ 0.00026 -0.00017 0.00053 0.00184 30 4YZ 0.00024 -0.00055 -0.00016 -0.00025 0.00109 31 3 H 1S -0.00492 0.01466 0.00038 0.00067 -0.01126 32 2S -0.00353 0.01504 0.00009 -0.00091 -0.00926 33 4 C 1S -0.00747 0.00231 0.00035 -0.00025 -0.00066 34 2S 0.01362 -0.00574 -0.00109 0.00061 0.00080 35 2PX -0.00020 0.00011 -0.00750 0.00010 -0.00227 36 2PY 0.01261 -0.00903 0.00097 0.00098 -0.00031 37 2PZ 0.00006 -0.00115 -0.00200 0.00043 -0.01080 38 3S 0.01553 -0.00811 -0.00271 -0.00075 0.00373 39 3PX 0.00120 0.00028 -0.00268 -0.00008 -0.00026 40 3PY 0.00710 -0.00403 -0.00007 -0.00010 0.00096 41 3PZ -0.00086 -0.00088 -0.00062 -0.00102 -0.00382 42 4XX -0.00039 0.00027 0.00012 0.00010 -0.00049 43 4YY 0.00008 -0.00032 -0.00003 0.00002 -0.00002 44 4ZZ -0.00032 0.00050 0.00002 -0.00018 0.00045 45 4XY 0.00003 -0.00002 0.00023 0.00050 0.00008 46 4XZ 0.00002 -0.00018 -0.00050 0.00005 0.00002 47 4YZ 0.00002 -0.00045 0.00008 -0.00002 0.00071 48 5 H 1S 0.00113 0.00033 0.00088 -0.00058 0.00738 49 2S -0.00255 0.00119 0.00143 -0.00142 0.00671 50 6 H 1S 0.00038 -0.00062 0.00173 0.00046 0.00095 51 2S 0.00127 -0.00178 0.00164 0.00147 0.00135 52 7 C 1S -0.00008 -0.00038 -0.00011 0.00041 -0.00002 53 2S 0.00018 0.00065 0.00029 -0.00083 0.00045 54 2PX 0.00036 -0.00084 -0.00046 -0.00049 -0.00026 55 2PY 0.00176 -0.00047 0.00056 -0.00102 -0.00073 56 2PZ 0.00112 -0.00083 -0.00043 0.00099 -0.00081 57 3S 0.00022 0.00127 0.00073 -0.00297 0.00126 58 3PX 0.00000 -0.00055 -0.00006 -0.00006 0.00020 59 3PY 0.00176 -0.00077 0.00053 -0.00056 -0.00042 60 3PZ 0.00121 -0.00028 -0.00063 0.00103 -0.00108 61 4XX 0.00003 -0.00003 0.00001 0.00008 0.00000 62 4YY 0.00001 -0.00003 0.00006 0.00006 0.00004 63 4ZZ -0.00003 -0.00005 -0.00011 -0.00003 -0.00008 64 4XY -0.00003 0.00003 0.00000 -0.00001 0.00002 65 4XZ 0.00004 -0.00007 -0.00016 -0.00005 -0.00018 66 4YZ 0.00007 -0.00024 0.00015 -0.00019 0.00011 67 8 H 1S -0.00032 0.00072 0.00023 0.00082 0.00045 68 2S -0.00053 0.00015 0.00050 0.00168 0.00088 69 9 H 1S 0.00016 -0.00003 -0.00094 0.00014 -0.00067 70 2S 0.00007 0.00005 -0.00144 0.00071 -0.00152 71 10 C 1S 0.00033 -0.00174 0.00020 -0.00070 0.00025 72 2S -0.00097 0.00291 -0.00058 0.00165 -0.00067 73 2PX 0.00051 -0.00136 0.00010 -0.00056 0.00069 74 2PY -0.00134 0.00188 -0.00099 0.00163 0.00003 75 2PZ 0.00290 -0.00925 0.00219 -0.00529 0.00081 76 3S -0.00374 0.00568 0.00038 0.00066 -0.00186 77 3PX 0.00054 -0.00013 -0.00024 -0.00006 -0.00005 78 3PY -0.00058 0.00029 -0.00054 0.00126 -0.00045 79 3PZ 0.00124 -0.00783 0.00125 -0.00037 0.00104 80 4XX 0.00006 -0.00023 -0.00003 -0.00024 -0.00001 81 4YY 0.00030 -0.00009 0.00009 -0.00015 0.00005 82 4ZZ -0.00026 0.00008 0.00004 0.00045 0.00005 83 4XY 0.00005 -0.00007 0.00002 -0.00003 0.00003 84 4XZ -0.00006 -0.00019 0.00019 0.00014 0.00021 85 4YZ -0.00012 -0.00024 -0.00006 -0.00014 -0.00006 86 11 H 1S -0.00022 -0.00008 -0.00038 -0.00084 -0.00075 87 2S 0.00112 0.00128 -0.00132 -0.00267 -0.00090 88 12 H 1S 0.00007 -0.00263 0.00074 -0.00066 0.00075 89 2S 0.00006 -0.00285 0.00113 -0.00050 0.00138 90 13 C 1S -0.00014 -0.00016 -0.00002 0.00045 -0.00028 91 2S 0.00042 0.00031 0.00050 -0.00054 0.00057 92 2PX 0.00138 -0.00027 0.00068 0.00222 -0.00082 93 2PY 0.00155 -0.00047 -0.00005 -0.00087 0.00057 94 2PZ 0.00187 0.00038 0.00192 0.00297 -0.00009 95 3S 0.00034 0.00056 0.00082 -0.00423 0.00109 96 3PX 0.00179 -0.00012 0.00027 0.00260 -0.00044 97 3PY 0.00101 -0.00095 -0.00044 -0.00164 0.00008 98 3PZ 0.00104 -0.00028 0.00144 0.00201 -0.00038 99 4XX 0.00003 0.00001 -0.00020 0.00004 -0.00018 100 4YY -0.00005 -0.00007 0.00006 -0.00003 0.00004 101 4ZZ -0.00003 0.00006 0.00008 0.00000 0.00006 102 4XY 0.00016 0.00019 0.00012 0.00013 0.00006 103 4XZ 0.00008 -0.00003 -0.00002 0.00005 0.00000 104 4YZ 0.00003 0.00006 -0.00013 0.00003 -0.00017 105 14 H 1S -0.00052 -0.00027 -0.00053 0.00003 -0.00074 106 2S -0.00101 -0.00092 -0.00128 -0.00064 -0.00119 107 15 C 1S 0.00111 0.00038 -0.00294 -0.00468 -0.00191 108 2S -0.00326 -0.00107 0.00529 0.00870 0.00336 109 2PX 0.00389 0.00034 -0.00606 -0.01147 -0.00366 110 2PY 0.01002 -0.00100 0.00470 -0.00556 0.00333 111 2PZ 0.00253 0.01045 -0.00482 -0.00074 -0.00111 112 3S -0.00404 -0.00941 0.00505 0.01270 0.00409 113 3PX 0.00106 0.00013 -0.00188 -0.00490 -0.00269 114 3PY 0.00391 0.00360 0.00281 -0.00428 0.00117 115 3PZ 0.00220 0.00524 -0.00308 -0.00161 -0.00002 116 4XX -0.00041 -0.00006 -0.00026 -0.00049 -0.00001 117 4YY 0.00084 -0.00037 0.00029 -0.00019 0.00027 118 4ZZ -0.00033 0.00061 -0.00015 0.00011 -0.00038 119 4XY 0.00014 -0.00026 0.00019 0.00037 0.00016 120 4XZ -0.00015 0.00011 0.00024 0.00050 -0.00010 121 4YZ 0.00006 -0.00050 0.00009 0.00005 0.00005 122 16 H 1S 0.00644 -0.00229 0.00482 -0.00048 0.00348 123 2S 0.00789 -0.00337 0.00234 -0.00196 0.00269 124 17 C 1S 0.00031 0.00035 0.00040 0.00116 -0.00003 125 2S -0.00125 -0.00153 -0.00096 -0.00243 -0.00016 126 2PX 0.00414 0.00456 0.00141 0.00354 0.00011 127 2PY -0.00160 -0.00060 -0.00092 -0.00090 -0.00092 128 2PZ 0.00133 0.00092 -0.00156 0.00047 -0.00227 129 3S -0.00046 0.00214 -0.00183 -0.00315 0.00037 130 3PX 0.00097 0.00047 0.00107 0.00255 -0.00058 131 3PY 0.00002 -0.00049 -0.00141 -0.00319 -0.00013 132 3PZ 0.00153 0.00153 -0.00087 0.00059 -0.00134 133 4XX -0.00023 -0.00015 0.00016 0.00045 0.00003 134 4YY 0.00028 0.00001 0.00009 -0.00021 0.00011 135 4ZZ -0.00003 0.00031 -0.00009 -0.00007 -0.00008 136 4XY -0.00006 0.00019 -0.00011 0.00001 -0.00002 137 4XZ 0.00014 -0.00014 0.00012 0.00000 0.00001 138 4YZ 0.00000 -0.00004 -0.00011 -0.00023 0.00002 139 18 H 1S 0.00007 0.00131 0.00028 0.00109 0.00019 140 2S -0.00002 0.00183 0.00070 0.00284 0.00023 141 19 O 1S -0.00083 -0.00040 0.00006 -0.00018 0.00022 142 2S 0.00118 0.00099 -0.00010 0.00061 -0.00044 143 2PX 0.00143 0.00151 0.00661 0.00035 -0.00337 144 2PY 0.00255 0.00068 0.00354 0.00113 -0.00160 145 2PZ -0.00146 0.00193 -0.00196 -0.00269 0.00186 146 3S 0.00229 0.00281 -0.00174 0.00094 -0.00043 147 3PX 0.00021 0.00107 0.00409 0.00047 -0.00177 148 3PY 0.00178 0.00105 0.00197 0.00070 -0.00107 149 3PZ -0.00042 0.00148 -0.00058 -0.00164 0.00153 150 4XX 0.00016 0.00004 -0.00011 -0.00001 -0.00010 151 4YY -0.00009 0.00001 0.00045 -0.00003 -0.00018 152 4ZZ -0.00017 -0.00009 -0.00010 0.00014 0.00027 153 4XY 0.00047 -0.00023 0.00030 -0.00001 -0.00014 154 4XZ -0.00023 0.00014 0.00002 -0.00005 -0.00020 155 4YZ -0.00023 0.00025 -0.00008 -0.00008 0.00003 156 20 C 1S 0.00092 -0.00124 -0.00185 -0.00036 0.00091 157 2S -0.00266 0.00265 0.00430 0.00044 -0.00217 158 2PX -0.00373 0.00300 0.00533 -0.00158 -0.00304 159 2PY -0.00181 0.00469 0.00818 0.00071 -0.00455 160 2PZ 0.00294 -0.00265 -0.00532 0.00160 0.00175 161 3S -0.00271 0.00378 0.00415 0.00211 -0.00227 162 3PX -0.00189 0.00278 0.00250 -0.00098 -0.00124 163 3PY 0.00069 0.00305 0.00302 0.00165 -0.00236 164 3PZ 0.00147 0.00095 -0.00198 -0.00217 0.00121 165 4XX -0.00010 0.00023 0.00002 -0.00085 0.00014 166 4YY 0.00025 0.00048 0.00000 0.00008 0.00007 167 4ZZ -0.00008 -0.00091 -0.00017 0.00065 -0.00015 168 4XY -0.00038 0.00046 0.00021 -0.00075 -0.00005 169 4XZ 0.00024 0.00019 -0.00032 0.00026 0.00016 170 4YZ 0.00034 0.00039 -0.00043 -0.00027 0.00022 171 21 H 1S 0.00043 0.00086 -0.00054 -0.00149 0.00099 172 2S 0.00078 0.00209 -0.00115 -0.00397 0.00166 173 22 H 1S 0.00019 -0.00279 -0.00124 0.00268 -0.00045 174 2S 0.00053 -0.00674 -0.00215 0.00535 -0.00055 175 23 O 1S 0.00117 0.00184 0.00450 0.00435 -0.00225 176 2S -0.00263 -0.00365 -0.01012 -0.00986 0.00501 177 2PX -0.00925 0.00421 -0.00978 -0.02507 0.00663 178 2PY 0.01439 -0.00034 -0.01402 0.00704 0.00718 179 2PZ 0.00564 0.02320 0.00651 -0.00995 0.00119 180 3S 0.00160 -0.00647 -0.01517 -0.01116 0.00911 181 3PX -0.00569 0.00486 -0.00498 -0.01681 0.00360 182 3PY 0.01025 0.00026 -0.00837 0.00537 0.00415 183 3PZ 0.00380 0.01633 0.00285 -0.00853 0.00107 184 4XX -0.00039 0.00015 -0.00022 -0.00026 0.00021 185 4YY -0.00066 -0.00003 0.00104 -0.00015 -0.00053 186 4ZZ 0.00008 0.00046 0.00002 0.00044 -0.00039 187 4XY 0.00026 0.00015 0.00016 0.00109 -0.00017 188 4XZ 0.00022 0.00012 0.00025 0.00006 0.00024 189 4YZ 0.00003 -0.00097 -0.00024 0.00038 -0.00003 31 32 33 34 35 31 3 H 1S 0.21988 32 2S 0.17354 0.15949 33 4 C 1S 0.01011 0.01199 2.05255 34 2S -0.02180 -0.02113 -0.05935 0.32980 35 2PX 0.00914 0.00933 -0.01306 0.02723 0.33606 36 2PY -0.03374 -0.05584 -0.00261 0.00486 -0.02936 37 2PZ 0.01842 0.03229 0.00973 -0.01329 0.04427 38 3S -0.05178 -0.04884 -0.19674 0.29133 0.05522 39 3PX 0.00021 0.00655 -0.01693 0.03374 0.10609 40 3PY -0.02020 -0.02276 -0.01307 0.01228 -0.02786 41 3PZ 0.00290 0.00640 -0.00429 -0.01073 0.02424 42 4XX 0.00238 0.00407 -0.01343 -0.00789 -0.00961 43 4YY 0.00114 -0.00255 -0.01480 -0.00550 0.00242 44 4ZZ 0.00033 0.00118 -0.01638 -0.00134 0.00074 45 4XY -0.00088 -0.00143 0.00040 -0.00076 -0.00917 46 4XZ -0.00058 -0.00142 -0.00063 0.00118 0.01876 47 4YZ -0.00738 -0.00672 -0.00220 0.00452 0.00012 48 5 H 1S -0.02204 -0.02238 -0.05821 0.11491 -0.01275 49 2S -0.02238 -0.02069 -0.01373 0.03011 -0.02276 50 6 H 1S -0.00660 -0.01242 0.00808 -0.01807 -0.02705 51 2S -0.01777 -0.02364 0.01087 -0.01991 -0.04017 52 7 C 1S -0.00104 -0.00220 -0.00254 0.00456 0.00663 53 2S 0.00056 0.00127 0.00415 -0.01311 -0.01372 54 2PX -0.00103 0.00229 -0.00564 0.01355 0.01322 55 2PY 0.00087 0.00207 -0.00058 0.00308 0.00084 56 2PZ -0.00035 -0.00012 -0.00721 0.02503 0.03326 57 3S 0.00539 0.01111 0.00436 -0.01048 -0.02644 58 3PX -0.00256 -0.00268 -0.00595 0.00662 0.00754 59 3PY 0.00101 -0.00120 -0.00026 0.00467 0.00436 60 3PZ 0.00226 0.00322 -0.00567 0.01487 0.02654 61 4XX -0.00009 -0.00031 -0.00054 0.00087 0.00025 62 4YY -0.00029 -0.00028 0.00022 -0.00099 -0.00188 63 4ZZ 0.00012 0.00014 -0.00116 0.00137 0.00399 64 4XY 0.00015 -0.00013 0.00001 -0.00034 0.00015 65 4XZ 0.00020 0.00096 -0.00155 0.00371 0.00560 66 4YZ -0.00107 -0.00208 0.00004 -0.00067 -0.00162 67 8 H 1S 0.00044 -0.00208 0.00431 -0.00891 -0.00991 68 2S -0.00364 -0.01009 0.00449 -0.01102 -0.01096 69 9 H 1S 0.00220 0.00646 -0.00684 0.01715 0.02629 70 2S 0.00501 0.00954 -0.00838 0.02495 0.04278 71 10 C 1S -0.00600 -0.00778 -0.00251 0.00505 0.00523 72 2S 0.01197 0.01904 0.00507 -0.00778 -0.00862 73 2PX -0.00276 -0.00941 0.00075 -0.00097 -0.00354 74 2PY 0.00890 0.01178 -0.00218 0.00493 0.01192 75 2PZ -0.03137 -0.06153 -0.00810 0.01199 0.01178 76 3S 0.03336 0.04293 0.01234 -0.02549 -0.03540 77 3PX 0.00590 0.00155 0.00058 0.00237 -0.00074 78 3PY 0.00644 0.00693 0.00018 0.00159 0.00772 79 3PZ -0.03737 -0.05544 -0.00429 0.00652 0.01053 80 4XX -0.00053 -0.00153 -0.00041 0.00088 0.00104 81 4YY -0.00005 -0.00012 -0.00006 0.00014 -0.00016 82 4ZZ -0.00062 -0.00025 0.00033 -0.00028 0.00013 83 4XY -0.00023 -0.00054 0.00004 -0.00029 -0.00068 84 4XZ -0.00235 -0.00294 0.00012 -0.00052 -0.00031 85 4YZ -0.00087 -0.00167 -0.00001 -0.00061 -0.00056 86 11 H 1S 0.00312 0.00169 -0.00183 0.00364 0.00626 87 2S 0.01385 0.01330 -0.00618 0.01293 0.01329 88 12 H 1S -0.01084 -0.02248 -0.00001 -0.00141 -0.00126 89 2S -0.01868 -0.03073 -0.00134 -0.00066 0.00163 90 13 C 1S -0.00019 0.00091 -0.00387 0.00748 0.00791 91 2S 0.00004 -0.00174 0.00646 -0.01574 -0.02331 92 2PX -0.00120 -0.01304 -0.01410 0.03432 0.02224 93 2PY -0.00139 -0.00764 -0.00316 0.00844 0.00392 94 2PZ 0.00247 -0.02105 -0.00120 0.00311 -0.01248 95 3S 0.00731 0.00270 0.01378 -0.02979 -0.01794 96 3PX -0.00273 -0.00877 -0.01495 0.03248 0.01711 97 3PY -0.00183 -0.00464 -0.00667 0.01122 0.02745 98 3PZ 0.00162 -0.01680 -0.00344 0.00858 0.00379 99 4XX 0.00073 0.00113 -0.00164 0.00333 0.00827 100 4YY -0.00052 -0.00076 0.00020 -0.00083 -0.00310 101 4ZZ 0.00005 0.00010 -0.00024 -0.00029 -0.00308 102 4XY 0.00059 0.00032 0.00003 -0.00019 0.00045 103 4XZ 0.00000 -0.00007 -0.00052 0.00169 0.00193 104 4YZ 0.00094 0.00048 -0.00118 0.00256 0.00367 105 14 H 1S -0.00011 0.00152 -0.00389 0.00881 0.01215 106 2S -0.00039 0.00090 -0.00601 0.01280 0.02986 107 15 C 1S 0.01118 0.01554 -0.00241 0.00657 0.00197 108 2S -0.02250 -0.02496 0.00666 -0.01207 -0.00974 109 2PX 0.02779 0.04857 -0.00760 0.02213 0.00614 110 2PY 0.00126 -0.00035 -0.01004 0.01970 0.00643 111 2PZ 0.03565 0.07398 -0.00221 0.01237 0.00456 112 3S -0.07208 -0.08272 0.00157 -0.01552 0.00697 113 3PX 0.01923 0.02338 -0.00324 0.01141 0.01130 114 3PY 0.02004 0.02525 -0.00159 0.00909 -0.01390 115 3PZ 0.01882 0.03652 -0.00336 0.00917 0.00840 116 4XX 0.00016 -0.00123 -0.00018 0.00003 -0.00013 117 4YY -0.00308 -0.00280 -0.00118 0.00275 0.00091 118 4ZZ 0.00604 0.00621 0.00094 -0.00184 -0.00171 119 4XY -0.00269 -0.00329 -0.00085 0.00135 0.00098 120 4XZ 0.00340 0.00031 -0.00014 0.00016 0.00108 121 4YZ -0.00180 -0.00326 -0.00061 0.00092 0.00068 122 16 H 1S -0.01624 -0.01816 -0.00686 0.01357 0.00346 123 2S -0.01971 -0.02178 -0.00988 0.01941 0.01088 124 17 C 1S 0.00187 0.00089 -0.00171 0.00267 0.00573 125 2S -0.00541 -0.00408 0.00302 -0.00470 -0.01045 126 2PX 0.01393 0.00962 -0.01049 0.02353 0.03002 127 2PY -0.00130 0.00844 -0.00238 0.00464 0.01224 128 2PZ 0.01523 0.00001 -0.01215 0.03159 0.03352 129 3S 0.00535 0.01676 0.00572 -0.00585 -0.04519 130 3PX 0.00467 -0.00651 -0.00563 0.01191 0.03169 131 3PY 0.00005 0.00404 -0.00405 0.00575 0.01738 132 3PZ 0.01324 0.00322 -0.01050 0.02606 0.02778 133 4XX -0.00127 -0.00173 -0.00012 0.00006 0.00108 134 4YY -0.00017 -0.00021 -0.00004 0.00027 -0.00029 135 4ZZ 0.00185 0.00241 -0.00010 0.00030 -0.00005 136 4XY 0.00038 0.00133 0.00034 -0.00100 -0.00053 137 4XZ 0.00000 -0.00107 -0.00031 0.00039 0.00069 138 4YZ 0.00001 0.00112 0.00004 0.00001 0.00017 139 18 H 1S -0.00027 0.00557 0.00002 -0.00029 0.00337 140 2S 0.00067 0.00608 0.00163 -0.00366 -0.00173 141 19 O 1S -0.00247 -0.00303 0.00294 -0.00472 0.02952 142 2S 0.00624 0.00759 -0.00598 0.00591 -0.06750 143 2PX 0.01372 0.02920 -0.05453 0.10911 -0.26249 144 2PY 0.01144 0.03218 -0.02265 0.04317 -0.09718 145 2PZ -0.00286 0.00219 0.02136 -0.04716 0.12146 146 3S 0.01730 0.01879 0.02504 -0.03275 -0.05441 147 3PX 0.00899 0.01927 -0.02315 0.05268 -0.15711 148 3PY 0.01085 0.02635 -0.01618 0.03258 -0.07530 149 3PZ -0.00133 0.00171 0.00785 -0.02002 0.05436 150 4XX 0.00063 0.00103 -0.00567 0.00907 -0.00119 151 4YY 0.00033 0.00127 -0.00094 0.00003 -0.00388 152 4ZZ -0.00109 -0.00201 -0.00038 -0.00125 0.00185 153 4XY -0.00104 -0.00029 -0.00407 0.00778 -0.01247 154 4XZ 0.00106 0.00123 0.00356 -0.00577 0.00438 155 4YZ 0.00066 0.00110 0.00154 -0.00298 0.00547 156 20 C 1S -0.00578 -0.00705 -0.00285 0.00503 -0.00710 157 2S 0.01513 0.01828 0.00474 -0.01278 0.01727 158 2PX 0.01461 0.02302 0.01087 -0.02725 0.03222 159 2PY 0.02675 0.03063 -0.00091 0.00296 -0.04193 160 2PZ -0.01269 -0.02593 -0.00662 0.01575 -0.02366 161 3S 0.02643 0.02673 0.00912 -0.01046 0.02674 162 3PX 0.01345 0.01879 0.00876 -0.01512 0.01341 163 3PY 0.02408 0.02612 -0.00111 0.00268 -0.03485 164 3PZ 0.00037 0.00071 -0.00503 0.00921 -0.02092 165 4XX -0.00025 0.00097 -0.00175 0.00370 -0.00914 166 4YY 0.00110 0.00231 0.00160 -0.00372 0.01047 167 4ZZ -0.00231 -0.00472 -0.00058 0.00107 -0.00305 168 4XY 0.00088 0.00150 0.00073 -0.00135 0.00360 169 4XZ 0.00082 0.00040 -0.00024 0.00021 0.00280 170 4YZ 0.00172 0.00243 0.00002 0.00012 0.00047 171 21 H 1S 0.00137 0.00356 -0.00567 0.01320 -0.02687 172 2S 0.00245 0.00908 -0.00574 0.01335 -0.03983 173 22 H 1S -0.00829 -0.01914 -0.00125 0.00310 -0.00789 174 2S -0.02410 -0.04093 -0.00074 0.00216 -0.00267 175 23 O 1S 0.01289 0.01238 -0.00098 0.00467 -0.00666 176 2S -0.02835 -0.02650 0.00413 -0.01151 0.01815 177 2PX 0.00186 0.00347 0.00561 -0.01418 -0.01419 178 2PY -0.00786 -0.00256 -0.02062 0.04606 -0.02861 179 2PZ 0.06187 0.11371 -0.00232 0.00443 0.00551 180 3S -0.06342 -0.05239 -0.00417 -0.00998 0.03077 181 3PX 0.01095 0.01796 0.00383 -0.01256 -0.00980 182 3PY -0.00297 0.00266 -0.01483 0.03600 -0.01924 183 3PZ 0.05183 0.08425 -0.00242 0.00433 0.00532 184 4XX 0.00134 -0.00028 0.00011 0.00009 -0.00056 185 4YY -0.00009 0.00015 0.00130 -0.00153 0.00105 186 4ZZ 0.00574 0.00507 0.00042 0.00019 0.00096 187 4XY 0.00161 0.00204 0.00055 -0.00096 0.00133 188 4XZ -0.00437 -0.00187 -0.00012 0.00017 0.00031 189 4YZ -0.00254 -0.00463 -0.00050 0.00127 -0.00157 36 37 38 39 40 36 2PY 0.40748 37 2PZ 0.02422 0.40475 38 3S 0.03042 -0.02444 0.34399 39 3PX -0.01668 0.01216 0.04113 0.05535 40 3PY 0.16299 0.00663 0.03621 -0.00796 0.08057 41 3PZ 0.00896 0.15406 0.00323 0.00666 0.00172 42 4XX -0.00838 0.01722 -0.01185 -0.00515 -0.00223 43 4YY 0.01809 -0.00255 -0.00335 -0.00064 0.00477 44 4ZZ -0.01263 -0.01594 0.00285 0.00272 -0.00385 45 4XY -0.00065 -0.00005 -0.00311 -0.00295 -0.00067 46 4XZ -0.00034 -0.00211 0.00406 0.00244 -0.00097 47 4YZ -0.00242 -0.01424 0.00636 0.00011 -0.00048 48 5 H 1S -0.11335 -0.24802 0.11429 0.01290 -0.03724 49 2S -0.09718 -0.21336 0.03875 0.00772 -0.03166 50 6 H 1S 0.02581 -0.00773 -0.04377 -0.02021 0.00146 51 2S 0.05822 -0.01741 -0.04515 -0.02114 0.01050 52 7 C 1S -0.00037 0.00899 0.00907 0.00469 -0.00162 53 2S 0.00414 -0.02223 -0.00745 -0.01071 0.00742 54 2PX -0.00826 0.01274 0.03967 0.02502 -0.01678 55 2PY 0.00495 0.00661 -0.00498 -0.00567 0.00214 56 2PZ -0.00082 0.03195 0.00416 0.03556 -0.02477 57 3S -0.01529 -0.04189 0.00736 -0.00943 0.01177 58 3PX -0.00749 -0.00426 0.01793 0.01166 -0.01096 59 3PY 0.00599 0.01148 0.00957 0.00180 0.00502 60 3PZ 0.01004 0.04059 -0.00212 0.01085 -0.00786 61 4XX 0.00026 0.00047 0.00047 0.00123 -0.00069 62 4YY 0.00151 -0.00192 -0.00242 -0.00086 0.00023 63 4ZZ -0.00168 0.00338 0.00229 0.00066 0.00000 64 4XY -0.00069 -0.00006 -0.00157 -0.00086 0.00044 65 4XZ -0.00224 0.00687 0.00461 0.00334 -0.00176 66 4YZ 0.00057 -0.00108 0.00118 -0.00150 0.00113 67 8 H 1S 0.00530 -0.01570 -0.02696 -0.00815 0.00498 68 2S 0.00702 -0.03082 -0.02814 -0.00117 0.00134 69 9 H 1S -0.01052 0.02302 0.02598 0.02822 -0.01850 70 2S -0.01623 0.04474 0.03351 0.03478 -0.02257 71 10 C 1S 0.00271 0.00469 0.01038 0.00084 0.00132 72 2S -0.00282 -0.00831 -0.02735 -0.00099 -0.00294 73 2PX 0.00419 -0.00126 -0.01556 -0.00921 0.01109 74 2PY -0.00718 0.00942 0.00690 0.01398 -0.00268 75 2PZ 0.01268 0.01093 0.07298 0.00227 0.01716 76 3S -0.02378 -0.02123 -0.06690 -0.00811 -0.01627 77 3PX 0.00032 0.00406 -0.00297 -0.00462 0.00536 78 3PY -0.00421 0.00864 0.00406 0.00878 0.00237 79 3PZ 0.01186 0.00323 0.03738 0.00178 0.00905 80 4XX 0.00031 0.00079 0.00335 0.00055 0.00030 81 4YY 0.00201 -0.00052 0.00111 -0.00046 0.00167 82 4ZZ -0.00156 0.00031 -0.00229 0.00020 -0.00146 83 4XY 0.00133 -0.00050 -0.00155 -0.00118 0.00134 84 4XZ 0.00018 -0.00004 -0.00097 -0.00035 0.00061 85 4YZ -0.00020 -0.00068 0.00090 -0.00093 0.00049 86 11 H 1S -0.00377 0.00451 0.02461 0.00839 -0.00497 87 2S 0.00020 0.01228 0.04279 0.00815 -0.00160 88 12 H 1S 0.00206 -0.00073 0.00462 -0.00405 0.00964 89 2S 0.00097 -0.00186 0.00983 -0.00578 0.00831 90 13 C 1S -0.00302 0.00383 0.01284 0.00782 -0.00254 91 2S 0.00674 -0.00614 -0.02408 -0.00828 0.00762 92 2PX -0.01233 0.01802 0.07862 -0.00098 -0.02024 93 2PY -0.00287 0.00390 0.00462 -0.00083 -0.00388 94 2PZ 0.00166 -0.01682 0.03078 -0.01744 -0.01105 95 3S 0.01091 -0.02376 -0.01263 -0.00032 0.01312 96 3PX -0.00934 0.01822 0.04971 -0.00109 -0.01084 97 3PY -0.00535 0.01025 0.02505 0.00335 -0.00016 98 3PZ -0.00722 -0.00601 0.03394 -0.00599 -0.01374 99 4XX -0.00204 0.00467 0.00343 0.00264 -0.00069 100 4YY 0.00061 -0.00059 -0.00171 -0.00110 -0.00037 101 4ZZ 0.00006 -0.00230 0.00065 -0.00090 0.00040 102 4XY 0.00015 -0.00041 -0.00123 -0.00010 -0.00008 103 4XZ -0.00004 0.00018 0.00120 0.00114 -0.00064 104 4YZ -0.00244 0.00263 0.00407 0.00070 -0.00202 105 14 H 1S -0.00738 0.01439 0.02297 0.00253 -0.00451 106 2S -0.01416 0.01932 0.03096 0.00647 -0.00846 107 15 C 1S 0.01061 0.00320 -0.00389 -0.00022 0.00453 108 2S -0.02838 -0.00874 -0.02685 -0.00429 -0.01945 109 2PX 0.03204 0.01621 0.02924 0.00138 0.02131 110 2PY 0.03772 0.00549 0.07797 0.00300 0.04631 111 2PZ 0.02426 0.00524 -0.03034 0.00829 0.00639 112 3S -0.04300 -0.02021 -0.01413 -0.00741 -0.02621 113 3PX 0.02471 0.02579 0.00656 0.00068 0.00869 114 3PY 0.01159 -0.00769 0.02116 0.00163 0.01487 115 3PZ 0.03327 0.00086 -0.00770 0.00836 0.01287 116 4XX -0.00314 0.00002 0.00119 -0.00051 -0.00254 117 4YY 0.00704 0.00071 0.00569 0.00011 0.00447 118 4ZZ -0.00199 -0.00136 -0.00500 0.00038 -0.00088 119 4XY 0.00584 0.00017 0.00164 0.00035 0.00205 120 4XZ -0.00100 0.00024 0.00000 -0.00036 -0.00100 121 4YZ 0.00371 0.00024 0.00205 0.00037 0.00150 122 16 H 1S 0.03403 0.00194 0.04715 -0.00004 0.03113 123 2S 0.06422 0.01086 0.05611 0.00030 0.04475 124 17 C 1S 0.00364 0.00122 0.00724 0.00143 0.00292 125 2S -0.00880 0.00000 -0.01249 -0.00527 -0.00780 126 2PX 0.00945 0.01249 0.04055 0.00620 -0.00074 127 2PY -0.00624 0.00463 0.01428 0.00619 -0.00135 128 2PZ -0.01929 0.02165 0.05430 -0.00358 -0.02882 129 3S -0.00647 -0.01893 -0.02401 -0.00501 -0.00571 130 3PX -0.00034 0.01422 0.02236 0.00228 -0.00850 131 3PY -0.00120 0.00385 0.02294 0.00541 0.00377 132 3PZ -0.01479 0.01649 0.04347 0.00088 -0.01936 133 4XX -0.00109 -0.00016 -0.00004 0.00046 -0.00103 134 4YY 0.00139 0.00026 0.00135 -0.00012 0.00136 135 4ZZ -0.00028 0.00000 -0.00041 0.00004 -0.00019 136 4XY 0.00116 -0.00060 -0.00355 0.00040 0.00083 137 4XZ 0.00102 -0.00006 0.00169 0.00017 0.00074 138 4YZ 0.00093 0.00061 -0.00106 0.00056 0.00103 139 18 H 1S 0.00212 -0.00062 -0.00306 0.00343 0.00164 140 2S 0.00276 -0.00381 -0.01212 0.00268 0.00228 141 19 O 1S 0.00470 -0.01813 0.04232 -0.00184 0.00694 142 2S -0.01802 0.04199 -0.10432 0.00813 -0.01543 143 2PX -0.09194 0.13798 0.08283 -0.03593 -0.01808 144 2PY -0.00937 0.04409 0.07547 -0.01043 0.04667 145 2PZ 0.03134 -0.05624 0.00455 0.12589 0.01368 146 3S 0.03181 0.04233 -0.16821 0.01837 -0.00325 147 3PX -0.05555 0.06688 0.03740 -0.01139 -0.00947 148 3PY -0.01865 0.03749 0.05178 -0.01001 0.02699 149 3PZ 0.01839 -0.04575 0.01337 0.07824 0.00897 150 4XX -0.00735 0.00695 0.00861 0.00091 -0.00273 151 4YY 0.00032 0.00176 0.00265 -0.00136 0.00217 152 4ZZ -0.00344 -0.00884 0.00131 -0.00068 -0.00148 153 4XY 0.00462 0.00712 0.00734 -0.00193 0.00344 154 4XZ 0.00196 0.00467 -0.00332 0.00151 0.00058 155 4YZ -0.00324 -0.00131 -0.00141 0.00513 -0.00130 156 20 C 1S 0.01093 0.00478 0.00690 -0.00414 0.00805 157 2S -0.03300 -0.01071 -0.00868 0.00604 -0.01908 158 2PX -0.02127 -0.02158 -0.04405 0.01674 -0.00709 159 2PY -0.02254 0.03412 -0.02090 -0.03963 -0.02941 160 2PZ 0.02161 0.00568 0.02630 -0.02192 0.00587 161 3S -0.05097 -0.02190 0.00023 0.00520 -0.02626 162 3PX -0.01988 -0.01581 -0.01856 0.00883 -0.00677 163 3PY 0.00020 0.03202 -0.00725 -0.01765 -0.00108 164 3PZ 0.01885 -0.00077 0.01386 -0.00115 0.00844 165 4XX -0.00089 0.00564 0.00382 -0.00103 -0.00005 166 4YY 0.00446 -0.00533 -0.00344 0.00579 0.00224 167 4ZZ -0.00146 0.00174 -0.00036 -0.00514 -0.00120 168 4XY -0.00156 -0.00146 -0.00166 -0.00289 -0.00288 169 4XZ -0.00041 -0.00140 0.00236 0.00085 -0.00036 170 4YZ 0.00268 0.00048 -0.00054 -0.00002 0.00268 171 21 H 1S -0.00528 0.01437 0.02292 -0.00379 -0.00328 172 2S 0.00442 0.01377 0.02129 -0.00015 0.00390 173 22 H 1S -0.00283 0.00367 0.00498 -0.01973 -0.00607 174 2S 0.00450 0.01413 -0.00271 -0.02998 -0.00344 175 23 O 1S -0.00016 0.00570 -0.02013 -0.00377 -0.00832 176 2S -0.01048 -0.01058 0.04194 0.00685 0.01304 177 2PX -0.04424 -0.00066 -0.01878 -0.01040 -0.02597 178 2PY 0.06765 0.01252 0.11829 0.01517 0.08090 179 2PZ 0.03214 -0.01060 0.01422 0.00932 0.02098 180 3S 0.03121 -0.04339 0.07340 0.02169 0.04679 181 3PX -0.03125 -0.00452 -0.01435 -0.00894 -0.01639 182 3PY 0.05469 0.01163 0.08300 0.00917 0.05766 183 3PZ 0.02610 -0.00993 0.01082 0.00764 0.01645 184 4XX -0.00324 0.00109 0.00009 -0.00040 -0.00208 185 4YY -0.00339 0.00065 -0.00589 -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 41 42 43 44 45 41 3PZ 0.06756 42 4XX 0.00410 0.00327 43 4YY -0.00019 -0.00090 0.00176 44 4ZZ -0.00459 -0.00125 -0.00035 0.00208 45 4XY -0.00072 0.00039 -0.00001 -0.00015 0.00123 46 4XZ -0.00033 -0.00043 0.00026 -0.00017 -0.00053 47 4YZ -0.00487 -0.00056 -0.00024 0.00055 -0.00016 48 5 H 1S -0.09120 -0.01263 -0.00493 0.01467 -0.00038 49 2S -0.07288 -0.01157 -0.00354 0.01505 -0.00009 50 6 H 1S -0.00877 -0.00087 0.00645 -0.00230 -0.00482 51 2S -0.01396 -0.00235 0.00789 -0.00337 -0.00234 52 7 C 1S 0.00813 0.00028 0.00033 -0.00174 -0.00020 53 2S -0.00791 -0.00100 -0.00097 0.00291 0.00058 54 2PX 0.01469 -0.00014 0.00051 -0.00136 -0.00010 55 2PY 0.00300 0.00018 0.00134 -0.00187 -0.00099 56 2PZ -0.00001 0.00336 0.00290 -0.00925 -0.00219 57 3S -0.01207 -0.00153 -0.00374 0.00568 -0.00038 58 3PX 0.00277 -0.00076 0.00054 -0.00013 0.00024 59 3PY 0.00625 -0.00070 0.00057 -0.00028 -0.00053 60 3PZ 0.00494 0.00521 0.00124 -0.00784 -0.00125 61 4XX -0.00030 0.00008 0.00006 -0.00023 0.00003 62 4YY -0.00103 -0.00011 0.00030 -0.00009 -0.00009 63 4ZZ 0.00163 0.00018 -0.00026 0.00008 -0.00004 64 4XY -0.00049 0.00000 -0.00005 0.00007 0.00002 65 4XZ 0.00324 -0.00008 -0.00006 -0.00019 -0.00019 66 4YZ 0.00044 -0.00019 0.00012 0.00024 -0.00006 67 8 H 1S -0.01589 0.00075 -0.00022 -0.00008 0.00038 68 2S -0.02000 -0.00173 0.00112 0.00128 0.00133 69 9 H 1S 0.00971 0.00084 0.00008 -0.00263 -0.00073 70 2S 0.01940 0.00041 0.00006 -0.00284 -0.00113 71 10 C 1S 0.00293 0.00000 -0.00008 -0.00038 0.00011 72 2S -0.01049 0.00017 0.00018 0.00065 -0.00029 73 2PX -0.00668 0.00052 0.00036 -0.00084 0.00047 74 2PY -0.00080 0.00119 -0.00176 0.00047 0.00056 75 2PZ 0.02356 -0.00061 0.00112 -0.00083 0.00043 76 3S -0.01628 0.00095 0.00022 0.00127 -0.00073 77 3PX -0.00178 0.00046 0.00000 -0.00055 0.00006 78 3PY 0.00084 0.00077 -0.00176 0.00077 0.00053 79 3PZ 0.01079 -0.00142 0.00121 -0.00028 0.00063 80 4XX 0.00105 -0.00002 0.00003 -0.00003 -0.00001 81 4YY -0.00018 -0.00002 0.00001 -0.00003 -0.00006 82 4ZZ -0.00033 0.00008 -0.00003 -0.00005 0.00011 83 4XY -0.00072 0.00002 0.00003 -0.00003 0.00000 84 4XZ -0.00007 0.00003 0.00004 -0.00007 0.00016 85 4YZ 0.00066 -0.00009 -0.00007 0.00024 0.00015 86 11 H 1S 0.00826 -0.00018 -0.00032 0.00072 -0.00023 87 2S 0.01307 0.00015 -0.00053 0.00015 -0.00050 88 12 H 1S 0.00027 0.00035 0.00016 -0.00003 0.00094 89 2S 0.00214 0.00024 0.00007 0.00005 0.00144 90 13 C 1S 0.00156 -0.00213 0.00031 0.00035 -0.00040 91 2S -0.00810 0.00447 -0.00125 -0.00152 0.00096 92 2PX 0.03152 -0.01151 0.00414 0.00456 -0.00142 93 2PY -0.01145 -0.00425 0.00161 0.00060 -0.00092 94 2PZ -0.00386 -0.00015 0.00133 0.00092 0.00156 95 3S -0.00408 -0.00037 -0.00046 0.00214 0.00183 96 3PX 0.01377 -0.00288 0.00097 0.00047 -0.00107 97 3PY 0.00457 -0.00191 -0.00002 0.00049 -0.00141 98 3PZ 0.00463 -0.00246 0.00153 0.00153 0.00087 99 4XX 0.00216 0.00021 -0.00023 -0.00015 -0.00016 100 4YY -0.00041 -0.00022 0.00028 0.00001 -0.00009 101 4ZZ -0.00034 -0.00020 -0.00003 0.00031 0.00009 102 4XY -0.00128 0.00027 0.00006 -0.00019 -0.00011 103 4XZ -0.00036 -0.00018 0.00014 -0.00014 -0.00012 104 4YZ 0.00174 -0.00021 0.00000 0.00004 -0.00011 105 14 H 1S 0.02012 -0.00208 0.00007 0.00131 -0.00028 106 2S 0.02362 -0.00309 -0.00002 0.00183 -0.00070 107 15 C 1S -0.00315 -0.00028 -0.00039 -0.00015 -0.00092 108 2S -0.00651 0.00028 0.00037 0.00042 0.00181 109 2PX 0.00671 -0.00069 -0.00094 0.00012 -0.00516 110 2PY 0.00399 -0.00026 -0.00091 -0.00021 -0.00361 111 2PZ -0.02175 0.00041 -0.00099 -0.00068 -0.00350 112 3S -0.00776 -0.00084 0.00025 0.00101 0.00218 113 3PX 0.01143 -0.00057 0.00079 -0.00107 -0.00239 114 3PY -0.00276 -0.00030 -0.00025 0.00037 -0.00197 115 3PZ -0.01077 -0.00071 0.00068 -0.00089 -0.00148 116 4XX 0.00140 -0.00011 0.00014 0.00007 -0.00003 117 4YY 0.00005 -0.00019 0.00013 -0.00019 -0.00019 118 4ZZ -0.00130 0.00017 -0.00012 0.00012 0.00005 119 4XY 0.00039 -0.00020 0.00033 -0.00022 0.00014 120 4XZ 0.00021 -0.00005 0.00021 -0.00007 0.00016 121 4YZ 0.00053 -0.00011 0.00022 -0.00018 0.00013 122 16 H 1S 0.00029 -0.00081 0.00038 -0.00062 -0.00173 123 2S 0.00315 -0.00115 0.00127 -0.00179 -0.00165 124 17 C 1S 0.00414 0.00017 -0.00014 -0.00016 0.00002 125 2S -0.00345 -0.00055 0.00042 0.00031 -0.00050 126 2PX 0.00372 -0.00210 0.00138 -0.00027 -0.00068 127 2PY 0.01526 0.00173 -0.00155 0.00047 -0.00005 128 2PZ 0.01512 -0.00293 0.00187 0.00038 -0.00192 129 3S -0.01478 0.00011 0.00034 0.00056 -0.00082 130 3PX 0.00792 -0.00231 0.00179 -0.00013 -0.00027 131 3PY 0.01007 -0.00022 -0.00101 0.00094 -0.00043 132 3PZ 0.01042 -0.00138 0.00103 -0.00028 -0.00144 133 4XX 0.00057 -0.00001 0.00003 0.00001 0.00020 134 4YY -0.00014 0.00010 -0.00005 -0.00007 -0.00006 135 4ZZ 0.00000 -0.00002 -0.00003 0.00006 -0.00008 136 4XY -0.00143 0.00042 -0.00016 -0.00019 0.00012 137 4XZ 0.00025 -0.00008 0.00008 -0.00003 0.00002 138 4YZ 0.00000 0.00001 -0.00003 -0.00006 -0.00013 139 18 H 1S -0.00131 0.00114 -0.00053 -0.00027 0.00053 140 2S -0.00542 0.00260 -0.00101 -0.00091 0.00128 141 19 O 1S 0.00877 -0.00553 0.00117 0.00184 -0.00450 142 2S -0.01995 0.01374 -0.00263 -0.00364 0.01012 143 2PX 0.06033 0.00367 -0.00924 0.00423 0.00978 144 2PY 0.01464 0.01348 -0.01439 0.00035 -0.01401 145 2PZ 0.00524 -0.03032 0.00563 0.02320 -0.00652 146 3S -0.03123 0.01423 0.00161 -0.00646 0.01517 147 3PX 0.03045 0.00021 -0.00568 0.00488 0.00498 148 3PY 0.01172 0.01023 -0.01025 -0.00026 -0.00836 149 3PZ 0.00133 -0.02115 0.00380 0.01634 -0.00286 150 4XX 0.00317 -0.00007 -0.00039 0.00015 0.00022 151 4YY 0.00119 0.00069 -0.00066 -0.00003 -0.00104 152 4ZZ -0.00273 -0.00054 0.00008 0.00046 -0.00002 153 4XY 0.00287 0.00018 -0.00026 -0.00015 0.00016 154 4XZ 0.00278 -0.00034 0.00022 0.00012 -0.00025 155 4YZ 0.00033 -0.00089 -0.00003 0.00097 -0.00024 156 20 C 1S 0.00211 0.00017 0.00092 -0.00124 0.00185 157 2S -0.00007 -0.00007 -0.00266 0.00265 -0.00430 158 2PX -0.01195 0.00311 -0.00374 0.00300 -0.00533 159 2PY 0.01698 0.00251 0.00181 -0.00469 0.00818 160 2PZ -0.00328 -0.00103 0.00295 -0.00265 0.00532 161 3S -0.00166 -0.00241 -0.00271 0.00377 -0.00415 162 3PX -0.00518 -0.00020 -0.00189 0.00278 -0.00250 163 3PY 0.00961 0.00416 -0.00069 -0.00305 0.00302 164 3PZ 0.00054 -0.00255 0.00147 0.00095 0.00197 165 4XX 0.00382 -0.00029 -0.00010 0.00023 -0.00002 166 4YY -0.00268 -0.00051 0.00025 0.00048 0.00000 167 4ZZ -0.00071 0.00101 -0.00008 -0.00091 0.00017 168 4XY 0.00042 0.00002 0.00038 -0.00046 0.00021 169 4XZ -0.00023 -0.00057 0.00024 0.00019 0.00032 170 4YZ -0.00115 0.00090 -0.00034 -0.00039 -0.00043 171 21 H 1S 0.01335 -0.00268 0.00043 0.00086 0.00053 172 2S 0.01394 -0.00381 0.00078 0.00209 0.00115 173 22 H 1S -0.00408 0.00243 0.00019 -0.00279 0.00124 174 2S -0.00607 0.00637 0.00053 -0.00674 0.00215 175 23 O 1S -0.00112 0.00008 -0.00083 -0.00040 -0.00006 176 2S 0.00407 -0.00012 0.00118 0.00099 0.00010 177 2PX 0.01895 -0.00082 0.00142 0.00151 -0.00662 178 2PY -0.01023 0.00219 -0.00255 -0.00068 0.00355 179 2PZ 0.00293 -0.00075 -0.00145 0.00193 0.00196 180 3S -0.00961 -0.00318 0.00229 0.00280 0.00174 181 3PX 0.01130 0.00005 0.00021 0.00107 -0.00409 182 3PY -0.00624 0.00172 -0.00178 -0.00105 0.00198 183 3PZ 0.00109 -0.00099 -0.00041 0.00148 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 -0.00111 0.00028 -0.00047 0.00023 0.00030 188 4XZ -0.00032 -0.00002 -0.00023 0.00014 -0.00002 189 4YZ -0.00025 -0.00005 0.00023 -0.00025 -0.00008 46 47 48 49 50 46 4XZ 0.00184 47 4YZ 0.00025 0.00109 48 5 H 1S 0.00068 0.01125 0.21989 49 2S -0.00090 0.00925 0.17353 0.15947 50 6 H 1S -0.00048 -0.00348 -0.01625 -0.01816 0.21653 51 2S -0.00196 -0.00269 -0.01972 -0.02178 0.17485 52 7 C 1S -0.00070 -0.00025 -0.00600 -0.00777 0.00905 53 2S 0.00165 0.00067 0.01196 0.01903 -0.01885 54 2PX -0.00056 -0.00069 -0.00275 -0.00939 -0.00264 55 2PY -0.00162 0.00003 -0.00888 -0.01174 0.02740 56 2PZ -0.00530 -0.00080 -0.03137 -0.06153 0.02318 57 3S 0.00066 0.00186 0.03334 0.04289 -0.05101 58 3PX -0.00006 0.00005 0.00590 0.00156 -0.00128 59 3PY -0.00126 -0.00045 -0.00641 -0.00689 0.00646 60 3PZ -0.00037 -0.00104 -0.03737 -0.05545 0.01889 61 4XX -0.00024 0.00001 -0.00053 -0.00153 -0.00157 62 4YY -0.00015 -0.00004 -0.00005 -0.00012 0.00632 63 4ZZ 0.00045 -0.00005 -0.00062 -0.00025 -0.00193 64 4XY 0.00003 0.00003 0.00023 0.00054 -0.00041 65 4XZ 0.00014 -0.00021 -0.00235 -0.00294 -0.00016 66 4YZ 0.00014 -0.00006 0.00087 0.00167 0.00542 67 8 H 1S -0.00084 0.00075 0.00312 0.00169 -0.01146 68 2S -0.00267 0.00090 0.01386 0.01331 -0.00984 69 9 H 1S -0.00066 -0.00074 -0.01084 -0.02248 -0.01321 70 2S -0.00050 -0.00138 -0.01867 -0.03071 -0.01280 71 10 C 1S 0.00041 0.00002 -0.00104 -0.00220 -0.00711 72 2S -0.00083 -0.00045 0.00056 0.00127 0.01431 73 2PX -0.00049 0.00026 -0.00103 0.00229 0.00058 74 2PY 0.00102 -0.00073 -0.00087 -0.00207 -0.03514 75 2PZ 0.00099 0.00081 -0.00035 -0.00011 -0.00466 76 3S -0.00298 -0.00126 0.00539 0.01110 0.04569 77 3PX -0.00005 -0.00020 -0.00256 -0.00268 0.00112 78 3PY 0.00056 -0.00042 -0.00101 0.00120 -0.03551 79 3PZ 0.00103 0.00108 0.00226 0.00323 -0.00209 80 4XX 0.00008 0.00000 -0.00009 -0.00031 -0.00066 81 4YY 0.00006 -0.00004 -0.00029 -0.00029 -0.00006 82 4ZZ -0.00003 0.00008 0.00013 0.00014 -0.00022 83 4XY 0.00001 0.00002 -0.00015 0.00013 0.00022 84 4XZ -0.00005 0.00018 0.00020 0.00096 0.00001 85 4YZ 0.00019 0.00011 0.00107 0.00208 -0.00183 86 11 H 1S 0.00082 -0.00045 0.00044 -0.00208 -0.00644 87 2S 0.00168 -0.00088 -0.00364 -0.01009 -0.01117 88 12 H 1S 0.00014 0.00067 0.00220 0.00647 -0.00594 89 2S 0.00071 0.00152 0.00501 0.00954 -0.01247 90 13 C 1S 0.00116 0.00003 0.00187 0.00089 0.00911 91 2S -0.00243 0.00016 -0.00540 -0.00406 -0.01805 92 2PX 0.00354 -0.00011 0.01392 0.00961 0.01758 93 2PY 0.00090 -0.00092 0.00129 -0.00844 0.03300 94 2PZ 0.00047 0.00227 0.01523 0.00003 -0.00976 95 3S -0.00314 -0.00037 0.00533 0.01673 -0.06395 96 3PX 0.00254 0.00058 0.00467 -0.00649 0.01667 97 3PY 0.00319 -0.00013 -0.00008 -0.00407 -0.00171 98 3PZ 0.00059 0.00134 0.01323 0.00322 -0.00933 99 4XX 0.00045 -0.00003 -0.00127 -0.00173 -0.00300 100 4YY -0.00021 -0.00011 -0.00017 -0.00021 0.00652 101 4ZZ -0.00007 0.00008 0.00185 0.00241 -0.00047 102 4XY -0.00001 -0.00002 -0.00038 -0.00133 0.00497 103 4XZ 0.00000 -0.00001 0.00000 -0.00108 0.00185 104 4YZ 0.00023 0.00002 -0.00001 -0.00112 -0.00252 105 14 H 1S 0.00109 -0.00019 -0.00027 0.00557 -0.02074 106 2S 0.00284 -0.00023 0.00066 0.00606 -0.02429 107 15 C 1S 0.00018 -0.00098 -0.00390 -0.00588 -0.00252 108 2S -0.00102 0.00181 0.01020 0.01164 0.00886 109 2PX 0.00080 -0.00513 -0.01892 -0.02751 -0.00053 110 2PY 0.00074 -0.00242 -0.00947 -0.01796 -0.00773 111 2PZ -0.00025 -0.00294 -0.01541 -0.02660 0.00087 112 3S 0.00212 0.00387 0.02247 0.02263 -0.00044 113 3PX 0.00065 -0.00286 -0.02125 -0.02210 -0.00123 114 3PY -0.00207 -0.00156 0.00155 -0.00263 0.01350 115 3PZ -0.00016 -0.00176 -0.01136 -0.01685 0.00174 116 4XX 0.00003 0.00019 0.00121 0.00121 0.00032 117 4YY 0.00009 -0.00009 -0.00140 -0.00219 0.00028 118 4ZZ -0.00021 -0.00020 0.00027 0.00082 0.00029 119 4XY 0.00007 0.00016 -0.00077 -0.00045 0.00008 120 4XZ 0.00006 0.00010 0.00032 0.00011 0.00000 121 4YZ 0.00004 0.00005 -0.00055 -0.00043 -0.00015 122 16 H 1S 0.00046 -0.00095 -0.00660 -0.01243 0.00079 123 2S 0.00146 -0.00135 -0.01778 -0.02365 -0.00143 124 17 C 1S 0.00045 0.00028 -0.00019 0.00091 -0.00791 125 2S -0.00054 -0.00057 0.00004 -0.00174 0.01668 126 2PX 0.00222 0.00082 -0.00120 -0.01303 -0.00139 127 2PY 0.00087 0.00057 0.00139 0.00765 -0.02922 128 2PZ 0.00297 0.00009 0.00246 -0.02104 0.00042 129 3S -0.00423 -0.00109 0.00733 0.00272 0.05712 130 3PX 0.00260 0.00044 -0.00275 -0.00878 -0.00345 131 3PY 0.00164 0.00008 0.00182 0.00463 -0.03048 132 3PZ 0.00201 0.00038 0.00162 -0.01679 0.00147 133 4XX 0.00004 0.00018 0.00073 0.00113 -0.00069 134 4YY -0.00003 -0.00004 -0.00052 -0.00076 -0.00105 135 4ZZ 0.00000 -0.00006 0.00005 0.00010 -0.00035 136 4XY -0.00013 0.00006 -0.00059 -0.00032 -0.00167 137 4XZ 0.00005 0.00000 0.00000 -0.00007 0.00021 138 4YZ -0.00003 -0.00017 -0.00094 -0.00048 0.00090 139 18 H 1S 0.00003 0.00074 -0.00010 0.00153 -0.00969 140 2S -0.00064 0.00120 -0.00038 0.00092 -0.01612 141 19 O 1S 0.00435 0.00225 0.01288 0.01237 0.00173 142 2S -0.00986 -0.00502 -0.02834 -0.02649 -0.00387 143 2PX -0.02506 -0.00664 0.00188 0.00351 -0.01225 144 2PY -0.00705 0.00718 0.00785 0.00253 0.00622 145 2PZ -0.00992 -0.00119 0.06188 0.11373 -0.00347 146 3S -0.01117 -0.00911 -0.06338 -0.05235 -0.00391 147 3PX -0.01681 -0.00361 0.01097 0.01800 -0.00943 148 3PY -0.00538 0.00415 0.00296 -0.00267 0.00471 149 3PZ -0.00851 -0.00107 0.05184 0.08427 -0.00060 150 4XX -0.00026 -0.00021 0.00134 -0.00028 -0.00108 151 4YY -0.00015 0.00053 -0.00009 0.00015 0.00133 152 4ZZ 0.00044 0.00039 0.00574 0.00507 -0.00012 153 4XY -0.00109 -0.00017 -0.00161 -0.00204 -0.00001 154 4XZ 0.00006 -0.00024 -0.00437 -0.00187 0.00011 155 4YZ -0.00038 -0.00003 0.00254 0.00463 -0.00089 156 20 C 1S -0.00036 -0.00091 -0.00577 -0.00704 0.00064 157 2S 0.00044 0.00217 0.01512 0.01827 -0.00240 158 2PX -0.00158 0.00304 0.01461 0.02300 0.00001 159 2PY -0.00071 -0.00455 -0.02673 -0.03061 -0.00452 160 2PZ 0.00160 -0.00174 -0.01268 -0.02592 0.00356 161 3S 0.00211 0.00226 0.02640 0.02670 -0.00499 162 3PX -0.00098 0.00124 0.01345 0.01879 -0.00117 163 3PY -0.00166 -0.00236 -0.02406 -0.02610 0.00095 164 3PZ -0.00217 -0.00121 0.00037 0.00072 0.00149 165 4XX -0.00085 -0.00014 -0.00025 0.00097 -0.00052 166 4YY 0.00008 -0.00007 0.00110 0.00230 0.00027 167 4ZZ 0.00065 0.00015 -0.00231 -0.00472 0.00021 168 4XY 0.00075 -0.00005 -0.00088 -0.00150 -0.00018 169 4XZ 0.00026 -0.00016 0.00082 0.00040 -0.00032 170 4YZ 0.00027 0.00022 -0.00172 -0.00243 0.00056 171 21 H 1S -0.00149 -0.00099 0.00137 0.00357 -0.00241 172 2S -0.00397 -0.00166 0.00247 0.00910 -0.00182 173 22 H 1S 0.00267 0.00045 -0.00829 -0.01914 0.00141 174 2S 0.00534 0.00056 -0.02410 -0.04093 0.00338 175 23 O 1S -0.00018 -0.00022 -0.00247 -0.00303 0.00023 176 2S 0.00061 0.00044 0.00624 0.00759 -0.00173 177 2PX 0.00035 0.00337 0.01371 0.02916 -0.00821 178 2PY -0.00113 -0.00160 -0.01142 -0.03214 0.01124 179 2PZ -0.00268 -0.00186 -0.00285 0.00217 0.00548 180 3S 0.00095 0.00043 0.01727 0.01877 -0.00084 181 3PX 0.00047 0.00176 0.00897 0.01923 -0.00684 182 3PY -0.00071 -0.00107 -0.01083 -0.02633 0.01032 183 3PZ -0.00164 -0.00153 -0.00132 0.00170 0.00472 184 4XX -0.00001 0.00010 0.00063 0.00104 -0.00054 185 4YY -0.00003 0.00018 0.00033 0.00127 -0.00041 186 4ZZ 0.00014 -0.00027 -0.00109 -0.00201 -0.00047 187 4XY 0.00001 -0.00014 0.00104 0.00029 -0.00056 188 4XZ -0.00005 0.00020 0.00106 0.00123 0.00013 189 4YZ 0.00008 0.00003 -0.00066 -0.00110 0.00041 51 52 53 54 55 51 2S 0.16180 52 7 C 1S 0.00944 2.05155 53 2S -0.01914 -0.05383 0.30572 54 2PX -0.00496 0.00043 0.00106 0.40965 55 2PY 0.05411 0.00160 -0.00041 0.00170 0.38291 56 2PZ 0.04900 -0.00261 0.00176 0.00136 -0.00801 57 3S -0.04966 -0.18855 0.28824 -0.00663 0.00282 58 3PX -0.00130 0.00166 -0.00192 0.18811 0.00120 59 3PY 0.01726 -0.00064 -0.00364 -0.00115 0.17407 60 3PZ 0.02804 0.00102 0.00384 -0.00385 -0.00581 61 4XX -0.00085 -0.01794 0.00038 -0.00327 -0.01098 62 4YY 0.00698 -0.01537 -0.00533 0.00015 0.01585 63 4ZZ -0.00444 -0.01604 -0.00390 0.00311 -0.00872 64 4XY -0.00028 -0.00008 0.00005 -0.01495 -0.00030 65 4XZ -0.00004 -0.00035 0.00090 0.01927 -0.00015 66 4YZ 0.00294 0.00167 -0.00333 -0.00023 0.00117 67 8 H 1S -0.00787 -0.05267 0.10064 -0.22672 -0.09071 68 2S -0.00373 -0.00507 0.01755 -0.19654 -0.07463 69 9 H 1S -0.01061 -0.05317 0.10376 0.21055 -0.08908 70 2S -0.00999 -0.00801 0.02480 0.18926 -0.07539 71 10 C 1S -0.00855 0.01088 -0.02058 -0.00132 -0.06318 72 2S 0.01869 -0.02058 0.03252 0.00278 0.12870 73 2PX 0.00095 -0.00133 0.00280 0.00097 -0.00070 74 2PY -0.05847 0.06317 -0.12869 0.00076 -0.31710 75 2PZ -0.02137 0.00453 -0.00834 -0.00481 0.00378 76 3S 0.04456 0.00406 0.01151 0.00813 0.13050 77 3PX 0.00150 -0.00001 0.00053 -0.00335 -0.00073 78 3PY -0.04543 0.01316 -0.03922 -0.00003 -0.14849 79 3PZ -0.00737 0.00411 -0.00928 -0.00232 0.00264 80 4XX -0.00195 0.00239 -0.00552 -0.00024 -0.00751 81 4YY 0.00054 -0.00699 0.01206 0.00028 0.00857 82 4ZZ -0.00009 0.00207 -0.00487 -0.00009 -0.00851 83 4XY 0.00030 -0.00008 0.00018 -0.01175 0.00012 84 4XZ -0.00009 -0.00017 0.00036 -0.00027 0.00014 85 4YZ -0.00263 0.00029 -0.00021 -0.00023 0.00039 86 11 H 1S -0.01570 0.00920 -0.02201 0.01966 -0.02863 87 2S -0.02054 0.01137 -0.02337 0.03804 -0.05212 88 12 H 1S -0.01563 0.00763 -0.01868 -0.01963 -0.02850 89 2S -0.02183 0.00916 -0.01962 -0.03897 -0.05290 90 13 C 1S 0.00921 -0.00289 0.00454 0.00707 -0.00106 91 2S -0.01746 0.00498 -0.01389 -0.01963 0.00354 92 2PX 0.02834 -0.00430 0.01181 0.01282 -0.00215 93 2PY 0.06007 -0.00188 0.00465 0.00866 0.00164 94 2PZ -0.01610 0.01066 -0.02718 -0.01204 0.00291 95 3S -0.05661 0.00864 -0.00552 -0.02703 -0.00569 96 3PX 0.01749 -0.00346 0.00074 0.01241 0.00631 97 3PY 0.00270 -0.00140 0.00975 0.02069 0.00099 98 3PZ -0.01034 0.01151 -0.02233 -0.01261 0.00350 99 4XX -0.00463 -0.00016 -0.00049 -0.00068 -0.00060 100 4YY 0.00678 0.00035 -0.00117 -0.00135 0.00073 101 4ZZ -0.00090 -0.00140 0.00255 0.00302 -0.00082 102 4XY 0.00317 0.00072 -0.00164 -0.00093 0.00169 103 4XZ 0.00308 0.00063 -0.00163 -0.00050 0.00118 104 4YZ -0.00153 0.00070 -0.00117 -0.00101 0.00121 105 14 H 1S -0.02239 -0.00266 0.00743 0.00053 -0.00572 106 2S -0.02595 -0.00336 0.01165 0.01266 -0.01109 107 15 C 1S -0.00293 -0.00216 0.00471 -0.00004 0.00889 108 2S 0.01471 0.00481 -0.01076 -0.00055 -0.02553 109 2PX -0.00340 -0.00156 0.00387 -0.00078 0.00254 110 2PY -0.02154 -0.00949 0.01889 0.00062 0.03580 111 2PZ 0.00770 0.00506 -0.01631 -0.00006 -0.03487 112 3S 0.00969 0.00511 -0.00566 0.00479 -0.02478 113 3PX -0.00244 -0.00038 -0.00035 -0.01629 0.00428 114 3PY 0.00507 -0.00535 0.00842 -0.00119 0.01376 115 3PZ 0.00617 0.00370 -0.00952 -0.00441 -0.03364 116 4XX -0.00038 0.00060 -0.00136 -0.00077 -0.00206 117 4YY 0.00101 -0.00138 0.00291 0.00006 0.00722 118 4ZZ -0.00028 0.00011 -0.00059 0.00064 -0.00346 119 4XY 0.00025 -0.00012 0.00036 -0.00006 0.00064 120 4XZ 0.00002 0.00030 -0.00068 -0.00105 0.00032 121 4YZ -0.00019 0.00115 -0.00203 0.00002 -0.00751 122 16 H 1S -0.00143 -0.00711 0.01431 0.00058 0.03514 123 2S 0.00070 -0.00855 0.01869 0.00094 0.05849 124 17 C 1S -0.01080 -0.00193 0.00376 0.00121 0.00363 125 2S 0.02235 0.00375 -0.00608 -0.00331 -0.00793 126 2PX -0.00877 0.00201 -0.00743 -0.00821 0.01998 127 2PY -0.05350 -0.00190 0.00447 0.00493 -0.00791 128 2PZ 0.00560 0.01491 -0.03351 -0.02147 0.00084 129 3S 0.05663 0.00400 -0.01696 -0.00256 -0.01670 130 3PX -0.00384 0.00343 -0.00507 -0.01133 0.01424 131 3PY -0.03859 -0.00185 0.00849 0.01113 -0.00552 132 3PZ 0.00249 0.01079 -0.02582 -0.01693 0.00342 133 4XX -0.00115 0.00015 -0.00022 -0.00001 -0.00143 134 4YY -0.00100 -0.00015 0.00033 -0.00051 0.00129 135 4ZZ -0.00063 -0.00040 0.00071 0.00077 0.00018 136 4XY -0.00207 0.00000 -0.00032 -0.00050 -0.00026 137 4XZ 0.00024 -0.00005 0.00021 -0.00028 0.00068 138 4YZ 0.00121 -0.00026 0.00085 0.00041 -0.00119 139 18 H 1S -0.02008 -0.00052 0.00024 -0.00053 0.00102 140 2S -0.02473 0.00036 -0.00339 -0.00507 0.00046 141 19 O 1S -0.00536 -0.00089 0.00146 -0.00331 -0.00156 142 2S 0.01049 0.00251 -0.00312 0.00766 0.00460 143 2PX -0.01368 0.00533 -0.01802 0.01419 0.00640 144 2PY -0.02069 -0.00061 -0.00335 -0.00531 -0.00528 145 2PZ -0.00453 0.00338 -0.01452 0.02280 0.00647 146 3S 0.02445 0.00123 -0.00707 0.01444 0.00365 147 3PX -0.00966 0.00237 -0.01234 0.00780 0.00288 148 3PY -0.01333 -0.00003 -0.00388 0.00070 -0.00370 149 3PZ 0.00005 0.00165 -0.00911 0.01487 0.00552 150 4XX -0.00164 0.00033 -0.00067 0.00070 0.00066 151 4YY -0.00060 0.00018 -0.00021 0.00039 0.00043 152 4ZZ -0.00035 -0.00011 0.00095 -0.00094 -0.00011 153 4XY 0.00025 0.00017 -0.00077 0.00033 0.00055 154 4XZ -0.00021 -0.00019 0.00012 -0.00131 -0.00022 155 4YZ -0.00122 0.00019 -0.00072 0.00138 0.00038 156 20 C 1S 0.00332 -0.00074 0.00129 -0.00418 0.00049 157 2S -0.01046 0.00118 -0.00375 0.01045 -0.00113 158 2PX -0.00852 0.00117 -0.00390 0.00754 -0.00264 159 2PY 0.00244 0.00041 0.00066 -0.00392 0.00084 160 2PZ 0.01286 0.00389 -0.00602 0.02078 0.00457 161 3S -0.01431 0.00364 -0.00358 0.01715 -0.00369 162 3PX -0.00575 0.00009 0.00155 -0.00548 0.00216 163 3PY 0.00216 0.00153 -0.00207 0.00330 0.00153 164 3PZ 0.00522 0.00251 -0.00398 0.01858 0.00429 165 4XX -0.00102 -0.00042 0.00010 -0.00104 0.00067 166 4YY 0.00088 -0.00017 0.00024 -0.00038 0.00004 167 4ZZ 0.00052 0.00019 -0.00017 0.00064 -0.00028 168 4XY -0.00008 -0.00011 0.00063 -0.00002 -0.00014 169 4XZ 0.00008 -0.00012 0.00015 -0.00060 0.00007 170 4YZ -0.00018 -0.00021 0.00050 -0.00032 -0.00014 171 21 H 1S -0.00316 -0.00115 0.00154 -0.00511 0.00147 172 2S -0.00135 -0.00179 0.00304 -0.01081 0.00524 173 22 H 1S 0.00382 0.00274 -0.00439 0.00948 -0.00109 174 2S 0.00857 0.00002 0.00042 -0.00927 -0.00045 175 23 O 1S -0.00073 0.00053 -0.00106 -0.00043 0.00004 176 2S -0.00010 -0.00049 0.00167 0.00009 0.00152 177 2PX -0.02364 -0.00320 0.00557 0.00151 -0.00223 178 2PY 0.01716 0.00001 0.00025 -0.00399 0.00512 179 2PZ 0.00029 -0.00303 0.00629 -0.00776 0.00069 180 3S 0.00635 -0.00550 0.00937 0.00566 -0.00632 181 3PX -0.01802 -0.00342 0.00707 0.00285 -0.00406 182 3PY 0.01452 0.00101 -0.00042 -0.00460 0.00451 183 3PZ 0.00019 -0.00317 0.00533 -0.00719 0.00219 184 4XX -0.00076 0.00039 -0.00010 -0.00077 0.00028 185 4YY -0.00096 0.00026 -0.00023 0.00004 0.00061 186 4ZZ -0.00062 0.00036 -0.00016 -0.00020 0.00068 187 4XY -0.00056 0.00008 -0.00013 -0.00018 -0.00013 188 4XZ 0.00008 0.00001 0.00003 -0.00023 -0.00022 189 4YZ 0.00090 0.00017 -0.00012 -0.00002 -0.00009 56 57 58 59 60 56 2PZ 0.38424 57 3S -0.03076 0.30987 58 3PX -0.00048 -0.00640 0.08762 59 3PY -0.00453 0.00145 0.00020 0.08595 60 3PZ 0.18409 -0.01827 -0.00320 -0.00564 0.09998 61 4XX 0.01530 0.00049 -0.00152 -0.00464 0.00716 62 4YY -0.00028 -0.00475 0.00009 0.00631 -0.00052 63 4ZZ -0.01051 -0.00207 0.00140 -0.00346 -0.00430 64 4XY -0.00018 0.00052 -0.00695 -0.00001 0.00002 65 4XZ 0.00277 0.00084 0.00862 -0.00048 0.00123 66 4YZ -0.01100 -0.00288 0.00000 0.00097 -0.00556 67 8 H 1S 0.10896 0.09095 -0.10499 -0.04037 0.05528 68 2S 0.09762 0.00713 -0.08841 -0.02804 0.04188 69 9 H 1S 0.13721 0.08501 0.09507 -0.04345 0.06571 70 2S 0.12318 0.00800 0.08584 -0.03550 0.05773 71 10 C 1S 0.00449 0.00407 -0.00001 -0.01316 0.00410 72 2S -0.00826 0.01151 0.00052 0.03922 -0.00926 73 2PX -0.00481 0.00815 -0.00336 0.00005 -0.00232 74 2PY -0.00398 -0.13049 0.00075 -0.14850 -0.00273 75 2PZ 0.01514 -0.00973 -0.00057 0.01760 -0.00378 76 3S -0.00964 -0.00752 0.00263 0.03402 -0.01211 77 3PX -0.00057 0.00264 -0.00354 -0.00001 0.00090 78 3PY -0.01770 -0.03401 0.00002 -0.06770 -0.01005 79 3PZ -0.00379 -0.01213 0.00090 0.01001 -0.00874 80 4XX 0.00089 -0.00619 -0.00001 -0.00312 -0.00002 81 4YY 0.00021 0.01327 0.00004 0.00466 0.00041 82 4ZZ 0.00150 -0.00556 -0.00010 -0.00452 0.00108 83 4XY -0.00041 0.00071 -0.00557 0.00014 -0.00004 84 4XZ -0.00082 0.00085 -0.00014 0.00004 -0.00053 85 4YZ -0.01056 -0.00036 -0.00005 -0.00003 -0.00543 86 11 H 1S -0.00452 -0.03486 0.01108 -0.01705 -0.00688 87 2S -0.00372 -0.03279 0.01811 -0.02387 -0.00115 88 12 H 1S -0.01333 -0.02418 -0.01020 -0.01558 -0.01210 89 2S -0.01553 -0.02155 -0.01829 -0.02211 -0.01043 90 13 C 1S -0.00893 0.01138 0.00703 -0.00125 -0.00879 91 2S 0.02428 -0.01697 -0.01002 0.00672 0.01582 92 2PX -0.03449 0.01034 0.00471 -0.00339 -0.03197 93 2PY -0.00611 -0.00008 0.01358 -0.00032 0.00333 94 2PZ 0.01229 -0.06672 0.00371 0.02334 0.01012 95 3S 0.00227 0.01100 -0.01290 0.01044 -0.00874 96 3PX -0.00418 -0.00956 0.00615 0.00302 -0.00131 97 3PY -0.03621 0.01548 0.01235 0.00198 -0.01388 98 3PZ 0.01511 -0.04640 0.00012 0.01668 0.00482 99 4XX 0.00009 -0.00044 -0.00070 -0.00007 0.00063 100 4YY 0.00248 -0.00220 -0.00053 -0.00015 0.00100 101 4ZZ -0.00621 0.00335 0.00140 -0.00043 -0.00357 102 4XY 0.00383 -0.00319 0.00013 0.00169 0.00269 103 4XZ 0.00701 -0.00198 -0.00003 0.00029 0.00335 104 4YZ 0.00298 -0.00227 -0.00049 0.00077 0.00135 105 14 H 1S -0.01880 0.01642 -0.00678 -0.00711 -0.01706 106 2S -0.03980 0.02060 -0.00033 -0.01054 -0.02643 107 15 C 1S -0.00373 -0.00346 0.00000 0.00485 0.00049 108 2S 0.01887 -0.01493 -0.00117 -0.01690 0.01094 109 2PX -0.00369 0.01044 -0.00852 0.00074 -0.00157 110 2PY -0.01021 0.07172 0.00165 0.04827 -0.00754 111 2PZ 0.01998 -0.01756 -0.00089 -0.02859 0.01775 112 3S -0.01265 -0.00807 0.00402 -0.01270 -0.00751 113 3PX 0.00099 0.00182 -0.01125 0.00212 0.00058 114 3PY 0.02867 0.02925 -0.00109 0.01684 0.01116 115 3PZ 0.02367 -0.01114 -0.00298 -0.02059 0.01646 116 4XX 0.00274 -0.00284 -0.00019 -0.00089 0.00094 117 4YY -0.00093 0.00533 0.00018 0.00515 -0.00014 118 4ZZ -0.00022 -0.00092 0.00007 -0.00314 -0.00057 119 4XY -0.00029 0.00020 0.00005 0.00035 -0.00014 120 4XZ 0.00131 -0.00151 -0.00021 0.00069 0.00072 121 4YZ 0.00129 -0.00240 0.00003 -0.00312 0.00064 122 16 H 1S -0.00463 0.04569 0.00112 0.03551 -0.00207 123 2S -0.02133 0.04456 0.00149 0.04543 -0.00734 124 17 C 1S -0.00523 0.00693 -0.00122 0.00240 -0.00349 125 2S 0.00790 -0.01569 -0.00014 -0.00682 0.00577 126 2PX 0.01626 -0.01082 0.00260 0.02235 0.00855 127 2PY -0.01292 0.01112 -0.00515 -0.00423 -0.01264 128 2PZ 0.05384 -0.07486 -0.00650 0.01077 0.03012 129 3S 0.05773 -0.03352 -0.00132 -0.01589 0.02801 130 3PX 0.00120 -0.01283 -0.00097 0.01456 0.00091 131 3PY -0.02935 0.01701 0.00247 -0.00041 -0.01657 132 3PZ 0.05385 -0.05320 -0.00506 0.00999 0.02963 133 4XX 0.00026 -0.00093 -0.00014 -0.00101 -0.00011 134 4YY 0.00033 0.00145 -0.00008 0.00151 0.00035 135 4ZZ -0.00097 0.00120 0.00018 -0.00023 -0.00060 136 4XY 0.00104 -0.00035 -0.00006 -0.00029 0.00105 137 4XZ 0.00000 0.00057 0.00004 0.00086 -0.00013 138 4YZ -0.00023 0.00253 -0.00030 -0.00142 -0.00014 139 18 H 1S -0.00095 0.00324 0.00032 0.00227 -0.00117 140 2S 0.01038 -0.00239 -0.00180 0.00192 0.00588 141 19 O 1S -0.00351 0.00995 -0.00252 -0.00125 -0.00260 142 2S 0.00429 -0.02049 0.00608 0.00267 0.00532 143 2PX 0.01697 -0.00195 0.00327 0.01940 -0.02424 144 2PY 0.00509 0.03614 -0.01562 -0.00617 0.01246 145 2PZ -0.00477 0.00078 0.01451 0.03460 -0.07092 146 3S 0.03099 -0.03729 0.01033 0.00144 0.01962 147 3PX 0.01675 0.00156 0.00186 0.01326 -0.01847 148 3PY 0.01032 0.02147 -0.00883 -0.00488 0.01268 149 3PZ -0.00582 0.00166 0.01005 0.02466 -0.05217 150 4XX 0.00009 -0.00060 0.00030 0.00077 -0.00043 151 4YY -0.00060 0.00190 -0.00051 -0.00014 0.00045 152 4ZZ -0.00297 0.00104 -0.00011 -0.00011 -0.00190 153 4XY 0.00121 0.00007 -0.00024 0.00092 -0.00022 154 4XZ -0.00001 0.00019 -0.00073 0.00037 -0.00056 155 4YZ -0.00030 -0.00016 0.00077 0.00137 -0.00267 156 20 C 1S 0.00164 0.00230 -0.00218 -0.00099 0.00103 157 2S -0.00368 0.00039 0.00373 0.00152 -0.00478 158 2PX -0.00527 0.00412 0.00243 -0.00097 -0.00614 159 2PY 0.00576 -0.01255 0.00021 -0.00303 0.00851 160 2PZ -0.00622 -0.02456 0.01066 0.00615 0.00044 161 3S -0.00971 0.00241 0.00770 -0.00075 -0.00791 162 3PX -0.00263 0.00715 -0.00275 0.00131 -0.00529 163 3PY 0.00503 -0.00692 0.00031 -0.00138 0.00903 164 3PZ -0.00659 -0.00694 0.00831 0.00533 -0.00796 165 4XX 0.00050 0.00164 -0.00066 0.00061 -0.00108 166 4YY -0.00026 -0.00028 -0.00012 0.00020 -0.00070 167 4ZZ -0.00044 -0.00145 0.00042 -0.00067 0.00192 168 4XY -0.00031 -0.00025 0.00018 -0.00120 0.00132 169 4XZ -0.00009 -0.00083 -0.00013 0.00029 -0.00024 170 4YZ -0.00017 0.00090 -0.00066 -0.00108 0.00226 171 21 H 1S 0.00316 0.00510 -0.00276 0.00181 -0.00237 172 2S 0.00296 0.00887 -0.00559 0.00458 -0.00683 173 22 H 1S -0.00232 -0.01587 0.00485 0.00075 0.00533 174 2S 0.00570 -0.01634 -0.00314 -0.00233 0.01841 175 23 O 1S 0.00151 -0.00281 0.00075 -0.00058 0.00209 176 2S -0.00172 0.00742 -0.00271 0.00239 -0.00485 177 2PX -0.00767 0.02637 0.00028 -0.00869 -0.00471 178 2PY 0.00454 -0.00474 -0.01000 0.00482 0.01503 179 2PZ 0.00131 0.00500 -0.01014 -0.01017 0.01402 180 3S -0.01968 0.01692 -0.00202 -0.00067 -0.01632 181 3PX -0.01173 0.02245 0.00005 -0.00895 -0.00428 182 3PY 0.00595 -0.00485 -0.00803 0.00295 0.01321 183 3PZ 0.00063 0.00630 -0.00780 -0.00594 0.00935 184 4XX 0.00052 -0.00034 -0.00015 0.00009 0.00015 185 4YY 0.00050 0.00036 0.00036 0.00034 -0.00035 186 4ZZ 0.00034 -0.00069 -0.00012 0.00029 0.00082 187 4XY 0.00027 -0.00042 -0.00016 0.00026 0.00018 188 4XZ 0.00000 -0.00002 -0.00011 -0.00037 0.00013 189 4YZ 0.00014 -0.00005 0.00020 0.00026 -0.00020 61 62 63 64 65 61 4XX 0.00113 62 4YY -0.00041 0.00126 63 4ZZ -0.00005 -0.00032 0.00093 64 4XY 0.00012 -0.00002 -0.00010 0.00090 65 4XZ -0.00009 0.00002 0.00008 -0.00069 0.00132 66 4YZ -0.00051 0.00023 0.00033 0.00001 -0.00011 67 8 H 1S 0.00920 -0.00554 -0.00366 0.00889 -0.01033 68 2S 0.00806 -0.00390 -0.00289 0.00831 -0.01046 69 9 H 1S 0.00653 -0.00534 -0.00094 -0.00815 0.01188 70 2S 0.00544 -0.00383 -0.00010 -0.00785 0.01114 71 10 C 1S 0.00239 -0.00699 0.00207 0.00008 -0.00017 72 2S -0.00552 0.01206 -0.00487 -0.00018 0.00036 73 2PX -0.00024 0.00029 -0.00009 0.01175 -0.00026 74 2PY 0.00751 -0.00857 0.00851 0.00013 -0.00014 75 2PZ 0.00089 0.00020 0.00152 0.00041 -0.00082 76 3S -0.00619 0.01327 -0.00556 -0.00071 0.00085 77 3PX -0.00002 0.00004 -0.00010 0.00557 -0.00014 78 3PY 0.00312 -0.00466 0.00452 0.00014 -0.00004 79 3PZ -0.00002 0.00041 0.00108 0.00004 -0.00053 80 4XX 0.00022 -0.00012 0.00027 -0.00007 -0.00005 81 4YY -0.00012 -0.00004 -0.00025 -0.00002 0.00005 82 4ZZ 0.00027 -0.00025 0.00017 0.00009 0.00001 83 4XY 0.00007 0.00002 -0.00009 0.00085 -0.00057 84 4XZ -0.00005 0.00005 0.00001 0.00057 0.00000 85 4YZ -0.00043 0.00009 0.00032 0.00002 -0.00010 86 11 H 1S -0.00017 0.00191 0.00119 -0.00716 0.00091 87 2S 0.00084 -0.00134 0.00239 -0.00688 0.00182 88 12 H 1S -0.00026 0.00235 0.00094 0.00686 -0.00138 89 2S 0.00102 -0.00085 0.00194 0.00700 -0.00253 90 13 C 1S -0.00108 0.00024 -0.00041 -0.00022 0.00167 91 2S 0.00178 -0.00102 0.00034 0.00064 -0.00393 92 2PX -0.00118 0.00137 -0.00222 -0.00005 0.00592 93 2PY -0.00098 0.00134 -0.00212 0.00033 0.00294 94 2PZ 0.00228 -0.00356 0.00207 0.00018 -0.00763 95 3S 0.00171 -0.00243 0.00058 0.00104 -0.00414 96 3PX -0.00029 0.00040 -0.00049 -0.00045 0.00223 97 3PY -0.00186 -0.00021 0.00088 -0.00075 0.00251 98 3PZ 0.00179 -0.00208 0.00071 0.00034 -0.00401 99 4XX 0.00002 -0.00017 0.00030 0.00002 0.00007 100 4YY 0.00004 0.00027 -0.00027 0.00004 0.00005 101 4ZZ -0.00023 -0.00002 0.00011 -0.00010 0.00010 102 4XY 0.00010 0.00003 0.00002 0.00004 -0.00034 103 4XZ 0.00020 0.00016 -0.00030 0.00002 0.00018 104 4YZ 0.00014 -0.00007 -0.00009 0.00007 0.00006 105 14 H 1S -0.00034 0.00006 0.00002 -0.00003 0.00229 106 2S -0.00132 -0.00025 0.00087 -0.00053 0.00355 107 15 C 1S -0.00041 -0.00055 0.00002 -0.00003 -0.00011 108 2S 0.00117 0.00069 -0.00085 0.00012 0.00028 109 2PX -0.00032 -0.00017 0.00018 0.00007 0.00076 110 2PY -0.00056 -0.00146 0.00075 -0.00028 -0.00016 111 2PZ 0.00067 0.00162 -0.00141 0.00049 0.00050 112 3S 0.00006 0.00020 0.00029 -0.00049 0.00060 113 3PX 0.00000 0.00006 0.00000 0.00090 0.00011 114 3PY 0.00103 -0.00027 -0.00108 0.00005 -0.00012 115 3PZ 0.00144 -0.00026 -0.00059 0.00053 0.00006 116 4XX 0.00022 -0.00021 0.00004 0.00001 -0.00010 117 4YY -0.00017 0.00005 -0.00009 -0.00002 -0.00001 118 4ZZ -0.00003 0.00025 -0.00004 0.00002 0.00010 119 4XY -0.00002 0.00004 0.00000 -0.00006 0.00001 120 4XZ 0.00009 -0.00006 -0.00001 0.00038 -0.00012 121 4YZ 0.00027 -0.00033 0.00021 -0.00002 0.00002 122 16 H 1S -0.00066 -0.00006 -0.00022 -0.00022 0.00001 123 2S -0.00195 0.00054 -0.00009 -0.00030 -0.00010 124 17 C 1S -0.00033 -0.00017 0.00045 -0.00002 -0.00006 125 2S 0.00051 0.00027 -0.00070 -0.00021 0.00023 126 2PX 0.00082 -0.00054 -0.00036 0.00098 -0.00117 127 2PY -0.00004 -0.00136 0.00222 -0.00105 -0.00039 128 2PZ 0.00329 -0.00210 -0.00030 0.00103 -0.00318 129 3S 0.00235 0.00138 -0.00258 -0.00065 -0.00014 130 3PX 0.00017 -0.00038 0.00007 0.00106 -0.00078 131 3PY -0.00084 -0.00138 0.00191 -0.00109 0.00043 132 3PZ 0.00290 -0.00156 -0.00047 0.00068 -0.00225 133 4XX 0.00005 -0.00005 0.00007 -0.00003 0.00001 134 4YY 0.00002 -0.00007 0.00002 -0.00001 -0.00010 135 4ZZ -0.00007 0.00005 -0.00001 0.00005 0.00007 136 4XY 0.00004 -0.00005 0.00008 0.00002 -0.00021 137 4XZ 0.00000 -0.00002 0.00001 0.00001 0.00000 138 4YZ -0.00006 0.00012 -0.00007 -0.00001 0.00030 139 18 H 1S 0.00015 -0.00039 0.00057 -0.00012 -0.00069 140 2S 0.00069 -0.00061 0.00051 0.00032 -0.00167 141 19 O 1S -0.00024 -0.00010 0.00032 0.00011 0.00004 142 2S 0.00042 0.00020 -0.00062 -0.00024 0.00002 143 2PX 0.00178 -0.00045 -0.00173 -0.00035 0.00025 144 2PY 0.00001 -0.00057 0.00025 0.00010 0.00058 145 2PZ 0.00075 0.00013 -0.00111 -0.00052 0.00133 146 3S 0.00145 0.00078 -0.00161 -0.00046 -0.00033 147 3PX 0.00145 -0.00014 -0.00150 -0.00014 -0.00018 148 3PY 0.00022 -0.00036 0.00005 -0.00002 0.00062 149 3PZ 0.00050 0.00024 -0.00108 -0.00038 0.00040 150 4XX -0.00001 -0.00006 0.00008 0.00000 0.00023 151 4YY -0.00007 0.00000 0.00004 -0.00003 0.00004 152 4ZZ -0.00009 0.00000 0.00002 0.00002 -0.00017 153 4XY 0.00009 0.00000 -0.00010 -0.00003 0.00001 154 4XZ 0.00001 -0.00003 0.00003 0.00005 0.00001 155 4YZ 0.00003 -0.00003 -0.00001 -0.00002 0.00011 156 20 C 1S -0.00017 0.00002 -0.00012 0.00016 -0.00041 157 2S -0.00006 -0.00040 0.00031 -0.00012 0.00086 158 2PX 0.00012 -0.00049 0.00035 -0.00022 0.00078 159 2PY 0.00031 -0.00019 -0.00019 0.00030 -0.00074 160 2PZ 0.00034 0.00019 -0.00026 -0.00076 0.00081 161 3S -0.00034 -0.00048 0.00054 -0.00011 0.00130 162 3PX 0.00002 -0.00014 -0.00014 0.00004 -0.00013 163 3PY 0.00012 0.00003 -0.00012 -0.00025 -0.00003 164 3PZ -0.00007 0.00011 -0.00031 -0.00032 0.00060 165 4XX 0.00003 -0.00002 -0.00007 0.00004 -0.00005 166 4YY -0.00002 0.00003 -0.00001 0.00003 -0.00002 167 4ZZ -0.00001 0.00002 0.00008 -0.00007 0.00004 168 4XY -0.00006 -0.00003 0.00006 0.00001 0.00001 169 4XZ 0.00002 0.00000 -0.00001 0.00001 -0.00004 170 4YZ -0.00005 -0.00002 0.00005 0.00001 0.00004 171 21 H 1S -0.00002 0.00002 -0.00028 0.00025 -0.00038 172 2S 0.00006 0.00013 -0.00071 0.00030 -0.00086 173 22 H 1S 0.00033 -0.00010 0.00017 -0.00054 0.00056 174 2S 0.00046 0.00017 0.00023 -0.00043 -0.00026 175 23 O 1S 0.00013 -0.00006 -0.00008 -0.00015 0.00004 176 2S -0.00043 0.00000 0.00008 0.00040 -0.00009 177 2PX -0.00040 -0.00124 0.00055 0.00056 0.00056 178 2PY 0.00008 0.00068 -0.00075 0.00016 -0.00031 179 2PZ 0.00008 -0.00088 -0.00066 0.00125 -0.00040 180 3S -0.00102 0.00020 0.00030 0.00032 -0.00004 181 3PX -0.00058 -0.00090 0.00056 0.00027 0.00048 182 3PY 0.00011 0.00056 -0.00065 0.00003 -0.00019 183 3PZ -0.00002 -0.00056 -0.00050 0.00093 -0.00041 184 4XX 0.00003 -0.00005 0.00000 0.00008 -0.00005 185 4YY 0.00001 -0.00003 0.00002 0.00001 0.00003 186 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00003 187 4XY 0.00001 0.00000 0.00001 0.00001 -0.00002 188 4XZ 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 189 4YZ 0.00000 0.00006 0.00000 -0.00006 -0.00002 66 67 68 69 70 66 4YZ 0.00084 67 8 H 1S -0.00477 0.21376 68 2S -0.00364 0.16695 0.15913 69 9 H 1S -0.00593 -0.02493 -0.04817 0.21436 70 2S -0.00488 -0.04794 -0.05033 0.17096 0.15411 71 10 C 1S -0.00029 0.00920 0.01137 0.00763 0.00916 72 2S 0.00022 -0.02201 -0.02337 -0.01868 -0.01962 73 2PX 0.00023 0.01966 0.03803 -0.01963 -0.03898 74 2PY 0.00037 0.02864 0.05212 0.02851 0.05290 75 2PZ 0.01056 -0.00450 -0.00369 -0.01332 -0.01550 76 3S 0.00038 -0.03486 -0.03279 -0.02418 -0.02155 77 3PX 0.00005 0.01107 0.01810 -0.01020 -0.01829 78 3PY -0.00004 0.01706 0.02387 0.01559 0.02211 79 3PZ 0.00543 -0.00687 -0.00114 -0.01210 -0.01042 80 4XX 0.00043 -0.00017 0.00083 -0.00026 0.00103 81 4YY -0.00009 0.00191 -0.00134 0.00235 -0.00085 82 4ZZ -0.00032 0.00119 0.00239 0.00094 0.00193 83 4XY 0.00002 0.00716 0.00688 -0.00686 -0.00700 84 4XZ 0.00010 0.00092 0.00182 -0.00139 -0.00254 85 4YZ 0.00056 -0.00316 -0.00276 -0.00427 -0.00379 86 11 H 1S 0.00316 -0.02625 -0.03044 0.01577 0.03097 87 2S 0.00276 -0.03044 -0.03705 0.02952 0.04209 88 12 H 1S 0.00427 0.01578 0.02953 -0.02857 -0.03308 89 2S 0.00379 0.03097 0.04210 -0.03308 -0.03654 90 13 C 1S 0.00023 -0.00777 -0.01015 0.00363 0.00398 91 2S -0.00088 0.01915 0.02793 -0.01011 -0.00995 92 2PX 0.00283 -0.02530 -0.03860 0.00548 0.02048 93 2PY 0.00131 -0.01288 -0.01839 0.00454 -0.00120 94 2PZ 0.00074 0.01602 0.05536 -0.01993 -0.00795 95 3S 0.00028 0.02127 0.03279 -0.01743 -0.01822 96 3PX 0.00085 -0.01328 -0.01713 0.00666 0.01459 97 3PY 0.00191 -0.02403 -0.03133 0.00311 0.00113 98 3PZ 0.00093 0.01040 0.03559 -0.01372 -0.00148 99 4XX -0.00008 0.00039 0.00005 0.00015 0.00090 100 4YY 0.00013 0.00039 0.00022 -0.00054 -0.00033 101 4ZZ 0.00014 -0.00230 -0.00241 0.00033 -0.00035 102 4XY -0.00003 0.00140 0.00318 -0.00060 -0.00064 103 4XZ -0.00016 0.00102 0.00084 0.00151 0.00176 104 4YZ -0.00013 0.00065 0.00078 0.00024 0.00152 105 14 H 1S 0.00045 -0.00671 -0.01873 0.00195 0.00881 106 2S 0.00119 -0.01899 -0.03341 0.00471 0.01151 107 15 C 1S 0.00136 -0.00246 -0.00396 -0.00306 -0.00476 108 2S -0.00315 0.00989 0.01198 0.01092 0.01368 109 2PX 0.00087 -0.00479 -0.01888 0.00120 0.00332 110 2PY 0.00434 -0.00825 -0.01609 -0.00864 -0.01892 111 2PZ -0.00857 0.01603 0.02140 0.01872 0.02448 112 3S -0.00186 -0.00122 0.00441 0.00493 0.00981 113 3PX 0.00023 0.00608 -0.00033 -0.00754 -0.00411 114 3PY 0.00077 0.00730 0.00215 0.00675 -0.00033 115 3PZ -0.00414 0.01689 0.01792 0.01387 0.01465 116 4XX 0.00014 0.00113 0.00152 0.00034 0.00088 117 4YY 0.00015 -0.00109 -0.00166 -0.00108 -0.00200 118 4ZZ -0.00012 0.00022 0.00017 0.00096 0.00089 119 4XY -0.00002 -0.00004 0.00019 -0.00014 -0.00015 120 4XZ 0.00000 0.00148 0.00285 -0.00106 -0.00116 121 4YZ 0.00024 0.00101 0.00099 0.00116 0.00113 122 16 H 1S 0.00183 -0.00644 -0.01117 -0.00595 -0.01247 123 2S 0.00263 -0.01570 -0.02054 -0.01563 -0.02183 124 17 C 1S -0.00019 -0.00038 0.00016 -0.00053 -0.00086 125 2S 0.00085 -0.00004 -0.00284 0.00087 0.00173 126 2PX -0.00135 0.00897 0.02542 -0.00570 0.00197 127 2PY -0.00023 -0.00158 -0.00374 0.00267 0.00750 128 2PZ -0.00109 0.02116 0.04047 -0.00376 0.01753 129 3S -0.00026 0.01218 0.01052 0.01511 0.01455 130 3PX -0.00013 0.00492 0.01542 -0.01027 -0.00309 131 3PY 0.00112 -0.01199 -0.01650 0.00107 0.00192 132 3PZ -0.00104 0.01900 0.03226 0.00043 0.01509 133 4XX -0.00003 0.00034 0.00045 0.00038 0.00069 134 4YY 0.00006 0.00027 0.00028 -0.00042 -0.00073 135 4ZZ -0.00016 -0.00025 -0.00029 0.00039 0.00031 136 4XY -0.00025 0.00123 0.00204 -0.00008 -0.00060 137 4XZ 0.00021 -0.00014 -0.00020 -0.00044 -0.00064 138 4YZ -0.00003 -0.00041 -0.00220 0.00102 0.00048 139 18 H 1S -0.00089 0.00327 0.00828 -0.00086 -0.00033 140 2S -0.00210 0.01132 0.02018 -0.00114 -0.00117 141 19 O 1S 0.00013 0.00103 -0.00377 -0.00142 -0.00134 142 2S -0.00015 -0.00344 0.00516 0.00192 0.00159 143 2PX -0.00038 -0.00281 0.02590 0.00505 0.01230 144 2PY -0.00039 0.00221 -0.03116 0.00124 0.00012 145 2PZ 0.00079 -0.01266 0.05331 0.00449 0.02222 146 3S -0.00153 0.00103 0.01851 0.01188 0.00867 147 3PX -0.00067 0.00188 0.02521 0.00410 0.00836 148 3PY -0.00052 0.00067 -0.02183 0.00491 0.00375 149 3PZ 0.00073 -0.00835 0.03920 0.00075 0.01209 150 4XX 0.00001 -0.00096 -0.00059 0.00048 0.00132 151 4YY 0.00005 -0.00076 -0.00272 -0.00012 -0.00018 152 4ZZ 0.00010 0.00027 0.00057 -0.00138 -0.00159 153 4XY -0.00003 0.00007 0.00063 0.00018 0.00040 154 4XZ 0.00000 0.00075 0.00107 -0.00040 0.00006 155 4YZ 0.00001 -0.00080 0.00166 0.00042 0.00126 156 20 C 1S 0.00004 0.00232 0.00146 -0.00163 -0.00215 157 2S -0.00001 -0.00615 -0.00489 0.00392 0.00596 158 2PX 0.00001 -0.00386 -0.00471 0.00292 0.00605 159 2PY -0.00037 0.00439 0.00614 -0.00114 -0.00309 160 2PZ 0.00023 -0.00980 -0.00127 0.00499 0.00659 161 3S -0.00006 -0.01084 -0.00926 0.00605 0.00726 162 3PX -0.00001 0.00303 0.00216 -0.00275 -0.00152 163 3PY -0.00028 -0.00171 -0.00522 0.00227 0.00166 164 3PZ 0.00024 -0.01098 -0.00186 0.00368 0.00372 165 4XX 0.00001 0.00048 0.00076 -0.00051 -0.00060 166 4YY 0.00001 0.00008 0.00094 -0.00025 0.00000 167 4ZZ -0.00003 -0.00029 -0.00156 0.00029 0.00018 168 4XY 0.00001 -0.00021 -0.00155 0.00012 -0.00044 169 4XZ 0.00000 0.00041 0.00100 -0.00029 -0.00012 170 4YZ 0.00000 -0.00009 -0.00303 0.00004 -0.00054 171 21 H 1S 0.00002 0.00241 0.00384 -0.00204 -0.00333 172 2S 0.00011 0.00553 0.00907 -0.00567 -0.00700 173 22 H 1S 0.00000 -0.00328 -0.00317 0.00352 0.00525 174 2S -0.00019 0.00824 -0.00071 -0.00106 0.00007 175 23 O 1S -0.00019 0.00043 -0.00016 0.00030 0.00038 176 2S 0.00023 -0.00050 0.00113 -0.00076 0.00004 177 2PX 0.00079 -0.00284 -0.01780 0.00029 -0.00767 178 2PY -0.00002 0.00249 -0.00815 -0.00247 -0.00236 179 2PZ 0.00035 0.00378 -0.01644 -0.00410 -0.01192 180 3S 0.00155 -0.00546 -0.00420 -0.00191 -0.00501 181 3PX 0.00083 -0.00432 -0.01866 0.00043 -0.00672 182 3PY -0.00026 0.00269 -0.00614 -0.00155 -0.00086 183 3PZ 0.00022 0.00324 -0.01135 -0.00384 -0.00945 184 4XX -0.00002 0.00057 0.00084 -0.00038 -0.00037 185 4YY -0.00004 -0.00003 0.00043 0.00009 0.00026 186 4ZZ -0.00011 0.00006 -0.00026 0.00012 0.00049 187 4XY -0.00006 0.00027 0.00062 0.00007 0.00041 188 4XZ 0.00001 0.00007 -0.00028 -0.00003 -0.00009 189 4YZ 0.00000 0.00000 0.00050 0.00003 0.00013 71 72 73 74 75 71 10 C 1S 2.05155 72 2S -0.05382 0.30572 73 2PX 0.00043 0.00106 0.40964 74 2PY -0.00160 0.00040 -0.00169 0.38290 75 2PZ -0.00261 0.00176 0.00136 0.00800 0.38425 76 3S -0.18855 0.28824 -0.00662 -0.00281 -0.03077 77 3PX 0.00166 -0.00192 0.18811 -0.00118 -0.00048 78 3PY 0.00064 0.00364 0.00116 0.17406 0.00453 79 3PZ 0.00103 0.00383 -0.00383 0.00579 0.18409 80 4XX -0.01794 0.00038 -0.00327 0.01097 0.01531 81 4YY -0.01537 -0.00534 0.00016 -0.01585 -0.00030 82 4ZZ -0.01604 -0.00390 0.00311 0.00873 -0.01049 83 4XY 0.00008 -0.00005 0.01494 -0.00029 0.00018 84 4XZ -0.00035 0.00090 0.01928 0.00015 0.00277 85 4YZ -0.00167 0.00333 0.00023 0.00115 0.01101 86 11 H 1S -0.05267 0.10064 -0.22673 0.09061 0.10903 87 2S -0.00507 0.01755 -0.19656 0.07454 0.09768 88 12 H 1S -0.05316 0.10376 0.21054 0.08903 0.13726 89 2S -0.00801 0.02480 0.18925 0.07535 0.12322 90 13 C 1S -0.00193 0.00376 0.00121 -0.00363 -0.00523 91 2S 0.00375 -0.00608 -0.00331 0.00793 0.00790 92 2PX 0.00201 -0.00743 -0.00821 -0.01999 0.01625 93 2PY 0.00189 -0.00444 -0.00492 -0.00792 0.01289 94 2PZ 0.01492 -0.03351 -0.02147 -0.00088 0.05385 95 3S 0.00400 -0.01697 -0.00256 0.01667 0.05774 96 3PX 0.00343 -0.00506 -0.01133 -0.01424 0.00117 97 3PY 0.00185 -0.00848 -0.01112 -0.00554 0.02932 98 3PZ 0.01079 -0.02583 -0.01694 -0.00346 0.05387 99 4XX 0.00015 -0.00022 -0.00001 0.00143 0.00026 100 4YY -0.00015 0.00033 -0.00051 -0.00129 0.00033 101 4ZZ -0.00040 0.00071 0.00077 -0.00018 -0.00097 102 4XY 0.00000 0.00032 0.00050 -0.00026 -0.00104 103 4XZ -0.00005 0.00021 -0.00028 -0.00068 0.00000 104 4YZ 0.00026 -0.00085 -0.00041 -0.00119 0.00023 105 14 H 1S -0.00052 0.00023 -0.00053 -0.00102 -0.00095 106 2S 0.00036 -0.00339 -0.00507 -0.00047 0.01039 107 15 C 1S 0.01031 -0.01949 -0.00253 -0.01903 0.05808 108 2S -0.01733 0.02930 0.00666 0.04140 -0.12459 109 2PX 0.00540 -0.01219 0.00960 -0.01086 0.02444 110 2PY 0.02299 -0.04385 -0.00605 -0.02780 0.10391 111 2PZ -0.05698 0.11501 0.02060 0.10551 -0.27927 112 3S -0.00167 0.00887 -0.00777 0.02692 -0.10013 113 3PX 0.00127 -0.00247 0.01484 -0.00497 0.00771 114 3PY 0.01017 -0.01753 0.00289 -0.01333 0.02388 115 3PZ -0.01117 0.03189 0.01500 0.05657 -0.12089 116 4XX 0.00221 -0.00526 -0.00174 -0.00090 0.00811 117 4YY 0.00154 -0.00322 -0.00029 -0.00812 0.00247 118 4ZZ -0.00579 0.01026 0.00173 0.00805 -0.00346 119 4XY -0.00026 0.00066 -0.00130 -0.00035 -0.00102 120 4XZ 0.00068 -0.00127 0.01111 -0.00060 0.00134 121 4YZ 0.00337 -0.00652 -0.00080 0.00499 0.00966 122 16 H 1S 0.00905 -0.01885 -0.00264 -0.02741 0.02316 123 2S 0.00944 -0.01914 -0.00495 -0.05414 0.04897 124 17 C 1S -0.00289 0.00454 0.00707 0.00107 -0.00893 125 2S 0.00498 -0.01390 -0.01963 -0.00356 0.02428 126 2PX -0.00430 0.01181 0.01282 0.00217 -0.03449 127 2PY 0.00188 -0.00463 -0.00865 0.00164 0.00610 128 2PZ 0.01067 -0.02718 -0.01204 -0.00292 0.01230 129 3S 0.00864 -0.00550 -0.02704 0.00569 0.00226 130 3PX -0.00346 0.00074 0.01242 -0.00631 -0.00418 131 3PY 0.00139 -0.00974 -0.02069 0.00097 0.03621 132 3PZ 0.01151 -0.02233 -0.01263 -0.00351 0.01513 133 4XX -0.00016 -0.00049 -0.00068 0.00060 0.00009 134 4YY 0.00035 -0.00117 -0.00135 -0.00073 0.00248 135 4ZZ -0.00140 0.00255 0.00302 0.00082 -0.00621 136 4XY -0.00072 0.00164 0.00093 0.00169 -0.00383 137 4XZ 0.00063 -0.00163 -0.00050 -0.00118 0.00700 138 4YZ -0.00069 0.00117 0.00100 0.00121 -0.00297 139 18 H 1S -0.00266 0.00743 0.00053 0.00574 -0.01880 140 2S -0.00336 0.01165 0.01266 0.01111 -0.03980 141 19 O 1S 0.00053 -0.00106 -0.00043 -0.00004 0.00151 142 2S -0.00049 0.00167 0.00009 -0.00152 -0.00172 143 2PX -0.00320 0.00557 0.00151 0.00224 -0.00767 144 2PY -0.00001 -0.00025 0.00399 0.00513 -0.00454 145 2PZ -0.00303 0.00628 -0.00776 -0.00068 0.00132 146 3S -0.00551 0.00937 0.00566 0.00633 -0.01968 147 3PX -0.00342 0.00706 0.00285 0.00407 -0.01173 148 3PY -0.00101 0.00042 0.00460 0.00452 -0.00595 149 3PZ -0.00317 0.00532 -0.00719 -0.00219 0.00064 150 4XX 0.00039 -0.00010 -0.00077 -0.00028 0.00052 151 4YY 0.00026 -0.00023 0.00004 -0.00061 0.00050 152 4ZZ 0.00036 -0.00016 -0.00020 -0.00068 0.00034 153 4XY -0.00008 0.00013 0.00018 -0.00013 -0.00027 154 4XZ 0.00001 0.00003 -0.00023 0.00022 0.00000 155 4YZ -0.00017 0.00012 0.00002 -0.00009 -0.00014 156 20 C 1S -0.00074 0.00130 -0.00419 -0.00050 0.00164 157 2S 0.00118 -0.00376 0.01047 0.00113 -0.00369 158 2PX 0.00117 -0.00391 0.00755 0.00264 -0.00527 159 2PY -0.00041 -0.00066 0.00392 0.00083 -0.00576 160 2PZ 0.00390 -0.00603 0.02081 -0.00457 -0.00623 161 3S 0.00365 -0.00358 0.01716 0.00370 -0.00971 162 3PX 0.00009 0.00155 -0.00550 -0.00216 -0.00263 163 3PY -0.00153 0.00208 -0.00330 0.00153 -0.00504 164 3PZ 0.00251 -0.00398 0.01859 -0.00428 -0.00660 165 4XX -0.00042 0.00011 -0.00105 -0.00067 0.00050 166 4YY -0.00017 0.00024 -0.00038 -0.00004 -0.00026 167 4ZZ 0.00019 -0.00017 0.00064 0.00028 -0.00044 168 4XY 0.00011 -0.00063 0.00002 -0.00014 0.00031 169 4XZ -0.00012 0.00015 -0.00060 -0.00007 -0.00009 170 4YZ 0.00021 -0.00050 0.00032 -0.00013 0.00017 171 21 H 1S -0.00115 0.00155 -0.00512 -0.00146 0.00316 172 2S -0.00180 0.00305 -0.01083 -0.00523 0.00296 173 22 H 1S 0.00274 -0.00440 0.00950 0.00108 -0.00233 174 2S 0.00003 0.00041 -0.00926 0.00043 0.00569 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 -0.01799 0.01417 -0.00639 0.01695 178 2PY 0.00060 0.00335 0.00530 -0.00526 -0.00508 179 2PZ 0.00337 -0.01450 0.02276 -0.00645 -0.00476 180 3S 0.00122 -0.00707 0.01442 -0.00366 0.03099 181 3PX 0.00236 -0.01233 0.00778 -0.00288 0.01674 182 3PY 0.00003 0.00388 -0.00072 -0.00369 -0.01032 183 3PZ 0.00164 -0.00909 0.01484 -0.00551 -0.00581 184 4XX 0.00033 -0.00067 0.00069 -0.00066 0.00009 185 4YY 0.00018 -0.00021 0.00039 -0.00043 -0.00060 186 4ZZ -0.00011 0.00095 -0.00094 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 76 77 78 79 80 76 3S 0.30988 77 3PX -0.00640 0.08762 78 3PY -0.00144 -0.00019 0.08594 79 3PZ -0.01829 -0.00319 0.00562 0.09997 80 4XX 0.00049 -0.00152 0.00463 0.00716 0.00113 81 4YY -0.00476 0.00010 -0.00631 -0.00053 -0.00041 82 4ZZ -0.00206 0.00140 0.00346 -0.00429 -0.00005 83 4XY -0.00052 0.00694 -0.00001 -0.00002 -0.00012 84 4XZ 0.00084 0.00862 0.00048 0.00123 -0.00009 85 4YZ 0.00288 0.00000 0.00096 0.00556 0.00051 86 11 H 1S 0.09095 -0.10499 0.04031 0.05530 0.00920 87 2S 0.00713 -0.08841 0.02800 0.04190 0.00806 88 12 H 1S 0.08501 0.09506 0.04343 0.06574 0.00653 89 2S 0.00800 0.08584 0.03549 0.05776 0.00544 90 13 C 1S 0.00692 -0.00122 -0.00240 -0.00349 -0.00033 91 2S -0.01568 -0.00014 0.00682 0.00577 0.00051 92 2PX -0.01082 0.00260 -0.02236 0.00852 0.00082 93 2PY -0.01107 0.00516 -0.00423 0.01262 0.00004 94 2PZ -0.07488 -0.00649 -0.01079 0.03011 0.00329 95 3S -0.03353 -0.00132 0.01588 0.02803 0.00235 96 3PX -0.01281 -0.00097 -0.01456 0.00088 0.00017 97 3PY -0.01699 -0.00247 -0.00042 0.01656 0.00084 98 3PZ -0.05323 -0.00505 -0.01001 0.02963 0.00290 99 4XX -0.00093 -0.00014 0.00101 -0.00010 0.00005 100 4YY 0.00146 -0.00008 -0.00151 0.00035 0.00002 101 4ZZ 0.00120 0.00018 0.00023 -0.00060 -0.00007 102 4XY 0.00035 0.00006 -0.00029 -0.00105 -0.00004 103 4XZ 0.00057 0.00004 -0.00086 -0.00013 0.00000 104 4YZ -0.00253 0.00030 -0.00142 0.00014 0.00006 105 14 H 1S 0.00324 0.00032 -0.00227 -0.00117 0.00015 106 2S -0.00241 -0.00180 -0.00193 0.00589 0.00069 107 15 C 1S 0.01416 -0.00006 -0.00638 0.00617 0.00211 108 2S 0.00907 0.00124 0.01259 -0.03423 -0.00484 109 2PX -0.02009 0.00735 -0.01214 0.00246 0.00211 110 2PY -0.07699 -0.00238 -0.00058 0.04363 0.00127 111 2PZ 0.13289 0.01129 0.04983 -0.14789 -0.00742 112 3S -0.02370 -0.00614 0.01488 0.00193 -0.00479 113 3PX -0.00446 0.00749 -0.00521 0.00005 0.00068 114 3PY -0.01865 0.00138 -0.00707 -0.00310 -0.00004 115 3PZ 0.03910 0.00817 0.02433 -0.06860 -0.00293 116 4XX -0.00485 -0.00082 -0.00155 0.00305 0.00043 117 4YY -0.00610 -0.00001 -0.00300 0.00181 -0.00026 118 4ZZ 0.01297 0.00072 0.00422 -0.00262 0.00014 119 4XY 0.00074 -0.00095 0.00016 -0.00008 -0.00010 120 4XZ -0.00196 0.00538 -0.00032 0.00070 -0.00008 121 4YZ -0.00724 -0.00039 0.00217 0.00530 0.00048 122 16 H 1S -0.05101 -0.00128 -0.00647 0.01889 -0.00157 123 2S -0.04966 -0.00130 -0.01728 0.02803 -0.00085 124 17 C 1S 0.01138 0.00703 0.00126 -0.00879 -0.00108 125 2S -0.01697 -0.01002 -0.00674 0.01582 0.00178 126 2PX 0.01034 0.00471 0.00341 -0.03197 -0.00118 127 2PY 0.00012 -0.01358 -0.00030 -0.00334 0.00098 128 2PZ -0.06673 0.00371 -0.02335 0.01009 0.00228 129 3S 0.01103 -0.01290 -0.01044 -0.00875 0.00171 130 3PX -0.00958 0.00616 -0.00302 -0.00131 -0.00028 131 3PY -0.01547 -0.01235 0.00198 0.01389 0.00186 132 3PZ -0.04640 0.00011 -0.01667 0.00481 0.00179 133 4XX -0.00044 -0.00070 0.00007 0.00064 0.00002 134 4YY -0.00220 -0.00053 0.00015 0.00100 0.00004 135 4ZZ 0.00336 0.00140 0.00043 -0.00357 -0.00023 136 4XY 0.00319 -0.00013 0.00169 -0.00269 -0.00010 137 4XZ -0.00198 -0.00003 -0.00029 0.00335 0.00020 138 4YZ 0.00227 0.00049 0.00077 -0.00135 -0.00014 139 18 H 1S 0.01642 -0.00679 0.00712 -0.01706 -0.00034 140 2S 0.02061 -0.00033 0.01055 -0.02643 -0.00132 141 19 O 1S -0.00282 0.00075 0.00058 0.00209 0.00013 142 2S 0.00743 -0.00272 -0.00239 -0.00485 -0.00043 143 2PX 0.02638 0.00027 0.00869 -0.00471 -0.00040 144 2PY 0.00477 0.00999 0.00484 -0.01504 -0.00008 145 2PZ 0.00500 -0.01015 0.01016 0.01403 0.00008 146 3S 0.01695 -0.00203 0.00067 -0.01632 -0.00102 147 3PX 0.02246 0.00004 0.00896 -0.00428 -0.00058 148 3PY 0.00487 0.00802 0.00297 -0.01321 -0.00011 149 3PZ 0.00629 -0.00781 0.00594 0.00936 -0.00002 150 4XX -0.00034 -0.00015 -0.00009 0.00015 0.00003 151 4YY 0.00036 0.00036 -0.00033 -0.00035 0.00001 152 4ZZ -0.00069 -0.00012 -0.00029 0.00082 0.00000 153 4XY 0.00042 0.00015 0.00026 -0.00018 -0.00001 154 4XZ -0.00002 -0.00011 0.00037 0.00013 0.00001 155 4YZ 0.00005 -0.00020 0.00026 0.00020 0.00000 156 20 C 1S 0.00230 -0.00219 0.00099 0.00104 -0.00017 157 2S 0.00040 0.00373 -0.00153 -0.00480 -0.00006 158 2PX 0.00412 0.00243 0.00096 -0.00616 0.00012 159 2PY 0.01255 -0.00021 -0.00303 -0.00853 -0.00031 160 2PZ -0.02457 0.01067 -0.00616 0.00042 0.00033 161 3S 0.00241 0.00771 0.00075 -0.00793 -0.00034 162 3PX 0.00716 -0.00276 -0.00131 -0.00529 0.00002 163 3PY 0.00692 -0.00031 -0.00137 -0.00903 -0.00012 164 3PZ -0.00694 0.00831 -0.00532 -0.00796 -0.00007 165 4XX 0.00164 -0.00067 -0.00061 -0.00108 0.00003 166 4YY -0.00028 -0.00012 -0.00020 -0.00070 -0.00002 167 4ZZ -0.00145 0.00043 0.00066 0.00192 -0.00001 168 4XY 0.00025 -0.00018 -0.00120 -0.00132 0.00006 169 4XZ -0.00083 -0.00013 -0.00029 -0.00023 0.00002 170 4YZ -0.00089 0.00066 -0.00107 -0.00226 0.00005 171 21 H 1S 0.00511 -0.00276 -0.00180 -0.00236 -0.00002 172 2S 0.00888 -0.00560 -0.00456 -0.00681 0.00006 173 22 H 1S -0.01588 0.00486 -0.00077 0.00531 0.00033 174 2S -0.01636 -0.00313 0.00230 0.01839 0.00046 175 23 O 1S 0.00994 -0.00251 0.00125 -0.00261 -0.00024 176 2S -0.02047 0.00606 -0.00267 0.00532 0.00042 177 2PX -0.00190 0.00327 -0.01936 -0.02423 0.00178 178 2PY -0.03612 0.01560 -0.00615 -0.01243 -0.00001 179 2PZ 0.00083 0.01450 -0.03452 -0.07090 0.00075 180 3S -0.03728 0.01031 -0.00144 0.01965 0.00145 181 3PX 0.00159 0.00186 -0.01323 -0.01846 0.00145 182 3PY -0.02145 0.00881 -0.00486 -0.01267 -0.00022 183 3PZ 0.00170 0.01005 -0.02460 -0.05216 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 -0.00038 -0.00056 0.00001 189 4YZ 0.00016 -0.00077 0.00137 0.00267 -0.00003 81 82 83 84 85 81 4YY 0.00126 82 4ZZ -0.00032 0.00093 83 4XY 0.00002 0.00010 0.00089 84 4XZ 0.00002 0.00008 0.00069 0.00132 85 4YZ -0.00023 -0.00033 0.00001 0.00011 0.00084 86 11 H 1S -0.00555 -0.00365 -0.00888 -0.01034 0.00477 87 2S -0.00390 -0.00288 -0.00831 -0.01047 0.00364 88 12 H 1S -0.00534 -0.00094 0.00814 0.01188 0.00592 89 2S -0.00384 -0.00010 0.00784 0.01115 0.00488 90 13 C 1S -0.00017 0.00045 0.00002 -0.00006 0.00019 91 2S 0.00027 -0.00070 0.00021 0.00023 -0.00085 92 2PX -0.00054 -0.00036 -0.00098 -0.00117 0.00135 93 2PY 0.00136 -0.00222 -0.00105 0.00039 -0.00023 94 2PZ -0.00210 -0.00030 -0.00103 -0.00318 0.00109 95 3S 0.00138 -0.00258 0.00065 -0.00014 0.00026 96 3PX -0.00038 0.00007 -0.00106 -0.00078 0.00013 97 3PY 0.00138 -0.00191 -0.00109 -0.00043 0.00112 98 3PZ -0.00156 -0.00047 -0.00068 -0.00225 0.00104 99 4XX -0.00005 0.00007 0.00003 0.00001 0.00003 100 4YY -0.00007 0.00002 0.00001 -0.00010 -0.00006 101 4ZZ 0.00005 -0.00001 -0.00005 0.00007 0.00016 102 4XY 0.00005 -0.00008 0.00002 0.00021 -0.00025 103 4XZ -0.00002 0.00001 -0.00001 0.00000 -0.00021 104 4YZ -0.00012 0.00007 -0.00001 -0.00030 -0.00003 105 14 H 1S -0.00039 0.00057 0.00012 -0.00070 0.00089 106 2S -0.00061 0.00052 -0.00032 -0.00167 0.00210 107 15 C 1S 0.00095 -0.00505 -0.00025 0.00065 0.00355 108 2S -0.00253 0.00986 0.00039 -0.00125 -0.00675 109 2PX 0.00038 -0.00195 0.00150 -0.01087 0.00089 110 2PY 0.00948 -0.00739 0.00040 0.00086 -0.00474 111 2PZ -0.00381 0.00527 0.00080 -0.00127 -0.00857 112 3S -0.00164 0.00950 -0.00016 -0.00148 -0.00501 113 3PX 0.00011 -0.00059 0.00155 -0.00383 0.00015 114 3PY 0.00377 -0.00275 0.00035 0.00032 -0.00346 115 3PZ -0.00171 0.00251 0.00071 -0.00054 -0.00428 116 4XX -0.00021 -0.00010 -0.00008 -0.00010 0.00035 117 4YY 0.00082 -0.00043 0.00004 -0.00002 -0.00039 118 4ZZ -0.00050 0.00007 0.00003 0.00020 0.00021 119 4XY 0.00006 0.00004 -0.00005 0.00034 -0.00005 120 4XZ -0.00001 0.00013 0.00038 0.00084 -0.00002 121 4YZ -0.00016 0.00003 -0.00003 0.00003 0.00025 122 16 H 1S 0.00633 -0.00193 0.00041 -0.00016 -0.00542 123 2S 0.00699 -0.00444 0.00028 -0.00004 -0.00293 124 17 C 1S 0.00024 -0.00041 0.00022 0.00167 -0.00023 125 2S -0.00102 0.00034 -0.00064 -0.00394 0.00088 126 2PX 0.00137 -0.00222 0.00005 0.00592 -0.00282 127 2PY -0.00133 0.00212 0.00034 -0.00294 0.00130 128 2PZ -0.00356 0.00207 -0.00017 -0.00763 -0.00075 129 3S -0.00243 0.00058 -0.00103 -0.00415 -0.00028 130 3PX 0.00040 -0.00049 0.00045 0.00224 -0.00085 131 3PY 0.00021 -0.00087 -0.00074 -0.00250 0.00191 132 3PZ -0.00208 0.00071 -0.00034 -0.00402 -0.00093 133 4XX -0.00017 0.00030 -0.00002 0.00007 0.00008 134 4YY 0.00027 -0.00027 -0.00004 0.00005 -0.00013 135 4ZZ -0.00002 0.00011 0.00010 0.00010 -0.00014 136 4XY -0.00003 -0.00002 0.00004 0.00034 -0.00003 137 4XZ 0.00016 -0.00030 -0.00002 0.00018 0.00016 138 4YZ 0.00007 0.00009 0.00007 -0.00006 -0.00013 139 18 H 1S 0.00006 0.00002 0.00003 0.00229 -0.00045 140 2S -0.00025 0.00087 0.00053 0.00355 -0.00119 141 19 O 1S -0.00006 -0.00008 0.00016 0.00004 0.00019 142 2S 0.00000 0.00008 -0.00040 -0.00010 -0.00023 143 2PX -0.00124 0.00054 -0.00056 0.00056 -0.00079 144 2PY -0.00068 0.00075 0.00016 0.00031 -0.00002 145 2PZ -0.00088 -0.00066 -0.00125 -0.00040 -0.00035 146 3S 0.00020 0.00030 -0.00032 -0.00004 -0.00155 147 3PX -0.00090 0.00056 -0.00027 0.00049 -0.00083 148 3PY -0.00056 0.00065 0.00003 0.00019 -0.00026 149 3PZ -0.00056 -0.00050 -0.00093 -0.00041 -0.00022 150 4XX -0.00005 0.00000 -0.00008 -0.00005 0.00002 151 4YY -0.00003 0.00002 -0.00001 0.00003 0.00004 152 4ZZ 0.00000 0.00000 0.00002 0.00003 0.00011 153 4XY 0.00000 -0.00001 0.00001 0.00002 -0.00006 154 4XZ -0.00001 -0.00001 0.00002 -0.00001 -0.00001 155 4YZ -0.00006 0.00000 -0.00006 0.00002 0.00000 156 20 C 1S 0.00002 -0.00012 -0.00016 -0.00041 -0.00004 157 2S -0.00040 0.00031 0.00012 0.00086 0.00001 158 2PX -0.00049 0.00035 0.00022 0.00078 -0.00001 159 2PY 0.00019 0.00019 0.00030 0.00074 -0.00038 160 2PZ 0.00019 -0.00026 0.00076 0.00081 -0.00023 161 3S -0.00048 0.00054 0.00011 0.00130 0.00006 162 3PX -0.00014 -0.00014 -0.00004 -0.00013 0.00001 163 3PY -0.00003 0.00012 -0.00025 0.00003 -0.00028 164 3PZ 0.00011 -0.00031 0.00032 0.00060 -0.00024 165 4XX -0.00002 -0.00007 -0.00004 -0.00005 -0.00001 166 4YY 0.00003 -0.00002 -0.00003 -0.00002 -0.00001 167 4ZZ 0.00002 0.00008 0.00007 0.00004 0.00003 168 4XY 0.00003 -0.00006 0.00001 -0.00001 0.00001 169 4XZ 0.00000 -0.00001 -0.00001 -0.00004 0.00000 170 4YZ 0.00002 -0.00005 0.00001 -0.00004 0.00000 171 21 H 1S 0.00002 -0.00028 -0.00025 -0.00039 -0.00002 172 2S 0.00013 -0.00071 -0.00030 -0.00086 -0.00011 173 22 H 1S -0.00010 0.00017 0.00054 0.00056 0.00000 174 2S 0.00017 0.00023 0.00043 -0.00026 0.00019 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 0.00025 -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 86 87 88 89 90 86 11 H 1S 0.21376 87 2S 0.16696 0.15915 88 12 H 1S -0.02492 -0.04818 0.21436 89 2S -0.04794 -0.05034 0.17097 0.15412 90 13 C 1S -0.00038 0.00016 -0.00054 -0.00086 2.05400 91 2S -0.00004 -0.00285 0.00087 0.00173 -0.06268 92 2PX 0.00897 0.02542 -0.00570 0.00197 -0.00303 93 2PY 0.00157 0.00371 -0.00267 -0.00751 -0.00246 94 2PZ 0.02116 0.04048 -0.00376 0.01752 0.00138 95 3S 0.01218 0.01052 0.01511 0.01455 -0.17256 96 3PX 0.00492 0.01541 -0.01028 -0.00309 0.00391 97 3PY 0.01198 0.01649 -0.00107 -0.00193 0.00389 98 3PZ 0.01901 0.03228 0.00043 0.01509 -0.00139 99 4XX 0.00034 0.00046 0.00038 0.00069 -0.01715 100 4YY 0.00027 0.00027 -0.00042 -0.00073 -0.01789 101 4ZZ -0.00025 -0.00029 0.00039 0.00030 -0.01234 102 4XY -0.00123 -0.00204 0.00008 0.00060 0.00246 103 4XZ -0.00014 -0.00021 -0.00044 -0.00064 0.00355 104 4YZ 0.00042 0.00220 -0.00102 -0.00048 -0.00116 105 14 H 1S 0.00327 0.00828 -0.00086 -0.00033 -0.06269 106 2S 0.01132 0.02019 -0.00114 -0.00117 -0.01614 107 15 C 1S 0.00670 0.01263 0.00809 0.01139 -0.00327 108 2S -0.01947 -0.02759 -0.02104 -0.02501 0.00880 109 2PX 0.01730 0.05739 -0.01316 -0.03087 0.00950 110 2PY 0.00056 0.00570 0.00153 0.00402 -0.01218 111 2PZ -0.02915 -0.05125 -0.03010 -0.05822 -0.00501 112 3S -0.01624 -0.03634 -0.02840 -0.02866 0.00314 113 3PX 0.00018 0.01454 0.00082 -0.00679 0.00763 114 3PY -0.00805 0.00060 -0.00471 -0.00298 -0.00225 115 3PZ -0.01933 -0.01942 -0.01448 -0.02283 -0.00435 116 4XX 0.00183 0.00381 0.00026 0.00218 0.00051 117 4YY -0.00265 -0.00182 -0.00289 -0.00239 -0.00150 118 4ZZ 0.00325 -0.00017 0.00522 0.00199 0.00046 119 4XY -0.00026 -0.00188 -0.00021 0.00047 0.00120 120 4XZ -0.00695 -0.00644 0.00622 0.00683 -0.00020 121 4YZ 0.00211 0.00321 0.00200 0.00313 -0.00062 122 16 H 1S -0.01146 -0.00984 -0.01320 -0.01280 -0.00791 123 2S -0.00788 -0.00373 -0.01061 -0.00999 -0.01080 124 17 C 1S -0.00777 -0.01015 0.00363 0.00399 0.02004 125 2S 0.01915 0.02793 -0.01011 -0.00996 -0.03975 126 2PX -0.02530 -0.03861 0.00549 0.02049 -0.00144 127 2PY 0.01287 0.01835 -0.00453 0.00120 0.08537 128 2PZ 0.01603 0.05537 -0.01994 -0.00795 0.00064 129 3S 0.02127 0.03279 -0.01745 -0.01824 -0.00003 130 3PX -0.01328 -0.01714 0.00667 0.01460 -0.00381 131 3PY 0.02402 0.03131 -0.00310 -0.00113 0.01109 132 3PZ 0.01042 0.03562 -0.01372 -0.00148 0.00148 133 4XX 0.00039 0.00005 0.00015 0.00090 0.00335 134 4YY 0.00039 0.00022 -0.00054 -0.00033 -0.00582 135 4ZZ -0.00231 -0.00241 0.00033 -0.00035 0.00254 136 4XY -0.00140 -0.00318 0.00060 0.00064 0.00029 137 4XZ 0.00102 0.00084 0.00152 0.00177 -0.00066 138 4YZ -0.00065 -0.00078 -0.00024 -0.00152 -0.00017 139 18 H 1S -0.00671 -0.01873 0.00195 0.00881 0.01320 140 2S -0.01899 -0.03342 0.00472 0.01151 0.01604 141 19 O 1S 0.00043 -0.00016 0.00030 0.00038 0.00131 142 2S -0.00049 0.00112 -0.00076 0.00004 -0.00367 143 2PX -0.00284 -0.01780 0.00029 -0.00766 -0.01074 144 2PY -0.00249 0.00813 0.00247 0.00237 0.00080 145 2PZ 0.00378 -0.01644 -0.00409 -0.01191 -0.00083 146 3S -0.00546 -0.00421 -0.00192 -0.00502 -0.00364 147 3PX -0.00432 -0.01866 0.00042 -0.00672 -0.00734 148 3PY -0.00270 0.00612 0.00155 0.00086 0.00038 149 3PZ 0.00324 -0.01134 -0.00383 -0.00944 -0.00195 150 4XX 0.00057 0.00084 -0.00038 -0.00037 0.00009 151 4YY -0.00003 0.00043 0.00009 0.00026 -0.00034 152 4ZZ 0.00006 -0.00026 0.00012 0.00050 -0.00029 153 4XY -0.00027 -0.00062 -0.00007 -0.00041 -0.00039 154 4XZ 0.00007 -0.00028 -0.00003 -0.00009 -0.00005 155 4YZ 0.00000 -0.00050 -0.00003 -0.00013 -0.00003 156 20 C 1S 0.00233 0.00146 -0.00163 -0.00216 -0.00033 157 2S -0.00615 -0.00489 0.00392 0.00597 0.00092 158 2PX -0.00387 -0.00469 0.00293 0.00606 0.00180 159 2PY -0.00439 -0.00612 0.00113 0.00309 -0.00331 160 2PZ -0.00981 -0.00128 0.00500 0.00661 0.00010 161 3S -0.01085 -0.00925 0.00605 0.00727 0.00116 162 3PX 0.00304 0.00217 -0.00275 -0.00153 -0.00071 163 3PY 0.00170 0.00522 -0.00227 -0.00166 -0.00166 164 3PZ -0.01098 -0.00187 0.00368 0.00372 -0.00097 165 4XX 0.00048 0.00076 -0.00051 -0.00060 -0.00048 166 4YY 0.00008 0.00094 -0.00025 0.00000 0.00036 167 4ZZ -0.00030 -0.00157 0.00030 0.00018 0.00017 168 4XY 0.00021 0.00155 -0.00012 0.00044 0.00013 169 4XZ 0.00041 0.00100 -0.00029 -0.00012 0.00007 170 4YZ 0.00009 0.00303 -0.00004 0.00053 0.00029 171 21 H 1S 0.00242 0.00384 -0.00205 -0.00335 -0.00200 172 2S 0.00555 0.00907 -0.00568 -0.00703 -0.00364 173 22 H 1S -0.00329 -0.00317 0.00352 0.00527 0.00080 174 2S 0.00824 -0.00070 -0.00105 0.00009 0.00129 175 23 O 1S 0.00102 -0.00376 -0.00142 -0.00134 -0.00025 176 2S -0.00343 0.00515 0.00191 0.00159 0.00096 177 2PX -0.00280 0.02589 0.00503 0.01225 -0.00242 178 2PY -0.00220 0.03112 -0.00124 -0.00013 0.00238 179 2PZ -0.01265 0.05330 0.00447 0.02215 -0.00015 180 3S 0.00104 0.01847 0.01187 0.00866 0.00031 181 3PX 0.00188 0.02521 0.00409 0.00832 -0.00243 182 3PY -0.00066 0.02181 -0.00491 -0.00376 0.00214 183 3PZ -0.00834 0.03920 0.00073 0.01203 -0.00020 184 4XX -0.00095 -0.00059 0.00048 0.00132 -0.00003 185 4YY -0.00076 -0.00272 -0.00012 -0.00018 0.00004 186 4ZZ 0.00027 0.00057 -0.00138 -0.00159 0.00029 187 4XY -0.00007 -0.00063 -0.00018 -0.00039 0.00008 188 4XZ 0.00075 0.00107 -0.00040 0.00006 0.00002 189 4YZ 0.00080 -0.00166 -0.00042 -0.00126 -0.00002 91 92 93 94 95 91 2S 0.32459 92 2PX -0.00028 0.39152 93 2PY 0.00475 -0.00661 0.42446 94 2PZ 0.00186 -0.02663 0.00416 0.35113 95 3S 0.26702 0.00480 -0.02191 -0.00618 0.27813 96 3PX 0.00385 0.15707 0.00983 0.03965 -0.01286 97 3PY -0.02323 0.01828 0.13335 -0.00419 -0.01705 98 3PZ -0.00147 0.04069 -0.00281 0.21645 0.00125 99 4XX -0.00314 -0.00115 -0.01404 -0.00029 -0.00096 100 4YY -0.00074 0.00435 0.01044 -0.00193 -0.00163 101 4ZZ -0.01296 -0.00017 -0.00346 0.00090 -0.00892 102 4XY -0.00481 -0.01188 0.00402 0.01228 -0.00667 103 4XZ -0.00720 -0.00021 0.00812 -0.00095 -0.00706 104 4YZ 0.00238 0.01235 -0.00200 0.00676 0.00228 105 14 H 1S 0.11750 0.19267 -0.15415 -0.09483 0.11584 106 2S 0.03035 0.17595 -0.12996 -0.08545 0.04425 107 15 C 1S 0.00742 -0.00497 0.01014 0.00207 -0.00297 108 2S -0.01835 0.01243 -0.03036 -0.00733 -0.02632 109 2PX -0.02788 0.00602 -0.03378 -0.02107 0.00961 110 2PY 0.02664 -0.00699 0.03438 0.00300 0.09537 111 2PZ 0.01503 -0.02591 0.01564 -0.03046 -0.01389 112 3S -0.01259 0.04362 -0.02194 -0.00295 -0.02018 113 3PX -0.01725 0.01550 -0.03568 -0.01537 0.00344 114 3PY 0.00833 -0.00743 -0.00190 -0.00705 0.03603 115 3PZ 0.00989 -0.02580 0.01588 -0.01921 -0.00078 116 4XX -0.00114 0.00462 -0.00155 0.00777 -0.00170 117 4YY 0.00352 -0.00149 0.00691 0.00065 0.00639 118 4ZZ -0.00086 -0.00316 -0.00174 -0.00844 -0.00203 119 4XY -0.00225 0.00071 -0.00607 -0.00143 -0.00230 120 4XZ 0.00064 0.00325 0.00012 0.00652 -0.00021 121 4YZ 0.00107 -0.00114 0.00301 -0.00094 0.00166 122 16 H 1S 0.01668 -0.00139 0.02922 0.00044 0.05711 123 2S 0.02234 -0.00877 0.05350 0.00564 0.05663 124 17 C 1S -0.03975 -0.00143 -0.08537 0.00058 -0.00002 125 2S 0.06838 0.00854 0.17105 -0.00174 0.02931 126 2PX 0.00856 0.08620 0.01064 0.11412 -0.01881 127 2PY -0.17105 -0.01066 -0.31044 0.00464 -0.13145 128 2PZ -0.00188 0.11411 -0.00500 0.26101 -0.00469 129 3S 0.02931 -0.01884 0.13144 -0.00462 -0.01839 130 3PX 0.00255 0.06663 0.01792 0.08326 -0.00614 131 3PY -0.04106 0.00191 -0.08628 -0.00132 -0.01530 132 3PZ 0.00113 0.07725 -0.00813 0.18319 -0.00678 133 4XX -0.00751 0.00077 -0.01102 0.00038 -0.00723 134 4YY 0.01031 -0.00086 0.00475 0.00064 0.01010 135 4ZZ -0.00552 0.00058 -0.00800 -0.00128 -0.00391 136 4XY -0.00005 -0.01440 0.00082 -0.00007 -0.00255 137 4XZ 0.00155 0.00064 0.00250 0.00027 0.00284 138 4YZ 0.00001 -0.00009 -0.00036 -0.01440 0.00143 139 18 H 1S -0.02667 -0.01733 -0.04299 0.00898 -0.04593 140 2S -0.02654 -0.04734 -0.07788 0.02246 -0.04419 141 19 O 1S -0.00325 0.00792 0.00276 0.00031 -0.00264 142 2S 0.00741 -0.01462 -0.00730 0.00301 -0.00079 143 2PX 0.02804 -0.04571 -0.01873 0.01297 0.04670 144 2PY 0.00592 -0.00505 0.00053 -0.00388 -0.05804 145 2PZ -0.00103 0.00132 -0.00256 0.01806 0.07118 146 3S 0.01689 -0.06025 -0.01234 -0.01719 0.01814 147 3PX 0.02206 -0.04491 -0.01189 0.00258 0.03702 148 3PY 0.00502 -0.00920 -0.00088 -0.00489 -0.03895 149 3PZ 0.00079 0.00281 -0.00306 0.01965 0.05336 150 4XX -0.00081 0.00287 0.00047 0.00075 -0.00022 151 4YY -0.00004 0.00105 -0.00004 0.00110 -0.00365 152 4ZZ -0.00056 0.00165 -0.00056 0.00173 -0.00021 153 4XY 0.00135 -0.00213 -0.00061 0.00034 0.00095 154 4XZ -0.00014 0.00043 0.00005 0.00006 0.00116 155 4YZ -0.00011 0.00026 -0.00031 0.00086 0.00211 156 20 C 1S 0.00022 -0.00126 -0.00142 0.00021 0.00293 157 2S -0.00168 0.00426 0.00085 0.00154 -0.00665 158 2PX -0.00340 0.00724 0.00288 0.00203 -0.01912 159 2PY 0.00527 -0.00898 -0.00407 0.00698 0.02178 160 2PZ 0.00005 -0.00452 -0.00073 -0.00889 -0.00632 161 3S -0.00176 0.00630 0.01153 -0.00493 -0.00631 162 3PX 0.00114 -0.00075 0.00570 0.00049 -0.00099 163 3PY 0.00374 -0.00654 -0.00236 0.00361 -0.00104 164 3PZ 0.00163 -0.00866 -0.00177 -0.00633 0.00981 165 4XX 0.00108 -0.00217 -0.00108 0.00000 0.00393 166 4YY -0.00096 0.00180 0.00027 0.00087 0.00011 167 4ZZ -0.00026 0.00074 0.00012 -0.00054 -0.00429 168 4XY -0.00066 0.00064 0.00041 -0.00103 0.00114 169 4XZ -0.00024 0.00050 -0.00024 0.00054 0.00090 170 4YZ -0.00038 0.00037 0.00044 -0.00130 -0.00362 171 21 H 1S 0.00420 -0.00883 -0.00318 -0.00027 0.01963 172 2S 0.00726 -0.01711 -0.00411 -0.00176 0.03038 173 22 H 1S -0.00082 0.00181 0.00090 -0.00302 -0.01735 174 2S -0.00190 0.00657 -0.00040 0.00089 -0.03031 175 23 O 1S 0.00110 0.00118 0.00026 0.00413 -0.00416 176 2S -0.00323 -0.00115 -0.00140 -0.00616 0.00982 177 2PX 0.00361 -0.02379 -0.00030 -0.02765 0.03434 178 2PY -0.00165 0.00484 -0.00098 -0.00008 -0.03531 179 2PZ -0.00183 -0.00183 0.00044 -0.00231 0.01520 180 3S -0.00517 -0.00963 0.00013 -0.03688 0.01845 181 3PX 0.00280 -0.01972 0.00225 -0.02934 0.02591 182 3PY -0.00227 0.00674 0.00043 0.00129 -0.02889 183 3PZ -0.00106 0.00023 0.00052 0.00076 0.01372 184 4XX 0.00017 0.00065 -0.00019 0.00230 0.00044 185 4YY -0.00004 0.00037 -0.00005 0.00132 0.00068 186 4ZZ -0.00050 0.00071 -0.00043 0.00078 -0.00147 187 4XY -0.00009 0.00065 -0.00016 0.00126 -0.00158 188 4XZ -0.00005 0.00034 0.00004 0.00025 -0.00054 189 4YZ 0.00017 -0.00015 0.00022 -0.00021 -0.00036 96 97 98 99 100 96 3PX 0.07854 97 3PY 0.01036 0.05707 98 3PZ 0.04548 -0.00105 0.14471 99 4XX -0.00033 -0.00329 0.00000 0.00096 100 4YY 0.00161 0.00238 -0.00059 -0.00037 0.00082 101 4ZZ -0.00048 0.00014 0.00035 0.00027 0.00000 102 4XY -0.00220 0.00023 0.00565 -0.00003 -0.00001 103 4XZ 0.00020 0.00242 -0.00035 -0.00021 0.00027 104 4YZ 0.00610 -0.00013 0.00631 0.00011 0.00001 105 14 H 1S 0.06127 -0.04351 -0.02992 0.00404 -0.00145 106 2S 0.05409 -0.02565 -0.02532 0.00420 -0.00131 107 15 C 1S 0.00467 0.00112 -0.00264 -0.00004 -0.00070 108 2S 0.00530 -0.01571 -0.00326 0.00006 0.00139 109 2PX -0.01958 0.00371 -0.00849 0.00044 0.00288 110 2PY -0.00848 0.04566 0.00379 -0.00016 -0.00286 111 2PZ -0.00448 -0.01445 -0.04034 -0.00016 -0.00156 112 3S 0.01798 -0.00349 0.00662 0.00010 0.00086 113 3PX -0.00547 -0.00390 -0.00451 0.00125 0.00061 114 3PY -0.00729 0.00644 -0.00477 -0.00021 -0.00066 115 3PZ -0.00960 -0.00592 -0.02332 -0.00033 -0.00031 116 4XX 0.00262 -0.00073 0.00607 0.00001 0.00021 117 4YY -0.00054 0.00400 0.00017 -0.00019 -0.00008 118 4ZZ -0.00253 -0.00188 -0.00604 0.00004 -0.00003 119 4XY 0.00051 -0.00189 -0.00088 0.00026 -0.00026 120 4XZ 0.00281 -0.00041 0.00456 0.00006 -0.00019 121 4YZ -0.00098 0.00121 -0.00017 -0.00009 0.00014 122 16 H 1S -0.00345 0.03047 0.00149 -0.00069 -0.00105 123 2S -0.00385 0.03859 0.00252 -0.00115 -0.00100 124 17 C 1S -0.00381 -0.01108 0.00146 0.00335 -0.00582 125 2S 0.00256 0.04106 0.00117 -0.00751 0.01031 126 2PX 0.06662 -0.00192 0.07726 0.00077 -0.00086 127 2PY -0.01795 -0.08629 0.00796 0.01102 -0.00475 128 2PZ 0.08322 0.00118 0.18321 0.00039 0.00062 129 3S -0.00614 0.01529 -0.00678 -0.00724 0.01010 130 3PX 0.04423 0.00748 0.06093 0.00027 -0.00005 131 3PY -0.00749 -0.01462 0.00276 0.00353 -0.00156 132 3PZ 0.06090 -0.00283 0.12778 0.00070 0.00014 133 4XX 0.00027 -0.00353 0.00070 0.00042 -0.00016 134 4YY -0.00005 0.00156 0.00015 -0.00016 -0.00004 135 4ZZ -0.00007 -0.00216 -0.00102 0.00033 -0.00036 136 4XY -0.00538 -0.00151 -0.00252 0.00004 -0.00009 137 4XZ 0.00036 0.00154 0.00050 -0.00003 -0.00015 138 4YZ -0.00241 0.00044 -0.00903 0.00001 0.00004 139 18 H 1S -0.00297 -0.02236 0.00146 0.00150 0.00122 140 2S -0.01166 -0.03624 0.00469 0.00295 -0.00164 141 19 O 1S 0.00349 0.00618 0.00124 0.00025 0.00011 142 2S -0.00258 -0.01400 -0.00099 -0.00048 -0.00011 143 2PX -0.03137 -0.03729 0.00795 -0.00343 0.00142 144 2PY 0.02944 0.00032 -0.01518 -0.00023 0.00056 145 2PZ -0.03082 -0.01785 0.02821 -0.00044 0.00063 146 3S -0.03043 -0.02537 -0.01925 -0.00074 -0.00049 147 3PX -0.02979 -0.02762 0.00022 -0.00244 0.00089 148 3PY 0.01740 -0.00190 -0.01256 -0.00020 0.00043 149 3PZ -0.02133 -0.01538 0.02432 -0.00094 0.00068 150 4XX 0.00143 0.00019 0.00124 0.00011 0.00002 151 4YY 0.00231 0.00057 0.00017 0.00000 0.00004 152 4ZZ 0.00066 0.00026 0.00131 -0.00002 -0.00003 153 4XY -0.00083 -0.00138 -0.00017 -0.00016 0.00007 154 4XZ -0.00047 0.00006 0.00040 0.00005 0.00000 155 4YZ -0.00078 -0.00061 0.00120 0.00004 -0.00001 156 20 C 1S -0.00194 -0.00103 0.00015 -0.00010 -0.00002 157 2S 0.00394 0.00306 0.00180 0.00037 -0.00014 158 2PX 0.00929 0.00827 0.00169 0.00062 -0.00037 159 2PY -0.01305 -0.00336 0.00690 -0.00041 -0.00032 160 2PZ -0.00230 0.00099 -0.00957 -0.00049 0.00007 161 3S 0.00392 0.00662 -0.00221 0.00016 -0.00014 162 3PX 0.00036 0.00335 0.00060 -0.00002 0.00000 163 3PY -0.00040 -0.00359 0.00015 -0.00021 -0.00009 164 3PZ -0.00866 -0.00316 -0.00609 -0.00066 0.00018 165 4XX -0.00216 -0.00140 -0.00003 -0.00013 0.00008 166 4YY 0.00073 0.00002 0.00101 0.00011 -0.00005 167 4ZZ 0.00168 0.00112 -0.00079 0.00004 -0.00003 168 4XY -0.00058 0.00146 -0.00047 0.00006 -0.00004 169 4XZ -0.00009 -0.00041 0.00052 0.00003 -0.00001 170 4YZ 0.00203 0.00076 -0.00184 0.00007 -0.00001 171 21 H 1S -0.00989 -0.00683 0.00017 -0.00051 0.00034 172 2S -0.01709 -0.00972 -0.00145 -0.00095 0.00054 173 22 H 1S 0.00572 0.00497 -0.00433 0.00009 -0.00011 174 2S 0.01336 0.00727 -0.00167 0.00060 -0.00024 175 23 O 1S 0.00247 -0.00237 0.00262 -0.00007 -0.00007 176 2S -0.00543 0.00616 -0.00296 0.00028 0.00007 177 2PX -0.02422 0.01140 -0.02261 -0.00028 0.00038 178 2PY 0.02461 -0.01081 -0.01098 -0.00010 0.00037 179 2PZ 0.00024 -0.00295 -0.00788 0.00002 -0.00009 180 3S -0.01606 0.00810 -0.02377 -0.00007 0.00035 181 3PX -0.01988 0.00973 -0.02265 -0.00026 0.00026 182 3PY 0.01990 -0.00720 -0.00669 -0.00004 0.00033 183 3PZ 0.00029 -0.00129 -0.00417 -0.00001 -0.00002 184 4XX 0.00054 -0.00040 0.00161 0.00002 -0.00002 185 4YY -0.00038 0.00053 0.00141 0.00002 -0.00002 186 4ZZ 0.00091 -0.00015 0.00040 0.00008 -0.00005 187 4XY 0.00121 -0.00062 0.00090 0.00006 -0.00006 188 4XZ 0.00053 -0.00012 0.00005 0.00000 0.00000 189 4YZ -0.00015 0.00008 -0.00003 -0.00005 0.00003 101 102 103 104 105 101 4ZZ 0.00083 102 4XY 0.00017 0.00151 103 4XZ 0.00007 0.00025 0.00051 104 4YZ -0.00019 -0.00043 -0.00004 0.00086 105 14 H 1S -0.00363 -0.01325 -0.00579 0.00660 0.21642 106 2S -0.00059 -0.01229 -0.00378 0.00605 0.16937 107 15 C 1S -0.00004 0.00166 -0.00001 -0.00088 -0.00740 108 2S 0.00013 -0.00340 0.00025 0.00189 0.01695 109 2PX -0.00045 -0.00836 -0.00060 0.00510 0.03330 110 2PY -0.00003 0.00492 -0.00003 -0.00263 -0.01818 111 2PZ 0.00008 0.00518 0.00068 -0.00066 -0.01773 112 3S 0.00006 -0.00552 -0.00036 0.00276 0.03327 113 3PX -0.00007 -0.00399 -0.00040 0.00264 0.02686 114 3PY 0.00002 0.00268 0.00042 -0.00127 -0.00601 115 3PZ -0.00046 0.00235 0.00067 -0.00073 -0.01480 116 4XX -0.00002 0.00010 0.00001 0.00033 0.00071 117 4YY -0.00013 0.00018 0.00005 -0.00009 -0.00235 118 4ZZ 0.00009 -0.00003 0.00001 -0.00036 0.00033 119 4XY 0.00018 0.00023 -0.00004 -0.00023 0.00103 120 4XZ 0.00003 0.00033 0.00002 0.00015 -0.00050 121 4YZ -0.00014 -0.00024 0.00004 -0.00009 -0.00042 122 16 H 1S -0.00035 0.00167 0.00021 -0.00090 -0.00969 123 2S -0.00063 0.00207 0.00024 -0.00121 -0.02008 124 17 C 1S 0.00254 -0.00029 -0.00066 0.00016 0.01320 125 2S -0.00552 0.00005 0.00155 0.00000 -0.02667 126 2PX 0.00057 0.01440 0.00065 0.00009 -0.01733 127 2PY 0.00800 0.00082 -0.00250 -0.00039 0.04298 128 2PZ -0.00126 0.00007 0.00026 0.01440 0.00902 129 3S -0.00391 0.00255 0.00285 -0.00142 -0.04593 130 3PX -0.00006 0.00538 0.00036 0.00241 -0.00298 131 3PY 0.00216 -0.00150 -0.00154 0.00043 0.02236 132 3PZ -0.00101 0.00251 0.00050 0.00903 0.00148 133 4XX 0.00033 -0.00004 -0.00003 -0.00001 0.00151 134 4YY -0.00036 0.00009 -0.00015 -0.00004 0.00121 135 4ZZ 0.00035 -0.00003 -0.00004 0.00005 0.00125 136 4XY 0.00003 0.00096 0.00003 -0.00074 -0.00831 137 4XZ -0.00004 -0.00003 0.00003 -0.00003 -0.00019 138 4YZ -0.00005 -0.00074 0.00003 -0.00016 0.00405 139 18 H 1S 0.00125 0.00831 -0.00019 -0.00405 -0.02049 140 2S 0.00186 0.00870 -0.00061 -0.00415 -0.02553 141 19 O 1S 0.00013 -0.00015 0.00009 0.00035 0.00192 142 2S 0.00013 0.00031 -0.00025 -0.00057 -0.00325 143 2PX 0.00176 0.00041 -0.00175 -0.00246 -0.01304 144 2PY 0.00086 0.00006 0.00027 0.00047 -0.00114 145 2PZ 0.00133 0.00035 -0.00028 -0.00095 -0.00600 146 3S -0.00072 0.00107 -0.00002 -0.00263 -0.01641 147 3PX 0.00106 0.00051 -0.00105 -0.00231 -0.01370 148 3PY 0.00049 0.00011 0.00022 0.00020 -0.00218 149 3PZ 0.00123 0.00036 -0.00038 -0.00076 -0.00476 150 4XX 0.00002 -0.00005 0.00001 0.00018 0.00090 151 4YY 0.00006 0.00003 0.00000 0.00008 0.00017 152 4ZZ 0.00008 0.00000 -0.00005 0.00003 0.00039 153 4XY 0.00007 0.00002 -0.00005 -0.00012 -0.00068 154 4XZ -0.00003 0.00000 -0.00001 0.00002 0.00016 155 4YZ 0.00005 0.00001 -0.00001 0.00001 -0.00004 156 20 C 1S -0.00014 -0.00006 -0.00009 -0.00011 0.00008 157 2S 0.00023 0.00015 0.00006 0.00036 0.00070 158 2PX 0.00008 0.00021 0.00035 0.00049 0.00077 159 2PY -0.00041 0.00063 -0.00042 -0.00058 -0.00349 160 2PZ 0.00008 -0.00028 -0.00014 -0.00056 0.00023 161 3S 0.00024 0.00006 0.00017 0.00021 -0.00066 162 3PX -0.00002 0.00007 0.00014 0.00013 -0.00196 163 3PY -0.00010 0.00050 -0.00012 -0.00029 -0.00281 164 3PZ 0.00044 -0.00025 -0.00029 -0.00061 -0.00165 165 4XX 0.00008 -0.00004 -0.00010 -0.00006 -0.00029 166 4YY -0.00002 0.00004 0.00007 0.00005 0.00015 167 4ZZ -0.00005 -0.00001 0.00001 0.00003 0.00043 168 4XY -0.00007 -0.00007 0.00001 0.00008 0.00049 169 4XZ -0.00001 0.00001 0.00000 0.00002 0.00012 170 4YZ -0.00002 -0.00004 0.00005 0.00011 0.00037 171 21 H 1S 0.00022 -0.00013 -0.00037 -0.00028 -0.00158 172 2S 0.00032 -0.00025 -0.00051 -0.00061 -0.00373 173 22 H 1S -0.00016 -0.00005 0.00008 0.00003 0.00126 174 2S -0.00075 0.00008 0.00032 0.00037 0.00307 175 23 O 1S 0.00004 0.00036 0.00003 0.00003 -0.00107 176 2S -0.00009 -0.00069 -0.00007 0.00015 0.00251 177 2PX 0.00034 -0.00170 -0.00074 0.00065 0.00240 178 2PY 0.00028 0.00008 0.00053 0.00003 0.00021 179 2PZ 0.00012 0.00014 0.00026 0.00064 -0.00132 180 3S 0.00006 -0.00294 -0.00027 -0.00096 0.00774 181 3PX 0.00019 -0.00183 -0.00058 0.00018 0.00293 182 3PY 0.00013 0.00025 0.00052 0.00016 0.00010 183 3PZ 0.00012 0.00018 0.00015 0.00072 -0.00061 184 4XX 0.00002 0.00012 -0.00001 0.00005 -0.00031 185 4YY -0.00001 0.00007 0.00000 0.00006 -0.00015 186 4ZZ -0.00001 0.00006 0.00002 0.00011 0.00014 187 4XY -0.00001 0.00010 0.00002 0.00001 -0.00015 188 4XZ 0.00000 0.00001 0.00001 0.00000 0.00000 189 4YZ 0.00000 -0.00001 0.00000 -0.00006 -0.00010 106 107 108 109 110 106 2S 0.15345 107 15 C 1S -0.01142 2.05294 108 2S 0.02086 -0.05108 0.30957 109 2PX 0.06372 0.00160 -0.00242 0.39097 110 2PY -0.03097 -0.00445 0.00085 0.00039 0.40663 111 2PZ -0.03800 0.00024 0.00629 -0.00372 -0.00296 112 3S 0.04005 -0.22046 0.29871 -0.02785 -0.00124 113 3PX 0.03863 0.00018 0.00403 0.15873 0.00364 114 3PY -0.01543 0.01952 -0.00223 0.01171 0.16004 115 3PZ -0.02357 0.00316 -0.00385 0.01340 -0.00114 116 4XX 0.00140 -0.01369 -0.00721 0.00189 -0.00904 117 4YY -0.00308 -0.01740 0.00096 0.00103 0.02259 118 4ZZ -0.00013 -0.01373 -0.00673 -0.00271 -0.00948 119 4XY 0.00026 -0.00012 0.00018 -0.01211 0.00140 120 4XZ -0.00158 -0.00009 0.00010 -0.01379 0.00027 121 4YZ 0.00020 -0.00009 -0.00008 0.00077 -0.00117 122 16 H 1S -0.01612 -0.05561 0.10460 0.00637 0.26792 123 2S -0.02472 -0.01434 0.02554 0.01044 0.23917 124 17 C 1S 0.01604 0.01179 -0.01945 -0.05694 0.02737 125 2S -0.02654 -0.02285 0.03533 0.11873 -0.05228 126 2PX -0.04734 0.05019 -0.09961 -0.20253 0.09728 127 2PY 0.07786 -0.02565 0.05667 0.12419 -0.05165 128 2PZ 0.02253 -0.02581 0.05224 0.12641 -0.05108 129 3S -0.04419 0.02296 -0.00129 0.11263 -0.09433 130 3PX -0.01166 -0.00246 -0.01895 -0.08133 0.03853 131 3PY 0.03624 -0.00511 0.00337 0.07898 0.00793 132 3PZ 0.00472 0.00085 0.01037 0.04554 -0.02075 133 4XX 0.00295 -0.00329 0.00623 -0.00267 -0.00683 134 4YY -0.00164 0.00122 -0.00292 -0.00336 0.01093 135 4ZZ 0.00187 0.00010 -0.00025 -0.00041 -0.00007 136 4XY -0.00870 0.00390 -0.00699 -0.00763 -0.00296 137 4XZ -0.00062 0.00261 -0.00534 -0.00563 0.00517 138 4YZ 0.00415 -0.00197 0.00365 0.00630 0.00149 139 18 H 1S -0.02553 0.01132 -0.02355 -0.04732 -0.00063 140 2S -0.03384 0.01496 -0.02309 -0.08774 -0.00668 141 19 O 1S 0.00372 -0.00022 -0.00067 0.00082 0.00061 142 2S -0.00770 -0.00062 0.00255 -0.00549 -0.00301 143 2PX -0.03082 -0.00115 0.00942 -0.01090 -0.00778 144 2PY -0.00752 -0.00139 0.00684 -0.00747 -0.00977 145 2PZ -0.00821 0.00299 -0.00378 0.00709 0.00828 146 3S -0.02447 0.00529 -0.00197 0.00326 -0.00247 147 3PX -0.02655 0.00001 0.00778 -0.00990 -0.00791 148 3PY -0.00703 -0.00031 0.00503 -0.00228 -0.00985 149 3PZ -0.00801 0.00214 -0.00157 0.00403 0.00681 150 4XX 0.00108 0.00005 0.00000 0.00012 -0.00047 151 4YY 0.00005 -0.00036 0.00048 -0.00091 -0.00039 152 4ZZ 0.00064 -0.00061 0.00065 -0.00220 -0.00099 153 4XY -0.00158 0.00036 -0.00033 0.00078 0.00081 154 4XZ 0.00025 0.00006 -0.00015 0.00019 0.00024 155 4YZ -0.00003 -0.00009 0.00036 -0.00079 -0.00052 156 20 C 1S -0.00001 0.00098 -0.00191 0.00423 0.00054 157 2S 0.00166 -0.00215 0.00658 -0.01150 -0.00277 158 2PX 0.00380 -0.00283 0.00784 -0.01194 -0.00227 159 2PY -0.00558 -0.00135 0.00428 -0.01337 0.00409 160 2PZ 0.00096 0.00168 -0.00530 0.01032 0.00301 161 3S 0.00060 -0.00394 0.00685 -0.02097 -0.00566 162 3PX -0.00125 -0.00116 0.00116 -0.00256 -0.00053 163 3PY -0.00563 -0.00040 0.00089 -0.00860 -0.00043 164 3PZ -0.00252 0.00371 -0.00772 0.01916 0.00508 165 4XX -0.00088 0.00087 -0.00119 0.00294 0.00053 166 4YY 0.00033 0.00021 -0.00020 -0.00034 0.00010 167 4ZZ 0.00079 -0.00078 0.00120 -0.00238 -0.00083 168 4XY 0.00123 0.00055 -0.00099 0.00276 0.00080 169 4XZ 0.00008 0.00010 -0.00016 -0.00020 -0.00036 170 4YZ 0.00051 0.00077 -0.00127 0.00266 0.00039 171 21 H 1S -0.00429 0.00301 -0.00493 0.01087 0.00194 172 2S -0.00746 0.00587 -0.01060 0.02540 0.00556 173 22 H 1S 0.00304 -0.00242 0.00326 -0.00661 -0.00213 174 2S 0.00579 -0.00601 0.00839 -0.01780 -0.00510 175 23 O 1S -0.00274 -0.00212 0.00634 -0.01200 0.00073 176 2S 0.00675 0.00441 -0.01187 0.02521 -0.00241 177 2PX 0.00901 0.01911 -0.03413 0.07650 0.01384 178 2PY -0.00685 0.00467 -0.01089 0.01096 -0.00568 179 2PZ -0.00498 0.01712 -0.02228 0.04537 0.01767 180 3S 0.01550 0.00723 -0.02755 0.06944 -0.00081 181 3PX 0.00857 0.01399 -0.02848 0.06672 0.01036 182 3PY -0.00509 0.00369 -0.00691 0.00608 -0.00552 183 3PZ -0.00297 0.01544 -0.02195 0.04504 0.01906 184 4XX -0.00065 -0.00089 0.00162 -0.00662 -0.00171 185 4YY 0.00011 -0.00061 0.00147 -0.00077 0.00127 186 4ZZ 0.00019 0.00025 0.00012 0.00124 0.00009 187 4XY -0.00048 -0.00073 0.00181 -0.00393 -0.00076 188 4XZ -0.00014 -0.00009 0.00073 -0.00107 -0.00016 189 4YZ -0.00008 -0.00037 0.00037 -0.00039 0.00045 111 112 113 114 115 111 2PZ 0.38429 112 3S -0.03970 0.38040 113 3PX 0.00202 -0.00715 0.07246 114 3PY 0.02126 -0.03853 0.00744 0.08355 115 3PZ 0.16862 -0.03932 0.00559 0.01549 0.08284 116 4XX -0.00964 -0.00692 0.00065 -0.00303 -0.00371 117 4YY 0.00008 0.00384 0.00047 0.00795 0.00013 118 4ZZ 0.00959 -0.00737 -0.00111 -0.00290 0.00400 119 4XY 0.00049 0.00098 -0.00415 0.00025 -0.00015 120 4XZ -0.00168 0.00076 -0.00482 -0.00024 -0.00124 121 4YZ -0.01147 0.00123 0.00004 -0.00135 -0.00402 122 16 H 1S -0.00413 0.10882 0.00617 0.10078 -0.00382 123 2S -0.01026 0.03525 0.00482 0.08475 -0.00380 124 17 C 1S 0.02803 -0.00547 -0.01241 0.01089 0.00566 125 2S -0.06076 0.01790 0.03108 -0.02311 -0.01566 126 2PX 0.12444 -0.11595 -0.07995 0.04489 0.04487 127 2PY -0.06148 0.03042 0.06390 -0.00693 -0.03055 128 2PZ -0.01389 0.05838 0.05459 -0.02280 -0.00942 129 3S -0.02180 -0.05408 0.02515 -0.01685 0.00861 130 3PX 0.03076 -0.00880 -0.02847 0.00931 0.00533 131 3PY -0.04387 -0.00535 0.03443 0.00418 -0.01768 132 3PZ -0.00301 0.00599 0.01993 -0.00575 -0.00287 133 4XX -0.00629 0.00644 -0.00057 -0.00276 -0.00314 134 4YY 0.00182 -0.00273 -0.00162 0.00412 0.00095 135 4ZZ 0.00796 -0.00103 0.00077 0.00084 0.00309 136 4XY 0.00643 -0.00955 -0.00381 -0.00055 0.00332 137 4XZ -0.00417 -0.00354 -0.00217 0.00143 -0.00194 138 4YZ 0.00195 0.00349 0.00296 0.00098 0.00135 139 18 H 1S 0.02346 -0.05031 -0.02204 0.00711 0.00981 140 2S 0.04727 -0.04494 -0.03579 0.00488 0.01818 141 19 O 1S -0.00147 0.00858 -0.00087 -0.00295 -0.00220 142 2S -0.00100 -0.01770 0.00019 0.00555 0.00099 143 2PX -0.00294 -0.01723 -0.00540 0.01874 -0.00811 144 2PY -0.00561 -0.01291 -0.01868 0.00297 -0.01409 145 2PZ 0.00390 -0.01721 0.00322 0.01737 0.01235 146 3S 0.02708 -0.04122 0.00369 0.01218 0.02494 147 3PX 0.00440 -0.00897 -0.00585 0.01179 -0.00183 148 3PY -0.00098 -0.01284 -0.01276 0.00267 -0.00706 149 3PZ 0.00236 -0.01262 0.00067 0.01446 0.00820 150 4XX -0.00057 -0.00088 0.00014 0.00016 -0.00030 151 4YY -0.00145 0.00037 -0.00080 0.00006 -0.00180 152 4ZZ -0.00190 0.00323 -0.00126 -0.00143 -0.00132 153 4XY 0.00093 -0.00167 0.00041 0.00111 0.00032 154 4XZ 0.00022 -0.00026 0.00049 0.00010 0.00018 155 4YZ -0.00054 -0.00024 -0.00036 0.00032 -0.00009 156 20 C 1S 0.00198 -0.00493 0.00079 0.00010 0.00134 157 2S -0.00578 0.00609 -0.00108 0.00298 -0.00718 158 2PX -0.00757 0.01991 0.00083 -0.00017 -0.01762 159 2PY 0.00104 -0.00013 0.00377 0.01078 -0.00205 160 2PZ 0.00678 0.00882 0.00729 -0.01124 0.00738 161 3S -0.00245 0.00480 -0.00568 0.00258 -0.00561 162 3PX -0.00208 -0.00284 0.00060 0.00500 -0.00529 163 3PY 0.00299 -0.01333 -0.00313 0.00642 0.00194 164 3PZ 0.01085 -0.02536 0.00833 0.00871 0.01261 165 4XX 0.00102 -0.00737 0.00153 0.00334 0.00163 166 4YY 0.00020 -0.00195 -0.00101 0.00069 0.00109 167 4ZZ -0.00084 0.00961 -0.00041 -0.00452 -0.00255 168 4XY 0.00067 -0.00311 0.00200 0.00163 0.00092 169 4XZ 0.00016 -0.00168 -0.00046 0.00014 0.00118 170 4YZ 0.00099 -0.00730 0.00042 0.00189 0.00177 171 21 H 1S 0.00420 -0.03075 0.00273 0.01237 0.01076 172 2S 0.00895 -0.05230 0.00819 0.02147 0.01680 173 22 H 1S -0.00346 0.03377 0.00166 -0.01710 -0.00738 174 2S -0.01295 0.06905 -0.00355 -0.03404 -0.01824 175 23 O 1S 0.00116 -0.00387 0.00320 0.00826 -0.00362 176 2S -0.00030 0.01451 -0.00537 -0.01960 0.00657 177 2PX 0.01529 -0.13033 0.04347 0.04716 0.02834 178 2PY 0.01057 -0.05014 -0.03127 -0.00724 0.03216 179 2PZ 0.02239 -0.21084 0.01233 0.09264 0.05402 180 3S -0.02108 0.00146 -0.00047 -0.02537 0.00956 181 3PX 0.00562 -0.10164 0.03363 0.03671 0.01918 182 3PY 0.01414 -0.03476 -0.02102 -0.00417 0.02409 183 3PZ 0.02606 -0.15866 0.01449 0.06879 0.04391 184 4XX -0.00182 -0.00101 -0.00232 0.00019 -0.00030 185 4YY 0.00013 0.00426 0.00178 0.00069 -0.00207 186 4ZZ 0.00305 -0.00052 0.00068 0.00017 0.00103 187 4XY -0.00065 0.00473 -0.00301 -0.00179 -0.00101 188 4XZ 0.00007 -0.00125 -0.00076 0.00105 0.00030 189 4YZ 0.00006 0.00672 0.00009 -0.00278 -0.00128 116 117 118 119 120 116 4XX 0.00138 117 4YY -0.00063 0.00181 118 4ZZ -0.00002 -0.00071 0.00141 119 4XY -0.00013 0.00004 0.00006 0.00070 120 4XZ 0.00006 -0.00003 -0.00003 0.00036 0.00115 121 4YZ 0.00028 -0.00008 -0.00020 -0.00004 -0.00003 122 16 H 1S -0.00872 0.01678 -0.00920 0.00081 -0.00007 123 2S -0.00704 0.01591 -0.00789 0.00068 -0.00028 124 17 C 1S -0.00373 0.00122 0.00084 0.00385 0.00407 125 2S 0.00683 -0.00247 -0.00238 -0.00745 -0.00783 126 2PX 0.00321 0.00162 0.00129 0.00771 0.00830 127 2PY 0.00627 -0.00912 0.00014 0.00294 -0.00580 128 2PZ 0.00705 -0.00078 -0.00932 -0.00630 0.00294 129 3S 0.00767 -0.00636 0.00108 -0.00671 -0.00795 130 3PX 0.00207 0.00145 -0.00164 0.00274 0.00496 131 3PY 0.00282 -0.00153 -0.00120 -0.00052 -0.00382 132 3PZ 0.00569 -0.00078 -0.00576 -0.00272 0.00318 133 4XX 0.00025 -0.00056 -0.00001 0.00032 0.00009 134 4YY -0.00026 0.00072 -0.00022 0.00000 0.00008 135 4ZZ -0.00029 -0.00006 0.00027 0.00018 0.00018 136 4XY 0.00011 -0.00036 0.00056 0.00028 -0.00005 137 4XZ -0.00012 0.00035 -0.00007 0.00015 0.00033 138 4YZ -0.00054 0.00019 0.00020 -0.00013 -0.00039 139 18 H 1S 0.00479 -0.00425 0.00246 0.00348 -0.00145 140 2S 0.00239 -0.00400 0.00327 0.00502 0.00127 141 19 O 1S 0.00046 0.00003 -0.00029 0.00006 0.00008 142 2S -0.00085 -0.00032 0.00053 -0.00021 0.00012 143 2PX 0.00008 -0.00150 0.00250 -0.00146 -0.00064 144 2PY 0.00024 -0.00179 0.00146 -0.00184 0.00062 145 2PZ -0.00063 0.00104 0.00093 0.00035 -0.00076 146 3S -0.00306 0.00025 0.00211 0.00039 -0.00084 147 3PX -0.00054 -0.00113 0.00228 -0.00097 -0.00060 148 3PY 0.00022 -0.00158 0.00124 -0.00155 0.00028 149 3PZ -0.00037 0.00075 0.00065 0.00023 -0.00050 150 4XX 0.00016 -0.00008 -0.00007 -0.00007 0.00004 151 4YY 0.00009 -0.00007 0.00000 -0.00007 0.00008 152 4ZZ 0.00009 -0.00008 -0.00005 0.00003 0.00010 153 4XY -0.00007 0.00012 0.00004 0.00004 -0.00008 154 4XZ -0.00002 0.00002 0.00002 0.00001 0.00001 155 4YZ 0.00002 -0.00007 0.00006 -0.00004 0.00003 156 20 C 1S 0.00012 0.00025 -0.00017 0.00012 -0.00021 157 2S -0.00001 -0.00063 0.00056 -0.00044 0.00084 158 2PX -0.00108 0.00000 0.00129 -0.00034 0.00089 159 2PY -0.00139 0.00054 0.00099 0.00067 0.00055 160 2PZ -0.00034 0.00084 -0.00052 0.00030 -0.00013 161 3S -0.00033 -0.00104 0.00104 -0.00063 0.00139 162 3PX -0.00028 -0.00016 0.00075 -0.00057 0.00001 163 3PY -0.00079 -0.00018 0.00091 0.00014 0.00045 164 3PZ 0.00027 0.00049 -0.00003 -0.00028 -0.00053 165 4XX 0.00041 -0.00009 -0.00009 -0.00010 -0.00020 166 4YY -0.00024 0.00010 0.00008 0.00009 0.00005 167 4ZZ -0.00013 0.00002 -0.00005 0.00008 0.00012 168 4XY 0.00020 0.00003 -0.00009 -0.00003 -0.00011 169 4XZ 0.00002 -0.00005 -0.00002 0.00002 0.00002 170 4YZ 0.00020 -0.00009 -0.00008 -0.00013 -0.00004 171 21 H 1S 0.00146 -0.00050 -0.00046 -0.00041 -0.00077 172 2S 0.00180 -0.00024 -0.00039 -0.00076 -0.00166 173 22 H 1S -0.00055 0.00026 -0.00018 0.00026 0.00048 174 2S -0.00109 0.00051 -0.00072 0.00098 0.00055 175 23 O 1S -0.00106 -0.00005 0.00025 0.00012 0.00038 176 2S 0.00235 0.00016 -0.00054 -0.00051 -0.00080 177 2PX 0.01107 -0.00230 -0.00319 -0.00321 -0.00281 178 2PY -0.00130 -0.00022 -0.00006 -0.00024 0.00017 179 2PZ 0.00210 -0.00030 0.00021 -0.00164 -0.00109 180 3S 0.00144 0.00113 -0.00068 -0.00118 -0.00336 181 3PX 0.00676 -0.00148 -0.00150 -0.00279 -0.00271 182 3PY -0.00129 -0.00003 0.00017 0.00004 0.00008 183 3PZ 0.00207 -0.00007 0.00001 -0.00155 -0.00097 184 4XX 0.00044 -0.00023 -0.00014 0.00016 0.00037 185 4YY -0.00005 0.00011 -0.00005 0.00001 0.00003 186 4ZZ -0.00017 -0.00006 0.00016 -0.00011 0.00004 187 4XY -0.00042 -0.00006 0.00019 0.00000 0.00017 188 4XZ -0.00004 0.00002 -0.00010 0.00003 -0.00012 189 4YZ -0.00013 0.00012 -0.00003 0.00010 -0.00003 121 122 123 124 125 121 4YZ 0.00070 122 16 H 1S -0.00071 0.21653 123 2S -0.00039 0.17485 0.16180 124 17 C 1S -0.00205 0.00911 0.00921 2.05400 125 2S 0.00403 -0.01805 -0.01746 -0.06268 0.32459 126 2PX -0.00653 0.01759 0.02835 -0.00303 -0.00028 127 2PY -0.00130 -0.03299 -0.06005 0.00246 -0.00475 128 2PZ -0.00095 -0.00978 -0.01612 0.00138 0.00187 129 3S 0.00277 -0.06395 -0.05661 -0.17256 0.26702 130 3PX -0.00232 0.01667 0.01749 0.00391 0.00385 131 3PY 0.00059 0.00172 -0.00269 -0.00389 0.02323 132 3PZ -0.00110 -0.00932 -0.01033 -0.00140 -0.00144 133 4XX 0.00012 -0.00299 -0.00463 -0.01715 -0.00314 134 4YY -0.00002 0.00651 0.00677 -0.01790 -0.00073 135 4ZZ -0.00038 -0.00047 -0.00089 -0.01233 -0.01296 136 4XY -0.00015 -0.00497 -0.00317 -0.00246 0.00482 137 4XZ 0.00016 0.00185 0.00308 0.00354 -0.00720 138 4YZ 0.00008 0.00252 0.00154 0.00116 -0.00238 139 18 H 1S -0.00186 -0.02074 -0.02239 -0.06269 0.11750 140 2S -0.00278 -0.02429 -0.02595 -0.01614 0.03036 141 19 O 1S -0.00002 0.00022 -0.00073 -0.00025 0.00110 142 2S 0.00000 -0.00173 -0.00010 0.00096 -0.00323 143 2PX -0.00108 -0.00821 -0.02364 -0.00241 0.00361 144 2PY -0.00078 -0.01123 -0.01715 -0.00238 0.00165 145 2PZ 0.00001 0.00547 0.00028 -0.00015 -0.00183 146 3S 0.00037 -0.00083 0.00635 0.00030 -0.00516 147 3PX -0.00077 -0.00684 -0.01802 -0.00243 0.00280 148 3PY -0.00064 -0.01031 -0.01451 -0.00214 0.00227 149 3PZ -0.00010 0.00471 0.00018 -0.00021 -0.00106 150 4XX -0.00006 -0.00054 -0.00076 -0.00003 0.00017 151 4YY -0.00005 -0.00041 -0.00095 0.00004 -0.00004 152 4ZZ -0.00001 -0.00047 -0.00062 0.00029 -0.00050 153 4XY 0.00001 0.00056 0.00056 -0.00008 0.00009 154 4XZ 0.00000 0.00013 0.00008 0.00002 -0.00005 155 4YZ -0.00004 -0.00041 -0.00090 0.00002 -0.00017 156 20 C 1S 0.00023 0.00064 0.00332 -0.00033 0.00022 157 2S -0.00048 -0.00240 -0.01046 0.00092 -0.00167 158 2PX -0.00016 0.00001 -0.00852 0.00180 -0.00340 159 2PY -0.00002 0.00451 -0.00245 0.00330 -0.00527 160 2PZ 0.00026 0.00356 0.01286 0.00010 0.00005 161 3S -0.00066 -0.00499 -0.01431 0.00116 -0.00176 162 3PX -0.00031 -0.00117 -0.00576 -0.00071 0.00113 163 3PY -0.00010 -0.00095 -0.00216 0.00166 -0.00374 164 3PZ -0.00012 0.00149 0.00522 -0.00097 0.00162 165 4XX -0.00009 -0.00052 -0.00102 -0.00048 0.00108 166 4YY 0.00007 0.00027 0.00088 0.00036 -0.00096 167 4ZZ 0.00002 0.00022 0.00052 0.00017 -0.00026 168 4XY -0.00001 0.00018 0.00008 -0.00013 0.00066 169 4XZ 0.00000 -0.00032 0.00008 0.00007 -0.00024 170 4YZ -0.00003 -0.00056 0.00018 -0.00029 0.00038 171 21 H 1S -0.00032 -0.00241 -0.00316 -0.00200 0.00420 172 2S -0.00039 -0.00183 -0.00135 -0.00364 0.00726 173 22 H 1S 0.00019 0.00141 0.00382 0.00080 -0.00082 174 2S 0.00064 0.00339 0.00857 0.00129 -0.00189 175 23 O 1S -0.00031 0.00173 -0.00536 0.00131 -0.00325 176 2S 0.00038 -0.00387 0.01049 -0.00367 0.00742 177 2PX -0.00130 -0.01225 -0.01368 -0.01074 0.02804 178 2PY 0.00060 -0.00622 0.02071 -0.00080 -0.00591 179 2PZ -0.00046 -0.00348 -0.00451 -0.00083 -0.00103 180 3S 0.00227 -0.00391 0.02446 -0.00364 0.01689 181 3PX -0.00057 -0.00943 -0.00966 -0.00734 0.02206 182 3PY 0.00024 -0.00471 0.01334 -0.00038 -0.00502 183 3PZ -0.00074 -0.00061 0.00007 -0.00195 0.00080 184 4XX -0.00001 -0.00108 -0.00164 0.00009 -0.00081 185 4YY -0.00010 0.00133 -0.00060 -0.00034 -0.00004 186 4ZZ -0.00016 -0.00012 -0.00035 -0.00029 -0.00056 187 4XY -0.00004 0.00001 -0.00025 0.00039 -0.00135 188 4XZ -0.00001 0.00011 -0.00021 -0.00005 -0.00014 189 4YZ 0.00005 0.00089 0.00122 0.00003 0.00011 126 127 128 129 130 126 2PX 0.39152 127 2PY 0.00662 0.42447 128 2PZ -0.02662 -0.00412 0.35113 129 3S 0.00479 0.02192 -0.00618 0.27816 130 3PX 0.15708 -0.00985 0.03967 -0.01288 0.07856 131 3PY -0.01828 0.13334 0.00417 0.01703 -0.01038 132 3PZ 0.04068 0.00276 0.21644 0.00125 0.04548 133 4XX -0.00116 0.01404 -0.00027 -0.00096 -0.00033 134 4YY 0.00437 -0.01044 -0.00193 -0.00162 0.00162 135 4ZZ -0.00018 0.00345 0.00089 -0.00892 -0.00049 136 4XY 0.01188 0.00404 -0.01227 0.00667 0.00220 137 4XZ -0.00020 -0.00812 -0.00096 -0.00705 0.00020 138 4YZ -0.01235 -0.00201 -0.00676 -0.00227 -0.00610 139 18 H 1S 0.19263 0.15424 -0.09475 0.11584 0.06125 140 2S 0.17592 0.13004 -0.08539 0.04426 0.05407 141 19 O 1S 0.00118 -0.00027 0.00412 -0.00416 0.00247 142 2S -0.00115 0.00140 -0.00616 0.00981 -0.00542 143 2PX -0.02379 0.00032 -0.02764 0.03437 -0.02424 144 2PY -0.00484 -0.00098 0.00007 0.03532 -0.02462 145 2PZ -0.00183 -0.00043 -0.00230 0.01524 0.00022 146 3S -0.00964 -0.00010 -0.03687 0.01847 -0.01607 147 3PX -0.01972 -0.00224 -0.02933 0.02594 -0.01989 148 3PY -0.00675 0.00042 -0.00130 0.02890 -0.01991 149 3PZ 0.00022 -0.00051 0.00076 0.01376 0.00027 150 4XX 0.00065 0.00019 0.00230 0.00044 0.00054 151 4YY 0.00037 0.00005 0.00132 0.00068 -0.00038 152 4ZZ 0.00071 0.00043 0.00078 -0.00147 0.00091 153 4XY -0.00065 -0.00016 -0.00126 0.00158 -0.00121 154 4XZ 0.00034 -0.00004 0.00025 -0.00054 0.00053 155 4YZ 0.00015 0.00022 0.00021 0.00036 0.00015 156 20 C 1S -0.00126 0.00142 0.00020 0.00293 -0.00194 157 2S 0.00426 -0.00085 0.00155 -0.00664 0.00393 158 2PX 0.00723 -0.00288 0.00203 -0.01911 0.00929 159 2PY 0.00897 -0.00406 -0.00698 -0.02175 0.01304 160 2PZ -0.00452 0.00073 -0.00889 -0.00634 -0.00229 161 3S 0.00630 -0.01153 -0.00493 -0.00629 0.00391 162 3PX -0.00075 -0.00570 0.00048 -0.00098 0.00035 163 3PY 0.00653 -0.00236 -0.00361 0.00105 0.00039 164 3PZ -0.00866 0.00177 -0.00633 0.00981 -0.00866 165 4XX -0.00217 0.00108 0.00000 0.00393 -0.00216 166 4YY 0.00179 -0.00027 0.00087 0.00011 0.00073 167 4ZZ 0.00074 -0.00012 -0.00055 -0.00430 0.00169 168 4XY -0.00064 0.00041 0.00103 -0.00113 0.00058 169 4XZ 0.00050 0.00024 0.00054 0.00090 -0.00009 170 4YZ -0.00037 0.00043 0.00130 0.00362 -0.00203 171 21 H 1S -0.00883 0.00318 -0.00027 0.01964 -0.00990 172 2S -0.01711 0.00411 -0.00176 0.03041 -0.01710 173 22 H 1S 0.00181 -0.00090 -0.00302 -0.01737 0.00574 174 2S 0.00658 0.00039 0.00088 -0.03036 0.01339 175 23 O 1S 0.00792 -0.00276 0.00031 -0.00262 0.00349 176 2S -0.01462 0.00729 0.00301 -0.00081 -0.00257 177 2PX -0.04572 0.01872 0.01298 0.04672 -0.03139 178 2PY 0.00504 0.00053 0.00389 0.05803 -0.02944 179 2PZ 0.00131 0.00256 0.01807 0.07128 -0.03088 180 3S -0.06025 0.01234 -0.01718 0.01808 -0.03041 181 3PX -0.04491 0.01188 0.00258 0.03703 -0.02981 182 3PY 0.00919 -0.00088 0.00489 0.03895 -0.01741 183 3PZ 0.00280 0.00305 0.01966 0.05343 -0.02137 184 4XX 0.00287 -0.00047 0.00075 -0.00021 0.00142 185 4YY 0.00106 0.00004 0.00110 -0.00365 0.00231 186 4ZZ 0.00165 0.00056 0.00173 -0.00020 0.00066 187 4XY 0.00213 -0.00061 -0.00034 -0.00094 0.00083 188 4XZ 0.00043 -0.00005 0.00006 0.00117 -0.00047 189 4YZ -0.00025 -0.00031 -0.00086 -0.00212 0.00078 131 132 133 134 135 131 3PY 0.05706 132 3PZ 0.00102 0.14469 133 4XX 0.00329 0.00000 0.00096 134 4YY -0.00238 -0.00058 -0.00037 0.00082 135 4ZZ -0.00014 0.00034 0.00027 0.00000 0.00083 136 4XY 0.00024 -0.00565 0.00003 0.00002 -0.00017 137 4XZ -0.00242 -0.00036 -0.00021 0.00027 0.00007 138 4YZ -0.00013 -0.00631 -0.00011 -0.00001 0.00019 139 18 H 1S 0.04354 -0.02990 0.00404 -0.00143 -0.00364 140 2S 0.02568 -0.02532 0.00419 -0.00130 -0.00059 141 19 O 1S 0.00237 0.00262 -0.00007 -0.00007 0.00004 142 2S -0.00615 -0.00297 0.00028 0.00007 -0.00009 143 2PX -0.01141 -0.02261 -0.00028 0.00038 0.00034 144 2PY -0.01084 0.01097 0.00010 -0.00037 -0.00028 145 2PZ 0.00292 -0.00786 0.00002 -0.00009 0.00012 146 3S -0.00807 -0.02377 -0.00007 0.00035 0.00007 147 3PX -0.00974 -0.02264 -0.00026 0.00026 0.00019 148 3PY -0.00722 0.00668 0.00004 -0.00033 -0.00013 149 3PZ 0.00127 -0.00416 -0.00001 -0.00002 0.00012 150 4XX 0.00040 0.00161 0.00002 -0.00002 0.00002 151 4YY -0.00053 0.00141 0.00002 -0.00002 -0.00001 152 4ZZ 0.00015 0.00040 0.00008 -0.00005 -0.00001 153 4XY -0.00062 -0.00090 -0.00006 0.00006 0.00001 154 4XZ 0.00012 0.00005 0.00000 0.00000 0.00000 155 4YZ 0.00008 0.00003 0.00005 -0.00003 0.00000 156 20 C 1S 0.00103 0.00015 -0.00010 -0.00002 -0.00014 157 2S -0.00307 0.00180 0.00037 -0.00014 0.00023 158 2PX -0.00827 0.00169 0.00062 -0.00037 0.00008 159 2PY -0.00335 -0.00689 0.00041 0.00032 0.00041 160 2PZ -0.00098 -0.00957 -0.00049 0.00007 0.00008 161 3S -0.00663 -0.00221 0.00016 -0.00013 0.00024 162 3PX -0.00336 0.00060 -0.00002 0.00000 -0.00002 163 3PY -0.00359 -0.00015 0.00021 0.00009 0.00010 164 3PZ 0.00316 -0.00608 -0.00066 0.00018 0.00044 165 4XX 0.00139 -0.00003 -0.00013 0.00008 0.00008 166 4YY -0.00002 0.00101 0.00011 -0.00005 -0.00002 167 4ZZ -0.00111 -0.00079 0.00004 -0.00003 -0.00005 168 4XY 0.00146 0.00047 -0.00006 0.00004 0.00007 169 4XZ 0.00041 0.00052 0.00003 -0.00001 -0.00001 170 4YZ 0.00076 0.00184 -0.00007 0.00001 0.00002 171 21 H 1S 0.00682 0.00018 -0.00051 0.00034 0.00022 172 2S 0.00971 -0.00144 -0.00095 0.00054 0.00032 173 22 H 1S -0.00496 -0.00434 0.00009 -0.00011 -0.00016 174 2S -0.00725 -0.00169 0.00060 -0.00024 -0.00075 175 23 O 1S -0.00618 0.00124 0.00025 0.00012 0.00013 176 2S 0.01400 -0.00099 -0.00048 -0.00011 0.00013 177 2PX 0.03724 0.00797 -0.00343 0.00142 0.00177 178 2PY 0.00033 0.01517 0.00023 -0.00056 -0.00086 179 2PZ 0.01781 0.02824 -0.00045 0.00063 0.00133 180 3S 0.02538 -0.01924 -0.00074 -0.00049 -0.00072 181 3PX 0.02759 0.00024 -0.00244 0.00089 0.00106 182 3PY -0.00190 0.01255 0.00020 -0.00043 -0.00049 183 3PZ 0.01535 0.02435 -0.00094 0.00068 0.00123 184 4XX -0.00019 0.00124 0.00011 0.00002 0.00002 185 4YY -0.00057 0.00017 0.00000 0.00004 0.00006 186 4ZZ -0.00026 0.00131 -0.00002 -0.00003 0.00008 187 4XY -0.00138 0.00017 0.00016 -0.00007 -0.00007 188 4XZ -0.00006 0.00040 0.00005 0.00000 -0.00003 189 4YZ -0.00061 -0.00120 -0.00004 0.00001 -0.00005 136 137 138 139 140 136 4XY 0.00151 137 4XZ -0.00025 0.00051 138 4YZ -0.00043 0.00004 0.00086 139 18 H 1S 0.01325 -0.00579 -0.00660 0.21642 140 2S 0.01229 -0.00377 -0.00606 0.16937 0.15345 141 19 O 1S -0.00036 0.00003 -0.00003 -0.00107 -0.00273 142 2S 0.00069 -0.00007 -0.00015 0.00251 0.00674 143 2PX 0.00170 -0.00073 -0.00065 0.00240 0.00902 144 2PY 0.00008 -0.00053 0.00003 -0.00021 0.00685 145 2PZ -0.00014 0.00026 -0.00064 -0.00132 -0.00497 146 3S 0.00294 -0.00027 0.00096 0.00774 0.01549 147 3PX 0.00183 -0.00057 -0.00018 0.00293 0.00858 148 3PY 0.00025 -0.00052 0.00016 -0.00010 0.00509 149 3PZ -0.00018 0.00015 -0.00072 -0.00061 -0.00297 150 4XX -0.00012 -0.00001 -0.00005 -0.00031 -0.00065 151 4YY -0.00007 0.00000 -0.00006 -0.00015 0.00011 152 4ZZ -0.00006 0.00002 -0.00011 0.00014 0.00019 153 4XY 0.00010 -0.00002 0.00001 0.00015 0.00048 154 4XZ -0.00001 0.00001 0.00000 0.00000 -0.00014 155 4YZ -0.00001 0.00000 -0.00006 0.00010 0.00008 156 20 C 1S 0.00006 -0.00009 0.00011 0.00008 -0.00001 157 2S -0.00015 0.00006 -0.00036 0.00070 0.00166 158 2PX -0.00021 0.00035 -0.00049 0.00077 0.00380 159 2PY 0.00063 0.00042 -0.00058 0.00348 0.00557 160 2PZ 0.00028 -0.00014 0.00056 0.00023 0.00096 161 3S -0.00006 0.00017 -0.00021 -0.00066 0.00060 162 3PX -0.00007 0.00014 -0.00013 -0.00196 -0.00125 163 3PY 0.00050 0.00012 -0.00029 0.00280 0.00563 164 3PZ 0.00025 -0.00029 0.00060 -0.00165 -0.00251 165 4XX 0.00004 -0.00010 0.00006 -0.00029 -0.00088 166 4YY -0.00004 0.00007 -0.00005 0.00015 0.00033 167 4ZZ 0.00001 0.00001 -0.00003 0.00043 0.00079 168 4XY -0.00007 -0.00001 0.00008 -0.00050 -0.00123 169 4XZ -0.00001 0.00000 -0.00002 0.00012 0.00008 170 4YZ -0.00004 -0.00005 0.00011 -0.00037 -0.00051 171 21 H 1S 0.00013 -0.00037 0.00028 -0.00158 -0.00428 172 2S 0.00025 -0.00051 0.00061 -0.00373 -0.00745 173 22 H 1S 0.00005 0.00008 -0.00003 0.00126 0.00304 174 2S -0.00008 0.00032 -0.00037 0.00307 0.00579 175 23 O 1S 0.00015 0.00009 -0.00035 0.00192 0.00372 176 2S -0.00031 -0.00025 0.00057 -0.00325 -0.00770 177 2PX -0.00041 -0.00175 0.00246 -0.01304 -0.03080 178 2PY 0.00005 -0.00027 0.00047 0.00114 0.00751 179 2PZ -0.00035 -0.00028 0.00095 -0.00600 -0.00821 180 3S -0.00107 -0.00002 0.00263 -0.01641 -0.02446 181 3PX -0.00051 -0.00106 0.00231 -0.01370 -0.02654 182 3PY 0.00011 -0.00022 0.00020 0.00218 0.00702 183 3PZ -0.00036 -0.00038 0.00076 -0.00477 -0.00801 184 4XX 0.00005 0.00001 -0.00018 0.00090 0.00108 185 4YY -0.00003 0.00000 -0.00008 0.00017 0.00005 186 4ZZ 0.00000 -0.00005 -0.00003 0.00039 0.00065 187 4XY 0.00002 0.00005 -0.00012 0.00068 0.00158 188 4XZ 0.00000 -0.00001 -0.00002 0.00016 0.00025 189 4YZ 0.00001 0.00001 0.00001 0.00004 0.00003 141 142 143 144 145 141 19 O 1S 2.07631 142 2S -0.17760 0.49822 143 2PX 0.01498 -0.03303 0.60908 144 2PY 0.03783 -0.06785 0.02326 0.65549 145 2PZ 0.00166 -0.01000 0.13082 -0.05404 0.75658 146 3S -0.25386 0.60569 -0.06398 -0.21998 0.01841 147 3PX 0.00861 -0.01865 0.37763 0.03158 0.15084 148 3PY 0.02430 -0.04368 0.03797 0.42642 -0.05296 149 3PZ 0.00153 -0.00875 0.13320 -0.05593 0.51221 150 4XX -0.01586 -0.00155 0.01544 -0.00286 0.00181 151 4YY -0.01232 -0.00875 -0.00316 0.03875 -0.00490 152 4ZZ -0.01236 -0.00889 -0.00405 -0.00406 -0.00031 153 4XY 0.00167 -0.00366 0.02452 0.00973 0.00318 154 4XZ 0.00365 -0.00778 0.00130 -0.00126 0.01026 155 4YZ -0.00132 0.00260 0.00390 0.00041 0.02842 156 20 C 1S 0.00293 -0.00590 0.02337 -0.05819 -0.02418 157 2S -0.00083 0.00089 -0.04660 0.12756 0.04870 158 2PX -0.01605 0.03990 -0.05517 0.14937 0.05238 159 2PY 0.02706 -0.06415 0.12393 -0.21669 -0.13687 160 2PZ 0.01359 -0.03256 0.05116 -0.13731 -0.05224 161 3S 0.02953 -0.07433 -0.02491 0.09681 0.04027 162 3PX 0.00431 -0.00925 -0.00512 0.05807 0.04463 163 3PY 0.00237 -0.00176 0.05001 -0.01689 -0.07317 164 3PZ -0.00271 0.00577 0.05309 -0.05233 0.04588 165 4XX 0.00255 -0.00540 0.02074 0.00162 0.00857 166 4YY -0.00598 0.01429 -0.01418 -0.00368 0.01632 167 4ZZ 0.00202 -0.00374 -0.00551 0.00012 -0.02729 168 4XY 0.00381 -0.00903 -0.00573 -0.01945 -0.01804 169 4XZ 0.00164 -0.00412 0.00108 -0.01189 0.00389 170 4YZ -0.00453 0.01092 -0.01715 0.02051 -0.01235 171 21 H 1S 0.01127 -0.02724 0.05515 -0.01492 0.03042 172 2S 0.00705 -0.01811 0.09524 -0.03600 0.07126 173 22 H 1S 0.00809 -0.01794 -0.01589 -0.01374 -0.07709 174 2S 0.00319 -0.00559 -0.06137 -0.02822 -0.17506 175 23 O 1S 0.00099 -0.00152 0.00556 0.01150 -0.00851 176 2S -0.00152 0.00261 -0.01120 -0.02913 0.01686 177 2PX 0.00556 -0.01121 -0.02060 -0.00102 -0.00837 178 2PY -0.01150 0.02912 0.00098 0.13225 -0.00921 179 2PZ -0.00851 0.01686 -0.00839 0.00921 -0.00621 180 3S -0.01390 0.02794 -0.03899 -0.06200 0.06494 181 3PX 0.00751 -0.01653 -0.01700 0.00091 -0.02313 182 3PY -0.00500 0.01301 -0.00209 0.10537 -0.01575 183 3PZ -0.00920 0.01884 -0.01539 0.00489 0.00122 184 4XX 0.00058 -0.00107 0.00266 -0.00320 0.00013 185 4YY 0.00042 -0.00122 -0.00054 0.00269 0.00102 186 4ZZ -0.00022 0.00064 -0.00028 -0.00092 -0.00467 187 4XY -0.00073 0.00178 0.00050 0.00346 0.00058 188 4XZ -0.00010 0.00043 -0.00094 0.00294 0.00095 189 4YZ 0.00051 -0.00112 0.00020 -0.00058 -0.00140 146 147 148 149 150 146 3S 0.79712 147 3PX -0.03701 0.24487 148 3PY -0.14105 0.03246 0.28029 149 3PZ 0.01352 0.12831 -0.04631 0.35354 150 4XX -0.00319 0.00898 -0.00100 0.00250 0.00103 151 4YY -0.01930 -0.00109 0.02470 -0.00483 -0.00021 152 4ZZ -0.01059 -0.00263 -0.00285 -0.00035 0.00001 153 4XY -0.00618 0.01496 0.00708 0.00366 0.00043 154 4XZ -0.00779 0.00151 -0.00111 0.00674 -0.00006 155 4YZ 0.00295 0.00507 -0.00039 0.01865 0.00004 156 20 C 1S 0.02490 0.00586 -0.03374 -0.00804 -0.00015 157 2S -0.05987 -0.01351 0.07446 0.01727 -0.00050 158 2PX 0.02307 -0.03494 0.08668 0.01626 -0.00970 159 2PY -0.03281 0.04884 -0.13371 -0.07058 0.00257 160 2PZ -0.02247 0.01370 -0.08367 -0.04432 0.00008 161 3S -0.13981 -0.00241 0.05697 0.01419 0.00062 162 3PX -0.01960 -0.00109 0.03409 0.02397 -0.00318 163 3PY 0.00692 0.02052 -0.00604 -0.04301 0.00092 164 3PZ 0.01766 0.03135 -0.03148 0.03098 0.00098 165 4XX -0.00814 0.01380 0.00183 0.00781 0.00096 166 4YY 0.02281 -0.00782 -0.00311 0.01080 -0.00066 167 4ZZ -0.00757 -0.00588 0.00017 -0.01984 -0.00032 168 4XY -0.00707 -0.00660 -0.01239 -0.01155 -0.00006 169 4XZ -0.00235 0.00078 -0.00730 0.00301 0.00039 170 4YZ 0.00984 -0.01084 0.01348 -0.01045 -0.00032 171 21 H 1S -0.04374 0.04493 -0.00626 0.03053 0.00670 172 2S -0.01624 0.06868 -0.01821 0.06223 0.00648 173 22 H 1S -0.04260 -0.01975 -0.00983 -0.06675 -0.00176 174 2S -0.02014 -0.05635 -0.01862 -0.13191 -0.00308 175 23 O 1S -0.01389 0.00751 0.00501 -0.00919 0.00058 176 2S 0.02792 -0.01653 -0.01302 0.01885 -0.00107 177 2PX -0.03894 -0.01697 0.00206 -0.01538 0.00266 178 2PY 0.06197 -0.00096 0.10538 -0.00489 0.00320 179 2PZ 0.06504 -0.02311 0.01576 0.00121 0.00012 180 3S 0.09097 -0.03231 -0.03156 0.05419 -0.00201 181 3PX -0.03225 -0.01541 0.00325 -0.02077 0.00154 182 3PY 0.03154 -0.00329 0.08099 -0.01006 0.00176 183 3PZ 0.05427 -0.02076 0.01007 0.00450 0.00039 184 4XX -0.00201 0.00154 -0.00176 0.00040 0.00038 185 4YY -0.00573 0.00031 0.00036 0.00011 -0.00025 186 4ZZ 0.00090 -0.00063 -0.00033 -0.00351 0.00004 187 4XY 0.00235 0.00087 0.00263 0.00073 0.00009 188 4XZ 0.00032 -0.00052 0.00188 0.00052 -0.00004 189 4YZ -0.00207 0.00073 -0.00071 -0.00075 0.00001 151 152 153 154 155 151 4YY 0.00273 152 4ZZ -0.00002 0.00069 153 4XY 0.00036 -0.00025 0.00143 154 4XZ 0.00001 0.00000 0.00007 0.00049 155 4YZ -0.00001 0.00004 -0.00001 0.00032 0.00128 156 20 C 1S -0.00688 -0.00024 0.00292 0.00129 -0.00377 157 2S 0.01264 0.00030 -0.00543 -0.00184 0.00692 158 2PX 0.01102 0.00099 0.00364 0.00224 0.00528 159 2PY -0.00922 0.00003 0.00173 0.00117 -0.00608 160 2PZ -0.01007 0.00753 0.00317 -0.00235 0.00186 161 3S 0.00992 0.00229 -0.00413 -0.00060 0.00550 162 3PX 0.00416 0.00069 0.00185 0.00162 0.00278 163 3PY -0.00071 -0.00107 0.00177 -0.00022 -0.00275 164 3PZ -0.00409 0.00145 0.00216 -0.00050 0.00307 165 4XX 0.00001 -0.00045 0.00064 0.00011 0.00005 166 4YY -0.00033 -0.00031 -0.00050 0.00026 0.00055 167 4ZZ 0.00011 0.00061 0.00002 -0.00042 -0.00079 168 4XY -0.00068 0.00017 -0.00050 0.00005 -0.00075 169 4XZ -0.00085 0.00025 -0.00029 -0.00002 0.00017 170 4YZ 0.00094 -0.00026 -0.00036 -0.00042 -0.00030 171 21 H 1S -0.00034 -0.00224 -0.00248 -0.00100 0.00021 172 2S -0.00303 -0.00272 0.00060 0.00018 0.00087 173 22 H 1S 0.00038 0.00521 -0.00031 -0.00265 0.00141 174 2S -0.00111 0.00511 -0.00102 -0.00312 -0.00386 175 23 O 1S 0.00042 -0.00022 0.00073 -0.00010 -0.00051 176 2S -0.00122 0.00064 -0.00178 0.00043 0.00112 177 2PX -0.00055 -0.00029 -0.00050 -0.00094 -0.00020 178 2PY -0.00269 0.00093 0.00346 -0.00294 -0.00058 179 2PZ 0.00101 -0.00467 -0.00058 0.00095 0.00139 180 3S -0.00573 0.00090 -0.00235 0.00032 0.00206 181 3PX 0.00030 -0.00063 -0.00087 -0.00052 -0.00073 182 3PY -0.00036 0.00033 0.00263 -0.00188 -0.00071 183 3PZ 0.00011 -0.00351 -0.00073 0.00052 0.00075 184 4XX -0.00025 0.00004 -0.00009 -0.00004 -0.00001 185 4YY 0.00083 -0.00015 -0.00010 0.00014 0.00013 186 4ZZ -0.00015 0.00011 -0.00005 -0.00007 -0.00006 187 4XY 0.00010 0.00005 -0.00024 -0.00005 0.00014 188 4XZ 0.00014 -0.00007 0.00005 0.00002 0.00003 189 4YZ -0.00013 0.00006 0.00014 -0.00003 -0.00030 156 157 158 159 160 156 20 C 1S 2.05011 157 2S -0.06560 0.34383 158 2PX 0.01502 -0.02871 0.41781 159 2PY 0.00000 0.00000 0.00001 0.29226 160 2PZ -0.01412 0.02307 0.04325 0.00000 0.42091 161 3S -0.15356 0.26357 -0.03885 0.00000 0.05074 162 3PX 0.00653 -0.01716 0.15646 0.00001 0.01202 163 3PY 0.00000 0.00000 0.00001 0.07696 0.00000 164 3PZ -0.01289 0.02468 0.00210 0.00001 0.13482 165 4XX -0.01769 0.00037 -0.02132 -0.00001 -0.01179 166 4YY -0.01290 -0.01082 0.01653 0.00001 -0.01518 167 4ZZ -0.01762 -0.00017 0.00716 0.00000 0.02440 168 4XY 0.00000 0.00000 0.00000 0.02125 0.00000 169 4XZ -0.00146 0.00316 -0.01531 0.00000 0.00904 170 4YZ 0.00000 0.00000 0.00000 -0.01871 0.00000 171 21 H 1S -0.06049 0.12706 -0.26426 -0.00002 -0.08650 172 2S -0.01487 0.04168 -0.21209 -0.00002 -0.08337 173 22 H 1S -0.06051 0.12403 0.05632 0.00001 0.26900 174 2S -0.01041 0.03224 0.06342 0.00000 0.23036 175 23 O 1S 0.00293 -0.00083 -0.01604 -0.02706 0.01359 176 2S -0.00590 0.00088 0.03989 0.06415 -0.03256 177 2PX 0.02336 -0.04657 -0.05512 -0.12388 0.05113 178 2PY 0.05820 -0.12756 -0.14933 -0.21675 0.13733 179 2PZ -0.02419 0.04870 0.05236 0.13692 -0.05225 180 3S 0.02490 -0.05988 0.02309 0.03283 -0.02245 181 3PX 0.00585 -0.01350 -0.03491 -0.04879 0.01368 182 3PY 0.03374 -0.07446 -0.08666 -0.13374 0.08367 183 3PZ -0.00804 0.01727 0.01625 0.07061 -0.04433 184 4XX -0.00015 -0.00051 -0.00970 -0.00258 0.00008 185 4YY -0.00688 0.01264 0.01102 0.00923 -0.01008 186 4ZZ -0.00024 0.00030 0.00099 -0.00003 0.00753 187 4XY -0.00292 0.00543 -0.00365 0.00172 -0.00316 188 4XZ 0.00129 -0.00184 0.00224 -0.00117 -0.00235 189 4YZ 0.00377 -0.00692 -0.00528 -0.00608 -0.00186 161 162 163 164 165 161 3S 0.23603 162 3PX -0.01095 0.06442 163 3PY 0.00000 0.00000 0.03169 164 3PZ 0.02568 0.00180 0.00000 0.06024 165 4XX 0.00220 -0.00634 0.00000 -0.00011 0.00297 166 4YY -0.01234 0.00591 0.00000 -0.00387 -0.00106 167 4ZZ 0.00261 0.00088 0.00000 0.00288 -0.00154 168 4XY 0.00000 0.00000 0.00454 0.00000 0.00000 169 4XZ 0.00497 -0.00514 0.00000 0.00394 0.00046 170 4YZ 0.00000 0.00000 -0.00226 0.00000 0.00000 171 21 H 1S 0.10629 -0.09573 -0.00001 -0.00545 0.01870 172 2S 0.03639 -0.07091 -0.00001 0.00135 0.01880 173 22 H 1S 0.11400 0.01172 0.00000 0.07747 -0.01128 174 2S 0.03354 0.00830 -0.00001 0.04130 -0.01555 175 23 O 1S 0.02954 0.00430 -0.00237 -0.00271 0.00255 176 2S -0.07434 -0.00924 0.00176 0.00576 -0.00541 177 2PX -0.02487 -0.00512 -0.05000 0.05306 0.02074 178 2PY -0.09681 -0.05807 -0.01690 0.05234 -0.00160 179 2PZ 0.04030 0.04459 0.07320 0.04587 0.00855 180 3S -0.13983 -0.01959 -0.00692 0.01764 -0.00815 181 3PX -0.00238 -0.00110 -0.02051 0.03133 0.01379 182 3PY -0.05697 -0.03409 -0.00605 0.03149 -0.00182 183 3PZ 0.01421 0.02394 0.04303 0.03097 0.00780 184 4XX 0.00062 -0.00318 -0.00092 0.00098 0.00096 185 4YY 0.00992 0.00416 0.00071 -0.00409 0.00001 186 4ZZ 0.00229 0.00069 0.00107 0.00145 -0.00045 187 4XY 0.00412 -0.00185 0.00177 -0.00216 -0.00064 188 4XZ -0.00060 0.00162 0.00022 -0.00050 0.00011 189 4YZ -0.00550 -0.00278 -0.00275 -0.00307 -0.00005 166 167 168 169 170 166 4YY 0.00349 167 4ZZ -0.00148 0.00343 168 4XY 0.00000 0.00000 0.00246 169 4XZ -0.00066 -0.00011 0.00000 0.00111 170 4YZ 0.00000 0.00000 -0.00087 0.00000 0.00271 171 21 H 1S -0.01176 -0.01078 0.00000 0.00879 0.00000 172 2S -0.00694 -0.01363 0.00000 0.00696 0.00000 173 22 H 1S -0.01313 0.02063 0.00000 0.00400 0.00000 174 2S -0.01053 0.02505 0.00000 0.00106 0.00000 175 23 O 1S -0.00598 0.00202 -0.00380 0.00164 0.00453 176 2S 0.01429 -0.00374 0.00903 -0.00412 -0.01093 177 2PX -0.01418 -0.00551 0.00574 0.00107 0.01715 178 2PY 0.00367 -0.00012 -0.01945 0.01189 0.02052 179 2PZ 0.01633 -0.02729 0.01804 0.00389 0.01235 180 3S 0.02281 -0.00756 0.00706 -0.00235 -0.00985 181 3PX -0.00781 -0.00588 0.00660 0.00078 0.01083 182 3PY 0.00310 -0.00017 -0.01239 0.00730 0.01348 183 3PZ 0.01081 -0.01984 0.01155 0.00301 0.01045 184 4XX -0.00066 -0.00032 0.00006 0.00039 0.00032 185 4YY -0.00033 0.00011 0.00068 -0.00085 -0.00094 186 4ZZ -0.00031 0.00061 -0.00017 0.00025 0.00026 187 4XY 0.00050 -0.00002 -0.00050 0.00029 -0.00035 188 4XZ 0.00026 -0.00042 -0.00004 -0.00002 0.00042 189 4YZ -0.00055 0.00079 -0.00075 -0.00017 -0.00030 171 172 173 174 175 171 21 H 1S 0.22316 172 2S 0.17145 0.15559 173 22 H 1S -0.04391 -0.07549 0.22422 174 2S -0.08695 -0.11036 0.18942 0.21067 175 23 O 1S 0.01127 0.00706 0.00808 0.00318 2.07631 176 2S -0.02724 -0.01811 -0.01793 -0.00558 -0.17760 177 2PX 0.05513 0.09520 -0.01589 -0.06136 0.01499 178 2PY 0.01493 0.03603 0.01372 0.02819 -0.03782 179 2PZ 0.03041 0.07121 -0.07709 -0.17508 0.00167 180 3S -0.04378 -0.01629 -0.04256 -0.02007 -0.25385 181 3PX 0.04491 0.06864 -0.01974 -0.05633 0.00863 182 3PY 0.00627 0.01824 0.00982 0.01859 -0.02430 183 3PZ 0.03053 0.06221 -0.06676 -0.13193 0.00154 184 4XX 0.00670 0.00648 -0.00176 -0.00308 -0.01586 185 4YY -0.00034 -0.00303 0.00038 -0.00111 -0.01232 186 4ZZ -0.00224 -0.00272 0.00521 0.00511 -0.01236 187 4XY 0.00248 -0.00059 0.00030 0.00102 -0.00167 188 4XZ -0.00100 0.00018 -0.00265 -0.00312 0.00365 189 4YZ -0.00021 -0.00087 -0.00141 0.00386 0.00132 176 177 178 179 180 176 2S 0.49822 177 2PX -0.03306 0.60904 178 2PY 0.06784 -0.02326 0.65550 179 2PZ -0.01002 0.13075 0.05410 0.75662 180 3S 0.60568 -0.06412 0.21995 0.01831 0.79710 181 3PX -0.01868 0.37757 -0.03158 0.15078 -0.03711 182 3PY 0.04368 -0.03796 0.42641 0.05303 0.14103 183 3PZ -0.00876 0.13315 0.05599 0.51226 0.01345 184 4XX -0.00155 0.01546 0.00286 0.00181 -0.00319 185 4YY -0.00875 -0.00316 -0.03874 -0.00490 -0.01930 186 4ZZ -0.00890 -0.00405 0.00406 -0.00030 -0.01059 187 4XY 0.00366 -0.02452 0.00975 -0.00318 0.00619 188 4XZ -0.00777 0.00130 0.00126 0.01027 -0.00778 189 4YZ -0.00260 -0.00390 0.00042 -0.02842 -0.00295 181 182 183 184 185 181 3PX 0.24481 182 3PY -0.03245 0.28028 183 3PZ 0.12827 0.04636 0.35359 184 4XX 0.00899 0.00100 0.00251 0.00103 185 4YY -0.00109 -0.02470 -0.00484 -0.00021 0.00273 186 4ZZ -0.00263 0.00285 -0.00034 0.00001 -0.00002 187 4XY -0.01496 0.00709 -0.00365 -0.00043 -0.00036 188 4XZ 0.00152 0.00111 0.00675 -0.00006 0.00001 189 4YZ -0.00507 -0.00038 -0.01865 -0.00004 0.00001 186 187 188 189 186 4ZZ 0.00069 187 4XY 0.00025 0.00143 188 4XZ 0.00000 -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 2.05294 2 2S -0.01119 0.30957 3 2PX 0.00000 0.00000 0.39098 4 2PY 0.00000 0.00000 0.00000 0.40662 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38429 6 3S -0.04062 0.24263 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09044 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09119 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09607 10 4XX -0.00108 -0.00512 0.00000 0.00000 0.00000 11 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 12 4ZZ -0.00109 -0.00478 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 18 2PX 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 19 2PY 0.00000 -0.00013 -0.00017 -0.00030 -0.00008 20 2PZ 0.00000 -0.00002 -0.00003 -0.00002 0.00000 21 3S -0.00002 -0.00117 -0.00075 -0.00344 0.00053 22 3PX 0.00000 -0.00026 -0.00001 -0.00019 -0.00021 23 3PY 0.00006 -0.00206 -0.00137 -0.00385 -0.00028 24 3PZ -0.00002 -0.00027 -0.00017 -0.00017 -0.00022 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 31 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00006 0.00009 0.00011 0.00012 33 4 C 1S 0.00000 -0.00014 -0.00072 -0.00013 -0.00027 34 2S -0.00015 0.00364 0.01597 0.00260 0.00657 35 2PX -0.00061 0.01261 0.02293 0.00708 0.01678 36 2PY -0.00012 0.00267 0.00827 -0.00071 0.00325 37 2PZ -0.00033 0.00691 0.01979 0.00306 0.00207 38 3S 0.00086 0.00416 0.02031 0.00519 0.00316 39 3PX 0.00004 0.00366 0.00383 0.00346 0.01022 40 3PY -0.00021 0.00117 0.00507 0.00105 0.00285 41 3PZ -0.00007 0.00622 0.01150 0.00182 -0.00098 42 4XX -0.00004 0.00091 -0.00054 0.00047 0.00128 43 4YY 0.00000 -0.00021 -0.00036 -0.00001 -0.00016 44 4ZZ 0.00000 -0.00010 -0.00005 0.00006 -0.00033 45 4XY -0.00002 0.00040 0.00053 0.00012 0.00040 46 4XZ -0.00005 0.00104 0.00157 0.00046 0.00004 47 4YZ -0.00001 0.00017 0.00030 0.00006 0.00002 48 5 H 1S 0.00000 -0.00012 -0.00019 0.00000 -0.00035 49 2S 0.00018 -0.00233 -0.00273 0.00000 -0.00610 50 6 H 1S -0.00169 0.02751 0.00005 0.09602 0.00002 51 2S -0.00130 0.01196 0.00006 0.06344 0.00003 52 7 C 1S 0.00000 -0.00012 -0.00001 -0.00014 -0.00093 53 2S -0.00014 0.00345 0.00014 0.00272 0.01959 54 2PX 0.00000 0.00008 0.00058 0.00004 0.00039 55 2PY -0.00011 0.00256 0.00007 -0.00071 0.01048 56 2PZ -0.00095 0.02122 0.00046 0.01032 0.05901 57 3S 0.00065 0.00249 0.00029 0.00581 0.02754 58 3PX 0.00000 0.00004 0.00134 0.00002 0.00028 59 3PY -0.00023 0.00213 0.00011 -0.00007 0.00661 60 3PZ -0.00061 0.01592 0.00006 0.00579 0.02680 61 4XX 0.00000 -0.00023 0.00000 -0.00004 -0.00057 62 4YY 0.00000 -0.00017 0.00000 -0.00001 -0.00043 63 4ZZ -0.00007 0.00193 0.00005 0.00097 0.00132 64 4XY 0.00000 0.00000 0.00005 0.00000 0.00001 65 4XZ 0.00000 0.00002 0.00101 0.00001 0.00003 66 4YZ -0.00003 0.00063 0.00001 0.00014 0.00123 67 8 H 1S 0.00000 -0.00012 -0.00011 0.00000 -0.00036 68 2S 0.00016 -0.00276 -0.00283 -0.00004 -0.00477 69 9 H 1S 0.00000 -0.00013 -0.00006 0.00000 -0.00039 70 2S 0.00014 -0.00249 -0.00111 -0.00003 -0.00574 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00003 0.00000 -0.00009 -0.00005 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 -0.00012 0.00000 -0.00029 -0.00023 75 2PZ 0.00000 -0.00006 0.00000 -0.00007 -0.00007 76 3S -0.00002 -0.00066 -0.00002 -0.00322 -0.00055 77 3PX 0.00000 -0.00001 -0.00024 -0.00001 0.00000 78 3PY 0.00007 -0.00182 0.00000 -0.00406 -0.00225 79 3PZ 0.00000 -0.00083 -0.00001 -0.00059 -0.00048 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00001 0.00000 0.00003 0.00004 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00008 0.00006 0.00012 0.00013 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00010 0.00001 0.00015 0.00016 90 13 C 1S 0.00000 -0.00016 -0.00094 -0.00023 -0.00024 91 2S -0.00019 0.00457 0.01886 0.00428 0.00494 92 2PX -0.00083 0.01582 0.03011 0.01089 0.01385 93 2PY -0.00022 0.00463 0.01389 -0.00058 0.00352 94 2PZ -0.00022 0.00425 0.01407 0.00293 -0.00016 95 3S 0.00111 -0.00037 0.02066 0.00891 0.00205 96 3PX 0.00022 0.00780 0.00654 0.00541 0.00430 97 3PY -0.00023 0.00071 0.01110 0.00095 0.00316 98 3PZ 0.00004 0.00219 0.00636 0.00149 -0.00036 99 4XX -0.00004 0.00107 -0.00043 0.00094 0.00086 100 4YY 0.00000 -0.00025 -0.00041 -0.00011 -0.00012 101 4ZZ 0.00000 -0.00002 -0.00005 0.00000 -0.00008 102 4XY -0.00005 0.00074 0.00096 0.00001 0.00057 103 4XZ -0.00003 0.00056 0.00071 0.00046 0.00001 104 4YZ -0.00001 0.00020 0.00056 0.00000 0.00000 105 14 H 1S 0.00000 -0.00011 -0.00044 0.00000 -0.00011 106 2S 0.00016 -0.00202 -0.00743 0.00000 -0.00202 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00004 0.00000 -0.00012 0.00000 109 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 110 2PY 0.00000 -0.00012 0.00000 -0.00025 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 112 3S 0.00011 -0.00070 0.00000 -0.00059 0.00000 113 3PX 0.00000 0.00000 -0.00074 0.00000 0.00000 114 3PY 0.00017 -0.00018 0.00000 0.00281 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00068 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00003 0.00000 0.00007 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00008 -0.00015 -0.00022 -0.00004 126 2PX 0.00000 -0.00006 -0.00002 -0.00007 -0.00008 127 2PY 0.00000 -0.00025 -0.00033 -0.00046 -0.00008 128 2PZ 0.00000 -0.00002 -0.00006 -0.00001 -0.00001 129 3S -0.00002 -0.00155 0.00034 -0.00547 0.00025 130 3PX -0.00005 -0.00045 0.00030 -0.00072 -0.00012 131 3PY 0.00002 -0.00214 0.00032 -0.00451 0.00063 132 3PZ -0.00002 -0.00014 -0.00023 -0.00016 -0.00095 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00001 0.00003 0.00003 0.00001 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00002 0.00005 0.00006 0.00002 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00001 0.00002 0.00002 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00009 0.00025 0.00016 0.00008 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00001 -0.00004 0.00000 0.00000 143 2PX 0.00000 -0.00004 -0.00022 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3S 0.00001 -0.00053 -0.00214 0.00000 0.00006 147 3PX 0.00006 -0.00175 -0.00591 -0.00006 -0.00005 148 3PY 0.00000 -0.00002 -0.00004 -0.00007 -0.00001 149 3PZ 0.00001 -0.00012 -0.00041 -0.00001 0.00031 150 4XX 0.00000 0.00001 0.00010 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00003 0.00014 0.00002 0.00000 162 3PX 0.00000 0.00002 0.00006 0.00001 -0.00001 163 3PY 0.00000 0.00001 0.00009 0.00000 0.00000 164 3PZ 0.00000 0.00002 0.00006 0.00001 0.00003 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 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 6 7 8 9 10 6 3S 0.38034 7 3PX 0.00000 0.07246 8 3PY 0.00000 0.00000 0.08356 9 3PZ 0.00000 0.00000 0.00000 0.08282 10 4XX -0.00436 0.00000 0.00000 0.00000 0.00138 11 4YY 0.00242 0.00000 0.00000 0.00000 -0.00021 12 4ZZ -0.00464 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00003 0.00002 0.00002 0.00000 17 2S -0.00067 -0.00070 -0.00096 -0.00038 0.00000 18 2PX 0.00018 -0.00011 0.00089 -0.00021 0.00000 19 2PY -0.00190 -0.00159 -0.00097 -0.00145 -0.00001 20 2PZ -0.00035 -0.00065 0.00034 0.00001 0.00000 21 3S -0.00202 -0.00088 -0.00487 0.00070 0.00004 22 3PX -0.00099 0.00001 -0.00035 -0.00071 -0.00002 23 3PY -0.00603 -0.00188 -0.00341 -0.00188 -0.00022 24 3PZ -0.00071 -0.00097 0.00040 -0.00091 0.00005 25 4XX -0.00003 0.00002 0.00003 0.00002 0.00000 26 4YY 0.00001 -0.00006 0.00003 -0.00003 0.00000 27 4ZZ 0.00003 0.00005 -0.00003 0.00002 0.00000 28 4XY 0.00005 0.00003 0.00009 0.00004 0.00000 29 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 30 4YZ 0.00006 0.00007 0.00005 -0.00001 0.00000 31 3 H 1S 0.00006 0.00009 -0.00001 0.00007 0.00000 32 2S 0.00081 0.00074 0.00018 0.00083 0.00000 33 4 C 1S 0.00033 -0.00038 -0.00011 -0.00049 -0.00003 34 2S 0.00343 0.00966 0.00266 0.00610 0.00080 35 2PX 0.01662 0.00566 0.00457 0.01012 -0.00018 36 2PY 0.00284 0.00538 -0.00112 0.00330 0.00042 37 2PZ 0.01328 0.01093 0.00293 -0.00282 0.00077 38 3S -0.01334 0.00883 0.00178 0.00075 0.00138 39 3PX -0.00539 -0.00129 0.00081 0.00558 0.00032 40 3PY 0.00188 0.00469 -0.00075 0.00312 0.00031 41 3PZ 0.00756 0.00737 0.00105 -0.00222 0.00057 42 4XX 0.00395 -0.00037 0.00098 0.00154 0.00003 43 4YY -0.00081 -0.00033 -0.00032 -0.00046 -0.00004 44 4ZZ -0.00204 -0.00004 -0.00052 -0.00075 -0.00001 45 4XY 0.00022 0.00004 0.00022 0.00014 -0.00003 46 4XZ 0.00087 0.00016 0.00020 -0.00006 -0.00008 47 4YZ 0.00012 0.00012 0.00006 0.00000 0.00000 48 5 H 1S -0.00446 -0.00185 -0.00011 -0.00265 0.00000 49 2S -0.01944 -0.00521 -0.00032 -0.01192 -0.00009 50 6 H 1S 0.04028 0.00007 0.05174 0.00002 -0.00098 51 2S 0.02456 0.00007 0.04959 0.00002 -0.00243 52 7 C 1S -0.00008 -0.00001 -0.00037 -0.00111 0.00000 53 2S 0.00244 0.00008 0.00297 0.01484 -0.00025 54 2PX -0.00011 0.00270 -0.00003 0.00038 0.00000 55 2PY 0.00203 0.00005 -0.00180 0.00751 -0.00003 56 2PZ 0.02075 0.00019 0.00317 0.02191 -0.00063 57 3S -0.01146 0.00017 0.00372 0.02139 -0.00093 58 3PX -0.00023 0.00361 -0.00002 0.00035 -0.00001 59 3PY 0.00297 0.00008 -0.00284 0.00546 -0.00020 60 3PZ -0.00105 0.00000 -0.00070 0.00910 -0.00109 61 4XX -0.00091 -0.00001 0.00000 -0.00104 0.00001 62 4YY -0.00033 0.00000 -0.00031 -0.00064 0.00000 63 4ZZ 0.00261 0.00002 0.00051 0.00091 -0.00001 64 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 65 4XZ 0.00001 0.00049 0.00000 0.00001 0.00000 66 4YZ 0.00027 0.00000 0.00032 0.00022 -0.00001 67 8 H 1S -0.00108 -0.00002 0.00009 -0.00310 0.00001 68 2S -0.00895 -0.00277 -0.00001 -0.00698 0.00029 69 9 H 1S -0.00189 0.00005 0.00006 -0.00245 0.00000 70 2S -0.00705 -0.00094 0.00008 -0.00870 0.00015 71 10 C 1S 0.00002 0.00000 0.00007 0.00004 0.00000 72 2S -0.00025 0.00000 -0.00091 -0.00072 0.00000 73 2PX 0.00001 -0.00045 0.00001 -0.00002 0.00000 74 2PY -0.00111 -0.00002 -0.00116 -0.00264 0.00000 75 2PZ 0.00040 0.00000 0.00225 -0.00064 0.00000 76 3S -0.00116 -0.00002 -0.00679 -0.00182 -0.00007 77 3PX 0.00004 -0.00161 0.00002 -0.00004 0.00000 78 3PY -0.00295 -0.00004 -0.00386 -0.00540 -0.00006 79 3PZ 0.00122 0.00001 0.00293 -0.00065 -0.00005 80 4XX 0.00000 0.00000 -0.00007 0.00007 0.00000 81 4YY 0.00001 0.00000 0.00003 -0.00002 0.00000 82 4ZZ 0.00001 0.00000 0.00011 -0.00003 0.00000 83 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00005 0.00000 0.00004 0.00011 0.00000 86 11 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 87 2S 0.00018 0.00001 -0.00017 0.00108 0.00001 88 12 H 1S 0.00002 -0.00003 -0.00007 0.00013 0.00000 89 2S 0.00041 -0.00010 0.00002 0.00094 0.00000 90 13 C 1S -0.00026 -0.00110 -0.00050 -0.00026 -0.00005 91 2S 0.00515 0.01278 0.00489 0.00330 0.00117 92 2PX 0.02128 0.00643 0.00631 0.00627 -0.00052 93 2PY 0.00288 0.00898 -0.00084 0.00220 0.00086 94 2PZ 0.00548 0.00763 0.00164 -0.00113 0.00096 95 3S -0.02699 0.01197 0.00413 -0.00210 0.00202 96 3PX 0.00421 -0.00130 0.00218 0.00124 -0.00059 97 3PY -0.00132 0.00805 0.00158 0.00211 0.00060 98 3PZ 0.00146 0.00463 0.00069 -0.00109 0.00121 99 4XX 0.00170 -0.00016 0.00059 0.00067 0.00004 100 4YY -0.00059 -0.00055 -0.00044 -0.00017 -0.00004 101 4ZZ -0.00022 0.00026 -0.00015 -0.00033 -0.00004 102 4XY 0.00054 0.00011 0.00004 0.00015 -0.00002 103 4XZ 0.00020 0.00006 0.00007 0.00014 0.00002 104 4YZ 0.00010 0.00013 0.00003 0.00005 -0.00007 105 14 H 1S -0.00290 -0.00318 0.00000 -0.00071 0.00004 106 2S -0.01012 -0.01228 0.00000 -0.00315 0.00023 107 15 C 1S 0.00011 0.00000 0.00017 0.00000 0.00000 108 2S -0.00070 0.00000 -0.00018 0.00000 0.00000 109 2PX 0.00000 -0.00074 0.00000 0.00000 0.00000 110 2PY -0.00059 0.00000 0.00282 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.00068 0.00000 112 3S -0.00214 0.00000 0.00257 0.00000 -0.00003 113 3PX 0.00000 -0.00249 0.00000 0.00000 0.00000 114 3PY 0.00257 0.00000 0.01035 0.00000 -0.00008 115 3PZ 0.00000 0.00000 0.00000 -0.00149 0.00000 116 4XX -0.00003 0.00000 -0.00008 0.00000 0.00000 117 4YY 0.00000 0.00000 -0.00007 0.00000 0.00000 118 4ZZ -0.00001 0.00000 -0.00004 0.00000 0.00000 119 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 122 16 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 123 2S 0.00017 0.00000 -0.00025 0.00000 0.00000 124 17 C 1S 0.00002 0.00009 0.00004 0.00003 0.00000 125 2S -0.00074 -0.00146 -0.00114 -0.00043 0.00000 126 2PX -0.00155 -0.00024 -0.00063 -0.00070 -0.00001 127 2PY -0.00126 -0.00303 0.00019 -0.00069 -0.00001 128 2PZ -0.00005 -0.00041 0.00031 -0.00045 0.00002 129 3S -0.00352 0.00057 -0.00962 0.00007 -0.00008 130 3PX -0.00299 -0.00009 -0.00186 -0.00078 -0.00013 131 3PY -0.00094 -0.00099 -0.00151 0.00077 -0.00009 132 3PZ 0.00056 -0.00036 0.00062 -0.00310 0.00023 133 4XX 0.00000 0.00006 0.00003 0.00001 0.00000 134 4YY 0.00006 0.00006 0.00008 0.00002 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 136 4XY 0.00017 0.00006 0.00016 0.00006 0.00000 137 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 138 4YZ 0.00004 0.00007 0.00004 -0.00001 0.00000 139 18 H 1S 0.00007 0.00014 0.00004 0.00004 0.00000 140 2S 0.00121 0.00178 0.00093 0.00055 0.00001 141 19 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 142 2S 0.00038 0.00046 0.00010 -0.00005 0.00000 143 2PX -0.00336 -0.00313 -0.00024 -0.00022 0.00002 144 2PY -0.00008 0.00016 -0.00009 -0.00001 0.00000 145 2PZ -0.00049 -0.00009 -0.00004 0.00069 0.00000 146 3S 0.00013 0.00011 0.00034 -0.00020 0.00005 147 3PX -0.01851 -0.01124 -0.00092 -0.00074 0.00066 148 3PY -0.00037 0.00053 -0.00039 -0.00005 -0.00001 149 3PZ -0.00259 -0.00056 -0.00016 0.00402 0.00002 150 4XX -0.00007 0.00040 0.00000 0.00001 0.00001 151 4YY 0.00013 -0.00017 0.00000 0.00002 0.00000 152 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 153 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 154 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 155 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00003 0.00002 -0.00002 -0.00001 0.00000 158 2PX 0.00013 -0.00002 0.00000 -0.00005 0.00000 159 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 160 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 161 3S 0.00016 0.00045 -0.00008 -0.00005 0.00000 162 3PX -0.00022 -0.00009 -0.00039 -0.00012 -0.00001 163 3PY -0.00044 0.00025 0.00000 0.00002 -0.00001 164 3PZ 0.00024 0.00019 0.00008 0.00038 0.00000 165 4XX -0.00005 -0.00003 -0.00004 0.00001 0.00000 166 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00002 0.00000 0.00002 0.00000 0.00000 168 4XY -0.00001 -0.00002 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00020 -0.00010 -0.00008 0.00000 0.00000 173 22 H 1S 0.00006 -0.00001 0.00005 -0.00002 0.00000 174 2S 0.00186 0.00021 0.00090 -0.00054 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 -0.00005 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 11 12 13 14 15 11 4YY 0.00181 12 4ZZ -0.00024 0.00141 13 4XY 0.00000 0.00000 0.00070 14 4XZ 0.00000 0.00000 0.00000 0.00115 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00001 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00004 0.00000 0.00004 0.00000 0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00027 -0.00014 0.00004 0.00000 0.00003 22 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 23 3PY 0.00045 -0.00007 0.00010 -0.00002 0.00005 24 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00000 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 34 2S -0.00020 0.00002 0.00044 0.00113 0.00019 35 2PX -0.00040 -0.00007 0.00049 0.00112 0.00039 36 2PY -0.00001 0.00015 0.00010 0.00050 0.00005 37 2PZ -0.00006 -0.00026 0.00052 0.00010 0.00006 38 3S -0.00103 0.00030 0.00026 0.00072 0.00007 39 3PX -0.00077 0.00020 0.00004 0.00011 0.00011 40 3PY -0.00017 0.00000 0.00011 0.00016 0.00004 41 3PZ -0.00023 -0.00040 0.00013 -0.00005 0.00000 42 4XX -0.00002 -0.00006 -0.00003 -0.00007 0.00002 43 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 44 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 45 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 46 4XZ -0.00002 0.00001 0.00005 0.00005 0.00000 47 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 48 5 H 1S 0.00000 0.00005 0.00000 0.00003 0.00000 49 2S -0.00017 0.00060 -0.00001 0.00001 -0.00001 50 6 H 1S 0.00743 -0.00103 0.00001 0.00000 0.00000 51 2S 0.00679 -0.00272 0.00000 0.00000 0.00000 52 7 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00003 53 2S -0.00022 0.00201 0.00000 0.00002 0.00061 54 2PX 0.00000 0.00004 0.00004 0.00103 0.00001 55 2PY -0.00001 0.00105 0.00000 0.00001 0.00015 56 2PZ -0.00028 0.00087 0.00001 0.00004 0.00139 57 3S -0.00123 0.00357 0.00000 0.00002 0.00039 58 3PX 0.00000 0.00003 0.00004 0.00069 0.00000 59 3PY -0.00025 0.00079 0.00000 0.00000 0.00020 60 3PZ -0.00068 0.00095 0.00000 0.00001 0.00028 61 4XX -0.00001 0.00001 0.00000 0.00000 -0.00002 62 4YY 0.00002 -0.00007 0.00000 0.00000 0.00000 63 4ZZ -0.00006 0.00002 0.00000 0.00000 -0.00001 64 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 65 4XZ 0.00000 -0.00001 0.00002 -0.00013 0.00000 66 4YZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 67 8 H 1S 0.00000 0.00003 0.00000 0.00006 0.00000 68 2S -0.00012 -0.00002 -0.00001 0.00027 -0.00002 69 9 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 70 2S -0.00015 0.00023 0.00000 0.00022 -0.00002 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00001 0.00000 0.00000 0.00000 0.00001 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00005 -0.00002 0.00000 0.00000 0.00006 75 2PZ 0.00001 0.00000 0.00000 0.00000 0.00001 76 3S 0.00026 -0.00003 0.00000 0.00000 0.00007 77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00052 -0.00031 0.00000 0.00000 0.00018 79 3PZ 0.00001 0.00003 0.00000 0.00000 0.00002 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00002 0.00001 0.00000 0.00000 -0.00001 90 13 C 1S 0.00000 0.00000 -0.00004 -0.00005 -0.00001 91 2S -0.00021 -0.00020 0.00079 0.00082 0.00022 92 2PX -0.00020 -0.00016 0.00097 0.00104 0.00058 93 2PY -0.00009 0.00001 0.00001 0.00051 0.00000 94 2PZ -0.00005 -0.00009 0.00056 0.00001 0.00000 95 3S -0.00138 0.00023 0.00038 0.00045 0.00008 96 3PX -0.00049 0.00056 0.00008 0.00015 0.00011 97 3PY -0.00016 -0.00021 -0.00004 0.00017 -0.00002 98 3PZ -0.00014 -0.00061 0.00012 0.00022 0.00004 99 4XX -0.00008 0.00000 -0.00005 -0.00001 0.00002 100 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 101 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 102 4XY 0.00000 -0.00006 0.00000 -0.00001 0.00000 103 4XZ -0.00004 0.00000 0.00002 0.00001 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 106 2S -0.00022 0.00022 0.00000 -0.00005 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 114 3PY -0.00007 -0.00004 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00002 0.00000 0.00001 0.00000 0.00000 126 2PX 0.00001 0.00001 0.00000 0.00001 0.00000 127 2PY 0.00008 -0.00001 0.00007 0.00000 0.00002 128 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 129 3S 0.00041 -0.00008 0.00007 0.00000 0.00003 130 3PX 0.00005 0.00015 0.00001 0.00001 0.00002 131 3PY 0.00050 -0.00018 0.00011 0.00001 0.00004 132 3PZ 0.00001 -0.00011 0.00002 0.00006 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00001 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 147 3PX -0.00004 -0.00005 -0.00002 -0.00003 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 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 2.05255 17 2S -0.01300 0.32979 18 2PX 0.00000 0.00000 0.33605 19 2PY 0.00000 0.00000 0.00000 0.40750 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40476 21 3S -0.03625 0.23663 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.06043 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09286 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08778 25 4XX -0.00106 -0.00560 0.00000 0.00000 0.00000 26 4YY -0.00117 -0.00391 0.00000 0.00000 0.00000 27 4ZZ -0.00130 -0.00096 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 H 1S -0.00177 0.03024 0.00016 0.01663 0.08113 32 2S -0.00124 0.01411 0.00021 0.01055 0.05163 33 4 C 1S 0.00000 -0.00015 0.00000 -0.00107 0.00000 34 2S -0.00015 0.00403 0.00000 0.02335 0.00000 35 2PX 0.00000 0.00000 0.00173 0.00000 0.00000 36 2PY -0.00107 0.02335 0.00000 0.08230 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00068 38 3S 0.00070 0.00362 0.00000 0.02985 0.00000 39 3PX 0.00000 0.00000 0.00271 0.00000 0.00000 40 3PY -0.00042 0.01314 0.00000 0.03102 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00356 42 4XX 0.00000 -0.00031 0.00000 -0.00100 0.00000 43 4YY -0.00012 0.00289 0.00000 0.00383 0.00000 44 4ZZ 0.00000 -0.00026 0.00000 -0.00072 0.00000 45 4XY 0.00000 0.00000 0.00074 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00107 48 5 H 1S 0.00000 -0.00010 0.00000 -0.00031 -0.00009 49 2S 0.00013 -0.00185 -0.00001 -0.00473 -0.00138 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00007 0.00002 0.00033 0.00001 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 56 2PZ 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 57 3S 0.00001 -0.00038 -0.00028 -0.00026 -0.00034 58 3PX 0.00000 -0.00005 0.00000 0.00000 -0.00009 59 3PY 0.00000 -0.00004 -0.00011 0.00005 -0.00026 60 3PZ 0.00002 -0.00026 -0.00023 -0.00036 -0.00011 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00007 0.00001 0.00000 0.00008 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00003 -0.00004 0.00000 -0.00012 73 2PX 0.00000 -0.00004 -0.00002 0.00000 -0.00007 74 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 75 2PZ 0.00000 -0.00013 -0.00018 0.00000 -0.00032 76 3S 0.00002 -0.00047 -0.00064 0.00000 -0.00208 77 3PX 0.00004 -0.00038 -0.00003 0.00000 0.00028 78 3PY 0.00000 0.00000 0.00000 0.00017 0.00000 79 3PZ 0.00009 -0.00177 -0.00176 0.00000 -0.00437 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00003 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00001 0.00001 0.00000 0.00005 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 87 2S 0.00001 -0.00030 -0.00003 -0.00003 -0.00107 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00009 0.00014 0.00001 0.00022 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 92 2PX 0.00000 -0.00003 -0.00007 -0.00001 0.00000 93 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 94 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 95 3S 0.00001 -0.00012 -0.00110 -0.00009 -0.00004 96 3PX 0.00003 -0.00071 -0.00185 0.00001 -0.00008 97 3PY 0.00001 -0.00020 -0.00074 0.00002 -0.00001 98 3PZ 0.00001 -0.00012 -0.00016 0.00005 0.00020 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 -0.00015 -0.00061 -0.00012 -0.00033 108 2S -0.00014 0.00364 0.01260 0.00267 0.00692 109 2PX -0.00072 0.01596 0.02291 0.00826 0.01981 110 2PY -0.00013 0.00259 0.00707 -0.00071 0.00306 111 2PZ -0.00027 0.00658 0.01679 0.00325 0.00208 112 3S 0.00033 0.00343 0.01662 0.00283 0.01329 113 3PX -0.00038 0.00965 0.00565 0.00538 0.01094 114 3PY -0.00011 0.00265 0.00457 -0.00111 0.00294 115 3PZ -0.00049 0.00610 0.01013 0.00330 -0.00282 116 4XX -0.00003 0.00080 -0.00019 0.00042 0.00077 117 4YY 0.00000 -0.00020 -0.00040 -0.00001 -0.00006 118 4ZZ 0.00000 0.00002 -0.00007 0.00015 -0.00026 119 4XY -0.00002 0.00044 0.00049 0.00010 0.00052 120 4XZ -0.00005 0.00113 0.00112 0.00050 0.00010 121 4YZ -0.00001 0.00019 0.00039 0.00005 0.00006 122 16 H 1S 0.00000 -0.00010 -0.00019 -0.00024 -0.00004 123 2S 0.00013 -0.00192 -0.00231 -0.00442 -0.00066 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00006 -0.00020 0.00000 0.00000 126 2PX 0.00000 -0.00029 -0.00040 0.00001 -0.00003 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00002 0.00000 -0.00003 129 3S 0.00008 -0.00161 -0.00116 0.00003 -0.00012 130 3PX 0.00031 -0.00500 -0.00266 0.00008 -0.00027 131 3PY 0.00001 -0.00008 -0.00023 -0.00018 -0.00001 132 3PZ 0.00001 -0.00010 -0.00006 0.00000 -0.00020 133 4XX 0.00000 0.00003 0.00015 0.00000 0.00001 134 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00009 0.00032 0.00003 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 143 2PX 0.00000 -0.00001 0.00002 -0.00010 0.00000 144 2PY 0.00000 -0.00007 -0.00007 -0.00021 -0.00001 145 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 146 3S -0.00001 -0.00026 -0.00066 0.00103 -0.00044 147 3PX 0.00001 -0.00053 0.00018 -0.00173 -0.00008 148 3PY 0.00008 -0.00234 -0.00106 -0.00371 -0.00031 149 3PZ 0.00000 -0.00009 0.00009 -0.00069 -0.00009 150 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 151 4YY 0.00000 -0.00001 -0.00001 -0.00004 0.00000 152 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 153 4XY 0.00000 0.00001 0.00001 0.00008 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00008 -0.00018 -0.00014 -0.00007 158 2PX 0.00000 -0.00028 -0.00050 -0.00016 -0.00025 159 2PY 0.00000 -0.00001 -0.00032 0.00001 -0.00016 160 2PZ 0.00000 -0.00010 -0.00027 -0.00010 -0.00003 161 3S 0.00007 -0.00069 -0.00165 -0.00130 -0.00085 162 3PX 0.00018 -0.00221 -0.00130 -0.00115 -0.00139 163 3PY 0.00001 -0.00016 -0.00201 0.00000 -0.00117 164 3PZ 0.00007 -0.00085 -0.00184 -0.00069 0.00001 165 4XX 0.00000 0.00003 0.00012 -0.00001 0.00006 166 4YY 0.00000 -0.00001 -0.00005 0.00000 -0.00002 167 4ZZ 0.00000 0.00000 0.00003 -0.00001 0.00001 168 4XY 0.00000 0.00001 0.00003 0.00000 0.00001 169 4XZ 0.00000 0.00000 0.00004 0.00000 0.00001 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00013 0.00054 0.00002 0.00006 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00004 0.00004 0.00003 0.00027 175 23 O 1S 0.00000 -0.00003 -0.00044 -0.00002 -0.00013 176 2S -0.00001 0.00048 0.00858 0.00069 0.00254 177 2PX -0.00018 0.01067 0.03310 0.00456 0.01084 178 2PY -0.00002 0.00127 0.00482 -0.00022 0.00104 179 2PZ -0.00003 0.00219 0.00953 0.00074 -0.00008 180 3S 0.00095 -0.00832 0.01259 -0.00222 0.00467 181 3PX -0.00206 0.02157 0.03264 0.00660 0.01258 182 3PY -0.00043 0.00401 0.00895 -0.00282 0.00212 183 3PZ -0.00033 0.00390 0.01022 0.00104 -0.00447 184 4XX -0.00014 0.00205 0.00028 0.00082 0.00123 185 4YY 0.00000 0.00000 0.00047 0.00000 0.00010 186 4ZZ 0.00000 -0.00013 -0.00029 0.00016 -0.00008 187 4XY -0.00005 0.00064 0.00134 0.00036 0.00049 188 4XZ -0.00007 0.00075 0.00074 0.00013 0.00006 189 4YZ -0.00001 0.00012 0.00037 0.00012 -0.00001 21 22 23 24 25 21 3S 0.34398 22 3PX 0.00000 0.05533 23 3PY 0.00000 0.00000 0.08057 24 3PZ 0.00000 0.00000 0.00000 0.06756 25 4XX -0.00747 0.00000 0.00000 0.00000 0.00327 26 4YY -0.00211 0.00000 0.00000 0.00000 -0.00030 27 4ZZ 0.00180 0.00000 0.00000 0.00000 -0.00042 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 H 1S 0.04233 -0.00023 0.00783 0.04271 -0.00142 32 2S 0.02701 -0.00016 0.00758 0.03889 -0.00399 33 4 C 1S 0.00070 0.00000 -0.00042 0.00000 0.00000 34 2S 0.00362 0.00000 0.01314 0.00000 -0.00031 35 2PX 0.00000 0.00271 0.00000 0.00000 0.00000 36 2PY 0.02984 0.00000 0.03102 0.00000 -0.00100 37 2PZ 0.00000 0.00000 0.00000 0.00355 0.00000 38 3S -0.02092 0.00000 0.00612 0.00000 -0.00118 39 3PX 0.00000 0.00273 0.00000 0.00000 0.00000 40 3PY 0.00611 0.00000 0.00938 0.00000 -0.00211 41 3PZ 0.00000 0.00000 0.00000 0.00561 0.00000 42 4XX -0.00118 0.00000 -0.00211 0.00000 0.00001 43 4YY 0.00442 0.00000 0.00291 0.00000 -0.00003 44 4ZZ -0.00153 0.00000 -0.00152 0.00000 0.00000 45 4XY 0.00000 0.00037 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00053 0.00000 48 5 H 1S -0.00299 0.00000 -0.00292 -0.00021 0.00000 49 2S -0.01100 -0.00004 -0.00782 -0.00111 0.00022 50 6 H 1S 0.00008 0.00000 0.00021 0.00000 0.00000 51 2S 0.00148 0.00001 0.00285 0.00005 0.00000 52 7 C 1S 0.00001 0.00000 0.00000 0.00001 0.00000 53 2S -0.00041 -0.00002 -0.00008 -0.00042 0.00000 54 2PX 0.00012 0.00001 -0.00016 0.00014 0.00000 55 2PY -0.00008 -0.00021 0.00003 0.00002 0.00000 56 2PZ -0.00118 -0.00005 -0.00052 -0.00082 0.00000 57 3S -0.00470 -0.00049 -0.00138 -0.00202 0.00001 58 3PX 0.00018 -0.00008 -0.00039 0.00019 0.00000 59 3PY -0.00035 -0.00064 -0.00008 -0.00013 -0.00002 60 3PZ -0.00464 -0.00019 -0.00135 -0.00160 0.00004 61 4XX 0.00003 0.00001 0.00001 0.00003 0.00000 62 4YY 0.00001 -0.00001 0.00003 -0.00001 0.00000 63 4ZZ -0.00004 0.00000 -0.00005 -0.00001 0.00000 64 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 65 4XZ -0.00001 0.00000 0.00001 0.00000 0.00000 66 4YZ 0.00001 -0.00001 0.00001 0.00002 0.00000 67 8 H 1S 0.00007 0.00001 -0.00003 0.00008 0.00000 68 2S 0.00151 0.00004 -0.00008 0.00096 0.00000 69 9 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 70 2S 0.00009 -0.00008 0.00012 0.00004 0.00000 71 10 C 1S 0.00004 0.00003 0.00000 0.00012 0.00000 72 2S -0.00033 -0.00062 0.00000 -0.00094 0.00000 73 2PX -0.00096 -0.00011 0.00000 -0.00098 0.00000 74 2PY 0.00000 0.00000 0.00006 0.00000 0.00000 75 2PZ -0.00021 -0.00236 0.00001 0.00000 -0.00001 76 3S 0.00107 -0.00118 0.00001 -0.00309 -0.00005 77 3PX -0.00224 0.00043 0.00001 -0.00061 0.00002 78 3PY -0.00001 0.00000 0.00073 -0.00001 0.00000 79 3PZ 0.00055 -0.00240 0.00001 -0.00152 -0.00050 80 4XX 0.00002 0.00004 0.00000 -0.00003 0.00000 81 4YY -0.00006 -0.00003 0.00000 -0.00008 0.00000 82 4ZZ 0.00012 0.00005 0.00000 0.00021 0.00000 83 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 84 4XZ 0.00011 0.00002 0.00000 0.00018 0.00000 85 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 86 11 H 1S -0.00043 -0.00003 -0.00004 -0.00086 0.00000 87 2S -0.00289 -0.00002 -0.00004 -0.00428 -0.00003 88 12 H 1S 0.00005 0.00013 0.00002 0.00006 0.00000 89 2S 0.00092 0.00142 0.00018 0.00116 0.00000 90 13 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 91 2S -0.00026 -0.00031 -0.00028 -0.00002 0.00000 92 2PX -0.00099 -0.00036 0.00003 -0.00002 0.00000 93 2PY -0.00021 -0.00026 0.00002 -0.00005 0.00000 94 2PZ -0.00010 0.00002 0.00010 0.00019 0.00000 95 3S -0.00210 -0.00083 -0.00056 -0.00019 0.00000 96 3PX -0.00370 -0.00052 0.00158 -0.00019 0.00015 97 3PY -0.00226 -0.00101 -0.00009 -0.00015 0.00001 98 3PZ -0.00056 -0.00002 0.00028 0.00089 0.00001 99 4XX 0.00000 0.00003 -0.00005 0.00000 0.00000 100 4YY 0.00002 -0.00001 0.00003 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY -0.00005 0.00002 0.00001 -0.00001 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 106 2S -0.00016 0.00009 0.00005 0.00001 0.00000 107 15 C 1S 0.00086 0.00004 -0.00021 -0.00007 -0.00004 108 2S 0.00416 0.00366 0.00117 0.00623 0.00091 109 2PX 0.02031 0.00382 0.00507 0.01151 -0.00054 110 2PY 0.00519 0.00346 0.00105 0.00182 0.00047 111 2PZ 0.00316 0.01023 0.00285 -0.00098 0.00128 112 3S -0.01334 -0.00538 0.00188 0.00757 0.00395 113 3PX 0.00883 -0.00129 0.00468 0.00738 -0.00037 114 3PY 0.00178 0.00081 -0.00075 0.00105 0.00098 115 3PZ 0.00075 0.00559 0.00312 -0.00222 0.00154 116 4XX 0.00138 0.00032 0.00031 0.00057 0.00003 117 4YY -0.00103 -0.00077 -0.00017 -0.00023 -0.00002 118 4ZZ 0.00030 0.00021 0.00000 -0.00040 -0.00006 119 4XY 0.00026 0.00004 0.00011 0.00013 -0.00003 120 4XZ 0.00072 0.00011 0.00016 -0.00005 -0.00007 121 4YZ 0.00007 0.00011 0.00004 0.00000 0.00002 122 16 H 1S -0.00280 -0.00200 -0.00019 -0.00057 0.00000 123 2S -0.01085 -0.00476 -0.00312 -0.00206 -0.00019 124 17 C 1S 0.00007 0.00016 0.00000 0.00000 0.00000 125 2S -0.00130 -0.00127 0.00005 -0.00010 0.00003 126 2PX -0.00508 0.00016 0.00017 -0.00047 0.00020 127 2PY -0.00001 0.00001 -0.00013 0.00001 0.00000 128 2PZ -0.00016 0.00026 0.00001 -0.00013 0.00000 129 3S -0.00207 -0.00010 0.00018 -0.00010 -0.00003 130 3PX -0.01546 0.00047 0.00028 -0.00064 0.00052 131 3PY -0.00034 -0.00009 -0.00003 -0.00001 0.00002 132 3PZ -0.00083 0.00028 0.00003 0.00074 0.00004 133 4XX 0.00025 0.00048 -0.00001 0.00004 0.00000 134 4YY -0.00005 -0.00011 0.00000 0.00000 0.00000 135 4ZZ 0.00002 -0.00009 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 138 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 139 18 H 1S 0.00009 0.00004 0.00001 -0.00002 0.00000 140 2S 0.00133 0.00068 0.00015 -0.00015 -0.00003 141 19 O 1S -0.00008 0.00003 -0.00010 0.00000 0.00000 142 2S 0.00139 -0.00038 0.00111 0.00011 0.00000 143 2PX -0.00031 0.00012 -0.00113 0.00026 0.00000 144 2PY -0.00306 0.00066 -0.00405 0.00021 0.00000 145 2PZ -0.00011 0.00012 -0.00044 0.00003 0.00000 146 3S 0.00854 -0.00303 0.01007 -0.00064 -0.00007 147 3PX -0.00158 0.00018 -0.00335 0.00072 0.00000 148 3PY -0.01412 0.00188 -0.01163 0.00061 -0.00010 149 3PZ -0.00057 0.00048 -0.00160 0.00009 0.00002 150 4XX 0.00000 0.00002 -0.00026 0.00005 0.00000 151 4YY -0.00039 0.00007 -0.00051 0.00004 0.00000 152 4ZZ -0.00005 0.00001 -0.00015 0.00000 0.00000 153 4XY -0.00001 0.00002 0.00006 0.00003 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00001 0.00002 0.00004 0.00001 0.00000 156 20 C 1S 0.00005 0.00009 0.00007 0.00003 0.00000 157 2S -0.00057 -0.00088 -0.00116 0.00000 0.00000 158 2PX -0.00271 -0.00162 -0.00041 -0.00105 0.00004 159 2PY 0.00053 -0.00229 -0.00054 -0.00062 -0.00002 160 2PZ -0.00102 -0.00193 -0.00022 0.00004 0.00001 161 3S 0.00005 -0.00143 -0.00299 -0.00029 -0.00017 162 3PX -0.00510 -0.00187 -0.00112 -0.00131 -0.00003 163 3PY 0.00083 -0.00293 -0.00013 -0.00101 -0.00029 164 3PZ -0.00241 -0.00029 -0.00089 0.00002 0.00027 165 4XX 0.00027 0.00013 0.00000 0.00041 0.00000 166 4YY -0.00016 -0.00063 0.00006 -0.00018 0.00000 167 4ZZ -0.00002 0.00064 -0.00006 -0.00004 0.00001 168 4XY 0.00004 -0.00011 -0.00004 -0.00001 0.00000 169 4XZ -0.00008 0.00005 0.00001 0.00000 0.00001 170 4YZ -0.00001 0.00000 -0.00002 -0.00001 0.00001 171 21 H 1S 0.00012 0.00007 -0.00002 0.00008 0.00000 172 2S 0.00113 0.00002 0.00012 0.00049 -0.00005 173 22 H 1S 0.00005 0.00042 -0.00006 -0.00012 0.00000 174 2S -0.00021 0.00301 -0.00016 -0.00082 0.00010 175 23 O 1S 0.00148 0.00012 -0.00014 0.00028 -0.00007 176 2S -0.02197 -0.00284 0.00162 -0.00332 0.00199 177 2PX 0.00915 0.00266 0.00102 0.00537 0.00056 178 2PY 0.00251 0.00059 0.00449 0.00039 0.00092 179 2PZ -0.00024 0.01120 0.00037 0.00037 0.00327 180 3S -0.07455 -0.00978 0.00053 -0.00792 0.00392 181 3PX 0.01576 0.00085 0.00144 0.00734 0.00007 182 3PY 0.00656 0.00152 0.01041 0.00085 0.00157 183 3PZ -0.00269 0.01884 0.00065 0.00043 0.00512 184 4XX 0.00256 -0.00030 0.00039 0.00072 -0.00002 185 4YY 0.00061 0.00050 -0.00014 0.00021 0.00009 186 4ZZ 0.00031 0.00026 0.00017 -0.00031 -0.00010 187 4XY 0.00028 0.00004 0.00039 0.00009 0.00003 188 4XZ 0.00020 0.00005 0.00002 0.00024 0.00008 189 4YZ 0.00003 0.00015 0.00007 0.00001 0.00009 26 27 28 29 30 26 4YY 0.00176 27 4ZZ -0.00011 0.00208 28 4XY 0.00000 0.00000 0.00123 29 4XZ 0.00000 0.00000 0.00000 0.00184 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00109 31 3 H 1S -0.00082 0.00568 0.00000 0.00001 0.00241 32 2S -0.00127 0.00621 0.00000 0.00000 0.00049 33 4 C 1S -0.00012 0.00000 0.00000 0.00000 0.00000 34 2S 0.00289 -0.00026 0.00000 0.00000 0.00000 35 2PX 0.00000 0.00000 0.00074 0.00000 0.00000 36 2PY 0.00383 -0.00072 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00107 38 3S 0.00442 -0.00153 0.00000 0.00000 0.00000 39 3PX 0.00000 0.00000 0.00037 0.00000 0.00000 40 3PY 0.00291 -0.00151 0.00000 0.00000 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00052 42 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00003 -0.00003 0.00000 0.00000 0.00000 44 4ZZ -0.00003 0.00002 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00013 48 5 H 1S 0.00001 0.00000 0.00000 0.00000 0.00004 49 2S -0.00025 0.00008 0.00000 0.00000 0.00025 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00001 0.00000 0.00000 0.00000 0.00000 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 0.00002 0.00000 -0.00002 -0.00001 58 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 59 3PY 0.00003 -0.00003 0.00000 -0.00001 0.00000 60 3PZ -0.00004 0.00001 -0.00001 -0.00002 -0.00003 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00001 0.00000 0.00001 0.00000 73 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00008 0.00000 0.00004 0.00000 76 3S -0.00010 0.00031 0.00000 0.00002 0.00000 77 3PX -0.00002 0.00001 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 79 3PZ -0.00009 0.00099 0.00000 0.00002 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00002 0.00005 0.00000 -0.00001 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00001 0.00001 -0.00001 -0.00001 0.00000 96 3PX -0.00009 0.00000 0.00001 -0.00001 0.00000 97 3PY 0.00002 -0.00002 0.00001 -0.00001 0.00000 98 3PZ 0.00000 0.00000 0.00001 0.00002 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 108 2S -0.00021 -0.00010 0.00040 0.00104 0.00017 109 2PX -0.00036 -0.00005 0.00053 0.00157 0.00030 110 2PY -0.00001 0.00006 0.00012 0.00046 0.00006 111 2PZ -0.00016 -0.00033 0.00040 0.00004 0.00002 112 3S -0.00081 -0.00204 0.00022 0.00087 0.00012 113 3PX -0.00033 -0.00004 0.00004 0.00016 0.00012 114 3PY -0.00032 -0.00052 0.00022 0.00020 0.00006 115 3PZ -0.00046 -0.00075 0.00014 -0.00006 0.00000 116 4XX -0.00004 -0.00001 -0.00003 -0.00008 0.00000 117 4YY 0.00002 -0.00002 0.00000 -0.00002 0.00000 118 4ZZ -0.00002 0.00002 -0.00001 0.00001 -0.00001 119 4XY 0.00000 -0.00003 0.00000 0.00005 0.00000 120 4XZ -0.00001 0.00001 0.00003 0.00005 -0.00001 121 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 122 16 H 1S 0.00005 -0.00001 0.00004 0.00000 0.00002 123 2S 0.00073 -0.00023 0.00010 -0.00004 0.00007 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX -0.00001 -0.00001 0.00000 -0.00001 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S -0.00001 0.00007 0.00001 -0.00002 0.00000 130 3PX -0.00010 -0.00005 0.00001 -0.00004 0.00000 131 3PY 0.00000 0.00000 -0.00005 0.00000 0.00000 132 3PZ -0.00001 -0.00001 0.00000 0.00002 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00007 0.00004 -0.00004 -0.00001 0.00000 147 3PX 0.00001 0.00003 0.00010 0.00000 0.00004 148 3PY 0.00013 0.00004 0.00011 -0.00001 0.00003 149 3PZ 0.00001 -0.00001 0.00001 0.00001 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00001 0.00002 0.00000 0.00001 158 2PX -0.00002 0.00002 0.00005 0.00002 0.00002 159 2PY 0.00000 0.00002 0.00001 0.00000 0.00000 160 2PZ -0.00001 0.00001 0.00003 0.00001 0.00000 161 3S -0.00012 0.00020 0.00009 -0.00007 0.00003 162 3PX -0.00020 0.00035 0.00009 0.00005 0.00004 163 3PY 0.00002 0.00016 -0.00004 -0.00005 -0.00002 164 3PZ -0.00010 -0.00005 0.00006 -0.00003 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00002 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 -0.00013 -0.00001 -0.00007 0.00000 175 23 O 1S 0.00000 0.00001 -0.00003 -0.00005 -0.00001 176 2S -0.00008 -0.00018 0.00066 0.00101 0.00015 177 2PX -0.00043 0.00031 0.00082 0.00332 0.00033 178 2PY 0.00013 0.00001 0.00048 0.00035 0.00012 179 2PZ -0.00012 0.00003 0.00032 -0.00012 0.00000 180 3S 0.00027 -0.00118 0.00095 0.00110 0.00027 181 3PX -0.00175 0.00164 0.00032 0.00172 0.00020 182 3PY -0.00035 -0.00003 0.00111 0.00029 0.00026 183 3PZ -0.00056 -0.00112 0.00016 0.00069 0.00003 184 4XX -0.00005 0.00003 0.00003 0.00006 0.00002 185 4YY -0.00003 0.00000 0.00002 0.00001 0.00001 186 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 187 4XY 0.00001 -0.00001 -0.00002 0.00013 -0.00001 188 4XZ -0.00002 0.00000 0.00003 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.21988 32 2S 0.11424 0.15949 33 4 C 1S 0.00000 0.00013 2.05255 34 2S -0.00010 -0.00185 -0.01300 0.32980 35 2PX 0.00000 -0.00001 0.00000 0.00000 0.33606 36 2PY -0.00031 -0.00474 0.00000 0.00000 0.00000 37 2PZ -0.00009 -0.00138 0.00000 0.00000 0.00000 38 3S -0.00299 -0.01101 -0.03625 0.23664 0.00000 39 3PX 0.00000 -0.00004 0.00000 0.00000 0.06045 40 3PY -0.00292 -0.00782 0.00000 0.00000 0.00000 41 3PZ -0.00021 -0.00110 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00022 -0.00106 -0.00560 0.00000 43 4YY 0.00001 -0.00025 -0.00117 -0.00391 0.00000 44 4ZZ 0.00000 0.00008 -0.00130 -0.00095 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00004 0.00025 0.00000 0.00000 0.00000 48 5 H 1S -0.00001 -0.00087 -0.00177 0.03025 0.00016 49 2S -0.00087 -0.00361 -0.00124 0.01411 0.00021 50 6 H 1S 0.00000 0.00000 0.00000 -0.00010 -0.00019 51 2S 0.00000 -0.00013 0.00013 -0.00192 -0.00231 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 -0.00003 -0.00004 54 2PX 0.00000 0.00000 0.00000 -0.00004 -0.00002 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 -0.00013 -0.00018 57 3S 0.00000 0.00010 0.00002 -0.00047 -0.00064 58 3PX 0.00000 0.00002 0.00004 -0.00039 -0.00003 59 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00007 0.00009 -0.00177 -0.00176 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00002 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00003 0.00001 -0.00030 -0.00003 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00000 0.00009 0.00014 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00007 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00033 0.00000 -0.00001 -0.00001 76 3S 0.00006 0.00114 0.00001 -0.00038 -0.00028 77 3PX -0.00001 -0.00004 0.00000 -0.00005 0.00000 78 3PY 0.00001 0.00006 0.00000 -0.00004 -0.00011 79 3PZ 0.00027 0.00367 0.00002 -0.00026 -0.00023 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 0.00023 0.00000 0.00007 0.00001 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 -0.00001 0.00000 -0.00006 -0.00020 92 2PX 0.00000 0.00009 0.00000 -0.00029 -0.00040 93 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00007 0.00000 0.00000 0.00002 95 3S 0.00002 0.00010 0.00008 -0.00161 -0.00116 96 3PX 0.00003 0.00061 0.00031 -0.00500 -0.00266 97 3PY -0.00001 -0.00025 0.00001 -0.00008 -0.00023 98 3PZ -0.00001 0.00057 0.00001 -0.00010 -0.00006 99 4XX 0.00000 0.00001 0.00000 0.00003 0.00015 100 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 101 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 0.00009 0.00032 107 15 C 1S 0.00000 0.00018 0.00000 0.00000 0.00000 108 2S -0.00012 -0.00233 0.00000 -0.00003 -0.00003 109 2PX -0.00019 -0.00273 0.00000 -0.00006 -0.00001 110 2PY 0.00000 0.00000 0.00000 -0.00009 -0.00003 111 2PZ -0.00035 -0.00610 0.00000 -0.00002 -0.00001 112 3S -0.00446 -0.01945 0.00001 -0.00067 0.00018 113 3PX -0.00185 -0.00521 0.00003 -0.00070 -0.00011 114 3PY -0.00011 -0.00032 0.00002 -0.00096 0.00089 115 3PZ -0.00266 -0.01193 0.00002 -0.00038 -0.00021 116 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00016 0.00000 0.00001 0.00000 118 4ZZ 0.00005 0.00060 0.00000 0.00000 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00003 0.00001 0.00000 0.00000 0.00000 121 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 122 16 H 1S -0.00001 -0.00062 0.00000 0.00000 0.00000 123 2S -0.00067 -0.00353 0.00000 0.00007 0.00002 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00010 0.00000 0.00000 -0.00001 126 2PX -0.00001 -0.00028 0.00000 -0.00003 -0.00007 127 2PY 0.00000 0.00006 0.00000 0.00000 -0.00002 128 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 129 3S 0.00008 0.00164 0.00001 -0.00012 -0.00110 130 3PX -0.00021 0.00120 0.00003 -0.00071 -0.00185 131 3PY 0.00000 0.00017 0.00001 -0.00020 -0.00074 132 3PZ -0.00029 -0.00029 0.00001 -0.00012 -0.00016 133 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 136 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 137 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 140 2S 0.00000 0.00024 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 -0.00003 -0.00044 142 2S 0.00000 0.00004 -0.00001 0.00048 0.00858 143 2PX 0.00000 0.00006 -0.00018 0.01066 0.03306 144 2PY 0.00000 0.00014 -0.00002 0.00127 0.00483 145 2PZ 0.00000 -0.00001 -0.00003 0.00220 0.00954 146 3S 0.00002 0.00053 0.00095 -0.00832 0.01259 147 3PX 0.00001 0.00048 -0.00205 0.02155 0.03260 148 3PY 0.00003 0.00129 -0.00043 0.00402 0.00896 149 3PZ 0.00000 -0.00006 -0.00033 0.00390 0.01023 150 4XX 0.00000 0.00001 -0.00014 0.00204 0.00027 151 4YY 0.00000 0.00002 0.00000 0.00000 0.00047 152 4ZZ 0.00000 -0.00002 0.00000 -0.00013 -0.00029 153 4XY 0.00000 0.00000 -0.00005 0.00064 0.00134 154 4XZ 0.00000 0.00000 -0.00007 0.00075 0.00074 155 4YZ 0.00000 -0.00001 -0.00001 0.00012 0.00038 156 20 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S 0.00000 0.00021 0.00000 -0.00008 -0.00018 158 2PX 0.00000 0.00022 0.00000 -0.00028 -0.00050 159 2PY 0.00000 0.00019 0.00000 -0.00001 -0.00032 160 2PZ 0.00000 0.00029 0.00000 -0.00010 -0.00027 161 3S 0.00016 0.00153 0.00007 -0.00069 -0.00165 162 3PX 0.00019 0.00150 0.00018 -0.00220 -0.00130 163 3PY 0.00022 0.00139 0.00001 -0.00016 -0.00201 164 3PZ -0.00001 -0.00007 0.00007 -0.00085 -0.00184 165 4XX 0.00000 0.00001 0.00000 0.00003 0.00012 166 4YY 0.00000 0.00002 0.00000 -0.00001 -0.00005 167 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00003 168 4XY 0.00000 0.00001 0.00000 0.00001 0.00003 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 170 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00019 0.00000 0.00013 0.00054 173 22 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2S -0.00001 -0.00054 0.00000 0.00004 0.00004 175 23 O 1S 0.00000 0.00014 0.00000 0.00000 0.00000 176 2S -0.00008 -0.00212 0.00000 -0.00001 -0.00002 177 2PX 0.00001 0.00013 0.00000 -0.00001 0.00002 178 2PY 0.00000 -0.00001 0.00000 -0.00007 -0.00007 179 2PZ -0.00028 -0.00576 0.00000 0.00000 0.00000 180 3S -0.00301 -0.01145 -0.00001 -0.00026 -0.00066 181 3PX 0.00089 0.00352 0.00001 -0.00053 0.00018 182 3PY -0.00001 0.00003 0.00008 -0.00234 -0.00106 183 3PZ -0.00556 -0.02175 0.00000 -0.00009 0.00009 184 4XX 0.00002 -0.00003 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00001 0.00000 -0.00001 -0.00001 186 4ZZ 0.00011 0.00067 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 0.00000 0.00001 0.00001 188 4XZ 0.00009 0.00011 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00002 0.00000 0.00000 0.00001 36 37 38 39 40 36 2PY 0.40748 37 2PZ 0.00000 0.40475 38 3S 0.00000 0.00000 0.34399 39 3PX 0.00000 0.00000 0.00000 0.05535 40 3PY 0.09286 0.00000 0.00000 0.00000 0.08057 41 3PZ 0.00000 0.08778 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00747 0.00000 0.00000 43 4YY 0.00000 0.00000 -0.00211 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00180 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.01660 0.08116 0.04233 -0.00023 0.00781 49 2S 0.01053 0.05165 0.02701 -0.00016 0.00757 50 6 H 1S -0.00024 -0.00004 -0.00280 -0.00200 -0.00019 51 2S -0.00442 -0.00066 -0.01084 -0.00476 -0.00312 52 7 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 53 2S 0.00000 -0.00012 -0.00033 -0.00062 0.00000 54 2PX 0.00000 -0.00007 -0.00096 -0.00011 0.00000 55 2PY 0.00001 0.00000 0.00000 0.00000 0.00006 56 2PZ 0.00000 -0.00032 -0.00021 -0.00236 0.00001 57 3S 0.00000 -0.00208 0.00107 -0.00118 0.00001 58 3PX 0.00000 0.00028 -0.00224 0.00043 0.00001 59 3PY 0.00017 0.00000 -0.00001 0.00000 0.00073 60 3PZ 0.00000 -0.00438 0.00054 -0.00240 0.00001 61 4XX 0.00000 0.00000 0.00002 0.00004 0.00000 62 4YY 0.00000 0.00000 -0.00006 -0.00003 0.00000 63 4ZZ 0.00000 0.00003 0.00012 0.00005 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 65 4XZ 0.00000 0.00005 0.00011 0.00002 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 67 8 H 1S 0.00000 -0.00001 -0.00043 -0.00003 -0.00004 68 2S -0.00003 -0.00107 -0.00290 -0.00002 -0.00004 69 9 H 1S 0.00000 0.00000 0.00005 0.00013 0.00002 70 2S 0.00001 0.00022 0.00092 0.00142 0.00018 71 10 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 72 2S 0.00000 0.00000 -0.00041 -0.00002 -0.00008 73 2PX 0.00000 0.00000 0.00012 0.00001 -0.00016 74 2PY 0.00000 -0.00001 -0.00008 -0.00021 0.00003 75 2PZ -0.00001 -0.00001 -0.00118 -0.00005 -0.00052 76 3S -0.00026 -0.00034 -0.00470 -0.00049 -0.00138 77 3PX 0.00000 -0.00009 0.00018 -0.00008 -0.00039 78 3PY 0.00005 -0.00026 -0.00034 -0.00064 -0.00007 79 3PZ -0.00036 -0.00011 -0.00464 -0.00019 -0.00135 80 4XX 0.00000 0.00000 0.00003 0.00001 0.00001 81 4YY 0.00000 0.00000 0.00001 -0.00001 0.00003 82 4ZZ 0.00000 0.00000 -0.00004 0.00000 -0.00005 83 4XY 0.00000 0.00000 -0.00001 0.00000 0.00001 84 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00001 85 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00001 86 11 H 1S 0.00000 0.00000 0.00007 0.00001 -0.00003 87 2S 0.00000 0.00008 0.00151 0.00004 -0.00008 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 89 2S 0.00000 0.00000 0.00009 -0.00008 0.00012 90 13 C 1S 0.00000 0.00000 0.00007 0.00016 0.00000 91 2S 0.00000 0.00000 -0.00130 -0.00128 0.00005 92 2PX 0.00001 -0.00003 -0.00508 0.00015 0.00017 93 2PY 0.00000 0.00000 -0.00001 0.00001 -0.00013 94 2PZ 0.00000 -0.00003 -0.00016 0.00026 0.00001 95 3S 0.00003 -0.00012 -0.00207 -0.00010 0.00018 96 3PX 0.00008 -0.00027 -0.01545 0.00046 0.00028 97 3PY -0.00018 -0.00001 -0.00034 -0.00009 -0.00003 98 3PZ 0.00000 -0.00020 -0.00083 0.00028 0.00003 99 4XX 0.00000 0.00001 0.00025 0.00048 -0.00001 100 4YY 0.00000 0.00000 -0.00005 -0.00011 0.00000 101 4ZZ 0.00000 0.00000 0.00002 -0.00009 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00001 0.00002 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00009 0.00004 0.00001 106 2S 0.00003 -0.00001 0.00133 0.00068 0.00015 107 15 C 1S 0.00000 0.00000 -0.00002 0.00000 0.00006 108 2S -0.00013 -0.00002 -0.00117 -0.00026 -0.00206 109 2PX -0.00017 -0.00003 -0.00075 -0.00001 -0.00137 110 2PY -0.00030 -0.00002 -0.00344 -0.00019 -0.00385 111 2PZ -0.00009 0.00000 0.00053 -0.00021 -0.00028 112 3S -0.00190 -0.00035 -0.00201 -0.00099 -0.00603 113 3PX -0.00159 -0.00065 -0.00088 0.00001 -0.00188 114 3PY -0.00096 0.00034 -0.00487 -0.00035 -0.00341 115 3PZ -0.00145 0.00001 0.00070 -0.00071 -0.00189 116 4XX -0.00001 0.00000 0.00004 -0.00002 -0.00022 117 4YY 0.00004 0.00000 0.00027 0.00001 0.00045 118 4ZZ 0.00000 0.00000 -0.00014 0.00002 -0.00007 119 4XY 0.00003 0.00000 0.00004 0.00000 0.00010 120 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 121 4YZ 0.00002 0.00000 0.00003 0.00001 0.00005 122 16 H 1S 0.00000 0.00000 0.00008 0.00000 0.00021 123 2S 0.00033 0.00001 0.00148 0.00001 0.00285 124 17 C 1S 0.00000 0.00000 0.00001 0.00001 0.00001 125 2S -0.00001 0.00000 -0.00026 -0.00031 -0.00028 126 2PX -0.00001 0.00000 -0.00099 -0.00036 0.00003 127 2PY 0.00000 0.00000 -0.00021 -0.00026 0.00002 128 2PZ 0.00000 0.00000 -0.00010 0.00002 0.00010 129 3S -0.00009 -0.00004 -0.00210 -0.00083 -0.00056 130 3PX 0.00001 -0.00008 -0.00370 -0.00052 0.00159 131 3PY 0.00001 -0.00001 -0.00226 -0.00101 -0.00009 132 3PZ 0.00005 0.00020 -0.00057 -0.00002 0.00028 133 4XX 0.00000 0.00000 0.00000 0.00003 -0.00005 134 4YY 0.00000 0.00000 0.00002 -0.00001 0.00003 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 -0.00005 0.00002 0.00001 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 140 2S 0.00000 0.00000 -0.00016 0.00008 0.00005 141 19 O 1S -0.00002 -0.00013 0.00148 0.00012 -0.00014 142 2S 0.00069 0.00254 -0.02196 -0.00284 0.00162 143 2PX 0.00457 0.01084 0.00914 0.00265 0.00102 144 2PY -0.00022 0.00104 0.00251 0.00059 0.00448 145 2PZ 0.00074 -0.00008 -0.00024 0.01121 0.00037 146 3S -0.00222 0.00467 -0.07453 -0.00978 0.00052 147 3PX 0.00661 0.01259 0.01574 0.00085 0.00144 148 3PY -0.00282 0.00213 0.00657 0.00153 0.01040 149 3PZ 0.00104 -0.00447 -0.00268 0.01886 0.00065 150 4XX 0.00082 0.00123 0.00256 -0.00030 0.00039 151 4YY 0.00000 0.00010 0.00061 0.00050 -0.00014 152 4ZZ 0.00016 -0.00008 0.00031 0.00026 0.00017 153 4XY 0.00036 0.00049 0.00028 0.00004 0.00039 154 4XZ 0.00013 0.00006 0.00020 0.00005 0.00002 155 4YZ 0.00012 -0.00001 0.00003 0.00015 0.00007 156 20 C 1S 0.00000 0.00000 0.00005 0.00009 0.00007 157 2S -0.00014 -0.00007 -0.00058 -0.00088 -0.00115 158 2PX -0.00016 -0.00025 -0.00271 -0.00162 -0.00041 159 2PY 0.00001 -0.00016 0.00053 -0.00229 -0.00054 160 2PZ -0.00010 -0.00003 -0.00102 -0.00193 -0.00021 161 3S -0.00130 -0.00085 0.00004 -0.00143 -0.00299 162 3PX -0.00115 -0.00139 -0.00510 -0.00187 -0.00112 163 3PY 0.00000 -0.00117 0.00083 -0.00293 -0.00013 164 3PZ -0.00069 0.00001 -0.00241 -0.00029 -0.00089 165 4XX -0.00001 0.00006 0.00027 0.00013 0.00000 166 4YY 0.00000 -0.00002 -0.00016 -0.00063 0.00006 167 4ZZ -0.00001 0.00001 -0.00002 0.00064 -0.00006 168 4XY 0.00000 0.00001 0.00004 -0.00011 -0.00004 169 4XZ 0.00000 0.00001 -0.00008 0.00005 0.00001 170 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 171 21 H 1S 0.00000 0.00000 0.00012 0.00007 -0.00002 172 2S 0.00002 0.00006 0.00113 0.00002 0.00012 173 22 H 1S 0.00000 0.00000 0.00005 0.00042 -0.00006 174 2S 0.00003 0.00027 -0.00021 0.00302 -0.00016 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 0.00187 -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 41 42 43 44 45 41 3PZ 0.06756 42 4XX 0.00000 0.00327 43 4YY 0.00000 -0.00030 0.00176 44 4ZZ 0.00000 -0.00042 -0.00012 0.00208 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00123 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.04273 -0.00142 -0.00083 0.00568 0.00000 49 2S 0.03890 -0.00399 -0.00127 0.00622 0.00000 50 6 H 1S -0.00057 0.00000 0.00005 -0.00001 0.00004 51 2S -0.00206 -0.00019 0.00073 -0.00023 0.00010 52 7 C 1S 0.00012 0.00000 0.00000 0.00000 0.00000 53 2S -0.00094 0.00000 0.00000 0.00001 0.00000 54 2PX -0.00098 0.00000 0.00000 0.00001 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 -0.00001 0.00000 0.00008 0.00000 57 3S -0.00309 -0.00005 -0.00010 0.00031 0.00000 58 3PX -0.00061 0.00002 -0.00002 0.00001 0.00000 59 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001 60 3PZ -0.00152 -0.00050 -0.00009 0.00099 0.00000 61 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 62 4YY -0.00008 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00021 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00018 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00086 0.00000 0.00000 0.00000 0.00000 68 2S -0.00429 -0.00003 0.00002 0.00005 0.00000 69 9 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 70 2S 0.00116 0.00000 0.00000 -0.00001 0.00000 71 10 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 72 2S -0.00042 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00014 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 75 2PZ -0.00082 0.00000 0.00000 0.00000 0.00000 76 3S -0.00202 0.00001 0.00000 0.00002 0.00000 77 3PX 0.00019 0.00000 0.00000 0.00001 0.00000 78 3PY -0.00013 -0.00002 0.00003 -0.00003 0.00000 79 3PZ -0.00161 0.00004 -0.00004 0.00001 -0.00001 80 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 81 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 82 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 83 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000 87 2S 0.00096 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00004 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00010 0.00003 0.00000 0.00000 0.00000 92 2PX -0.00047 0.00020 -0.00001 -0.00001 0.00000 93 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 94 2PZ -0.00013 0.00000 0.00000 0.00000 0.00000 95 3S -0.00010 -0.00003 -0.00001 0.00007 0.00001 96 3PX -0.00064 0.00052 -0.00010 -0.00005 0.00001 97 3PY -0.00001 0.00002 0.00000 0.00000 -0.00005 98 3PZ 0.00074 0.00004 -0.00001 -0.00001 0.00000 99 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 106 2S -0.00015 -0.00003 0.00000 0.00001 0.00000 107 15 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 108 2S -0.00027 0.00000 0.00000 0.00000 0.00001 109 2PX -0.00017 0.00000 0.00000 0.00000 0.00001 110 2PY -0.00017 0.00000 0.00001 0.00000 0.00002 111 2PZ -0.00022 0.00000 0.00000 0.00000 0.00001 112 3S -0.00071 -0.00003 0.00001 0.00003 0.00005 113 3PX -0.00097 0.00002 -0.00006 0.00005 0.00003 114 3PY 0.00040 0.00003 0.00002 -0.00003 0.00009 115 3PZ -0.00091 0.00002 -0.00003 0.00002 0.00004 116 4XX 0.00005 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00005 0.00000 0.00001 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00002 0.00000 0.00000 0.00000 0.00000 126 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 127 2PY -0.00005 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00019 0.00000 0.00000 0.00000 0.00000 129 3S -0.00019 0.00000 0.00001 0.00001 -0.00001 130 3PX -0.00020 0.00015 -0.00009 0.00000 0.00001 131 3PY -0.00015 0.00001 0.00002 -0.00002 0.00001 132 3PZ 0.00089 0.00001 0.00000 0.00000 0.00001 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00001 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00028 -0.00007 0.00000 0.00001 -0.00003 142 2S -0.00332 0.00199 -0.00008 -0.00018 0.00066 143 2PX 0.00537 0.00055 -0.00043 0.00031 0.00082 144 2PY 0.00039 0.00092 0.00013 0.00001 0.00048 145 2PZ 0.00037 0.00327 -0.00012 0.00003 0.00032 146 3S -0.00793 0.00392 0.00027 -0.00118 0.00095 147 3PX 0.00734 0.00007 -0.00175 0.00165 0.00032 148 3PY 0.00085 0.00157 -0.00035 -0.00003 0.00111 149 3PZ 0.00042 0.00512 -0.00056 -0.00112 0.00016 150 4XX 0.00072 -0.00002 -0.00005 0.00003 0.00003 151 4YY 0.00021 0.00009 -0.00003 0.00000 0.00002 152 4ZZ -0.00031 -0.00010 0.00000 0.00002 0.00000 153 4XY 0.00009 0.00003 0.00001 -0.00001 -0.00002 154 4XZ 0.00023 0.00008 -0.00002 0.00000 0.00003 155 4YZ 0.00001 0.00009 0.00000 0.00000 -0.00002 156 20 C 1S 0.00003 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 -0.00001 0.00001 0.00002 158 2PX -0.00105 0.00004 -0.00002 0.00002 0.00005 159 2PY -0.00062 -0.00002 0.00000 0.00002 0.00001 160 2PZ 0.00004 0.00001 -0.00001 0.00001 0.00003 161 3S -0.00029 -0.00017 -0.00012 0.00020 0.00009 162 3PX -0.00131 -0.00003 -0.00020 0.00035 0.00009 163 3PY -0.00101 -0.00029 0.00002 0.00016 -0.00004 164 3PZ 0.00002 0.00027 -0.00010 -0.00005 0.00006 165 4XX 0.00040 0.00000 0.00000 0.00000 0.00000 166 4YY -0.00018 0.00000 0.00000 0.00000 0.00000 167 4ZZ -0.00004 0.00001 0.00000 0.00000 0.00000 168 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 170 4YZ -0.00001 0.00001 0.00000 0.00000 0.00000 171 21 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000 172 2S 0.00049 -0.00005 0.00000 0.00001 0.00000 173 22 H 1S -0.00012 0.00000 0.00000 0.00000 0.00000 174 2S -0.00082 0.00010 0.00001 -0.00013 -0.00001 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 46 47 48 49 50 46 4XZ 0.00184 47 4YZ 0.00000 0.00109 48 5 H 1S 0.00001 0.00240 0.21989 49 2S 0.00000 0.00049 0.11423 0.15947 50 6 H 1S 0.00000 0.00002 -0.00001 -0.00062 0.21653 51 2S -0.00004 0.00007 -0.00067 -0.00353 0.11510 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 0.00000 0.00000 0.00007 -0.00011 54 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00001 -0.00026 56 2PZ 0.00004 0.00000 0.00000 0.00033 -0.00020 57 3S 0.00002 0.00000 0.00006 0.00114 -0.00327 58 3PX 0.00000 0.00000 -0.00001 -0.00004 -0.00001 59 3PY 0.00000 -0.00001 0.00001 0.00006 -0.00084 60 3PZ 0.00002 0.00000 0.00027 0.00367 -0.00221 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00005 63 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 68 2S -0.00001 0.00000 0.00001 0.00023 -0.00033 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 70 2S 0.00000 0.00000 0.00000 -0.00013 -0.00044 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00002 -0.00001 0.00000 0.00010 0.00008 77 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 78 3PY -0.00001 0.00000 0.00000 -0.00002 0.00025 79 3PZ -0.00002 -0.00003 0.00000 -0.00007 0.00001 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00001 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 -0.00010 -0.00010 92 2PX -0.00001 0.00000 -0.00001 -0.00028 -0.00012 93 2PY 0.00000 0.00000 0.00000 0.00006 -0.00033 94 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 95 3S -0.00002 0.00000 0.00008 0.00164 -0.00408 96 3PX -0.00004 0.00000 -0.00021 0.00119 -0.00160 97 3PY 0.00000 0.00000 0.00000 0.00017 0.00024 98 3PZ 0.00002 0.00000 -0.00029 -0.00029 -0.00046 99 4XX 0.00000 0.00000 0.00000 -0.00005 -0.00001 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00005 101 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00000 102 4XY 0.00000 0.00000 0.00000 -0.00001 0.00004 103 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00001 106 2S 0.00000 0.00000 0.00000 0.00023 -0.00090 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00006 0.00000 109 2PX 0.00000 0.00001 0.00000 0.00009 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00011 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00012 0.00000 112 3S 0.00002 0.00006 0.00006 0.00081 0.00000 113 3PX 0.00000 0.00007 0.00009 0.00074 0.00000 114 3PY 0.00005 0.00005 -0.00001 0.00018 -0.00005 115 3PZ 0.00000 -0.00001 0.00007 0.00083 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 -0.00013 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00009 0.00000 127 2PY 0.00000 0.00000 0.00000 -0.00004 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00007 0.00000 129 3S -0.00001 0.00000 0.00002 0.00010 0.00016 130 3PX -0.00001 0.00000 0.00003 0.00061 0.00001 131 3PY -0.00001 0.00000 -0.00001 -0.00025 0.00033 132 3PZ 0.00002 0.00000 -0.00001 0.00057 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00001 0.00000 141 19 O 1S -0.00005 -0.00001 0.00000 0.00014 0.00000 142 2S 0.00101 0.00016 -0.00008 -0.00212 0.00000 143 2PX 0.00332 0.00033 0.00001 0.00013 0.00000 144 2PY 0.00035 0.00012 0.00000 -0.00001 0.00000 145 2PZ -0.00012 0.00000 -0.00028 -0.00576 0.00000 146 3S 0.00110 0.00027 -0.00301 -0.01144 -0.00001 147 3PX 0.00172 0.00020 0.00089 0.00352 -0.00012 148 3PY 0.00030 0.00026 -0.00001 0.00003 -0.00003 149 3PZ 0.00069 0.00003 -0.00556 -0.02176 0.00000 150 4XX 0.00006 0.00002 0.00002 -0.00003 0.00000 151 4YY 0.00001 0.00001 0.00000 0.00001 0.00000 152 4ZZ 0.00000 0.00000 0.00011 0.00067 0.00000 153 4XY 0.00013 -0.00001 0.00000 0.00001 0.00000 154 4XZ 0.00000 0.00000 0.00009 0.00011 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 157 2S 0.00000 0.00001 0.00000 0.00021 0.00000 158 2PX 0.00002 0.00002 0.00000 0.00022 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00019 0.00000 160 2PZ 0.00001 0.00000 0.00000 0.00029 0.00000 161 3S -0.00007 0.00003 0.00016 0.00152 0.00000 162 3PX 0.00005 0.00004 0.00019 0.00150 0.00000 163 3PY -0.00005 -0.00002 0.00022 0.00139 0.00000 164 3PZ -0.00003 0.00001 -0.00001 -0.00007 0.00000 165 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 167 4ZZ 0.00000 0.00000 0.00000 -0.00005 0.00000 168 4XY 0.00001 0.00000 0.00000 0.00001 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00000 0.00000 0.00019 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 174 2S -0.00007 0.00000 -0.00001 -0.00054 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00004 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00006 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00014 0.00000 179 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 180 3S -0.00001 0.00000 0.00002 0.00053 0.00000 181 3PX 0.00000 0.00004 0.00001 0.00048 0.00000 182 3PY -0.00001 0.00003 0.00003 0.00129 0.00000 183 3PZ 0.00001 -0.00001 0.00000 -0.00006 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 186 4ZZ 0.00000 0.00000 0.00000 -0.00002 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 -0.00001 0.00000 51 52 53 54 55 51 2S 0.16180 52 7 C 1S 0.00011 2.05155 53 2S -0.00184 -0.01179 0.30572 54 2PX -0.00003 0.00000 0.00000 0.40965 55 2PY -0.00412 0.00000 0.00000 0.00000 0.38291 56 2PZ -0.00334 0.00000 0.00000 0.00000 0.00000 57 3S -0.01193 -0.03474 0.23413 0.00000 0.00000 58 3PX -0.00003 0.00000 0.00000 0.10718 0.00000 59 3PY -0.00515 0.00000 0.00000 0.00000 0.09918 60 3PZ -0.00749 0.00000 0.00000 0.00000 0.00000 61 4XX -0.00005 -0.00142 0.00027 0.00000 0.00000 62 4YY 0.00065 -0.00122 -0.00379 0.00000 0.00000 63 4ZZ -0.00038 -0.00127 -0.00277 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00014 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00026 -0.00162 0.02662 0.06787 0.01167 68 2S -0.00059 -0.00046 0.00824 0.04338 0.00708 69 9 H 1S -0.00036 -0.00164 0.02752 0.05827 0.01128 70 2S -0.00162 -0.00073 0.01166 0.03854 0.00702 71 10 C 1S 0.00000 0.00000 -0.00015 0.00000 -0.00114 72 2S 0.00007 -0.00015 0.00390 0.00000 0.02374 73 2PX 0.00000 0.00000 0.00000 0.00006 0.00000 74 2PY 0.00030 -0.00114 0.02374 0.00000 0.07979 75 2PZ 0.00005 0.00000 0.00000 0.00000 0.00000 76 3S 0.00120 0.00019 0.00319 0.00000 0.02899 77 3PX 0.00000 0.00000 0.00000 -0.00062 0.00000 78 3PY 0.00295 -0.00140 0.01955 0.00000 0.03415 79 3PZ 0.00022 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 -0.00027 0.00000 -0.00062 81 4YY 0.00000 -0.00012 0.00264 0.00000 0.00267 82 4ZZ 0.00000 0.00000 -0.00023 0.00000 -0.00070 83 4XY 0.00000 0.00000 0.00000 0.00121 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 -0.00013 -0.00011 -0.00033 87 2S -0.00013 0.00014 -0.00227 -0.00164 -0.00474 88 12 H 1S 0.00000 0.00000 -0.00011 -0.00010 -0.00033 89 2S -0.00014 0.00011 -0.00193 -0.00157 -0.00485 90 13 C 1S 0.00011 0.00000 0.00000 0.00000 0.00000 91 2S -0.00168 0.00000 -0.00005 -0.00008 0.00000 92 2PX -0.00158 0.00000 -0.00005 -0.00005 0.00000 93 2PY -0.00484 0.00000 0.00000 0.00000 0.00000 94 2PZ -0.00046 0.00000 -0.00018 -0.00010 0.00000 95 3S -0.01357 0.00005 -0.00028 -0.00090 -0.00001 96 3PX -0.00382 0.00004 -0.00006 -0.00026 -0.00003 97 3PY -0.00085 0.00000 -0.00006 -0.00008 0.00003 98 3PZ -0.00116 0.00019 -0.00279 -0.00105 0.00002 99 4XX -0.00036 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00065 0.00000 0.00000 0.00000 0.00000 101 4ZZ -0.00006 0.00000 0.00001 0.00002 0.00000 102 4XY 0.00013 0.00000 0.00000 0.00000 0.00000 103 4XZ -0.00005 0.00000 0.00001 0.00000 0.00000 104 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00083 0.00000 0.00000 0.00000 0.00000 106 2S -0.00442 0.00000 0.00008 0.00008 0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00003 0.00000 -0.00003 0.00000 -0.00012 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00007 0.00000 -0.00009 0.00000 -0.00029 111 2PZ 0.00000 0.00000 -0.00005 0.00000 -0.00023 112 3S 0.00017 0.00002 -0.00025 0.00001 -0.00111 113 3PX 0.00000 0.00000 0.00000 -0.00045 -0.00002 114 3PY -0.00025 0.00007 -0.00091 0.00001 -0.00116 115 3PZ 0.00000 0.00004 -0.00072 -0.00002 -0.00264 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00001 0.00000 0.00005 118 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00001 0.00000 0.00006 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00007 0.00000 0.00030 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00012 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00003 0.00000 0.00000 0.00000 -0.00001 127 2PY 0.00042 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00001 0.00000 -0.00003 -0.00002 0.00000 129 3S 0.00202 0.00001 -0.00034 -0.00003 -0.00023 130 3PX 0.00013 -0.00001 0.00016 0.00009 -0.00031 131 3PY 0.00322 0.00001 -0.00029 -0.00024 0.00006 132 3PZ 0.00004 0.00005 -0.00126 -0.00054 0.00012 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00011 0.00000 0.00000 -0.00001 0.00000 141 19 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 142 2S 0.00013 0.00000 0.00000 0.00000 0.00000 143 2PX -0.00016 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00012 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00138 0.00000 -0.00003 -0.00009 0.00000 147 3PX -0.00100 0.00000 -0.00016 -0.00013 -0.00001 148 3PY 0.00069 0.00000 -0.00001 0.00000 -0.00001 149 3PZ 0.00000 0.00000 -0.00008 -0.00020 -0.00001 150 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 152 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00014 0.00000 -0.00002 -0.00015 -0.00001 162 3PX -0.00014 0.00000 0.00003 0.00015 0.00002 163 3PY -0.00004 0.00000 0.00001 0.00003 0.00000 164 3PZ -0.00001 0.00000 -0.00003 -0.00021 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00007 0.00000 0.00001 0.00023 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 0.00000 0.00000 0.00000 0.00000 181 3PX -0.00003 0.00000 0.00001 0.00000 -0.00001 182 3PY -0.00004 0.00000 0.00000 -0.00001 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 56 57 58 59 60 56 2PZ 0.38424 57 3S 0.00000 0.30987 58 3PX 0.00000 0.00000 0.08762 59 3PY 0.00000 0.00000 0.00000 0.08595 60 3PZ 0.10488 0.00000 0.00000 0.00000 0.09998 61 4XX 0.00000 0.00031 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.00300 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.00130 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.01667 0.03376 0.04486 0.00742 0.01207 68 2S 0.01101 0.00498 0.04300 0.00586 0.01041 69 9 H 1S 0.02657 0.03159 0.03748 0.00784 0.01813 70 2S 0.01755 0.00559 0.03851 0.00729 0.01812 71 10 C 1S 0.00000 0.00019 0.00000 -0.00140 0.00000 72 2S 0.00000 0.00319 0.00000 0.01955 0.00000 73 2PX 0.00000 0.00000 -0.00062 0.00000 0.00000 74 2PY 0.00000 0.02898 0.00000 0.03416 0.00000 75 2PZ 0.00096 0.00000 0.00000 0.00000 -0.00070 76 3S 0.00000 -0.00367 0.00000 0.01988 0.00000 77 3PX 0.00000 0.00000 -0.00173 0.00000 0.00000 78 3PY 0.00000 0.01988 0.00000 0.01441 0.00000 79 3PZ -0.00070 0.00000 0.00000 0.00000 -0.00426 80 4XX 0.00000 -0.00119 0.00000 -0.00119 0.00000 81 4YY 0.00000 0.00383 0.00000 0.00192 0.00000 82 4ZZ 0.00000 -0.00107 0.00000 -0.00172 0.00000 83 4XY 0.00000 0.00000 0.00078 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00109 0.00000 0.00000 0.00000 0.00075 86 11 H 1S -0.00001 -0.00225 -0.00082 -0.00266 -0.00026 87 2S -0.00008 -0.00792 -0.00305 -0.00848 -0.00010 88 12 H 1S -0.00005 -0.00158 -0.00070 -0.00246 -0.00059 89 2S -0.00044 -0.00524 -0.00286 -0.00788 -0.00114 90 13 C 1S 0.00000 0.00006 0.00007 0.00000 0.00014 91 2S -0.00016 -0.00087 -0.00080 0.00004 -0.00197 92 2PX -0.00028 -0.00034 -0.00010 0.00001 -0.00267 93 2PY 0.00000 0.00000 -0.00006 -0.00001 0.00002 94 2PZ -0.00014 -0.00348 0.00031 0.00015 -0.00100 95 3S -0.00012 0.00174 -0.00211 0.00013 0.00224 96 3PX -0.00035 0.00156 -0.00006 -0.00004 -0.00035 97 3PY -0.00023 -0.00019 -0.00016 0.00031 -0.00028 98 3PZ -0.00149 -0.01190 0.00003 0.00034 -0.00123 99 4XX 0.00000 -0.00002 -0.00003 0.00000 -0.00007 100 4YY 0.00000 -0.00007 -0.00003 0.00000 -0.00008 101 4ZZ 0.00006 0.00019 0.00014 0.00000 0.00043 102 4XY 0.00000 0.00000 0.00000 -0.00003 -0.00001 103 4XZ 0.00007 0.00006 0.00000 0.00000 0.00021 104 4YZ 0.00000 0.00001 0.00000 0.00002 0.00001 105 14 H 1S 0.00000 0.00006 -0.00006 0.00002 0.00019 106 2S 0.00031 0.00085 -0.00002 0.00018 0.00205 107 15 C 1S 0.00000 -0.00002 0.00000 0.00007 0.00000 108 2S -0.00006 -0.00066 -0.00001 -0.00182 -0.00083 109 2PX 0.00000 -0.00002 -0.00024 0.00000 -0.00001 110 2PY -0.00007 -0.00322 -0.00001 -0.00407 -0.00059 111 2PZ -0.00007 -0.00055 0.00000 -0.00225 -0.00048 112 3S 0.00040 -0.00116 0.00004 -0.00295 0.00122 113 3PX 0.00000 -0.00002 -0.00161 -0.00004 0.00001 114 3PY 0.00225 -0.00680 0.00002 -0.00387 0.00292 115 3PZ -0.00064 -0.00181 -0.00004 -0.00540 -0.00065 116 4XX 0.00000 -0.00007 0.00000 -0.00006 -0.00005 117 4YY 0.00001 0.00026 0.00000 0.00052 0.00001 118 4ZZ 0.00000 -0.00003 0.00000 -0.00031 0.00003 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00001 0.00007 0.00000 0.00018 0.00002 122 16 H 1S 0.00000 0.00008 0.00000 0.00025 0.00001 123 2S 0.00005 0.00120 0.00000 0.00295 0.00022 124 17 C 1S 0.00000 0.00001 0.00000 0.00001 0.00002 125 2S -0.00001 -0.00031 0.00000 -0.00023 -0.00028 126 2PX 0.00002 0.00014 -0.00002 -0.00049 0.00027 127 2PY -0.00001 -0.00015 0.00011 0.00005 -0.00044 128 2PZ -0.00008 -0.00149 -0.00021 0.00037 -0.00113 129 3S -0.00115 -0.00285 -0.00012 -0.00151 -0.00385 130 3PX 0.00004 0.00112 0.00001 -0.00143 0.00013 131 3PY -0.00101 -0.00162 -0.00024 0.00001 -0.00255 132 3PZ -0.00201 -0.00731 -0.00072 0.00154 -0.00406 133 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 134 4YY 0.00000 0.00002 0.00000 0.00003 -0.00001 135 4ZZ 0.00000 0.00002 0.00001 -0.00001 0.00003 136 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 137 4XZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 138 4YZ 0.00000 -0.00003 0.00001 0.00002 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00001 -0.00003 -0.00004 0.00004 -0.00014 141 19 O 1S 0.00000 0.00001 0.00001 0.00000 0.00001 142 2S 0.00000 -0.00016 -0.00014 -0.00001 -0.00009 143 2PX 0.00000 -0.00001 -0.00006 -0.00007 0.00038 144 2PY 0.00000 0.00004 0.00006 -0.00002 -0.00003 145 2PZ 0.00000 0.00000 -0.00023 -0.00009 0.00052 146 3S -0.00013 -0.00149 -0.00094 -0.00002 -0.00126 147 3PX -0.00023 0.00011 -0.00023 -0.00035 0.00212 148 3PY -0.00002 0.00025 0.00023 -0.00017 -0.00024 149 3PZ 0.00004 0.00008 -0.00115 -0.00046 0.00220 150 4XX 0.00000 -0.00001 -0.00001 -0.00001 0.00002 151 4YY 0.00000 0.00002 0.00001 0.00000 -0.00001 152 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00004 153 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 154 4XZ 0.00000 0.00000 0.00002 0.00000 0.00001 155 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00008 0.00001 0.00004 158 2PX 0.00000 0.00004 -0.00007 -0.00001 0.00007 159 2PY 0.00000 0.00003 0.00000 -0.00001 0.00003 160 2PZ 0.00000 -0.00008 -0.00012 0.00002 0.00000 161 3S 0.00003 0.00010 -0.00071 -0.00002 0.00027 162 3PX 0.00003 0.00066 0.00048 0.00007 0.00041 163 3PY 0.00001 0.00016 0.00002 -0.00004 0.00018 164 3PZ 0.00000 -0.00023 -0.00065 0.00011 -0.00009 165 4XX 0.00000 0.00001 0.00002 0.00001 0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00001 -0.00001 0.00000 -0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00003 0.00007 0.00001 0.00003 173 22 H 1S 0.00000 -0.00017 -0.00019 0.00001 0.00000 174 2S 0.00000 -0.00134 0.00055 -0.00011 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00001 0.00001 0.00001 0.00001 177 2PX 0.00000 0.00003 0.00000 -0.00002 0.00001 178 2PY 0.00000 0.00000 -0.00003 -0.00001 0.00003 179 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00002 180 3S 0.00001 0.00018 0.00005 -0.00001 0.00028 181 3PX 0.00002 0.00043 0.00000 -0.00031 0.00013 182 3PY 0.00001 0.00008 -0.00028 -0.00005 0.00033 183 3PZ 0.00000 0.00008 0.00024 -0.00015 -0.00010 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 4XX 0.00113 62 4YY -0.00014 0.00126 63 4ZZ -0.00002 -0.00011 0.00093 64 4XY 0.00000 0.00000 0.00000 0.00090 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00132 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00315 -0.00086 -0.00063 0.00152 0.00210 68 2S 0.00324 -0.00139 -0.00104 0.00035 0.00052 69 9 H 1S 0.00202 -0.00082 -0.00020 0.00126 0.00282 70 2S 0.00215 -0.00137 -0.00004 0.00030 0.00065 71 10 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 72 2S -0.00027 0.00264 -0.00023 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00121 0.00000 74 2PY -0.00062 0.00267 -0.00070 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00119 0.00383 -0.00107 0.00000 0.00000 77 3PX 0.00000 0.00000 0.00000 0.00078 0.00000 78 3PY -0.00119 0.00192 -0.00172 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00001 -0.00001 0.00000 0.00000 0.00000 81 4YY -0.00001 -0.00002 -0.00002 0.00000 0.00000 82 4ZZ 0.00000 -0.00002 0.00001 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 -0.00016 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00002 0.00000 0.00005 0.00000 87 2S 0.00006 -0.00014 0.00015 0.00025 -0.00002 88 12 H 1S 0.00000 0.00002 0.00000 0.00005 0.00000 89 2S 0.00007 -0.00009 0.00013 0.00024 -0.00003 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00002 92 2PX 0.00000 0.00000 0.00002 0.00000 0.00003 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00001 -0.00001 0.00002 0.00000 0.00008 95 3S 0.00007 -0.00007 0.00003 0.00000 0.00013 96 3PX 0.00001 -0.00002 0.00005 0.00000 0.00005 97 3PY 0.00001 0.00000 -0.00001 -0.00001 0.00001 98 3PZ 0.00020 -0.00017 0.00009 0.00000 0.00025 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00001 0.00000 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 112 3S 0.00000 0.00001 0.00001 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY -0.00007 0.00003 0.00011 0.00000 0.00000 115 3PZ 0.00007 -0.00002 -0.00003 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00003 0.00002 -0.00005 0.00000 0.00000 130 3PX 0.00000 0.00001 0.00000 -0.00001 -0.00001 131 3PY 0.00002 0.00003 -0.00007 0.00001 0.00001 132 3PZ 0.00011 -0.00006 -0.00002 0.00001 0.00005 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 0.00000 -0.00001 0.00000 0.00000 147 3PX 0.00002 0.00000 -0.00002 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 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 66 67 68 69 70 66 4YZ 0.00084 67 8 H 1S 0.00042 0.21376 68 2S 0.00008 0.10990 0.15913 69 9 H 1S 0.00064 -0.00048 -0.00731 0.21436 70 2S 0.00013 -0.00727 -0.02042 0.11254 0.15411 71 10 C 1S 0.00000 0.00000 0.00014 0.00000 0.00011 72 2S 0.00000 -0.00013 -0.00227 -0.00011 -0.00193 73 2PX 0.00000 -0.00011 -0.00164 -0.00010 -0.00157 74 2PY 0.00000 -0.00033 -0.00474 -0.00033 -0.00485 75 2PZ 0.00109 -0.00001 -0.00008 -0.00005 -0.00044 76 3S 0.00000 -0.00225 -0.00792 -0.00158 -0.00524 77 3PX 0.00000 -0.00082 -0.00305 -0.00070 -0.00286 78 3PY 0.00000 -0.00267 -0.00848 -0.00246 -0.00789 79 3PZ 0.00075 -0.00026 -0.00010 -0.00058 -0.00114 80 4XX 0.00000 0.00000 0.00006 0.00000 0.00007 81 4YY 0.00000 0.00002 -0.00014 0.00002 -0.00009 82 4ZZ 0.00000 0.00000 0.00015 0.00000 0.00013 83 4XY 0.00000 0.00005 0.00025 0.00005 0.00024 84 4XZ 0.00000 0.00000 -0.00002 0.00000 -0.00003 85 4YZ -0.00011 0.00001 0.00005 0.00002 0.00009 86 11 H 1S 0.00001 -0.00003 -0.00157 0.00000 0.00038 87 2S 0.00005 -0.00157 -0.00772 0.00036 0.00360 88 12 H 1S 0.00002 0.00000 0.00036 -0.00004 -0.00176 89 2S 0.00009 0.00038 0.00360 -0.00176 -0.00777 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 91 2S 0.00000 0.00000 0.00013 0.00000 -0.00028 92 2PX 0.00000 0.00000 0.00018 0.00000 -0.00013 93 2PY 0.00000 0.00000 0.00002 0.00000 0.00001 94 2PZ 0.00000 0.00000 0.00029 -0.00002 -0.00028 95 3S 0.00000 0.00005 0.00101 -0.00029 -0.00193 96 3PX 0.00000 0.00008 0.00090 -0.00007 -0.00056 97 3PY -0.00006 0.00003 0.00036 -0.00003 -0.00004 98 3PZ 0.00000 0.00007 0.00213 -0.00076 -0.00032 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 100 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 101 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 104 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 106 2S 0.00000 0.00000 -0.00020 0.00002 0.00049 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00000 0.00008 0.00000 0.00010 109 2PX 0.00000 0.00000 0.00006 0.00000 0.00001 110 2PY 0.00003 0.00000 0.00012 0.00000 0.00015 111 2PZ 0.00004 0.00000 0.00013 0.00000 0.00016 112 3S 0.00005 0.00000 0.00018 0.00002 0.00041 113 3PX 0.00000 -0.00003 0.00001 -0.00003 -0.00010 114 3PY 0.00004 -0.00008 -0.00017 -0.00007 0.00003 115 3PZ 0.00011 0.00014 0.00108 0.00013 0.00094 116 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 -0.00001 0.00000 -0.00002 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 121 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00000 -0.00013 0.00000 -0.00014 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00001 126 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 128 2PZ 0.00000 0.00000 0.00005 0.00000 0.00015 129 3S 0.00000 0.00001 0.00013 0.00006 0.00062 130 3PX 0.00000 -0.00001 -0.00032 0.00002 0.00005 131 3PY 0.00001 0.00001 0.00028 -0.00001 -0.00011 132 3PZ 0.00003 0.00003 0.00077 0.00001 0.00129 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00002 0.00000 -0.00001 141 19 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 142 2S 0.00000 0.00000 0.00011 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00032 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00097 0.00000 0.00001 146 3S 0.00000 0.00001 0.00157 0.00000 0.00003 147 3PX 0.00000 0.00003 0.00228 0.00000 0.00007 148 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 149 3PZ 0.00000 -0.00020 0.00524 0.00000 0.00007 150 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 151 4YY 0.00000 0.00000 -0.00007 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00011 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00011 0.00000 0.00000 159 2PY 0.00000 0.00000 -0.00008 0.00000 0.00000 160 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 161 3S 0.00000 -0.00015 -0.00086 0.00000 0.00003 162 3PX 0.00000 0.00011 0.00032 0.00000 -0.00002 163 3PY 0.00000 0.00003 0.00043 0.00000 -0.00001 164 3PZ 0.00000 -0.00029 -0.00020 0.00000 0.00002 165 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 167 4ZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00014 0.00000 0.00000 173 22 H 1S 0.00000 -0.00001 -0.00019 0.00000 0.00000 174 2S 0.00000 0.00048 -0.00016 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 -0.00001 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 180 3S 0.00000 0.00000 -0.00005 0.00000 0.00000 181 3PX 0.00000 0.00000 -0.00024 0.00000 -0.00001 182 3PY 0.00000 0.00000 0.00013 0.00000 0.00000 183 3PZ 0.00000 0.00000 -0.00022 0.00000 -0.00001 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 10 C 1S 2.05155 72 2S -0.01179 0.30572 73 2PX 0.00000 0.00000 0.40964 74 2PY 0.00000 0.00000 0.00000 0.38290 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.38425 76 3S -0.03474 0.23413 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.10718 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.09917 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.10489 80 4XX -0.00142 0.00027 0.00000 0.00000 0.00000 81 4YY -0.00122 -0.00379 0.00000 0.00000 0.00000 82 4ZZ -0.00127 -0.00277 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S -0.00162 0.02662 0.06787 0.01165 0.01669 87 2S -0.00046 0.00824 0.04339 0.00707 0.01103 88 12 H 1S -0.00164 0.02752 0.05826 0.01126 0.02659 89 2S -0.00073 0.01166 0.03854 0.00702 0.01757 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 92 2PX 0.00000 0.00000 0.00000 -0.00001 0.00002 93 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 94 2PZ 0.00000 -0.00003 -0.00002 0.00000 -0.00008 95 3S 0.00001 -0.00034 -0.00003 -0.00023 -0.00115 96 3PX -0.00001 0.00016 0.00009 -0.00031 0.00004 97 3PY 0.00001 -0.00029 -0.00024 0.00006 -0.00101 98 3PZ 0.00005 -0.00126 -0.00054 0.00012 -0.00202 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 107 15 C 1S 0.00000 -0.00014 0.00000 -0.00011 -0.00095 108 2S -0.00012 0.00345 0.00008 0.00257 0.02121 109 2PX -0.00001 0.00014 0.00058 0.00007 0.00046 110 2PY -0.00014 0.00273 0.00004 -0.00071 0.01035 111 2PZ -0.00093 0.01958 0.00038 0.01051 0.05895 112 3S -0.00008 0.00244 -0.00011 0.00204 0.02074 113 3PX -0.00001 0.00008 0.00270 0.00005 0.00019 114 3PY -0.00037 0.00298 -0.00003 -0.00180 0.00318 115 3PZ -0.00111 0.01483 0.00037 0.00753 0.02188 116 4XX 0.00000 -0.00025 0.00000 -0.00003 -0.00063 117 4YY 0.00000 -0.00022 0.00000 -0.00001 -0.00028 118 4ZZ -0.00008 0.00200 0.00004 0.00106 0.00086 119 4XY 0.00000 0.00000 0.00004 0.00000 0.00001 120 4XZ 0.00000 0.00002 0.00103 0.00001 0.00004 121 4YZ -0.00003 0.00061 0.00001 0.00015 0.00139 122 16 H 1S 0.00000 -0.00011 0.00000 -0.00026 -0.00020 123 2S 0.00011 -0.00184 -0.00003 -0.00413 -0.00334 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00005 -0.00008 0.00000 -0.00016 126 2PX 0.00000 -0.00005 -0.00005 0.00000 -0.00028 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 -0.00018 -0.00010 0.00000 -0.00014 129 3S 0.00005 -0.00028 -0.00090 -0.00001 -0.00012 130 3PX 0.00004 -0.00006 -0.00026 -0.00003 -0.00035 131 3PY 0.00000 -0.00006 -0.00008 0.00003 -0.00023 132 3PZ 0.00019 -0.00279 -0.00105 0.00002 -0.00149 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00006 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00001 0.00000 0.00000 0.00007 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00008 0.00008 0.00002 0.00031 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00001 147 3PX 0.00000 0.00001 0.00000 -0.00001 0.00002 148 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 149 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00002 -0.00015 -0.00001 0.00003 162 3PX 0.00000 0.00003 0.00015 0.00002 0.00003 163 3PY 0.00000 0.00001 0.00003 0.00000 0.00001 164 3PZ 0.00000 -0.00003 -0.00021 0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00001 0.00023 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 76 77 78 79 80 76 3S 0.30988 77 3PX 0.00000 0.08762 78 3PY 0.00000 0.00000 0.08594 79 3PZ 0.00000 0.00000 0.00000 0.09997 80 4XX 0.00031 0.00000 0.00000 0.00000 0.00113 81 4YY -0.00300 0.00000 0.00000 0.00000 -0.00014 82 4ZZ -0.00130 0.00000 0.00000 0.00000 -0.00002 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.03375 0.04486 0.00740 0.01209 0.00315 87 2S 0.00498 0.04301 0.00585 0.01043 0.00324 88 12 H 1S 0.03159 0.03748 0.00783 0.01814 0.00202 89 2S 0.00559 0.03851 0.00728 0.01814 0.00215 90 13 C 1S 0.00001 0.00000 0.00001 0.00002 0.00000 91 2S -0.00031 0.00000 -0.00023 -0.00028 0.00000 92 2PX 0.00014 -0.00002 -0.00049 0.00027 0.00000 93 2PY -0.00015 0.00011 0.00005 -0.00043 0.00000 94 2PZ -0.00149 -0.00021 0.00037 -0.00113 0.00000 95 3S -0.00285 -0.00012 -0.00151 -0.00385 0.00003 96 3PX 0.00112 0.00001 -0.00143 0.00013 0.00000 97 3PY -0.00162 -0.00024 0.00001 -0.00255 0.00002 98 3PZ -0.00731 -0.00072 0.00154 -0.00407 0.00011 99 4XX -0.00001 0.00000 -0.00003 0.00000 0.00000 100 4YY 0.00002 0.00000 0.00003 -0.00001 0.00000 101 4ZZ 0.00002 0.00001 -0.00001 0.00003 0.00000 102 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000 103 4XZ -0.00001 0.00000 -0.00002 0.00000 0.00000 104 4YZ -0.00003 0.00001 0.00002 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00003 -0.00004 0.00004 -0.00014 0.00000 107 15 C 1S 0.00065 0.00000 -0.00023 -0.00061 0.00000 108 2S 0.00249 0.00004 0.00214 0.01592 -0.00023 109 2PX 0.00028 0.00134 0.00011 0.00006 0.00000 110 2PY 0.00582 0.00002 -0.00008 0.00581 -0.00004 111 2PZ 0.02752 0.00028 0.00663 0.02677 -0.00057 112 3S -0.01148 -0.00023 0.00297 -0.00106 -0.00091 113 3PX 0.00017 0.00361 0.00008 0.00000 -0.00001 114 3PY 0.00372 -0.00002 -0.00284 -0.00070 0.00000 115 3PZ 0.02138 0.00034 0.00548 0.00908 -0.00104 116 4XX -0.00093 -0.00001 -0.00020 -0.00109 0.00001 117 4YY -0.00123 0.00000 -0.00025 -0.00068 -0.00001 118 4ZZ 0.00357 0.00003 0.00079 0.00095 0.00001 119 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 120 4XZ 0.00002 0.00069 0.00000 0.00001 0.00000 121 4YZ 0.00039 0.00000 0.00020 0.00028 -0.00002 122 16 H 1S -0.00327 -0.00001 -0.00085 -0.00221 0.00000 123 2S -0.01193 -0.00003 -0.00516 -0.00748 -0.00005 124 17 C 1S 0.00006 0.00007 0.00000 0.00014 0.00000 125 2S -0.00087 -0.00080 0.00004 -0.00197 0.00000 126 2PX -0.00034 -0.00010 0.00001 -0.00267 0.00000 127 2PY 0.00000 -0.00005 -0.00001 0.00002 0.00000 128 2PZ -0.00349 0.00031 0.00015 -0.00100 0.00001 129 3S 0.00175 -0.00211 0.00013 0.00224 0.00007 130 3PX 0.00157 -0.00006 -0.00004 -0.00035 0.00001 131 3PY -0.00019 -0.00016 0.00031 -0.00028 0.00001 132 3PZ -0.01190 0.00003 0.00033 -0.00123 0.00020 133 4XX -0.00002 -0.00003 0.00000 -0.00007 0.00000 134 4YY -0.00007 -0.00003 0.00000 -0.00008 0.00000 135 4ZZ 0.00019 0.00014 0.00000 0.00043 0.00000 136 4XY 0.00000 0.00000 -0.00003 -0.00001 0.00000 137 4XZ 0.00006 0.00000 0.00000 0.00021 0.00000 138 4YZ 0.00001 0.00000 0.00002 0.00001 0.00000 139 18 H 1S 0.00006 -0.00006 0.00002 0.00019 0.00000 140 2S 0.00085 -0.00002 0.00018 0.00205 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00001 0.00001 0.00001 0.00000 143 2PX 0.00003 0.00000 -0.00002 0.00001 0.00000 144 2PY 0.00000 -0.00003 -0.00001 0.00003 0.00000 145 2PZ 0.00000 0.00003 -0.00002 -0.00002 0.00000 146 3S 0.00018 0.00005 -0.00001 0.00028 0.00000 147 3PX 0.00043 0.00000 -0.00031 0.00013 0.00000 148 3PY 0.00008 -0.00028 -0.00005 0.00033 0.00000 149 3PZ 0.00008 0.00024 -0.00015 -0.00010 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00008 0.00001 0.00004 0.00000 158 2PX 0.00004 -0.00007 -0.00001 0.00007 0.00000 159 2PY 0.00003 0.00000 -0.00001 0.00003 0.00000 160 2PZ -0.00008 -0.00012 0.00002 0.00000 0.00000 161 3S 0.00010 -0.00071 -0.00002 0.00027 0.00000 162 3PX 0.00066 0.00048 0.00007 0.00041 0.00000 163 3PY 0.00016 0.00002 -0.00003 0.00018 0.00000 164 3PZ -0.00023 -0.00065 0.00011 -0.00009 0.00000 165 4XX 0.00001 0.00002 0.00001 0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00003 0.00007 0.00001 0.00003 0.00000 173 22 H 1S -0.00017 -0.00019 0.00001 0.00000 0.00000 174 2S -0.00134 0.00055 -0.00011 0.00000 0.00001 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 81 82 83 84 85 81 4YY 0.00126 82 4ZZ -0.00011 0.00093 83 4XY 0.00000 0.00000 0.00089 84 4XZ 0.00000 0.00000 0.00000 0.00132 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00084 86 11 H 1S -0.00086 -0.00063 0.00151 0.00210 0.00042 87 2S -0.00139 -0.00104 0.00035 0.00052 0.00008 88 12 H 1S -0.00082 -0.00020 0.00126 0.00282 0.00064 89 2S -0.00137 -0.00004 0.00030 0.00065 0.00013 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00002 -0.00005 0.00000 0.00000 0.00000 96 3PX 0.00001 0.00000 -0.00001 -0.00001 0.00000 97 3PY 0.00003 -0.00007 0.00001 0.00001 0.00001 98 3PZ -0.00006 -0.00002 0.00001 0.00005 0.00003 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 -0.00007 0.00000 0.00000 -0.00003 108 2S -0.00017 0.00193 0.00000 0.00002 0.00063 109 2PX 0.00000 0.00005 0.00005 0.00101 0.00001 110 2PY -0.00001 0.00097 0.00000 0.00001 0.00014 111 2PZ -0.00043 0.00131 0.00001 0.00003 0.00124 112 3S -0.00033 0.00261 0.00000 0.00001 0.00027 113 3PX 0.00000 0.00002 0.00007 0.00049 0.00000 114 3PY -0.00031 0.00051 0.00000 0.00000 0.00032 115 3PZ -0.00064 0.00091 0.00000 0.00001 0.00022 116 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00001 117 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 118 4ZZ -0.00007 0.00002 0.00000 -0.00001 -0.00004 119 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 120 4XZ 0.00000 0.00000 0.00003 -0.00013 0.00000 121 4YZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 122 16 H 1S 0.00005 -0.00001 0.00000 0.00000 0.00005 123 2S 0.00065 -0.00038 0.00000 0.00000 0.00014 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00002 0.00000 126 2PX 0.00000 0.00002 0.00000 0.00003 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ -0.00001 0.00002 0.00000 0.00008 0.00000 129 3S -0.00007 0.00003 0.00000 0.00013 0.00000 130 3PX -0.00002 0.00005 0.00000 0.00005 0.00000 131 3PY 0.00000 -0.00001 -0.00001 0.00001 -0.00006 132 3PZ -0.00017 0.00008 0.00000 0.00025 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 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 86 87 88 89 90 86 11 H 1S 0.21376 87 2S 0.10991 0.15915 88 12 H 1S -0.00048 -0.00731 0.21436 89 2S -0.00727 -0.02043 0.11254 0.15412 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 2.05400 91 2S 0.00000 0.00000 0.00000 0.00001 -0.01373 92 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 -0.00004 0.00000 94 2PZ 0.00000 0.00005 0.00000 0.00015 0.00000 95 3S 0.00001 0.00013 0.00006 0.00062 -0.03180 96 3PX -0.00001 -0.00032 0.00002 0.00005 0.00000 97 3PY 0.00001 0.00028 -0.00001 -0.00011 0.00000 98 3PZ 0.00003 0.00077 0.00001 0.00130 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 -0.00136 100 4YY 0.00000 0.00000 0.00000 0.00000 -0.00142 101 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00098 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00216 106 2S 0.00000 0.00002 0.00000 -0.00001 -0.00151 107 15 C 1S 0.00000 0.00016 0.00000 0.00014 0.00000 108 2S -0.00012 -0.00276 -0.00013 -0.00249 0.00000 109 2PX -0.00011 -0.00283 -0.00006 -0.00111 0.00000 110 2PY 0.00000 -0.00004 0.00000 -0.00003 0.00000 111 2PZ -0.00036 -0.00477 -0.00039 -0.00574 0.00000 112 3S -0.00108 -0.00895 -0.00189 -0.00704 0.00002 113 3PX -0.00002 -0.00277 0.00005 -0.00095 0.00009 114 3PY 0.00009 -0.00002 0.00006 0.00008 0.00004 115 3PZ -0.00310 -0.00698 -0.00245 -0.00871 0.00003 116 4XX 0.00001 0.00029 0.00000 0.00015 0.00000 117 4YY 0.00000 -0.00012 0.00000 -0.00015 0.00000 118 4ZZ 0.00003 -0.00002 0.00006 0.00023 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00006 0.00027 0.00004 0.00022 0.00000 121 4YZ 0.00000 -0.00002 0.00000 -0.00002 0.00000 122 16 H 1S -0.00001 -0.00033 -0.00001 -0.00044 0.00000 123 2S -0.00026 -0.00060 -0.00036 -0.00162 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 125 2S 0.00000 0.00013 0.00000 -0.00028 -0.00079 126 2PX 0.00000 0.00018 0.00000 -0.00013 0.00000 127 2PY 0.00000 0.00002 0.00000 0.00001 -0.00369 128 2PZ 0.00000 0.00029 -0.00002 -0.00028 0.00000 129 3S 0.00005 0.00101 -0.00029 -0.00193 0.00000 130 3PX 0.00008 0.00090 -0.00007 -0.00056 0.00000 131 3PY 0.00003 0.00036 -0.00003 -0.00004 -0.00144 132 3PZ 0.00007 0.00213 -0.00076 -0.00032 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00002 0.00000 134 4YY 0.00000 0.00000 0.00000 -0.00001 -0.00031 135 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 138 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 140 2S 0.00000 -0.00020 0.00002 0.00049 0.00021 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00005 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00024 0.00000 -0.00001 0.00000 148 3PY 0.00000 0.00013 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00022 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 158 2PX 0.00000 -0.00011 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00008 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 161 3S -0.00015 -0.00086 0.00000 0.00003 0.00000 162 3PX 0.00011 0.00032 0.00000 -0.00002 0.00000 163 3PY 0.00003 0.00043 0.00000 -0.00001 0.00000 164 3PZ -0.00029 -0.00021 0.00000 0.00002 0.00000 165 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00014 0.00000 0.00000 0.00000 173 22 H 1S -0.00001 -0.00019 0.00000 0.00000 0.00000 174 2S 0.00048 -0.00016 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 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00096 0.00000 0.00001 0.00000 180 3S 0.00001 0.00157 0.00000 0.00003 0.00000 181 3PX 0.00003 0.00228 0.00000 0.00007 0.00000 182 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 183 3PZ -0.00019 0.00524 0.00000 0.00007 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 91 92 93 94 95 91 2S 0.32459 92 2PX 0.00000 0.39152 93 2PY 0.00000 0.00000 0.42446 94 2PZ 0.00000 0.00000 0.00000 0.35113 95 3S 0.21689 0.00000 0.00000 0.00000 0.27813 96 3PX 0.00000 0.08949 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.07598 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.12333 0.00000 99 4XX -0.00223 0.00000 0.00000 0.00000 -0.00060 100 4YY -0.00052 0.00000 0.00000 0.00000 -0.00103 101 4ZZ -0.00920 0.00000 0.00000 0.00000 -0.00562 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.03304 0.05255 0.03433 0.01273 0.04422 106 2S 0.01461 0.03387 0.02043 0.00809 0.03141 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 108 2S -0.00008 -0.00006 -0.00025 -0.00002 -0.00155 109 2PX -0.00015 -0.00002 -0.00033 -0.00007 0.00034 110 2PY -0.00022 -0.00007 -0.00046 -0.00001 -0.00546 111 2PZ -0.00004 -0.00008 -0.00008 -0.00001 0.00025 112 3S -0.00074 -0.00156 -0.00126 -0.00005 -0.00352 113 3PX -0.00146 -0.00024 -0.00302 -0.00042 0.00057 114 3PY -0.00113 -0.00063 0.00019 0.00031 -0.00962 115 3PZ -0.00043 -0.00070 -0.00069 -0.00045 0.00007 116 4XX 0.00000 -0.00001 -0.00001 0.00002 -0.00008 117 4YY 0.00002 0.00001 0.00008 0.00000 0.00041 118 4ZZ 0.00000 0.00001 -0.00001 0.00000 -0.00008 119 4XY 0.00001 0.00000 0.00007 0.00001 0.00007 120 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00002 0.00000 0.00003 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00016 123 2S 0.00012 0.00003 0.00042 0.00001 0.00202 124 17 C 1S -0.00079 0.00000 -0.00369 0.00000 0.00000 125 2S 0.01402 0.00000 0.04859 0.00000 0.01058 126 2PX 0.00000 0.01008 0.00000 0.00000 0.00000 127 2PY 0.04859 0.00000 0.10394 0.00000 0.03338 128 2PZ 0.00000 0.00000 0.00000 0.03053 0.00000 129 3S 0.01058 0.00000 0.03338 0.00000 -0.01069 130 3PX 0.00000 0.01624 0.00000 0.00000 0.00000 131 3PY 0.02313 0.00000 0.01461 0.00000 0.00926 132 3PZ 0.00000 0.00000 0.00000 0.04466 0.00000 133 4XX -0.00070 0.00000 -0.00158 0.00000 -0.00186 134 4YY 0.00347 0.00000 0.00197 0.00000 0.00358 135 4ZZ -0.00052 0.00000 -0.00115 0.00000 -0.00101 136 4XY 0.00000 0.00267 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00266 0.00000 139 18 H 1S -0.00018 -0.00009 -0.00059 -0.00002 -0.00319 140 2S -0.00275 -0.00185 -0.00774 -0.00043 -0.01115 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00002 0.00000 0.00000 0.00009 147 3PX 0.00001 0.00006 0.00000 0.00000 0.00054 148 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 162 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.00003 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00012 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00007 183 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 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 3PX 0.07854 97 3PY 0.00000 0.05707 98 3PZ 0.00000 0.00000 0.14471 99 4XX 0.00000 0.00000 0.00000 0.00096 100 4YY 0.00000 0.00000 0.00000 -0.00012 0.00082 101 4ZZ 0.00000 0.00000 0.00000 0.00009 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.02287 0.01326 0.00550 0.00122 -0.00035 106 2S 0.02273 0.00880 0.00524 0.00167 -0.00050 107 15 C 1S -0.00005 0.00002 -0.00002 0.00000 0.00000 108 2S -0.00045 -0.00214 -0.00014 0.00000 0.00001 109 2PX 0.00030 0.00031 -0.00023 0.00000 0.00003 110 2PY -0.00072 -0.00451 -0.00016 0.00000 0.00003 111 2PZ -0.00012 0.00063 -0.00095 0.00000 0.00001 112 3S -0.00299 -0.00093 0.00056 0.00000 0.00006 113 3PX -0.00009 -0.00099 -0.00037 0.00006 0.00006 114 3PY -0.00186 -0.00151 0.00062 0.00003 0.00008 115 3PZ -0.00078 0.00077 -0.00309 0.00001 0.00002 116 4XX -0.00013 -0.00009 0.00023 0.00000 0.00000 117 4YY 0.00005 0.00050 0.00001 0.00000 0.00000 118 4ZZ 0.00015 -0.00018 -0.00011 0.00000 0.00000 119 4XY 0.00001 0.00011 0.00002 0.00000 0.00000 120 4XZ 0.00001 0.00001 0.00006 0.00000 0.00000 121 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 122 16 H 1S 0.00001 0.00033 0.00000 0.00000 0.00000 123 2S 0.00013 0.00322 0.00004 0.00000 -0.00001 124 17 C 1S 0.00000 -0.00144 0.00000 0.00000 -0.00031 125 2S 0.00000 0.02313 0.00000 -0.00070 0.00347 126 2PX 0.01624 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00000 0.01461 0.00000 -0.00158 0.00197 128 2PZ 0.00000 0.00000 0.04467 0.00000 0.00000 129 3S 0.00000 0.00926 0.00000 -0.00186 0.00358 130 3PX 0.02571 0.00000 0.00000 0.00000 0.00000 131 3PY 0.00000 0.00072 0.00000 -0.00156 0.00066 132 3PZ 0.00000 0.00000 0.07427 0.00000 0.00000 133 4XX 0.00000 -0.00156 0.00000 0.00003 -0.00002 134 4YY 0.00000 0.00066 0.00000 -0.00002 -0.00002 135 4ZZ 0.00000 -0.00096 0.00000 0.00001 -0.00006 136 4XY 0.00087 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00146 0.00000 0.00000 139 18 H 1S -0.00020 -0.00384 -0.00005 0.00000 0.00002 140 2S -0.00174 -0.01374 -0.00034 0.00022 -0.00019 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00009 0.00002 0.00000 0.00000 0.00000 144 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ -0.00001 0.00000 0.00001 0.00000 0.00000 146 3S 0.00056 0.00006 -0.00004 0.00000 0.00000 147 3PX 0.00138 0.00019 0.00000 0.00000 0.00000 148 3PY -0.00012 -0.00001 -0.00001 0.00000 0.00000 149 3PZ -0.00012 -0.00001 0.00011 0.00000 0.00000 150 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00003 0.00001 0.00000 0.00000 0.00000 162 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 163 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 164 3PZ -0.00005 0.00000 -0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00007 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00009 0.00002 -0.00002 0.00000 0.00000 181 3PX 0.00029 0.00008 -0.00004 0.00000 0.00000 182 3PY 0.00016 0.00002 0.00001 0.00000 0.00000 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 101 102 103 104 105 101 4ZZ 0.00083 102 4XY 0.00000 0.00151 103 4XZ 0.00000 0.00000 0.00051 104 4YZ 0.00000 0.00000 0.00000 0.00086 105 14 H 1S -0.00060 0.00337 0.00089 0.00083 0.21642 106 2S -0.00021 0.00073 0.00013 0.00018 0.11150 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00002 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00005 0.00000 0.00002 0.00000 110 2PY 0.00000 0.00006 0.00000 0.00002 0.00000 111 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 112 3S 0.00000 0.00017 0.00000 0.00004 0.00007 113 3PX 0.00000 0.00007 0.00000 0.00007 0.00014 114 3PY 0.00000 0.00016 0.00001 0.00004 0.00004 115 3PZ 0.00001 0.00006 -0.00001 -0.00001 0.00004 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00052 0.00000 0.00000 0.00000 -0.00018 126 2PX 0.00000 0.00267 0.00000 0.00000 -0.00009 127 2PY -0.00115 0.00000 0.00000 0.00000 -0.00059 128 2PZ 0.00000 0.00000 0.00000 0.00266 -0.00002 129 3S -0.00101 0.00000 0.00000 0.00000 -0.00319 130 3PX 0.00000 0.00087 0.00000 0.00000 -0.00020 131 3PY -0.00096 0.00000 0.00000 0.00000 -0.00383 132 3PZ 0.00000 0.00000 0.00000 0.00146 -0.00005 133 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 134 4YY -0.00006 0.00000 0.00000 0.00000 0.00001 135 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 -0.00030 0.00000 0.00000 0.00006 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00005 0.00001 139 18 H 1S 0.00000 0.00006 0.00000 0.00001 -0.00001 140 2S 0.00013 0.00030 0.00000 0.00007 -0.00068 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 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 106 107 108 109 110 106 2S 0.15345 107 15 C 1S 0.00000 2.05294 108 2S 0.00009 -0.01119 0.30957 109 2PX 0.00025 0.00000 0.00000 0.39097 110 2PY 0.00016 0.00000 0.00000 0.00000 0.40663 111 2PZ 0.00008 0.00000 0.00000 0.00000 0.00000 112 3S 0.00121 -0.04062 0.24263 0.00000 0.00000 113 3PX 0.00178 0.00000 0.00000 0.09044 0.00000 114 3PY 0.00092 0.00000 0.00000 0.00000 0.09118 115 3PZ 0.00055 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00001 -0.00108 -0.00512 0.00000 0.00000 117 4YY -0.00001 -0.00138 0.00068 0.00000 0.00000 118 4ZZ 0.00000 -0.00109 -0.00478 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00169 0.02751 0.00005 0.09603 123 2S -0.00011 -0.00130 0.01196 0.00006 0.06345 124 17 C 1S 0.00021 0.00000 -0.00016 -0.00094 -0.00023 125 2S -0.00275 -0.00019 0.00457 0.01886 0.00427 126 2PX -0.00186 -0.00083 0.01583 0.03013 0.01087 127 2PY -0.00774 -0.00022 0.00463 0.01387 -0.00058 128 2PZ -0.00043 -0.00022 0.00425 0.01409 0.00292 129 3S -0.01115 0.00111 -0.00037 0.02067 0.00889 130 3PX -0.00174 0.00022 0.00780 0.00655 0.00540 131 3PY -0.01373 -0.00023 0.00071 0.01108 0.00096 132 3PZ -0.00035 0.00004 0.00219 0.00637 0.00149 133 4XX 0.00022 -0.00004 0.00107 -0.00043 0.00093 134 4YY -0.00019 0.00000 -0.00025 -0.00042 -0.00011 135 4ZZ 0.00013 0.00000 -0.00002 -0.00005 0.00000 136 4XY 0.00030 -0.00005 0.00074 0.00096 0.00001 137 4XZ 0.00000 -0.00003 0.00056 0.00071 0.00046 138 4YZ 0.00007 -0.00001 0.00020 0.00056 0.00000 139 18 H 1S -0.00068 0.00000 -0.00011 -0.00044 0.00000 140 2S -0.00471 0.00016 -0.00202 -0.00743 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 0.00000 0.00000 0.00000 0.00000 147 3PX -0.00005 0.00000 0.00001 0.00002 0.00002 148 3PY 0.00000 0.00000 0.00001 0.00000 0.00002 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00003 0.00014 0.00002 162 3PX 0.00000 0.00000 0.00002 0.00006 0.00001 163 3PY 0.00000 0.00000 0.00001 0.00009 0.00000 164 3PZ 0.00000 0.00000 0.00002 0.00006 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00003 0.00009 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 -0.00001 -0.00004 0.00000 177 2PX 0.00000 0.00000 -0.00004 -0.00022 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 180 3S 0.00000 0.00001 -0.00053 -0.00214 0.00000 181 3PX 0.00000 0.00006 -0.00175 -0.00591 -0.00006 182 3PY 0.00000 0.00000 -0.00002 -0.00004 -0.00007 183 3PZ 0.00000 0.00001 -0.00012 -0.00041 -0.00001 184 4XX 0.00000 0.00000 0.00001 0.00010 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 0.00001 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 111 112 113 114 115 111 2PZ 0.38429 112 3S 0.00000 0.38040 113 3PX 0.00000 0.00000 0.07246 114 3PY 0.00000 0.00000 0.00000 0.08355 115 3PZ 0.09607 0.00000 0.00000 0.00000 0.08284 116 4XX 0.00000 -0.00436 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00242 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00464 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00001 0.04029 0.00007 0.05174 0.00002 123 2S 0.00003 0.02456 0.00006 0.04959 0.00002 124 17 C 1S -0.00024 -0.00026 -0.00110 -0.00050 -0.00026 125 2S 0.00495 0.00515 0.01278 0.00488 0.00330 126 2PX 0.01387 0.02128 0.00644 0.00630 0.00628 127 2PY 0.00352 0.00287 0.00896 -0.00083 0.00220 128 2PZ -0.00016 0.00549 0.00764 0.00164 -0.00114 129 3S 0.00205 -0.02702 0.01198 0.00412 -0.00210 130 3PX 0.00431 0.00419 -0.00129 0.00217 0.00124 131 3PY 0.00315 -0.00131 0.00803 0.00159 0.00211 132 3PZ -0.00036 0.00146 0.00464 0.00069 -0.00109 133 4XX 0.00086 0.00170 -0.00016 0.00059 0.00067 134 4YY -0.00012 -0.00059 -0.00055 -0.00044 -0.00017 135 4ZZ -0.00008 -0.00022 0.00026 -0.00015 -0.00033 136 4XY 0.00057 0.00054 0.00011 0.00004 0.00015 137 4XZ 0.00001 0.00020 0.00006 0.00007 0.00014 138 4YZ 0.00000 0.00010 0.00013 0.00003 0.00005 139 18 H 1S -0.00011 -0.00290 -0.00318 0.00000 -0.00071 140 2S -0.00202 -0.01012 -0.01228 0.00001 -0.00315 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00002 0.00000 -0.00002 0.00000 143 2PX 0.00000 -0.00002 0.00002 -0.00007 0.00000 144 2PY 0.00000 -0.00001 0.00007 -0.00001 0.00000 145 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 146 3S 0.00000 -0.00043 -0.00009 -0.00030 -0.00006 147 3PX 0.00000 -0.00017 0.00021 -0.00054 0.00001 148 3PY 0.00000 -0.00025 0.00058 -0.00009 0.00003 149 3PZ 0.00000 -0.00002 0.00000 -0.00006 0.00008 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 153 4XY 0.00000 -0.00001 0.00000 -0.00001 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00003 0.00002 -0.00002 -0.00001 158 2PX 0.00000 0.00013 -0.00002 0.00000 -0.00005 159 2PY 0.00000 0.00000 -0.00004 -0.00002 0.00000 160 2PZ 0.00000 -0.00001 0.00002 -0.00001 0.00002 161 3S 0.00000 0.00016 0.00044 -0.00009 -0.00005 162 3PX -0.00001 -0.00022 -0.00009 -0.00039 -0.00012 163 3PY 0.00000 -0.00044 0.00025 0.00000 0.00002 164 3PZ 0.00003 0.00023 0.00018 0.00008 0.00038 165 4XX 0.00000 -0.00005 -0.00003 -0.00004 0.00001 166 4YY 0.00000 -0.00001 0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00002 0.00000 0.00002 0.00000 168 4XY 0.00000 -0.00001 -0.00002 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00020 -0.00010 -0.00008 0.00000 173 22 H 1S 0.00000 0.00006 -0.00001 0.00005 -0.00002 174 2S -0.00003 0.00186 0.00021 0.00091 -0.00054 175 23 O 1S 0.00000 -0.00001 -0.00004 -0.00001 0.00000 176 2S 0.00000 0.00038 0.00046 0.00010 -0.00005 177 2PX 0.00000 -0.00336 -0.00313 -0.00024 -0.00022 178 2PY 0.00000 -0.00008 0.00016 -0.00010 -0.00001 179 2PZ 0.00000 -0.00049 -0.00009 -0.00004 0.00069 180 3S 0.00006 0.00014 0.00011 0.00034 -0.00020 181 3PX -0.00005 -0.01850 -0.01124 -0.00092 -0.00074 182 3PY -0.00001 -0.00037 0.00053 -0.00039 -0.00005 183 3PZ 0.00031 -0.00260 -0.00056 -0.00016 0.00402 184 4XX 0.00000 -0.00007 0.00040 0.00000 0.00001 185 4YY 0.00000 0.00013 -0.00017 0.00000 0.00002 186 4ZZ 0.00000 -0.00002 -0.00006 0.00000 -0.00001 187 4XY 0.00000 0.00002 0.00003 -0.00006 0.00000 188 4XZ 0.00000 -0.00001 0.00001 0.00000 0.00001 189 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 116 117 118 119 120 116 4XX 0.00138 117 4YY -0.00021 0.00181 118 4ZZ -0.00001 -0.00024 0.00141 119 4XY 0.00000 0.00000 0.00000 0.00070 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00115 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S -0.00098 0.00743 -0.00103 0.00001 0.00000 123 2S -0.00243 0.00679 -0.00272 0.00000 0.00000 124 17 C 1S -0.00005 0.00000 0.00000 -0.00004 -0.00005 125 2S 0.00117 -0.00021 -0.00020 0.00079 0.00082 126 2PX -0.00052 -0.00020 -0.00016 0.00097 0.00104 127 2PY 0.00086 -0.00009 0.00001 0.00001 0.00051 128 2PZ 0.00096 -0.00005 -0.00009 0.00056 0.00001 129 3S 0.00202 -0.00138 0.00023 0.00038 0.00045 130 3PX -0.00059 -0.00050 0.00056 0.00008 0.00015 131 3PY 0.00060 -0.00016 -0.00021 -0.00004 0.00017 132 3PZ 0.00121 -0.00014 -0.00062 0.00012 0.00022 133 4XX 0.00004 -0.00008 0.00000 -0.00005 -0.00001 134 4YY -0.00004 0.00002 -0.00001 0.00000 -0.00001 135 4ZZ -0.00004 0.00000 0.00001 -0.00002 0.00000 136 4XY -0.00002 0.00000 -0.00006 0.00000 -0.00001 137 4XZ 0.00002 -0.00004 0.00000 0.00002 0.00001 138 4YZ -0.00007 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00004 0.00000 0.00001 0.00000 0.00001 140 2S 0.00023 -0.00022 0.00022 0.00000 -0.00005 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX -0.00001 0.00000 0.00001 -0.00001 0.00000 163 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 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 0.00002 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 0.00005 0.00001 -0.00001 0.00000 -0.00001 181 3PX 0.00066 -0.00004 -0.00005 -0.00002 -0.00003 182 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00002 0.00000 0.00000 0.00000 0.00002 184 4XX 0.00001 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 121 122 123 124 125 121 4YZ 0.00070 122 16 H 1S 0.00000 0.21653 123 2S 0.00000 0.11510 0.16180 124 17 C 1S -0.00001 0.00000 0.00011 2.05400 125 2S 0.00022 -0.00010 -0.00168 -0.01373 0.32459 126 2PX 0.00058 -0.00012 -0.00158 0.00000 0.00000 127 2PY 0.00000 -0.00033 -0.00484 0.00000 0.00000 128 2PZ 0.00000 -0.00003 -0.00046 0.00000 0.00000 129 3S 0.00008 -0.00408 -0.01357 -0.03180 0.21689 130 3PX 0.00011 -0.00160 -0.00383 0.00000 0.00000 131 3PY -0.00002 0.00024 -0.00085 0.00000 0.00000 132 3PZ 0.00004 -0.00046 -0.00116 0.00000 0.00000 133 4XX 0.00002 -0.00001 -0.00036 -0.00136 -0.00223 134 4YY 0.00000 0.00005 0.00065 -0.00142 -0.00052 135 4ZZ 0.00000 0.00000 -0.00006 -0.00098 -0.00920 136 4XY 0.00000 0.00004 0.00013 0.00000 0.00000 137 4XZ 0.00000 -0.00001 -0.00005 0.00000 0.00000 138 4YZ 0.00000 0.00001 0.00003 0.00000 0.00000 139 18 H 1S 0.00000 -0.00001 -0.00083 -0.00216 0.03304 140 2S 0.00000 -0.00090 -0.00442 -0.00151 0.01462 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00001 0.00000 0.00000 147 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 148 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 -0.00014 0.00000 0.00000 162 3PX 0.00000 0.00000 -0.00014 0.00000 0.00000 163 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 164 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00007 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 176 2S 0.00000 0.00000 0.00013 0.00000 0.00000 177 2PX 0.00000 0.00000 -0.00016 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00012 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00138 0.00000 0.00000 181 3PX 0.00000 -0.00012 -0.00100 0.00000 0.00001 182 3PY 0.00000 -0.00003 0.00069 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 185 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 186 4ZZ 0.00000 0.00000 -0.00001 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 126 127 128 129 130 126 2PX 0.39152 127 2PY 0.00000 0.42447 128 2PZ 0.00000 0.00000 0.35113 129 3S 0.00000 0.00000 0.00000 0.27816 130 3PX 0.08950 0.00000 0.00000 0.00000 0.07856 131 3PY 0.00000 0.07597 0.00000 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.12332 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 -0.00061 0.00000 134 4YY 0.00000 0.00000 0.00000 -0.00102 0.00000 135 4ZZ 0.00000 0.00000 0.00000 -0.00562 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.05254 0.03437 0.01271 0.04422 0.02287 140 2S 0.03386 0.02045 0.00808 0.03142 0.02272 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00003 0.00009 147 3PX 0.00000 0.00000 0.00000 0.00012 0.00029 148 3PY 0.00000 0.00000 0.00000 0.00007 0.00016 149 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 -0.00001 -0.00003 162 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00005 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00001 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 -0.00005 -0.00007 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00001 177 2PX 0.00000 0.00000 0.00000 0.00003 0.00009 178 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 179 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 180 3S 0.00002 0.00000 0.00000 0.00009 0.00056 181 3PX 0.00006 0.00000 0.00000 0.00054 0.00138 182 3PY 0.00000 0.00000 0.00000 -0.00007 -0.00012 183 3PZ 0.00000 0.00000 0.00000 -0.00009 -0.00012 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 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 131 132 133 134 135 131 3PY 0.05706 132 3PZ 0.00000 0.14469 133 4XX 0.00000 0.00000 0.00096 134 4YY 0.00000 0.00000 -0.00012 0.00082 135 4ZZ 0.00000 0.00000 0.00009 0.00000 0.00083 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.01328 0.00549 0.00122 -0.00035 -0.00060 140 2S 0.00882 0.00523 0.00167 -0.00050 -0.00022 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00002 -0.00002 0.00000 0.00000 0.00000 147 3PX 0.00008 -0.00004 0.00000 0.00000 0.00000 148 3PY 0.00002 0.00001 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 163 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 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 0.00002 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 180 3S 0.00006 -0.00004 0.00000 0.00000 0.00000 181 3PX 0.00019 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 183 3PZ -0.00001 0.00011 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 136 137 138 139 140 136 4XY 0.00151 137 4XZ 0.00000 0.00051 138 4YZ 0.00000 0.00000 0.00086 139 18 H 1S 0.00338 0.00089 0.00083 0.21642 140 2S 0.00073 0.00013 0.00018 0.11150 0.15345 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 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 0.00000 0.00000 0.00000 -0.00005 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 141 142 143 144 145 141 19 O 1S 2.07631 142 2S -0.04150 0.49822 143 2PX 0.00000 0.00000 0.60908 144 2PY 0.00000 0.00000 0.00000 0.65549 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.75658 146 3S -0.04246 0.46253 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.18939 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21386 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.25688 150 4XX -0.00053 -0.00085 0.00000 0.00000 0.00000 151 4YY -0.00041 -0.00479 0.00000 0.00000 0.00000 152 4ZZ -0.00041 -0.00487 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 -0.00001 -0.00004 -0.00019 -0.00004 157 2S -0.00001 0.00007 0.00229 0.01170 0.00227 158 2PX -0.00012 0.00254 0.00006 0.01139 0.00203 159 2PY -0.00038 0.00765 0.00945 0.02230 0.00991 160 2PZ -0.00010 0.00197 0.00198 0.00995 -0.00015 161 3S 0.00104 -0.01577 0.00136 0.00991 0.00209 162 3PX 0.00014 -0.00160 -0.00035 0.00496 0.00194 163 3PY -0.00015 0.00057 0.00427 0.00077 0.00593 164 3PZ 0.00009 -0.00095 0.00230 0.00424 0.00334 165 4XX 0.00001 -0.00028 -0.00001 0.00012 0.00031 166 4YY -0.00007 0.00184 0.00141 -0.00042 0.00154 167 4ZZ 0.00001 -0.00018 0.00020 0.00001 0.00005 168 4XY -0.00004 0.00090 -0.00010 0.00221 0.00135 169 4XZ -0.00001 0.00021 0.00001 0.00089 -0.00002 170 4YZ -0.00005 0.00104 0.00128 0.00222 -0.00011 171 21 H 1S 0.00000 -0.00006 -0.00021 -0.00004 0.00002 172 2S 0.00008 -0.00135 -0.00468 -0.00122 0.00058 173 22 H 1S 0.00000 -0.00004 0.00001 -0.00003 -0.00025 174 2S 0.00003 -0.00039 0.00075 -0.00091 -0.00811 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00001 0.00000 -0.00008 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00002 0.00038 0.00000 -0.00111 0.00000 181 3PX 0.00000 0.00000 -0.00013 0.00000 0.00000 182 3PY 0.00002 -0.00063 0.00000 -0.00604 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00001 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 146 147 148 149 150 146 3S 0.79712 147 3PX 0.00000 0.24487 148 3PY 0.00000 0.00000 0.28029 149 3PZ 0.00000 0.00000 0.00000 0.35354 150 4XX -0.00223 0.00000 0.00000 0.00000 0.00103 151 4YY -0.01349 0.00000 0.00000 0.00000 -0.00007 152 4ZZ -0.00740 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00096 -0.00026 -0.00279 -0.00034 0.00000 157 2S -0.01535 0.00275 0.02830 0.00333 -0.00005 158 2PX 0.00265 -0.00323 0.01567 0.00149 -0.00011 159 2PY 0.00706 0.00883 0.01989 0.01212 -0.00039 160 2PZ 0.00246 0.00126 0.01437 -0.00452 -0.00001 161 3S -0.06229 0.00050 0.02219 0.00281 0.00015 162 3PX -0.00517 -0.00034 0.00786 0.00281 -0.00037 163 3PY -0.00341 0.00473 -0.00002 0.00941 -0.00033 164 3PZ -0.00442 0.00367 0.00689 0.00998 -0.00018 165 4XX -0.00152 -0.00101 0.00058 0.00126 0.00003 166 4YY 0.00592 0.00185 -0.00081 0.00242 -0.00012 167 4ZZ -0.00139 0.00098 0.00005 -0.00133 -0.00002 168 4XY 0.00067 0.00046 0.00097 0.00095 0.00000 169 4XZ 0.00011 -0.00003 0.00060 0.00013 0.00000 170 4YZ 0.00089 0.00089 0.00100 0.00082 -0.00004 171 21 H 1S -0.00188 -0.00455 -0.00044 0.00052 0.00011 172 2S -0.00337 -0.01754 -0.00322 0.00265 0.00082 173 22 H 1S -0.00170 0.00049 -0.00064 -0.00625 -0.00001 174 2S -0.00402 0.00366 -0.00316 -0.03232 -0.00025 175 23 O 1S -0.00002 0.00000 0.00002 0.00000 0.00000 176 2S 0.00038 0.00000 -0.00063 0.00000 0.00000 177 2PX 0.00000 -0.00013 0.00000 0.00000 0.00000 178 2PY -0.00111 0.00000 -0.00604 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 180 3S 0.00686 0.00000 -0.00541 0.00000 -0.00003 181 3PX 0.00000 -0.00116 0.00000 0.00000 0.00000 182 3PY -0.00541 0.00000 -0.02547 0.00000 -0.00009 183 3PZ 0.00000 0.00000 0.00000 0.00034 0.00000 184 4XX -0.00003 0.00000 -0.00009 0.00000 0.00000 185 4YY -0.00030 0.00000 0.00005 0.00000 0.00000 186 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 187 4XY 0.00000 -0.00003 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 0.00002 0.00000 151 152 153 154 155 151 4YY 0.00273 152 4ZZ -0.00001 0.00069 153 4XY 0.00000 0.00000 0.00143 154 4XZ 0.00000 0.00000 0.00000 0.00049 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 156 20 C 1S -0.00014 0.00000 -0.00006 -0.00001 -0.00007 157 2S 0.00259 0.00003 0.00068 0.00012 0.00083 158 2PX 0.00182 0.00008 0.00002 0.00001 0.00054 159 2PY 0.00164 -0.00001 0.00025 0.00012 0.00082 160 2PZ 0.00158 -0.00006 0.00033 0.00002 0.00003 161 3S 0.00286 0.00055 0.00024 0.00002 0.00031 162 3PX 0.00095 0.00013 0.00014 0.00006 0.00012 163 3PY 0.00020 0.00038 0.00004 -0.00001 0.00006 164 3PZ 0.00089 -0.00016 0.00010 0.00002 0.00025 165 4XX 0.00000 -0.00003 0.00000 0.00000 0.00001 166 4YY -0.00006 -0.00005 0.00009 -0.00004 0.00009 167 4ZZ 0.00002 0.00002 0.00000 0.00000 0.00000 168 4XY 0.00012 -0.00002 -0.00001 0.00000 0.00011 169 4XZ 0.00013 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00015 0.00000 0.00005 0.00000 0.00000 171 21 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 172 2S -0.00031 -0.00023 -0.00003 0.00000 0.00001 173 22 H 1S 0.00000 0.00007 0.00000 0.00001 0.00002 174 2S -0.00011 0.00061 0.00001 0.00006 -0.00019 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 0.00001 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00030 0.00001 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 182 3PY 0.00005 -0.00002 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00003 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 156 157 158 159 160 156 20 C 1S 2.05011 157 2S -0.01437 0.34383 158 2PX 0.00000 0.00000 0.41781 159 2PY 0.00000 0.00000 0.00000 0.29226 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.42091 161 3S -0.02830 0.21409 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.08915 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.04385 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.07681 165 4XX -0.00140 0.00027 0.00000 0.00000 0.00000 166 4YY -0.00102 -0.00768 0.00000 0.00000 0.00000 167 4ZZ -0.00139 -0.00012 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00190 0.03403 0.09217 0.00000 0.00883 172 2S -0.00136 0.01967 0.05405 0.00000 0.00622 173 22 H 1S -0.00190 0.03324 0.00328 0.00000 0.09654 174 2S -0.00095 0.01522 0.00270 0.00000 0.06038 175 23 O 1S 0.00000 -0.00001 -0.00012 -0.00038 -0.00010 176 2S -0.00001 0.00007 0.00254 0.00765 0.00197 177 2PX -0.00004 0.00228 0.00006 0.00945 0.00198 178 2PY -0.00019 0.01170 0.01139 0.02232 0.00995 179 2PZ -0.00004 0.00227 0.00203 0.00992 -0.00015 180 3S 0.00096 -0.01535 0.00266 0.00706 0.00245 181 3PX -0.00026 0.00274 -0.00323 0.00882 0.00126 182 3PY -0.00279 0.02830 0.01566 0.01990 0.01437 183 3PZ -0.00034 0.00333 0.00149 0.01213 -0.00452 184 4XX 0.00000 -0.00005 -0.00011 -0.00039 -0.00001 185 4YY -0.00014 0.00259 0.00182 0.00164 0.00158 186 4ZZ 0.00000 0.00003 0.00008 0.00000 -0.00006 187 4XY -0.00006 0.00068 0.00002 0.00024 0.00033 188 4XZ -0.00001 0.00012 0.00001 0.00012 0.00002 189 4YZ -0.00007 0.00083 0.00054 0.00082 0.00003 161 162 163 164 165 161 3S 0.23603 162 3PX 0.00000 0.06442 163 3PY 0.00000 0.00000 0.03169 164 3PZ 0.00000 0.00000 0.00000 0.06024 165 4XX 0.00139 0.00000 0.00000 0.00000 0.00297 166 4YY -0.00777 0.00000 0.00000 0.00000 -0.00035 167 4ZZ 0.00165 0.00000 0.00000 0.00000 -0.00051 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.03968 0.04725 0.00000 0.00079 0.00790 172 2S 0.02548 0.03975 0.00000 -0.00022 0.00795 173 22 H 1S 0.04257 0.00097 0.00000 0.03933 -0.00139 174 2S 0.02349 0.00078 0.00000 0.02381 -0.00544 175 23 O 1S 0.00104 0.00014 -0.00015 0.00009 0.00001 176 2S -0.01577 -0.00160 0.00057 -0.00095 -0.00028 177 2PX 0.00136 -0.00035 0.00427 0.00230 -0.00001 178 2PY 0.00991 0.00496 0.00077 0.00425 0.00012 179 2PZ 0.00210 0.00193 0.00594 0.00334 0.00031 180 3S -0.06230 -0.00516 -0.00341 -0.00442 -0.00152 181 3PX 0.00050 -0.00034 0.00473 0.00367 -0.00101 182 3PY 0.02219 0.00785 -0.00002 0.00689 0.00058 183 3PZ 0.00281 0.00280 0.00942 0.00998 0.00126 184 4XX 0.00015 -0.00037 -0.00033 -0.00018 0.00003 185 4YY 0.00286 0.00095 0.00020 0.00089 0.00000 186 4ZZ 0.00055 0.00013 0.00038 -0.00016 -0.00003 187 4XY 0.00024 0.00014 0.00004 0.00010 0.00000 188 4XZ 0.00002 0.00006 -0.00001 0.00002 0.00000 189 4YZ 0.00031 0.00012 0.00006 0.00025 0.00001 166 167 168 169 170 166 4YY 0.00349 167 4ZZ -0.00049 0.00343 168 4XY 0.00000 0.00000 0.00246 169 4XZ 0.00000 0.00000 0.00000 0.00111 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00271 171 21 H 1S -0.00135 -0.00152 0.00000 0.00137 0.00000 172 2S -0.00241 -0.00483 0.00000 0.00026 0.00000 173 22 H 1S -0.00150 0.00909 0.00000 0.00037 0.00000 174 2S -0.00366 0.01070 0.00000 0.00002 0.00000 175 23 O 1S -0.00007 0.00001 -0.00004 -0.00001 -0.00005 176 2S 0.00184 -0.00018 0.00090 0.00021 0.00104 177 2PX 0.00141 0.00020 -0.00009 0.00001 0.00128 178 2PY -0.00042 0.00001 0.00221 0.00089 0.00222 179 2PZ 0.00154 0.00005 0.00135 -0.00002 -0.00011 180 3S 0.00593 -0.00139 0.00067 0.00011 0.00089 181 3PX 0.00184 0.00098 0.00046 -0.00003 0.00089 182 3PY -0.00081 0.00005 0.00097 0.00060 0.00100 183 3PZ 0.00242 -0.00133 0.00095 0.00013 0.00082 184 4XX -0.00012 -0.00002 0.00000 0.00000 -0.00004 185 4YY -0.00006 0.00002 0.00012 0.00013 0.00015 186 4ZZ -0.00005 0.00002 -0.00002 0.00000 0.00000 187 4XY 0.00009 0.00000 -0.00001 0.00000 0.00005 188 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00009 0.00000 0.00011 0.00000 0.00000 171 172 173 174 175 171 21 H 1S 0.22316 172 2S 0.11287 0.15559 173 22 H 1S -0.00058 -0.00983 0.22422 174 2S -0.01132 -0.04076 0.12469 0.21067 175 23 O 1S 0.00000 0.00008 0.00000 0.00003 2.07631 176 2S -0.00006 -0.00135 -0.00004 -0.00039 -0.04150 177 2PX -0.00021 -0.00468 0.00001 0.00075 0.00000 178 2PY -0.00004 -0.00122 -0.00003 -0.00090 0.00000 179 2PZ 0.00002 0.00058 -0.00025 -0.00812 0.00000 180 3S -0.00189 -0.00338 -0.00169 -0.00400 -0.04246 181 3PX -0.00455 -0.01753 0.00049 0.00365 0.00000 182 3PY -0.00044 -0.00322 -0.00064 -0.00315 0.00000 183 3PZ 0.00052 0.00265 -0.00625 -0.03232 0.00000 184 4XX 0.00011 0.00082 -0.00001 -0.00025 -0.00053 185 4YY 0.00000 -0.00031 0.00000 -0.00011 -0.00041 186 4ZZ -0.00001 -0.00023 0.00007 0.00061 -0.00041 187 4XY 0.00004 -0.00003 0.00000 0.00001 0.00000 188 4XZ 0.00000 0.00000 0.00001 0.00006 0.00000 189 4YZ 0.00000 0.00001 0.00002 -0.00019 0.00000 176 177 178 179 180 176 2S 0.49822 177 2PX 0.00000 0.60904 178 2PY 0.00000 0.00000 0.65550 179 2PZ 0.00000 0.00000 0.00000 0.75662 180 3S 0.46253 0.00000 0.00000 0.00000 0.79710 181 3PX 0.00000 0.18936 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 0.25691 0.00000 184 4XX -0.00085 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 -0.00740 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 0.24481 182 3PY 0.00000 0.28028 183 3PZ 0.00000 0.00000 0.35359 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 1.99294 2 2S 0.68085 3 2PX 0.69004 4 2PY 0.71648 5 2PZ 0.68496 6 3S 0.59648 7 3PX 0.22553 8 3PY 0.29774 9 3PZ 0.23639 10 4XX -0.00531 11 4YY 0.01078 12 4ZZ -0.00429 13 4XY 0.00609 14 4XZ 0.01050 15 4YZ 0.00602 16 2 C 1S 1.99268 17 2S 0.69943 18 2PX 0.60002 19 2PY 0.70470 20 2PZ 0.70240 21 3S 0.49555 22 3PX 0.13858 23 3PY 0.23592 24 3PZ 0.25933 25 4XX 0.00419 26 4YY 0.00016 27 4ZZ 0.00671 28 4XY 0.01002 29 4XZ 0.01447 30 4YZ 0.00833 31 3 H 1S 0.53414 32 2S 0.32283 33 4 C 1S 1.99268 34 2S 0.69943 35 2PX 0.60003 36 2PY 0.70467 37 2PZ 0.70240 38 3S 0.49556 39 3PX 0.13862 40 3PY 0.23589 41 3PZ 0.25933 42 4XX 0.00418 43 4YY 0.00015 44 4ZZ 0.00672 45 4XY 0.01002 46 4XZ 0.01446 47 4YZ 0.00833 48 5 H 1S 0.53415 49 2S 0.32281 50 6 H 1S 0.53041 51 2S 0.33999 52 7 C 1S 1.99223 53 2S 0.67978 54 2PX 0.72120 55 2PY 0.68692 56 2PZ 0.68534 57 3S 0.59807 58 3PX 0.34394 59 3PY 0.26670 60 3PZ 0.27943 61 4XX 0.00531 62 4YY -0.00238 63 4ZZ -0.00165 64 4XY 0.00692 65 4XZ 0.00981 66 4YZ 0.00720 67 8 H 1S 0.52738 68 2S 0.32444 69 9 H 1S 0.52873 70 2S 0.33075 71 10 C 1S 1.99223 72 2S 0.67977 73 2PX 0.72119 74 2PY 0.68691 75 2PZ 0.68536 76 3S 0.59807 77 3PX 0.34394 78 3PY 0.26668 79 3PZ 0.27944 80 4XX 0.00531 81 4YY -0.00239 82 4ZZ -0.00164 83 4XY 0.00691 84 4XZ 0.00982 85 4YZ 0.00721 86 11 H 1S 0.52739 87 2S 0.32445 88 12 H 1S 0.52873 89 2S 0.33076 90 13 C 1S 1.99208 91 2S 0.70488 92 2PX 0.69049 93 2PY 0.76704 94 2PZ 0.60088 95 3S 0.53067 96 3PX 0.24932 97 3PY 0.19221 98 3PZ 0.38202 99 4XX -0.00030 100 4YY 0.00401 101 4ZZ -0.01908 102 4XY 0.01286 103 4XZ 0.00401 104 4YZ 0.00737 105 14 H 1S 0.53331 106 2S 0.33537 107 15 C 1S 1.99294 108 2S 0.68085 109 2PX 0.69003 110 2PY 0.71649 111 2PZ 0.68496 112 3S 0.59648 113 3PX 0.22555 114 3PY 0.29773 115 3PZ 0.23639 116 4XX -0.00530 117 4YY 0.01078 118 4ZZ -0.00430 119 4XY 0.00608 120 4XZ 0.01050 121 4YZ 0.00602 122 16 H 1S 0.53042 123 2S 0.33997 124 17 C 1S 1.99208 125 2S 0.70488 126 2PX 0.69049 127 2PY 0.76706 128 2PZ 0.60088 129 3S 0.53067 130 3PX 0.24932 131 3PY 0.19222 132 3PZ 0.38199 133 4XX -0.00030 134 4YY 0.00402 135 4ZZ -0.01908 136 4XY 0.01286 137 4XZ 0.00401 138 4YZ 0.00737 139 18 H 1S 0.53331 140 2S 0.33537 141 19 O 1S 1.99238 142 2S 0.89468 143 2PX 0.89270 144 2PY 0.95061 145 2PZ 1.05832 146 3S 1.02984 147 3PX 0.49968 148 3PY 0.56964 149 3PZ 0.62477 150 4XX 0.00430 151 4YY -0.00295 152 4ZZ -0.01009 153 4XY 0.00719 154 4XZ 0.00335 155 4YZ 0.00529 156 20 C 1S 1.99201 157 2S 0.71125 158 2PX 0.71555 159 2PY 0.52811 160 2PZ 0.72100 161 3S 0.46330 162 3PX 0.24102 163 3PY 0.11150 164 3PZ 0.23794 165 4XX 0.01226 166 4YY 0.00253 167 4ZZ 0.01381 168 4XY 0.01747 169 4XZ 0.00729 170 4YZ 0.01895 171 21 H 1S 0.53888 172 2S 0.31192 173 22 H 1S 0.54215 174 2S 0.32909 175 23 O 1S 1.99238 176 2S 0.89468 177 2PX 0.89267 178 2PY 0.95062 179 2PZ 1.05837 180 3S 1.02982 181 3PX 0.49962 182 3PY 0.56961 183 3PZ 0.62481 184 4XX 0.00430 185 4YY -0.00295 186 4ZZ -0.01009 187 4XY 0.00719 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.068136 -0.046622 0.003152 0.344436 -0.057180 0.369552 2 C -0.046622 4.901041 0.374898 0.326147 -0.034078 0.005106 3 H 0.003152 0.374898 0.607854 -0.034077 -0.005357 -0.000130 4 C 0.344436 0.326147 -0.034077 4.901093 0.374898 -0.035562 5 H -0.057180 -0.034078 -0.005357 0.374898 0.607829 -0.004830 6 H 0.369552 0.005106 -0.000130 -0.035562 -0.004830 0.608534 7 C 0.345132 -0.024034 0.000035 -0.025011 0.005564 -0.040292 8 H -0.033163 0.002704 -0.000033 -0.010018 0.000240 -0.001191 9 H -0.030136 0.000180 0.000008 0.004390 -0.000132 -0.002431 10 C -0.039866 -0.025004 0.005564 -0.024035 0.000034 0.005118 11 H 0.001514 -0.010012 0.000240 0.002703 -0.000033 -0.000133 12 H 0.001719 0.004389 -0.000132 0.000180 0.000008 -0.000147 13 C 0.343040 -0.016832 0.001161 -0.036265 0.001911 -0.033910 14 H -0.044069 -0.000006 0.000006 0.002530 0.000256 -0.006162 15 C 0.008562 0.344432 -0.057190 -0.046623 0.003154 -0.000039 16 H -0.000038 -0.035571 -0.004830 0.005107 -0.000130 0.000001 17 C -0.049414 -0.036266 0.001916 -0.016835 0.001162 0.006467 18 H 0.005331 0.002528 0.000257 -0.000007 0.000006 -0.000115 19 O -0.046729 -0.031251 0.002537 0.219247 -0.044316 0.000921 20 C 0.000733 -0.053691 0.005787 -0.053695 0.005782 -0.000360 21 H -0.000398 0.002744 0.000196 0.002738 0.000197 -0.000002 22 H 0.002596 0.002389 -0.000563 0.002399 -0.000563 0.000075 23 O -0.001099 0.219281 -0.044328 -0.031257 0.002535 -0.000068 7 8 9 10 11 12 1 C 0.345132 -0.033163 -0.030136 -0.039866 0.001514 0.001719 2 C -0.024034 0.002704 0.000180 -0.025004 -0.010012 0.004389 3 H 0.000035 -0.000033 0.000008 0.005564 0.000240 -0.000132 4 C -0.025011 -0.010018 0.004390 -0.024035 0.002703 0.000180 5 H 0.005564 0.000240 -0.000132 0.000034 -0.000033 0.000008 6 H -0.040292 -0.001191 -0.002431 0.005118 -0.000133 -0.000147 7 C 5.092650 0.360272 0.368137 0.356037 -0.034280 -0.031219 8 H 0.360272 0.592692 -0.035487 -0.034274 -0.010892 0.004334 9 H 0.368137 -0.035487 0.593562 -0.031217 0.004334 -0.011332 10 C 0.356037 -0.034274 -0.031217 5.092642 0.360275 0.368140 11 H -0.034280 -0.010892 0.004334 0.360275 0.592732 -0.035492 12 H -0.031219 0.004334 -0.011332 0.368140 -0.035492 0.593565 13 C -0.027290 0.005232 -0.004722 -0.034157 0.000925 0.002036 14 H 0.003723 -0.000204 0.000541 -0.000178 0.000021 -0.000009 15 C -0.039869 0.001513 0.001718 0.345106 -0.033162 -0.030131 16 H 0.005118 -0.000133 -0.000147 -0.040293 -0.001192 -0.002431 17 C -0.034149 0.000925 0.002036 -0.027276 0.005232 -0.004728 18 H -0.000178 0.000021 -0.000009 0.003724 -0.000204 0.000541 19 O -0.002147 0.010298 0.000185 0.000943 -0.000406 -0.000019 20 C 0.000529 -0.000878 0.000028 0.000532 -0.000878 0.000028 21 H 0.000144 0.000142 -0.000002 0.000144 0.000142 -0.000002 22 H -0.001000 0.000131 0.000003 -0.001003 0.000133 0.000004 23 O 0.000939 -0.000405 -0.000019 -0.002133 0.010281 0.000184 13 14 15 16 17 18 1 C 0.343040 -0.044069 0.008562 -0.000038 -0.049414 0.005331 2 C -0.016832 -0.000006 0.344432 -0.035571 -0.036266 0.002528 3 H 0.001161 0.000006 -0.057190 -0.004830 0.001916 0.000257 4 C -0.036265 0.002530 -0.046623 0.005107 -0.016835 -0.000007 5 H 0.001911 0.000256 0.003154 -0.000130 0.001162 0.000006 6 H -0.033910 -0.006162 -0.000039 0.000001 0.006467 -0.000115 7 C -0.027290 0.003723 -0.039869 0.005118 -0.034149 -0.000178 8 H 0.005232 -0.000204 0.001513 -0.000133 0.000925 0.000021 9 H -0.004722 0.000541 0.001718 -0.000147 0.002036 -0.000009 10 C -0.034157 -0.000178 0.345106 -0.040293 -0.027276 0.003724 11 H 0.000925 0.000021 -0.033162 -0.001192 0.005232 -0.000204 12 H 0.002036 -0.000009 -0.030131 -0.002431 -0.004728 0.000541 13 C 4.983987 0.367385 -0.049397 0.006467 0.652712 -0.047088 14 H 0.367385 0.592865 0.005332 -0.000115 -0.047089 -0.006085 15 C -0.049397 0.005332 5.068223 0.369555 0.342989 -0.044069 16 H 0.006467 -0.000115 0.369555 0.608528 -0.033906 -0.006162 17 C 0.652712 -0.047089 0.342989 -0.033906 4.984017 0.367388 18 H -0.047088 -0.006085 -0.044069 -0.006162 0.367388 0.592859 19 O 0.002648 -0.000059 -0.001107 -0.000068 0.000858 0.000003 20 C -0.000137 0.000001 0.000725 -0.000361 -0.000136 0.000001 21 H 0.000015 0.000000 -0.000398 -0.000002 0.000015 0.000000 22 H -0.000114 0.000001 0.002599 0.000075 -0.000114 0.000001 23 O 0.000857 0.000003 -0.046720 0.000922 0.002648 -0.000059 19 20 21 22 23 1 C -0.046729 0.000733 -0.000398 0.002596 -0.001099 2 C -0.031251 -0.053691 0.002744 0.002389 0.219281 3 H 0.002537 0.005787 0.000196 -0.000563 -0.044328 4 C 0.219247 -0.053695 0.002738 0.002399 -0.031257 5 H -0.044316 0.005782 0.000197 -0.000563 0.002535 6 H 0.000921 -0.000360 -0.000002 0.000075 -0.000068 7 C -0.002147 0.000529 0.000144 -0.001000 0.000939 8 H 0.010298 -0.000878 0.000142 0.000131 -0.000405 9 H 0.000185 0.000028 -0.000002 0.000003 -0.000019 10 C 0.000943 0.000532 0.000144 -0.001003 -0.002133 11 H -0.000406 -0.000878 0.000142 0.000133 0.010281 12 H -0.000019 0.000028 -0.000002 0.000004 0.000184 13 C 0.002648 -0.000137 0.000015 -0.000114 0.000857 14 H -0.000059 0.000001 0.000000 0.000001 0.000003 15 C -0.001107 0.000725 -0.000398 0.002599 -0.046720 16 H -0.000068 -0.000361 -0.000002 0.000075 0.000922 17 C 0.000858 -0.000136 0.000015 -0.000114 0.002648 18 H 0.000003 0.000001 0.000000 0.000001 -0.000059 19 O 8.286408 0.254754 -0.034332 -0.052617 -0.046064 20 C 0.254754 4.661028 0.371808 0.347642 0.254748 21 H -0.034332 0.371808 0.604486 -0.062495 -0.034341 22 H -0.052617 0.347642 -0.062495 0.684273 -0.052609 23 O -0.046064 0.254748 -0.034341 -0.052609 8.286355 Mulliken charges: 1 1 C -0.145187 2 C 0.127527 3 H 0.143029 4 C 0.127518 5 H 0.143044 6 H 0.129602 7 C -0.278811 8 H 0.148175 9 H 0.140512 10 C -0.278822 11 H 0.148154 12 H 0.140515 13 C -0.118464 14 H 0.131315 15 C -0.145202 16 H 0.129607 17 C -0.118453 18 H 0.131316 19 O -0.519689 20 C 0.206010 21 H 0.149200 22 H 0.128758 23 O -0.519653 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015585 2 C 0.270555 4 C 0.270562 7 C 0.009877 10 C 0.009847 13 C 0.012851 15 C -0.015595 17 C 0.012863 19 O -0.519689 20 C 0.483968 23 O -0.519653 Electronic spatial extent (au): = 1324.6327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3628 Y= 0.0002 Z= 0.1189 Tot= 1.3679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5425 YY= -66.7327 ZZ= -63.3264 XY= 0.0002 XZ= -2.0311 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3247 YY= -1.8655 ZZ= 1.5408 XY= 0.0002 XZ= -2.0311 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.3000 YYY= 0.0033 ZZZ= -2.7027 XYY= 9.5756 XXY= -0.0029 XXZ= 1.7926 XZZ= -6.5514 YZZ= -0.0018 YYZ= -2.7122 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7284 YYYY= -450.9151 ZZZZ= -383.5193 XXXY= 0.0065 XXXZ= -15.5709 YYYX= 0.0006 YYYZ= 0.0000 ZZZX= 8.5372 ZZZY= 0.0040 XXYY= -233.9658 XXZZ= -209.4023 YYZZ= -136.5676 XXYZ= 0.0018 YYXZ= -4.0933 ZZXY= -0.0027 N-N= 6.751421006672D+02 E-N=-2.515448983008D+03 KE= 4.958038615285D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147632 29.026798 2 O -19.147621 29.026783 3 O -10.277416 15.889685 4 O -10.240716 15.887569 5 O -10.240537 15.896268 6 O -10.193952 15.895407 7 O -10.193924 15.886191 8 O -10.185452 15.874846 9 O -10.184625 15.888811 10 O -10.183855 15.882923 11 O -10.183660 15.889397 12 O -1.066408 2.259671 13 O -0.980047 2.722387 14 O -0.861546 1.371615 15 O -0.749165 1.541707 16 O -0.748118 1.508429 17 O -0.740321 1.544556 18 O -0.638091 1.724059 19 O -0.614197 1.554682 20 O -0.590720 1.503537 21 O -0.586761 1.470914 22 O -0.525126 0.984672 23 O -0.508046 1.065306 24 O -0.495025 1.515955 25 O -0.479256 1.456327 26 O -0.448412 1.108743 27 O -0.430730 1.554901 28 O -0.428842 1.401489 29 O -0.406576 1.371307 30 O -0.403562 1.311223 31 O -0.397143 1.177396 32 O -0.385169 1.203624 33 O -0.372631 1.538805 34 O -0.352634 1.601543 35 O -0.329330 2.133159 36 O -0.321972 1.647676 37 O -0.302655 1.509902 38 O -0.301903 1.546244 39 O -0.260841 1.627455 40 O -0.259822 2.131770 41 O -0.236969 1.768201 42 V 0.011858 1.423238 43 V 0.077409 0.945628 44 V 0.096184 1.103922 45 V 0.109635 1.075020 46 V 0.122959 1.951978 47 V 0.130579 1.238802 48 V 0.138371 1.343307 49 V 0.141281 1.025175 50 V 0.154965 1.156844 51 V 0.171051 1.260890 52 V 0.171113 1.662278 53 V 0.171816 1.353985 54 V 0.198255 2.054104 55 V 0.200772 1.223604 56 V 0.210036 1.422122 57 V 0.212963 1.702772 58 V 0.224768 1.708954 59 V 0.225742 1.204742 60 V 0.241471 1.600360 61 V 0.243998 1.641569 62 V 0.253030 1.648958 63 V 0.279773 1.702675 64 V 0.314227 2.572129 65 V 0.344487 1.867606 66 V 0.395246 2.122991 67 V 0.422562 2.116517 68 V 0.486235 1.664128 69 V 0.499981 1.952641 70 V 0.514795 1.786901 71 V 0.531301 1.877859 72 V 0.548099 2.567822 73 V 0.556623 2.002422 74 V 0.562655 2.261548 75 V 0.592829 2.311760 76 V 0.598844 2.405940 77 V 0.604345 2.359759 78 V 0.622747 2.207181 79 V 0.639544 2.525698 80 V 0.640694 2.277232 81 V 0.661570 2.342200 82 V 0.676345 2.524127 83 V 0.678812 2.649117 84 V 0.710299 2.396057 85 V 0.712876 2.252013 86 V 0.768176 2.261414 87 V 0.791188 2.058393 88 V 0.805281 2.667779 89 V 0.809814 2.234499 90 V 0.829266 2.505571 91 V 0.830117 2.669831 92 V 0.839629 2.729297 93 V 0.844201 2.728888 94 V 0.852936 2.491584 95 V 0.859825 2.571940 96 V 0.865728 2.696793 97 V 0.879986 2.626102 98 V 0.898071 2.562328 99 V 0.913483 2.660121 100 V 0.913662 2.391392 101 V 0.933581 2.694653 102 V 0.937639 2.785592 103 V 0.942142 2.781147 104 V 0.961626 2.412108 105 V 1.031246 2.555558 106 V 1.036584 2.761309 107 V 1.074046 2.327790 108 V 1.103306 2.818443 109 V 1.113388 3.133940 110 V 1.161727 2.395344 111 V 1.173703 2.571845 112 V 1.204101 2.572548 113 V 1.222004 2.318083 114 V 1.259618 2.509919 115 V 1.305517 2.580202 116 V 1.331853 2.540126 117 V 1.377199 2.968020 118 V 1.393676 2.869647 119 V 1.490021 2.675623 120 V 1.494217 2.633114 121 V 1.537478 2.718274 122 V 1.581906 2.733790 123 V 1.589739 2.702950 124 V 1.636038 2.843561 125 V 1.640521 2.937998 126 V 1.677460 2.901149 127 V 1.698074 2.990686 128 V 1.718217 3.021658 129 V 1.731303 2.966360 130 V 1.761504 3.077044 131 V 1.776043 3.023166 132 V 1.792748 3.070049 133 V 1.823337 3.323668 134 V 1.826924 3.009098 135 V 1.865808 3.321584 136 V 1.897126 3.230419 137 V 1.923881 3.305701 138 V 1.932186 3.384980 139 V 1.966446 3.813561 140 V 1.990877 3.477977 141 V 2.009064 3.688815 142 V 2.025384 3.448578 143 V 2.048540 3.456554 144 V 2.050625 3.711131 145 V 2.072657 3.503224 146 V 2.101648 3.515278 147 V 2.118575 3.566245 148 V 2.124804 3.541701 149 V 2.188234 3.443892 150 V 2.198817 3.723324 151 V 2.202694 3.985333 152 V 2.236049 3.747478 153 V 2.251540 3.643372 154 V 2.306375 3.762366 155 V 2.350974 3.728528 156 V 2.371644 3.810961 157 V 2.385014 3.778536 158 V 2.406215 3.737926 159 V 2.428247 3.970039 160 V 2.437844 3.882864 161 V 2.447210 3.882392 162 V 2.473040 3.927490 163 V 2.534604 3.959073 164 V 2.574841 4.025824 165 V 2.608684 4.255600 166 V 2.661694 4.187915 167 V 2.666894 4.142315 168 V 2.697163 4.224066 169 V 2.697358 4.170115 170 V 2.731101 4.242115 171 V 2.774356 4.458658 172 V 2.786467 4.314553 173 V 2.823456 4.367678 174 V 2.871948 4.586272 175 V 2.895181 4.661655 176 V 2.913331 4.624306 177 V 2.998328 4.599577 178 V 3.151911 5.081271 179 V 3.997342 10.765537 180 V 4.171014 10.159075 181 V 4.184629 10.552263 182 V 4.264405 10.282811 183 V 4.281474 10.292291 184 V 4.416827 10.680877 185 V 4.428339 10.553570 186 V 4.557199 10.557390 187 V 4.564996 10.641571 188 V 4.709459 11.103203 189 V 5.028492 12.111905 Total kinetic energy from orbitals= 4.958038615285D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002728391 -0.001826234 -0.004838222 2 6 -0.012746554 0.007452667 0.002775186 3 1 0.006818680 -0.006245380 0.006242849 4 6 -0.012796766 -0.007447564 0.002834683 5 1 0.006813984 0.006241137 0.006231594 6 1 -0.000230655 0.008643439 -0.001006249 7 6 -0.003389296 -0.007556270 0.007580146 8 1 0.005292305 0.001215839 -0.002939360 9 1 -0.003993439 0.000775377 -0.004255049 10 6 -0.003368715 0.007545189 0.007600236 11 1 0.005284420 -0.001208740 -0.002941040 12 1 -0.004002989 -0.000773432 -0.004260875 13 6 -0.004543185 0.001291438 0.002545703 14 1 0.006958675 0.000406283 -0.003532229 15 6 0.002698949 0.001818792 -0.004851376 16 1 -0.000218352 -0.008625733 -0.001004403 17 6 -0.004555454 -0.001300480 0.002527993 18 1 0.006963124 -0.000397432 -0.003527938 19 8 -0.003206340 0.013070758 0.004436527 20 6 0.018865194 0.000006262 -0.023618008 21 1 0.001353268 -0.000009684 0.009524073 22 1 -0.007529135 -0.000007302 0.000019546 23 8 -0.003196110 -0.013068931 0.004456211 ------------------------------------------------------------------- Cartesian Forces: Max 0.023618008 RMS 0.006553329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013094513 RMS 0.003037654 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03938 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05168 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07766 0.07850 0.07850 0.08373 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10364 Eigenvalues --- 0.11509 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20781 0.23747 0.24149 Eigenvalues --- 0.25430 0.25786 0.27145 0.27712 0.27809 Eigenvalues --- 0.29936 0.32906 0.32909 0.32943 0.32945 Eigenvalues --- 0.33157 0.33158 0.33285 0.33288 0.33750 Eigenvalues --- 0.33786 0.36137 0.36214 0.36215 0.36260 Eigenvalues --- 0.39154 0.39355 0.50942 RFO step: Lambda=-7.82580995D-03 EMin= 3.62605343D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02388425 RMS(Int)= 0.00060826 Iteration 2 RMS(Cart)= 0.00054846 RMS(Int)= 0.00029718 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93614 -0.00190 0.00000 -0.00691 -0.00679 2.92935 R2 2.09218 -0.00864 0.00000 -0.02563 -0.02563 2.06654 R3 2.93045 -0.00016 0.00000 0.00120 0.00113 2.93157 R4 2.86809 0.00119 0.00000 0.00200 0.00196 2.87005 R5 2.09152 -0.00848 0.00000 -0.02514 -0.02514 2.06638 R6 2.94332 -0.00462 0.00000 -0.01541 -0.01523 2.92809 R7 2.93624 -0.00192 0.00000 -0.00697 -0.00685 2.92939 R8 2.72824 -0.00480 0.00000 -0.01173 -0.01177 2.71647 R9 2.09148 -0.00847 0.00000 -0.02511 -0.02511 2.06637 R10 2.72840 -0.00482 0.00000 -0.01178 -0.01183 2.71657 R11 2.08777 -0.00608 0.00000 -0.01793 -0.01793 2.06984 R12 2.08549 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R13 2.91805 0.00362 0.00000 0.01764 0.01740 2.93545 R14 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R15 2.08553 -0.00563 0.00000 -0.01653 -0.01653 2.06900 R16 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R17 2.03748 0.00605 0.00000 0.01637 0.01637 2.05384 R18 2.53611 -0.00452 0.00000 -0.01021 -0.01031 2.52579 R19 2.09212 -0.00862 0.00000 -0.02558 -0.02558 2.06654 R20 2.86808 0.00119 0.00000 0.00200 0.00195 2.87003 R21 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R22 2.71856 -0.01309 0.00000 -0.03322 -0.03308 2.68548 R23 2.07755 -0.00397 0.00000 -0.01151 -0.01151 2.06604 R24 2.07692 -0.00119 0.00000 -0.00344 -0.00344 2.07348 R25 2.71853 -0.01308 0.00000 -0.03316 -0.03302 2.68551 A1 1.92799 -0.00022 0.00000 -0.01017 -0.01021 1.91778 A2 1.90734 -0.00100 0.00000 -0.00719 -0.00721 1.90012 A3 1.84550 0.00091 0.00000 0.01525 0.01527 1.86077 A4 1.93127 -0.00011 0.00000 0.00328 0.00317 1.93444 A5 1.97463 -0.00101 0.00000 -0.01272 -0.01269 1.96194 A6 1.87391 0.00149 0.00000 0.01243 0.01246 1.88637 A7 1.99160 -0.00098 0.00000 -0.03050 -0.03163 1.95997 A8 1.95101 -0.00291 0.00000 -0.03701 -0.03842 1.91258 A9 1.81453 0.00220 0.00000 0.04220 0.04288 1.85741 A10 1.91449 0.00027 0.00000 -0.00340 -0.00354 1.91096 A11 1.83643 -0.00157 0.00000 -0.00054 -0.00071 1.83573 A12 1.95097 0.00336 0.00000 0.03602 0.03592 1.98689 A13 1.91452 0.00026 0.00000 -0.00342 -0.00356 1.91096 A14 1.95111 -0.00290 0.00000 -0.03700 -0.03841 1.91270 A15 1.95075 0.00337 0.00000 0.03611 0.03601 1.98676 A16 1.99169 -0.00099 0.00000 -0.03057 -0.03170 1.95998 A17 1.83632 -0.00156 0.00000 -0.00042 -0.00059 1.83573 A18 1.81462 0.00219 0.00000 0.04210 0.04277 1.85739 A19 1.90686 0.00013 0.00000 -0.00065 -0.00059 1.90627 A20 1.91157 -0.00081 0.00000 -0.01310 -0.01307 1.89851 A21 1.91980 -0.00144 0.00000 -0.01042 -0.01044 1.90936 A22 1.85908 -0.00024 0.00000 0.00180 0.00167 1.86075 A23 1.93617 0.00126 0.00000 0.01248 0.01239 1.94856 A24 1.92931 0.00113 0.00000 0.00994 0.00986 1.93917 A25 1.93618 0.00126 0.00000 0.01249 0.01239 1.94857 A26 1.92926 0.00113 0.00000 0.00997 0.00989 1.93915 A27 1.91980 -0.00144 0.00000 -0.01042 -0.01043 1.90937 A28 1.85904 -0.00024 0.00000 0.00180 0.00166 1.86071 A29 1.90695 0.00013 0.00000 -0.00069 -0.00063 1.90632 A30 1.91157 -0.00082 0.00000 -0.01311 -0.01307 1.89850 A31 2.07998 0.00512 0.00000 0.03293 0.03295 2.11293 A32 1.99982 -0.00017 0.00000 -0.00583 -0.00588 1.99394 A33 2.20327 -0.00493 0.00000 -0.02703 -0.02701 2.17627 A34 1.90739 -0.00100 0.00000 -0.00718 -0.00720 1.90019 A35 1.92785 -0.00021 0.00000 -0.01009 -0.01013 1.91773 A36 1.84547 0.00090 0.00000 0.01522 0.01524 1.86071 A37 1.93134 -0.00012 0.00000 0.00323 0.00312 1.93446 A38 1.87390 0.00149 0.00000 0.01244 0.01247 1.88636 A39 1.97468 -0.00101 0.00000 -0.01275 -0.01272 1.96196 A40 1.99980 -0.00017 0.00000 -0.00582 -0.00588 1.99393 A41 2.20325 -0.00493 0.00000 -0.02701 -0.02699 2.17626 A42 2.08002 0.00511 0.00000 0.03290 0.03292 2.11294 A43 1.91068 -0.00020 0.00000 -0.00805 -0.00779 1.90289 A44 1.87365 0.00157 0.00000 0.02205 0.02136 1.89500 A45 1.91193 0.00109 0.00000 0.00979 0.00964 1.92156 A46 1.87053 0.00352 0.00000 0.01816 0.01791 1.88843 A47 2.01663 -0.00805 0.00000 -0.07560 -0.07553 1.94110 A48 1.87348 0.00158 0.00000 0.02218 0.02149 1.89497 A49 1.91191 0.00110 0.00000 0.00989 0.00974 1.92165 A50 1.91063 -0.00020 0.00000 -0.00799 -0.00773 1.90290 D1 -3.11880 0.00130 0.00000 0.01222 0.01214 -3.10666 D2 -0.89139 -0.00201 0.00000 -0.05887 -0.05831 -0.94969 D3 1.13457 0.00104 0.00000 -0.00668 -0.00684 1.12773 D4 1.03568 0.00224 0.00000 0.01943 0.01934 1.05502 D5 -3.02010 -0.00107 0.00000 -0.05166 -0.05110 -3.07120 D6 -0.99414 0.00198 0.00000 0.00052 0.00037 -0.99377 D7 -0.97646 0.00051 0.00000 0.00048 0.00033 -0.97612 D8 1.25096 -0.00279 0.00000 -0.07061 -0.07011 1.18085 D9 -3.00627 0.00026 0.00000 -0.01842 -0.01864 -3.02491 D10 1.09040 -0.00047 0.00000 -0.00676 -0.00678 1.08361 D11 3.12058 -0.00115 0.00000 -0.01237 -0.01242 3.10815 D12 -1.03885 -0.00120 0.00000 -0.01518 -0.01510 -1.05394 D13 -1.03634 0.00053 0.00000 0.00857 0.00862 -1.02771 D14 0.99384 -0.00014 0.00000 0.00296 0.00298 0.99683 D15 3.11761 -0.00019 0.00000 0.00016 0.00031 3.11792 D16 3.08422 0.00087 0.00000 0.01403 0.01407 3.09829 D17 -1.16878 0.00019 0.00000 0.00842 0.00843 -1.16036 D18 0.95498 0.00015 0.00000 0.00562 0.00575 0.96073 D19 -2.12575 -0.00019 0.00000 0.00159 0.00182 -2.12393 D20 1.03111 -0.00087 0.00000 -0.00297 -0.00273 1.02837 D21 -0.01339 -0.00044 0.00000 -0.00823 -0.00813 -0.02152 D22 -3.13972 -0.00112 0.00000 -0.01279 -0.01268 3.13078 D23 2.12255 -0.00019 0.00000 -0.00349 -0.00359 2.11895 D24 -1.00379 -0.00086 0.00000 -0.00805 -0.00814 -1.01193 D25 2.20423 -0.00444 0.00000 -0.07600 -0.07567 2.12856 D26 -0.00035 0.00000 0.00000 0.00005 0.00005 -0.00030 D27 -1.97812 -0.00121 0.00000 -0.03525 -0.03508 -2.01321 D28 -0.00012 0.00000 0.00000 -0.00003 -0.00003 -0.00015 D29 -2.20470 0.00444 0.00000 0.07602 0.07569 -2.12901 D30 2.10071 0.00323 0.00000 0.04072 0.04056 2.14127 D31 -2.10126 -0.00323 0.00000 -0.04061 -0.04045 -2.14171 D32 1.97735 0.00121 0.00000 0.03544 0.03527 2.01262 D33 -0.00043 0.00000 0.00000 0.00014 0.00014 -0.00029 D34 3.02048 0.00106 0.00000 0.05159 0.05103 3.07151 D35 0.89174 0.00200 0.00000 0.05879 0.05823 0.94997 D36 -1.25057 0.00279 0.00000 0.07054 0.07004 -1.18053 D37 -1.03550 -0.00223 0.00000 -0.01937 -0.01929 -1.05479 D38 3.11894 -0.00129 0.00000 -0.01217 -0.01209 3.10685 D39 0.97662 -0.00050 0.00000 -0.00042 -0.00028 0.97635 D40 0.99456 -0.00199 0.00000 -0.00065 -0.00049 0.99406 D41 -1.13419 -0.00105 0.00000 0.00655 0.00671 -1.12748 D42 3.00669 -0.00027 0.00000 0.01830 0.01852 3.02520 D43 2.29568 -0.00108 0.00000 -0.01876 -0.01959 2.27609 D44 0.19679 -0.00028 0.00000 -0.00351 -0.00337 0.19341 D45 -1.88013 -0.00144 0.00000 -0.01829 -0.01835 -1.89848 D46 1.88069 0.00143 0.00000 0.01814 0.01821 1.89890 D47 -0.19608 0.00027 0.00000 0.00328 0.00315 -0.19293 D48 -2.29506 0.00107 0.00000 0.01861 0.01944 -2.27562 D49 2.11185 0.00002 0.00000 0.00039 0.00031 2.11216 D50 -2.11312 0.00123 0.00000 0.01674 0.01678 -2.09634 D51 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D52 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00008 D53 2.05833 0.00121 0.00000 0.01632 0.01643 2.07476 D54 -2.11174 -0.00003 0.00000 -0.00042 -0.00034 -2.11208 D55 -2.05818 -0.00121 0.00000 -0.01638 -0.01649 -2.07466 D56 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D57 2.11316 -0.00123 0.00000 -0.01676 -0.01679 2.09636 D58 1.03880 0.00119 0.00000 0.01517 0.01509 1.05388 D59 -3.11774 0.00019 0.00000 -0.00009 -0.00024 -3.11799 D60 -0.95502 -0.00015 0.00000 -0.00560 -0.00574 -0.96076 D61 -1.09050 0.00047 0.00000 0.00677 0.00679 -1.08372 D62 1.03614 -0.00053 0.00000 -0.00849 -0.00854 1.02760 D63 -3.08432 -0.00087 0.00000 -0.01400 -0.01404 -3.09836 D64 -3.12069 0.00115 0.00000 0.01241 0.01246 -3.10823 D65 -0.99405 0.00015 0.00000 -0.00285 -0.00287 -0.99692 D66 1.16868 -0.00019 0.00000 -0.00836 -0.00837 1.16031 D67 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D68 3.12526 0.00084 0.00000 0.00546 0.00525 3.13051 D69 -3.12515 -0.00084 0.00000 -0.00551 -0.00530 -3.13046 D70 0.00018 0.00000 0.00000 -0.00011 -0.00011 0.00008 D71 -1.03102 0.00086 0.00000 0.00287 0.00264 -1.02838 D72 2.12559 0.00019 0.00000 -0.00155 -0.00177 2.12383 D73 1.00392 0.00086 0.00000 0.00796 0.00805 1.01197 D74 -2.12265 0.00019 0.00000 0.00354 0.00365 -2.11901 D75 3.13997 0.00111 0.00000 0.01263 0.01252 -3.13070 D76 0.01340 0.00044 0.00000 0.00821 0.00812 0.02151 D77 2.33073 0.00479 0.00000 0.04375 0.04419 2.37492 D78 -1.75020 -0.00346 0.00000 -0.02912 -0.02924 -1.77944 D79 0.32270 0.00048 0.00000 -0.00151 -0.00133 0.32137 D80 -0.32299 -0.00048 0.00000 0.00159 0.00141 -0.32158 D81 -2.33113 -0.00478 0.00000 -0.04358 -0.04402 -2.37515 D82 1.74992 0.00345 0.00000 0.02914 0.02926 1.77918 Item Value Threshold Converged? Maximum Force 0.013095 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.134139 0.001800 NO RMS Displacement 0.023924 0.001200 NO Predicted change in Energy=-4.216050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793918 -1.291890 -0.025809 2 6 0 -0.431646 0.774904 -0.821385 3 1 0 -0.413143 1.190018 -1.832839 4 6 0 -0.431583 -0.774573 -0.821726 5 1 0 -0.413352 -1.189253 -1.833358 6 1 0 0.819959 -2.384833 -0.051989 7 6 0 0.697485 -0.777080 1.434419 8 1 0 -0.207688 -1.181288 1.900242 9 1 0 1.545406 -1.171435 2.003844 10 6 0 0.697364 0.776292 1.434869 11 1 0 -0.207836 1.180098 1.900993 12 1 0 1.545244 1.170434 2.004509 13 6 0 2.022013 -0.667957 -0.665445 14 1 0 2.819157 -1.286351 -1.069654 15 6 0 0.793711 1.291972 -0.025049 16 1 0 0.819512 2.384935 -0.050618 17 6 0 2.021914 0.668635 -0.665035 18 1 0 2.818936 1.287392 -1.068927 19 8 0 -1.696043 -1.151170 -0.250891 20 6 0 -2.312288 -0.000119 0.310210 21 1 0 -3.369437 -0.000185 0.031387 22 1 0 -2.189185 -0.000222 1.400519 23 8 0 -1.696260 1.151122 -0.250772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.531124 0.000000 3 H 3.298822 1.093481 0.000000 4 C 1.550146 1.549477 2.209595 0.000000 5 H 2.176068 2.209602 2.379272 1.093478 0.000000 6 H 1.093567 3.484598 4.179896 2.179860 2.474620 7 C 1.551321 2.961798 3.972147 2.522894 3.475949 8 H 2.173734 3.359181 4.427324 2.761277 3.739269 9 H 2.167657 3.959658 4.912486 3.471287 4.308268 10 C 2.533827 2.522964 3.475962 2.961743 3.972199 11 H 3.290410 2.761452 3.739486 3.359166 4.427352 12 H 3.278677 3.471342 4.308238 3.959609 4.912581 13 C 1.518764 2.850721 3.277937 2.460879 2.750777 14 H 2.278428 3.857217 4.142779 3.300105 3.322918 15 C 2.583862 1.550165 2.176005 2.531136 3.299009 16 H 3.676998 2.179834 2.474586 3.484586 4.180064 17 C 2.400051 2.460832 2.750475 2.850798 3.278299 18 H 3.441147 3.300030 3.322556 3.857290 4.143164 19 O 2.504071 2.373589 3.103152 1.437545 2.037388 20 C 3.380842 2.327656 3.100941 2.327683 3.100788 21 H 4.359506 3.155725 3.692099 3.155703 3.691828 22 H 3.549890 2.937111 3.876287 2.937202 3.876254 23 O 3.495698 1.437494 2.037361 2.373541 3.102868 6 7 8 9 10 6 H 0.000000 7 C 2.193007 0.000000 8 H 2.513123 1.095314 0.000000 9 H 2.495007 1.094866 1.756180 0.000000 10 C 3.495496 1.553372 2.206312 2.199216 0.000000 11 H 4.192760 2.206319 2.361386 2.934986 1.095317 12 H 4.170749 2.199206 2.935002 2.341870 1.094869 13 C 2.183787 2.485098 3.437706 2.757853 2.872606 14 H 2.497819 3.321330 4.241828 3.328969 3.876743 15 C 3.676998 2.533828 3.290374 3.278693 1.551312 16 H 4.769768 3.495506 4.192725 4.170793 2.193017 17 C 3.338291 2.872614 3.869624 3.276559 2.485080 18 H 4.302942 3.876770 4.906200 4.136380 3.321338 19 O 2.809226 2.951134 2.616005 3.948574 3.505038 20 C 3.953355 3.305488 2.890104 4.372891 3.305401 21 H 4.821258 4.371718 3.858015 5.423845 4.371676 22 H 4.105009 2.989569 2.360290 3.960166 2.989368 23 O 4.344405 3.505402 3.504688 4.581044 2.951494 11 12 13 14 15 11 H 0.000000 12 H 1.756160 0.000000 13 C 3.869643 3.276530 0.000000 14 H 4.906200 4.136318 1.086846 0.000000 15 C 2.173764 2.167644 2.400032 3.441130 0.000000 16 H 2.513139 2.495045 3.338288 4.302947 1.093567 17 C 3.437715 2.757805 1.336591 2.149716 1.518754 18 H 4.241849 3.328961 2.149715 2.573743 2.278429 19 O 3.504308 4.580678 3.772173 4.590825 3.495543 20 C 2.890021 4.372802 4.492669 5.467187 3.380699 21 H 3.858007 5.423804 5.477155 6.416011 4.359433 22 H 2.359952 3.959949 4.737960 5.730564 3.549603 23 O 2.616551 3.948925 4.160115 5.196232 2.504145 16 17 18 19 20 16 H 0.000000 17 C 2.183796 0.000000 18 H 2.497848 1.086845 0.000000 19 O 4.344210 4.160097 5.196230 0.000000 20 C 3.953082 4.492621 5.467098 1.421094 0.000000 21 H 4.821081 5.477133 6.415957 2.050534 1.093301 22 H 4.104514 4.737852 5.730392 2.072444 1.097236 23 O 2.809175 3.772165 4.590745 2.302292 1.421108 21 22 23 21 H 0.000000 22 H 1.807627 0.000000 23 O 2.050523 2.072517 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799556 -1.291915 -0.028871 2 6 0 -0.425945 0.774917 -0.824448 3 1 0 -0.407430 1.190030 -1.835902 4 6 0 -0.425930 -0.774561 -0.824788 5 1 0 -0.407711 -1.189241 -1.836421 6 1 0 0.825563 -2.384859 -0.055051 7 6 0 0.703139 -0.777101 1.431357 8 1 0 -0.202047 -1.181282 1.897180 9 1 0 1.551047 -1.171483 2.000782 10 6 0 0.703065 0.776270 1.431807 11 1 0 -0.202123 1.180104 1.897931 12 1 0 1.550956 1.170386 2.001447 13 6 0 2.027670 -0.668019 -0.668507 14 1 0 2.824795 -1.286437 -1.072716 15 6 0 0.799427 1.291947 -0.028111 16 1 0 0.825262 2.384910 -0.053681 17 6 0 2.027612 0.668573 -0.668098 18 1 0 2.824652 1.287306 -1.071990 19 8 0 -1.690401 -1.151119 -0.253953 20 6 0 -2.306611 -0.000050 0.307148 21 1 0 -3.363760 -0.000084 0.028325 22 1 0 -2.183508 -0.000156 1.397456 23 8 0 -1.690548 1.151173 -0.253834 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131265 1.1749549 1.0760913 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8577391599 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\exo opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000142 0.000017 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4260488 trying DSYEV. 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) = -500.584501620 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000837586 -0.000367401 -0.001049906 2 6 -0.004564730 0.002778147 0.001408108 3 1 0.000660368 -0.000471050 -0.000634855 4 6 -0.004581443 -0.002789221 0.001418448 5 1 0.000666695 0.000469722 -0.000636779 6 1 -0.000149060 -0.000326342 0.000209889 7 6 0.000468351 -0.000847074 0.001456628 8 1 -0.000185499 0.000445485 -0.000570676 9 1 0.000097046 0.000523362 0.000122757 10 6 0.000471149 0.000846240 0.001463175 11 1 -0.000187152 -0.000445384 -0.000573936 12 1 0.000096200 -0.000523107 0.000121439 13 6 -0.002333173 -0.003878433 0.000508396 14 1 0.000592601 0.000882418 -0.000155029 15 6 0.000826290 0.000370256 -0.001053929 16 1 -0.000145573 0.000326604 0.000212043 17 6 -0.002333212 0.003875346 0.000505882 18 1 0.000594121 -0.000881776 -0.000152713 19 8 0.002396342 0.005045702 0.000432225 20 6 0.008427664 0.000002418 -0.007966739 21 1 -0.002144528 0.000000901 0.001962535 22 1 -0.001888572 0.000004945 0.002518126 23 8 0.002378528 -0.005041758 0.000454911 ------------------------------------------------------------------- Cartesian Forces: Max 0.008427664 RMS 0.002202816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005108952 RMS 0.000930913 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= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6773D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01261 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04477 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08429 0.08832 0.09160 0.10047 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15549 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23701 0.24191 Eigenvalues --- 0.25245 0.25775 0.27139 0.27759 0.27795 Eigenvalues --- 0.29959 0.32053 0.32907 0.32926 0.32944 Eigenvalues --- 0.33109 0.33157 0.33249 0.33287 0.33751 Eigenvalues --- 0.34373 0.35003 0.36134 0.36215 0.36265 Eigenvalues --- 0.39356 0.39459 0.51661 RFO step: Lambda=-5.92948987D-04 EMin= 3.65450654D-03 Quartic linear search produced a step of 0.10655. Iteration 1 RMS(Cart)= 0.00897204 RMS(Int)= 0.00009074 Iteration 2 RMS(Cart)= 0.00007479 RMS(Int)= 0.00004038 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92935 -0.00014 -0.00072 -0.00007 -0.00078 2.92857 R2 2.06654 0.00032 -0.00273 0.00187 -0.00086 2.06568 R3 2.93157 0.00115 0.00012 0.00434 0.00445 2.93602 R4 2.87005 -0.00170 0.00021 -0.00625 -0.00604 2.86401 R5 2.06638 0.00042 -0.00268 0.00220 -0.00048 2.06590 R6 2.92809 0.00058 -0.00162 0.00644 0.00481 2.93290 R7 2.92939 -0.00014 -0.00073 -0.00009 -0.00080 2.92858 R8 2.71647 -0.00509 -0.00125 -0.01354 -0.01480 2.70167 R9 2.06637 0.00042 -0.00267 0.00220 -0.00047 2.06590 R10 2.71657 -0.00511 -0.00126 -0.01359 -0.01486 2.70170 R11 2.06984 -0.00025 -0.00191 -0.00028 -0.00219 2.06765 R12 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R13 2.93545 0.00055 0.00185 0.00091 0.00273 2.93817 R14 2.06985 -0.00025 -0.00191 -0.00028 -0.00219 2.06766 R15 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R16 2.93155 0.00115 0.00012 0.00434 0.00445 2.93600 R17 2.05384 -0.00001 0.00174 -0.00054 0.00121 2.05505 R18 2.52579 0.00265 -0.00110 0.00541 0.00430 2.53009 R19 2.06654 0.00032 -0.00273 0.00187 -0.00086 2.06569 R20 2.87003 -0.00170 0.00021 -0.00623 -0.00602 2.86401 R21 2.05384 -0.00001 0.00174 -0.00054 0.00121 2.05505 R22 2.68548 -0.00401 -0.00352 -0.01164 -0.01513 2.67035 R23 2.06604 0.00157 -0.00123 0.00551 0.00428 2.07032 R24 2.07348 0.00229 -0.00037 0.00760 0.00723 2.08070 R25 2.68551 -0.00403 -0.00352 -0.01168 -0.01516 2.67034 A1 1.91778 0.00023 -0.00109 0.00236 0.00127 1.91905 A2 1.90012 0.00006 -0.00077 0.00002 -0.00074 1.89938 A3 1.86077 -0.00064 0.00163 -0.00656 -0.00494 1.85583 A4 1.93444 -0.00006 0.00034 -0.00008 0.00023 1.93467 A5 1.96194 0.00033 -0.00135 0.00452 0.00317 1.96511 A6 1.88637 0.00005 0.00133 -0.00062 0.00071 1.88708 A7 1.95997 -0.00020 -0.00337 -0.00302 -0.00650 1.95347 A8 1.91258 0.00003 -0.00409 0.00252 -0.00174 1.91084 A9 1.85741 0.00069 0.00457 0.00825 0.01290 1.87031 A10 1.91096 0.00027 -0.00038 0.00170 0.00131 1.91227 A11 1.83573 -0.00052 -0.00008 -0.00252 -0.00263 1.83309 A12 1.98689 -0.00028 0.00383 -0.00725 -0.00342 1.98346 A13 1.91096 0.00027 -0.00038 0.00171 0.00132 1.91227 A14 1.91270 0.00002 -0.00409 0.00247 -0.00179 1.91091 A15 1.98676 -0.00028 0.00384 -0.00720 -0.00337 1.98339 A16 1.95998 -0.00020 -0.00338 -0.00302 -0.00651 1.95347 A17 1.83573 -0.00053 -0.00006 -0.00255 -0.00265 1.83308 A18 1.85739 0.00069 0.00456 0.00828 0.01293 1.87032 A19 1.90627 -0.00025 -0.00006 -0.00452 -0.00458 1.90169 A20 1.89851 0.00036 -0.00139 0.00607 0.00468 1.90319 A21 1.90936 0.00012 -0.00111 0.00218 0.00106 1.91042 A22 1.86075 0.00028 0.00018 0.00472 0.00489 1.86563 A23 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A24 1.93917 -0.00030 0.00105 -0.00282 -0.00179 1.93738 A25 1.94857 -0.00018 0.00132 -0.00539 -0.00409 1.94448 A26 1.93915 -0.00030 0.00105 -0.00281 -0.00177 1.93738 A27 1.90937 0.00012 -0.00111 0.00217 0.00105 1.91042 A28 1.86071 0.00028 0.00018 0.00474 0.00491 1.86561 A29 1.90632 -0.00025 -0.00007 -0.00455 -0.00461 1.90171 A30 1.89850 0.00036 -0.00139 0.00607 0.00469 1.90318 A31 2.11293 0.00103 0.00351 0.00499 0.00850 2.12142 A32 1.99394 0.00013 -0.00063 0.00296 0.00233 1.99627 A33 2.17627 -0.00116 -0.00288 -0.00801 -0.01090 2.16537 A34 1.90019 0.00007 -0.00077 -0.00001 -0.00078 1.89942 A35 1.91773 0.00024 -0.00108 0.00239 0.00131 1.91903 A36 1.86071 -0.00064 0.00162 -0.00653 -0.00491 1.85580 A37 1.93446 -0.00006 0.00033 -0.00010 0.00021 1.93467 A38 1.88636 0.00005 0.00133 -0.00062 0.00071 1.88708 A39 1.96196 0.00033 -0.00135 0.00450 0.00316 1.96512 A40 1.99393 0.00013 -0.00063 0.00297 0.00234 1.99627 A41 2.17626 -0.00116 -0.00288 -0.00802 -0.01090 2.16537 A42 2.11294 0.00103 0.00351 0.00498 0.00849 2.12143 A43 1.90289 -0.00003 -0.00083 -0.00116 -0.00196 1.90093 A44 1.89500 0.00031 0.00228 0.00487 0.00700 1.90200 A45 1.92156 0.00034 0.00103 0.00511 0.00608 1.92764 A46 1.88843 0.00107 0.00191 0.00315 0.00498 1.89342 A47 1.94110 -0.00226 -0.00805 -0.02234 -0.03037 1.91074 A48 1.89497 0.00030 0.00229 0.00484 0.00698 1.90196 A49 1.92165 0.00033 0.00104 0.00503 0.00601 1.92766 A50 1.90290 -0.00003 -0.00082 -0.00119 -0.00197 1.90092 D1 -3.10666 -0.00023 0.00129 -0.00234 -0.00107 -3.10773 D2 -0.94969 -0.00029 -0.00621 -0.00336 -0.00951 -0.95920 D3 1.12773 0.00043 -0.00073 0.00422 0.00349 1.13122 D4 1.05502 -0.00034 0.00206 -0.00372 -0.00167 1.05335 D5 -3.07120 -0.00039 -0.00544 -0.00474 -0.01011 -3.08131 D6 -0.99377 0.00032 0.00004 0.00285 0.00289 -0.99089 D7 -0.97612 -0.00008 0.00004 0.00046 0.00048 -0.97565 D8 1.18085 -0.00014 -0.00747 -0.00055 -0.00796 1.17288 D9 -3.02491 0.00057 -0.00199 0.00703 0.00503 -3.01988 D10 1.08361 0.00012 -0.00072 -0.00477 -0.00549 1.07812 D11 3.10815 0.00051 -0.00132 0.00174 0.00041 3.10856 D12 -1.05394 0.00043 -0.00161 0.00339 0.00179 -1.05215 D13 -1.02771 -0.00018 0.00092 -0.00765 -0.00672 -1.03444 D14 0.99683 0.00022 0.00032 -0.00114 -0.00083 0.99600 D15 3.11792 0.00014 0.00003 0.00051 0.00056 3.11847 D16 3.09829 -0.00058 0.00150 -0.01282 -0.01132 3.08697 D17 -1.16036 -0.00019 0.00090 -0.00631 -0.00542 -1.16578 D18 0.96073 -0.00027 0.00061 -0.00466 -0.00404 0.95669 D19 -2.12393 -0.00013 0.00019 -0.00553 -0.00532 -2.12925 D20 1.02837 0.00004 -0.00029 0.00063 0.00038 1.02875 D21 -0.02152 -0.00006 -0.00087 -0.00426 -0.00513 -0.02665 D22 3.13078 0.00010 -0.00135 0.00190 0.00057 3.13135 D23 2.11895 0.00011 -0.00038 -0.00185 -0.00226 2.11669 D24 -1.01193 0.00027 -0.00087 0.00431 0.00343 -1.00849 D25 2.12856 0.00008 -0.00806 0.00245 -0.00557 2.12299 D26 -0.00030 0.00000 0.00001 0.00013 0.00014 -0.00016 D27 -2.01321 -0.00041 -0.00374 -0.00673 -0.01045 -2.02366 D28 -0.00015 0.00000 0.00000 0.00008 0.00007 -0.00007 D29 -2.12901 -0.00008 0.00806 -0.00224 0.00578 -2.12323 D30 2.14127 -0.00050 0.00432 -0.00911 -0.00480 2.13647 D31 -2.14171 0.00050 -0.00431 0.00929 0.00500 -2.13670 D32 2.01262 0.00042 0.00376 0.00698 0.01071 2.02333 D33 -0.00029 0.00000 0.00001 0.00011 0.00013 -0.00016 D34 3.07151 0.00039 0.00544 0.00458 0.00995 3.08146 D35 0.94997 0.00028 0.00620 0.00323 0.00937 0.95934 D36 -1.18053 0.00014 0.00746 0.00040 0.00781 -1.17273 D37 -1.05479 0.00034 -0.00206 0.00360 0.00155 -1.05324 D38 3.10685 0.00023 -0.00129 0.00224 0.00097 3.10782 D39 0.97635 0.00008 -0.00003 -0.00059 -0.00059 0.97575 D40 0.99406 -0.00032 -0.00005 -0.00296 -0.00302 0.99105 D41 -1.12748 -0.00043 0.00071 -0.00432 -0.00360 -1.13108 D42 3.02520 -0.00057 0.00197 -0.00715 -0.00516 3.02004 D43 2.27609 -0.00018 -0.00209 0.00567 0.00347 2.27956 D44 0.19341 -0.00002 -0.00036 0.00644 0.00607 0.19949 D45 -1.89848 0.00016 -0.00196 0.01012 0.00813 -1.89035 D46 1.89890 -0.00016 0.00194 -0.01029 -0.00832 1.89059 D47 -0.19293 0.00002 0.00034 -0.00662 -0.00628 -0.19922 D48 -2.27562 0.00018 0.00207 -0.00585 -0.00367 -2.27929 D49 2.11216 -0.00036 0.00003 -0.00776 -0.00773 2.10443 D50 -2.09634 -0.00033 0.00179 -0.00720 -0.00541 -2.10175 D51 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D52 0.00008 0.00000 0.00000 -0.00005 -0.00006 0.00002 D53 2.07476 0.00003 0.00175 0.00050 0.00226 2.07702 D54 -2.11208 0.00036 -0.00004 0.00769 0.00766 -2.10442 D55 -2.07466 -0.00003 -0.00176 -0.00058 -0.00234 -2.07701 D56 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D57 2.09636 0.00033 -0.00179 0.00717 0.00538 2.10174 D58 1.05388 -0.00043 0.00161 -0.00334 -0.00175 1.05214 D59 -3.11799 -0.00014 -0.00003 -0.00046 -0.00050 -3.11848 D60 -0.96076 0.00027 -0.00061 0.00469 0.00407 -0.95669 D61 -1.08372 -0.00012 0.00072 0.00485 0.00557 -1.07815 D62 1.02760 0.00018 -0.00091 0.00773 0.00682 1.03442 D63 -3.09836 0.00058 -0.00150 0.01288 0.01138 -3.08698 D64 -3.10823 -0.00051 0.00133 -0.00167 -0.00034 -3.10857 D65 -0.99692 -0.00021 -0.00031 0.00121 0.00091 -0.99601 D66 1.16031 0.00019 -0.00089 0.00636 0.00548 1.16578 D67 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 D68 3.13051 -0.00015 0.00056 -0.00637 -0.00579 3.12472 D69 -3.13046 0.00015 -0.00057 0.00633 0.00574 -3.12472 D70 0.00008 0.00000 -0.00001 -0.00005 -0.00007 0.00001 D71 -1.02838 -0.00004 0.00028 -0.00062 -0.00038 -1.02876 D72 2.12383 0.00013 -0.00019 0.00560 0.00540 2.12922 D73 1.01197 -0.00027 0.00086 -0.00432 -0.00346 1.00851 D74 -2.11901 -0.00011 0.00039 0.00190 0.00232 -2.11669 D75 -3.13070 -0.00010 0.00133 -0.00195 -0.00063 -3.13133 D76 0.02151 0.00006 0.00086 0.00427 0.00515 0.02666 D77 2.37492 0.00137 0.00471 0.02226 0.02706 2.40198 D78 -1.77944 -0.00101 -0.00312 0.00099 -0.00216 -1.78161 D79 0.32137 0.00025 -0.00014 0.01211 0.01201 0.33339 D80 -0.32158 -0.00025 0.00015 -0.01203 -0.01192 -0.33350 D81 -2.37515 -0.00137 -0.00469 -0.02219 -0.02698 -2.40212 D82 1.77918 0.00102 0.00312 -0.00086 0.00230 1.78149 Item Value Threshold Converged? Maximum Force 0.005109 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059753 0.001800 NO RMS Displacement 0.008987 0.001200 NO Predicted change in Energy=-3.415885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790858 -1.294942 -0.027099 2 6 0 -0.431892 0.776188 -0.825023 3 1 0 -0.405227 1.184649 -1.838724 4 6 0 -0.431809 -0.775836 -0.825402 5 1 0 -0.405268 -1.183801 -1.839309 6 1 0 0.816305 -2.387465 -0.052335 7 6 0 0.691552 -0.777780 1.434606 8 1 0 -0.218536 -1.177396 1.892009 9 1 0 1.535314 -1.170037 2.010195 10 6 0 0.691434 0.777034 1.435038 11 1 0 -0.218709 1.176261 1.892681 12 1 0 1.535133 1.169103 2.010848 13 6 0 2.014179 -0.669123 -0.666457 14 1 0 2.819503 -1.278111 -1.070446 15 6 0 0.790669 1.295025 -0.026370 16 1 0 0.815941 2.387569 -0.050998 17 6 0 2.014085 0.669746 -0.666073 18 1 0 2.819322 1.279075 -1.069723 19 8 0 -1.688857 -1.146740 -0.254223 20 6 0 -2.291557 -0.000159 0.310509 21 1 0 -3.358802 -0.000182 0.063007 22 1 0 -2.168427 -0.000321 1.404664 23 8 0 -1.689052 1.146690 -0.253878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.534044 0.000000 3 H 3.295599 1.093225 0.000000 4 C 1.549734 1.552025 2.207041 0.000000 5 H 2.174206 2.207044 2.368451 1.093228 0.000000 6 H 1.093111 3.487656 4.176521 2.180085 2.476756 7 C 1.553673 2.963590 3.970987 2.523803 3.476548 8 H 2.171560 3.353248 4.419557 2.755188 3.735993 9 H 2.172644 3.961837 4.911662 3.473554 4.311000 10 C 2.537877 2.523834 3.476541 2.963558 3.971018 11 H 3.288104 2.755254 3.736074 3.353219 4.419553 12 H 3.283092 3.473576 4.310968 3.961813 4.911723 13 C 1.515567 2.845581 3.265610 2.453469 2.737553 14 H 2.281284 3.853823 4.129688 3.298994 3.316503 15 C 2.589967 1.549740 2.174162 2.534043 3.295693 16 H 3.682674 2.180080 2.476738 3.487652 4.176613 17 C 2.400952 2.453446 2.737391 2.845610 3.265790 18 H 3.439083 3.298964 3.316323 3.853856 4.129891 19 O 2.494501 2.367156 3.097374 1.429680 2.039969 20 C 3.360316 2.313116 3.095354 2.313143 3.095289 21 H 4.347896 3.155654 3.707291 3.155661 3.707172 22 H 3.533180 2.930875 3.877189 2.930949 3.877205 23 O 3.487542 1.429661 2.039947 2.367151 3.097238 6 7 8 9 10 6 H 0.000000 7 C 2.194913 0.000000 8 H 2.513093 1.094153 0.000000 9 H 2.500627 1.094122 1.757843 0.000000 10 C 3.498847 1.554814 2.203784 2.198642 0.000000 11 H 4.189808 2.203789 2.353657 2.931812 1.094157 12 H 4.174041 2.198644 2.931814 2.339140 1.094122 13 C 2.182830 2.485078 3.433527 2.764904 2.873553 14 H 2.505997 3.324724 4.244522 3.339337 3.876823 15 C 3.682671 2.537872 3.288091 3.283082 1.553666 16 H 4.775035 3.498846 4.189797 4.174036 2.194910 17 C 3.340343 2.873548 3.865271 3.282748 2.485073 18 H 4.300078 3.876818 4.902519 4.139169 3.324723 19 O 2.802854 2.941874 2.601749 3.939976 3.495755 20 C 3.935694 3.281346 2.860847 4.347699 3.281285 21 H 4.810815 4.346413 3.819993 5.395597 4.346371 22 H 4.090224 2.963920 2.329181 3.930980 2.963783 23 O 4.336783 3.495975 3.488356 4.570535 2.942074 11 12 13 14 15 11 H 0.000000 12 H 1.757833 0.000000 13 C 3.865284 3.282762 0.000000 14 H 4.902530 4.139183 1.087484 0.000000 15 C 2.171568 2.172634 2.400951 3.439083 0.000000 16 H 2.513097 2.500621 3.340349 4.300087 1.093114 17 C 3.433534 2.764898 1.338869 2.146243 1.515567 18 H 4.244532 3.339335 2.146242 2.557186 2.281288 19 O 3.488104 4.570316 3.756399 4.583535 3.487433 20 C 2.860758 4.347630 4.465573 5.446388 3.360225 21 H 3.819936 5.395545 5.463380 6.410091 4.347834 22 H 2.328929 3.930823 4.714980 5.713000 3.532992 23 O 2.602019 3.940159 4.145035 5.183967 2.494550 16 17 18 19 20 16 H 0.000000 17 C 2.182839 0.000000 18 H 2.506013 1.087484 0.000000 19 O 4.336664 4.145000 5.183947 0.000000 20 C 3.935541 4.465540 5.446336 1.413088 0.000000 21 H 4.810699 5.463358 6.410054 2.050352 1.095567 22 H 4.089918 4.714908 5.712888 2.072721 1.101061 23 O 2.802843 3.756409 4.583511 2.293430 1.413085 21 22 23 21 H 0.000000 22 H 1.793609 0.000000 23 O 2.050316 2.072727 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796106 -1.294972 -0.027912 2 6 0 -0.425746 0.776085 -0.827398 3 1 0 -0.398019 1.184399 -1.841130 4 6 0 -0.425717 -0.775939 -0.827553 5 1 0 -0.398141 -1.184051 -1.841373 6 1 0 0.821541 -2.387500 -0.052963 7 6 0 0.695307 -0.777596 1.433615 8 1 0 -0.215268 -1.177114 1.890135 9 1 0 1.538459 -1.169799 2.010133 10 6 0 0.695242 0.777219 1.433824 11 1 0 -0.215360 1.176543 1.890468 12 1 0 1.538359 1.169341 2.010449 13 6 0 2.020109 -0.669288 -0.666094 14 1 0 2.825830 -1.278362 -1.069162 15 6 0 0.796007 1.294995 -0.027556 16 1 0 0.821342 2.387535 -0.052316 17 6 0 2.020062 0.669581 -0.665904 18 1 0 2.825737 1.278824 -1.068809 19 8 0 -1.683368 -1.146717 -0.257621 20 6 0 -2.286612 -0.000034 0.306323 21 1 0 -3.353600 -0.000055 0.057717 22 1 0 -2.164613 -0.000042 1.400604 23 8 0 -1.683483 1.146713 -0.257607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115616 1.1830374 1.0837547 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 677.1237983950 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\exo opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 0.000683 0.000003 Ang= 0.08 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) = -500.584850507 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.001112565 0.000596805 -0.000409007 2 6 -0.000800338 0.001266399 0.000972151 3 1 -0.000140383 0.000281054 -0.000623852 4 6 -0.000810826 -0.001267334 0.000978907 5 1 -0.000137329 -0.000281583 -0.000622242 6 1 -0.000149267 -0.000605054 0.000172218 7 6 0.000144572 0.000262328 -0.000118233 8 1 -0.000333642 -0.000114862 0.000194710 9 1 0.000317914 0.000007194 0.000061653 10 6 0.000143091 -0.000262391 -0.000115904 11 1 -0.000333032 0.000114182 0.000193247 12 1 0.000318428 -0.000007781 0.000062006 13 6 0.000025795 -0.001071818 0.000234968 14 1 -0.000188636 0.000434920 0.000045369 15 6 0.001109870 -0.000593670 -0.000410965 16 1 -0.000148163 0.000603369 0.000172319 17 6 0.000026776 0.001072307 0.000235201 18 1 -0.000188877 -0.000434729 0.000045629 19 8 0.000552211 0.001251302 -0.000661447 20 6 -0.000279829 0.000001422 -0.000581244 21 1 -0.000831698 -0.000002360 0.000007925 22 1 0.000037765 -0.000000830 0.000822087 23 8 0.000553034 -0.001248869 -0.000655496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267334 RMS 0.000561128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000836488 RMS 0.000281995 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= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 8.4853D-01 2.5509D-01 Trust test= 1.02D+00 RLast= 8.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01128 0.01279 0.01609 Eigenvalues --- 0.01831 0.01970 0.02800 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04930 0.04972 Eigenvalues --- 0.05200 0.05205 0.05546 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08457 0.08763 0.08871 0.10195 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14974 0.15985 Eigenvalues --- 0.16309 0.19024 0.20789 0.23678 0.24185 Eigenvalues --- 0.25474 0.25785 0.27280 0.27766 0.27807 Eigenvalues --- 0.30070 0.32620 0.32907 0.32942 0.32944 Eigenvalues --- 0.33112 0.33157 0.33253 0.33287 0.33746 Eigenvalues --- 0.34292 0.35728 0.36097 0.36215 0.36757 Eigenvalues --- 0.38181 0.39336 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.64084156D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02812 -0.02812 Iteration 1 RMS(Cart)= 0.00484949 RMS(Int)= 0.00000773 Iteration 2 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R2 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R3 2.93602 0.00016 0.00013 0.00072 0.00085 2.93686 R4 2.86401 -0.00029 -0.00017 -0.00111 -0.00128 2.86273 R5 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06775 R6 2.93290 0.00083 0.00014 0.00306 0.00320 2.93610 R7 2.92858 0.00083 -0.00002 0.00295 0.00293 2.93151 R8 2.70167 -0.00041 -0.00042 -0.00193 -0.00235 2.69932 R9 2.06590 0.00068 -0.00001 0.00187 0.00185 2.06775 R10 2.70170 -0.00042 -0.00042 -0.00195 -0.00237 2.69934 R11 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R12 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R13 2.93817 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R14 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06857 R15 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R16 2.93600 0.00016 0.00013 0.00073 0.00085 2.93686 R17 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R18 2.53009 0.00053 0.00012 0.00129 0.00141 2.53150 R19 2.06569 0.00060 -0.00002 0.00159 0.00156 2.06725 R20 2.86401 -0.00029 -0.00017 -0.00111 -0.00128 2.86273 R21 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R22 2.67035 -0.00015 -0.00043 -0.00139 -0.00182 2.66853 R23 2.07032 0.00081 0.00012 0.00256 0.00268 2.07301 R24 2.08070 0.00082 0.00020 0.00281 0.00301 2.08372 R25 2.67034 -0.00015 -0.00043 -0.00139 -0.00181 2.66853 A1 1.91905 -0.00010 0.00004 -0.00031 -0.00028 1.91877 A2 1.89938 0.00022 -0.00002 0.00141 0.00139 1.90077 A3 1.85583 0.00005 -0.00014 0.00009 -0.00005 1.85578 A4 1.93467 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A5 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A6 1.88708 -0.00026 0.00002 -0.00168 -0.00166 1.88541 A7 1.95347 0.00017 -0.00018 -0.00117 -0.00136 1.95211 A8 1.91084 -0.00011 -0.00005 -0.00086 -0.00091 1.90993 A9 1.87031 -0.00020 0.00036 -0.00150 -0.00114 1.86917 A10 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91181 A11 1.83309 -0.00041 -0.00007 -0.00172 -0.00180 1.83129 A12 1.98346 0.00070 -0.00010 0.00575 0.00565 1.98912 A13 1.91227 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A14 1.91091 -0.00011 -0.00005 -0.00090 -0.00095 1.90996 A15 1.98339 0.00070 -0.00009 0.00578 0.00568 1.98908 A16 1.95347 0.00017 -0.00018 -0.00118 -0.00137 1.95210 A17 1.83308 -0.00040 -0.00007 -0.00171 -0.00178 1.83130 A18 1.87032 -0.00020 0.00036 -0.00150 -0.00114 1.86918 A19 1.90169 0.00002 -0.00013 0.00080 0.00068 1.90237 A20 1.90319 -0.00006 0.00013 -0.00096 -0.00083 1.90236 A21 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A22 1.86563 0.00006 0.00014 0.00103 0.00116 1.86680 A23 1.94448 -0.00007 -0.00011 0.00031 0.00020 1.94468 A24 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93579 A25 1.94448 -0.00007 -0.00011 0.00031 0.00019 1.94468 A26 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A27 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A28 1.86561 0.00006 0.00014 0.00103 0.00117 1.86679 A29 1.90171 0.00002 -0.00013 0.00079 0.00066 1.90237 A30 1.90318 -0.00006 0.00013 -0.00096 -0.00082 1.90236 A31 2.12142 0.00024 0.00024 0.00224 0.00247 2.12390 A32 1.99627 0.00005 0.00007 0.00038 0.00044 1.99671 A33 2.16537 -0.00029 -0.00031 -0.00259 -0.00290 2.16247 A34 1.89942 0.00022 -0.00002 0.00139 0.00137 1.90079 A35 1.91903 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A36 1.85580 0.00005 -0.00014 0.00010 -0.00003 1.85577 A37 1.93467 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A38 1.88708 -0.00026 0.00002 -0.00168 -0.00166 1.88541 A39 1.96512 0.00014 0.00009 0.00200 0.00208 1.96720 A40 1.99627 0.00005 0.00007 0.00038 0.00044 1.99671 A41 2.16537 -0.00029 -0.00031 -0.00259 -0.00290 2.16247 A42 2.12143 0.00024 0.00024 0.00223 0.00247 2.12390 A43 1.90093 0.00084 -0.00006 0.00364 0.00359 1.90452 A44 1.90200 0.00033 0.00020 0.00257 0.00276 1.90477 A45 1.92764 0.00015 0.00017 0.00035 0.00052 1.92817 A46 1.89342 -0.00081 0.00014 -0.00298 -0.00284 1.89058 A47 1.91074 -0.00014 -0.00085 -0.00283 -0.00368 1.90706 A48 1.90196 0.00033 0.00020 0.00260 0.00280 1.90475 A49 1.92766 0.00015 0.00017 0.00036 0.00053 1.92819 A50 1.90092 0.00084 -0.00006 0.00366 0.00360 1.90452 D1 -3.10773 -0.00013 -0.00003 -0.00210 -0.00213 -3.10986 D2 -0.95920 -0.00009 -0.00027 -0.00449 -0.00475 -0.96395 D3 1.13122 0.00004 0.00010 -0.00323 -0.00313 1.12809 D4 1.05335 -0.00015 -0.00005 -0.00102 -0.00107 1.05228 D5 -3.08131 -0.00011 -0.00028 -0.00341 -0.00369 -3.08500 D6 -0.99089 0.00002 0.00008 -0.00215 -0.00207 -0.99296 D7 -0.97565 0.00001 0.00001 0.00019 0.00021 -0.97544 D8 1.17288 0.00005 -0.00022 -0.00219 -0.00241 1.17047 D9 -3.01988 0.00018 0.00014 -0.00093 -0.00079 -3.02067 D10 1.07812 0.00000 -0.00015 0.00158 0.00143 1.07955 D11 3.10856 0.00005 0.00001 0.00272 0.00273 3.11129 D12 -1.05215 0.00000 0.00005 0.00046 0.00051 -1.05164 D13 -1.03444 0.00001 -0.00019 0.00196 0.00177 -1.03267 D14 0.99600 0.00006 -0.00002 0.00310 0.00308 0.99908 D15 3.11847 0.00002 0.00002 0.00084 0.00086 3.11933 D16 3.08697 0.00004 -0.00032 0.00153 0.00121 3.08818 D17 -1.16578 0.00009 -0.00015 0.00267 0.00251 -1.16326 D18 0.95669 0.00004 -0.00011 0.00041 0.00029 0.95699 D19 -2.12925 0.00009 -0.00015 0.00151 0.00136 -2.12789 D20 1.02875 0.00012 0.00001 0.00032 0.00033 1.02908 D21 -0.02665 0.00008 -0.00014 0.00236 0.00221 -0.02444 D22 3.13135 0.00011 0.00002 0.00116 0.00118 3.13253 D23 2.11669 -0.00007 -0.00006 0.00066 0.00060 2.11728 D24 -1.00849 -0.00004 0.00010 -0.00053 -0.00044 -1.00893 D25 2.12299 -0.00013 -0.00016 -0.00217 -0.00233 2.12066 D26 -0.00016 0.00000 0.00000 0.00009 0.00010 -0.00007 D27 -2.02366 0.00039 -0.00029 0.00344 0.00315 -2.02051 D28 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D29 -2.12323 0.00013 0.00016 0.00231 0.00247 -2.12075 D30 2.13647 0.00052 -0.00014 0.00566 0.00552 2.14198 D31 -2.13670 -0.00052 0.00014 -0.00552 -0.00538 -2.14209 D32 2.02333 -0.00039 0.00030 -0.00326 -0.00296 2.02038 D33 -0.00016 0.00000 0.00000 0.00009 0.00009 -0.00007 D34 3.08146 0.00011 0.00028 0.00332 0.00359 3.08506 D35 0.95934 0.00009 0.00026 0.00440 0.00466 0.96400 D36 -1.17273 -0.00005 0.00022 0.00209 0.00231 -1.17041 D37 -1.05324 0.00015 0.00004 0.00097 0.00101 -1.05223 D38 3.10782 0.00013 0.00003 0.00205 0.00207 3.10989 D39 0.97575 -0.00001 -0.00002 -0.00026 -0.00027 0.97548 D40 0.99105 -0.00002 -0.00008 0.00205 0.00197 0.99301 D41 -1.13108 -0.00004 -0.00010 0.00313 0.00303 -1.12804 D42 3.02004 -0.00018 -0.00015 0.00083 0.00069 3.02073 D43 2.27956 -0.00011 0.00010 -0.00410 -0.00400 2.27556 D44 0.19949 0.00000 0.00017 -0.00116 -0.00099 0.19849 D45 -1.89035 0.00006 0.00023 -0.00264 -0.00241 -1.89277 D46 1.89059 -0.00006 -0.00023 0.00252 0.00229 1.89287 D47 -0.19922 0.00000 -0.00018 0.00101 0.00084 -0.19838 D48 -2.27929 0.00010 -0.00010 0.00395 0.00385 -2.27544 D49 2.10443 0.00005 -0.00022 0.00144 0.00123 2.10566 D50 -2.10175 0.00005 -0.00015 0.00194 0.00178 -2.09997 D51 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D52 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D53 2.07702 0.00000 0.00006 0.00049 0.00055 2.07757 D54 -2.10442 -0.00005 0.00022 -0.00144 -0.00122 -2.10564 D55 -2.07701 0.00000 -0.00007 -0.00049 -0.00056 -2.07756 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 2.10174 -0.00005 0.00015 -0.00192 -0.00177 2.09997 D58 1.05214 0.00000 -0.00005 -0.00046 -0.00051 1.05163 D59 -3.11848 -0.00002 -0.00001 -0.00084 -0.00086 -3.11934 D60 -0.95669 -0.00004 0.00011 -0.00042 -0.00030 -0.95699 D61 -1.07815 0.00000 0.00016 -0.00157 -0.00142 -1.07957 D62 1.03442 -0.00001 0.00019 -0.00195 -0.00176 1.03265 D63 -3.08698 -0.00004 0.00032 -0.00153 -0.00121 -3.08819 D64 -3.10857 -0.00005 -0.00001 -0.00272 -0.00273 -3.11130 D65 -0.99601 -0.00006 0.00003 -0.00310 -0.00307 -0.99908 D66 1.16578 -0.00009 0.00015 -0.00268 -0.00252 1.16326 D67 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D68 3.12472 -0.00002 -0.00016 0.00127 0.00111 3.12583 D69 -3.12472 0.00002 0.00016 -0.00127 -0.00111 -3.12583 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D71 -1.02876 -0.00012 -0.00001 -0.00032 -0.00033 -1.02909 D72 2.12922 -0.00009 0.00015 -0.00149 -0.00134 2.12788 D73 1.00851 0.00004 -0.00010 0.00052 0.00042 1.00893 D74 -2.11669 0.00007 0.00007 -0.00065 -0.00059 -2.11728 D75 -3.13133 -0.00011 -0.00002 -0.00118 -0.00120 -3.13253 D76 0.02666 -0.00008 0.00014 -0.00235 -0.00221 0.02444 D77 2.40198 -0.00004 0.00076 0.00048 0.00124 2.40322 D78 -1.78161 0.00009 -0.00006 -0.00116 -0.00122 -1.78283 D79 0.33339 -0.00015 0.00034 -0.00239 -0.00205 0.33134 D80 -0.33350 0.00016 -0.00034 0.00245 0.00211 -0.33139 D81 -2.40212 0.00004 -0.00076 -0.00040 -0.00116 -2.40328 D82 1.78149 -0.00009 0.00006 0.00121 0.00128 1.78276 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027835 0.001800 NO RMS Displacement 0.004846 0.001200 NO Predicted change in Energy=-3.117452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791845 -1.295636 -0.025431 2 6 0 -0.433331 0.777048 -0.822724 3 1 0 -0.405536 1.184509 -1.837856 4 6 0 -0.433247 -0.776668 -0.823123 5 1 0 -0.405474 -1.183598 -1.838470 6 1 0 0.816229 -2.389055 -0.048806 7 6 0 0.696795 -0.777736 1.436771 8 1 0 -0.211725 -1.177711 1.898118 9 1 0 1.544000 -1.168497 2.008904 10 6 0 0.696703 0.777030 1.437193 11 1 0 -0.211860 1.176648 1.898765 12 1 0 1.543860 1.167584 2.009539 13 6 0 2.013512 -0.669508 -0.666043 14 1 0 2.819050 -1.275630 -1.072632 15 6 0 0.791685 1.295734 -0.024725 16 1 0 0.815932 2.389169 -0.047510 17 6 0 2.013430 0.670106 -0.665678 18 1 0 2.818895 1.276547 -1.071936 19 8 0 -1.692192 -1.144793 -0.257487 20 6 0 -2.299474 -0.000193 0.303940 21 1 0 -3.367429 -0.000203 0.053235 22 1 0 -2.183157 -0.000436 1.400443 23 8 0 -1.692352 1.144736 -0.256991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.536287 0.000000 3 H 3.296927 1.094208 0.000000 4 C 1.551287 1.553716 2.208317 0.000000 5 H 2.175600 2.208314 2.368107 1.094209 0.000000 6 H 1.093940 3.490639 4.178967 2.181868 2.479633 7 C 1.554121 2.966455 3.973503 2.526681 3.479501 8 H 2.172809 3.357554 4.424381 2.759540 3.741612 9 H 2.172653 3.963976 4.912728 3.476121 4.313116 10 C 2.538556 2.526697 3.479500 2.966444 3.973515 11 H 3.289703 2.759571 3.741646 3.357549 4.424384 12 H 3.282390 3.476135 4.313106 3.963968 4.912752 13 C 1.514889 2.846772 3.265321 2.454136 2.736853 14 H 2.281796 3.854079 4.127446 3.299796 3.315499 15 C 2.591371 1.551291 2.175582 2.536287 3.296961 16 H 3.684950 2.181868 2.479624 3.490637 4.179000 17 C 2.401318 2.454127 2.736788 2.846782 3.265387 18 H 3.438057 3.299785 3.315428 3.854092 4.127523 19 O 2.499408 2.365945 3.094947 1.428427 2.038788 20 C 3.367924 2.314295 3.094803 2.314301 3.094771 21 H 4.357051 3.159170 3.708447 3.159166 3.708390 22 H 3.544193 2.934083 3.879512 2.934105 3.879509 23 O 3.490024 1.428419 2.038777 2.365934 3.094878 6 7 8 9 10 6 H 0.000000 7 C 2.194893 0.000000 8 H 2.512878 1.094636 0.000000 9 H 2.500717 1.094435 1.759241 0.000000 10 C 3.499510 1.554765 2.204246 2.197690 0.000000 11 H 4.190971 2.204248 2.354359 2.931703 1.094637 12 H 4.173238 2.197692 2.931706 2.336081 1.094435 13 C 2.184333 2.483402 3.432909 2.761299 2.872291 14 H 2.509827 3.324000 4.245061 3.336630 3.875176 15 C 3.684950 2.538553 3.289694 3.282386 1.554117 16 H 4.778224 3.499510 4.190963 4.173237 2.194892 17 C 3.342497 2.872293 3.865073 3.279362 2.483399 18 H 4.300478 3.875178 4.901965 4.134631 3.323996 19 O 2.807830 2.951694 2.615243 3.950953 3.503164 20 C 3.941915 3.296287 2.878654 4.363958 3.296272 21 H 4.818715 4.363100 3.840388 5.414027 4.363095 22 H 4.099042 2.983226 2.349511 3.953011 2.983185 23 O 4.338663 3.503248 3.497214 4.578133 2.951787 11 12 13 14 15 11 H 0.000000 12 H 1.759235 0.000000 13 C 3.865076 3.279362 0.000000 14 H 4.901968 4.134632 1.087010 0.000000 15 C 2.172810 2.172652 2.401317 3.438056 0.000000 16 H 2.512877 2.500719 3.342497 4.300478 1.093941 17 C 3.432910 2.761298 1.339613 2.144883 1.514890 18 H 4.245059 3.336626 2.144883 2.552177 2.281797 19 O 3.497126 4.578048 3.758331 4.586162 3.489985 20 C 2.878637 4.363942 4.471095 5.451695 3.367895 21 H 3.840387 5.414020 5.469904 6.416137 4.357036 22 H 2.349439 3.952964 4.725468 5.724011 3.544129 23 O 2.615369 3.951044 4.146351 5.184225 2.499438 16 17 18 19 20 16 H 0.000000 17 C 2.184334 0.000000 18 H 2.509829 1.087011 0.000000 19 O 4.338624 4.146336 5.184218 0.000000 20 C 3.941868 4.471084 5.451679 1.412126 0.000000 21 H 4.818688 5.469899 6.416129 2.052572 1.096987 22 H 4.098940 4.725444 5.723974 2.073483 1.102656 23 O 2.807843 3.758340 4.586160 2.289529 1.412127 21 22 23 21 H 0.000000 22 H 1.793730 0.000000 23 O 2.052562 2.073498 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797520 -1.295681 -0.028708 2 6 0 -0.429431 0.776895 -0.823550 3 1 0 -0.404011 1.184138 -1.838832 4 6 0 -0.429424 -0.776822 -0.823618 5 1 0 -0.404067 -1.183969 -1.838941 6 1 0 0.821794 -2.389106 -0.051908 7 6 0 0.705945 -0.777464 1.433604 8 1 0 -0.201503 -1.177295 1.897178 9 1 0 1.554479 -1.168146 2.003820 10 6 0 0.705932 0.777301 1.433694 11 1 0 -0.201520 1.177063 1.897324 12 1 0 1.554457 1.167935 2.003957 13 6 0 2.017703 -0.669751 -0.672334 14 1 0 2.822250 -1.275999 -1.080694 15 6 0 0.797491 1.295689 -0.028554 16 1 0 0.821738 2.389118 -0.051629 17 6 0 2.017688 0.669863 -0.672254 18 1 0 2.822223 1.276178 -1.080541 19 8 0 -1.687050 -1.144762 -0.254935 20 6 0 -2.292949 -0.000013 0.307679 21 1 0 -3.361492 -0.000023 0.059495 22 1 0 -2.174045 -0.000028 1.403905 23 8 0 -1.687095 1.144766 -0.254926 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116065 1.1797058 1.0812259 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 676.7338619748 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\exo opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000032 -0.001522 0.000008 Ang= 0.17 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) = -500.584876162 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 0.000165669 0.000129922 -0.000054457 2 6 -0.000171458 0.000355693 0.000055164 3 1 0.000000206 0.000108299 -0.000044537 4 6 -0.000174516 -0.000357522 0.000056662 5 1 0.000001369 -0.000109184 -0.000043948 6 1 -0.000028000 -0.000069177 0.000038022 7 6 -0.000080493 0.000174691 -0.000142663 8 1 -0.000135660 -0.000009552 0.000079632 9 1 0.000027930 -0.000072233 0.000015146 10 6 -0.000082268 -0.000174491 -0.000141376 11 1 -0.000135708 0.000009075 0.000079144 12 1 0.000028303 0.000071870 0.000014778 13 6 -0.000078034 0.000006490 0.000005374 14 1 -0.000060636 0.000054322 0.000022127 15 6 0.000164698 -0.000128699 -0.000055588 16 1 -0.000027877 0.000068914 0.000038085 17 6 -0.000077538 -0.000006422 0.000006096 18 1 -0.000060896 -0.000054355 0.000022068 19 8 0.000258114 -0.000253387 -0.000147035 20 6 -0.000054396 0.000000060 0.000596137 21 1 0.000116978 -0.000000296 -0.000265613 22 1 0.000147377 0.000001014 0.000008626 23 8 0.000256838 0.000254967 -0.000141846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596137 RMS 0.000143813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327320 RMS 0.000089276 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.57D-05 DEPred=-3.12D-05 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6472D-02 Trust test= 8.23D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01283 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04522 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05732 0.06549 0.06888 Eigenvalues --- 0.07448 0.07644 0.07762 0.07814 0.08128 Eigenvalues --- 0.08173 0.08872 0.09507 0.10261 0.10293 Eigenvalues --- 0.11818 0.11997 0.12223 0.14572 0.15987 Eigenvalues --- 0.16330 0.19028 0.21045 0.23977 0.24198 Eigenvalues --- 0.25490 0.25787 0.27742 0.27809 0.28334 Eigenvalues --- 0.30263 0.32552 0.32907 0.32944 0.32948 Eigenvalues --- 0.33054 0.33149 0.33157 0.33286 0.33478 Eigenvalues --- 0.33883 0.35267 0.36089 0.36215 0.36235 Eigenvalues --- 0.38305 0.39339 0.51067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83101683D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84381 0.16905 -0.01286 Iteration 1 RMS(Cart)= 0.00206407 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R2 2.06725 0.00007 -0.00026 0.00050 0.00025 2.06750 R3 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R4 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R5 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06805 R6 2.93610 0.00033 -0.00044 0.00217 0.00173 2.93783 R7 2.93151 -0.00022 -0.00047 0.00020 -0.00027 2.93125 R8 2.69932 -0.00031 0.00018 -0.00077 -0.00060 2.69872 R9 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R10 2.69934 -0.00031 0.00018 -0.00078 -0.00060 2.69873 R11 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R12 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R13 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R14 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R15 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R16 2.93686 -0.00003 -0.00008 -0.00003 -0.00010 2.93675 R17 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R18 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R19 2.06725 0.00007 -0.00026 0.00050 0.00025 2.06750 R20 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R21 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R22 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R23 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07299 R24 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R25 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 A1 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A2 1.90077 -0.00012 -0.00023 -0.00088 -0.00111 1.89966 A3 1.85578 0.00003 -0.00006 0.00048 0.00043 1.85621 A4 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A5 1.96720 0.00003 -0.00029 0.00075 0.00047 1.96767 A6 1.88541 0.00005 0.00027 0.00040 0.00067 1.88609 A7 1.95211 0.00000 0.00013 0.00083 0.00096 1.95307 A8 1.90993 0.00006 0.00012 0.00027 0.00039 1.91031 A9 1.86917 0.00005 0.00034 -0.00002 0.00032 1.86950 A10 1.91181 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A11 1.83129 0.00009 0.00025 -0.00040 -0.00015 1.83114 A12 1.98912 -0.00018 -0.00093 -0.00031 -0.00124 1.98788 A13 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A14 1.90996 0.00006 0.00013 0.00025 0.00037 1.91033 A15 1.98908 -0.00018 -0.00093 -0.00029 -0.00122 1.98786 A16 1.95210 0.00000 0.00013 0.00083 0.00096 1.95307 A17 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83114 A18 1.86918 0.00005 0.00034 -0.00002 0.00032 1.86950 A19 1.90237 0.00002 -0.00016 0.00038 0.00021 1.90258 A20 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A21 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A22 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A23 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A24 1.93579 -0.00001 0.00022 0.00017 0.00039 1.93618 A25 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A26 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A27 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A28 1.86679 0.00000 -0.00012 0.00009 -0.00003 1.86676 A29 1.90237 0.00002 -0.00016 0.00038 0.00021 1.90258 A30 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A31 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A32 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A33 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A34 1.90079 -0.00012 -0.00022 -0.00089 -0.00111 1.89967 A35 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A36 1.85577 0.00003 -0.00006 0.00049 0.00044 1.85621 A37 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A38 1.88541 0.00005 0.00027 0.00040 0.00067 1.88609 A39 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A40 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A41 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A42 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A43 1.90452 -0.00019 -0.00059 0.00034 -0.00024 1.90428 A44 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A45 1.92817 -0.00003 0.00000 0.00036 0.00035 1.92852 A46 1.89058 0.00017 0.00051 -0.00057 -0.00006 1.89052 A47 1.90706 0.00022 0.00018 0.00149 0.00167 1.90873 A48 1.90475 -0.00016 -0.00035 -0.00083 -0.00118 1.90357 A49 1.92819 -0.00003 -0.00001 0.00035 0.00034 1.92853 A50 1.90452 -0.00019 -0.00059 0.00034 -0.00025 1.90428 D1 -3.10986 -0.00003 0.00032 -0.00084 -0.00052 -3.11038 D2 -0.96395 0.00000 0.00062 0.00013 0.00075 -0.96320 D3 1.12809 -0.00001 0.00053 0.00009 0.00062 1.12871 D4 1.05228 0.00005 0.00015 0.00057 0.00071 1.05299 D5 -3.08500 0.00008 0.00045 0.00154 0.00199 -3.08301 D6 -0.99296 0.00006 0.00036 0.00149 0.00185 -0.99110 D7 -0.97544 0.00003 -0.00003 0.00028 0.00025 -0.97519 D8 1.17047 0.00006 0.00027 0.00125 0.00152 1.17199 D9 -3.02067 0.00005 0.00019 0.00120 0.00139 -3.01928 D10 1.07955 -0.00006 -0.00029 -0.00086 -0.00116 1.07839 D11 3.11129 -0.00006 -0.00042 -0.00084 -0.00126 3.11003 D12 -1.05164 -0.00008 -0.00006 -0.00087 -0.00093 -1.05257 D13 -1.03267 0.00002 -0.00036 0.00029 -0.00008 -1.03274 D14 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D15 3.11933 0.00000 -0.00013 0.00028 0.00015 3.11948 D16 3.08818 -0.00005 -0.00033 -0.00053 -0.00087 3.08731 D17 -1.16326 -0.00006 -0.00046 -0.00051 -0.00097 -1.16424 D18 0.95699 -0.00008 -0.00010 -0.00054 -0.00064 0.95634 D19 -2.12789 -0.00003 -0.00028 0.00051 0.00023 -2.12766 D20 1.02908 -0.00001 -0.00005 0.00000 -0.00004 1.02904 D21 -0.02444 0.00001 -0.00041 0.00107 0.00066 -0.02378 D22 3.13253 0.00003 -0.00018 0.00056 0.00039 3.13292 D23 2.11728 0.00006 -0.00012 0.00108 0.00096 2.11825 D24 -1.00893 0.00009 0.00011 0.00057 0.00069 -1.00824 D25 2.12066 0.00006 0.00029 0.00066 0.00096 2.12161 D26 -0.00007 0.00000 -0.00001 0.00004 0.00003 -0.00004 D27 -2.02051 -0.00011 -0.00063 -0.00011 -0.00073 -2.02125 D28 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 D29 -2.12075 -0.00006 -0.00031 -0.00061 -0.00092 -2.12167 D30 2.14198 -0.00017 -0.00092 -0.00076 -0.00168 2.14031 D31 -2.14209 0.00017 0.00090 0.00081 0.00172 -2.14037 D32 2.02038 0.00011 0.00060 0.00019 0.00079 2.02117 D33 -0.00007 0.00000 -0.00001 0.00004 0.00003 -0.00004 D34 3.08506 -0.00008 -0.00043 -0.00158 -0.00201 3.08305 D35 0.96400 0.00000 -0.00061 -0.00016 -0.00077 0.96323 D36 -1.17041 -0.00006 -0.00026 -0.00128 -0.00155 -1.17196 D37 -1.05223 -0.00005 -0.00014 -0.00059 -0.00073 -1.05297 D38 3.10989 0.00003 -0.00031 0.00082 0.00051 3.11040 D39 0.97548 -0.00003 0.00003 -0.00030 -0.00027 0.97521 D40 0.99301 -0.00006 -0.00035 -0.00153 -0.00188 0.99114 D41 -1.12804 0.00001 -0.00052 -0.00012 -0.00064 -1.12868 D42 3.02073 -0.00005 -0.00017 -0.00124 -0.00141 3.01932 D43 2.27556 0.00010 0.00067 0.00182 0.00248 2.27804 D44 0.19849 0.00003 0.00023 0.00107 0.00130 0.19980 D45 -1.89277 0.00010 0.00048 0.00194 0.00242 -1.89035 D46 1.89287 -0.00010 -0.00046 -0.00200 -0.00246 1.89041 D47 -0.19838 -0.00003 -0.00021 -0.00114 -0.00135 -0.19973 D48 -2.27544 -0.00010 -0.00065 -0.00189 -0.00253 -2.27797 D49 2.10566 0.00004 -0.00029 0.00039 0.00010 2.10576 D50 -2.09997 0.00004 -0.00035 0.00044 0.00010 -2.09987 D51 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D52 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D53 2.07757 -0.00001 -0.00006 0.00005 -0.00001 2.07756 D54 -2.10564 -0.00004 0.00029 -0.00040 -0.00011 -2.10576 D55 -2.07756 0.00001 0.00006 -0.00006 0.00000 -2.07756 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 2.09997 -0.00004 0.00035 -0.00045 -0.00011 2.09986 D58 1.05163 0.00008 0.00006 0.00089 0.00094 1.05257 D59 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D60 -0.95699 0.00008 0.00010 0.00055 0.00065 -0.95634 D61 -1.07957 0.00006 0.00029 0.00088 0.00117 -1.07840 D62 1.03265 -0.00002 0.00036 -0.00028 0.00009 1.03274 D63 -3.08819 0.00005 0.00034 0.00054 0.00088 -3.08731 D64 -3.11130 0.00006 0.00042 0.00085 0.00127 -3.11003 D65 -0.99908 -0.00001 0.00049 -0.00031 0.00019 -0.99889 D66 1.16326 0.00006 0.00046 0.00051 0.00098 1.16424 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 3.12583 -0.00003 -0.00025 0.00053 0.00029 3.12611 D69 -3.12583 0.00003 0.00025 -0.00053 -0.00029 -3.12612 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.02909 0.00001 0.00005 0.00000 0.00005 -1.02904 D72 2.12788 0.00003 0.00028 -0.00051 -0.00023 2.12765 D73 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00825 D74 -2.11728 -0.00006 0.00012 -0.00109 -0.00097 -2.11825 D75 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D76 0.02444 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D77 2.40322 -0.00011 0.00015 0.00000 0.00016 2.40338 D78 -1.78283 0.00003 0.00016 0.00152 0.00168 -1.78115 D79 0.33134 0.00008 0.00047 0.00181 0.00228 0.33362 D80 -0.33139 -0.00008 -0.00048 -0.00178 -0.00226 -0.33365 D81 -2.40328 0.00012 -0.00017 0.00004 -0.00013 -2.40341 D82 1.78276 -0.00003 -0.00017 -0.00149 -0.00166 1.78111 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012557 0.001800 NO RMS Displacement 0.002065 0.001200 NO Predicted change in Energy=-3.887334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792005 -1.295663 -0.026224 2 6 0 -0.432958 0.777508 -0.823848 3 1 0 -0.405863 1.186007 -1.838755 4 6 0 -0.432873 -0.777124 -0.824253 5 1 0 -0.405771 -1.185088 -1.839374 6 1 0 0.816250 -2.389228 -0.049058 7 6 0 0.694435 -0.777654 1.435714 8 1 0 -0.215144 -1.177372 1.895747 9 1 0 1.540651 -1.168844 2.009188 10 6 0 0.694340 0.776955 1.436132 11 1 0 -0.215287 1.176315 1.896383 12 1 0 1.540505 1.167940 2.009821 13 6 0 2.013889 -0.669465 -0.665842 14 1 0 2.819634 -1.275301 -1.072104 15 6 0 0.791851 1.295763 -0.025524 16 1 0 0.815965 2.389343 -0.047771 17 6 0 2.013810 0.670056 -0.665479 18 1 0 2.819484 1.276207 -1.071413 19 8 0 -1.690787 -1.144951 -0.256939 20 6 0 -2.296126 -0.000198 0.306846 21 1 0 -3.364406 -0.000201 0.057559 22 1 0 -2.176512 -0.000457 1.403085 23 8 0 -1.690933 1.144898 -0.256397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.536687 0.000000 3 H 3.298309 1.094367 0.000000 4 C 1.551148 1.554632 2.209938 0.000000 5 H 2.175870 2.209936 2.371095 1.094368 0.000000 6 H 1.094072 3.491281 4.180775 2.181769 2.479621 7 C 1.554064 2.965665 3.973508 2.525524 3.478887 8 H 2.173088 3.356367 4.423622 2.757898 3.739990 9 H 2.172431 3.963523 4.913339 3.475144 4.312801 10 C 2.538458 2.525532 3.478887 2.965655 3.973512 11 H 3.289640 2.757913 3.740009 3.356355 4.423617 12 H 3.282540 3.475151 4.312796 3.963517 4.913353 13 C 1.514673 2.847061 3.267063 2.454247 2.738211 14 H 2.281569 3.854220 4.129119 3.299760 3.316637 15 C 2.591427 1.551150 2.175861 2.536686 3.298329 16 H 3.685148 2.181769 2.479617 3.491279 4.180794 17 C 2.401147 2.454241 2.738174 2.847068 3.267104 18 H 3.437674 3.299752 3.316596 3.854229 4.129165 19 O 2.498040 2.366299 3.096213 1.428107 2.038867 20 C 3.365371 2.314020 3.095768 2.314024 3.095749 21 H 4.354423 3.158338 3.708918 3.158336 3.708885 22 H 3.540139 2.933333 3.879745 2.933347 3.879744 23 O 3.489170 1.428103 2.038860 2.366293 3.096174 6 7 8 9 10 6 H 0.000000 7 C 2.194666 0.000000 8 H 2.512894 1.094869 0.000000 9 H 2.500095 1.094524 1.759476 0.000000 10 C 3.499339 1.554610 2.204042 2.197901 0.000000 11 H 4.190693 2.204043 2.353687 2.931861 1.094870 12 H 4.173365 2.197901 2.931860 2.336784 1.094524 13 C 2.184570 2.483787 3.433408 2.762086 2.872566 14 H 2.510180 3.324647 4.245893 3.337888 3.875549 15 C 3.685147 2.538458 3.289638 3.282536 1.554062 16 H 4.778572 3.499339 4.190693 4.173362 2.194666 17 C 3.342655 2.872565 3.865372 3.280134 2.483787 18 H 4.300415 3.875547 4.902352 4.135673 3.324646 19 O 2.806542 2.947756 2.610101 3.946909 3.499863 20 C 3.939673 3.289717 2.870685 4.357127 3.289702 21 H 4.816296 4.356367 3.831777 5.406862 4.356358 22 H 4.095312 2.974464 2.339832 3.943322 2.974433 23 O 4.338088 3.499918 3.493225 4.574868 2.947807 11 12 13 14 15 11 H 0.000000 12 H 1.759473 0.000000 13 C 3.865375 3.280141 0.000000 14 H 4.902355 4.135681 1.086881 0.000000 15 C 2.173090 2.172430 2.401147 3.437675 0.000000 16 H 2.512897 2.500095 3.342655 4.300415 1.094072 17 C 3.433410 2.762089 1.339522 2.144554 1.514673 18 H 4.245895 3.337890 2.144554 2.551508 2.281570 19 O 3.493160 4.574813 3.757381 4.585345 3.489144 20 C 2.870662 4.357110 4.468811 5.449623 3.365351 21 H 3.831763 5.406850 5.467840 6.414388 4.354411 22 H 2.339773 3.943285 4.720963 5.719552 3.540097 23 O 2.610168 3.946957 4.145512 5.183431 2.498055 16 17 18 19 20 16 H 0.000000 17 C 2.184569 0.000000 18 H 2.510180 1.086881 0.000000 19 O 4.338063 4.145503 5.183427 0.000000 20 C 3.939641 4.468803 5.449612 1.412355 0.000000 21 H 4.816276 5.467836 6.414381 2.051916 1.096980 22 H 4.095247 4.720947 5.719527 2.074000 1.102746 23 O 2.806547 3.757385 4.585341 2.289849 1.412355 21 22 23 21 H 0.000000 22 H 1.794863 0.000000 23 O 2.051909 2.074007 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797444 -1.295710 -0.028429 2 6 0 -0.428314 0.777338 -0.825154 3 1 0 -0.402344 1.185598 -1.840185 4 6 0 -0.428308 -0.777294 -0.825195 5 1 0 -0.402374 -1.185498 -1.840250 6 1 0 0.821607 -2.389282 -0.051035 7 6 0 0.701552 -0.777355 1.433497 8 1 0 -0.207527 -1.176918 1.894651 9 1 0 1.548395 -1.168453 2.006107 10 6 0 0.701536 0.777255 1.433552 11 1 0 -0.207550 1.176768 1.894737 12 1 0 1.548369 1.168330 2.006194 13 6 0 2.018636 -0.669725 -0.669573 14 1 0 2.823891 -1.275696 -1.076603 15 6 0 0.797423 1.295716 -0.028334 16 1 0 0.821567 2.389290 -0.050865 17 6 0 2.018626 0.669797 -0.669523 18 1 0 2.823872 1.275812 -1.076508 19 8 0 -1.685600 -1.144924 -0.256374 20 6 0 -2.290243 -0.000009 0.307826 21 1 0 -3.358804 -0.000015 0.059746 22 1 0 -2.169391 -0.000017 1.403930 23 8 0 -1.685628 1.144925 -0.256368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114969 1.1809869 1.0821792 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 676.8650850943 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\exo opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000590 0.000001 Ang= 0.07 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 7 cycles NFock= 7 Conv=0.81D-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 0.000072135 0.000032974 -0.000026493 2 6 -0.000053487 0.000087985 -0.000020282 3 1 -0.000019506 -0.000014202 0.000027080 4 6 -0.000055164 -0.000088870 -0.000019393 5 1 -0.000018962 0.000013679 0.000027298 6 1 -0.000000302 0.000013124 0.000003687 7 6 0.000002687 0.000059318 0.000021655 8 1 0.000042976 -0.000008651 -0.000009812 9 1 -0.000010326 -0.000010793 0.000020251 10 6 0.000002292 -0.000059292 0.000022606 11 1 0.000043069 0.000008521 -0.000010190 12 1 -0.000010221 0.000010660 0.000020076 13 6 -0.000069846 -0.000046714 0.000038251 14 1 -0.000000550 -0.000008552 -0.000004509 15 6 0.000071590 -0.000032512 -0.000027324 16 1 -0.000000241 -0.000013116 0.000003840 17 6 -0.000069777 0.000046781 0.000038557 18 1 -0.000000597 0.000008570 -0.000004528 19 8 0.000074325 -0.000087995 -0.000083436 20 6 -0.000226182 -0.000000180 0.000205278 21 1 0.000093027 -0.000000245 -0.000026511 22 1 0.000059185 0.000000502 -0.000115260 23 8 0.000073876 0.000089009 -0.000080842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226182 RMS 0.000057660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108947 RMS 0.000024666 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.83D-06 DEPred=-3.89D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2720D-02 Trust test= 9.86D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01262 0.01610 Eigenvalues --- 0.01827 0.01994 0.02974 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04567 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05827 0.06551 0.06911 Eigenvalues --- 0.07443 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08773 0.08868 0.09282 0.10261 0.10341 Eigenvalues --- 0.11814 0.11993 0.12223 0.14566 0.15988 Eigenvalues --- 0.16321 0.19028 0.20674 0.23355 0.24195 Eigenvalues --- 0.25470 0.25786 0.27740 0.27810 0.28789 Eigenvalues --- 0.29796 0.32400 0.32907 0.32938 0.32944 Eigenvalues --- 0.33155 0.33157 0.33286 0.33355 0.33852 Eigenvalues --- 0.34711 0.35311 0.36085 0.36215 0.36691 Eigenvalues --- 0.37046 0.39335 0.51068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.98187462D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01431 -0.01454 -0.00762 0.00784 Iteration 1 RMS(Cart)= 0.00021214 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R2 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R3 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93684 R4 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R5 2.06805 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R6 2.93783 0.00007 -0.00001 0.00034 0.00033 2.93816 R7 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R8 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69856 R9 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R10 2.69873 -0.00005 0.00011 -0.00028 -0.00017 2.69856 R11 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R12 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R13 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 R14 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R15 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R16 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R17 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R18 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R19 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R20 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R21 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R23 2.07299 -0.00008 -0.00003 -0.00022 -0.00025 2.07274 R24 2.08389 -0.00011 -0.00005 -0.00026 -0.00032 2.08357 R25 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 A1 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A2 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A3 1.85621 0.00000 0.00004 -0.00012 -0.00007 1.85614 A4 1.93285 0.00000 -0.00001 -0.00009 -0.00009 1.93276 A5 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A6 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A7 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A8 1.91031 0.00001 0.00002 0.00010 0.00012 1.91044 A9 1.86950 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A10 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A11 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A12 1.98788 0.00001 0.00001 0.00010 0.00010 1.98798 A13 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A14 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A15 1.98786 0.00001 0.00001 0.00011 0.00011 1.98797 A16 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A17 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A18 1.86950 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A19 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A20 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A21 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A22 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A23 1.94434 0.00002 0.00003 0.00009 0.00012 1.94446 A24 1.93618 0.00000 0.00002 0.00006 0.00008 1.93627 A25 1.94434 0.00002 0.00003 0.00009 0.00012 1.94446 A26 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A27 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A28 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A29 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A30 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A31 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A32 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A33 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A34 1.89967 0.00004 -0.00001 0.00024 0.00023 1.89990 A35 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A36 1.85621 0.00000 0.00004 -0.00011 -0.00007 1.85614 A37 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A38 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A39 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A40 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A41 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A42 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A43 1.90428 -0.00002 0.00001 -0.00013 -0.00012 1.90416 A44 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A45 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92830 A46 1.89052 0.00000 -0.00004 0.00003 -0.00001 1.89051 A47 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 A48 1.90357 -0.00001 -0.00007 -0.00006 -0.00013 1.90343 A49 1.92853 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A50 1.90428 -0.00002 0.00001 -0.00013 -0.00012 1.90416 D1 -3.11038 0.00000 0.00000 -0.00006 -0.00006 -3.11044 D2 -0.96320 0.00000 0.00009 -0.00014 -0.00005 -0.96325 D3 1.12871 -0.00001 -0.00002 -0.00009 -0.00011 1.12860 D4 1.05299 -0.00001 0.00002 -0.00009 -0.00007 1.05293 D5 -3.08301 -0.00001 0.00011 -0.00017 -0.00006 -3.08307 D6 -0.99110 -0.00002 0.00000 -0.00012 -0.00012 -0.99122 D7 -0.97519 0.00000 0.00000 -0.00012 -0.00012 -0.97531 D8 1.17199 -0.00001 0.00008 -0.00020 -0.00011 1.17188 D9 -3.01928 -0.00002 -0.00002 -0.00015 -0.00017 -3.01945 D10 1.07839 0.00001 0.00003 0.00007 0.00010 1.07849 D11 3.11003 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D12 -1.05257 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D13 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D14 0.99890 -0.00001 0.00000 -0.00021 -0.00021 0.99869 D15 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D16 3.08731 0.00001 0.00008 0.00005 0.00012 3.08743 D17 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16437 D18 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D19 -2.12766 0.00002 0.00004 0.00027 0.00032 -2.12734 D20 1.02904 0.00002 0.00000 0.00020 0.00020 1.02923 D21 -0.02378 0.00000 0.00005 0.00018 0.00022 -0.02355 D22 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D23 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D24 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00828 D25 2.12161 0.00000 0.00006 0.00003 0.00009 2.12170 D26 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D27 -2.02125 0.00001 0.00007 0.00012 0.00019 -2.02106 D28 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D29 -2.12167 0.00000 -0.00006 0.00000 -0.00006 -2.12173 D30 2.14031 0.00001 0.00001 0.00010 0.00011 2.14042 D31 -2.14037 -0.00001 -0.00001 -0.00007 -0.00008 -2.14045 D32 2.02117 -0.00001 -0.00007 -0.00008 -0.00015 2.02102 D33 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D34 3.08305 0.00001 -0.00011 0.00015 0.00004 3.08309 D35 0.96323 0.00000 -0.00009 0.00012 0.00004 0.96327 D36 -1.17196 0.00001 -0.00008 0.00018 0.00010 -1.17186 D37 -1.05297 0.00001 -0.00002 0.00007 0.00005 -1.05292 D38 3.11040 0.00000 0.00000 0.00005 0.00004 3.11045 D39 0.97521 0.00000 0.00000 0.00010 0.00010 0.97532 D40 0.99114 0.00002 0.00000 0.00010 0.00010 0.99124 D41 -1.12868 0.00001 0.00002 0.00008 0.00009 -1.12859 D42 3.01932 0.00002 0.00002 0.00013 0.00015 3.01947 D43 2.27804 0.00000 0.00001 0.00015 0.00016 2.27820 D44 0.19980 0.00000 -0.00003 0.00024 0.00021 0.20001 D45 -1.89035 0.00001 -0.00003 0.00029 0.00026 -1.89008 D46 1.89041 -0.00001 0.00003 -0.00032 -0.00029 1.89011 D47 -0.19973 0.00000 0.00003 -0.00028 -0.00025 -0.19998 D48 -2.27797 0.00000 -0.00001 -0.00019 -0.00020 -2.27817 D49 2.10576 0.00000 0.00006 -0.00007 -0.00001 2.10575 D50 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -2.10003 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 2.07756 -0.00001 -0.00002 -0.00014 -0.00016 2.07740 D54 -2.10576 0.00000 -0.00006 0.00007 0.00001 -2.10575 D55 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07740 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 2.09986 0.00001 -0.00004 0.00021 0.00017 2.10003 D58 1.05257 0.00001 0.00003 -0.00002 0.00001 1.05258 D59 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D60 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D61 -1.07840 -0.00001 -0.00003 -0.00007 -0.00010 -1.07849 D62 1.03274 0.00000 -0.00005 0.00000 -0.00005 1.03269 D63 -3.08731 -0.00001 -0.00008 -0.00005 -0.00012 -3.08743 D64 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10987 D65 -0.99889 0.00001 0.00000 0.00021 0.00020 -0.99869 D66 1.16424 0.00000 -0.00003 0.00016 0.00013 1.16437 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D69 -3.12612 0.00000 -0.00005 -0.00008 -0.00012 -3.12624 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.02904 -0.00002 0.00000 -0.00020 -0.00019 -1.02923 D72 2.12765 -0.00002 -0.00005 -0.00027 -0.00032 2.12734 D73 1.00825 0.00001 0.00002 0.00001 0.00003 1.00828 D74 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D75 -3.13291 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D76 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D77 2.40338 -0.00002 -0.00021 0.00036 0.00015 2.40353 D78 -1.78115 0.00004 0.00004 0.00079 0.00083 -1.78032 D79 0.33362 -0.00001 -0.00006 0.00046 0.00040 0.33402 D80 -0.33365 0.00001 0.00006 -0.00044 -0.00038 -0.33403 D81 -2.40341 0.00002 0.00021 -0.00034 -0.00013 -2.40355 D82 1.78111 -0.00004 -0.00004 -0.00077 -0.00081 1.78030 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001271 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-2.302676D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5511 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0941 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5541 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5147 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.0944 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5546 -DE/DX = 0.0001 ! ! R7 R(2,15) 1.5512 -DE/DX = 0.0 ! ! R8 R(2,23) 1.4281 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0944 -DE/DX = 0.0 ! ! R10 R(4,19) 1.4281 -DE/DX = -0.0001 ! ! R11 R(7,8) 1.0949 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0945 -DE/DX = 0.0 ! ! R13 R(7,10) 1.5546 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0949 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0945 -DE/DX = 0.0 ! ! R16 R(10,15) 1.5541 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0869 -DE/DX = 0.0 ! ! R18 R(13,17) 1.3395 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0941 -DE/DX = 0.0 ! ! R20 R(15,17) 1.5147 -DE/DX = -0.0001 ! ! R21 R(17,18) 1.0869 -DE/DX = 0.0 ! ! R22 R(19,20) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.097 -DE/DX = -0.0001 ! ! R24 R(20,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(20,23) 1.4124 -DE/DX = 0.0001 ! ! A1 A(4,1,6) 109.9317 -DE/DX = 0.0 ! ! A2 A(4,1,7) 108.8427 -DE/DX = 0.0 ! ! A3 A(4,1,13) 106.3532 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.7442 -DE/DX = 0.0 ! ! A5 A(6,1,13) 112.7394 -DE/DX = 0.0 ! ! A6 A(7,1,13) 108.0648 -DE/DX = 0.0 ! ! A7 A(3,2,4) 111.9027 -DE/DX = 0.0 ! ! A8 A(3,2,15) 109.4529 -DE/DX = 0.0 ! ! A9 A(3,2,23) 107.1142 -DE/DX = 0.0 ! ! A10 A(4,2,15) 109.5239 -DE/DX = 0.0 ! ! A11 A(4,2,23) 104.9164 -DE/DX = 0.0 ! ! A12 A(15,2,23) 113.8971 -DE/DX = 0.0 ! ! A13 A(1,4,2) 109.5241 -DE/DX = 0.0 ! ! A14 A(1,4,5) 109.4537 -DE/DX = 0.0 ! ! A15 A(1,4,19) 113.8959 -DE/DX = 0.0 ! ! A16 A(2,4,5) 111.9025 -DE/DX = 0.0 ! ! A17 A(2,4,19) 104.9165 -DE/DX = 0.0 ! ! A18 A(5,4,19) 107.1144 -DE/DX = 0.0 ! ! A19 A(1,7,8) 109.0099 -DE/DX = 0.0 ! ! A20 A(1,7,9) 108.9786 -DE/DX = 0.0 ! ! A21 A(1,7,10) 109.4863 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.9576 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.4026 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.9352 -DE/DX = 0.0 ! ! A25 A(7,10,11) 111.4026 -DE/DX = 0.0 ! ! A26 A(7,10,12) 110.9352 -DE/DX = 0.0 ! ! A27 A(7,10,15) 109.4864 -DE/DX = 0.0 ! ! A28 A(11,10,12) 106.9572 -DE/DX = 0.0 ! ! A29 A(11,10,15) 109.0101 -DE/DX = 0.0 ! ! A30 A(12,10,15) 108.9787 -DE/DX = 0.0 ! ! A31 A(1,13,14) 121.6975 -DE/DX = 0.0 ! ! A32 A(1,13,17) 114.4097 -DE/DX = 0.0 ! ! A33 A(14,13,17) 123.8867 -DE/DX = 0.0 ! ! A34 A(2,15,10) 108.8432 -DE/DX = 0.0 ! ! A35 A(2,15,16) 109.9316 -DE/DX = 0.0 ! ! A36 A(2,15,17) 106.3528 -DE/DX = 0.0 ! ! A37 A(10,15,16) 110.7443 -DE/DX = 0.0 ! ! A38 A(10,15,17) 108.0648 -DE/DX = 0.0 ! ! A39 A(16,15,17) 112.7393 -DE/DX = 0.0 ! ! A40 A(13,17,15) 114.4097 -DE/DX = 0.0 ! ! A41 A(13,17,18) 123.8867 -DE/DX = 0.0 ! ! A42 A(15,17,18) 121.6975 -DE/DX = 0.0 ! ! A43 A(4,19,20) 109.1072 -DE/DX = 0.0 ! ! A44 A(19,20,21) 109.067 -DE/DX = 0.0 ! ! A45 A(19,20,22) 110.4962 -DE/DX = 0.0 ! ! A46 A(19,20,23) 108.3188 -DE/DX = 0.0 ! ! A47 A(21,20,22) 109.3622 -DE/DX = 0.0001 ! ! A48 A(21,20,23) 109.0665 -DE/DX = 0.0 ! ! A49 A(22,20,23) 110.4968 -DE/DX = 0.0 ! ! A50 A(2,23,20) 109.1072 -DE/DX = 0.0 ! ! D1 D(6,1,4,2) -178.2117 -DE/DX = 0.0 ! ! D2 D(6,1,4,5) -55.1874 -DE/DX = 0.0 ! ! D3 D(6,1,4,19) 64.6703 -DE/DX = 0.0 ! ! D4 D(7,1,4,2) 60.332 -DE/DX = 0.0 ! ! D5 D(7,1,4,5) -176.6437 -DE/DX = 0.0 ! ! D6 D(7,1,4,19) -56.7859 -DE/DX = 0.0 ! ! D7 D(13,1,4,2) -55.874 -DE/DX = 0.0 ! ! D8 D(13,1,4,5) 67.1502 -DE/DX = 0.0 ! ! D9 D(13,1,4,19) -172.992 -DE/DX = 0.0 ! ! D10 D(4,1,7,8) 61.7874 -DE/DX = 0.0 ! ! D11 D(4,1,7,9) 178.1918 -DE/DX = 0.0 ! ! D12 D(4,1,7,10) -60.3079 -DE/DX = 0.0 ! ! D13 D(6,1,7,8) -59.1718 -DE/DX = 0.0 ! ! D14 D(6,1,7,9) 57.2327 -DE/DX = 0.0 ! ! D15 D(6,1,7,10) 178.733 -DE/DX = 0.0 ! ! D16 D(13,1,7,8) 176.8897 -DE/DX = 0.0 ! ! D17 D(13,1,7,9) -66.7059 -DE/DX = 0.0 ! ! D18 D(13,1,7,10) 54.7944 -DE/DX = 0.0 ! ! D19 D(4,1,13,14) -121.906 -DE/DX = 0.0 ! ! D20 D(4,1,13,17) 58.9594 -DE/DX = 0.0 ! ! D21 D(6,1,13,14) -1.3622 -DE/DX = 0.0 ! ! D22 D(6,1,13,17) 179.5031 -DE/DX = 0.0 ! ! D23 D(7,1,13,14) 121.3665 -DE/DX = 0.0 ! ! D24 D(7,1,13,17) -57.7681 -DE/DX = 0.0 ! ! D25 D(3,2,4,1) 121.5596 -DE/DX = 0.0 ! ! D26 D(3,2,4,5) -0.0022 -DE/DX = 0.0 ! ! D27 D(3,2,4,19) -115.8088 -DE/DX = 0.0 ! ! D28 D(15,2,4,1) -0.0011 -DE/DX = 0.0 ! ! D29 D(15,2,4,5) -121.5629 -DE/DX = 0.0 ! ! D30 D(15,2,4,19) 122.6305 -DE/DX = 0.0 ! ! D31 D(23,2,4,1) -122.634 -DE/DX = 0.0 ! ! D32 D(23,2,4,5) 115.8043 -DE/DX = 0.0 ! ! D33 D(23,2,4,19) -0.0024 -DE/DX = 0.0 ! ! D34 D(3,2,15,10) 176.6457 -DE/DX = 0.0 ! ! D35 D(3,2,15,16) 55.1891 -DE/DX = 0.0 ! ! D36 D(3,2,15,17) -67.1482 -DE/DX = 0.0 ! ! D37 D(4,2,15,10) -60.3305 -DE/DX = 0.0 ! ! D38 D(4,2,15,16) 178.2129 -DE/DX = 0.0 ! ! D39 D(4,2,15,17) 55.8757 -DE/DX = 0.0 ! ! D40 D(23,2,15,10) 56.7879 -DE/DX = 0.0 ! ! D41 D(23,2,15,16) -64.6687 -DE/DX = 0.0 ! ! D42 D(23,2,15,17) 172.9941 -DE/DX = 0.0 ! ! D43 D(3,2,23,20) 130.5222 -DE/DX = 0.0 ! ! D44 D(4,2,23,20) 11.4476 -DE/DX = 0.0 ! ! D45 D(15,2,23,20) -108.3088 -DE/DX = 0.0 ! ! D46 D(1,4,19,20) 108.3124 -DE/DX = 0.0 ! ! D47 D(2,4,19,20) -11.4436 -DE/DX = 0.0 ! ! D48 D(5,4,19,20) -130.5182 -DE/DX = 0.0 ! ! D49 D(1,7,10,11) 120.651 -DE/DX = 0.0 ! ! D50 D(1,7,10,12) -120.3137 -DE/DX = 0.0 ! ! D51 D(1,7,10,15) -0.0002 -DE/DX = 0.0 ! ! D52 D(8,7,10,11) 0.0001 -DE/DX = 0.0 ! ! D53 D(8,7,10,12) 119.0354 -DE/DX = 0.0 ! ! D54 D(8,7,10,15) -120.651 -DE/DX = 0.0 ! ! D55 D(9,7,10,11) -119.0356 -DE/DX = 0.0 ! ! D56 D(9,7,10,12) -0.0003 -DE/DX = 0.0 ! ! D57 D(9,7,10,15) 120.3133 -DE/DX = 0.0 ! ! D58 D(7,10,15,2) 60.3078 -DE/DX = 0.0 ! ! D59 D(7,10,15,16) -178.7328 -DE/DX = 0.0 ! ! D60 D(7,10,15,17) -54.7942 -DE/DX = 0.0 ! ! D61 D(11,10,15,2) -61.7876 -DE/DX = 0.0 ! ! D62 D(11,10,15,16) 59.1717 -DE/DX = 0.0 ! ! D63 D(11,10,15,17) -176.8896 -DE/DX = 0.0 ! ! D64 D(12,10,15,2) -178.1918 -DE/DX = 0.0 ! ! D65 D(12,10,15,16) -57.2325 -DE/DX = 0.0 ! ! D66 D(12,10,15,17) 66.7062 -DE/DX = 0.0 ! ! D67 D(1,13,17,15) -0.0001 -DE/DX = 0.0 ! ! D68 D(1,13,17,18) 179.1131 -DE/DX = 0.0 ! ! D69 D(14,13,17,15) -179.1132 -DE/DX = 0.0 ! ! D70 D(14,13,17,18) 0.0 -DE/DX = 0.0 ! ! D71 D(2,15,17,13) -58.9596 -DE/DX = 0.0 ! ! D72 D(2,15,17,18) 121.9056 -DE/DX = 0.0 ! ! D73 D(10,15,17,13) 57.7683 -DE/DX = 0.0 ! ! D74 D(10,15,17,18) -121.3665 -DE/DX = 0.0 ! ! D75 D(16,15,17,13) -179.5028 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 1.3624 -DE/DX = 0.0 ! ! D77 D(4,19,20,21) 137.7033 -DE/DX = 0.0 ! ! D78 D(4,19,20,22) -102.0521 -DE/DX = 0.0 ! ! D79 D(4,19,20,23) 19.1151 -DE/DX = 0.0 ! ! D80 D(19,20,23,2) -19.1168 -DE/DX = 0.0 ! ! D81 D(21,20,23,2) -137.7054 -DE/DX = 0.0 ! ! D82 D(22,20,23,2) 102.05 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792005 -1.295663 -0.026224 2 6 0 -0.432958 0.777508 -0.823848 3 1 0 -0.405863 1.186007 -1.838755 4 6 0 -0.432873 -0.777124 -0.824253 5 1 0 -0.405771 -1.185088 -1.839374 6 1 0 0.816250 -2.389228 -0.049058 7 6 0 0.694435 -0.777654 1.435714 8 1 0 -0.215144 -1.177372 1.895747 9 1 0 1.540651 -1.168844 2.009188 10 6 0 0.694340 0.776955 1.436132 11 1 0 -0.215287 1.176315 1.896383 12 1 0 1.540505 1.167940 2.009821 13 6 0 2.013889 -0.669465 -0.665842 14 1 0 2.819634 -1.275301 -1.072104 15 6 0 0.791851 1.295763 -0.025524 16 1 0 0.815965 2.389343 -0.047771 17 6 0 2.013810 0.670056 -0.665479 18 1 0 2.819484 1.276207 -1.071413 19 8 0 -1.690787 -1.144951 -0.256939 20 6 0 -2.296126 -0.000198 0.306846 21 1 0 -3.364406 -0.000201 0.057559 22 1 0 -2.176512 -0.000457 1.403085 23 8 0 -1.690933 1.144898 -0.256397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.536687 0.000000 3 H 3.298309 1.094367 0.000000 4 C 1.551148 1.554632 2.209938 0.000000 5 H 2.175870 2.209936 2.371095 1.094368 0.000000 6 H 1.094072 3.491281 4.180775 2.181769 2.479621 7 C 1.554064 2.965665 3.973508 2.525524 3.478887 8 H 2.173088 3.356367 4.423622 2.757898 3.739990 9 H 2.172431 3.963523 4.913339 3.475144 4.312801 10 C 2.538458 2.525532 3.478887 2.965655 3.973512 11 H 3.289640 2.757913 3.740009 3.356355 4.423617 12 H 3.282540 3.475151 4.312796 3.963517 4.913353 13 C 1.514673 2.847061 3.267063 2.454247 2.738211 14 H 2.281569 3.854220 4.129119 3.299760 3.316637 15 C 2.591427 1.551150 2.175861 2.536686 3.298329 16 H 3.685148 2.181769 2.479617 3.491279 4.180794 17 C 2.401147 2.454241 2.738174 2.847068 3.267104 18 H 3.437674 3.299752 3.316596 3.854229 4.129165 19 O 2.498040 2.366299 3.096213 1.428107 2.038867 20 C 3.365371 2.314020 3.095768 2.314024 3.095749 21 H 4.354423 3.158338 3.708918 3.158336 3.708885 22 H 3.540139 2.933333 3.879745 2.933347 3.879744 23 O 3.489170 1.428103 2.038860 2.366293 3.096174 6 7 8 9 10 6 H 0.000000 7 C 2.194666 0.000000 8 H 2.512894 1.094869 0.000000 9 H 2.500095 1.094524 1.759476 0.000000 10 C 3.499339 1.554610 2.204042 2.197901 0.000000 11 H 4.190693 2.204043 2.353687 2.931861 1.094870 12 H 4.173365 2.197901 2.931860 2.336784 1.094524 13 C 2.184570 2.483787 3.433408 2.762086 2.872566 14 H 2.510180 3.324647 4.245893 3.337888 3.875549 15 C 3.685147 2.538458 3.289638 3.282536 1.554062 16 H 4.778572 3.499339 4.190693 4.173362 2.194666 17 C 3.342655 2.872565 3.865372 3.280134 2.483787 18 H 4.300415 3.875547 4.902352 4.135673 3.324646 19 O 2.806542 2.947756 2.610101 3.946909 3.499863 20 C 3.939673 3.289717 2.870685 4.357127 3.289702 21 H 4.816296 4.356367 3.831777 5.406862 4.356358 22 H 4.095312 2.974464 2.339832 3.943322 2.974433 23 O 4.338088 3.499918 3.493225 4.574868 2.947807 11 12 13 14 15 11 H 0.000000 12 H 1.759473 0.000000 13 C 3.865375 3.280141 0.000000 14 H 4.902355 4.135681 1.086881 0.000000 15 C 2.173090 2.172430 2.401147 3.437675 0.000000 16 H 2.512897 2.500095 3.342655 4.300415 1.094072 17 C 3.433410 2.762089 1.339522 2.144554 1.514673 18 H 4.245895 3.337890 2.144554 2.551508 2.281570 19 O 3.493160 4.574813 3.757381 4.585345 3.489144 20 C 2.870662 4.357110 4.468811 5.449623 3.365351 21 H 3.831763 5.406850 5.467840 6.414388 4.354411 22 H 2.339773 3.943285 4.720963 5.719552 3.540097 23 O 2.610168 3.946957 4.145512 5.183431 2.498055 16 17 18 19 20 16 H 0.000000 17 C 2.184569 0.000000 18 H 2.510180 1.086881 0.000000 19 O 4.338063 4.145503 5.183427 0.000000 20 C 3.939641 4.468803 5.449612 1.412355 0.000000 21 H 4.816276 5.467836 6.414381 2.051916 1.096980 22 H 4.095247 4.720947 5.719527 2.074000 1.102746 23 O 2.806547 3.757385 4.585341 2.289849 1.412355 21 22 23 21 H 0.000000 22 H 1.794863 0.000000 23 O 2.051909 2.074007 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797444 -1.295710 -0.028429 2 6 0 -0.428314 0.777338 -0.825154 3 1 0 -0.402344 1.185598 -1.840185 4 6 0 -0.428308 -0.777294 -0.825195 5 1 0 -0.402374 -1.185498 -1.840250 6 1 0 0.821607 -2.389282 -0.051035 7 6 0 0.701552 -0.777355 1.433497 8 1 0 -0.207527 -1.176918 1.894651 9 1 0 1.548395 -1.168453 2.006107 10 6 0 0.701536 0.777255 1.433552 11 1 0 -0.207550 1.176768 1.894737 12 1 0 1.548369 1.168330 2.006194 13 6 0 2.018636 -0.669725 -0.669573 14 1 0 2.823891 -1.275696 -1.076603 15 6 0 0.797423 1.295716 -0.028334 16 1 0 0.821567 2.389290 -0.050865 17 6 0 2.018626 0.669797 -0.669523 18 1 0 2.823872 1.275812 -1.076508 19 8 0 -1.685600 -1.144924 -0.256374 20 6 0 -2.290243 -0.000009 0.307826 21 1 0 -3.358804 -0.000015 0.059746 22 1 0 -2.169391 -0.000017 1.403930 23 8 0 -1.685628 1.144925 -0.256368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114969 1.1809869 1.0821792 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48768 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02684 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11225 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37307 1.39220 1.48521 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62662 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07264 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18739 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24409 2.26306 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39124 2.41232 2.44113 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48833 2.54457 2.57286 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82171 2.82568 2.86896 2.89868 2.92679 Alpha virt. eigenvalues -- 2.99071 3.15593 4.01864 4.17455 4.21397 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 2 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 3 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 4 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 5 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 6 3S -0.00046 0.00017 -0.00126 0.00328 0.00682 7 3PX -0.00012 0.00027 0.00031 -0.00184 -0.00257 8 3PY -0.00019 0.00004 -0.00080 0.00067 0.00225 9 3PZ -0.00006 -0.00025 -0.00064 -0.00045 -0.00021 10 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 11 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 12 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 13 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 14 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 15 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 16 2 C 1S 0.00001 0.00000 -0.00016 0.70242 -0.70238 17 2S 0.00013 0.00016 -0.00039 0.03512 -0.03655 18 2PX -0.00027 -0.00017 -0.00001 -0.00041 0.00030 19 2PY 0.00010 0.00008 0.00015 -0.00009 -0.00004 20 2PZ 0.00011 0.00006 -0.00001 0.00042 -0.00051 21 3S -0.00181 -0.00106 0.00126 -0.01053 0.02625 22 3PX 0.00135 0.00052 -0.00074 -0.00038 0.00034 23 3PY -0.00028 -0.00035 -0.00050 -0.00064 -0.00514 24 3PZ -0.00053 -0.00009 0.00090 -0.00151 0.00480 25 4XX 0.00019 0.00010 0.00011 -0.00614 0.00587 26 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00582 27 4ZZ 0.00004 0.00002 -0.00005 -0.00609 0.00569 28 4XY -0.00007 -0.00007 0.00003 -0.00006 -0.00001 29 4XZ -0.00007 -0.00005 -0.00014 -0.00009 0.00006 30 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 31 3 H 1S 0.00008 0.00007 0.00005 -0.00019 -0.00015 32 2S 0.00000 0.00009 0.00025 0.00147 -0.00095 33 4 C 1S -0.00001 0.00000 -0.00016 0.70201 0.70279 34 2S -0.00009 0.00019 -0.00039 0.03510 0.03657 35 2PX 0.00023 -0.00023 -0.00001 -0.00041 -0.00030 36 2PY 0.00008 -0.00010 -0.00015 0.00009 -0.00004 37 2PZ -0.00010 0.00009 -0.00001 0.00042 0.00051 38 3S 0.00154 -0.00143 0.00126 -0.01052 -0.02626 39 3PX -0.00120 0.00080 -0.00074 -0.00038 -0.00034 40 3PY -0.00020 0.00040 0.00050 0.00064 -0.00514 41 3PZ 0.00050 -0.00020 0.00090 -0.00151 -0.00480 42 4XX -0.00017 0.00014 0.00011 -0.00614 -0.00587 43 4YY -0.00009 0.00002 -0.00007 -0.00643 -0.00582 44 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 45 4XY -0.00005 0.00008 -0.00003 0.00006 -0.00001 46 4XZ 0.00006 -0.00006 -0.00014 -0.00009 -0.00006 47 4YZ 0.00002 -0.00005 0.00001 0.00011 -0.00003 48 5 H 1S -0.00006 0.00009 0.00005 -0.00019 0.00015 49 2S 0.00003 0.00009 0.00025 0.00147 0.00095 50 6 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 51 2S -0.00003 0.00002 -0.00026 0.00016 0.00019 52 7 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 53 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 54 2PX 0.00005 -0.00001 0.00010 0.00012 0.00015 55 2PY -0.00001 -0.00003 -0.00004 -0.00004 0.00004 56 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 57 3S 0.00017 0.00036 0.00102 0.00002 0.00081 58 3PX -0.00019 -0.00006 -0.00031 -0.00055 -0.00164 59 3PY 0.00008 -0.00004 -0.00011 0.00016 0.00106 60 3PZ -0.00023 -0.00003 -0.00051 -0.00019 -0.00037 61 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 62 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 63 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 64 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00008 65 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00005 66 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 67 8 H 1S -0.00007 0.00003 -0.00009 -0.00002 -0.00019 68 2S 0.00008 -0.00018 -0.00016 -0.00039 -0.00046 69 9 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 70 2S 0.00013 -0.00003 0.00017 0.00048 0.00100 71 10 C 1S 0.00000 -0.00001 -0.00005 -0.00010 0.00017 72 2S 0.00000 -0.00007 -0.00012 -0.00020 0.00046 73 2PX -0.00005 0.00000 0.00010 0.00012 -0.00015 74 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 75 2PZ -0.00003 -0.00001 0.00000 0.00015 -0.00026 76 3S -0.00008 0.00039 0.00102 0.00002 -0.00081 77 3PX 0.00017 -0.00010 -0.00031 -0.00055 0.00164 78 3PY 0.00009 0.00002 0.00011 -0.00016 0.00106 79 3PZ 0.00022 -0.00008 -0.00051 -0.00019 0.00037 80 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 81 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 82 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 83 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 84 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00005 85 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 86 11 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00019 87 2S -0.00011 -0.00016 -0.00016 -0.00039 0.00046 88 12 H 1S -0.00003 -0.00001 0.00000 0.00003 -0.00009 89 2S -0.00013 0.00000 0.00017 0.00048 -0.00100 90 13 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 91 2S -0.00010 0.00010 -0.00009 -0.00022 -0.00022 92 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 93 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 94 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 95 3S 0.00096 -0.00057 0.00015 0.00059 -0.00006 96 3PX -0.00056 0.00032 -0.00033 -0.00023 -0.00018 97 3PY 0.00029 0.00003 0.00029 -0.00011 -0.00053 98 3PZ 0.00018 -0.00006 0.00014 0.00008 0.00009 99 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 100 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 101 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00012 102 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 103 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 104 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00003 105 14 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 106 2S 0.00017 -0.00006 0.00018 0.00000 -0.00004 107 15 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 108 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 109 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 110 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 111 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 112 3S 0.00049 0.00007 -0.00126 0.00329 -0.00682 113 3PX 0.00017 0.00024 0.00031 -0.00184 0.00257 114 3PY -0.00019 0.00000 0.00080 -0.00067 0.00225 115 3PZ 0.00000 -0.00026 -0.00064 -0.00045 0.00021 116 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 117 4YY 0.00003 0.00002 0.00003 -0.00012 0.00023 118 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 119 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 120 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 121 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 122 16 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 123 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 124 17 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 125 2S 0.00012 0.00008 -0.00009 -0.00022 0.00022 126 2PX -0.00003 -0.00001 0.00002 0.00007 -0.00009 127 2PY 0.00001 -0.00002 0.00005 0.00002 0.00004 128 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 129 3S -0.00106 -0.00034 0.00015 0.00059 0.00006 130 3PX 0.00061 0.00019 -0.00033 -0.00023 0.00018 131 3PY 0.00028 -0.00009 -0.00029 0.00011 -0.00053 132 3PZ -0.00019 -0.00002 0.00014 0.00008 -0.00009 133 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 134 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 135 4ZZ 0.00005 0.00005 -0.00003 -0.00011 0.00012 136 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 137 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 138 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 139 18 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 140 2S -0.00018 -0.00002 0.00018 0.00000 0.00004 141 19 O 1S -0.61991 0.77534 -0.00008 -0.00007 -0.00019 142 2S -0.01601 0.02012 -0.00003 -0.00010 -0.00066 143 2PX -0.00020 0.00025 0.00010 -0.00009 -0.00006 144 2PY -0.00053 0.00063 -0.00002 0.00001 -0.00002 145 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 146 3S -0.00840 0.01034 0.00133 0.00108 0.00555 147 3PX -0.00031 0.00024 -0.00062 0.00055 0.00151 148 3PY -0.00018 0.00041 -0.00027 -0.00042 0.00060 149 3PZ 0.00005 -0.00009 0.00032 -0.00027 -0.00005 150 4XX 0.00518 -0.00644 -0.00018 -0.00036 -0.00054 151 4YY 0.00515 -0.00652 -0.00050 -0.00005 -0.00049 152 4ZZ 0.00516 -0.00643 0.00000 -0.00017 -0.00042 153 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 154 4XZ 0.00000 0.00004 0.00017 0.00022 0.00029 155 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 156 20 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 157 2S 0.00004 0.00040 0.04869 -0.00066 0.00000 158 2PX 0.00002 0.00018 0.00080 -0.00003 0.00000 159 2PY 0.00043 -0.00005 0.00000 0.00000 0.00016 160 2PZ -0.00002 -0.00021 -0.00055 -0.00008 0.00000 161 3S -0.00033 -0.00296 -0.01388 0.00267 0.00000 162 3PX -0.00006 -0.00054 -0.00080 0.00169 0.00000 163 3PY -0.00120 0.00013 0.00000 0.00000 0.00002 164 3PZ 0.00007 0.00067 -0.00020 -0.00042 0.00000 165 4XX 0.00001 0.00008 -0.00873 0.00008 0.00000 166 4YY 0.00004 0.00037 -0.00871 -0.00002 0.00000 167 4ZZ 0.00001 0.00008 -0.00878 -0.00010 0.00000 168 4XY 0.00012 -0.00001 0.00000 0.00000 0.00001 169 4XZ -0.00001 -0.00008 -0.00005 -0.00021 0.00000 170 4YZ -0.00015 0.00002 0.00000 0.00000 0.00004 171 21 H 1S 0.00002 0.00017 -0.00018 -0.00001 0.00000 172 2S 0.00001 0.00012 0.00230 0.00035 0.00000 173 22 H 1S 0.00001 0.00013 -0.00003 -0.00017 0.00000 174 2S 0.00001 0.00006 0.00294 -0.00031 0.00000 175 23 O 1S 0.77534 0.61992 -0.00008 -0.00007 0.00019 176 2S 0.02005 0.01610 -0.00003 -0.00010 0.00066 177 2PX 0.00025 0.00020 0.00010 -0.00009 0.00006 178 2PY -0.00066 -0.00050 0.00002 -0.00001 -0.00002 179 2PZ 0.00004 0.00005 -0.00006 0.00005 0.00000 180 3S 0.01047 0.00824 0.00133 0.00109 -0.00555 181 3PX 0.00035 0.00016 -0.00062 0.00055 -0.00151 182 3PY -0.00027 -0.00036 0.00027 0.00042 0.00060 183 3PZ -0.00007 -0.00008 0.00032 -0.00027 0.00005 184 4XX -0.00647 -0.00514 -0.00018 -0.00036 0.00054 185 4YY -0.00646 -0.00523 -0.00050 -0.00005 0.00049 186 4ZZ -0.00644 -0.00513 0.00000 -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 -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 1 1 C 1S 0.70264 0.70207 -0.01275 0.01150 -0.00701 2 2S 0.03817 0.03555 -0.00056 0.00047 -0.00043 3 2PX -0.00002 0.00002 -0.00007 -0.00012 0.00001 4 2PY 0.00085 0.00023 0.00000 0.00001 0.00001 5 2PZ 0.00013 -0.00002 0.00002 0.00010 -0.00005 6 3S -0.03156 -0.01489 0.00092 -0.00278 0.00223 7 3PX 0.00092 0.00042 0.00082 -0.00043 -0.00006 8 3PY -0.01053 -0.00135 -0.00005 -0.00073 -0.00022 9 3PZ -0.00025 -0.00010 -0.00039 0.00022 0.00151 10 4XX -0.00581 -0.00629 -0.00004 0.00007 -0.00009 11 4YY -0.00552 -0.00601 0.00016 0.00002 0.00001 12 4ZZ -0.00571 -0.00629 0.00002 -0.00001 -0.00019 13 4XY 0.00000 0.00002 -0.00003 0.00009 -0.00001 14 4XZ -0.00001 -0.00001 0.00007 -0.00010 0.00001 15 4YZ 0.00003 -0.00001 0.00002 -0.00004 -0.00003 16 2 C 1S 0.00168 -0.00156 0.00002 0.00001 0.00002 17 2S 0.00120 -0.00045 -0.00021 -0.00020 -0.00023 18 2PX -0.00025 0.00005 -0.00008 -0.00009 -0.00005 19 2PY 0.00009 0.00008 0.00001 -0.00005 0.00012 20 2PZ -0.00009 -0.00004 0.00005 0.00005 -0.00016 21 3S -0.01490 0.00408 0.00026 0.00024 0.00071 22 3PX -0.00260 0.00092 0.00129 0.00200 -0.00014 23 3PY 0.00197 0.00044 -0.00017 -0.00048 -0.00017 24 3PZ -0.00516 0.00127 -0.00038 -0.00136 0.00095 25 4XX 0.00000 -0.00017 -0.00004 -0.00006 -0.00004 26 4YY 0.00013 -0.00015 -0.00008 -0.00009 -0.00011 27 4ZZ 0.00013 -0.00019 -0.00009 -0.00008 -0.00002 28 4XY 0.00011 -0.00013 0.00004 -0.00005 0.00001 29 4XZ 0.00007 -0.00007 0.00010 0.00006 -0.00001 30 4YZ 0.00010 -0.00006 -0.00004 -0.00001 0.00004 31 3 H 1S 0.00021 -0.00008 -0.00013 -0.00024 0.00005 32 2S -0.00072 0.00004 -0.00008 -0.00027 0.00053 33 4 C 1S -0.00168 -0.00156 0.00002 -0.00001 0.00002 34 2S -0.00120 -0.00045 -0.00021 0.00020 -0.00023 35 2PX 0.00025 0.00005 -0.00008 0.00009 -0.00005 36 2PY 0.00009 -0.00008 -0.00001 -0.00005 -0.00012 37 2PZ 0.00009 -0.00004 0.00005 -0.00005 -0.00016 38 3S 0.01490 0.00408 0.00026 -0.00024 0.00070 39 3PX 0.00260 0.00092 0.00129 -0.00200 -0.00014 40 3PY 0.00197 -0.00044 0.00017 -0.00048 0.00017 41 3PZ 0.00516 0.00127 -0.00038 0.00136 0.00095 42 4XX 0.00000 -0.00017 -0.00004 0.00006 -0.00004 43 4YY -0.00013 -0.00015 -0.00008 0.00009 -0.00011 44 4ZZ -0.00013 -0.00019 -0.00009 0.00008 -0.00002 45 4XY 0.00011 0.00013 -0.00004 -0.00005 -0.00001 46 4XZ -0.00007 -0.00007 0.00010 -0.00006 -0.00001 47 4YZ 0.00010 0.00006 0.00004 -0.00001 -0.00004 48 5 H 1S -0.00021 -0.00008 -0.00013 0.00024 0.00005 49 2S 0.00072 0.00004 -0.00008 0.00027 0.00052 50 6 H 1S -0.00012 -0.00002 -0.00006 0.00003 -0.00015 51 2S -0.00042 0.00181 -0.00004 0.00010 -0.00023 52 7 C 1S 0.00693 0.00683 -0.00187 0.00212 0.70113 53 2S -0.00011 0.00011 -0.00041 0.00055 0.03527 54 2PX 0.00002 0.00002 -0.00014 0.00013 -0.00003 55 2PY 0.00007 -0.00003 -0.00011 -0.00004 0.00003 56 2PZ -0.00049 -0.00006 0.00010 -0.00013 -0.00019 57 3S 0.01035 0.00341 0.00071 -0.00185 -0.01015 58 3PX 0.00028 0.00001 0.00064 -0.00138 0.00016 59 3PY 0.00067 -0.00049 0.00023 -0.00095 0.00097 60 3PZ -0.00408 -0.00141 -0.00070 0.00079 0.00090 61 4XX -0.00009 -0.00019 -0.00010 0.00008 -0.00624 62 4YY -0.00012 -0.00017 -0.00010 0.00009 -0.00663 63 4ZZ -0.00005 -0.00026 0.00001 0.00004 -0.00638 64 4XY 0.00003 0.00003 -0.00002 -0.00004 -0.00001 65 4XZ 0.00000 0.00001 -0.00005 0.00004 0.00001 66 4YZ -0.00013 -0.00015 0.00000 0.00006 -0.00009 67 8 H 1S -0.00035 -0.00015 0.00002 -0.00006 -0.00010 68 2S -0.00004 -0.00005 0.00054 -0.00075 0.00200 69 9 H 1S -0.00032 -0.00010 -0.00012 0.00025 -0.00012 70 2S -0.00018 -0.00008 -0.00007 0.00017 0.00173 71 10 C 1S -0.00693 0.00683 -0.00187 -0.00212 0.70304 72 2S 0.00011 0.00011 -0.00041 -0.00055 0.03537 73 2PX -0.00002 0.00002 -0.00014 -0.00013 -0.00003 74 2PY 0.00007 0.00003 0.00011 -0.00004 -0.00003 75 2PZ 0.00049 -0.00006 0.00010 0.00013 -0.00019 76 3S -0.01035 0.00341 0.00071 0.00185 -0.01020 77 3PX -0.00028 0.00001 0.00064 0.00138 0.00016 78 3PY 0.00067 0.00049 -0.00023 -0.00095 -0.00096 79 3PZ 0.00408 -0.00141 -0.00070 -0.00079 0.00091 80 4XX 0.00009 -0.00019 -0.00010 -0.00008 -0.00625 81 4YY 0.00012 -0.00017 -0.00010 -0.00009 -0.00664 82 4ZZ 0.00005 -0.00026 0.00001 -0.00004 -0.00640 83 4XY 0.00003 -0.00003 0.00002 -0.00004 0.00001 84 4XZ 0.00000 0.00001 -0.00005 -0.00004 0.00001 85 4YZ -0.00013 0.00015 0.00000 0.00006 0.00009 86 11 H 1S 0.00035 -0.00015 0.00002 0.00006 -0.00010 87 2S 0.00004 -0.00005 0.00054 0.00075 0.00201 88 12 H 1S 0.00032 -0.00010 -0.00012 -0.00025 -0.00012 89 2S 0.00018 -0.00008 -0.00007 -0.00017 0.00173 90 13 C 1S 0.01138 0.01267 0.70183 -0.70213 0.00161 91 2S 0.00022 0.00043 0.03482 -0.03587 -0.00022 92 2PX -0.00015 0.00003 -0.00027 0.00036 0.00008 93 2PY 0.00008 -0.00001 -0.00014 -0.00026 -0.00009 94 2PZ 0.00011 -0.00001 0.00012 -0.00017 -0.00008 95 3S 0.01248 0.00279 -0.00690 0.01865 0.00059 96 3PX -0.00641 -0.00131 0.00103 -0.00329 -0.00055 97 3PY 0.00241 -0.00035 0.00031 0.00516 0.00031 98 3PZ 0.00323 0.00066 -0.00048 0.00161 0.00035 99 4XX -0.00016 -0.00024 -0.00664 0.00634 -0.00014 100 4YY -0.00016 -0.00015 -0.00657 0.00611 -0.00010 101 4ZZ -0.00018 -0.00024 -0.00669 0.00643 -0.00006 102 4XY -0.00012 -0.00016 -0.00011 0.00000 0.00006 103 4XZ -0.00003 0.00001 -0.00005 0.00008 -0.00007 104 4YZ 0.00006 0.00009 0.00006 0.00000 0.00003 105 14 H 1S 0.00011 -0.00012 -0.00039 0.00039 0.00006 106 2S 0.00165 0.00028 0.00111 -0.00013 0.00026 107 15 C 1S -0.70261 0.70209 -0.01275 -0.01150 -0.00703 108 2S -0.03817 0.03555 -0.00056 -0.00047 -0.00043 109 2PX 0.00002 0.00002 -0.00007 0.00012 0.00001 110 2PY 0.00085 -0.00023 0.00000 0.00001 -0.00001 111 2PZ -0.00013 -0.00002 0.00002 -0.00010 -0.00005 112 3S 0.03155 -0.01489 0.00092 0.00278 0.00224 113 3PX -0.00092 0.00042 0.00082 0.00043 -0.00006 114 3PY -0.01053 0.00135 0.00005 -0.00073 0.00022 115 3PZ 0.00025 -0.00010 -0.00039 -0.00022 0.00151 116 4XX 0.00581 -0.00629 -0.00004 -0.00007 -0.00009 117 4YY 0.00552 -0.00601 0.00016 -0.00002 0.00001 118 4ZZ 0.00571 -0.00629 0.00002 0.00001 -0.00019 119 4XY 0.00000 -0.00002 0.00003 0.00009 0.00001 120 4XZ 0.00001 -0.00001 0.00007 0.00010 0.00001 121 4YZ 0.00003 0.00001 -0.00002 -0.00004 0.00003 122 16 H 1S 0.00012 -0.00002 -0.00006 -0.00003 -0.00015 123 2S 0.00042 0.00181 -0.00004 -0.00010 -0.00023 124 17 C 1S -0.01138 0.01267 0.70172 0.70224 0.00162 125 2S -0.00022 0.00043 0.03482 0.03587 -0.00022 126 2PX 0.00015 0.00003 -0.00027 -0.00036 0.00008 127 2PY 0.00008 0.00001 0.00014 -0.00026 0.00009 128 2PZ -0.00011 -0.00001 0.00012 0.00017 -0.00008 129 3S -0.01248 0.00279 -0.00690 -0.01866 0.00060 130 3PX 0.00641 -0.00131 0.00103 0.00329 -0.00056 131 3PY 0.00241 0.00035 -0.00031 0.00516 -0.00031 132 3PZ -0.00323 0.00066 -0.00048 -0.00161 0.00035 133 4XX 0.00016 -0.00024 -0.00664 -0.00634 -0.00014 134 4YY 0.00016 -0.00015 -0.00656 -0.00611 -0.00010 135 4ZZ 0.00018 -0.00024 -0.00669 -0.00644 -0.00006 136 4XY -0.00012 0.00016 0.00011 0.00000 -0.00006 137 4XZ 0.00003 0.00001 -0.00005 -0.00008 -0.00007 138 4YZ 0.00006 -0.00009 -0.00006 0.00000 -0.00003 139 18 H 1S -0.00011 -0.00012 -0.00039 -0.00039 0.00006 140 2S -0.00164 0.00028 0.00111 0.00013 0.00026 141 19 O 1S 0.00005 0.00000 -0.00006 0.00007 0.00007 142 2S 0.00030 -0.00001 -0.00027 0.00030 0.00032 143 2PX -0.00003 -0.00003 -0.00004 0.00004 0.00003 144 2PY -0.00001 0.00001 -0.00001 -0.00001 0.00001 145 2PZ 0.00003 -0.00002 0.00003 -0.00003 0.00002 146 3S -0.00243 -0.00018 0.00146 -0.00188 -0.00179 147 3PX -0.00125 -0.00022 0.00048 -0.00065 -0.00036 148 3PY -0.00039 0.00003 0.00016 -0.00004 -0.00041 149 3PZ -0.00003 0.00021 -0.00025 0.00028 -0.00022 150 4XX -0.00003 -0.00003 -0.00012 0.00011 0.00017 151 4YY 0.00010 -0.00006 -0.00018 0.00021 0.00014 152 4ZZ 0.00018 0.00002 -0.00018 0.00019 0.00022 153 4XY -0.00010 -0.00003 0.00004 -0.00003 -0.00004 154 4XZ 0.00003 0.00004 -0.00003 0.00002 -0.00001 155 4YZ -0.00003 -0.00002 -0.00002 0.00001 -0.00003 156 20 C 1S 0.00000 0.00003 -0.00001 0.00000 -0.00001 157 2S 0.00000 0.00021 -0.00008 0.00000 -0.00013 158 2PX 0.00000 0.00010 0.00000 0.00000 -0.00009 159 2PY -0.00012 0.00000 0.00000 0.00002 0.00000 160 2PZ 0.00000 0.00007 0.00003 0.00000 -0.00011 161 3S 0.00000 -0.00094 0.00027 0.00000 0.00145 162 3PX 0.00000 -0.00089 -0.00008 0.00000 0.00089 163 3PY 0.00033 0.00000 0.00000 0.00011 0.00000 164 3PZ 0.00000 -0.00034 -0.00004 0.00000 0.00030 165 4XX 0.00000 0.00002 -0.00002 0.00000 -0.00013 166 4YY 0.00000 0.00007 0.00002 0.00000 -0.00004 167 4ZZ 0.00000 0.00007 -0.00004 0.00000 -0.00005 168 4XY -0.00002 0.00000 0.00000 0.00001 0.00000 169 4XZ 0.00000 0.00003 0.00000 0.00000 -0.00005 170 4YZ -0.00003 0.00000 0.00000 -0.00002 0.00000 171 21 H 1S 0.00000 -0.00004 -0.00002 0.00000 0.00002 172 2S 0.00000 -0.00038 -0.00007 0.00000 0.00030 173 22 H 1S 0.00000 0.00014 0.00003 0.00000 -0.00012 174 2S 0.00000 0.00034 -0.00011 0.00000 -0.00068 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 -0.00004 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 -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 1 1 C 1S -0.00710 -0.00930 -0.01051 -0.09068 0.00507 2 2S -0.00020 0.01629 0.01496 0.16420 -0.00815 3 2PX -0.00004 -0.01094 -0.01312 0.00737 -0.05720 4 2PY 0.00005 0.00466 0.00115 0.04479 -0.00538 5 2PZ 0.00021 -0.00323 -0.00425 -0.00514 -0.04805 6 3S 0.00131 0.00953 0.03475 0.14286 -0.01163 7 3PX 0.00040 -0.00004 -0.00939 0.00202 -0.00864 8 3PY -0.00062 0.00233 0.01386 0.02680 -0.00609 9 3PZ 0.00157 -0.00129 0.00322 -0.00194 -0.01418 10 4XX -0.00003 0.00230 0.00304 -0.00176 0.00320 11 4YY -0.00002 0.00001 -0.00044 0.00067 -0.00033 12 4ZZ -0.00013 -0.00005 -0.00052 -0.00148 -0.00201 13 4XY 0.00001 -0.00095 -0.00110 0.00139 -0.00467 14 4XZ 0.00001 0.00131 0.00131 -0.00059 0.00556 15 4YZ -0.00003 -0.00053 -0.00043 -0.00080 -0.00354 16 2 C 1S 0.00002 -0.05304 0.04541 -0.05743 -0.10453 17 2S 0.00055 0.09768 -0.09328 0.11118 0.20776 18 2PX 0.00002 -0.05817 0.06309 0.05034 -0.01770 19 2PY 0.00003 -0.00751 -0.03485 -0.01744 -0.03404 20 2PZ 0.00020 0.02904 -0.03088 0.01522 -0.01729 21 3S -0.00338 0.03688 0.01261 0.06920 0.16452 22 3PX 0.00016 0.00425 -0.01609 0.00737 0.00408 23 3PY 0.00090 -0.00320 -0.01272 -0.00447 -0.01323 24 3PZ -0.00245 -0.00086 0.02256 -0.00118 -0.00303 25 4XX 0.00008 0.00718 -0.00933 -0.00180 -0.00527 26 4YY 0.00011 -0.00159 0.00861 0.00116 0.00310 27 4ZZ 0.00008 -0.00273 0.00074 -0.00115 -0.00365 28 4XY 0.00001 -0.00156 0.00512 0.00074 -0.00161 29 4XZ -0.00001 -0.00774 0.00811 0.00459 -0.00130 30 4YZ 0.00006 -0.00011 -0.00185 -0.00056 -0.00129 31 3 H 1S -0.00007 0.01519 -0.01734 0.02646 0.06721 32 2S -0.00090 0.00001 0.00339 0.00090 0.01589 33 4 C 1S -0.00002 -0.05303 -0.04541 -0.05743 -0.10454 34 2S -0.00055 0.09767 0.09328 0.11118 0.20778 35 2PX -0.00002 -0.05817 -0.06309 0.05034 -0.01769 36 2PY 0.00003 0.00751 -0.03485 0.01744 0.03403 37 2PZ -0.00020 0.02905 0.03088 0.01522 -0.01728 38 3S 0.00339 0.03688 -0.01261 0.06920 0.16454 39 3PX -0.00016 0.00425 0.01608 0.00737 0.00408 40 3PY 0.00090 0.00320 -0.01272 0.00447 0.01323 41 3PZ 0.00245 -0.00086 -0.02256 -0.00118 -0.00303 42 4XX -0.00008 0.00718 0.00933 -0.00180 -0.00527 43 4YY -0.00011 -0.00159 -0.00861 0.00116 0.00310 44 4ZZ -0.00008 -0.00273 -0.00074 -0.00115 -0.00365 45 4XY 0.00001 0.00156 0.00512 -0.00074 0.00161 46 4XZ 0.00001 -0.00774 -0.00811 0.00459 -0.00130 47 4YZ 0.00006 0.00011 -0.00185 0.00056 0.00129 48 5 H 1S 0.00007 0.01519 0.01734 0.02646 0.06721 49 2S 0.00091 0.00001 -0.00339 0.00090 0.01589 50 6 H 1S -0.00011 0.00269 0.00433 0.03613 -0.00140 51 2S -0.00047 0.00214 0.00483 0.00905 -0.00165 52 7 C 1S 0.70328 -0.00411 -0.00286 -0.06447 0.06240 53 2S 0.03606 0.00623 0.00455 0.12028 -0.11898 54 2PX -0.00001 -0.00211 -0.00222 0.00396 -0.01052 55 2PY 0.00005 0.00007 -0.00217 0.01691 -0.02258 56 2PZ -0.00025 -0.00345 -0.00254 -0.03762 -0.00449 57 3S -0.01877 0.00408 -0.00382 0.08157 -0.09592 58 3PX 0.00005 -0.00194 -0.00008 0.00092 -0.00165 59 3PY -0.00286 0.00160 0.00149 0.00078 -0.00626 60 3PZ 0.00151 -0.00249 0.00177 -0.00027 -0.00157 61 4XX -0.00601 0.00001 0.00040 -0.00215 0.00031 62 4YY -0.00598 -0.00024 -0.00047 0.00103 -0.00177 63 4ZZ -0.00612 0.00019 0.00013 0.00229 0.00278 64 4XY 0.00001 0.00005 0.00009 -0.00001 0.00003 65 4XZ 0.00002 0.00048 0.00055 -0.00050 0.00096 66 4YZ 0.00003 0.00018 0.00024 -0.00011 0.00116 67 8 H 1S 0.00024 0.00257 0.00301 0.02731 -0.03451 68 2S 0.00198 0.00205 0.00263 -0.00005 -0.00924 69 9 H 1S 0.00021 0.00096 0.00081 0.02846 -0.04006 70 2S 0.00185 0.00137 0.00064 0.00089 -0.01015 71 10 C 1S -0.70137 -0.00411 0.00286 -0.06447 0.06241 72 2S -0.03597 0.00623 -0.00455 0.12028 -0.11900 73 2PX 0.00001 -0.00211 0.00222 0.00396 -0.01052 74 2PY 0.00005 -0.00007 -0.00217 -0.01691 0.02257 75 2PZ 0.00025 -0.00345 0.00254 -0.03762 -0.00448 76 3S 0.01875 0.00408 0.00382 0.08157 -0.09593 77 3PX -0.00005 -0.00195 0.00008 0.00092 -0.00165 78 3PY -0.00286 -0.00160 0.00149 -0.00078 0.00625 79 3PZ -0.00151 -0.00249 -0.00177 -0.00027 -0.00156 80 4XX 0.00599 0.00001 -0.00040 -0.00215 0.00031 81 4YY 0.00596 -0.00024 0.00047 0.00103 -0.00176 82 4ZZ 0.00611 0.00018 -0.00013 0.00229 0.00278 83 4XY 0.00001 -0.00005 0.00009 0.00001 -0.00003 84 4XZ -0.00002 0.00048 -0.00055 -0.00050 0.00096 85 4YZ 0.00003 -0.00018 0.00024 0.00011 -0.00116 86 11 H 1S -0.00024 0.00257 -0.00301 0.02731 -0.03452 87 2S -0.00198 0.00205 -0.00262 -0.00005 -0.00924 88 12 H 1S -0.00021 0.00096 -0.00081 0.02846 -0.04007 89 2S -0.00184 0.00137 -0.00064 0.00089 -0.01015 90 13 C 1S 0.00183 -0.00217 -0.00091 -0.08384 0.04578 91 2S -0.00035 0.00600 0.00428 0.15897 -0.08724 92 2PX 0.00012 -0.00315 -0.00221 -0.04276 -0.00772 93 2PY 0.00004 0.00090 -0.00152 0.03797 -0.02982 94 2PZ -0.00003 0.00074 0.00042 0.02160 -0.01287 95 3S 0.00357 -0.00264 -0.02106 0.09167 -0.06978 96 3PX -0.00161 0.00386 0.01155 0.00100 -0.00072 97 3PY 0.00172 -0.00058 -0.01213 0.00003 -0.00087 98 3PZ 0.00088 -0.00055 -0.00279 -0.00067 -0.00292 99 4XX -0.00014 0.00025 0.00017 0.00034 0.00306 100 4YY -0.00014 0.00027 0.00004 0.00234 -0.00196 101 4ZZ -0.00007 0.00029 0.00031 -0.00627 0.00291 102 4XY -0.00001 -0.00006 0.00035 -0.00072 0.00076 103 4XZ -0.00008 -0.00022 -0.00007 -0.00512 0.00278 104 4YZ 0.00007 -0.00001 -0.00006 0.00028 -0.00081 105 14 H 1S 0.00009 0.00042 -0.00003 0.02920 -0.02404 106 2S 0.00068 -0.00139 -0.00478 -0.00060 -0.00486 107 15 C 1S 0.00708 -0.00930 0.01051 -0.09068 0.00509 108 2S 0.00020 0.01629 -0.01496 0.16420 -0.00819 109 2PX 0.00004 -0.01094 0.01312 0.00737 -0.05720 110 2PY 0.00005 -0.00466 0.00115 -0.04479 0.00538 111 2PZ -0.00021 -0.00323 0.00425 -0.00514 -0.04805 112 3S -0.00130 0.00953 -0.03475 0.14286 -0.01166 113 3PX -0.00040 -0.00004 0.00939 0.00202 -0.00864 114 3PY -0.00062 -0.00233 0.01386 -0.02680 0.00610 115 3PZ -0.00156 -0.00129 -0.00322 -0.00194 -0.01418 116 4XX 0.00003 0.00230 -0.00304 -0.00176 0.00320 117 4YY 0.00002 0.00001 0.00044 0.00067 -0.00033 118 4ZZ 0.00013 -0.00005 0.00052 -0.00148 -0.00201 119 4XY 0.00001 0.00095 -0.00110 -0.00139 0.00467 120 4XZ -0.00001 0.00131 -0.00131 -0.00059 0.00556 121 4YZ -0.00003 0.00053 -0.00043 0.00080 0.00354 122 16 H 1S 0.00011 0.00269 -0.00433 0.03613 -0.00142 123 2S 0.00047 0.00214 -0.00483 0.00905 -0.00166 124 17 C 1S -0.00182 -0.00217 0.00091 -0.08384 0.04579 125 2S 0.00035 0.00600 -0.00428 0.15897 -0.08725 126 2PX -0.00012 -0.00315 0.00221 -0.04276 -0.00772 127 2PY 0.00004 -0.00090 -0.00152 -0.03797 0.02981 128 2PZ 0.00003 0.00074 -0.00042 0.02160 -0.01287 129 3S -0.00357 -0.00265 0.02106 0.09167 -0.06979 130 3PX 0.00161 0.00386 -0.01155 0.00100 -0.00072 131 3PY 0.00172 0.00058 -0.01213 -0.00003 0.00087 132 3PZ -0.00088 -0.00055 0.00279 -0.00067 -0.00292 133 4XX 0.00014 0.00025 -0.00017 0.00034 0.00306 134 4YY 0.00014 0.00027 -0.00004 0.00234 -0.00196 135 4ZZ 0.00007 0.00029 -0.00031 -0.00627 0.00291 136 4XY -0.00001 0.00006 0.00035 0.00072 -0.00076 137 4XZ 0.00008 -0.00022 0.00007 -0.00512 0.00278 138 4YZ 0.00007 0.00001 -0.00006 -0.00027 0.00081 139 18 H 1S -0.00009 0.00042 0.00003 0.02920 -0.02404 140 2S -0.00068 -0.00140 0.00478 -0.00060 -0.00486 141 19 O 1S 0.00001 -0.13097 -0.15110 0.02219 0.00814 142 2S 0.00007 0.28232 0.32922 -0.04956 -0.01918 143 2PX -0.00001 0.02477 0.03469 0.03478 0.11630 144 2PY -0.00005 0.08273 0.05558 -0.02057 -0.03974 145 2PZ -0.00002 0.00434 0.00023 -0.01505 -0.07689 146 3S -0.00092 0.29060 0.35900 -0.05754 -0.02179 147 3PX -0.00055 0.01360 0.03126 0.01527 0.05225 148 3PY 0.00005 0.04972 0.03362 -0.01137 -0.01888 149 3PZ 0.00007 0.00243 -0.00429 -0.00670 -0.03505 150 4XX -0.00007 0.00099 0.00276 0.00346 0.00603 151 4YY 0.00002 0.00592 -0.00183 -0.00250 -0.00599 152 4ZZ 0.00004 -0.00629 -0.00650 0.00065 -0.00040 153 4XY -0.00001 0.00031 0.00213 0.00331 0.00910 154 4XZ -0.00004 -0.00610 -0.00647 -0.00013 -0.00264 155 4YZ 0.00003 0.00361 0.00164 -0.00196 -0.00682 156 20 C 1S 0.00000 -0.08663 0.00000 0.03490 0.10034 157 2S 0.00000 0.16724 0.00000 -0.07099 -0.20762 158 2PX 0.00000 0.06532 0.00000 -0.00808 0.01139 159 2PY 0.00005 0.00000 -0.13237 0.00000 0.00000 160 2PZ 0.00000 -0.05544 0.00000 0.01562 0.00044 161 3S 0.00000 0.03287 0.00000 -0.03732 -0.15103 162 3PX 0.00000 -0.01025 0.00000 0.00369 0.00402 163 3PY 0.00023 0.00000 -0.00862 0.00000 0.00000 164 3PZ 0.00000 0.01302 0.00000 -0.00176 -0.00812 165 4XX 0.00000 -0.00081 0.00000 0.00217 0.00468 166 4YY 0.00000 0.00793 0.00000 -0.00251 -0.00214 167 4ZZ 0.00000 -0.00449 0.00000 0.00143 0.00349 168 4XY 0.00003 0.00000 -0.01866 0.00000 0.00000 169 4XZ 0.00000 -0.00848 0.00000 0.00114 -0.00252 170 4YZ -0.00002 0.00000 0.01687 0.00000 0.00000 171 21 H 1S 0.00000 0.02592 0.00000 -0.01765 -0.06721 172 2S 0.00000 0.00181 0.00000 -0.00176 -0.01688 173 22 H 1S 0.00000 0.02672 0.00000 -0.01414 -0.06312 174 2S 0.00000 -0.00319 0.00000 0.00171 -0.01390 175 23 O 1S -0.00001 -0.13097 0.15110 0.02219 0.00814 176 2S -0.00007 0.28232 -0.32922 -0.04956 -0.01917 177 2PX 0.00001 0.02478 -0.03469 0.03478 0.11630 178 2PY -0.00005 -0.08273 0.05558 0.02057 0.03974 179 2PZ 0.00002 0.00434 -0.00023 -0.01505 -0.07688 180 3S 0.00091 0.29061 -0.35899 -0.05754 -0.02178 181 3PX 0.00055 0.01360 -0.03126 0.01527 0.05225 182 3PY 0.00005 -0.04972 0.03362 0.01137 0.01888 183 3PZ -0.00007 0.00243 0.00429 -0.00670 -0.03505 184 4XX 0.00008 0.00099 -0.00276 0.00346 0.00603 185 4YY -0.00002 0.00592 0.00184 -0.00250 -0.00599 186 4ZZ -0.00004 -0.00629 0.00650 0.00065 -0.00040 187 4XY -0.00001 -0.00031 0.00213 -0.00331 -0.00910 188 4XZ 0.00004 -0.00610 0.00647 -0.00013 -0.00264 189 4YZ 0.00003 -0.00362 0.00164 0.00196 0.00682 16 17 18 19 20 O O O O O Eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 1 1 C 1S -0.12156 0.00582 -0.04700 -0.00702 -0.08604 2 2S 0.23435 -0.01280 0.09375 0.01411 0.17562 3 2PX 0.00092 0.05457 -0.03974 0.05808 0.01206 4 2PY -0.00056 0.00762 0.00358 -0.00151 -0.08338 5 2PZ -0.00189 -0.07233 -0.03958 0.10266 0.00609 6 3S 0.20006 -0.00383 0.08992 0.01061 0.17548 7 3PX 0.00600 0.00765 -0.00243 0.01590 -0.00002 8 3PY 0.00237 0.00746 0.00206 -0.00185 -0.02835 9 3PZ -0.00437 -0.01400 -0.01117 0.03410 0.00006 10 4XX -0.00248 0.00477 -0.00425 -0.00544 -0.00467 11 4YY -0.00110 0.00071 0.00166 0.00016 0.00342 12 4ZZ -0.00124 -0.00571 -0.00341 0.00457 -0.00753 13 4XY 0.00027 0.00531 -0.00428 0.00187 0.00091 14 4XZ -0.00002 -0.00321 0.00299 -0.00544 -0.00108 15 4YZ -0.00004 -0.00633 -0.00248 0.00352 0.00160 16 2 C 1S 0.04897 0.01144 -0.03487 -0.08671 0.05228 17 2S -0.09517 -0.02258 0.06796 0.18246 -0.10830 18 2PX -0.05624 0.00974 0.13032 -0.01037 0.01774 19 2PY -0.04814 0.00081 -0.05575 0.09186 0.13811 20 2PZ -0.01855 -0.01901 -0.01802 -0.03071 0.08819 21 3S -0.08913 -0.02259 0.07708 0.16245 -0.10659 22 3PX -0.01143 0.00340 0.03427 0.00717 -0.00176 23 3PY -0.00605 0.00023 -0.01410 0.02482 0.04541 24 3PZ -0.00689 -0.00963 0.00143 -0.01956 0.02733 25 4XX -0.00125 0.00186 -0.00955 -0.00029 0.01144 26 4YY 0.00559 -0.00022 0.00296 -0.00999 -0.00461 27 4ZZ -0.00142 -0.00141 0.00101 0.00135 0.00092 28 4XY -0.00426 0.00018 0.00601 -0.00244 -0.00141 29 4XZ -0.00544 -0.00073 0.00857 -0.00136 0.00096 30 4YZ -0.00113 -0.00010 -0.00258 -0.00326 0.00527 31 3 H 1S -0.03208 -0.00057 0.02669 0.09272 -0.05624 32 2S -0.00705 -0.00148 0.00933 0.03277 -0.02444 33 4 C 1S -0.04895 0.01144 -0.03488 0.08671 0.05228 34 2S 0.09513 -0.02258 0.06796 -0.18246 -0.10829 35 2PX 0.05624 0.00974 0.13032 0.01038 0.01774 36 2PY -0.04815 -0.00081 0.05574 0.09185 -0.13812 37 2PZ 0.01855 -0.01901 -0.01802 0.03071 0.08818 38 3S 0.08910 -0.02259 0.07708 -0.16245 -0.10658 39 3PX 0.01143 0.00340 0.03427 -0.00717 -0.00176 40 3PY -0.00605 -0.00023 0.01409 0.02482 -0.04542 41 3PZ 0.00689 -0.00963 0.00143 0.01956 0.02733 42 4XX 0.00125 0.00186 -0.00955 0.00029 0.01144 43 4YY -0.00559 -0.00022 0.00296 0.00999 -0.00461 44 4ZZ 0.00142 -0.00141 0.00101 -0.00135 0.00092 45 4XY -0.00426 -0.00018 -0.00601 -0.00244 0.00141 46 4XZ 0.00544 -0.00073 0.00857 0.00136 0.00096 47 4YZ -0.00113 0.00010 0.00258 -0.00326 -0.00527 48 5 H 1S 0.03207 -0.00057 0.02669 -0.09271 -0.05624 49 2S 0.00705 -0.00148 0.00933 -0.03277 -0.02444 50 6 H 1S 0.07730 -0.00547 0.03276 0.00573 0.10607 51 2S 0.01784 0.00025 0.00990 0.00194 0.04866 52 7 C 1S -0.05625 0.10468 0.03463 -0.07891 0.03598 53 2S 0.10751 -0.19939 -0.06701 0.15804 -0.07264 54 2PX 0.00317 0.01205 -0.01377 0.00899 0.00910 55 2PY -0.05233 -0.03592 -0.02279 -0.07867 -0.06602 56 2PZ -0.04294 -0.00996 -0.04348 0.00830 -0.08105 57 3S 0.09126 -0.17757 -0.06892 0.15177 -0.07254 58 3PX -0.00019 0.00634 -0.00634 0.00252 0.00274 59 3PY -0.01556 -0.00657 -0.00549 -0.02469 -0.02152 60 3PZ -0.00670 -0.00057 -0.01043 0.00649 -0.02662 61 4XX 0.00009 0.00079 -0.00147 0.00424 -0.00250 62 4YY -0.00672 -0.00314 -0.00148 -0.00886 -0.00224 63 4ZZ 0.00612 0.00404 0.00491 0.00028 0.00722 64 4XY -0.00021 -0.00006 -0.00023 -0.00070 -0.00006 65 4XZ -0.00047 -0.00138 0.00012 -0.00051 -0.00088 66 4YZ 0.00318 0.00170 0.00147 -0.00196 0.00454 67 8 H 1S 0.03447 -0.06659 -0.02298 0.07014 -0.03632 68 2S 0.00444 -0.01191 -0.00728 0.02784 -0.01466 69 9 H 1S 0.03498 -0.05982 -0.03570 0.07638 -0.03386 70 2S 0.00615 -0.01457 -0.01367 0.02890 -0.01493 71 10 C 1S 0.05624 0.10468 0.03462 0.07891 0.03599 72 2S -0.10749 -0.19940 -0.06700 -0.15804 -0.07266 73 2PX -0.00316 0.01205 -0.01377 -0.00899 0.00910 74 2PY -0.05233 0.03593 0.02280 -0.07867 0.06601 75 2PZ 0.04293 -0.00996 -0.04348 -0.00831 -0.08105 76 3S -0.09125 -0.17757 -0.06892 -0.15177 -0.07256 77 3PX 0.00019 0.00634 -0.00634 -0.00252 0.00274 78 3PY -0.01556 0.00657 0.00549 -0.02469 0.02151 79 3PZ 0.00670 -0.00057 -0.01043 -0.00649 -0.02662 80 4XX -0.00009 0.00079 -0.00146 -0.00424 -0.00250 81 4YY 0.00672 -0.00314 -0.00148 0.00886 -0.00224 82 4ZZ -0.00612 0.00404 0.00491 -0.00028 0.00722 83 4XY -0.00021 0.00006 0.00023 -0.00070 0.00006 84 4XZ 0.00047 -0.00138 0.00012 0.00051 -0.00088 85 4YZ 0.00318 -0.00170 -0.00147 -0.00196 -0.00454 86 11 H 1S -0.03447 -0.06659 -0.02298 -0.07014 -0.03633 87 2S -0.00444 -0.01191 -0.00727 -0.02784 -0.01467 88 12 H 1S -0.03498 -0.05982 -0.03570 -0.07638 -0.03387 89 2S -0.00615 -0.01457 -0.01367 -0.02890 -0.01493 90 13 C 1S -0.04808 -0.11326 0.04831 -0.00603 0.02804 91 2S 0.09330 0.21896 -0.09585 0.01104 -0.05587 92 2PX -0.04183 0.00724 -0.06566 0.00553 -0.06035 93 2PY -0.05985 0.07836 -0.05757 -0.00795 -0.09321 94 2PZ 0.02152 -0.01341 0.01377 0.01416 0.04097 95 3S 0.06010 0.16874 -0.09022 0.01681 -0.04973 96 3PX -0.00071 0.00202 -0.01765 -0.00255 -0.01770 97 3PY -0.01353 0.00513 -0.00524 -0.00245 -0.02066 98 3PZ 0.00026 -0.00422 0.00112 0.00650 0.01305 99 4XX 0.00508 -0.00425 0.00588 -0.00108 0.00413 100 4YY -0.00452 0.00535 -0.00346 -0.00054 -0.00170 101 4ZZ -0.00191 -0.01066 0.00294 0.00104 0.00292 102 4XY 0.00353 -0.00300 0.00216 -0.00056 0.00447 103 4XZ -0.00555 -0.00305 0.00125 -0.00184 -0.00246 104 4YZ -0.00187 0.00120 -0.00159 -0.00113 -0.00191 105 14 H 1S 0.02935 0.06283 -0.04526 0.00617 -0.02599 106 2S 0.00581 0.01353 -0.01528 0.00366 -0.00935 107 15 C 1S 0.12156 0.00582 -0.04700 0.00702 -0.08605 108 2S -0.23435 -0.01280 0.09375 -0.01411 0.17563 109 2PX -0.00091 0.05457 -0.03974 -0.05808 0.01207 110 2PY -0.00056 -0.00761 -0.00357 -0.00150 0.08338 111 2PZ 0.00190 -0.07233 -0.03958 -0.10266 0.00608 112 3S -0.20006 -0.00383 0.08992 -0.01061 0.17548 113 3PX -0.00600 0.00765 -0.00243 -0.01590 -0.00002 114 3PY 0.00237 -0.00746 -0.00206 -0.00185 0.02835 115 3PZ 0.00437 -0.01400 -0.01117 -0.03410 0.00006 116 4XX 0.00248 0.00477 -0.00425 0.00544 -0.00467 117 4YY 0.00110 0.00071 0.00166 -0.00016 0.00342 118 4ZZ 0.00124 -0.00571 -0.00341 -0.00457 -0.00753 119 4XY 0.00027 -0.00531 0.00428 0.00187 -0.00091 120 4XZ 0.00002 -0.00321 0.00299 0.00544 -0.00108 121 4YZ -0.00004 0.00633 0.00248 0.00352 -0.00160 122 16 H 1S -0.07730 -0.00547 0.03276 -0.00573 0.10607 123 2S -0.01784 0.00025 0.00990 -0.00194 0.04866 124 17 C 1S 0.04807 -0.11326 0.04831 0.00604 0.02803 125 2S -0.09329 0.21896 -0.09585 -0.01105 -0.05584 126 2PX 0.04183 0.00724 -0.06566 -0.00553 -0.06035 127 2PY -0.05985 -0.07836 0.05757 -0.00794 0.09322 128 2PZ -0.02152 -0.01341 0.01378 -0.01416 0.04098 129 3S -0.06009 0.16874 -0.09022 -0.01682 -0.04971 130 3PX 0.00071 0.00202 -0.01765 0.00255 -0.01770 131 3PY -0.01353 -0.00513 0.00524 -0.00245 0.02066 132 3PZ -0.00026 -0.00423 0.00112 -0.00650 0.01305 133 4XX -0.00509 -0.00425 0.00588 0.00108 0.00413 134 4YY 0.00452 0.00535 -0.00346 0.00054 -0.00170 135 4ZZ 0.00190 -0.01066 0.00294 -0.00104 0.00292 136 4XY 0.00353 0.00300 -0.00216 -0.00056 -0.00447 137 4XZ 0.00555 -0.00305 0.00125 0.00184 -0.00246 138 4YZ -0.00187 -0.00120 0.00159 -0.00113 0.00191 139 18 H 1S -0.02934 0.06283 -0.04526 -0.00617 -0.02598 140 2S -0.00581 0.01353 -0.01528 -0.00366 -0.00934 141 19 O 1S 0.02481 -0.00415 0.05424 -0.02181 -0.04104 142 2S -0.05567 0.00833 -0.12253 0.05185 0.09509 143 2PX 0.04178 -0.02865 -0.09292 -0.14147 0.01405 144 2PY -0.01995 0.01049 0.06023 0.04566 -0.07355 145 2PZ -0.01569 0.00711 0.07684 0.09937 0.01417 146 3S -0.07292 0.01687 -0.17578 0.06188 0.13303 147 3PX 0.01589 -0.01072 -0.04346 -0.06700 0.00159 148 3PY -0.00896 0.00651 0.02805 0.01679 -0.03879 149 3PZ -0.00627 0.00146 0.03389 0.04753 0.01121 150 4XX 0.00347 -0.00171 0.00054 -0.00660 0.00100 151 4YY -0.00062 0.00116 0.00779 0.00284 -0.00611 152 4ZZ 0.00083 -0.00062 0.00269 0.00017 -0.00051 153 4XY 0.00154 -0.00193 -0.00499 -0.00521 -0.00323 154 4XZ -0.00006 -0.00053 0.00013 0.00338 0.00193 155 4YZ -0.00105 0.00076 0.00548 0.00418 0.00166 156 20 C 1S -0.00001 -0.02035 -0.12141 0.00000 0.04215 157 2S 0.00002 0.04202 0.25755 0.00000 -0.08872 158 2PX 0.00000 -0.00621 -0.07185 0.00000 0.02185 159 2PY 0.05583 0.00000 0.00000 -0.15598 0.00001 160 2PZ 0.00000 -0.00912 0.06341 0.00000 -0.01653 161 3S 0.00001 0.03324 0.23676 0.00000 -0.08988 162 3PX 0.00000 -0.00571 -0.02423 0.00000 0.00379 163 3PY 0.00729 0.00000 0.00000 -0.03931 0.00000 164 3PZ 0.00000 0.00182 0.02849 0.00000 -0.00635 165 4XX 0.00000 -0.00160 0.00012 0.00000 -0.00272 166 4YY 0.00000 0.00072 -0.00978 0.00000 0.00875 167 4ZZ 0.00000 -0.00079 0.00033 0.00000 -0.00291 168 4XY 0.00455 0.00000 0.00000 -0.00996 0.00000 169 4XZ 0.00000 -0.00010 0.00694 0.00000 0.00005 170 4YZ -0.00554 0.00000 0.00000 0.01041 0.00000 171 21 H 1S 0.00001 0.01538 0.11429 0.00000 -0.04272 172 2S 0.00000 0.00249 0.03769 0.00000 -0.01680 173 22 H 1S 0.00000 0.00734 0.11182 0.00000 -0.04290 174 2S 0.00000 -0.00561 0.03265 0.00000 -0.01826 175 23 O 1S -0.02481 -0.00415 0.05424 0.02181 -0.04104 176 2S 0.05567 0.00833 -0.12253 -0.05185 0.09509 177 2PX -0.04179 -0.02865 -0.09292 0.14147 0.01403 178 2PY -0.01996 -0.01049 -0.06023 0.04566 0.07354 179 2PZ 0.01570 0.00711 0.07685 -0.09936 0.01418 180 3S 0.07292 0.01687 -0.17578 -0.06188 0.13304 181 3PX -0.01590 -0.01072 -0.04346 0.06700 0.00158 182 3PY -0.00897 -0.00651 -0.02805 0.01679 0.03879 183 3PZ 0.00627 0.00146 0.03389 -0.04752 0.01121 184 4XX -0.00348 -0.00171 0.00054 0.00660 0.00100 185 4YY 0.00062 0.00116 0.00779 -0.00284 -0.00611 186 4ZZ -0.00083 -0.00062 0.00269 -0.00017 -0.00051 187 4XY 0.00154 0.00193 0.00499 -0.00521 0.00323 188 4XZ 0.00006 -0.00053 0.00013 -0.00338 0.00193 189 4YZ -0.00106 -0.00076 -0.00548 0.00418 -0.00166 21 22 23 24 25 O O O O O Eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 1 1 C 1S 0.02372 0.00276 0.00961 0.05892 -0.01622 2 2S -0.04983 -0.00783 -0.01416 -0.12498 0.03878 3 2PX -0.10963 -0.02923 -0.09285 0.08847 0.04478 4 2PY 0.00307 0.12726 -0.08274 0.04783 -0.11458 5 2PZ 0.08952 0.02643 -0.01345 0.02261 0.03727 6 3S -0.04744 -0.00126 -0.04791 -0.13722 0.02722 7 3PX -0.03253 -0.00328 -0.02386 0.03180 0.03919 8 3PY 0.00439 0.06443 -0.05297 0.03120 -0.06629 9 3PZ 0.02762 0.01190 -0.00296 0.01310 0.00292 10 4XX -0.00345 0.00053 0.00398 0.00731 -0.00106 11 4YY -0.00154 -0.00034 -0.00026 -0.00637 0.00344 12 4ZZ 0.00693 -0.00376 0.00048 0.00605 -0.00080 13 4XY -0.00378 -0.00127 -0.00437 0.00285 -0.00370 14 4XZ 0.00579 -0.00225 -0.00134 -0.00425 -0.00176 15 4YZ 0.00313 -0.00036 -0.00013 0.00046 0.00112 16 2 C 1S 0.03664 0.01143 -0.01177 0.00549 -0.00406 17 2S -0.07675 -0.02549 0.02358 -0.01245 0.00643 18 2PX 0.04056 0.01162 0.00110 0.13248 -0.06125 19 2PY -0.03918 -0.10782 0.05832 -0.00199 -0.13215 20 2PZ -0.00805 0.18007 0.07012 0.03911 0.01301 21 3S -0.07754 -0.02849 0.04268 -0.00945 0.01659 22 3PX 0.01213 0.00707 0.01244 0.04117 -0.02282 23 3PY -0.00969 -0.03915 0.02238 -0.00305 -0.05528 24 3PZ -0.00274 0.07428 0.04031 0.01400 0.01898 25 4XX 0.00214 0.00270 -0.00454 -0.00409 0.00027 26 4YY 0.00452 -0.00063 -0.00026 0.00263 0.00298 27 4ZZ -0.00191 -0.00495 0.00339 0.00218 -0.00347 28 4XY 0.00402 0.00024 -0.00063 0.01094 0.01190 29 4XZ 0.00155 -0.00250 -0.00340 0.00770 -0.00303 30 4YZ -0.00030 -0.00137 0.00232 0.00229 -0.00197 31 3 H 1S -0.03092 -0.11310 -0.00972 -0.02146 -0.02854 32 2S -0.01185 -0.06719 -0.00141 -0.01537 -0.01617 33 4 C 1S -0.03664 0.01143 -0.01177 -0.00549 -0.00406 34 2S 0.07676 -0.02549 0.02358 0.01245 0.00643 35 2PX -0.04056 0.01162 0.00110 -0.13248 -0.06124 36 2PY -0.03917 0.10781 -0.05832 -0.00198 0.13215 37 2PZ 0.00804 0.18008 0.07012 -0.03911 0.01301 38 3S 0.07755 -0.02849 0.04268 0.00946 0.01660 39 3PX -0.01213 0.00707 0.01245 -0.04117 -0.02282 40 3PY -0.00969 0.03915 -0.02239 -0.00305 0.05528 41 3PZ 0.00274 0.07428 0.04031 -0.01400 0.01898 42 4XX -0.00214 0.00270 -0.00454 0.00409 0.00027 43 4YY -0.00452 -0.00063 -0.00025 -0.00263 0.00298 44 4ZZ 0.00191 -0.00495 0.00339 -0.00218 -0.00347 45 4XY 0.00402 -0.00024 0.00063 0.01094 -0.01190 46 4XZ -0.00155 -0.00250 -0.00340 -0.00770 -0.00303 47 4YZ -0.00030 0.00137 -0.00232 0.00229 0.00197 48 5 H 1S 0.03093 -0.11310 -0.00972 0.02146 -0.02854 49 2S 0.01186 -0.06719 -0.00141 0.01537 -0.01616 50 6 H 1S -0.02246 -0.06742 0.03416 -0.07902 0.07778 51 2S -0.00851 -0.03488 0.01610 -0.03651 0.03872 52 7 C 1S -0.07208 0.01424 0.00188 -0.03853 0.00233 53 2S 0.14495 -0.02901 -0.00573 0.07963 -0.00652 54 2PX -0.02127 -0.03932 -0.11827 0.02356 0.03780 55 2PY -0.07239 0.03949 -0.03763 -0.03636 -0.06814 56 2PZ 0.02723 -0.08526 0.04684 0.07490 0.01056 57 3S 0.14928 -0.03732 0.00122 0.08647 0.01328 58 3PX -0.00960 -0.01950 -0.05451 0.00817 0.01049 59 3PY -0.02784 0.01658 -0.00934 -0.01714 -0.02866 60 3PZ 0.01399 -0.03024 0.00738 0.03398 0.00086 61 4XX 0.00469 -0.00351 0.00414 0.00581 0.00165 62 4YY -0.00821 -0.00151 -0.00053 -0.00512 -0.00055 63 4ZZ -0.00137 0.00264 -0.00205 -0.00417 0.00111 64 4XY 0.00169 0.00051 0.00123 -0.00164 -0.00118 65 4XZ 0.00192 -0.00047 -0.00071 -0.00010 0.00146 66 4YZ -0.00331 -0.00223 0.00177 -0.00654 0.00261 67 8 H 1S 0.08127 -0.01895 0.07402 0.04724 -0.00631 68 2S 0.03025 -0.01074 0.05480 0.02151 -0.01476 69 9 H 1S 0.06664 -0.05731 -0.02881 0.07269 0.03092 70 2S 0.02584 -0.03327 -0.01087 0.04264 0.02390 71 10 C 1S 0.07208 0.01424 0.00188 0.03853 0.00233 72 2S -0.14494 -0.02901 -0.00573 -0.07962 -0.00652 73 2PX 0.02127 -0.03932 -0.11827 -0.02356 0.03780 74 2PY -0.07239 -0.03949 0.03762 -0.03635 0.06814 75 2PZ -0.02723 -0.08527 0.04685 -0.07490 0.01057 76 3S -0.14927 -0.03732 0.00122 -0.08647 0.01328 77 3PX 0.00960 -0.01950 -0.05451 -0.00818 0.01048 78 3PY -0.02784 -0.01658 0.00933 -0.01714 0.02866 79 3PZ -0.01399 -0.03024 0.00738 -0.03398 0.00087 80 4XX -0.00469 -0.00351 0.00414 -0.00581 0.00165 81 4YY 0.00821 -0.00151 -0.00053 0.00513 -0.00055 82 4ZZ 0.00137 0.00264 -0.00206 0.00417 0.00111 83 4XY 0.00169 -0.00051 -0.00123 -0.00164 0.00118 84 4XZ -0.00192 -0.00047 -0.00071 0.00010 0.00146 85 4YZ -0.00331 0.00223 -0.00177 -0.00654 -0.00261 86 11 H 1S -0.08127 -0.01895 0.07402 -0.04723 -0.00631 87 2S -0.03025 -0.01074 0.05481 -0.02151 -0.01476 88 12 H 1S -0.06663 -0.05731 -0.02881 -0.07269 0.03092 89 2S -0.02584 -0.03327 -0.01087 -0.04264 0.02390 90 13 C 1S 0.08680 0.00193 -0.01391 -0.06734 0.00309 91 2S -0.17608 -0.00165 0.02932 0.13730 -0.00576 92 2PX 0.00251 -0.05369 0.13293 0.08690 0.08819 93 2PY 0.11931 0.07982 -0.02580 -0.09464 -0.14133 94 2PZ 0.00256 0.03540 -0.09307 -0.03258 -0.02303 95 3S -0.15594 -0.02331 0.03734 0.14580 -0.00523 96 3PX -0.00428 -0.01135 0.04038 0.03028 0.03074 97 3PY 0.04638 0.02425 -0.00913 -0.04287 -0.03660 98 3PZ 0.00537 0.00918 -0.03191 -0.00964 -0.00552 99 4XX -0.00429 -0.00097 0.00143 -0.00024 0.00262 100 4YY 0.00674 -0.00071 0.00272 -0.00552 0.00005 101 4ZZ 0.00484 -0.00031 -0.00229 -0.00273 0.00216 102 4XY 0.00272 -0.00172 -0.00066 -0.01125 0.00116 103 4XZ 0.00612 -0.00015 0.00020 -0.00434 -0.00274 104 4YZ -0.00164 0.00103 -0.00016 0.00482 -0.00045 105 14 H 1S -0.10298 -0.04950 0.08928 0.13642 0.08034 106 2S -0.04517 -0.03326 0.05827 0.08355 0.06151 107 15 C 1S -0.02371 0.00276 0.00962 -0.05892 -0.01621 108 2S 0.04980 -0.00783 -0.01417 0.12498 0.03877 109 2PX 0.10962 -0.02923 -0.09285 -0.08848 0.04478 110 2PY 0.00307 -0.12726 0.08274 0.04784 0.11457 111 2PZ -0.08952 0.02642 -0.01345 -0.02261 0.03728 112 3S 0.04742 -0.00125 -0.04792 0.13722 0.02721 113 3PX 0.03253 -0.00328 -0.02386 -0.03180 0.03919 114 3PY 0.00438 -0.06443 0.05297 0.03121 0.06629 115 3PZ -0.02762 0.01190 -0.00295 -0.01310 0.00293 116 4XX 0.00345 0.00053 0.00398 -0.00731 -0.00106 117 4YY 0.00154 -0.00034 -0.00026 0.00637 0.00344 118 4ZZ -0.00693 -0.00376 0.00048 -0.00605 -0.00080 119 4XY -0.00378 0.00127 0.00437 0.00285 0.00370 120 4XZ -0.00579 -0.00225 -0.00134 0.00425 -0.00176 121 4YZ 0.00313 0.00036 0.00013 0.00046 -0.00112 122 16 H 1S 0.02245 -0.06742 0.03415 0.07903 0.07778 123 2S 0.00850 -0.03488 0.01610 0.03651 0.03871 124 17 C 1S -0.08680 0.00193 -0.01392 0.06734 0.00308 125 2S 0.17609 -0.00166 0.02933 -0.13730 -0.00575 126 2PX -0.00251 -0.05369 0.13293 -0.08689 0.08819 127 2PY 0.11930 -0.07983 0.02581 -0.09463 0.14134 128 2PZ -0.00256 0.03539 -0.09307 0.03256 -0.02302 129 3S 0.15595 -0.02332 0.03735 -0.14580 -0.00521 130 3PX 0.00428 -0.01135 0.04038 -0.03027 0.03074 131 3PY 0.04638 -0.02425 0.00914 -0.04286 0.03660 132 3PZ -0.00537 0.00918 -0.03191 0.00963 -0.00551 133 4XX 0.00429 -0.00097 0.00143 0.00024 0.00262 134 4YY -0.00674 -0.00071 0.00272 0.00552 0.00005 135 4ZZ -0.00484 -0.00031 -0.00229 0.00273 0.00216 136 4XY 0.00272 0.00171 0.00066 -0.01125 -0.00116 137 4XZ -0.00612 -0.00015 0.00020 0.00434 -0.00274 138 4YZ -0.00164 -0.00103 0.00016 0.00482 0.00045 139 18 H 1S 0.10299 -0.04951 0.08929 -0.13641 0.08036 140 2S 0.04517 -0.03326 0.05827 -0.08354 0.06151 141 19 O 1S 0.01283 0.00890 0.01123 -0.00526 0.03925 142 2S -0.03017 -0.01830 -0.02516 0.01138 -0.08532 143 2PX 0.10703 0.06650 0.12454 0.12582 -0.00203 144 2PY -0.03169 0.08482 -0.05533 -0.03917 0.22848 145 2PZ -0.05799 0.08951 0.08975 -0.12710 -0.00592 146 3S -0.04167 -0.03387 -0.04587 0.02465 -0.15277 147 3PX 0.05080 0.03794 0.06636 0.06093 0.00236 148 3PY -0.01341 0.04686 -0.03259 -0.01644 0.13399 149 3PZ -0.02482 0.04767 0.05499 -0.06566 -0.00774 150 4XX 0.00401 -0.00205 0.00464 0.00107 -0.00653 151 4YY -0.00203 0.00631 -0.00502 -0.00208 0.01879 152 4ZZ -0.00014 -0.00355 0.00359 -0.00027 -0.00414 153 4XY 0.00384 0.00931 0.00485 0.00445 0.00762 154 4XZ -0.00068 0.00572 0.00157 -0.00234 0.00270 155 4YZ -0.00254 0.00412 0.00729 -0.00490 -0.00272 156 20 C 1S 0.00000 0.01605 -0.01586 0.00000 -0.00980 157 2S 0.00001 -0.03539 0.03103 0.00000 0.02588 158 2PX 0.00000 0.18005 0.05606 0.00000 0.15954 159 2PY 0.10920 0.00001 0.00000 0.14972 -0.00001 160 2PZ 0.00000 0.02074 0.24132 0.00000 -0.14605 161 3S 0.00001 -0.04072 0.04716 0.00000 0.00380 162 3PX 0.00000 0.07137 0.03477 0.00000 0.05368 163 3PY 0.02781 0.00000 0.00000 0.05310 0.00000 164 3PZ 0.00000 0.01720 0.08879 0.00000 -0.04914 165 4XX 0.00000 0.00034 0.00066 0.00000 0.00177 166 4YY 0.00000 0.00427 -0.00827 0.00000 0.00011 167 4ZZ 0.00000 -0.00189 0.00660 0.00000 -0.00199 168 4XY 0.00563 0.00000 0.00000 0.00708 0.00000 169 4XZ 0.00000 -0.00687 0.00569 0.00000 -0.01318 170 4YZ -0.00759 0.00000 0.00000 -0.00602 0.00000 171 21 H 1S 0.00000 -0.10007 -0.03645 0.00000 -0.05369 172 2S 0.00000 -0.05519 -0.02021 0.00000 -0.04373 173 22 H 1S 0.00000 0.00343 0.14246 0.00000 -0.05768 174 2S 0.00000 -0.00372 0.09288 0.00000 -0.04812 175 23 O 1S -0.01282 0.00890 0.01123 0.00526 0.03925 176 2S 0.03016 -0.01830 -0.02516 -0.01138 -0.08532 177 2PX -0.10703 0.06649 0.12454 -0.12582 -0.00200 178 2PY -0.03171 -0.08482 0.05533 -0.03918 -0.22848 179 2PZ 0.05799 0.08952 0.08975 0.12710 -0.00594 180 3S 0.04165 -0.03387 -0.04587 -0.02466 -0.15277 181 3PX -0.05080 0.03793 0.06636 -0.06093 0.00237 182 3PY -0.01341 -0.04686 0.03259 -0.01644 -0.13399 183 3PZ 0.02481 0.04767 0.05499 0.06566 -0.00775 184 4XX -0.00401 -0.00205 0.00464 -0.00107 -0.00653 185 4YY 0.00203 0.00631 -0.00502 0.00208 0.01879 186 4ZZ 0.00014 -0.00355 0.00359 0.00027 -0.00414 187 4XY 0.00384 -0.00931 -0.00485 0.00445 -0.00762 188 4XZ 0.00068 0.00572 0.00157 0.00234 0.00270 189 4YZ -0.00254 -0.00412 -0.00729 -0.00490 0.00273 26 27 28 29 30 O O O O O Eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 1 1 C 1S 0.00534 -0.02502 0.00260 -0.00537 0.00528 2 2S -0.00722 0.05344 -0.00416 0.00963 -0.00320 3 2PX 0.11275 0.02013 0.02028 0.03168 -0.12987 4 2PY -0.00948 -0.06767 -0.01706 -0.08642 0.19118 5 2PZ -0.00029 0.08164 -0.14127 0.06323 -0.03644 6 3S -0.03406 0.06853 -0.01721 0.02256 -0.04047 7 3PX 0.04325 -0.00358 0.00096 0.00038 -0.07184 8 3PY -0.01916 -0.02681 -0.01806 -0.03089 0.04353 9 3PZ 0.00671 0.04515 -0.05050 0.03081 -0.01206 10 4XX 0.00163 -0.00063 -0.00137 -0.00311 0.00924 11 4YY 0.00023 0.00644 0.00057 0.00589 -0.01192 12 4ZZ 0.00000 -0.00795 0.00181 -0.00054 0.00290 13 4XY 0.00575 -0.00020 0.00161 0.00727 -0.00382 14 4XZ 0.00292 -0.00391 -0.00180 -0.00347 -0.00152 15 4YZ -0.00023 0.00265 -0.00665 -0.00330 -0.00167 16 2 C 1S -0.00335 -0.04255 0.01434 0.00867 0.02424 17 2S 0.00768 0.08888 -0.03370 -0.01761 -0.05152 18 2PX -0.07842 0.12497 0.13138 -0.12599 -0.09249 19 2PY 0.01214 0.03981 0.02004 0.02176 -0.00073 20 2PZ -0.05487 -0.19698 -0.08919 -0.04340 -0.15675 21 3S 0.01258 0.12354 -0.03973 -0.03562 -0.09529 22 3PX -0.01598 0.05504 0.06767 -0.05464 -0.04813 23 3PY 0.00629 0.00672 0.00389 0.00437 0.03861 24 3PZ -0.02223 -0.07206 -0.04185 -0.03283 -0.06224 25 4XX -0.00021 -0.01162 -0.00107 0.00380 0.00091 26 4YY -0.00007 -0.00458 -0.00096 -0.00174 0.00617 27 4ZZ 0.00209 0.00938 0.00370 0.00031 -0.00176 28 4XY -0.00095 0.00949 0.00402 0.00351 -0.00405 29 4XZ -0.00687 0.00719 0.00010 -0.00344 -0.00052 30 4YZ 0.00030 -0.01559 -0.00177 0.00065 -0.00700 31 3 H 1S 0.03381 0.16412 0.04265 0.01743 0.06121 32 2S 0.02156 0.11999 0.03535 0.00725 0.05577 33 4 C 1S -0.00335 0.04255 0.01434 0.00874 -0.02422 34 2S 0.00770 -0.08888 -0.03368 -0.01777 0.05147 35 2PX -0.07841 -0.12496 0.13140 -0.12626 0.09213 36 2PY -0.01215 0.03980 -0.02004 -0.02175 -0.00079 37 2PZ -0.05491 0.19697 -0.08922 -0.04385 0.15661 38 3S 0.01260 -0.12354 -0.03971 -0.03590 0.09518 39 3PX -0.01597 -0.05503 0.06767 -0.05478 0.04797 40 3PY -0.00630 0.00672 -0.00389 -0.00448 0.03860 41 3PZ -0.02224 0.07206 -0.04187 -0.03301 0.06215 42 4XX -0.00021 0.01162 -0.00107 0.00380 -0.00090 43 4YY -0.00007 0.00458 -0.00096 -0.00172 -0.00618 44 4ZZ 0.00210 -0.00938 0.00370 0.00030 0.00176 45 4XY 0.00095 0.00949 -0.00402 -0.00350 -0.00406 46 4XZ -0.00687 -0.00719 0.00010 -0.00344 0.00051 47 4YZ -0.00029 -0.01559 0.00178 -0.00063 -0.00700 48 5 H 1S 0.03384 -0.16411 0.04267 0.01760 -0.06116 49 2S 0.02158 -0.11999 0.03537 0.00741 -0.05575 50 6 H 1S 0.00216 0.06598 0.00942 0.06108 -0.13091 51 2S -0.00143 0.04753 0.00412 0.04822 -0.12223 52 7 C 1S 0.00677 0.02386 -0.00004 0.00817 -0.00891 53 2S -0.01464 -0.04805 0.00002 -0.02001 0.01308 54 2PX 0.19595 0.00109 -0.06382 -0.12142 -0.12557 55 2PY -0.01740 0.01901 -0.00643 -0.15780 0.01006 56 2PZ 0.03155 -0.08490 0.14629 0.01827 -0.02686 57 3S -0.02384 -0.07547 -0.00416 -0.01814 0.06427 58 3PX 0.08889 -0.00361 -0.02887 -0.04782 -0.06375 59 3PY 0.00076 0.01084 -0.00069 -0.07061 0.03542 60 3PZ 0.00405 -0.03436 0.06394 0.01476 -0.02331 61 4XX 0.00151 -0.00441 0.00599 0.00536 0.00072 62 4YY -0.00120 0.00372 0.00023 -0.00385 -0.00430 63 4ZZ 0.00033 0.00232 -0.00304 0.00045 0.00227 64 4XY -0.00238 -0.00022 0.00062 0.00130 0.00881 65 4XZ 0.00525 -0.00059 -0.00239 -0.00776 -0.00172 66 4YZ 0.00023 0.00687 -0.00038 0.00184 -0.00159 67 8 H 1S -0.08052 -0.04788 0.07143 0.09646 0.06819 68 2S -0.03904 -0.03032 0.06000 0.07806 0.06036 69 9 H 1S 0.09544 -0.05295 0.01693 -0.02851 -0.06376 70 2S 0.07451 -0.03269 0.01294 -0.03041 -0.04811 71 10 C 1S 0.00677 -0.02386 -0.00003 0.00815 0.00893 72 2S -0.01465 0.04805 0.00001 -0.01997 -0.01314 73 2PX 0.19594 -0.00106 -0.06382 -0.12179 0.12522 74 2PY 0.01739 0.01901 0.00641 0.15776 0.01053 75 2PZ 0.03153 0.08494 0.14628 0.01821 0.02691 76 3S -0.02386 0.07547 -0.00417 -0.01795 -0.06432 77 3PX 0.08889 0.00363 -0.02887 -0.04801 0.06360 78 3PY -0.00076 0.01084 0.00068 0.07051 0.03562 79 3PZ 0.00404 0.03437 0.06393 0.01469 0.02335 80 4XX 0.00151 0.00442 0.00599 0.00536 -0.00070 81 4YY -0.00120 -0.00372 0.00023 -0.00386 0.00429 82 4ZZ 0.00033 -0.00232 -0.00304 0.00046 -0.00227 83 4XY 0.00238 -0.00022 -0.00062 -0.00133 0.00881 84 4XZ 0.00525 0.00059 -0.00239 -0.00777 0.00170 85 4YZ -0.00023 0.00687 0.00038 -0.00183 -0.00160 86 11 H 1S -0.08052 0.04787 0.07142 0.09666 -0.06790 87 2S -0.03904 0.03032 0.05999 0.07824 -0.06013 88 12 H 1S 0.09543 0.05298 0.01692 -0.02869 0.06368 89 2S 0.07450 0.03271 0.01293 -0.03054 0.04802 90 13 C 1S 0.00046 0.00552 -0.00301 -0.01841 -0.02410 91 2S -0.00184 -0.01067 0.00471 0.04239 0.04732 92 2PX -0.06925 0.00724 -0.11618 -0.08773 0.03058 93 2PY -0.00765 0.00196 0.00468 0.24216 -0.02029 94 2PZ 0.08165 0.01939 -0.02996 0.06759 -0.03679 95 3S 0.01079 -0.01963 0.01989 0.03739 0.11676 96 3PX -0.02655 -0.00141 -0.05413 -0.02861 -0.00894 97 3PY -0.00404 -0.01053 -0.00171 0.07221 0.01500 98 3PZ 0.03797 0.01494 -0.01921 0.02559 -0.00621 99 4XX -0.00263 -0.00170 0.00205 -0.01081 0.00536 100 4YY -0.00067 0.00256 -0.00009 0.00625 -0.00539 101 4ZZ 0.00219 0.00134 -0.00384 -0.00285 -0.00225 102 4XY 0.00156 0.00080 0.00014 0.00348 -0.00626 103 4XZ -0.00050 -0.00178 0.00362 0.00388 -0.00224 104 4YZ 0.00056 -0.00221 -0.00252 -0.00181 0.00483 105 14 H 1S -0.04571 -0.00745 -0.04352 -0.12482 0.06154 106 2S -0.03417 -0.00476 -0.03463 -0.11827 0.05485 107 15 C 1S 0.00534 0.02502 0.00260 -0.00535 -0.00530 108 2S -0.00721 -0.05344 -0.00415 0.00962 0.00323 109 2PX 0.11275 -0.02011 0.02028 0.03130 0.12997 110 2PY 0.00949 -0.06766 0.01708 0.08586 0.19143 111 2PZ -0.00028 -0.08167 -0.14125 0.06313 0.03664 112 3S -0.03404 -0.06854 -0.01721 0.02244 0.04054 113 3PX 0.04325 0.00359 0.00096 0.00017 0.07184 114 3PY 0.01917 -0.02680 0.01807 0.03076 0.04362 115 3PZ 0.00672 -0.04516 -0.05049 0.03078 0.01215 116 4XX 0.00163 0.00063 -0.00137 -0.00309 -0.00925 117 4YY 0.00023 -0.00644 0.00057 0.00585 0.01194 118 4ZZ 0.00000 0.00795 0.00181 -0.00053 -0.00290 119 4XY -0.00575 -0.00020 -0.00161 -0.00726 -0.00385 120 4XZ 0.00291 0.00391 -0.00180 -0.00347 0.00151 121 4YZ 0.00023 0.00265 0.00665 0.00331 -0.00165 122 16 H 1S 0.00218 -0.06598 0.00943 0.06070 0.13109 123 2S -0.00143 -0.04753 0.00412 0.04786 0.12237 124 17 C 1S 0.00046 -0.00552 -0.00301 -0.01848 0.02405 125 2S -0.00184 0.01066 0.00471 0.04253 -0.04720 126 2PX -0.06925 -0.00727 -0.11618 -0.08763 -0.03084 127 2PY 0.00764 0.00197 -0.00468 -0.24210 -0.02099 128 2PZ 0.08166 -0.01939 -0.02996 0.06746 0.03698 129 3S 0.01079 0.01963 0.01989 0.03773 -0.11665 130 3PX -0.02655 0.00140 -0.05413 -0.02863 0.00886 131 3PY 0.00403 -0.01053 0.00171 -0.07226 0.01480 132 3PZ 0.03797 -0.01494 -0.01921 0.02557 0.00628 133 4XX -0.00263 0.00170 0.00205 -0.01079 -0.00540 134 4YY -0.00067 -0.00256 -0.00009 0.00624 0.00541 135 4ZZ 0.00219 -0.00134 -0.00384 -0.00286 0.00224 136 4XY -0.00156 0.00080 -0.00014 -0.00346 -0.00627 137 4XZ -0.00050 0.00178 0.00362 0.00388 0.00225 138 4YZ -0.00056 -0.00221 0.00252 0.00180 0.00484 139 18 H 1S -0.04571 0.00744 -0.04352 -0.12464 -0.06190 140 2S -0.03417 0.00476 -0.03463 -0.11811 -0.05519 141 19 O 1S 0.00554 -0.01441 -0.02063 0.02303 0.01429 142 2S -0.01324 0.03290 0.04504 -0.05085 -0.03330 143 2PX 0.11739 0.20762 -0.13549 0.06645 0.08304 144 2PY -0.01224 -0.05805 0.03950 0.08505 0.05065 145 2PZ 0.05169 -0.05535 0.12869 -0.09008 0.15634 146 3S -0.01629 0.06492 0.09525 -0.09719 -0.05119 147 3PX 0.06851 0.10967 -0.06696 0.04229 0.06311 148 3PY -0.00120 -0.02795 0.01688 0.05558 0.02933 149 3PZ 0.03125 -0.01943 0.07098 -0.05499 0.09956 150 4XX -0.00169 0.00292 -0.00948 -0.00066 0.00429 151 4YY -0.00119 -0.00269 0.00217 0.00604 0.00040 152 4ZZ 0.00395 -0.00445 -0.00011 0.00024 -0.00257 153 4XY 0.00691 0.00696 -0.00364 0.00357 0.00467 154 4XZ -0.00181 0.00387 0.00299 -0.00134 0.00493 155 4YZ 0.00562 -0.00213 0.00622 -0.00430 0.00590 156 20 C 1S -0.01506 0.00000 0.02142 -0.01405 -0.00002 157 2S 0.02998 0.00000 -0.04551 0.02973 0.00004 158 2PX 0.13747 0.00003 0.26580 -0.01355 -0.00002 159 2PY -0.00001 0.17901 -0.00001 0.00008 -0.05072 160 2PZ 0.27175 0.00002 -0.06313 -0.00035 0.00000 161 3S 0.04688 0.00000 -0.05367 0.03386 0.00005 162 3PX 0.05196 0.00001 0.10818 0.00445 0.00001 163 3PY -0.00001 0.07837 0.00000 0.00003 -0.01912 164 3PZ 0.11514 0.00001 -0.02698 -0.01066 -0.00001 165 4XX -0.00568 0.00000 -0.01913 0.00526 0.00001 166 4YY -0.00814 0.00000 0.02547 -0.01285 -0.00002 167 4ZZ 0.01196 0.00000 -0.00691 0.00641 0.00001 168 4XY 0.00000 0.00307 0.00000 0.00001 -0.00994 169 4XZ 0.00010 0.00000 -0.00608 -0.00309 0.00000 170 4YZ 0.00000 -0.01061 0.00000 0.00001 -0.00537 171 21 H 1S -0.09287 -0.00002 -0.17248 0.02630 0.00004 172 2S -0.07366 -0.00001 -0.12711 0.01863 0.00003 173 22 H 1S 0.16723 0.00001 -0.04186 0.02669 0.00004 174 2S 0.10425 0.00001 -0.02037 0.03095 0.00005 175 23 O 1S 0.00554 0.01441 -0.02063 0.02307 -0.01422 176 2S -0.01324 -0.03290 0.04504 -0.05095 0.03315 177 2PX 0.11743 -0.20761 -0.13547 0.06669 -0.08285 178 2PY 0.01225 -0.05807 -0.03950 -0.08520 0.05040 179 2PZ 0.05169 0.05537 0.12868 -0.08963 -0.15660 180 3S -0.01628 -0.06491 0.09526 -0.09734 0.05090 181 3PX 0.06853 -0.10967 -0.06695 0.04247 -0.06298 182 3PY 0.00121 -0.02796 -0.01688 -0.05566 0.02917 183 3PZ 0.03125 0.01944 0.07097 -0.05470 -0.09972 184 4XX -0.00169 -0.00292 -0.00948 -0.00064 -0.00429 185 4YY -0.00119 0.00270 0.00217 0.00604 -0.00038 186 4ZZ 0.00395 0.00445 -0.00012 0.00023 0.00257 187 4XY -0.00691 0.00696 0.00364 -0.00359 0.00465 188 4XZ -0.00180 -0.00387 0.00299 -0.00133 -0.00494 189 4YZ -0.00562 -0.00213 -0.00622 0.00428 0.00591 31 32 33 34 35 O O O O O Eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 1 1 C 1S 0.00443 -0.02481 -0.00007 -0.00270 0.00972 2 2S -0.00906 0.06004 -0.00114 0.00469 -0.02192 3 2PX -0.10836 0.11489 -0.14388 -0.09074 -0.01207 4 2PY -0.03433 0.24367 -0.02939 -0.06976 -0.07351 5 2PZ -0.08897 0.02972 0.16414 -0.07909 -0.00453 6 3S -0.01820 0.07661 -0.00290 0.01749 -0.03243 7 3PX -0.04368 0.06582 -0.06477 -0.03746 0.02828 8 3PY -0.01317 0.07817 -0.01068 -0.03524 -0.03577 9 3PZ -0.02130 0.01574 0.07041 -0.06566 -0.00031 10 4XX 0.00178 0.00355 -0.00704 -0.00057 0.00088 11 4YY 0.00132 -0.01183 0.00187 0.00558 0.00370 12 4ZZ -0.00134 0.00437 0.00534 -0.00355 -0.00223 13 4XY -0.00236 0.00441 -0.00164 0.00278 -0.00116 14 4XZ 0.00597 0.00082 0.00858 0.00483 0.00399 15 4YZ -0.00847 -0.00038 0.00321 0.00600 0.00028 16 2 C 1S -0.01765 0.00737 -0.00528 0.00792 0.02964 17 2S 0.03803 -0.00978 0.00933 -0.01706 -0.06294 18 2PX 0.07244 0.01010 0.09504 -0.01584 0.07550 19 2PY -0.02210 0.02565 0.02009 0.23440 0.00786 20 2PZ 0.17628 -0.01164 -0.08697 0.02043 -0.04101 21 3S 0.06374 -0.07006 0.01697 -0.04369 -0.12028 22 3PX 0.04750 -0.00270 0.03488 -0.01044 -0.02212 23 3PY -0.00127 0.03888 0.00950 0.09436 0.04012 24 3PZ 0.07408 -0.00489 -0.03597 0.01511 -0.01514 25 4XX 0.00184 -0.00809 -0.01364 0.00707 -0.00278 26 4YY 0.00275 0.00639 0.00153 -0.00969 0.00732 27 4ZZ -0.01015 0.00178 0.01161 0.00434 -0.00213 28 4XY 0.00003 0.00380 0.00200 0.00662 -0.00516 29 4XZ -0.00032 -0.00137 0.00570 -0.00342 0.00838 30 4YZ 0.00200 0.00178 -0.00013 -0.00203 0.00084 31 3 H 1S -0.09127 0.00853 0.07020 0.03948 -0.00764 32 2S -0.08743 0.01177 0.06422 0.04270 0.00696 33 4 C 1S -0.01765 -0.00737 -0.00528 0.00792 -0.02964 34 2S 0.03803 0.00978 0.00933 -0.01706 0.06294 35 2PX 0.07245 -0.01011 0.09504 -0.01584 -0.07550 36 2PY 0.02209 0.02564 -0.02009 -0.23440 0.00785 37 2PZ 0.17628 0.01163 -0.08697 0.02042 0.04102 38 3S 0.06375 0.07005 0.01697 -0.04369 0.12028 39 3PX 0.04750 0.00269 0.03489 -0.01045 0.02212 40 3PY 0.00127 0.03887 -0.00950 -0.09435 0.04012 41 3PZ 0.07408 0.00489 -0.03597 0.01511 0.01515 42 4XX 0.00184 0.00809 -0.01364 0.00707 0.00278 43 4YY 0.00275 -0.00639 0.00153 -0.00969 -0.00732 44 4ZZ -0.01015 -0.00178 0.01161 0.00434 0.00213 45 4XY -0.00003 0.00380 -0.00200 -0.00662 -0.00516 46 4XZ -0.00032 0.00137 0.00570 -0.00342 -0.00838 47 4YZ -0.00200 0.00178 0.00013 0.00203 0.00084 48 5 H 1S -0.09127 -0.00852 0.07019 0.03948 0.00764 49 2S -0.08742 -0.01177 0.06421 0.04270 -0.00697 50 6 H 1S 0.01701 -0.13430 0.01667 0.05231 0.04036 51 2S 0.01631 -0.13891 0.01502 0.03861 0.03348 52 7 C 1S 0.01172 -0.00885 -0.00449 -0.01270 0.00462 53 2S -0.02410 0.01636 0.00879 0.02563 -0.01168 54 2PX 0.13366 0.13752 0.08445 0.03912 0.12485 55 2PY -0.11765 0.01535 -0.09140 0.25820 -0.00141 56 2PZ 0.16591 -0.09907 -0.13558 0.00293 0.04277 57 3S -0.04536 0.05483 0.01743 0.06211 -0.00895 58 3PX 0.05913 0.06555 0.04434 0.02001 0.04654 59 3PY -0.05091 0.03088 -0.04564 0.11830 -0.00207 60 3PZ 0.08351 -0.03897 -0.07052 -0.00276 0.01641 61 4XX 0.00766 -0.00370 -0.00392 -0.00767 0.00049 62 4YY -0.00342 -0.00508 -0.00163 0.00900 0.00152 63 4ZZ 0.00079 0.00684 0.00351 -0.00525 -0.00143 64 4XY -0.00063 -0.00905 -0.00003 0.00010 -0.00837 65 4XZ 0.01163 0.00199 0.00638 0.00446 0.00724 66 4YZ 0.00003 0.00214 0.00125 0.00195 -0.00148 67 8 H 1S -0.01486 -0.09832 -0.05975 -0.07607 -0.06770 68 2S -0.01324 -0.08929 -0.04902 -0.08231 -0.07210 69 9 H 1S 0.13926 0.04099 0.02360 -0.02830 0.08300 70 2S 0.12384 0.02963 0.02039 -0.03238 0.08751 71 10 C 1S 0.01172 0.00885 -0.00449 -0.01270 -0.00462 72 2S -0.02410 -0.01636 0.00879 0.02563 0.01168 73 2PX 0.13366 -0.13753 0.08444 0.03914 -0.12485 74 2PY 0.11765 0.01532 0.09142 -0.25820 -0.00141 75 2PZ 0.16592 0.09906 -0.13557 0.00292 -0.04277 76 3S -0.04537 -0.05482 0.01743 0.06211 0.00895 77 3PX 0.05913 -0.06556 0.04434 0.02002 -0.04654 78 3PY 0.05091 0.03087 0.04565 -0.11830 -0.00207 79 3PZ 0.08351 0.03897 -0.07051 -0.00277 -0.01640 80 4XX 0.00766 0.00370 -0.00392 -0.00767 -0.00049 81 4YY -0.00342 0.00508 -0.00163 0.00900 -0.00152 82 4ZZ 0.00079 -0.00684 0.00351 -0.00525 0.00143 83 4XY 0.00063 -0.00905 0.00003 -0.00010 -0.00837 84 4XZ 0.01163 -0.00200 0.00638 0.00446 -0.00724 85 4YZ -0.00003 0.00214 -0.00125 -0.00195 -0.00148 86 11 H 1S -0.01485 0.09833 -0.05974 -0.07608 0.06770 87 2S -0.01324 0.08929 -0.04902 -0.08232 0.07210 88 12 H 1S 0.13926 -0.04100 0.02360 -0.02829 -0.08299 89 2S 0.12384 -0.02964 0.02039 -0.03237 -0.08751 90 13 C 1S -0.00292 -0.00773 0.00915 -0.00047 0.00817 91 2S 0.00631 0.01824 -0.02115 0.00339 -0.01270 92 2PX -0.00755 -0.15588 0.15891 0.00976 0.03972 93 2PY 0.12175 0.01339 0.19379 0.10804 0.00343 94 2PZ -0.06070 0.10270 -0.03399 -0.04766 -0.01619 95 3S 0.00438 0.05425 -0.03730 -0.01808 -0.06568 96 3PX -0.00311 -0.04374 0.07160 0.01191 0.03967 97 3PY 0.03984 0.03822 0.07476 0.04367 -0.00818 98 3PZ -0.02934 0.03640 -0.01179 -0.02533 -0.01334 99 4XX -0.00102 0.00147 -0.00509 -0.00327 -0.00145 100 4YY 0.00247 -0.00775 0.00249 0.00301 0.00262 101 4ZZ -0.00364 0.00285 0.00209 -0.00098 0.00097 102 4XY 0.00029 0.01040 0.00102 0.00189 -0.00223 103 4XZ 0.00481 -0.00268 0.00215 0.00290 0.00125 104 4YZ -0.00201 -0.00703 0.00048 -0.00045 0.00108 105 14 H 1S -0.03179 -0.10275 -0.00079 -0.02672 0.01592 106 2S -0.03206 -0.09813 -0.00301 -0.02958 0.01336 107 15 C 1S 0.00444 0.02481 -0.00007 -0.00270 -0.00972 108 2S -0.00907 -0.06004 -0.00115 0.00469 0.02193 109 2PX -0.10837 -0.11489 -0.14389 -0.09073 0.01206 110 2PY 0.03436 0.24367 0.02938 0.06977 -0.07351 111 2PZ -0.08896 -0.02971 0.16414 -0.07909 0.00452 112 3S -0.01820 -0.07661 -0.00290 0.01748 0.03243 113 3PX -0.04368 -0.06581 -0.06478 -0.03746 -0.02828 114 3PY 0.01318 0.07817 0.01068 0.03525 -0.03577 115 3PZ -0.02130 -0.01574 0.07041 -0.06566 0.00030 116 4XX 0.00178 -0.00355 -0.00704 -0.00057 -0.00088 117 4YY 0.00133 0.01183 0.00187 0.00558 -0.00370 118 4ZZ -0.00134 -0.00438 0.00534 -0.00355 0.00223 119 4XY 0.00236 0.00441 0.00164 -0.00278 -0.00116 120 4XZ 0.00597 -0.00082 0.00858 0.00483 -0.00399 121 4YZ 0.00847 -0.00038 -0.00321 -0.00600 0.00028 122 16 H 1S 0.01702 0.13429 0.01668 0.05231 -0.04036 123 2S 0.01633 0.13891 0.01502 0.03862 -0.03348 124 17 C 1S -0.00292 0.00773 0.00915 -0.00047 -0.00817 125 2S 0.00631 -0.01824 -0.02115 0.00339 0.01270 126 2PX -0.00754 0.15588 0.15892 0.00975 -0.03972 127 2PY -0.12174 0.01342 -0.19379 -0.10804 0.00342 128 2PZ -0.06072 -0.10270 -0.03401 -0.04767 0.01619 129 3S 0.00438 -0.05425 -0.03730 -0.01809 0.06568 130 3PX -0.00311 0.04374 0.07160 0.01191 -0.03967 131 3PY -0.03983 0.03823 -0.07475 -0.04366 -0.00818 132 3PZ -0.02934 -0.03639 -0.01179 -0.02533 0.01333 133 4XX -0.00102 -0.00147 -0.00509 -0.00327 0.00145 134 4YY 0.00247 0.00775 0.00249 0.00301 -0.00262 135 4ZZ -0.00364 -0.00285 0.00209 -0.00098 -0.00097 136 4XY -0.00029 0.01040 -0.00102 -0.00189 -0.00223 137 4XZ 0.00481 0.00268 0.00215 0.00290 -0.00125 138 4YZ 0.00201 -0.00703 -0.00048 0.00045 0.00108 139 18 H 1S -0.03178 0.10275 -0.00078 -0.02673 -0.01592 140 2S -0.03205 0.09813 -0.00301 -0.02959 -0.01336 141 19 O 1S 0.00137 -0.00417 -0.00726 0.02962 0.03474 142 2S -0.00583 0.01120 0.01656 -0.05708 -0.06981 143 2PX 0.04254 0.00963 -0.12415 0.08518 0.13665 144 2PY -0.01438 0.02980 -0.01048 0.16101 0.35810 145 2PZ 0.02591 -0.06357 0.11088 -0.02869 0.07865 146 3S 0.00480 0.01745 0.02811 -0.14763 -0.13339 147 3PX 0.02679 -0.00063 -0.07228 0.05613 0.09824 148 3PY -0.00320 0.02025 -0.01665 0.10752 0.24278 149 3PZ 0.01486 -0.04178 0.07024 -0.02274 0.05423 150 4XX 0.00569 -0.00063 -0.00310 0.00360 0.00276 151 4YY -0.00149 0.00158 -0.00034 0.01249 0.01631 152 4ZZ -0.00610 -0.00073 0.00230 0.00014 -0.00154 153 4XY 0.00101 0.00139 -0.00543 0.00059 0.01120 154 4XZ 0.00198 -0.00128 0.00141 0.00029 0.00014 155 4YZ -0.00021 -0.00203 0.00510 0.00158 0.00351 156 20 C 1S -0.00129 0.00000 0.00192 -0.03050 0.00000 157 2S 0.00268 0.00000 -0.00275 0.07524 0.00000 158 2PX -0.12022 0.00000 0.12939 0.06170 0.00000 159 2PY 0.00000 0.01993 0.00000 0.00000 -0.17255 160 2PZ -0.07534 0.00000 -0.03104 -0.07675 0.00000 161 3S 0.00125 0.00000 0.01036 0.08407 0.00000 162 3PX -0.05274 0.00000 0.04848 0.03501 0.00000 163 3PY 0.00000 0.02158 0.00000 0.00000 -0.00558 164 3PZ -0.01814 0.00000 -0.00517 -0.02970 0.00000 165 4XX 0.01081 0.00000 -0.01343 0.00549 0.00000 166 4YY -0.00271 0.00000 0.01781 -0.00924 0.00000 167 4ZZ -0.00826 0.00000 -0.00585 0.00034 0.00000 168 4XY 0.00000 0.00104 0.00000 0.00000 -0.02206 169 4XZ 0.00191 0.00000 -0.00063 -0.00546 0.00000 170 4YZ 0.00000 0.00307 0.00000 0.00000 0.00834 171 21 H 1S 0.08910 0.00000 -0.08654 0.01278 0.00000 172 2S 0.07465 0.00000 -0.07719 0.00139 0.00000 173 22 H 1S -0.06098 0.00000 -0.02526 -0.01292 0.00000 174 2S -0.06751 0.00000 -0.03722 -0.02999 0.00000 175 23 O 1S 0.00137 0.00417 -0.00726 0.02962 -0.03474 176 2S -0.00583 -0.01120 0.01656 -0.05708 0.06982 177 2PX 0.04256 -0.00964 -0.12415 0.08519 -0.13666 178 2PY 0.01438 0.02980 0.01048 -0.16100 0.35810 179 2PZ 0.02591 0.06356 0.11088 -0.02868 -0.07865 180 3S 0.00480 -0.01746 0.02811 -0.14763 0.13339 181 3PX 0.02680 0.00063 -0.07228 0.05614 -0.09825 182 3PY 0.00320 0.02025 0.01665 -0.10751 0.24278 183 3PZ 0.01487 0.04177 0.07024 -0.02273 -0.05424 184 4XX 0.00569 0.00063 -0.00310 0.00360 -0.00276 185 4YY -0.00149 -0.00158 -0.00034 0.01249 -0.01630 186 4ZZ -0.00610 0.00073 0.00230 0.00014 0.00154 187 4XY -0.00101 0.00139 0.00543 -0.00059 0.01120 188 4XZ 0.00198 0.00128 0.00141 0.00029 -0.00014 189 4YZ 0.00021 -0.00203 -0.00510 -0.00158 0.00351 36 37 38 39 40 O O O O O Eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 1 1 C 1S -0.01131 0.00299 -0.00455 -0.01537 0.01321 2 2S 0.02748 0.00193 0.01719 0.02671 -0.02087 3 2PX 0.01602 -0.15853 -0.03350 -0.17154 0.04568 4 2PY 0.01967 0.01679 0.18670 0.02200 -0.02333 5 2PZ 0.18675 0.18828 0.00923 -0.10168 -0.03254 6 3S 0.03633 -0.06625 0.00744 0.12672 -0.09898 7 3PX 0.01528 -0.06476 -0.01351 -0.07828 0.01880 8 3PY -0.00277 -0.02440 0.06756 0.04450 -0.04977 9 3PZ 0.07653 0.09532 -0.00917 -0.06667 -0.00268 10 4XX -0.00440 -0.00326 0.00761 -0.00028 0.01086 11 4YY 0.00012 -0.00170 -0.01938 -0.00026 0.00042 12 4ZZ 0.00374 0.00560 0.00956 -0.00107 -0.00827 13 4XY -0.00026 -0.00436 0.00282 -0.00534 0.00322 14 4XZ -0.00530 0.00962 0.00143 0.00475 0.00436 15 4YZ 0.00509 0.00567 -0.00085 -0.00242 0.00178 16 2 C 1S 0.00362 0.01132 0.00717 0.00610 -0.01770 17 2S 0.00016 -0.02109 -0.01668 -0.02001 0.03881 18 2PX 0.09604 -0.06632 0.02062 -0.08607 0.02104 19 2PY 0.02841 -0.03168 0.26834 0.00733 0.01646 20 2PZ 0.09325 0.01529 0.00285 -0.15165 -0.01682 21 3S -0.05552 -0.07289 -0.04028 -0.00521 0.08403 22 3PX 0.06254 -0.01675 0.01892 -0.00178 0.02994 23 3PY 0.05767 -0.02502 0.11280 0.00072 0.01902 24 3PZ 0.02593 -0.02635 0.01239 -0.04684 0.01754 25 4XX -0.00267 0.01193 0.00844 -0.01529 -0.01324 26 4YY 0.00436 -0.00190 -0.01606 0.00200 0.00277 27 4ZZ -0.00409 -0.00797 0.00952 0.01449 0.00965 28 4XY 0.00150 -0.00146 -0.00060 -0.00619 0.00200 29 4XZ -0.00243 -0.00660 -0.00085 -0.01073 -0.00599 30 4YZ 0.00805 0.00013 -0.00421 -0.00701 0.00023 31 3 H 1S -0.05879 -0.03917 0.06864 0.11877 0.04769 32 2S -0.06626 -0.04617 0.07999 0.14069 0.04016 33 4 C 1S -0.00362 -0.01132 0.00717 -0.00610 -0.01770 34 2S -0.00016 0.02109 -0.01668 0.02001 0.03882 35 2PX -0.09604 0.06633 0.02064 0.08607 0.02104 36 2PY 0.02841 -0.03168 -0.26834 0.00735 -0.01645 37 2PZ -0.09325 -0.01529 0.00285 0.15164 -0.01683 38 3S 0.05552 0.07289 -0.04028 0.00522 0.08403 39 3PX -0.06255 0.01675 0.01893 0.00178 0.02995 40 3PY 0.05767 -0.02503 -0.11280 0.00073 -0.01902 41 3PZ -0.02592 0.02635 0.01238 0.04684 0.01753 42 4XX 0.00267 -0.01193 0.00844 0.01529 -0.01324 43 4YY -0.00436 0.00190 -0.01606 -0.00200 0.00277 44 4ZZ 0.00410 0.00797 0.00952 -0.01449 0.00965 45 4XY 0.00150 -0.00146 0.00060 -0.00618 -0.00201 46 4XZ 0.00243 0.00661 -0.00085 0.01073 -0.00599 47 4YZ 0.00805 0.00013 0.00421 -0.00701 -0.00023 48 5 H 1S 0.05879 0.03916 0.06863 -0.11877 0.04770 49 2S 0.06626 0.04617 0.07998 -0.14070 0.04016 50 6 H 1S -0.00344 -0.02015 -0.14874 -0.00168 0.00465 51 2S -0.01869 -0.02411 -0.17474 -0.00992 0.00072 52 7 C 1S -0.00713 -0.00560 0.00363 -0.00159 0.01133 53 2S 0.01727 0.01566 -0.01280 0.00522 -0.02928 54 2PX -0.15929 0.15957 0.00461 0.03190 -0.04089 55 2PY -0.00861 -0.00784 -0.21004 0.00278 0.03874 56 2PZ -0.18468 -0.16265 -0.03175 0.06389 0.06879 57 3S 0.04401 0.02795 0.00656 -0.00024 -0.04831 58 3PX -0.07516 0.07395 0.00079 0.00285 -0.01296 59 3PY -0.00840 -0.00246 -0.10857 -0.01629 0.04056 60 3PZ -0.08102 -0.09698 -0.02637 0.07790 0.01192 61 4XX -0.00559 -0.00717 0.00474 0.00081 0.00337 62 4YY -0.00007 0.00000 -0.01057 -0.00105 -0.00134 63 4ZZ 0.00353 0.00538 0.00736 0.00049 -0.00223 64 4XY 0.01038 -0.01012 0.00095 -0.00188 0.00136 65 4XZ -0.01024 0.01051 0.00058 0.00671 -0.00507 66 4YZ 0.01093 0.00959 -0.00451 -0.00411 0.00068 67 8 H 1S 0.04675 -0.14681 0.03896 -0.01320 0.02830 68 2S 0.02118 -0.14887 0.03327 -0.07066 0.06243 69 9 H 1S -0.15490 0.04211 0.04329 0.05330 -0.02045 70 2S -0.16242 0.04807 0.04686 0.05345 -0.00005 71 10 C 1S 0.00713 0.00560 0.00363 0.00159 0.01132 72 2S -0.01727 -0.01567 -0.01280 -0.00521 -0.02928 73 2PX 0.15928 -0.15956 0.00460 -0.03190 -0.04090 74 2PY -0.00859 -0.00785 0.21004 0.00278 -0.03875 75 2PZ 0.18468 0.16265 -0.03175 -0.06389 0.06879 76 3S -0.04401 -0.02795 0.00656 0.00024 -0.04831 77 3PX 0.07516 -0.07395 0.00078 -0.00285 -0.01296 78 3PY -0.00839 -0.00247 0.10857 -0.01629 -0.04056 79 3PZ 0.08102 0.09698 -0.02638 -0.07790 0.01193 80 4XX 0.00559 0.00717 0.00474 -0.00081 0.00337 81 4YY 0.00007 0.00000 -0.01057 0.00105 -0.00134 82 4ZZ -0.00353 -0.00538 0.00736 -0.00050 -0.00223 83 4XY 0.01038 -0.01012 -0.00095 -0.00188 -0.00136 84 4XZ 0.01024 -0.01051 0.00058 -0.00671 -0.00507 85 4YZ 0.01093 0.00959 0.00451 -0.00411 -0.00068 86 11 H 1S -0.04674 0.14681 0.03896 0.01320 0.02831 87 2S -0.02117 0.14887 0.03328 0.07067 0.06243 88 12 H 1S 0.15490 -0.04211 0.04328 -0.05331 -0.02045 89 2S 0.16242 -0.04807 0.04685 -0.05346 -0.00006 90 13 C 1S 0.00004 0.01300 0.00204 0.00605 -0.00587 91 2S -0.00066 -0.03840 -0.00573 -0.01451 0.01268 92 2PX 0.04845 0.18846 -0.02022 0.03988 0.10111 93 2PY 0.00075 0.02102 -0.12053 0.01141 -0.00686 94 2PZ 0.01057 -0.06453 0.00419 -0.06785 0.27537 95 3S 0.00787 0.02528 -0.00081 -0.03940 0.04535 96 3PX 0.02015 0.04770 -0.01493 0.02988 0.06847 97 3PY 0.01561 0.05740 -0.04037 0.02281 -0.01155 98 3PZ 0.00901 -0.00225 0.00520 -0.04667 0.19613 99 4XX -0.00169 0.00004 0.00650 0.00408 -0.00080 100 4YY 0.00012 0.00118 -0.00590 -0.00026 0.00102 101 4ZZ 0.00263 0.00257 0.00208 -0.00277 -0.00054 102 4XY -0.00443 -0.01605 -0.00411 -0.00385 0.00613 103 4XZ -0.00324 -0.00256 -0.00394 0.00187 0.00034 104 4YZ -0.00052 0.00585 0.00214 0.00554 0.01080 105 14 H 1S 0.02650 0.11120 0.04353 0.03752 -0.01260 106 2S 0.03085 0.14670 0.05384 0.04682 -0.01652 107 15 C 1S 0.01131 -0.00299 -0.00455 0.01537 0.01321 108 2S -0.02748 -0.00193 0.01719 -0.02671 -0.02087 109 2PX -0.01601 0.15852 -0.03348 0.17155 0.04567 110 2PY 0.01967 0.01681 -0.18671 0.02201 0.02333 111 2PZ -0.18674 -0.18828 0.00924 0.10168 -0.03254 112 3S -0.03633 0.06625 0.00743 -0.12673 -0.09897 113 3PX -0.01528 0.06476 -0.01350 0.07829 0.01880 114 3PY -0.00277 -0.02440 -0.06756 0.04450 0.04977 115 3PZ -0.07652 -0.09532 -0.00917 0.06668 -0.00268 116 4XX 0.00440 0.00327 0.00761 0.00028 0.01086 117 4YY -0.00012 0.00170 -0.01938 0.00027 0.00042 118 4ZZ -0.00374 -0.00560 0.00956 0.00107 -0.00827 119 4XY -0.00026 -0.00436 -0.00282 -0.00534 -0.00322 120 4XZ 0.00530 -0.00962 0.00143 -0.00475 0.00436 121 4YZ 0.00509 0.00567 0.00085 -0.00242 -0.00178 122 16 H 1S 0.00343 0.02014 -0.14874 0.00168 0.00464 123 2S 0.01868 0.02410 -0.17474 0.00993 0.00072 124 17 C 1S -0.00004 -0.01300 0.00204 -0.00605 -0.00587 125 2S 0.00066 0.03840 -0.00573 0.01451 0.01268 126 2PX -0.04845 -0.18846 -0.02022 -0.03987 0.10110 127 2PY 0.00076 0.02101 0.12053 0.01140 0.00684 128 2PZ -0.01056 0.06453 0.00420 0.06787 0.27537 129 3S -0.00787 -0.02528 -0.00080 0.03940 0.04535 130 3PX -0.02015 -0.04770 -0.01493 -0.02988 0.06847 131 3PY 0.01562 0.05740 0.04036 0.02281 0.01154 132 3PZ -0.00900 0.00226 0.00520 0.04668 0.19613 133 4XX 0.00169 -0.00004 0.00650 -0.00408 -0.00080 134 4YY -0.00012 -0.00118 -0.00590 0.00026 0.00102 135 4ZZ -0.00263 -0.00257 0.00208 0.00277 -0.00054 136 4XY -0.00443 -0.01605 0.00411 -0.00385 -0.00613 137 4XZ 0.00324 0.00256 -0.00394 -0.00187 0.00034 138 4YZ -0.00052 0.00585 -0.00214 0.00554 -0.01080 139 18 H 1S -0.02649 -0.11120 0.04353 -0.03752 -0.01260 140 2S -0.03085 -0.14670 0.05384 -0.04682 -0.01652 141 19 O 1S 0.01461 0.00024 0.01968 -0.00494 0.00539 142 2S -0.02447 -0.00024 -0.03615 0.01251 -0.01105 143 2PX -0.06720 -0.06200 0.08238 -0.17167 0.08924 144 2PY 0.18751 -0.11057 0.12507 0.08904 -0.01449 145 2PZ -0.15837 0.07137 -0.00804 -0.30827 0.24470 146 3S -0.08192 -0.02782 -0.10087 0.02425 -0.02387 147 3PX -0.05697 -0.04664 0.05970 -0.14068 0.06326 148 3PY 0.12187 -0.08134 0.08704 0.06956 -0.01033 149 3PZ -0.10730 0.04599 -0.00936 -0.22749 0.18374 150 4XX -0.00264 0.00223 0.00403 -0.00066 0.00684 151 4YY 0.01057 -0.00414 0.00779 0.00549 -0.00083 152 4ZZ 0.00294 0.00243 0.00105 -0.00541 -0.00226 153 4XY 0.00021 -0.00469 -0.00161 -0.00505 0.00151 154 4XZ -0.00352 0.00013 0.00052 -0.00187 0.00371 155 4YZ -0.00564 0.00248 0.00298 -0.01064 0.00814 156 20 C 1S 0.00000 0.00000 -0.02365 0.00000 -0.00014 157 2S 0.00000 0.00000 0.06163 0.00000 0.00406 158 2PX 0.00000 0.00000 0.04390 0.00000 -0.06728 159 2PY -0.06990 -0.00833 0.00000 0.01280 0.00000 160 2PZ 0.00000 0.00000 -0.08451 0.00000 -0.13740 161 3S 0.00000 0.00000 0.07191 0.00000 -0.00482 162 3PX 0.00000 0.00000 0.02516 0.00000 -0.00829 163 3PY 0.00151 -0.02798 0.00000 0.03918 0.00000 164 3PZ 0.00000 0.00000 -0.03369 0.00000 -0.00803 165 4XX 0.00000 0.00000 0.00515 0.00000 0.01685 166 4YY 0.00000 0.00000 -0.00616 0.00000 0.00858 167 4ZZ 0.00000 0.00000 -0.00209 0.00000 -0.02624 168 4XY -0.00167 0.00420 0.00000 0.01251 0.00000 169 4XZ 0.00000 0.00000 -0.00277 0.00000 0.00474 170 4YZ 0.01518 -0.00409 0.00000 0.02154 0.00000 171 21 H 1S 0.00000 0.00000 0.01914 0.00000 0.09535 172 2S 0.00000 0.00000 0.00800 0.00000 0.12454 173 22 H 1S 0.00000 0.00000 -0.02539 0.00000 -0.13675 174 2S 0.00000 0.00000 -0.04236 -0.00001 -0.18969 175 23 O 1S -0.01461 -0.00024 0.01968 0.00494 0.00539 176 2S 0.02447 0.00024 -0.03615 -0.01251 -0.01105 177 2PX 0.06719 0.06200 0.08238 0.17166 0.08922 178 2PY 0.18752 -0.11057 -0.12507 0.08905 0.01449 179 2PZ 0.15838 -0.07137 -0.00803 0.30828 0.24468 180 3S 0.08192 0.02782 -0.10088 -0.02424 -0.02388 181 3PX 0.05697 0.04664 0.05971 0.14067 0.06325 182 3PY 0.12187 -0.08134 -0.08703 0.06957 0.01033 183 3PZ 0.10731 -0.04599 -0.00936 0.22750 0.18373 184 4XX 0.00264 -0.00223 0.00403 0.00066 0.00684 185 4YY -0.01057 0.00414 0.00779 -0.00549 -0.00083 186 4ZZ -0.00294 -0.00243 0.00105 0.00541 -0.00226 187 4XY 0.00021 -0.00469 0.00161 -0.00505 -0.00151 188 4XZ 0.00352 -0.00013 0.00052 0.00187 0.00372 189 4YZ -0.00564 0.00248 -0.00298 -0.01064 -0.00814 41 42 43 44 45 O V V V V Eigenvalues -- -0.23774 0.01200 0.08131 0.10152 0.10908 1 1 C 1S 0.01324 0.00029 -0.03487 -0.00239 0.01709 2 2S -0.01891 -0.00380 0.05888 0.00150 -0.02783 3 2PX 0.09117 0.00237 0.01840 0.02677 -0.00614 4 2PY -0.02479 0.00015 -0.08590 -0.00014 0.11039 5 2PZ 0.07910 -0.01526 -0.00390 -0.01282 0.01619 6 3S -0.12419 0.04181 0.45158 0.03242 -0.28061 7 3PX 0.03384 0.04679 0.03317 0.02748 0.06030 8 3PY -0.06333 0.02107 -0.22845 -0.04469 0.35737 9 3PZ 0.06407 0.08294 -0.01581 0.03978 -0.01125 10 4XX -0.00646 0.01976 -0.00090 -0.00868 -0.01022 11 4YY 0.00086 -0.00057 -0.01174 0.00128 0.01466 12 4ZZ 0.00844 -0.01896 0.00701 0.00612 -0.00215 13 4XY 0.00174 0.00117 0.00195 0.00600 0.00485 14 4XZ -0.00877 0.01410 0.00296 0.01165 0.00209 15 4YZ 0.00104 0.00090 -0.00307 -0.00131 -0.00587 16 2 C 1S 0.01157 0.03304 -0.03215 -0.01446 0.00792 17 2S -0.02861 -0.06080 0.06469 0.01413 -0.01564 18 2PX -0.09464 -0.04065 0.01860 0.09799 0.03053 19 2PY -0.04385 -0.06530 0.03154 0.02496 -0.00154 20 2PZ -0.07110 -0.05309 -0.10094 -0.13334 -0.06466 21 3S -0.05025 -0.29569 0.37803 0.30044 -0.01990 22 3PX 0.01460 0.00440 0.07187 0.20850 0.05084 23 3PY -0.04358 -0.10246 0.06940 0.08482 0.04356 24 3PZ -0.01735 -0.01965 -0.27115 -0.31876 -0.10648 25 4XX -0.00827 0.00706 0.00027 0.00913 0.00797 26 4YY -0.00059 -0.00153 0.00183 -0.00234 -0.00179 27 4ZZ 0.01014 0.00117 -0.01010 -0.01170 -0.00593 28 4XY -0.00010 -0.00225 0.00452 -0.00440 -0.01138 29 4XZ -0.01272 -0.00609 -0.00147 -0.00894 -0.00198 30 4YZ 0.00341 -0.00173 0.00914 0.01100 0.00275 31 3 H 1S 0.03970 0.00783 -0.04065 -0.04671 -0.01027 32 2S 0.08246 0.14849 -0.61339 -0.59583 -0.13587 33 4 C 1S 0.01157 -0.03304 -0.03215 -0.01446 0.00792 34 2S -0.02860 0.06080 0.06469 0.01413 -0.01564 35 2PX -0.09464 0.04065 0.01860 0.09799 0.03053 36 2PY 0.04385 -0.06530 -0.03153 -0.02495 0.00155 37 2PZ -0.07110 0.05308 -0.10094 -0.13335 -0.06466 38 3S -0.05025 0.29569 0.37802 0.30046 -0.01991 39 3PX 0.01460 -0.00440 0.07186 0.20849 0.05083 40 3PY 0.04359 -0.10246 -0.06939 -0.08479 -0.04356 41 3PZ -0.01736 0.01965 -0.27116 -0.31877 -0.10647 42 4XX -0.00827 -0.00706 0.00027 0.00913 0.00797 43 4YY -0.00059 0.00153 0.00183 -0.00234 -0.00179 44 4ZZ 0.01014 -0.00117 -0.01010 -0.01170 -0.00593 45 4XY 0.00010 -0.00225 -0.00452 0.00440 0.01138 46 4XZ -0.01272 0.00609 -0.00147 -0.00894 -0.00198 47 4YZ -0.00341 -0.00173 -0.00914 -0.01100 -0.00275 48 5 H 1S 0.03971 -0.00783 -0.04065 -0.04670 -0.01027 49 2S 0.08246 -0.14849 -0.61339 -0.59583 -0.13585 50 6 H 1S 0.00616 -0.00245 -0.03960 0.00708 0.05093 51 2S 0.00253 0.00132 -0.57851 -0.02787 0.62074 52 7 C 1S -0.01636 0.02886 -0.05288 0.01033 -0.01651 53 2S 0.03227 -0.04489 0.08254 -0.00421 0.02559 54 2PX 0.01457 -0.02443 -0.00509 0.17049 -0.02303 55 2PY -0.00157 0.04449 -0.05238 0.02663 -0.02309 56 2PZ -0.07776 0.08584 0.07682 -0.06246 0.06826 57 3S 0.08322 -0.30931 0.68863 -0.24898 0.32097 58 3PX 0.00087 -0.01521 0.03226 0.41451 -0.04663 59 3PY -0.00915 0.07699 -0.17002 0.08786 -0.18036 60 3PZ -0.06249 0.09055 0.20218 -0.08736 0.18912 61 4XX -0.00357 0.00598 -0.00979 0.00290 -0.00835 62 4YY 0.00213 0.00024 0.00276 0.00172 0.00361 63 4ZZ -0.00100 0.00011 -0.00307 -0.00293 0.00481 64 4XY -0.00051 0.00127 0.00277 0.00872 0.00405 65 4XZ 0.00028 -0.00524 -0.00636 -0.01244 -0.00483 66 4YZ 0.00061 -0.00409 0.00816 -0.00007 -0.00473 67 8 H 1S -0.01950 0.03856 -0.00694 0.05797 0.00137 68 2S -0.02380 0.14108 -0.40786 0.72078 -0.26321 69 9 H 1S -0.01020 -0.00603 -0.04289 -0.04479 -0.02299 70 2S -0.03186 0.09629 -0.58017 -0.34936 -0.25402 71 10 C 1S -0.01637 -0.02886 -0.05288 0.01033 -0.01651 72 2S 0.03227 0.04489 0.08255 -0.00421 0.02559 73 2PX 0.01456 0.02442 -0.00510 0.17050 -0.02304 74 2PY 0.00157 0.04450 0.05238 -0.02662 0.02308 75 2PZ -0.07776 -0.08584 0.07683 -0.06247 0.06827 76 3S 0.08322 0.30931 0.68865 -0.24901 0.32099 77 3PX 0.00086 0.01520 0.03224 0.41453 -0.04664 78 3PY 0.00915 0.07700 0.17000 -0.08784 0.18035 79 3PZ -0.06248 -0.09053 0.20220 -0.08737 0.18914 80 4XX -0.00357 -0.00598 -0.00979 0.00290 -0.00835 81 4YY 0.00213 -0.00024 0.00276 0.00172 0.00361 82 4ZZ -0.00100 -0.00011 -0.00307 -0.00293 0.00481 83 4XY 0.00051 0.00127 -0.00277 -0.00872 -0.00405 84 4XZ 0.00028 0.00524 -0.00636 -0.01244 -0.00483 85 4YZ -0.00061 -0.00409 -0.00816 0.00007 0.00473 86 11 H 1S -0.01950 -0.03856 -0.00694 0.05797 0.00137 87 2S -0.02380 -0.14109 -0.40787 0.72081 -0.26323 88 12 H 1S -0.01021 0.00603 -0.04289 -0.04479 -0.02299 89 2S -0.03187 -0.09629 -0.58018 -0.34936 -0.25403 90 13 C 1S -0.00441 -0.00112 -0.01246 0.02553 0.04712 91 2S 0.00597 0.00584 0.04215 -0.05782 -0.06529 92 2PX -0.13711 0.17607 0.06436 0.02107 -0.10043 93 2PY -0.00819 -0.00399 -0.02998 0.02912 0.10720 94 2PZ -0.20976 0.35684 -0.01253 -0.02463 0.07924 95 3S 0.06082 -0.01558 0.12307 -0.23775 -0.78790 96 3PX -0.11355 0.26302 0.13597 -0.00716 -0.23905 97 3PY -0.01588 -0.00600 -0.01950 0.11943 0.28982 98 3PZ -0.15278 0.48935 -0.04288 -0.01215 0.14005 99 4XX -0.00327 0.00060 0.00353 0.00513 0.00974 100 4YY 0.00056 0.00051 0.00242 -0.00514 -0.00097 101 4ZZ 0.00260 -0.00103 -0.00117 0.00437 -0.00147 102 4XY -0.00483 -0.01003 0.00789 -0.00054 -0.01340 103 4XZ -0.00164 0.00052 0.00039 -0.00134 -0.00374 104 4YZ -0.01069 -0.02045 -0.00394 -0.00027 0.00741 105 14 H 1S -0.01111 -0.00018 -0.01238 0.01982 0.06877 106 2S -0.01441 -0.01042 -0.30519 0.20711 0.97034 107 15 C 1S 0.01324 -0.00029 -0.03487 -0.00239 0.01709 108 2S -0.01891 0.00380 0.05888 0.00151 -0.02783 109 2PX 0.09117 -0.00237 0.01840 0.02677 -0.00614 110 2PY 0.02478 0.00014 0.08590 0.00014 -0.11039 111 2PZ 0.07909 0.01526 -0.00389 -0.01281 0.01618 112 3S -0.12419 -0.04181 0.45159 0.03241 -0.28059 113 3PX 0.03384 -0.04679 0.03317 0.02747 0.06031 114 3PY 0.06333 0.02108 0.22845 0.04468 -0.35736 115 3PZ 0.06408 -0.08294 -0.01580 0.03979 -0.01128 116 4XX -0.00646 -0.01976 -0.00090 -0.00868 -0.01022 117 4YY 0.00086 0.00057 -0.01174 0.00128 0.01466 118 4ZZ 0.00844 0.01896 0.00701 0.00612 -0.00215 119 4XY -0.00174 0.00117 -0.00195 -0.00600 -0.00485 120 4XZ -0.00877 -0.01410 0.00296 0.01164 0.00209 121 4YZ -0.00104 0.00089 0.00306 0.00131 0.00587 122 16 H 1S 0.00616 0.00245 -0.03960 0.00708 0.05093 123 2S 0.00253 -0.00132 -0.57851 -0.02786 0.62073 124 17 C 1S -0.00441 0.00112 -0.01246 0.02553 0.04712 125 2S 0.00597 -0.00584 0.04215 -0.05782 -0.06530 126 2PX -0.13711 -0.17607 0.06436 0.02107 -0.10043 127 2PY 0.00820 -0.00396 0.02998 -0.02912 -0.10721 128 2PZ -0.20976 -0.35684 -0.01253 -0.02463 0.07924 129 3S 0.06082 0.01557 0.12307 -0.23775 -0.78790 130 3PX -0.11355 -0.26302 0.13597 -0.00716 -0.23904 131 3PY 0.01588 -0.00597 0.01950 -0.11943 -0.28985 132 3PZ -0.15278 -0.48935 -0.04287 -0.01217 0.14003 133 4XX -0.00327 -0.00060 0.00353 0.00513 0.00974 134 4YY 0.00056 -0.00051 0.00242 -0.00514 -0.00097 135 4ZZ 0.00260 0.00103 -0.00117 0.00437 -0.00147 136 4XY 0.00483 -0.01003 -0.00789 0.00055 0.01340 137 4XZ -0.00164 -0.00052 0.00039 -0.00134 -0.00374 138 4YZ 0.01069 -0.02045 0.00394 0.00027 -0.00741 139 18 H 1S -0.01111 0.00018 -0.01238 0.01982 0.06877 140 2S -0.01441 0.01042 -0.30519 0.20711 0.97034 141 19 O 1S -0.00196 0.01754 -0.01150 -0.01831 -0.01266 142 2S -0.00292 -0.02684 0.02684 0.02076 0.03465 143 2PX 0.16102 -0.04938 0.01897 0.09540 0.07261 144 2PY -0.02371 -0.01019 0.01645 0.04934 0.02439 145 2PZ 0.24347 -0.01779 0.01445 0.00423 -0.02068 146 3S 0.04945 -0.18346 0.12820 0.24152 0.10800 147 3PX 0.12934 -0.05807 0.04005 0.12401 0.09962 148 3PY -0.01028 -0.02609 0.07949 0.08748 0.04969 149 3PZ 0.18120 -0.01442 0.00696 0.04564 -0.04317 150 4XX 0.00250 0.00910 0.00311 -0.00968 -0.00152 151 4YY -0.00447 0.00361 0.00263 -0.00339 0.00501 152 4ZZ -0.00445 0.00442 -0.00268 -0.00925 -0.00063 153 4XY 0.00549 -0.00285 -0.00086 -0.00226 -0.00094 154 4XZ 0.00255 -0.00085 -0.00973 0.00141 -0.00569 155 4YZ 0.00685 -0.00020 0.00064 -0.00468 0.00231 156 20 C 1S 0.00269 0.00000 -0.03574 0.04820 -0.04232 157 2S -0.00783 0.00000 0.07472 -0.05813 0.08813 158 2PX -0.09442 0.00000 -0.05626 0.00745 -0.04007 159 2PY 0.00000 -0.06182 0.00000 0.00000 0.00000 160 2PZ -0.08763 0.00000 0.11704 -0.17656 0.10509 161 3S -0.00755 0.00001 0.44976 -0.76723 0.58174 162 3PX -0.01665 0.00000 -0.20859 -0.00164 -0.17828 163 3PY 0.00000 -0.10605 0.00000 0.00001 0.00000 164 3PZ 0.03053 0.00000 0.30859 -0.37736 0.27572 165 4XX 0.02147 0.00000 -0.01009 0.00427 -0.00151 166 4YY 0.00376 0.00000 -0.00052 -0.00175 -0.00460 167 4ZZ -0.02584 0.00000 -0.00209 0.00629 -0.00125 168 4XY 0.00000 0.00501 0.00000 0.00000 0.00000 169 4XZ 0.00393 0.00000 -0.00715 0.00073 -0.00644 170 4YZ 0.00000 0.00041 0.00000 0.00000 0.00000 171 21 H 1S 0.11452 0.00000 -0.02888 0.03126 -0.00886 172 2S 0.15829 0.00000 -0.35371 0.22483 -0.35865 173 22 H 1S -0.12368 0.00000 -0.01176 0.03163 -0.01421 174 2S -0.20105 -0.00001 -0.48921 0.80300 -0.55252 175 23 O 1S -0.00196 -0.01754 -0.01150 -0.01831 -0.01265 176 2S -0.00292 0.02684 0.02684 0.02076 0.03465 177 2PX 0.16101 0.04938 0.01897 0.09540 0.07261 178 2PY 0.02372 -0.01019 -0.01644 -0.04934 -0.02438 179 2PZ 0.24347 0.01779 0.01444 0.00423 -0.02068 180 3S 0.04944 0.18346 0.12819 0.24152 0.10799 181 3PX 0.12933 0.05807 0.04005 0.12402 0.09962 182 3PY 0.01028 -0.02609 -0.07949 -0.08747 -0.04969 183 3PZ 0.18120 0.01442 0.00696 0.04564 -0.04317 184 4XX 0.00250 -0.00910 0.00311 -0.00968 -0.00152 185 4YY -0.00447 -0.00361 0.00263 -0.00339 0.00501 186 4ZZ -0.00445 -0.00442 -0.00268 -0.00925 -0.00063 187 4XY -0.00549 -0.00285 0.00086 0.00226 0.00094 188 4XZ 0.00255 0.00085 -0.00973 0.00141 -0.00569 189 4YZ -0.00685 -0.00020 -0.00064 0.00468 -0.00231 46 47 48 49 50 V V V V V Eigenvalues -- 0.13089 0.13591 0.14062 0.14499 0.15470 1 1 C 1S 0.00129 0.04068 0.03732 0.03299 -0.07155 2 2S 0.02318 -0.04157 -0.03359 -0.03698 0.07941 3 2PX -0.00640 0.02210 0.08396 0.00324 -0.02277 4 2PY 0.07735 -0.00917 -0.01360 0.22467 -0.03292 5 2PZ -0.02990 -0.05843 -0.01108 0.01570 0.01257 6 3S -0.28764 -0.69601 -0.66512 -0.75279 1.17007 7 3PX 0.14873 0.14769 0.26776 -0.02183 -0.00090 8 3PY 0.11896 -0.07034 -0.08305 0.76004 -0.12626 9 3PZ -0.04340 -0.02631 -0.11834 0.04235 0.04531 10 4XX -0.00876 -0.00456 -0.00431 0.00349 -0.00918 11 4YY 0.00756 0.00163 0.00262 0.00292 0.00055 12 4ZZ 0.00185 0.01023 0.00940 -0.00023 -0.00548 13 4XY -0.00833 -0.00568 -0.00976 -0.00104 0.00037 14 4XZ 0.00439 -0.00234 0.00630 -0.00198 -0.00328 15 4YZ -0.00153 -0.00026 -0.00301 0.00054 -0.00330 16 2 C 1S -0.00741 -0.01199 0.03339 -0.00517 0.02141 17 2S 0.03975 -0.01363 -0.06842 -0.01687 -0.03883 18 2PX -0.17921 0.10275 0.22176 0.04570 -0.01585 19 2PY 0.17194 0.03170 -0.05831 0.04252 -0.00186 20 2PZ 0.05433 -0.16841 0.08908 -0.07910 -0.08709 21 3S -0.12206 0.47704 -0.39056 0.34004 -0.23515 22 3PX -0.30322 0.37308 0.51798 0.11182 -0.13555 23 3PY 0.33974 0.14151 -0.14205 -0.12731 -0.09981 24 3PZ -0.06763 -0.33576 0.29346 -0.21643 -0.18514 25 4XX -0.00890 0.00488 0.01176 -0.00467 0.00601 26 4YY 0.01447 -0.00607 -0.00510 0.00331 -0.00804 27 4ZZ -0.00610 -0.00516 -0.00363 -0.00173 0.00600 28 4XY -0.00657 -0.00760 -0.01573 0.00408 0.00253 29 4XZ 0.00400 -0.00834 -0.01894 -0.00301 0.00340 30 4YZ 0.00249 0.00367 -0.00626 -0.00023 0.00592 31 3 H 1S -0.04084 -0.03742 0.01000 0.00619 0.00696 32 2S -0.25110 -0.70580 0.60770 -0.31959 -0.08999 33 4 C 1S 0.00741 -0.01199 0.03339 0.00517 0.02142 34 2S -0.03976 -0.01363 -0.06842 0.01686 -0.03883 35 2PX 0.17923 0.10274 0.22176 -0.04568 -0.01586 36 2PY 0.17195 -0.03170 0.05829 0.04251 0.00186 37 2PZ -0.05434 -0.16841 0.08908 0.07912 -0.08708 38 3S 0.12204 0.47702 -0.39059 -0.34003 -0.23521 39 3PX 0.30326 0.37304 0.51799 -0.11177 -0.13559 40 3PY 0.33975 -0.14153 0.14199 -0.12733 0.09978 41 3PZ 0.06762 -0.33579 0.29343 0.21645 -0.18511 42 4XX 0.00891 0.00488 0.01176 0.00467 0.00601 43 4YY -0.01448 -0.00607 -0.00510 -0.00331 -0.00804 44 4ZZ 0.00610 -0.00516 -0.00363 0.00173 0.00600 45 4XY -0.00657 0.00760 0.01573 0.00408 -0.00253 46 4XZ -0.00400 -0.00834 -0.01894 0.00301 0.00340 47 4YZ 0.00249 -0.00367 0.00626 -0.00023 -0.00592 48 5 H 1S 0.04084 -0.03742 0.01000 -0.00619 0.00695 49 2S 0.25109 -0.70582 0.60768 0.31961 -0.08996 50 6 H 1S 0.03601 0.00978 0.01443 0.02398 -0.00149 51 2S 0.33187 0.19876 0.16840 1.17779 -0.58403 52 7 C 1S -0.00886 0.00643 -0.04235 0.03942 0.01220 53 2S 0.00613 -0.00488 0.03836 -0.01519 -0.00723 54 2PX -0.03862 -0.16844 0.03464 0.00847 -0.07289 55 2PY 0.02084 0.03015 -0.06087 0.07646 -0.00529 56 2PZ 0.01116 -0.15274 0.02173 -0.07418 0.06113 57 3S 0.15481 -0.21748 0.76994 -0.87570 -0.21010 58 3PX -0.19440 -0.45150 0.07744 0.03477 -0.27617 59 3PY -0.00431 0.06215 -0.23585 -0.10002 0.10332 60 3PZ 0.00056 -0.42766 -0.04254 -0.18825 0.24400 61 4XX -0.00096 0.00721 -0.00138 0.00464 -0.00324 62 4YY -0.00378 0.00386 0.00005 -0.00123 -0.00335 63 4ZZ 0.00290 -0.00839 -0.00788 0.00758 0.00891 64 4XY 0.00111 -0.00715 -0.00322 -0.00045 -0.00657 65 4XZ -0.00264 0.00180 -0.00446 0.00152 0.00581 66 4YZ -0.00209 -0.00778 -0.00228 0.00015 0.00753 67 8 H 1S 0.00511 -0.00640 0.00765 0.00714 -0.04548 68 2S -0.17795 -0.19434 -0.23780 0.43548 -0.39724 69 9 H 1S -0.00844 0.04417 -0.01966 0.01281 0.02551 70 2S 0.08496 0.92925 -0.49094 0.42754 0.25056 71 10 C 1S 0.00886 0.00643 -0.04234 -0.03942 0.01219 72 2S -0.00613 -0.00488 0.03835 0.01519 -0.00723 73 2PX 0.03860 -0.16845 0.03464 -0.00847 -0.07289 74 2PY 0.02084 -0.03014 0.06086 0.07646 0.00529 75 2PZ -0.01117 -0.15274 0.02174 0.07418 0.06113 76 3S -0.15477 -0.21747 0.76985 0.87572 -0.21008 77 3PX 0.19435 -0.45153 0.07743 -0.03475 -0.27618 78 3PY -0.00430 -0.06213 0.23585 -0.10003 -0.10334 79 3PZ -0.00060 -0.42766 -0.04252 0.18822 0.24400 80 4XX 0.00096 0.00721 -0.00138 -0.00464 -0.00325 81 4YY 0.00378 0.00386 0.00005 0.00124 -0.00334 82 4ZZ -0.00290 -0.00838 -0.00788 -0.00758 0.00891 83 4XY 0.00111 0.00715 0.00322 -0.00045 0.00657 84 4XZ 0.00265 0.00180 -0.00446 -0.00152 0.00581 85 4YZ -0.00209 0.00778 0.00228 0.00015 -0.00753 86 11 H 1S -0.00511 -0.00640 0.00765 -0.00714 -0.04548 87 2S 0.17789 -0.19436 -0.23777 -0.43545 -0.39726 88 12 H 1S 0.00845 0.04417 -0.01966 -0.01281 0.02551 89 2S -0.08490 0.92927 -0.49090 -0.42756 0.25055 90 13 C 1S 0.03609 -0.00563 0.00092 0.01808 0.02669 91 2S -0.07192 -0.02072 -0.04161 -0.02661 -0.01574 92 2PX 0.04343 0.02992 0.11748 -0.09363 -0.03646 93 2PY 0.05936 -0.01094 -0.00403 0.05034 0.06720 94 2PZ 0.08251 -0.02328 0.02642 -0.00313 0.02915 95 3S -0.44200 0.21501 0.13895 -0.53522 -0.59992 96 3PX -0.09318 0.04787 0.13208 -0.31429 -0.03563 97 3PY 0.10612 -0.08234 -0.04050 -0.13501 0.28627 98 3PZ 0.20167 0.03178 -0.03833 0.06874 0.03198 99 4XX 0.00500 0.00158 -0.00056 -0.00022 0.00912 100 4YY -0.00133 -0.00222 -0.00465 -0.00738 0.00082 101 4ZZ -0.00149 -0.00482 -0.00187 0.00281 -0.00353 102 4XY -0.00325 0.00133 0.00780 0.00201 0.00096 103 4XZ 0.00217 0.00975 0.00836 -0.00027 -0.00391 104 4YZ -0.00350 -0.00279 -0.00012 0.00121 -0.00116 105 14 H 1S 0.02062 -0.02591 -0.03524 -0.00289 0.02659 106 2S 0.45448 -0.19992 -0.28746 0.47040 0.51430 107 15 C 1S -0.00129 0.04068 0.03732 -0.03298 -0.07156 108 2S -0.02318 -0.04157 -0.03359 0.03697 0.07941 109 2PX 0.00640 0.02209 0.08396 -0.00323 -0.02277 110 2PY 0.07735 0.00916 0.01358 0.22467 0.03293 111 2PZ 0.02989 -0.05843 -0.01108 -0.01568 0.01257 112 3S 0.28759 -0.69604 -0.66514 0.75269 1.17010 113 3PX -0.14872 0.14770 0.26777 0.02185 -0.00089 114 3PY 0.11896 0.07033 0.08302 0.76004 0.12631 115 3PZ 0.04337 -0.02631 -0.11833 -0.04229 0.04533 116 4XX 0.00876 -0.00456 -0.00431 -0.00349 -0.00918 117 4YY -0.00756 0.00163 0.00262 -0.00292 0.00055 118 4ZZ -0.00185 0.01023 0.00940 0.00023 -0.00548 119 4XY -0.00833 0.00568 0.00976 -0.00104 -0.00037 120 4XZ -0.00439 -0.00234 0.00630 0.00198 -0.00328 121 4YZ -0.00153 0.00026 0.00301 0.00054 0.00330 122 16 H 1S -0.03601 0.00978 0.01444 -0.02398 -0.00149 123 2S -0.33186 0.19880 0.16848 -1.17776 -0.58410 124 17 C 1S -0.03609 -0.00562 0.00093 -0.01808 0.02669 125 2S 0.07192 -0.02073 -0.04161 0.02660 -0.01574 126 2PX -0.04342 0.02992 0.11747 0.09364 -0.03645 127 2PY 0.05936 0.01094 0.00402 0.05034 -0.06720 128 2PZ -0.08250 -0.02327 0.02642 0.00313 0.02915 129 3S 0.44200 0.21496 0.13888 0.53527 -0.59990 130 3PX 0.09320 0.04785 0.13206 0.31432 -0.03561 131 3PY 0.10613 0.08232 0.04051 -0.13498 -0.28629 132 3PZ -0.20166 0.03181 -0.03832 -0.06876 0.03197 133 4XX -0.00500 0.00158 -0.00056 0.00022 0.00912 134 4YY 0.00133 -0.00222 -0.00465 0.00738 0.00082 135 4ZZ 0.00148 -0.00482 -0.00187 -0.00281 -0.00353 136 4XY -0.00326 -0.00133 -0.00780 0.00201 -0.00096 137 4XZ -0.00217 0.00975 0.00836 0.00027 -0.00391 138 4YZ -0.00350 0.00279 0.00012 0.00121 0.00116 139 18 H 1S -0.02062 -0.02591 -0.03524 0.00289 0.02659 140 2S -0.45450 -0.19987 -0.28740 -0.47046 0.51429 141 19 O 1S -0.07264 -0.01768 -0.03566 0.02780 -0.01370 142 2S 0.10749 0.03151 0.05637 -0.04521 0.01734 143 2PX -0.02201 0.08747 0.11380 0.01760 0.00339 144 2PY 0.07915 0.00833 0.03260 -0.01659 0.01490 145 2PZ 0.07905 -0.07028 -0.12715 -0.05647 0.01794 146 3S 0.84199 0.19246 0.39975 -0.33434 0.15422 147 3PX -0.07072 0.14602 0.16383 0.03198 -0.05339 148 3PY 0.19680 0.04458 0.06062 -0.08356 0.03564 149 3PZ 0.12823 -0.09931 -0.21994 -0.09241 0.01440 150 4XX -0.03527 -0.00429 -0.01326 0.00661 -0.01095 151 4YY -0.01253 -0.00068 -0.00564 0.00446 -0.00648 152 4ZZ -0.02582 -0.00476 -0.01560 0.00991 -0.00165 153 4XY 0.00462 0.00009 0.00696 0.00234 0.00562 154 4XZ 0.01079 -0.00155 0.00485 -0.00025 0.00453 155 4YZ 0.00149 0.00121 0.00472 -0.00425 0.00156 156 20 C 1S 0.00000 -0.02003 0.02580 0.00000 0.07663 157 2S 0.00000 0.02815 -0.03384 0.00000 -0.11928 158 2PX 0.00000 0.03027 0.13598 0.00000 0.25213 159 2PY 0.37270 -0.00001 -0.00001 -0.11624 -0.00001 160 2PZ 0.00001 0.03241 0.07155 0.00000 0.08869 161 3S -0.00001 0.27032 -0.40207 0.00001 -1.21036 162 3PX 0.00002 0.18467 0.37426 0.00000 0.63703 163 3PY 0.93422 -0.00004 -0.00002 -0.39647 -0.00002 164 3PZ 0.00002 0.14003 0.13115 -0.00001 0.17711 165 4XX 0.00000 0.00556 0.01466 0.00000 0.00786 166 4YY 0.00000 -0.01132 -0.01197 0.00000 0.00357 167 4ZZ 0.00000 -0.00059 0.00601 0.00000 0.00319 168 4XY -0.02386 0.00000 0.00000 0.00495 0.00000 169 4XZ 0.00000 0.00232 -0.00331 0.00000 0.00024 170 4YZ 0.01532 0.00000 0.00000 -0.00562 0.00000 171 21 H 1S 0.00000 0.03465 0.05755 0.00000 0.05316 172 2S 0.00004 0.14104 0.75137 -0.00001 1.47467 173 22 H 1S 0.00000 -0.00706 0.02565 0.00000 0.01117 174 2S -0.00001 -0.32096 -0.03280 0.00001 0.17292 175 23 O 1S 0.07263 -0.01769 -0.03566 -0.02780 -0.01370 176 2S -0.10748 0.03152 0.05637 0.04521 0.01734 177 2PX 0.02202 0.08747 0.11380 -0.01759 0.00339 178 2PY 0.07914 -0.00834 -0.03260 -0.01660 -0.01490 179 2PZ -0.07907 -0.07027 -0.12715 0.05646 0.01795 180 3S -0.84195 0.19252 0.39978 0.33435 0.15427 181 3PX 0.07074 0.14602 0.16383 -0.03196 -0.05338 182 3PY 0.19680 -0.04459 -0.06061 -0.08357 -0.03565 183 3PZ -0.12826 -0.09930 -0.21993 0.09240 0.01442 184 4XX 0.03527 -0.00430 -0.01326 -0.00661 -0.01095 185 4YY 0.01253 -0.00068 -0.00564 -0.00446 -0.00648 186 4ZZ 0.02582 -0.00476 -0.01560 -0.00991 -0.00165 187 4XY 0.00462 -0.00009 -0.00696 0.00234 -0.00562 188 4XZ -0.01078 -0.00155 0.00485 0.00025 0.00453 189 4YZ 0.00149 -0.00121 -0.00472 -0.00425 -0.00156 51 52 53 54 55 V V V V V Eigenvalues -- 0.17191 0.17328 0.17610 0.20204 0.20530 1 1 C 1S 0.01122 0.05805 0.01606 -0.01388 -0.05306 2 2S -0.05636 -0.06592 -0.03068 0.00159 0.09870 3 2PX -0.08114 -0.05051 -0.08050 0.11499 -0.00784 4 2PY -0.01717 0.02185 0.02431 0.07847 -0.11587 5 2PZ 0.05167 -0.09711 -0.00042 0.24681 0.00198 6 3S 0.09059 -0.97437 -0.17435 0.28030 0.64895 7 3PX -0.17521 -0.18906 -0.14398 0.34844 0.03882 8 3PY 0.19711 0.18788 0.20140 0.46334 -0.71103 9 3PZ 0.28809 -0.33928 -0.28012 0.90982 -0.05746 10 4XX 0.00504 0.00787 0.00951 0.00446 -0.00100 11 4YY -0.00571 -0.00292 -0.00107 0.00045 0.00098 12 4ZZ -0.00015 0.00414 -0.00581 -0.00912 -0.00683 13 4XY 0.00199 0.00782 0.00769 -0.00477 -0.00274 14 4XZ -0.00643 -0.00181 -0.00638 0.00619 -0.00337 15 4YZ -0.01275 0.00489 0.00975 -0.00940 0.00237 16 2 C 1S 0.00587 -0.03725 -0.07997 -0.03358 -0.05051 17 2S 0.00005 0.05529 0.08691 0.03772 0.08967 18 2PX -0.04567 -0.10673 0.04046 0.07568 0.03255 19 2PY 0.07427 0.02982 -0.03736 0.07177 0.00646 20 2PZ 0.00245 -0.02227 -0.16863 0.00725 -0.10590 21 3S -0.07221 0.55952 1.47955 0.69674 0.56853 22 3PX -0.13790 -0.33862 0.22753 0.22370 0.13731 23 3PY 0.17684 0.27363 -0.33931 0.34155 0.23040 24 3PZ 0.12884 -0.04977 -0.63607 -0.04419 -0.53057 25 4XX 0.00516 -0.00822 -0.00123 -0.01019 -0.00689 26 4YY 0.00773 0.01238 -0.01307 0.00258 -0.00878 27 4ZZ -0.00506 -0.00218 -0.00385 0.00533 -0.00242 28 4XY -0.00292 0.00986 0.00107 -0.02074 -0.00099 29 4XZ 0.00033 0.00545 0.00166 0.00233 -0.00202 30 4YZ -0.00144 -0.00733 -0.00439 -0.00935 -0.00405 31 3 H 1S -0.02124 -0.02107 -0.02922 0.02590 -0.03407 32 2S -0.03273 -0.47065 -1.12424 -0.31753 -0.90735 33 4 C 1S -0.00587 -0.03727 0.07996 -0.03357 0.05051 34 2S -0.00005 0.05531 -0.08689 0.03771 -0.08968 35 2PX 0.04567 -0.10672 -0.04049 0.07569 -0.03256 36 2PY 0.07427 -0.02982 -0.03738 -0.07177 0.00647 37 2PZ -0.00244 -0.02232 0.16862 0.00725 0.10589 38 3S 0.07221 0.55992 -1.47938 0.69671 -0.56866 39 3PX 0.13787 -0.33859 -0.22762 0.22371 -0.13736 40 3PY 0.17685 -0.27355 -0.33943 -0.34154 0.23041 41 3PZ -0.12883 -0.04995 0.63603 -0.04418 0.53055 42 4XX -0.00516 -0.00822 0.00122 -0.01019 0.00689 43 4YY -0.00773 0.01237 0.01307 0.00259 0.00878 44 4ZZ 0.00506 -0.00218 0.00385 0.00533 0.00242 45 4XY -0.00292 -0.00986 0.00107 0.02074 -0.00099 46 4XZ -0.00033 0.00546 -0.00165 0.00233 0.00202 47 4YZ -0.00144 0.00733 -0.00439 0.00935 -0.00406 48 5 H 1S 0.02124 -0.02108 0.02922 0.02591 0.03406 49 2S 0.03273 -0.47097 1.12409 -0.31748 0.90737 50 6 H 1S -0.01355 -0.00706 0.00661 0.01248 -0.05380 51 2S 0.11961 0.50167 0.26876 0.39249 -1.07635 52 7 C 1S 0.08943 -0.04017 -0.05634 0.04731 0.06100 53 2S -0.08253 0.02826 0.04249 -0.04769 -0.07917 54 2PX -0.04166 0.07488 -0.03925 0.02416 -0.03388 55 2PY -0.05815 -0.05654 0.06935 0.06380 0.01560 56 2PZ -0.06924 -0.02188 0.04426 0.11623 -0.04129 57 3S -1.68684 0.78135 1.04484 -0.89218 -0.77418 58 3PX -0.13464 0.20903 -0.04375 -0.05873 -0.14054 59 3PY -0.42835 -0.29054 0.25428 0.24538 0.16495 60 3PZ -0.14853 -0.22223 0.05111 0.61350 -0.21081 61 4XX 0.00126 0.00552 0.00068 -0.00726 0.00147 62 4YY 0.01597 0.00004 -0.01413 -0.00018 0.00931 63 4ZZ -0.00306 -0.01382 -0.00001 0.01419 0.00805 64 4XY 0.00204 0.00501 0.00286 -0.00617 0.00099 65 4XZ 0.00375 0.00473 0.00542 -0.00661 0.00220 66 4YZ 0.00292 -0.00982 -0.00083 0.01391 0.00366 67 8 H 1S -0.01288 0.01973 -0.01446 -0.03353 0.01349 68 2S 0.37017 -0.02970 -0.42631 0.08642 0.35791 69 9 H 1S 0.01521 0.01045 0.01782 -0.04573 0.02974 70 2S 0.72190 -0.44677 -0.19874 -0.03100 0.67658 71 10 C 1S -0.08943 -0.04019 0.05633 0.04730 -0.06100 72 2S 0.08253 0.02827 -0.04249 -0.04768 0.07917 73 2PX 0.04167 0.07486 0.03927 0.02415 0.03388 74 2PY -0.05815 0.05653 0.06937 -0.06382 0.01560 75 2PZ 0.06923 -0.02187 -0.04426 0.11622 0.04128 76 3S 1.68687 0.78159 -1.04464 -0.89207 0.77422 77 3PX 0.13466 0.20899 0.04381 -0.05874 0.14056 78 3PY -0.42834 0.29051 0.25437 -0.24547 0.16497 79 3PZ 0.14849 -0.22221 -0.05113 0.61347 0.21081 80 4XX -0.00126 0.00552 -0.00068 -0.00726 -0.00147 81 4YY -0.01598 0.00003 0.01413 -0.00018 -0.00931 82 4ZZ 0.00306 -0.01382 0.00001 0.01419 -0.00805 83 4XY 0.00204 -0.00501 0.00286 0.00617 0.00099 84 4XZ -0.00375 0.00473 -0.00542 -0.00661 -0.00220 85 4YZ 0.00292 0.00982 -0.00082 -0.01391 0.00366 86 11 H 1S 0.01289 0.01973 0.01446 -0.03353 -0.01349 87 2S -0.37016 -0.02982 0.42629 0.08638 -0.35790 88 12 H 1S -0.01521 0.01045 -0.01782 -0.04573 -0.02974 89 2S -0.72192 -0.44679 0.19861 -0.03101 -0.67660 90 13 C 1S -0.06953 -0.02197 -0.04209 -0.00442 0.04019 91 2S 0.11204 0.06159 0.07066 0.03045 -0.09627 92 2PX 0.04986 -0.06193 0.05763 0.03680 -0.06607 93 2PY -0.06487 -0.02867 -0.04978 -0.03870 0.02155 94 2PZ -0.05658 0.00277 0.06506 -0.06589 0.02785 95 3S 0.87599 0.28508 0.40470 0.09296 -0.25632 96 3PX 0.46619 -0.10802 0.31207 0.14014 -0.47288 97 3PY -0.31767 -0.17446 -0.22680 -0.12007 0.37561 98 3PZ -0.26534 0.08559 -0.04621 -0.23576 0.21463 99 4XX -0.00194 -0.00521 -0.00558 -0.00092 -0.00324 100 4YY -0.01051 0.00707 -0.00580 -0.00001 0.00974 101 4ZZ -0.00212 0.00152 -0.00024 0.00595 -0.00159 102 4XY -0.00383 -0.00516 -0.00447 -0.00662 0.00552 103 4XZ 0.00400 -0.00049 0.00154 -0.00977 -0.00030 104 4YZ 0.00278 0.00741 -0.00140 -0.01307 -0.00280 105 14 H 1S -0.04307 0.01240 -0.03500 0.00996 0.01040 106 2S -1.08980 -0.07860 -0.63202 -0.35191 0.81310 107 15 C 1S -0.01122 0.05806 -0.01604 -0.01387 0.05306 108 2S 0.05636 -0.06593 0.03066 0.00158 -0.09869 109 2PX 0.08114 -0.05053 0.08049 0.11498 0.00783 110 2PY -0.01717 -0.02185 0.02430 -0.07849 -0.11589 111 2PZ -0.05168 -0.09711 0.00040 0.24680 -0.00201 112 3S -0.09060 -0.97443 0.17408 0.28026 -0.64888 113 3PX 0.17521 -0.18909 0.14391 0.34844 -0.03887 114 3PY 0.19711 -0.18791 0.20130 -0.46345 -0.71111 115 3PZ -0.28811 -0.33936 0.28006 0.90978 0.05731 116 4XX -0.00504 0.00787 -0.00951 0.00446 0.00100 117 4YY 0.00571 -0.00292 0.00107 0.00045 -0.00098 118 4ZZ 0.00015 0.00414 0.00581 -0.00912 0.00683 119 4XY 0.00199 -0.00782 0.00769 0.00477 -0.00274 120 4XZ 0.00643 -0.00181 0.00638 0.00619 0.00337 121 4YZ -0.01275 -0.00490 0.00975 0.00941 0.00236 122 16 H 1S 0.01355 -0.00706 -0.00661 0.01248 0.05381 123 2S -0.11958 0.50173 -0.26858 0.39257 1.07642 124 17 C 1S 0.06953 -0.02199 0.04209 -0.00443 -0.04019 125 2S -0.11203 0.06162 -0.07063 0.03046 0.09627 126 2PX -0.04986 -0.06191 -0.05764 0.03681 0.06609 127 2PY -0.06488 0.02868 -0.04976 0.03871 0.02156 128 2PZ 0.05657 0.00279 -0.06507 -0.06589 -0.02786 129 3S -0.87599 0.28523 -0.40458 0.09297 0.25633 130 3PX -0.46617 -0.10791 -0.31209 0.14020 0.47294 131 3PY -0.31769 0.17454 -0.22673 0.12014 0.37565 132 3PZ 0.26532 0.08557 0.04621 -0.23577 -0.21461 133 4XX 0.00194 -0.00521 0.00558 -0.00092 0.00325 134 4YY 0.01051 0.00707 0.00581 -0.00001 -0.00974 135 4ZZ 0.00212 0.00152 0.00024 0.00595 0.00159 136 4XY -0.00383 0.00516 -0.00447 0.00663 0.00551 137 4XZ -0.00400 -0.00049 -0.00154 -0.00977 0.00030 138 4YZ 0.00278 -0.00741 -0.00140 0.01307 -0.00280 139 18 H 1S 0.04307 0.01239 0.03501 0.00995 -0.01039 140 2S 1.08978 -0.07884 0.63196 -0.35201 -0.81318 141 19 O 1S -0.01855 0.04384 -0.00129 0.03506 0.00264 142 2S 0.00558 -0.06941 -0.00327 -0.03548 0.00546 143 2PX -0.04608 -0.12676 -0.01376 0.01269 0.00558 144 2PY 0.03562 -0.07368 0.03990 -0.10467 0.01544 145 2PZ 0.00389 0.01914 0.00857 -0.05734 -0.02364 146 3S 0.30502 -0.57131 0.02191 -0.49947 -0.09139 147 3PX -0.01690 -0.27256 -0.07367 -0.00517 -0.02403 148 3PY 0.05865 -0.17138 0.07193 -0.22822 -0.01900 149 3PZ 0.02527 0.04361 -0.01420 -0.10265 -0.06069 150 4XX -0.01300 0.00550 -0.00621 0.01609 -0.00183 151 4YY -0.01102 0.01010 0.00273 0.01494 0.00181 152 4ZZ -0.01287 0.01540 -0.00513 0.01558 0.00719 153 4XY 0.00238 -0.00109 -0.00425 -0.00734 -0.00075 154 4XZ 0.00698 0.00337 0.00381 0.00331 0.00581 155 4YZ -0.00365 0.00302 0.00539 0.00877 -0.00122 156 20 C 1S 0.00000 -0.00063 0.00000 -0.06642 0.00001 157 2S 0.00000 -0.00802 0.00000 0.13188 -0.00001 158 2PX 0.00001 0.27873 0.00004 0.20332 -0.00001 159 2PY 0.13813 0.00000 -0.00359 0.00001 0.02678 160 2PZ 0.00000 0.06930 0.00001 -0.05102 0.00001 161 3S -0.00001 -0.16660 -0.00001 0.73562 -0.00007 162 3PX 0.00002 0.77585 0.00010 0.62848 -0.00003 163 3PY 0.26811 -0.00002 0.17616 0.00002 -0.04727 164 3PZ 0.00000 0.14740 0.00001 -0.16744 0.00002 165 4XX 0.00000 -0.00059 0.00000 0.00507 0.00000 166 4YY 0.00000 0.00255 0.00000 -0.00962 0.00000 167 4ZZ 0.00000 -0.00101 0.00000 0.00263 0.00000 168 4XY -0.00851 0.00000 -0.00151 0.00000 -0.00525 169 4XZ 0.00000 0.00894 0.00000 0.01648 0.00000 170 4YZ 0.00818 0.00000 0.00413 0.00000 0.00040 171 21 H 1S 0.00000 0.01568 0.00000 0.02773 0.00000 172 2S 0.00004 1.05102 0.00013 0.28933 0.00001 173 22 H 1S 0.00000 -0.01907 0.00000 0.00129 0.00000 174 2S 0.00000 -0.35920 -0.00005 -0.35658 0.00001 175 23 O 1S 0.01855 0.04383 0.00130 0.03506 -0.00264 176 2S -0.00559 -0.06941 0.00325 -0.03548 -0.00545 177 2PX 0.04607 -0.12677 0.01372 0.01269 -0.00558 178 2PY 0.03562 0.07366 0.03992 0.10467 0.01542 179 2PZ -0.00389 0.01913 -0.00855 -0.05735 0.02365 180 3S -0.30506 -0.57129 -0.02210 -0.49949 0.09146 181 3PX 0.01688 -0.27258 0.07359 -0.00517 0.02403 182 3PY 0.05866 0.17135 0.07198 0.22823 -0.01904 183 3PZ -0.02528 0.04359 0.01423 -0.10266 0.06070 184 4XX 0.01300 0.00549 0.00622 0.01609 0.00183 185 4YY 0.01103 0.01010 -0.00273 0.01494 -0.00181 186 4ZZ 0.01287 0.01539 0.00514 0.01558 -0.00719 187 4XY 0.00238 0.00109 -0.00425 0.00734 -0.00075 188 4XZ -0.00698 0.00337 -0.00381 0.00331 -0.00581 189 4YZ -0.00365 -0.00302 0.00539 -0.00877 -0.00122 56 57 58 59 60 V V V V V Eigenvalues -- 0.21066 0.22025 0.22366 0.22762 0.23990 1 1 C 1S 0.01377 0.03548 -0.05127 0.00096 -0.04626 2 2S -0.01079 -0.04200 0.04387 0.00649 0.04050 3 2PX 0.16952 -0.20241 -0.07149 -0.03050 -0.03151 4 2PY -0.18689 -0.11663 0.01711 -0.00200 0.00488 5 2PZ -0.03423 0.11376 -0.11273 0.00368 0.03104 6 3S -0.20648 -0.63937 0.93502 -0.02340 1.08661 7 3PX 0.66411 -0.87083 -0.54067 0.20278 -0.13468 8 3PY -0.78283 -0.56667 0.07958 -0.04727 -0.07640 9 3PZ -0.16236 0.44449 -0.27770 0.06867 -0.00236 10 4XX 0.00431 0.00748 -0.01316 0.00264 -0.00914 11 4YY -0.00449 -0.00349 0.00504 0.00361 0.01960 12 4ZZ 0.00048 0.00105 -0.00212 -0.00515 -0.01587 13 4XY -0.00400 0.01017 0.00493 -0.00719 -0.00629 14 4XZ 0.00528 -0.00713 -0.00087 -0.01651 -0.00124 15 4YZ 0.00250 -0.01086 0.00541 0.00185 0.00954 16 2 C 1S -0.03485 0.02658 0.06177 0.03229 0.02295 17 2S 0.05135 -0.04770 -0.07706 -0.02791 -0.02243 18 2PX 0.02718 0.07563 -0.01065 0.10086 0.06201 19 2PY 0.01253 -0.05661 -0.11757 0.04449 0.20999 20 2PZ 0.10892 -0.03441 -0.07160 0.04457 0.06450 21 3S 0.60528 -0.40381 -1.05155 -0.70638 -0.44886 22 3PX 0.23424 0.27838 -0.20500 0.11654 0.28424 23 3PY 0.15409 -0.22254 -0.34446 0.17710 0.79041 24 3PZ 0.43011 -0.22207 -0.30484 0.13231 0.21977 25 4XX -0.00939 -0.00441 0.01598 0.00626 -0.00238 26 4YY 0.01265 0.00158 -0.00061 0.00662 0.01685 27 4ZZ -0.00055 0.00375 -0.00431 -0.00945 -0.01081 28 4XY -0.00006 -0.00635 -0.00212 0.00384 0.00190 29 4XZ -0.00612 -0.00561 0.00301 -0.00788 -0.00532 30 4YZ -0.01388 0.02187 0.01529 0.00020 0.00212 31 3 H 1S 0.00775 -0.04218 -0.05045 -0.01090 -0.03168 32 2S 0.13837 0.02977 0.19618 0.32502 0.01988 33 4 C 1S -0.03484 0.02659 0.06180 -0.03224 -0.02295 34 2S 0.05133 -0.04771 -0.07708 0.02786 0.02242 35 2PX 0.02718 0.07563 -0.01058 -0.10087 -0.06199 36 2PY -0.01254 0.05659 0.11752 0.04457 0.21000 37 2PZ 0.10893 -0.03440 -0.07156 -0.04462 -0.06449 38 3S 0.60514 -0.40389 -1.05204 0.70566 0.44880 39 3PX 0.23424 0.27842 -0.20491 -0.11670 -0.28421 40 3PY -0.15411 0.22248 0.34428 0.17733 0.79044 41 3PZ 0.43015 -0.22203 -0.30474 -0.13252 -0.21976 42 4XX -0.00939 -0.00441 0.01598 -0.00625 0.00238 43 4YY 0.01265 0.00159 -0.00061 -0.00662 -0.01685 44 4ZZ -0.00055 0.00375 -0.00431 0.00945 0.01081 45 4XY 0.00006 0.00635 0.00212 0.00384 0.00190 46 4XZ -0.00612 -0.00561 0.00301 0.00788 0.00532 47 4YZ 0.01388 -0.02187 -0.01529 0.00019 0.00211 48 5 H 1S 0.00775 -0.04218 -0.05046 0.01086 0.03167 49 2S 0.13849 0.02980 0.19635 -0.32490 -0.01989 50 6 H 1S -0.03763 -0.02221 0.01551 0.01985 0.10531 51 2S -0.85387 -0.33852 -0.21225 0.00629 -0.16521 52 7 C 1S -0.00911 -0.01062 0.02795 -0.02008 -0.02517 53 2S -0.00507 0.01366 -0.03430 0.02163 0.02420 54 2PX 0.02246 -0.01484 0.08094 -0.30113 0.07452 55 2PY -0.01224 0.00293 0.03352 0.05530 0.30706 56 2PZ -0.05355 0.05621 -0.06421 0.01100 0.02135 57 3S 0.19337 0.10839 -0.52407 0.36347 0.46585 58 3PX -0.05038 0.03600 0.36821 -1.23992 0.29174 59 3PY 0.05501 0.06389 0.13951 0.26207 1.26378 60 3PZ -0.39935 0.05175 -0.07950 -0.01993 0.08611 61 4XX 0.01386 0.00042 0.00323 0.00172 0.00768 62 4YY -0.00231 0.00343 -0.00259 -0.00617 -0.02359 63 4ZZ -0.01403 -0.00703 0.00420 0.00212 0.01338 64 4XY -0.00564 0.00461 0.01590 0.00816 -0.00247 65 4XZ -0.00540 0.01090 -0.00328 0.00380 0.00455 66 4YZ 0.00090 0.01461 -0.00852 -0.00053 -0.00087 67 8 H 1S 0.03698 -0.05271 0.06485 -0.03422 0.02968 68 2S 0.15310 -0.24799 0.75116 -1.25071 0.64001 69 9 H 1S 0.00807 0.00195 -0.01780 0.04135 0.04741 70 2S 0.11512 -0.08325 0.01554 1.11087 0.09636 71 10 C 1S -0.00911 -0.01063 0.02794 0.02010 0.02517 72 2S -0.00506 0.01367 -0.03429 -0.02165 -0.02420 73 2PX 0.02246 -0.01482 0.08073 0.30118 -0.07453 74 2PY 0.01225 -0.00296 -0.03354 0.05528 0.30705 75 2PZ -0.05354 0.05623 -0.06420 -0.01104 -0.02132 76 3S 0.19343 0.10851 -0.52391 -0.36382 -0.46586 77 3PX -0.05038 0.03611 0.36734 1.24015 -0.29177 78 3PY -0.05495 -0.06399 -0.13965 0.26201 1.26377 79 3PZ -0.39934 0.05178 -0.07949 0.01990 -0.08599 80 4XX 0.01386 0.00042 0.00323 -0.00172 -0.00768 81 4YY -0.00231 0.00343 -0.00259 0.00617 0.02359 82 4ZZ -0.01403 -0.00703 0.00421 -0.00211 -0.01338 83 4XY 0.00564 -0.00461 -0.01591 0.00815 -0.00247 84 4XZ -0.00540 0.01090 -0.00328 -0.00381 -0.00455 85 4YZ -0.00089 -0.01460 0.00852 -0.00052 -0.00087 86 11 H 1S 0.03698 -0.05270 0.06482 0.03426 -0.02969 87 2S 0.15306 -0.24792 0.75030 1.25120 -0.64004 88 12 H 1S 0.00806 0.00195 -0.01778 -0.04136 -0.04741 89 2S 0.11506 -0.08336 0.01632 -1.11085 -0.09637 90 13 C 1S 0.03032 -0.04421 0.00893 0.00419 -0.00422 91 2S -0.05250 0.01618 -0.05307 0.00777 0.01476 92 2PX -0.08561 -0.14154 0.06788 -0.05282 0.09261 93 2PY 0.12496 -0.07157 -0.03949 -0.03475 0.03035 94 2PZ 0.00988 0.11937 -0.01755 -0.01037 -0.07441 95 3S -0.73307 0.99250 0.05985 -0.31281 0.23532 96 3PX -0.20314 -0.64048 0.16104 -0.06032 0.47646 97 3PY 0.43593 -0.32743 0.01451 -0.17260 0.13968 98 3PZ 0.05856 0.36201 -0.00991 0.06032 -0.29353 99 4XX -0.01173 -0.00776 0.00914 -0.00199 0.00485 100 4YY 0.00372 0.00134 -0.01060 0.00452 -0.00436 101 4ZZ 0.00613 -0.00449 -0.00214 -0.00370 0.00355 102 4XY 0.00881 -0.02135 0.00810 0.00189 -0.00545 103 4XZ 0.00467 0.01336 -0.00352 0.00366 -0.00600 104 4YZ -0.00818 0.01215 0.00490 0.00164 0.00396 105 14 H 1S -0.03621 0.04023 0.00831 -0.01683 0.02731 106 2S 0.76292 0.22118 -0.15702 0.05554 -0.44616 107 15 C 1S 0.01378 0.03548 -0.05127 -0.00100 0.04626 108 2S -0.01081 -0.04200 0.04388 -0.00645 -0.04050 109 2PX 0.16952 -0.20241 -0.07151 0.03046 0.03149 110 2PY 0.18689 0.11661 -0.01711 -0.00202 0.00489 111 2PZ -0.03421 0.11377 -0.11273 -0.00377 -0.03102 112 3S -0.20656 -0.63929 0.93508 0.02410 -1.08665 113 3PX 0.66412 -0.87088 -0.54054 -0.20311 0.13459 114 3PY 0.78279 0.56660 -0.07953 -0.04738 -0.07636 115 3PZ -0.16229 0.44452 -0.27765 -0.06890 0.00243 116 4XX 0.00431 0.00748 -0.01316 -0.00265 0.00914 117 4YY -0.00449 -0.00349 0.00505 -0.00361 -0.01961 118 4ZZ 0.00048 0.00105 -0.00213 0.00514 0.01587 119 4XY 0.00400 -0.01017 -0.00492 -0.00719 -0.00629 120 4XZ 0.00528 -0.00713 -0.00088 0.01651 0.00124 121 4YZ -0.00250 0.01086 -0.00541 0.00185 0.00954 122 16 H 1S -0.03763 -0.02220 0.01553 -0.01983 -0.10531 123 2S -0.85377 -0.33849 -0.21227 -0.00640 0.16519 124 17 C 1S 0.03032 -0.04421 0.00893 -0.00418 0.00421 125 2S -0.05249 0.01619 -0.05307 -0.00781 -0.01476 126 2PX -0.08561 -0.14154 0.06784 0.05288 -0.09262 127 2PY -0.12496 0.07156 0.03951 -0.03472 0.03035 128 2PZ 0.00987 0.11937 -0.01755 0.01035 0.07442 129 3S -0.73309 0.99255 0.05965 0.31279 -0.23522 130 3PX -0.20309 -0.64043 0.16100 0.06048 -0.47651 131 3PY -0.43588 0.32739 -0.01442 -0.17262 0.13969 132 3PZ 0.05850 0.36200 -0.00987 -0.06037 0.29357 133 4XX -0.01173 -0.00776 0.00914 0.00200 -0.00485 134 4YY 0.00372 0.00134 -0.01060 -0.00452 0.00436 135 4ZZ 0.00614 -0.00449 -0.00214 0.00370 -0.00355 136 4XY -0.00881 0.02135 -0.00810 0.00188 -0.00545 137 4XZ 0.00467 0.01336 -0.00352 -0.00366 0.00600 138 4YZ 0.00818 -0.01215 -0.00490 0.00163 0.00396 139 18 H 1S -0.03621 0.04024 0.00830 0.01683 -0.02730 140 2S 0.76285 0.22111 -0.15696 -0.05567 0.44616 141 19 O 1S 0.03804 0.00960 0.00774 0.01645 0.00383 142 2S -0.04467 -0.03084 0.00265 -0.01871 0.00346 143 2PX -0.03312 0.09497 0.11274 -0.00955 0.01033 144 2PY -0.13429 -0.08290 -0.08278 -0.07122 -0.03795 145 2PZ -0.05986 -0.06025 -0.08682 0.03363 -0.00423 146 3S -0.54180 -0.07068 -0.16934 -0.23028 -0.14019 147 3PX -0.06041 0.26605 0.22706 -0.03589 0.05934 148 3PY -0.25383 -0.21996 -0.24432 -0.08890 -0.12004 149 3PZ -0.10630 -0.11736 -0.17636 0.03724 0.00273 150 4XX 0.01923 0.00086 -0.00146 0.01311 0.00048 151 4YY 0.01187 -0.00330 0.00154 0.00216 -0.00327 152 4ZZ 0.01468 -0.00447 0.01513 0.00808 0.00992 153 4XY -0.00175 -0.00792 0.00093 0.00165 0.01240 154 4XZ 0.00323 0.01125 0.00539 -0.00519 0.00481 155 4YZ 0.00587 -0.00437 -0.00095 0.00227 -0.00827 156 20 C 1S -0.06732 -0.04069 -0.08929 -0.00003 0.00000 157 2S 0.09635 0.04925 0.10912 0.00004 0.00000 158 2PX 0.04164 0.06591 0.09930 0.00004 0.00001 159 2PY 0.00000 -0.00001 0.00003 -0.08473 0.07987 160 2PZ -0.08334 -0.17487 0.19101 0.00007 -0.00001 161 3S 0.95195 0.53644 1.50988 0.00057 0.00004 162 3PX 0.32001 0.27933 0.49254 0.00019 0.00003 163 3PY 0.00000 0.00001 0.00006 -0.14738 -0.24723 164 3PZ -0.23415 -0.62526 0.29172 0.00010 -0.00004 165 4XX 0.00787 -0.00054 0.00999 0.00000 0.00000 166 4YY -0.01124 -0.01496 -0.01365 0.00000 0.00000 167 4ZZ -0.00283 0.01594 -0.00434 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.01157 -0.00585 169 4XZ 0.01880 0.00925 0.00651 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 -0.00655 -0.00396 171 21 H 1S 0.01892 0.01113 0.05978 0.00002 0.00000 172 2S -0.25160 -0.16263 0.05078 0.00002 0.00001 173 22 H 1S -0.01305 0.07101 -0.05269 -0.00002 0.00001 174 2S -0.26473 0.47301 -1.33286 -0.00049 0.00003 175 23 O 1S 0.03804 0.00960 0.00776 -0.01644 -0.00383 176 2S -0.04467 -0.03084 0.00263 0.01871 -0.00347 177 2PX -0.03312 0.09496 0.11273 0.00963 -0.01031 178 2PY 0.13429 0.08290 0.08284 -0.07115 -0.03794 179 2PZ -0.05986 -0.06024 -0.08679 -0.03369 0.00421 180 3S -0.54180 -0.07070 -0.16950 0.23012 0.14019 181 3PX -0.06041 0.26604 0.22704 0.03606 -0.05930 182 3PY 0.25383 0.21998 0.24440 -0.08870 -0.12001 183 3PZ -0.10630 -0.11734 -0.17632 -0.03736 -0.00276 184 4XX 0.01923 0.00085 -0.00145 -0.01311 -0.00048 185 4YY 0.01187 -0.00330 0.00154 -0.00216 0.00327 186 4ZZ 0.01468 -0.00447 0.01514 -0.00807 -0.00992 187 4XY 0.00175 0.00791 -0.00093 0.00165 0.01241 188 4XZ 0.00323 0.01125 0.00539 0.00519 -0.00481 189 4YZ -0.00587 0.00437 0.00095 0.00227 -0.00827 61 62 63 64 65 V V V V V Eigenvalues -- 0.24675 0.25522 0.28059 0.31709 0.34531 1 1 C 1S 0.03529 -0.01849 -0.05736 0.02212 -0.03970 2 2S -0.02964 0.02135 0.05965 -0.03814 0.02032 3 2PX -0.08043 -0.00079 -0.06839 0.06952 0.20316 4 2PY -0.10930 0.01744 0.09743 -0.03975 0.05519 5 2PZ 0.14305 0.05573 0.04400 0.18151 0.16754 6 3S -0.65544 0.43407 1.17803 -0.31008 1.08171 7 3PX -0.16290 0.06834 -0.77982 0.35877 1.18233 8 3PY -0.50388 0.08983 0.41927 0.05243 0.49750 9 3PZ 0.52284 0.35698 0.33556 0.59414 0.65626 10 4XX 0.01123 0.00332 -0.00214 0.02674 -0.00870 11 4YY -0.00160 0.00659 0.00869 -0.00892 0.00649 12 4ZZ -0.00131 -0.01043 -0.01213 -0.01421 -0.00076 13 4XY 0.00399 -0.01217 0.02430 -0.00901 -0.00384 14 4XZ 0.00439 -0.00343 -0.00790 0.00115 0.02045 15 4YZ -0.00478 -0.02211 -0.00598 0.00277 -0.00412 16 2 C 1S -0.02602 0.05599 -0.04360 0.07629 -0.01899 17 2S 0.05501 -0.08255 0.04228 -0.12022 0.00609 18 2PX 0.01972 0.01364 0.16548 0.09750 -0.20306 19 2PY 0.06233 0.24735 -0.07209 -0.14661 -0.17277 20 2PZ 0.07728 -0.16186 0.13556 -0.18871 -0.08364 21 3S 0.34899 -0.83170 0.88932 -1.11899 0.38133 22 3PX 0.31882 0.12260 0.82794 0.20962 -0.73722 23 3PY 0.02941 1.02232 -0.42585 -0.33111 -0.86172 24 3PZ 0.14880 -0.52005 0.59873 -0.49214 -0.22687 25 4XX -0.00664 -0.00574 0.00263 0.02641 -0.00037 26 4YY -0.00141 0.01993 -0.00769 -0.00535 -0.00981 27 4ZZ 0.00312 -0.01017 -0.00326 -0.01238 0.01031 28 4XY 0.00562 0.00283 0.00664 -0.00051 0.00479 29 4XZ -0.00434 -0.00449 -0.00733 -0.00906 0.00831 30 4YZ -0.00544 -0.00502 0.00097 -0.00060 0.00103 31 3 H 1S 0.02600 -0.04049 -0.02310 -0.01603 0.01067 32 2S 0.04829 -0.72064 0.37976 0.09733 -0.11678 33 4 C 1S -0.02600 -0.05600 0.04360 -0.07629 0.01899 34 2S 0.05497 0.08257 -0.04228 0.12022 -0.00609 35 2PX 0.01972 -0.01362 -0.16548 -0.09749 0.20306 36 2PY -0.06243 0.24733 -0.07207 -0.14662 -0.17277 37 2PZ 0.07722 0.16190 -0.13557 0.18871 0.08362 38 3S 0.34867 0.83178 -0.88939 1.11900 -0.38131 39 3PX 0.31884 -0.12247 -0.82794 -0.20959 0.73721 40 3PY -0.02980 1.02230 -0.42580 -0.33114 -0.86174 41 3PZ 0.14859 0.52015 -0.59876 0.49215 0.22681 42 4XX -0.00664 0.00574 -0.00263 -0.02641 0.00037 43 4YY -0.00141 -0.01993 0.00769 0.00535 0.00981 44 4ZZ 0.00311 0.01017 0.00326 0.01238 -0.01031 45 4XY -0.00562 0.00283 0.00664 -0.00051 0.00479 46 4XZ -0.00434 0.00449 0.00733 0.00907 -0.00831 47 4YZ 0.00544 -0.00502 0.00097 -0.00060 0.00103 48 5 H 1S 0.02599 0.04049 0.02309 0.01603 -0.01067 49 2S 0.04802 0.72067 -0.37976 -0.09731 0.11677 50 6 H 1S -0.01269 0.02914 0.03694 -0.03429 0.03491 51 2S -0.30218 0.01473 0.12472 0.04998 0.12207 52 7 C 1S 0.03106 0.03018 0.03879 0.00851 0.02960 53 2S -0.04248 -0.02788 -0.01560 -0.02221 0.00050 54 2PX 0.03071 0.01880 0.00357 0.04502 -0.09743 55 2PY 0.08717 -0.14406 0.01790 0.10495 0.08572 56 2PZ -0.02821 0.22465 0.13715 0.07950 0.08025 57 3S -0.60812 -0.43753 -0.84574 -0.12756 -0.79719 58 3PX 0.24207 0.08904 -0.00244 0.11838 -0.49257 59 3PY 0.25282 -0.69242 -0.15834 0.40517 0.14893 60 3PZ -0.08386 0.81199 0.80009 0.31184 0.78659 61 4XX 0.00354 -0.00793 -0.00656 0.00178 -0.00485 62 4YY 0.00364 0.01158 0.00085 -0.00651 -0.00389 63 4ZZ -0.00264 0.00085 0.01142 0.00293 0.01195 64 4XY 0.01386 -0.00155 0.00397 -0.00293 -0.00206 65 4XZ -0.00855 0.00484 0.00400 -0.00161 -0.02359 66 4YZ 0.00966 -0.00645 -0.00545 0.00146 -0.00123 67 8 H 1S 0.05358 -0.03818 -0.03955 0.02262 0.03954 68 2S 0.61597 -0.46179 -0.14882 0.23860 -0.30477 69 9 H 1S -0.06375 -0.02295 0.01604 -0.01004 -0.06528 70 2S 0.10029 -0.70575 -0.09865 -0.13119 0.28709 71 10 C 1S 0.03107 -0.03017 -0.03879 -0.00851 -0.02960 72 2S -0.04249 0.02787 0.01560 0.02221 -0.00050 73 2PX 0.03073 -0.01878 -0.00358 -0.04502 0.09743 74 2PY -0.08710 -0.14408 0.01791 0.10495 0.08573 75 2PZ -0.02813 -0.22467 -0.13715 -0.07950 -0.08024 76 3S -0.60825 0.43730 0.84575 0.12758 0.79722 77 3PX 0.24218 -0.08892 0.00244 -0.11839 0.49257 78 3PY -0.25253 -0.69246 -0.15828 0.40519 0.14901 79 3PZ -0.08360 -0.81209 -0.80011 -0.31183 -0.78659 80 4XX 0.00354 0.00794 0.00656 -0.00178 0.00485 81 4YY 0.00364 -0.01158 -0.00085 0.00651 0.00389 82 4ZZ -0.00265 -0.00085 -0.01142 -0.00293 -0.01195 83 4XY -0.01385 -0.00155 0.00397 -0.00293 -0.00206 84 4XZ -0.00855 -0.00485 -0.00400 0.00161 0.02359 85 4YZ -0.00966 -0.00646 -0.00545 0.00146 -0.00123 86 11 H 1S 0.05357 0.03820 0.03955 -0.02262 -0.03954 87 2S 0.61587 0.46205 0.14881 -0.23861 0.30477 88 12 H 1S -0.06376 0.02292 -0.01604 0.01005 0.06528 89 2S 0.09995 0.70578 0.09866 0.13118 -0.28709 90 13 C 1S -0.02183 -0.00545 -0.04919 0.02140 0.00739 91 2S -0.02005 0.01931 0.07038 0.01362 -0.02072 92 2PX -0.10435 -0.00859 -0.12046 -0.10914 0.10783 93 2PY -0.02129 -0.00269 0.06022 -0.10095 0.11859 94 2PZ 0.01711 0.01945 0.04243 -0.09363 -0.14202 95 3S 0.54071 0.06700 1.36035 -1.10426 0.12479 96 3PX -0.43544 -0.03442 -0.46212 -0.24717 0.81727 97 3PY -0.15741 0.09759 1.03911 -0.93183 0.86340 98 3PZ 0.15433 -0.05794 0.21889 -0.23386 -0.75604 99 4XX -0.01805 0.00345 0.01221 -0.02007 0.00114 100 4YY -0.00102 0.00133 -0.00652 0.01261 -0.01195 101 4ZZ 0.00696 -0.00291 -0.00308 0.01003 0.00638 102 4XY -0.01639 -0.00176 0.00353 0.00316 -0.00599 103 4XZ 0.00886 -0.00168 -0.01576 -0.00057 -0.01115 104 4YZ 0.00094 -0.00299 -0.00077 0.00080 0.00240 105 14 H 1S 0.00796 0.01028 0.04895 -0.03231 0.05281 106 2S 0.18584 0.03765 0.56793 -0.06989 -0.32756 107 15 C 1S 0.03529 0.01850 0.05736 -0.02212 0.03970 108 2S -0.02964 -0.02137 -0.05964 0.03814 -0.02032 109 2PX -0.08043 0.00076 0.06839 -0.06952 -0.20315 110 2PY 0.10928 0.01749 0.09743 -0.03973 0.05519 111 2PZ 0.14307 -0.05568 -0.04399 -0.18152 -0.16755 112 3S -0.65535 -0.43431 -1.17800 0.31005 -1.08170 113 3PX -0.16290 -0.06845 0.77978 -0.35876 -1.18232 114 3PY 0.50382 0.09007 0.41930 0.05250 0.49751 115 3PZ 0.52300 -0.35678 -0.33554 -0.59414 -0.65626 116 4XX 0.01123 -0.00331 0.00214 -0.02674 0.00870 117 4YY -0.00160 -0.00659 -0.00869 0.00892 -0.00649 118 4ZZ -0.00131 0.01042 0.01213 0.01421 0.00076 119 4XY -0.00399 -0.01217 0.02430 -0.00901 -0.00383 120 4XZ 0.00439 0.00343 0.00790 -0.00115 -0.02045 121 4YZ 0.00479 -0.02211 -0.00598 0.00277 -0.00412 122 16 H 1S -0.01268 -0.02915 -0.03694 0.03430 -0.03491 123 2S -0.30216 -0.01488 -0.12472 -0.05000 -0.12206 124 17 C 1S -0.02183 0.00544 0.04919 -0.02140 -0.00739 125 2S -0.02004 -0.01932 -0.07038 -0.01362 0.02072 126 2PX -0.10435 0.00855 0.12047 0.10914 -0.10783 127 2PY 0.02129 -0.00268 0.06023 -0.10096 0.11858 128 2PZ 0.01712 -0.01944 -0.04242 0.09362 0.14203 129 3S 0.54075 -0.06677 -1.36033 1.10426 -0.12483 130 3PX -0.43547 0.03424 0.46212 0.24718 -0.81726 131 3PY 0.15736 0.09765 1.03914 -0.93184 0.86332 132 3PZ 0.15433 0.05802 -0.21880 0.23379 0.75609 133 4XX -0.01805 -0.00346 -0.01221 0.02007 -0.00114 134 4YY -0.00102 -0.00133 0.00652 -0.01261 0.01195 135 4ZZ 0.00696 0.00291 0.00308 -0.01003 -0.00638 136 4XY 0.01639 -0.00175 0.00353 0.00316 -0.00599 137 4XZ 0.00886 0.00168 0.01576 0.00057 0.01115 138 4YZ -0.00094 -0.00299 -0.00077 0.00080 0.00241 139 18 H 1S 0.00796 -0.01028 -0.04895 0.03231 -0.05281 140 2S 0.18585 -0.03757 -0.56794 0.06990 0.32756 141 19 O 1S -0.03297 0.02330 -0.00069 0.01552 -0.01213 142 2S 0.02138 -0.01415 -0.00774 -0.04116 0.03103 143 2PX -0.14233 0.01052 -0.05944 -0.26689 0.09601 144 2PY 0.17441 -0.08653 0.04796 0.02858 -0.01329 145 2PZ -0.05302 -0.00269 0.09315 0.12711 -0.04365 146 3S 0.58619 -0.43300 0.05470 -0.13892 0.22385 147 3PX -0.18645 -0.01440 -0.14501 -0.51054 0.11750 148 3PY 0.37460 -0.22122 0.10322 0.09585 0.09857 149 3PZ -0.06398 -0.08375 0.23805 0.24160 -0.12288 150 4XX -0.00948 0.01837 -0.00935 0.01048 0.00610 151 4YY -0.01743 0.00318 0.00433 -0.00120 0.00869 152 4ZZ -0.02094 0.01186 -0.00210 -0.00697 -0.00532 153 4XY 0.00759 0.01085 -0.01169 -0.00560 -0.00974 154 4XZ -0.01153 -0.00001 0.00032 0.00076 -0.00959 155 4YZ 0.00209 -0.00664 0.00694 0.00352 0.01420 156 20 C 1S 0.04580 0.00001 0.00000 0.00000 0.00000 157 2S -0.07338 -0.00001 0.00000 0.00000 0.00000 158 2PX -0.05118 -0.00001 0.00000 0.00000 0.00000 159 2PY 0.00001 -0.04768 0.02375 0.17810 -0.18023 160 2PZ 0.32035 0.00007 0.00000 -0.00001 -0.00001 161 3S -0.50047 -0.00005 0.00001 -0.00001 0.00000 162 3PX -0.22127 -0.00001 -0.00002 -0.00001 0.00000 163 3PY 0.00009 -0.46219 0.50958 0.75085 0.01891 164 3PZ 1.04621 0.00021 -0.00001 -0.00002 0.00000 165 4XX -0.00428 0.00000 0.00000 0.00000 0.00000 166 4YY 0.01721 0.00000 0.00000 0.00000 0.00000 167 4ZZ -0.01703 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.01044 -0.00488 -0.00245 0.01077 169 4XZ -0.01696 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 -0.00402 0.00407 0.01763 -0.00893 171 21 H 1S -0.01468 0.00000 0.00000 0.00000 0.00000 172 2S 0.41767 0.00009 -0.00002 -0.00001 -0.00001 173 22 H 1S -0.08533 -0.00002 0.00000 0.00000 0.00000 174 2S -1.01239 -0.00024 0.00001 0.00003 0.00000 175 23 O 1S -0.03296 -0.02332 0.00069 -0.01552 0.01213 176 2S 0.02137 0.01416 0.00774 0.04115 -0.03103 177 2PX -0.14232 -0.01056 0.05945 0.26689 -0.09601 178 2PY -0.17438 -0.08659 0.04796 0.02859 -0.01330 179 2PZ -0.05303 0.00267 -0.09315 -0.12710 0.04365 180 3S 0.58603 0.43321 -0.05467 0.13891 -0.22387 181 3PX -0.18643 0.01435 0.14504 0.51054 -0.11751 182 3PY -0.37452 -0.22135 0.10323 0.09588 0.09857 183 3PZ -0.06402 0.08371 -0.23805 -0.24158 0.12289 184 4XX -0.00947 -0.01838 0.00935 -0.01048 -0.00610 185 4YY -0.01743 -0.00319 -0.00433 0.00120 -0.00869 186 4ZZ -0.02093 -0.01187 0.00210 0.00697 0.00532 187 4XY -0.00760 0.01084 -0.01169 -0.00560 -0.00974 188 4XZ -0.01153 0.00001 -0.00032 -0.00076 0.00959 189 4YZ -0.00208 -0.00664 0.00694 0.00352 0.01420 66 67 68 69 70 V V V V V Eigenvalues -- 0.39842 0.42239 0.48768 0.50029 0.51624 1 1 C 1S 0.05068 -0.07512 0.01198 0.00879 0.00977 2 2S -0.02138 0.05445 -0.01886 -0.02484 0.03049 3 2PX -0.12379 -0.15058 0.08418 0.11205 -0.00901 4 2PY -0.07556 0.10561 0.05871 0.00390 0.02753 5 2PZ 0.23937 0.08267 -0.07497 -0.10412 0.22277 6 3S -1.66889 1.84449 -0.02002 -0.08954 -0.32278 7 3PX -0.83520 -0.32959 -0.22225 -0.06512 -0.02090 8 3PY -0.90784 1.38704 -0.24306 -0.21463 -0.29058 9 3PZ 1.23812 0.18407 0.14442 0.23567 -0.35986 10 4XX 0.01078 -0.00232 0.03124 0.00890 -0.02291 11 4YY -0.00388 -0.00399 -0.01443 0.02703 0.02532 12 4ZZ -0.00899 0.01005 -0.00728 -0.04021 0.00852 13 4XY 0.01004 -0.00990 0.02191 0.01734 0.02889 14 4XZ -0.00434 -0.00929 0.00431 -0.02373 -0.02946 15 4YZ -0.01420 0.01224 -0.02463 -0.02226 0.02641 16 2 C 1S -0.01982 -0.05643 -0.01435 0.00804 -0.00134 17 2S 0.07944 0.09751 0.06826 -0.07888 -0.05551 18 2PX -0.23075 -0.04627 -0.05751 -0.10254 -0.21015 19 2PY -0.00838 -0.02652 0.04490 0.11903 -0.21651 20 2PZ 0.08617 0.17068 0.18809 -0.08147 -0.16528 21 3S -0.15424 1.19006 -0.09570 0.08666 0.17374 22 3PX -1.22994 0.40385 0.11652 0.33927 0.29329 23 3PY 0.13716 -0.28980 -0.09254 -0.10912 0.25672 24 3PZ 0.25387 0.65436 -0.22354 -0.07875 0.35449 25 4XX 0.01112 -0.00172 -0.00547 -0.01113 -0.02952 26 4YY -0.00184 -0.00109 0.01476 -0.04201 0.03384 27 4ZZ -0.00566 0.00515 -0.02131 0.04143 -0.01719 28 4XY -0.00017 0.00363 0.00843 -0.00556 -0.00363 29 4XZ 0.00916 -0.00725 0.00494 -0.00130 -0.01016 30 4YZ -0.00538 -0.00106 0.01928 -0.02073 -0.02661 31 3 H 1S -0.02964 -0.01294 -0.11559 0.11670 0.05264 32 2S 0.11659 0.23693 0.03929 -0.20475 0.06949 33 4 C 1S 0.01982 0.05643 -0.01435 0.00804 -0.00134 34 2S -0.07943 -0.09751 0.06827 -0.07887 -0.05551 35 2PX 0.23074 0.04627 -0.05751 -0.10254 -0.21016 36 2PY -0.00837 -0.02651 -0.04490 -0.11902 0.21653 37 2PZ -0.08617 -0.17068 0.18810 -0.08147 -0.16527 38 3S 0.15424 -1.19009 -0.09569 0.08666 0.17369 39 3PX 1.22991 -0.40385 0.11649 0.33929 0.29331 40 3PY 0.13718 -0.28976 0.09255 0.10913 -0.25676 41 3PZ -0.25388 -0.65439 -0.22354 -0.07876 0.35446 42 4XX -0.01112 0.00172 -0.00547 -0.01113 -0.02952 43 4YY 0.00184 0.00109 0.01476 -0.04202 0.03384 44 4ZZ 0.00566 -0.00515 -0.02131 0.04143 -0.01719 45 4XY -0.00017 0.00362 -0.00843 0.00556 0.00363 46 4XZ -0.00916 0.00725 0.00494 -0.00129 -0.01016 47 4YZ -0.00539 -0.00107 -0.01928 0.02072 0.02661 48 5 H 1S 0.02963 0.01295 -0.11559 0.11669 0.05265 49 2S -0.11658 -0.23693 0.03930 -0.20475 0.06949 50 6 H 1S -0.01622 -0.05851 -0.04481 0.12458 0.09109 51 2S -0.22470 0.40553 -0.02329 -0.13419 -0.14030 52 7 C 1S -0.00753 0.03446 -0.00398 -0.00240 -0.00179 53 2S -0.03198 0.01902 0.02477 -0.11131 -0.06883 54 2PX 0.00550 0.03741 -0.21529 0.15447 -0.07653 55 2PY 0.13877 -0.01002 0.15910 -0.00002 -0.33043 56 2PZ 0.16079 0.01423 0.09208 0.23374 -0.02517 57 3S 0.37278 -1.16546 0.04804 0.11846 0.14782 58 3PX 0.11495 0.10429 0.24479 -0.17421 0.17058 59 3PY 0.86445 -0.35842 -0.18045 0.03515 0.43728 60 3PZ 0.22531 1.03861 -0.14669 -0.29217 -0.05491 61 4XX 0.00092 -0.02097 -0.00442 0.01209 0.01607 62 4YY -0.00647 0.00079 0.03334 -0.01758 -0.06893 63 4ZZ 0.00327 0.02241 -0.02076 -0.02879 0.03774 64 4XY 0.00253 -0.00010 0.02751 -0.02426 0.01514 65 4XZ 0.00622 0.00953 -0.03352 0.03967 -0.00046 66 4YZ 0.00477 -0.00058 0.00398 -0.01239 0.01385 67 8 H 1S -0.01944 -0.06480 0.08871 -0.08746 0.07742 68 2S 0.04283 0.04384 -0.04459 -0.01249 0.02632 69 9 H 1S 0.01873 -0.01682 -0.15996 0.19346 0.01180 70 2S -0.06370 -0.25500 0.09470 -0.07721 -0.04812 71 10 C 1S 0.00753 -0.03446 -0.00398 -0.00239 -0.00179 72 2S 0.03198 -0.01902 0.02477 -0.11131 -0.06884 73 2PX -0.00550 -0.03741 -0.21529 0.15448 -0.07653 74 2PY 0.13879 -0.01002 -0.15911 0.00001 0.33043 75 2PZ -0.16079 -0.01423 0.09207 0.23374 -0.02514 76 3S -0.37278 1.16547 0.04803 0.11843 0.14784 77 3PX -0.11496 -0.10429 0.24479 -0.17421 0.17058 78 3PY 0.86446 -0.35834 0.18046 -0.03510 -0.43728 79 3PZ -0.22525 -1.03864 -0.14664 -0.29215 -0.05497 80 4XX -0.00092 0.02097 -0.00442 0.01209 0.01607 81 4YY 0.00647 -0.00079 0.03334 -0.01758 -0.06893 82 4ZZ -0.00326 -0.02241 -0.02076 -0.02879 0.03774 83 4XY 0.00253 -0.00009 -0.02750 0.02426 -0.01514 84 4XZ -0.00622 -0.00953 -0.03352 0.03968 -0.00047 85 4YZ 0.00477 -0.00058 -0.00397 0.01239 -0.01386 86 11 H 1S 0.01945 0.06480 0.08870 -0.08746 0.07743 87 2S -0.04283 -0.04385 -0.04460 -0.01250 0.02633 88 12 H 1S -0.01873 0.01682 -0.15996 0.19346 0.01180 89 2S 0.06370 0.25501 0.09470 -0.07721 -0.04811 90 13 C 1S -0.04684 0.08301 -0.01014 -0.00125 -0.00844 91 2S 0.01715 -0.00267 -0.28196 -0.02249 -0.14058 92 2PX -0.18857 0.08245 -0.15675 -0.08793 -0.09195 93 2PY -0.05250 -0.19141 -0.30722 -0.24114 -0.17223 94 2PZ 0.09125 0.00106 0.01663 0.15625 -0.03276 95 3S 1.21061 -3.57748 0.26464 -0.03916 0.10724 96 3PX -1.57055 0.79664 0.14425 0.12082 0.09475 97 3PY -0.38859 -2.68742 0.51522 0.39431 0.28374 98 3PZ 0.65259 -0.39400 -0.04414 -0.15953 0.08879 99 4XX -0.01022 -0.00732 -0.00398 0.03556 -0.00382 100 4YY -0.00589 0.02094 -0.06641 -0.02736 -0.03533 101 4ZZ 0.00913 -0.00834 0.01635 0.00757 0.01360 102 4XY 0.00359 -0.00826 0.01751 -0.00487 -0.00836 103 4XZ 0.00942 0.00442 0.00830 -0.01388 0.00521 104 4YZ -0.00510 0.00359 -0.01883 0.00485 0.01247 105 14 H 1S -0.09179 0.04106 -0.14643 0.01489 -0.03635 106 2S 0.61784 -0.89279 0.07193 -0.02158 -0.00290 107 15 C 1S -0.05068 0.07512 0.01198 0.00879 0.00977 108 2S 0.02138 -0.05445 -0.01886 -0.02483 0.03048 109 2PX 0.12379 0.15058 0.08418 0.11207 -0.00902 110 2PY -0.07555 0.10561 -0.05871 -0.00390 -0.02754 111 2PZ -0.23937 -0.08266 -0.07497 -0.10413 0.22276 112 3S 1.66890 -1.84448 -0.02001 -0.08948 -0.32281 113 3PX 0.83522 0.32955 -0.22225 -0.06512 -0.02089 114 3PY -0.90775 1.38705 0.24303 0.21458 0.29062 115 3PZ -1.23820 -0.18396 0.14445 0.23567 -0.35984 116 4XX -0.01078 0.00232 0.03124 0.00890 -0.02291 117 4YY 0.00388 0.00399 -0.01443 0.02703 0.02532 118 4ZZ 0.00899 -0.01005 -0.00728 -0.04020 0.00852 119 4XY 0.01004 -0.00990 -0.02191 -0.01734 -0.02889 120 4XZ 0.00435 0.00929 0.00430 -0.02374 -0.02946 121 4YZ -0.01420 0.01224 0.02463 0.02227 -0.02641 122 16 H 1S 0.01622 0.05851 -0.04481 0.12458 0.09109 123 2S 0.22471 -0.40552 -0.02328 -0.13418 -0.14031 124 17 C 1S 0.04684 -0.08301 -0.01014 -0.00125 -0.00844 125 2S -0.01715 0.00266 -0.28195 -0.02249 -0.14058 126 2PX 0.18857 -0.08244 -0.15676 -0.08792 -0.09196 127 2PY -0.05249 -0.19140 0.30722 0.24113 0.17223 128 2PZ -0.09126 -0.00107 0.01665 0.15626 -0.03275 129 3S -1.21062 3.57749 0.26459 -0.03924 0.10728 130 3PX 1.57056 -0.79659 0.14427 0.12087 0.09474 131 3PY -0.38852 -2.68747 -0.51518 -0.39427 -0.28378 132 3PZ -0.65262 0.39379 -0.04418 -0.15958 0.08877 133 4XX 0.01022 0.00733 -0.00398 0.03556 -0.00382 134 4YY 0.00589 -0.02094 -0.06642 -0.02736 -0.03533 135 4ZZ -0.00913 0.00834 0.01635 0.00757 0.01360 136 4XY 0.00359 -0.00826 -0.01751 0.00488 0.00836 137 4XZ -0.00942 -0.00443 0.00830 -0.01388 0.00521 138 4YZ -0.00510 0.00359 0.01883 -0.00485 -0.01248 139 18 H 1S 0.09179 -0.04107 -0.14643 0.01490 -0.03635 140 2S -0.61784 0.89279 0.07192 -0.02161 -0.00289 141 19 O 1S -0.02381 -0.01310 0.00675 -0.00316 -0.00661 142 2S 0.00395 0.03887 -0.11540 0.05265 -0.03879 143 2PX 0.09535 0.12808 -0.03186 -0.09553 -0.03321 144 2PY 0.02095 -0.01193 -0.02860 0.09908 -0.07183 145 2PZ -0.14306 -0.01432 0.05589 -0.06589 -0.07355 146 3S 0.52592 0.14395 0.27649 -0.19748 0.37960 147 3PX 0.35684 0.17120 0.09605 0.03076 -0.06954 148 3PY 0.02589 0.04257 0.01708 -0.15048 0.24531 149 3PZ -0.25656 0.02521 0.03389 -0.07555 -0.08961 150 4XX -0.01091 -0.01168 -0.01347 0.03633 -0.02177 151 4YY -0.01351 0.00918 -0.01973 -0.03947 0.03414 152 4ZZ -0.02092 0.00883 -0.04222 0.02622 -0.03443 153 4XY -0.00809 -0.01131 -0.00631 0.01514 -0.00432 154 4XZ 0.00642 -0.00545 -0.01102 0.01557 -0.02656 155 4YZ -0.00343 0.01068 -0.00331 -0.01444 0.01750 156 20 C 1S 0.00000 0.00000 -0.00616 0.01207 -0.00769 157 2S 0.00001 -0.00001 0.06349 -0.29048 0.20418 158 2PX 0.00001 -0.00001 0.23121 -0.40617 0.09844 159 2PY -0.09006 -0.16486 -0.00002 0.00001 0.00002 160 2PZ 0.00000 0.00000 -0.00479 0.09112 -0.32858 161 3S -0.00003 0.00002 -0.17529 0.63451 -0.51725 162 3PX -0.00001 0.00000 -0.34234 0.84461 -0.22013 163 3PY -0.30786 0.06209 0.00003 -0.00001 -0.00004 164 3PZ 0.00001 -0.00001 -0.22031 -0.13966 0.78523 165 4XX 0.00000 0.00000 -0.03456 0.00425 0.02699 166 4YY 0.00000 0.00000 0.00360 0.02269 -0.02367 167 4ZZ 0.00000 0.00000 0.02434 -0.02319 -0.02052 168 4XY 0.00379 0.00085 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 -0.00707 0.01493 -0.00135 170 4YZ 0.00346 -0.01528 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 -0.13159 0.11519 0.04265 172 2S 0.00001 -0.00001 -0.00475 0.15887 0.06796 173 22 H 1S 0.00000 0.00000 0.10118 -0.03228 -0.11921 174 2S 0.00000 0.00000 0.21362 -0.14328 -0.16198 175 23 O 1S 0.02381 0.01310 0.00675 -0.00316 -0.00661 176 2S -0.00395 -0.03887 -0.11540 0.05266 -0.03879 177 2PX -0.09535 -0.12808 -0.03186 -0.09552 -0.03321 178 2PY 0.02094 -0.01194 0.02859 -0.09908 0.07184 179 2PZ 0.14306 0.01432 0.05589 -0.06589 -0.07356 180 3S -0.52592 -0.14394 0.27648 -0.19748 0.37961 181 3PX -0.35686 -0.17119 0.09607 0.03074 -0.06954 182 3PY 0.02587 0.04257 -0.01708 0.15048 -0.24531 183 3PZ 0.25656 -0.02522 0.03389 -0.07554 -0.08961 184 4XX 0.01091 0.01168 -0.01347 0.03634 -0.02177 185 4YY 0.01351 -0.00918 -0.01974 -0.03947 0.03414 186 4ZZ 0.02092 -0.00883 -0.04222 0.02622 -0.03444 187 4XY -0.00809 -0.01131 0.00631 -0.01513 0.00432 188 4XZ -0.00642 0.00545 -0.01102 0.01557 -0.02656 189 4YZ -0.00343 0.01068 0.00331 0.01444 -0.01750 71 72 73 74 75 V V V V V Eigenvalues -- 0.53863 0.55204 0.55505 0.56420 0.59579 1 1 C 1S -0.00650 0.01646 0.00412 -0.01189 0.02432 2 2S 0.00213 -0.05670 -0.09278 0.14375 -0.20782 3 2PX 0.07069 -0.02617 0.22688 -0.24791 0.11340 4 2PY -0.12025 -0.08483 -0.09246 0.17826 -0.18738 5 2PZ -0.15630 -0.06754 0.10145 -0.02897 -0.07469 6 3S 0.14654 -0.16570 0.47915 -0.42875 0.53653 7 3PX 0.02626 -0.08341 -0.21103 0.45530 -0.23005 8 3PY 0.30730 -0.09677 0.42113 -0.35720 0.27441 9 3PZ 0.05626 -0.03137 -0.13151 0.17262 0.23676 10 4XX 0.00332 -0.00343 0.00473 0.01817 -0.03086 11 4YY 0.02169 0.00616 -0.04426 -0.02130 0.04678 12 4ZZ -0.02702 -0.00072 0.03848 0.01257 -0.01509 13 4XY 0.00578 -0.01084 0.03226 -0.00751 -0.00203 14 4XZ -0.01474 -0.00031 -0.02207 -0.00972 0.02147 15 4YZ -0.02249 -0.00020 0.01462 0.00961 0.01756 16 2 C 1S -0.00124 0.02893 -0.00154 -0.00658 -0.01864 17 2S -0.06117 -0.10599 0.05509 0.00134 0.17374 18 2PX 0.11822 -0.00894 0.03973 -0.32171 -0.11750 19 2PY -0.07815 0.23202 -0.25298 0.13547 0.26534 20 2PZ -0.09884 -0.05480 -0.02192 -0.02854 0.20443 21 3S 0.02844 -0.15547 -0.06651 0.18013 -0.41686 22 3PX -0.26446 0.29766 -0.11403 0.46562 0.02139 23 3PY 0.00971 -0.05782 0.45243 -0.21082 -0.29768 24 3PZ 0.26655 -0.04634 -0.03197 0.09011 -0.27940 25 4XX -0.01741 -0.00411 -0.00918 0.00917 -0.00357 26 4YY 0.00718 0.01617 0.06031 -0.02087 -0.00121 27 4ZZ -0.00437 -0.00574 -0.03633 0.00121 -0.00225 28 4XY -0.02690 0.01646 -0.00671 0.04954 -0.02218 29 4XZ 0.00744 -0.01008 -0.04507 0.02925 -0.00923 30 4YZ -0.01377 -0.00815 -0.00125 0.03003 -0.01184 31 3 H 1S 0.12425 0.03044 -0.09402 -0.09977 -0.04256 32 2S 0.14486 -0.03773 -0.02074 0.08253 -0.01078 33 4 C 1S -0.00124 -0.02893 -0.00153 -0.00659 -0.01863 34 2S -0.06116 0.10600 0.05505 0.00138 0.17372 35 2PX 0.11820 0.00898 0.03973 -0.32174 -0.11791 36 2PY 0.07816 0.23212 0.25290 -0.13541 -0.26556 37 2PZ -0.09885 0.05479 -0.02191 -0.02851 0.20444 38 3S 0.02843 0.15542 -0.06651 0.18003 -0.41656 39 3PX -0.26443 -0.29773 -0.11394 0.46565 0.02254 40 3PY -0.00971 -0.05800 -0.45240 0.21076 0.29814 41 3PZ 0.26656 0.04633 -0.03199 0.09004 -0.27933 42 4XX -0.01741 0.00411 -0.00918 0.00917 -0.00360 43 4YY 0.00718 -0.01615 0.06032 -0.02087 -0.00119 44 4ZZ -0.00437 0.00573 -0.03634 0.00120 -0.00226 45 4XY 0.02690 0.01646 0.00671 -0.04954 0.02217 46 4XZ 0.00744 0.01006 -0.04508 0.02925 -0.00920 47 4YZ 0.01377 -0.00814 0.00126 -0.03003 0.01184 48 5 H 1S 0.12426 -0.03044 -0.09401 -0.09977 -0.04255 49 2S 0.14487 0.03770 -0.02074 0.08252 -0.01064 50 6 H 1S 0.05226 0.02802 -0.12950 -0.13080 0.27313 51 2S 0.00722 -0.09919 0.23933 -0.00978 -0.07325 52 7 C 1S 0.00826 -0.00624 -0.00350 0.00114 -0.00619 53 2S 0.02071 0.02026 0.10307 -0.02397 0.07304 54 2PX 0.04487 0.05213 0.03599 0.09342 -0.05490 55 2PY 0.28555 0.06171 0.08732 0.07843 -0.16331 56 2PZ 0.03601 -0.10481 -0.33374 0.01870 -0.21060 57 3S 0.01377 -0.02802 -0.09603 0.05701 -0.41458 58 3PX -0.03172 0.11732 -0.02668 -0.13267 0.08288 59 3PY -0.44017 -0.02398 -0.18150 -0.01653 0.25208 60 3PZ -0.02742 -0.10447 0.45383 -0.09433 0.25248 61 4XX -0.01220 0.01228 -0.03433 -0.02178 0.01194 62 4YY 0.05212 -0.00632 0.03792 0.00529 -0.01436 63 4ZZ -0.02431 -0.01221 0.01199 0.01212 -0.00972 64 4XY -0.00524 0.00234 -0.01746 -0.02177 0.00669 65 4XZ 0.02144 -0.00495 0.02300 0.02304 -0.01218 66 4YZ -0.02843 -0.00083 0.00746 0.01813 -0.05309 67 8 H 1S -0.04383 0.05568 -0.19530 -0.10943 0.11281 68 2S 0.06303 0.19492 0.05494 0.13520 0.00442 69 9 H 1S 0.07135 -0.01543 0.01355 0.04122 0.05480 70 2S -0.05142 -0.01597 -0.04875 -0.01258 0.01869 71 10 C 1S 0.00826 0.00624 -0.00350 0.00114 -0.00620 72 2S 0.02070 -0.02023 0.10308 -0.02397 0.07309 73 2PX 0.04487 -0.05213 0.03601 0.09341 -0.05489 74 2PY -0.28555 0.06171 -0.08731 -0.07843 0.16331 75 2PZ 0.03600 0.10471 -0.33378 0.01871 -0.21056 76 3S 0.01380 0.02798 -0.09605 0.05700 -0.41465 77 3PX -0.03175 -0.11730 -0.02665 -0.13270 0.08275 78 3PY 0.44016 -0.02398 0.18147 0.01655 -0.25205 79 3PZ -0.02743 0.10462 0.45383 -0.09435 0.25227 80 4XX -0.01220 -0.01229 -0.03433 -0.02178 0.01196 81 4YY 0.05211 0.00633 0.03792 0.00529 -0.01437 82 4ZZ -0.02431 0.01221 0.01199 0.01212 -0.00973 83 4XY 0.00524 0.00235 0.01746 0.02177 -0.00668 84 4XZ 0.02143 0.00495 0.02300 0.02304 -0.01218 85 4YZ 0.02844 -0.00083 -0.00745 -0.01813 0.05309 86 11 H 1S -0.04382 -0.05572 -0.19529 -0.10944 0.11278 87 2S 0.06302 -0.19491 0.05500 0.13517 0.00432 88 12 H 1S 0.07135 0.01544 0.01355 0.04122 0.05486 89 2S -0.05141 0.01595 -0.04876 -0.01258 0.01880 90 13 C 1S 0.00251 -0.01504 -0.00706 0.00123 0.00712 91 2S 0.25012 -0.01179 0.15982 -0.15549 0.04259 92 2PX -0.04638 -0.01901 0.00856 0.16564 0.18898 93 2PY -0.04793 0.00057 -0.09134 0.08787 -0.03717 94 2PZ 0.00578 -0.01436 0.35816 0.32808 0.23726 95 3S -0.44368 0.42927 -0.33139 0.23712 -0.07784 96 3PX 0.06005 -0.25536 0.11754 -0.07547 -0.21817 97 3PY 0.11972 0.21881 0.16129 -0.14621 0.03161 98 3PZ -0.05220 0.15580 -0.31351 -0.32958 -0.20206 99 4XX 0.03087 -0.00635 0.00647 -0.01649 0.01642 100 4YY 0.02638 -0.00027 0.01138 -0.01045 0.00100 101 4ZZ -0.00540 -0.00249 -0.00080 -0.00439 0.00147 102 4XY -0.01190 0.00196 0.02994 0.03257 -0.04226 103 4XZ -0.02601 0.00767 -0.00215 0.03197 -0.01969 104 4YZ 0.00141 0.00047 0.01645 0.00828 0.04365 105 14 H 1S 0.13866 -0.02515 -0.03385 -0.20370 0.26460 106 2S 0.00816 0.18049 0.04555 -0.01305 -0.11796 107 15 C 1S -0.00650 -0.01646 0.00412 -0.01189 0.02433 108 2S 0.00212 0.05666 -0.09280 0.14376 -0.20788 109 2PX 0.07069 0.02629 0.22687 -0.24790 0.11365 110 2PY 0.12026 -0.08479 0.09249 -0.17828 0.18746 111 2PZ -0.15628 0.06759 0.10144 -0.02900 -0.07474 112 3S 0.14653 0.16588 0.47912 -0.42877 0.53679 113 3PX 0.02630 0.08325 -0.21106 0.45534 -0.23039 114 3PY -0.30730 -0.09691 -0.42111 0.35721 -0.27460 115 3PZ 0.05623 0.03128 -0.13154 0.17266 0.23662 116 4XX 0.00332 0.00342 0.00473 0.01817 -0.03084 117 4YY 0.02168 -0.00617 -0.04425 -0.02130 0.04677 118 4ZZ -0.02702 0.00073 0.03848 0.01257 -0.01510 119 4XY -0.00578 -0.01085 -0.03225 0.00751 0.00205 120 4XZ -0.01474 0.00030 -0.02207 -0.00972 0.02148 121 4YZ 0.02250 -0.00021 -0.01463 -0.00962 -0.01754 122 16 H 1S 0.05225 -0.02804 -0.12949 -0.13081 0.27312 123 2S 0.00722 0.09924 0.23930 -0.00976 -0.07320 124 17 C 1S 0.00250 0.01503 -0.00707 0.00123 0.00714 125 2S 0.25011 0.01185 0.15982 -0.15549 0.04257 126 2PX -0.04638 0.01900 0.00856 0.16563 0.18898 127 2PY 0.04793 0.00060 0.09131 -0.08788 0.03733 128 2PZ 0.00579 0.01442 0.35817 0.32805 0.23719 129 3S -0.44366 -0.42937 -0.33128 0.23710 -0.07774 130 3PX 0.06005 0.25538 0.11746 -0.07545 -0.21843 131 3PY -0.11974 0.21878 -0.16131 0.14622 -0.03181 132 3PZ -0.05223 -0.15582 -0.31347 -0.32956 -0.20192 133 4XX 0.03087 0.00635 0.00647 -0.01649 0.01642 134 4YY 0.02638 0.00027 0.01138 -0.01045 0.00105 135 4ZZ -0.00540 0.00249 -0.00080 -0.00439 0.00145 136 4XY 0.01190 0.00195 -0.02994 -0.03257 0.04226 137 4XZ -0.02601 -0.00768 -0.00215 0.03197 -0.01971 138 4YZ -0.00140 0.00046 -0.01645 -0.00828 -0.04365 139 18 H 1S 0.13866 0.02517 -0.03386 -0.20369 0.26470 140 2S 0.00816 -0.18048 0.04560 -0.01306 -0.11782 141 19 O 1S -0.00634 0.00757 -0.00011 0.00099 0.01186 142 2S -0.09630 -0.10961 0.01828 -0.13010 -0.06110 143 2PX 0.03427 0.01162 -0.00694 -0.08247 -0.02228 144 2PY -0.09169 -0.23160 0.12356 -0.15267 -0.10394 145 2PZ -0.12593 -0.04968 0.01025 -0.05656 0.06150 146 3S 0.55210 0.48970 -0.15827 0.52454 0.16398 147 3PX -0.06806 -0.23016 -0.04160 0.05172 0.04441 148 3PY 0.27931 0.10728 0.01126 0.13406 0.01071 149 3PZ -0.00942 0.20493 0.02897 -0.03854 0.00536 150 4XX -0.05846 -0.01874 -0.00334 -0.02007 0.03051 151 4YY 0.03855 0.00757 -0.00239 -0.01088 -0.01098 152 4ZZ -0.04821 -0.01881 0.00001 -0.04132 -0.01498 153 4XY -0.02531 -0.05624 -0.00402 0.00681 -0.00349 154 4XZ -0.00598 -0.03313 0.00956 -0.03707 -0.02761 155 4YZ 0.02687 0.05481 -0.00306 0.00347 0.00524 156 20 C 1S -0.01330 0.00000 0.00823 -0.02081 -0.01824 157 2S 0.31281 -0.00003 -0.06098 0.15868 0.10929 158 2PX 0.33904 -0.00002 -0.06860 0.13987 0.15248 159 2PY -0.00001 -0.90645 0.00014 -0.00006 -0.00002 160 2PZ -0.48144 0.00003 0.13423 -0.22075 -0.02555 161 3S -0.68212 0.00003 0.01190 -0.19526 -0.06265 162 3PX -0.93443 0.00005 0.15435 -0.21144 -0.17286 163 3PY 0.00000 1.56833 -0.00024 0.00010 0.00000 164 3PZ 1.24914 -0.00007 -0.20491 0.51807 -0.05842 165 4XX 0.03410 -0.00001 -0.01681 0.01885 -0.03224 166 4YY -0.05159 0.00001 0.02048 -0.02053 0.00469 167 4ZZ -0.01133 0.00000 0.00649 -0.02593 0.00831 168 4XY 0.00000 0.05826 -0.00001 0.00001 0.00001 169 4XZ -0.02516 0.00000 -0.00749 0.01498 0.00872 170 4YZ 0.00000 -0.05603 0.00001 0.00000 -0.00001 171 21 H 1S -0.03578 0.00000 -0.02368 0.03723 -0.11823 172 2S -0.17458 0.00002 0.10332 -0.02478 0.03574 173 22 H 1S -0.20134 0.00002 0.05580 -0.13448 0.02503 174 2S -0.30935 0.00002 0.01247 -0.18342 0.03658 175 23 O 1S -0.00634 -0.00757 -0.00010 0.00098 0.01187 176 2S -0.09629 0.10963 0.01825 -0.13008 -0.06113 177 2PX 0.03426 -0.01161 -0.00694 -0.08247 -0.02224 178 2PY 0.09168 -0.23166 -0.12348 0.15263 0.10381 179 2PZ -0.12593 0.04968 0.01022 -0.05656 0.06147 180 3S 0.55207 -0.48983 -0.15810 0.52441 0.16355 181 3PX -0.06805 0.23014 -0.04166 0.05174 0.04427 182 3PY -0.27931 0.10731 -0.01130 -0.13404 -0.01064 183 3PZ -0.00942 -0.20492 0.02903 -0.03856 0.00548 184 4XX -0.05846 0.01875 -0.00334 -0.02007 0.03046 185 4YY 0.03856 -0.00757 -0.00239 -0.01088 -0.01098 186 4ZZ -0.04821 0.01882 0.00001 -0.04132 -0.01498 187 4XY 0.02530 -0.05624 0.00404 -0.00681 0.00350 188 4XZ -0.00598 0.03313 0.00955 -0.03707 -0.02756 189 4YZ -0.02687 0.05481 0.00304 -0.00346 -0.00525 76 77 78 79 80 V V V V V Eigenvalues -- 0.59598 0.61127 0.62250 0.63524 0.64067 1 1 C 1S 0.00860 0.00740 0.01701 -0.01751 -0.03032 2 2S -0.07034 0.04005 -0.16987 0.21725 0.23068 3 2PX 0.33604 -0.20410 -0.18631 -0.16055 0.20514 4 2PY -0.08062 0.04981 -0.12030 0.20484 0.09862 5 2PZ -0.07319 -0.37730 -0.13883 0.14245 0.00483 6 3S 0.33380 -0.27437 0.68941 -0.96405 -0.80450 7 3PX -0.45866 0.36937 0.32351 0.43886 -0.48920 8 3PY 0.22457 -0.31077 0.41341 -0.66217 -0.17218 9 3PZ -0.14604 0.28184 0.10554 -0.58272 -0.01621 10 4XX 0.01748 0.00269 -0.01519 0.00664 -0.04166 11 4YY -0.00725 0.00565 -0.01981 0.01402 0.02587 12 4ZZ -0.00521 -0.00501 0.04405 -0.03178 0.00122 13 4XY -0.02809 -0.01027 -0.00256 -0.00497 0.01794 14 4XZ 0.01318 -0.00025 -0.03584 0.01472 -0.00589 15 4YZ -0.02398 -0.02109 -0.00456 -0.04388 -0.00217 16 2 C 1S 0.00976 -0.01768 -0.00175 -0.00889 0.01290 17 2S -0.03439 0.36279 0.10931 0.09841 0.09541 18 2PX -0.50761 -0.13300 -0.16003 -0.02118 -0.46547 19 2PY 0.26951 -0.35347 0.12093 0.15912 -0.13659 20 2PZ 0.02825 0.01146 0.07303 0.11123 0.00682 21 3S 0.45242 -1.65445 -0.36921 -0.31441 -0.35448 22 3PX 1.40541 0.43542 0.39099 0.27572 0.81218 23 3PY -0.61145 1.09640 -0.25588 -0.41430 0.11111 24 3PZ 0.09639 -0.37819 -0.03677 -0.21508 -0.05106 25 4XX -0.02728 -0.00540 -0.02396 -0.02738 -0.01481 26 4YY 0.02687 -0.03006 -0.01315 0.01759 0.02918 27 4ZZ -0.01353 0.01997 0.01938 -0.00870 -0.00855 28 4XY 0.01026 0.00370 0.02636 0.00718 0.03186 29 4XZ 0.03286 -0.02664 0.00491 -0.03049 -0.01596 30 4YZ 0.00604 -0.00917 -0.01559 -0.00001 -0.02571 31 3 H 1S 0.01196 -0.11436 0.14030 0.03913 0.08829 32 2S 0.20412 -0.25748 0.09249 0.13451 0.02164 33 4 C 1S -0.00977 0.01768 -0.00175 0.00889 0.01290 34 2S 0.03453 -0.36278 0.10934 -0.09841 0.09540 35 2PX 0.50749 0.13298 -0.16005 0.02116 -0.46547 36 2PY 0.26931 -0.35348 -0.12091 0.15913 0.13659 37 2PZ -0.02809 -0.01148 0.07303 -0.11122 0.00684 38 3S -0.45271 1.65446 -0.36932 0.31440 -0.35443 39 3PX -1.40535 -0.43537 0.39104 -0.27569 0.81215 40 3PY -0.61124 1.09640 0.25583 -0.41431 -0.11111 41 3PZ -0.09658 0.37828 -0.03677 0.21507 -0.05109 42 4XX 0.02728 0.00540 -0.02396 0.02738 -0.01481 43 4YY -0.02687 0.03006 -0.01315 -0.01759 0.02917 44 4ZZ 0.01353 -0.01997 0.01938 0.00870 -0.00855 45 4XY 0.01027 0.00369 -0.02636 0.00718 -0.03186 46 4XZ -0.03286 0.02665 0.00491 0.03049 -0.01597 47 4YZ 0.00604 -0.00916 0.01559 0.00000 0.02571 48 5 H 1S -0.01198 0.11437 0.14029 -0.03911 0.08828 49 2S -0.20412 0.25748 0.09250 -0.13451 0.02165 50 6 H 1S -0.01726 0.02880 0.02950 -0.04054 -0.03244 51 2S 0.05532 -0.07654 0.19683 -0.22418 -0.07317 52 7 C 1S -0.00959 -0.01750 -0.01425 0.02938 0.00962 53 2S 0.04134 0.16453 0.10700 -0.36410 -0.03506 54 2PX 0.01620 0.03368 0.15735 -0.02628 -0.05507 55 2PY 0.01696 0.20691 -0.00993 -0.35765 0.23069 56 2PZ 0.03929 0.08828 -0.37640 0.43961 0.08171 57 3S -0.06151 -0.41587 -0.02754 1.35008 0.31499 58 3PX -0.18930 -0.02635 -0.26571 0.07993 0.12096 59 3PY -0.04997 -0.41967 -0.18615 0.91638 -0.38529 60 3PZ -0.23710 -0.30169 0.70324 -1.44908 -0.07349 61 4XX 0.01897 0.04454 -0.02873 -0.00967 -0.02939 62 4YY -0.00181 -0.01975 0.03811 0.02875 0.03380 63 4ZZ -0.02136 -0.01755 0.00032 -0.01421 0.01339 64 4XY -0.00332 -0.00094 -0.01065 -0.00027 0.01554 65 4XZ 0.00791 0.00371 0.01072 -0.01206 -0.01601 66 4YZ 0.00212 -0.00932 -0.01998 0.00867 0.00824 67 8 H 1S -0.03341 0.03754 -0.18736 0.18266 -0.00423 68 2S -0.12721 -0.03488 -0.17225 0.29732 -0.06768 69 9 H 1S 0.07464 -0.03029 -0.09933 0.07706 -0.07871 70 2S 0.15831 -0.09303 -0.16985 0.31947 -0.01046 71 10 C 1S 0.00958 0.01750 -0.01425 -0.02938 0.00962 72 2S -0.04128 -0.16452 0.10699 0.36411 -0.03508 73 2PX -0.01623 -0.03368 0.15735 0.02629 -0.05507 74 2PY 0.01707 0.20692 0.00998 -0.35763 -0.23067 75 2PZ -0.03945 -0.08829 -0.37636 -0.43965 0.08170 76 3S 0.06119 0.41585 -0.02749 -1.35007 0.31506 77 3PX 0.18935 0.02634 -0.26572 -0.07996 0.12093 78 3PY -0.05016 -0.41970 0.18605 0.91630 0.38522 79 3PZ 0.23729 0.30169 0.70314 1.44917 -0.07350 80 4XX -0.01896 -0.04454 -0.02873 0.00966 -0.02939 81 4YY 0.00180 0.01975 0.03811 -0.02875 0.03380 82 4ZZ 0.02135 0.01755 0.00032 0.01421 0.01339 83 4XY -0.00332 -0.00094 0.01065 -0.00027 -0.01554 84 4XZ -0.00791 -0.00371 0.01072 0.01206 -0.01600 85 4YZ 0.00216 -0.00932 0.01998 0.00867 -0.00824 86 11 H 1S 0.03350 -0.03754 -0.18735 -0.18267 -0.00423 87 2S 0.12722 0.03489 -0.17224 -0.29732 -0.06766 88 12 H 1S -0.07458 0.03029 -0.09932 -0.07706 -0.07869 89 2S -0.15830 0.09302 -0.16983 -0.31949 -0.01043 90 13 C 1S 0.02262 -0.00194 -0.00978 -0.00474 0.03030 91 2S -0.03438 0.01528 0.11460 -0.05745 -0.00349 92 2PX 0.01062 -0.16701 -0.33063 -0.00346 0.15430 93 2PY -0.22117 -0.01857 -0.09666 0.18830 0.15433 94 2PZ -0.08760 -0.34516 -0.20242 -0.20910 -0.17635 95 3S 0.10021 0.21193 -0.37660 0.16974 0.24953 96 3PX -0.32765 0.08934 0.60720 0.14777 -0.24712 97 3PY 0.22742 0.24420 0.11135 0.00335 -0.22062 98 3PZ 0.15633 0.40982 0.17656 0.11502 0.37688 99 4XX -0.00574 0.01685 0.03437 0.00198 0.06870 100 4YY 0.06263 0.00674 0.00756 -0.04641 0.00453 101 4ZZ -0.02137 -0.01396 -0.03898 0.02119 -0.03209 102 4XY 0.00449 0.00201 -0.02639 -0.00876 -0.00767 103 4XZ -0.03157 0.00524 0.05728 -0.00426 -0.02176 104 4YZ -0.00600 0.00951 -0.01434 0.00540 -0.00288 105 14 H 1S 0.13107 0.00690 -0.06508 -0.06923 0.24724 106 2S 0.15989 0.07590 -0.12401 -0.10399 -0.03354 107 15 C 1S -0.00859 -0.00740 0.01701 0.01751 -0.03032 108 2S 0.07018 -0.04006 -0.16985 -0.21726 0.23069 109 2PX -0.33598 0.20405 -0.18631 0.16053 0.20517 110 2PY -0.08048 0.04979 0.12029 0.20486 -0.09862 111 2PZ 0.07312 0.37729 -0.13884 -0.14243 0.00483 112 3S -0.33339 0.27440 0.68936 0.96407 -0.80450 113 3PX 0.45857 -0.36927 0.32355 -0.43881 -0.48921 114 3PY 0.22433 -0.31076 -0.41337 -0.66225 0.17218 115 3PZ 0.14625 -0.28184 0.10549 0.58265 -0.01623 116 4XX -0.01750 -0.00269 -0.01518 -0.00664 -0.04166 117 4YY 0.00729 -0.00565 -0.01981 -0.01401 0.02587 118 4ZZ 0.00519 0.00501 0.04405 0.03178 0.00122 119 4XY -0.02808 -0.01027 0.00257 -0.00497 -0.01794 120 4XZ -0.01317 0.00025 -0.03584 -0.01473 -0.00589 121 4YZ -0.02399 -0.02110 0.00455 -0.04388 0.00217 122 16 H 1S 0.01749 -0.02879 0.02951 0.04055 -0.03243 123 2S -0.05538 0.07653 0.19682 0.22419 -0.07317 124 17 C 1S -0.02261 0.00193 -0.00978 0.00474 0.03030 125 2S 0.03442 -0.01529 0.11460 0.05746 -0.00349 126 2PX -0.01047 0.16701 -0.33064 0.00344 0.15431 127 2PY -0.22115 -0.01858 0.09667 0.18829 -0.15430 128 2PZ 0.08779 0.34519 -0.20243 0.20910 -0.17633 129 3S -0.10031 -0.21195 -0.37660 -0.16978 0.24949 130 3PX 0.32751 -0.08931 0.60722 -0.14773 -0.24710 131 3PY 0.22740 0.24421 -0.11136 0.00335 0.22060 132 3PZ -0.15651 -0.40984 0.17656 -0.11501 0.37684 133 4XX 0.00576 -0.01685 0.03437 -0.00198 0.06870 134 4YY -0.06263 -0.00674 0.00756 0.04641 0.00453 135 4ZZ 0.02137 0.01396 -0.03898 -0.02119 -0.03209 136 4XY 0.00453 0.00201 0.02639 -0.00876 0.00767 137 4XZ 0.03155 -0.00523 0.05728 0.00427 -0.02176 138 4YZ -0.00604 0.00950 0.01435 0.00541 0.00288 139 18 H 1S -0.13086 -0.00692 -0.06508 0.06923 0.24725 140 2S -0.16000 -0.07591 -0.12402 0.10398 -0.03356 141 19 O 1S 0.00921 0.00096 -0.00591 0.00311 -0.00261 142 2S -0.03703 0.07262 0.04633 -0.01910 -0.00599 143 2PX 0.05792 0.06495 -0.04333 0.01647 -0.10302 144 2PY 0.15467 0.00895 -0.12031 0.02197 -0.02922 145 2PZ -0.03906 -0.00790 0.00252 -0.00029 -0.00406 146 3S -0.49372 -0.38579 0.15081 -0.13259 0.22190 147 3PX -0.16683 -0.12358 0.12758 -0.11701 0.13935 148 3PY -0.06881 -0.12838 0.03050 0.00384 0.04296 149 3PZ 0.15139 0.04234 -0.07502 0.07258 -0.09315 150 4XX -0.06004 0.00071 0.04544 -0.04070 0.04408 151 4YY 0.00473 0.00604 0.00613 0.00469 -0.01184 152 4ZZ -0.00793 0.03404 0.00418 0.01125 -0.02036 153 4XY -0.01335 -0.02758 0.01590 -0.00708 0.01388 154 4XZ 0.06296 0.01285 -0.01940 0.00817 -0.02558 155 4YZ 0.01076 0.01419 0.00153 0.00707 -0.01255 156 20 C 1S -0.00001 0.00000 -0.00369 0.00000 0.00083 157 2S 0.00005 0.00001 0.07297 0.00000 -0.00496 158 2PX 0.00007 0.00001 -0.03060 0.00001 -0.08356 159 2PY 0.05266 -0.05718 0.00000 -0.06979 0.00002 160 2PZ 0.00000 0.00000 -0.01148 0.00000 0.01310 161 3S -0.00004 -0.00001 -0.06387 0.00000 -0.02753 162 3PX -0.00008 -0.00001 0.25968 -0.00001 0.51379 163 3PY 0.00190 0.06901 0.00001 0.22277 -0.00002 164 3PZ -0.00004 0.00001 -0.13499 -0.00001 -0.42048 165 4XX -0.00001 0.00000 0.00526 0.00000 -0.03484 166 4YY 0.00000 0.00000 -0.00322 0.00000 0.01229 167 4ZZ 0.00000 0.00000 0.00420 0.00000 0.02835 168 4XY -0.03363 -0.01350 0.00000 -0.01741 0.00000 169 4XZ 0.00000 0.00000 0.02912 0.00000 0.03737 170 4YZ 0.01520 -0.00220 0.00000 -0.00853 0.00000 171 21 H 1S -0.00005 0.00000 0.08113 0.00000 0.01910 172 2S 0.00001 0.00000 0.11042 0.00000 0.30372 173 22 H 1S 0.00002 0.00000 0.08198 0.00001 0.24728 174 2S 0.00002 -0.00001 0.04503 0.00001 0.12116 175 23 O 1S -0.00921 -0.00096 -0.00591 -0.00311 -0.00261 176 2S 0.03698 -0.07262 0.04633 0.01909 -0.00599 177 2PX -0.05794 -0.06495 -0.04333 -0.01647 -0.10303 178 2PY 0.15476 0.00897 0.12030 0.02198 0.02924 179 2PZ 0.03912 0.00789 0.00252 0.00028 -0.00408 180 3S 0.49385 0.38582 0.15078 0.13261 0.22196 181 3PX 0.16687 0.12359 0.12758 0.11702 0.13936 182 3PY -0.06881 -0.12839 -0.03048 0.00384 -0.04297 183 3PZ -0.15138 -0.04234 -0.07501 -0.07258 -0.09314 184 4XX 0.06007 -0.00070 0.04544 0.04070 0.04409 185 4YY -0.00474 -0.00604 0.00613 -0.00469 -0.01184 186 4ZZ 0.00792 -0.03404 0.00418 -0.01125 -0.02036 187 4XY -0.01334 -0.02758 -0.01589 -0.00708 -0.01388 188 4XZ -0.06299 -0.01286 -0.01940 -0.00817 -0.02558 189 4YZ 0.01075 0.01419 -0.00153 0.00707 0.01255 81 82 83 84 85 V V V V V Eigenvalues -- 0.66716 0.67521 0.67865 0.71088 0.71142 1 1 C 1S -0.00854 0.00605 -0.02771 0.00369 0.00442 2 2S -0.00230 0.06393 0.23204 0.07620 -0.00569 3 2PX -0.48169 0.25890 0.20450 -0.12701 -0.23831 4 2PY -0.18491 0.19309 0.15975 0.06402 -0.04585 5 2PZ 0.10581 -0.08623 -0.16747 -0.60591 -0.08065 6 3S 0.01082 -0.26203 -1.38569 -0.37232 -0.00367 7 3PX 1.30609 -0.42040 -0.31153 0.37977 0.91100 8 3PY 0.64518 -0.59696 -0.53353 -0.28159 -0.01876 9 3PZ -0.23517 0.08988 0.44475 1.64163 -0.03036 10 4XX -0.01766 0.02796 -0.00787 -0.00995 0.01969 11 4YY 0.04887 0.00920 0.00597 -0.01545 0.00053 12 4ZZ -0.04015 -0.03514 -0.02347 0.03184 -0.01854 13 4XY 0.01675 0.00297 0.00189 0.02114 -0.00913 14 4XZ -0.00982 -0.01801 0.00135 0.01556 0.02382 15 4YZ -0.00230 -0.00784 0.00110 0.00088 -0.00566 16 2 C 1S 0.01392 -0.01365 -0.00950 0.01156 0.01187 17 2S -0.01916 0.08942 0.01283 -0.09644 0.11115 18 2PX -0.07038 0.01215 0.28417 -0.01637 -0.20746 19 2PY -0.23521 -0.35552 0.16377 -0.23133 -0.13735 20 2PZ -0.09973 -0.05609 0.10153 -0.05169 0.14579 21 3S 0.69415 -0.57804 0.23171 1.00571 -1.14027 22 3PX 0.00839 -0.27721 -1.04129 0.32455 1.15544 23 3PY 0.66815 1.16528 -0.48174 0.58709 0.21028 24 3PZ 0.42291 0.14740 -0.04501 0.17188 -0.72422 25 4XX 0.02429 0.04291 -0.00742 0.04060 -0.04870 26 4YY 0.02699 -0.02920 0.01659 0.01936 -0.01031 27 4ZZ -0.00255 -0.01889 0.00150 -0.02309 0.01673 28 4XY 0.00243 0.01390 -0.00907 0.03405 0.00152 29 4XZ 0.01661 -0.00623 -0.01371 0.02099 -0.01579 30 4YZ -0.02794 0.00548 0.00174 0.01372 -0.01185 31 3 H 1S 0.13600 -0.17647 0.02043 0.00558 0.14311 32 2S -0.04056 -0.01460 0.04367 -0.00398 -0.23521 33 4 C 1S 0.01392 0.01366 0.00950 0.01157 -0.01185 34 2S -0.01915 -0.08941 -0.01282 -0.09632 -0.11128 35 2PX -0.07039 -0.01220 -0.28417 -0.01661 0.20744 36 2PY 0.23524 -0.35549 0.16377 0.23148 -0.13709 37 2PZ -0.09973 0.05607 -0.10152 -0.05152 -0.14585 38 3S 0.69412 0.57805 -0.23171 1.00448 1.14139 39 3PX 0.00844 0.27728 1.04127 0.32588 -1.15506 40 3PY -0.66826 1.16523 -0.48174 -0.58732 0.20960 41 3PZ 0.42292 -0.14732 0.04497 0.17107 0.72444 42 4XX 0.02429 -0.04291 0.00742 0.04055 0.04874 43 4YY 0.02699 0.02921 -0.01659 0.01935 0.01033 44 4ZZ -0.00255 0.01889 -0.00150 -0.02307 -0.01676 45 4XY -0.00243 0.01390 -0.00907 -0.03405 0.00149 46 4XZ 0.01661 0.00624 0.01371 0.02097 0.01581 47 4YZ 0.02794 0.00549 0.00174 -0.01370 -0.01186 48 5 H 1S 0.13598 0.17650 -0.02043 0.00575 -0.14309 49 2S -0.04053 0.01459 -0.04367 -0.00423 0.23520 50 6 H 1S 0.11926 0.13085 -0.18506 -0.06900 -0.02047 51 2S 0.10955 -0.14776 -0.19157 -0.01989 -0.03171 52 7 C 1S 0.01411 0.01052 -0.01214 -0.01734 -0.00634 53 2S -0.03378 -0.18470 0.05919 0.06039 0.00934 54 2PX -0.06173 0.04868 -0.03343 -0.07195 -0.04918 55 2PY 0.20598 -0.25492 0.43698 -0.22532 0.13916 56 2PZ 0.08854 0.10697 0.32716 -0.11390 0.07015 57 3S 0.17794 0.70811 -0.40580 -0.78026 -0.10794 58 3PX -0.02841 -0.08651 0.07309 0.01658 0.01620 59 3PY -0.39480 0.94633 -0.83294 0.51130 -0.29363 60 3PZ -0.11271 -0.72814 -0.62514 0.47250 -0.38686 61 4XX -0.01500 0.00296 0.01572 0.03213 0.01305 62 4YY 0.02264 0.02064 -0.04093 -0.00822 -0.01244 63 4ZZ 0.00318 -0.02966 0.01537 -0.05400 -0.01211 64 4XY -0.00123 -0.00139 -0.00014 0.02159 -0.00355 65 4XZ -0.00667 0.03359 0.00083 -0.02355 0.01524 66 4YZ -0.03076 -0.00807 -0.00359 -0.00348 -0.00228 67 8 H 1S 0.11333 0.02482 -0.06916 0.00902 0.00950 68 2S -0.00379 0.26614 -0.04291 -0.15205 0.07768 69 9 H 1S 0.04618 0.24021 -0.02360 -0.18953 0.03849 70 2S -0.04559 0.24080 -0.04312 0.04146 0.00024 71 10 C 1S 0.01411 -0.01052 0.01214 -0.01735 0.00632 72 2S -0.03379 0.18469 -0.05920 0.06041 -0.00928 73 2PX -0.06172 -0.04867 0.03343 -0.07201 0.04910 74 2PY -0.20597 -0.25495 0.43699 0.22518 0.13942 75 2PZ 0.08856 -0.10697 -0.32712 -0.11382 -0.07027 76 3S 0.17800 -0.70806 0.40583 -0.78041 0.10709 77 3PX -0.02844 0.08647 -0.07308 0.01660 -0.01617 78 3PY 0.39472 0.94635 -0.83296 -0.51098 -0.29422 79 3PZ -0.11283 0.72818 0.62504 0.47213 0.38739 80 4XX -0.01500 -0.00296 -0.01572 0.03215 -0.01302 81 4YY 0.02264 -0.02063 0.04093 -0.00823 0.01243 82 4ZZ 0.00318 0.02966 -0.01537 -0.05402 0.01205 83 4XY 0.00123 -0.00138 -0.00014 -0.02159 -0.00357 84 4XZ -0.00666 -0.03359 -0.00083 -0.02353 -0.01527 85 4YZ 0.03077 -0.00807 -0.00359 0.00349 -0.00228 86 11 H 1S 0.11334 -0.02482 0.06916 0.00903 -0.00951 87 2S -0.00377 -0.26614 0.04292 -0.15200 -0.07784 88 12 H 1S 0.04622 -0.24020 0.02362 -0.18950 -0.03870 89 2S -0.04555 -0.24080 0.04312 0.04145 -0.00022 90 13 C 1S -0.00771 0.04426 0.03737 0.00163 -0.03403 91 2S 0.06469 0.01730 -0.25041 -0.02589 0.06402 92 2PX -0.02582 0.06994 0.22595 0.12823 0.29110 93 2PY -0.11320 -0.15879 0.04870 -0.01813 0.15266 94 2PZ 0.18325 0.25002 -0.00322 0.04884 0.46726 95 3S -0.80704 -0.14133 0.44902 0.22174 0.11819 96 3PX 0.35069 -0.06832 -0.49100 -0.52624 -0.50653 97 3PY 0.28480 -0.13438 -0.44732 0.08579 0.43854 98 3PZ -0.47130 -0.41740 0.05608 -0.14532 -1.14178 99 4XX -0.03440 0.02691 0.02246 0.00024 -0.03230 100 4YY -0.00616 0.04496 -0.00434 -0.01042 -0.03426 101 4ZZ 0.02813 -0.00934 -0.01712 0.01680 0.03632 102 4XY -0.05764 -0.00085 0.00537 0.01134 -0.00761 103 4XZ 0.00792 -0.04668 -0.03176 -0.03180 0.00546 104 4YZ 0.04208 -0.00621 -0.00523 -0.00640 -0.01083 105 14 H 1S 0.04519 0.17045 0.07828 0.09516 -0.13930 106 2S -0.19641 -0.20964 -0.14701 0.17014 0.18589 107 15 C 1S -0.00854 -0.00605 0.02771 0.00369 -0.00442 108 2S -0.00229 -0.06392 -0.23204 0.07618 0.00577 109 2PX -0.48166 -0.25894 -0.20451 -0.12727 0.23819 110 2PY 0.18487 0.19309 0.15974 -0.06391 -0.04593 111 2PZ 0.10578 0.08628 0.16750 -0.60598 0.07998 112 3S 0.01078 0.26200 1.38570 -0.37221 0.00325 113 3PX 1.30602 0.42051 0.31158 0.38076 -0.91063 114 3PY -0.64508 -0.59702 -0.53351 0.28143 -0.01843 115 3PZ -0.23518 -0.08999 -0.44485 1.64160 0.03217 116 4XX -0.01766 -0.02796 0.00787 -0.00993 -0.01971 117 4YY 0.04887 -0.00919 -0.00597 -0.01545 -0.00054 118 4ZZ -0.04016 0.03513 0.02346 0.03182 0.01858 119 4XY -0.01674 0.00296 0.00189 -0.02113 -0.00915 120 4XZ -0.00982 0.01800 -0.00135 0.01558 -0.02380 121 4YZ 0.00231 -0.00784 0.00110 -0.00088 -0.00566 122 16 H 1S 0.11928 -0.13084 0.18506 -0.06903 0.02039 123 2S 0.10954 0.14777 0.19158 -0.01990 0.03167 124 17 C 1S -0.00770 -0.04426 -0.03737 0.00159 0.03404 125 2S 0.06468 -0.01729 0.25043 -0.02582 -0.06407 126 2PX -0.02583 -0.06995 -0.22597 0.12853 -0.29095 127 2PY 0.11323 -0.15877 0.04870 0.01795 0.15270 128 2PZ 0.18325 -0.25003 0.00322 0.04934 -0.46721 129 3S -0.80706 0.14124 -0.44908 0.22185 -0.11789 130 3PX 0.35070 0.06839 0.49105 -0.52676 0.50593 131 3PY -0.28475 -0.13442 -0.44732 -0.08627 0.43839 132 3PZ -0.47131 0.41737 -0.05612 -0.14655 1.14168 133 4XX -0.03440 -0.02691 -0.02246 0.00021 0.03230 134 4YY -0.00614 -0.04496 0.00434 -0.01046 0.03425 135 4ZZ 0.02812 0.00934 0.01712 0.01684 -0.03631 136 4XY 0.05764 -0.00084 0.00536 -0.01133 -0.00762 137 4XZ 0.00792 0.04668 0.03176 -0.03180 -0.00549 138 4YZ -0.04208 -0.00622 -0.00523 0.00641 -0.01082 139 18 H 1S 0.04523 -0.17044 -0.07828 0.09500 0.13939 140 2S -0.19644 0.20961 0.14700 0.17036 -0.18570 141 19 O 1S -0.00032 -0.00949 -0.00338 -0.00100 0.01394 142 2S 0.17203 -0.01233 -0.09896 0.07930 0.00698 143 2PX 0.10915 -0.08393 -0.09231 -0.02832 0.07652 144 2PY -0.03628 -0.09768 0.00987 0.07233 0.05681 145 2PZ 0.13699 -0.14172 -0.06680 0.00093 0.08463 146 3S -0.53389 0.37180 0.50538 -0.24524 -0.66095 147 3PX -0.16987 0.15680 0.12870 -0.11993 -0.36499 148 3PY 0.04575 0.02119 0.05820 0.01807 -0.12299 149 3PZ 0.00950 0.03918 -0.05205 -0.04060 0.11263 150 4XX 0.02011 0.02816 -0.01733 -0.00213 -0.04531 151 4YY 0.05141 -0.02539 -0.02269 0.02980 0.00345 152 4ZZ 0.06023 -0.00769 -0.03404 0.02071 0.03596 153 4XY 0.01536 -0.02518 0.00365 0.00105 -0.02065 154 4XZ -0.00655 -0.00063 -0.01092 0.00531 0.01576 155 4YZ 0.00759 0.01209 -0.01946 0.00514 0.01688 156 20 C 1S 0.01387 0.00000 0.00000 0.01751 0.00001 157 2S 0.07679 0.00001 0.00001 0.02333 0.00000 158 2PX -0.01487 0.00000 0.00000 -0.15497 -0.00008 159 2PY 0.00000 -0.16164 -0.02958 0.00001 -0.03150 160 2PZ 0.19898 0.00001 0.00001 -0.09081 -0.00006 161 3S -0.34614 -0.00002 -0.00002 -0.21413 -0.00009 162 3PX 0.07727 0.00002 0.00000 0.51644 0.00025 163 3PY 0.00000 0.26558 0.05345 -0.00011 0.22436 164 3PZ -0.63158 -0.00006 -0.00002 0.14586 0.00011 165 4XX 0.00516 0.00000 0.00000 0.03022 0.00002 166 4YY 0.00573 0.00000 0.00000 0.01263 0.00000 167 4ZZ 0.02166 0.00000 0.00000 -0.00890 -0.00001 168 4XY 0.00000 0.02147 0.01233 0.00002 -0.03130 169 4XZ 0.02252 0.00000 0.00000 0.00734 0.00000 170 4YZ 0.00000 -0.01152 0.00939 0.00000 -0.00580 171 21 H 1S 0.05954 0.00000 0.00001 0.16193 0.00008 172 2S -0.01946 0.00002 0.00000 0.25197 0.00013 173 22 H 1S 0.18881 0.00003 0.00000 0.04699 0.00001 174 2S 0.36153 0.00002 0.00001 -0.01374 -0.00002 175 23 O 1S -0.00032 0.00949 0.00338 -0.00098 -0.01394 176 2S 0.17202 0.01234 0.09897 0.07931 -0.00691 177 2PX 0.10914 0.08393 0.09231 -0.02823 -0.07654 178 2PY 0.03627 -0.09768 0.00986 -0.07240 0.05673 179 2PZ 0.13699 0.14173 0.06681 0.00103 -0.08464 180 3S -0.53387 -0.37183 -0.50541 -0.24598 0.66074 181 3PX -0.16986 -0.15680 -0.12870 -0.12034 0.36488 182 3PY -0.04575 0.02119 0.05821 -0.01793 -0.12301 183 3PZ 0.00949 -0.03919 0.05204 -0.04048 -0.11266 184 4XX 0.02011 -0.02815 0.01734 -0.00218 0.04530 185 4YY 0.05140 0.02539 0.02269 0.02981 -0.00343 186 4ZZ 0.06022 0.00769 0.03404 0.02075 -0.03595 187 4XY -0.01535 -0.02518 0.00365 -0.00103 -0.02065 188 4XZ -0.00654 0.00063 0.01092 0.00533 -0.01575 189 4YZ -0.00759 0.01210 -0.01946 -0.00515 0.01687 86 87 88 89 90 V V V V V Eigenvalues -- 0.76824 0.78469 0.80788 0.81095 0.82502 1 1 C 1S -0.00081 0.00528 -0.01039 0.00448 -0.00580 2 2S -0.10660 0.05504 -0.04152 0.11904 0.06309 3 2PX -0.11613 -0.06657 0.34252 -0.05434 -0.08216 4 2PY -0.14814 -0.05164 -0.01283 0.16789 0.04072 5 2PZ -0.02592 0.19887 0.18691 -0.08981 0.00652 6 3S -0.28211 0.06071 0.13243 -0.13770 0.18909 7 3PX 0.62539 0.36138 -1.44889 0.35182 0.19450 8 3PY 0.09575 0.15581 -0.03364 -0.42566 0.07276 9 3PZ 0.12010 -0.54906 -0.90509 0.48286 0.21566 10 4XX -0.07497 0.00992 -0.01319 0.03676 0.03370 11 4YY 0.04045 -0.01477 -0.01046 -0.01405 -0.01509 12 4ZZ 0.00484 0.02917 0.00841 0.00041 -0.00986 13 4XY 0.00171 0.03386 -0.03487 0.01609 0.00734 14 4XZ 0.02043 0.05724 0.00615 -0.01182 0.00949 15 4YZ -0.01096 -0.02088 0.02207 -0.00426 0.00339 16 2 C 1S -0.01499 -0.01412 0.01303 -0.00869 0.00519 17 2S -0.30003 0.09678 0.05983 0.23155 0.12181 18 2PX -0.14960 0.10580 -0.14357 -0.10161 -0.01519 19 2PY -0.02733 0.05630 -0.25270 -0.06049 -0.08873 20 2PZ -0.07956 0.12787 0.01262 -0.01275 0.14241 21 3S 0.99482 -0.07873 -0.15931 0.00577 0.02662 22 3PX 0.14089 -0.24900 1.05616 0.52168 0.10445 23 3PY 0.36699 0.10169 1.56462 0.06695 0.21847 24 3PZ 0.25304 -0.29594 0.18220 0.16107 -0.42322 25 4XX 0.05351 0.01419 0.03655 0.00306 -0.01071 26 4YY -0.01887 0.03953 -0.02013 0.04828 0.03755 27 4ZZ -0.06948 -0.05991 0.00199 -0.03389 -0.00307 28 4XY -0.03404 0.03141 0.01617 -0.00189 -0.02741 29 4XZ -0.01101 0.01872 0.02258 0.01982 0.01905 30 4YZ 0.01563 0.03721 0.00248 0.07799 0.07298 31 3 H 1S -0.26432 -0.36975 0.00210 -0.17828 -0.18849 32 2S 0.08987 0.10284 -0.18007 0.39944 -0.07028 33 4 C 1S -0.01499 -0.01411 -0.01303 -0.00869 0.00519 34 2S -0.30003 0.09680 -0.05983 0.23154 0.12179 35 2PX -0.14960 0.10581 0.14359 -0.10162 -0.01522 36 2PY 0.02733 -0.05629 -0.25270 0.06049 0.08875 37 2PZ -0.07956 0.12786 -0.01261 -0.01278 0.14237 38 3S 0.99483 -0.07873 0.15932 0.00583 0.02676 39 3PX 0.14089 -0.24897 -1.05620 0.52171 0.10459 40 3PY -0.36695 -0.10181 1.56462 -0.06699 -0.21859 41 3PZ 0.25304 -0.29588 -0.18217 0.16117 -0.42305 42 4XX 0.05351 0.01420 -0.03655 0.00306 -0.01071 43 4YY -0.01887 0.03953 0.02013 0.04829 0.03756 44 4ZZ -0.06948 -0.05992 -0.00200 -0.03389 -0.00308 45 4XY 0.03404 -0.03142 0.01617 0.00189 0.02740 46 4XZ -0.01102 0.01872 -0.02258 0.01982 0.01906 47 4YZ -0.01563 -0.03720 0.00248 -0.07799 -0.07298 48 5 H 1S -0.26431 -0.36976 -0.00213 -0.17828 -0.18849 49 2S 0.08989 0.10287 0.18006 0.39949 -0.07023 50 6 H 1S 0.01460 -0.04853 -0.05523 0.01676 -0.01139 51 2S -0.10247 0.16552 -0.01957 -0.14227 0.07165 52 7 C 1S -0.00304 -0.00227 -0.00138 0.01425 0.01602 53 2S -0.12961 0.05613 -0.02644 0.21345 0.02667 54 2PX 0.07936 0.06755 -0.05082 -0.14879 0.21751 55 2PY 0.04438 0.06050 0.03081 -0.06141 0.02479 56 2PZ -0.02970 0.06400 -0.04040 0.02560 0.00365 57 3S 0.43091 0.25761 0.31143 -0.77449 -0.35634 58 3PX -0.37076 -0.30385 0.23448 0.09026 -0.42076 59 3PY -0.29200 -0.21118 -0.47963 0.42637 0.17257 60 3PZ 0.26743 -0.20631 0.14283 -0.16545 -0.04976 61 4XX -0.02625 -0.00931 -0.02953 0.06041 0.04730 62 4YY 0.01142 0.02813 -0.00635 -0.00800 -0.02140 63 4ZZ 0.00721 -0.00029 0.03927 -0.00854 -0.01439 64 4XY -0.05695 -0.01670 -0.00261 -0.08799 -0.01354 65 4XZ -0.01065 -0.05035 0.03283 0.04059 -0.01276 66 4YZ -0.02377 0.03213 0.00082 0.00568 -0.00821 67 8 H 1S -0.21159 -0.00615 -0.23336 -0.06784 0.19282 68 2S -0.28732 -0.22254 0.04634 0.45321 -0.19292 69 9 H 1S -0.02363 -0.09298 0.05657 0.40677 0.16099 70 2S -0.12615 0.30722 -0.31768 -0.15868 0.21638 71 10 C 1S -0.00304 -0.00227 0.00138 0.01425 0.01602 72 2S -0.12962 0.05613 0.02645 0.21346 0.02667 73 2PX 0.07937 0.06756 0.05085 -0.14884 0.21747 74 2PY -0.04437 -0.06053 0.03081 0.06138 -0.02485 75 2PZ -0.02971 0.06400 0.04041 0.02563 0.00370 76 3S 0.43090 0.25764 -0.31142 -0.77450 -0.35630 77 3PX -0.37079 -0.30389 -0.23454 0.09046 -0.42060 78 3PY 0.29193 0.21133 -0.47963 -0.42633 -0.17230 79 3PZ 0.26749 -0.20627 -0.14290 -0.16559 -0.05004 80 4XX -0.02625 -0.00932 0.02953 0.06041 0.04730 81 4YY 0.01142 0.02813 0.00635 -0.00800 -0.02140 82 4ZZ 0.00721 -0.00028 -0.03927 -0.00854 -0.01438 83 4XY 0.05695 0.01670 -0.00261 0.08799 0.01354 84 4XZ -0.01065 -0.05034 -0.03284 0.04059 -0.01275 85 4YZ 0.02377 -0.03213 0.00081 -0.00568 0.00821 86 11 H 1S -0.21158 -0.00619 0.23336 -0.06784 0.19282 87 2S -0.28734 -0.22259 -0.04639 0.45331 -0.19282 88 12 H 1S -0.02363 -0.09299 -0.05660 0.40678 0.16101 89 2S -0.12614 0.30720 0.31776 -0.15873 0.21632 90 13 C 1S -0.00542 0.00269 -0.03802 0.01197 -0.00134 91 2S -0.31361 0.06927 0.06204 0.25965 0.18433 92 2PX 0.10626 -0.03665 0.23713 -0.14738 -0.06656 93 2PY -0.05423 -0.09499 0.47666 -0.00952 -0.03027 94 2PZ -0.18631 -0.03569 -0.24572 -0.08084 -0.04585 95 3S 0.03783 -0.60033 -0.22667 -0.38590 -0.33148 96 3PX -0.15510 0.08615 -0.50934 0.11090 0.09852 97 3PY 0.24888 0.43494 -1.12138 0.14138 0.07446 98 3PZ 0.23717 0.05992 0.92501 0.03401 0.02234 99 4XX 0.01812 0.01813 0.02545 0.03125 0.00590 100 4YY -0.04614 -0.01333 -0.09637 0.02316 0.01828 101 4ZZ -0.02466 0.00202 0.02838 -0.00267 -0.00403 102 4XY -0.05116 -0.05598 0.02138 -0.01272 0.00294 103 4XZ 0.04129 -0.01264 0.01672 -0.02517 -0.00111 104 4YZ 0.00500 0.02287 -0.00728 -0.02041 -0.01960 105 14 H 1S 0.11274 0.25480 -0.24934 0.09521 -0.03173 106 2S 0.03771 -0.02952 0.21314 0.02005 0.08688 107 15 C 1S -0.00081 0.00528 0.01039 0.00448 -0.00580 108 2S -0.10660 0.05504 0.04153 0.11904 0.06307 109 2PX -0.11614 -0.06653 -0.34252 -0.05432 -0.08214 110 2PY 0.14814 0.05164 -0.01283 -0.16789 -0.04072 111 2PZ -0.02592 0.19892 -0.18690 -0.08981 0.00660 112 3S -0.28207 0.06076 -0.13243 -0.13771 0.18920 113 3PX 0.62544 0.36125 1.44889 0.35168 0.19437 114 3PY -0.09577 -0.15581 -0.03366 0.42566 -0.07283 115 3PZ 0.12017 -0.54924 0.90506 0.48282 0.21526 116 4XX -0.07497 0.00992 0.01320 0.03676 0.03370 117 4YY 0.04045 -0.01478 0.01045 -0.01405 -0.01508 118 4ZZ 0.00484 0.02917 -0.00841 0.00041 -0.00987 119 4XY -0.00171 -0.03386 -0.03487 -0.01609 -0.00734 120 4XZ 0.02043 0.05724 -0.00615 -0.01182 0.00949 121 4YZ 0.01096 0.02088 0.02207 0.00426 -0.00338 122 16 H 1S 0.01460 -0.04855 0.05522 0.01676 -0.01137 123 2S -0.10246 0.16553 0.01958 -0.14228 0.07164 124 17 C 1S -0.00542 0.00269 0.03802 0.01197 -0.00133 125 2S -0.31361 0.06928 -0.06203 0.25962 0.18432 126 2PX 0.10626 -0.03664 -0.23714 -0.14740 -0.06662 127 2PY 0.05424 0.09492 0.47665 0.00955 0.03028 128 2PZ -0.18628 -0.03571 0.24575 -0.08082 -0.04583 129 3S 0.03779 -0.60043 0.22661 -0.38585 -0.33159 130 3PX -0.15508 0.08623 0.50935 0.11094 0.09880 131 3PY -0.24887 -0.43478 -1.12137 -0.14136 -0.07440 132 3PZ 0.23708 0.05999 -0.92508 0.03400 0.02231 133 4XX 0.01811 0.01814 -0.02544 0.03125 0.00590 134 4YY -0.04614 -0.01334 0.09637 0.02316 0.01828 135 4ZZ -0.02465 0.00202 -0.02838 -0.00266 -0.00402 136 4XY 0.05116 0.05598 0.02138 0.01272 -0.00294 137 4XZ 0.04130 -0.01263 -0.01672 -0.02518 -0.00112 138 4YZ -0.00500 -0.02287 -0.00727 0.02041 0.01960 139 18 H 1S 0.11274 0.25477 0.24938 0.09523 -0.03169 140 2S 0.03770 -0.02956 -0.21313 0.02000 0.08673 141 19 O 1S 0.01870 -0.00077 0.00103 0.00012 0.00086 142 2S -0.24334 0.10605 -0.08985 0.04084 0.05495 143 2PX 0.14933 -0.18832 -0.04020 -0.00183 0.06317 144 2PY 0.19002 -0.02716 0.00581 0.04341 0.04381 145 2PZ 0.03241 0.04754 -0.06586 -0.04445 0.06251 146 3S -0.04300 -0.20244 0.03459 0.14290 0.05468 147 3PX -0.27218 0.05451 0.00195 0.13375 -0.08806 148 3PY -0.23481 0.03987 -0.12696 0.00945 0.01949 149 3PZ -0.01926 -0.05632 0.12711 0.08833 -0.11995 150 4XX -0.08486 0.00812 -0.01807 0.03037 0.06411 151 4YY -0.08815 0.03609 -0.04531 -0.01469 -0.00777 152 4ZZ -0.03328 0.05463 -0.01617 0.02597 -0.00820 153 4XY 0.00550 0.01521 -0.02911 -0.01145 -0.06482 154 4XZ -0.00736 -0.01592 0.02477 -0.04168 -0.02495 155 4YZ 0.00387 0.01729 0.00743 0.03505 -0.00845 156 20 C 1S -0.03417 0.03558 0.00000 -0.01196 -0.00934 157 2S -0.24060 -0.01741 0.00000 0.47391 0.44167 158 2PX -0.01494 -0.13324 -0.00001 0.30027 -0.49633 159 2PY -0.00001 0.00000 -0.09108 0.00000 0.00000 160 2PZ 0.02302 -0.18374 -0.00002 0.49058 -0.44417 161 3S 0.70942 -0.17653 -0.00001 -0.81032 -0.82011 162 3PX -0.04218 0.69878 0.00005 -0.57490 1.20650 163 3PY 0.00001 0.00000 0.21989 0.00002 0.00001 164 3PZ 0.02791 0.53105 0.00007 -1.08985 0.90010 165 4XX -0.01968 0.11021 0.00001 0.02682 -0.14291 166 4YY 0.04114 0.00572 0.00000 0.08014 0.07707 167 4ZZ -0.06737 -0.07468 0.00000 -0.05361 0.11034 168 4XY 0.00000 0.00000 -0.00378 0.00000 0.00000 169 4XZ -0.03108 0.03783 0.00000 0.02355 -0.00336 170 4YZ 0.00000 0.00000 -0.00166 0.00000 0.00000 171 21 H 1S -0.31116 0.61477 0.00004 0.05419 -0.58469 172 2S -0.07525 0.04846 0.00002 -0.39189 1.70335 173 22 H 1S -0.35551 -0.09196 0.00000 -0.34954 0.32886 174 2S 0.07115 -0.07124 -0.00004 1.12992 -0.87936 175 23 O 1S 0.01870 -0.00077 -0.00103 0.00011 0.00086 176 2S -0.24335 0.10604 0.08986 0.04085 0.05497 177 2PX 0.14933 -0.18833 0.04016 -0.00182 0.06318 178 2PY -0.19003 0.02716 0.00581 -0.04341 -0.04379 179 2PZ 0.03241 0.04754 0.06586 -0.04445 0.06251 180 3S -0.04299 -0.20241 -0.03460 0.14291 0.05469 181 3PX -0.27218 0.05453 -0.00192 0.13377 -0.08804 182 3PY 0.23481 -0.03987 -0.12697 -0.00945 -0.01950 183 3PZ -0.01927 -0.05631 -0.12713 0.08833 -0.11993 184 4XX -0.08486 0.00812 0.01808 0.03038 0.06412 185 4YY -0.08815 0.03608 0.04532 -0.01469 -0.00777 186 4ZZ -0.03329 0.05462 0.01618 0.02597 -0.00820 187 4XY -0.00550 -0.01521 -0.02911 0.01145 0.06482 188 4XZ -0.00736 -0.01592 -0.02477 -0.04168 -0.02495 189 4YZ -0.00387 -0.01729 0.00743 -0.03505 0.00845 91 92 93 94 95 V V V V V Eigenvalues -- 0.83158 0.84535 0.84827 0.85255 0.86461 1 1 C 1S 0.00205 0.00833 0.02251 -0.01139 0.01316 2 2S -0.03451 0.06495 -0.07067 -0.12371 -0.09843 3 2PX -0.01373 -0.05319 0.05579 0.10852 -0.00893 4 2PY -0.10929 0.17856 0.31675 -0.24648 0.17493 5 2PZ 0.44488 0.25814 -0.01766 -0.08903 0.01106 6 3S 0.67093 -0.95477 -0.60352 0.17461 -0.14086 7 3PX 0.39529 0.42177 -0.83063 -0.50539 0.10997 8 3PY 0.70170 -1.04704 -1.35641 0.71016 -0.77320 9 3PZ -2.47895 -1.08503 0.27758 0.22591 0.03639 10 4XX 0.03399 0.00083 -0.03587 -0.00381 -0.01840 11 4YY 0.01675 -0.00299 0.02848 0.02965 0.02786 12 4ZZ -0.03581 -0.00318 -0.00153 -0.04862 -0.02592 13 4XY 0.02050 -0.01980 -0.01352 -0.03311 -0.00809 14 4XZ -0.01962 0.01074 0.02142 -0.00555 -0.00054 15 4YZ -0.02527 0.02138 0.00170 0.02289 0.01020 16 2 C 1S 0.01632 0.00064 0.02092 -0.01319 -0.00671 17 2S -0.14795 -0.10035 -0.23414 0.14191 0.06061 18 2PX -0.10366 0.00018 0.02275 0.00155 -0.02372 19 2PY -0.13454 -0.12148 -0.11051 0.10064 0.03552 20 2PZ 0.06791 0.13261 0.21768 -0.23704 -0.14452 21 3S 0.55309 -0.14876 -0.03952 -0.61023 -0.02794 22 3PX 0.91150 0.26052 -0.09594 -0.19677 0.03709 23 3PY 0.64329 0.51548 0.86672 -0.15648 -0.07611 24 3PZ -0.33373 -0.77089 -0.82643 0.24284 0.45948 25 4XX 0.02070 -0.01791 -0.06125 -0.01481 0.01393 26 4YY -0.01578 -0.01355 -0.02417 0.02512 0.01477 27 4ZZ -0.00059 -0.00473 0.05307 -0.02201 -0.02152 28 4XY 0.01162 0.00530 0.01026 -0.04692 -0.02498 29 4XZ 0.01280 -0.00197 0.00167 0.03318 0.01169 30 4YZ 0.00304 -0.00192 -0.01429 0.02822 0.01069 31 3 H 1S 0.09474 0.09990 0.29302 -0.21909 -0.11291 32 2S -0.37225 -0.54434 -0.98642 0.47057 0.41656 33 4 C 1S -0.01632 -0.00064 -0.02093 -0.01319 -0.00671 34 2S 0.14799 0.10035 0.23419 0.14186 0.06061 35 2PX 0.10366 -0.00018 -0.02276 0.00155 -0.02372 36 2PY -0.13451 -0.12149 -0.11052 -0.10061 -0.03551 37 2PZ -0.06788 -0.13264 -0.21774 -0.23705 -0.14456 38 3S -0.55306 0.14871 0.03940 -0.61017 -0.02794 39 3PX -0.91145 -0.26055 0.09596 -0.19681 0.03716 40 3PY 0.64322 0.51545 0.86674 0.15636 0.07604 41 3PZ 0.33370 0.77095 0.82658 0.24289 0.45962 42 4XX -0.02070 0.01791 0.06125 -0.01482 0.01393 43 4YY 0.01579 0.01355 0.02417 0.02512 0.01477 44 4ZZ 0.00059 0.00473 -0.05308 -0.02201 -0.02152 45 4XY 0.01162 0.00531 0.01027 0.04691 0.02497 46 4XZ -0.01280 0.00198 -0.00167 0.03317 0.01170 47 4YZ 0.00302 -0.00191 -0.01429 -0.02822 -0.01069 48 5 H 1S -0.09477 -0.09992 -0.29305 -0.21903 -0.11292 49 2S 0.37224 0.54437 0.98655 0.47048 0.41662 50 6 H 1S 0.03772 0.05332 0.18469 -0.02840 0.18558 51 2S 0.19722 -0.43575 -0.79618 0.28720 -0.62499 52 7 C 1S -0.00153 0.01387 0.01614 0.00602 0.01254 53 2S -0.02841 -0.09855 -0.06786 -0.29105 -0.13018 54 2PX -0.12662 0.41798 -0.55662 -0.32199 0.18190 55 2PY 0.33382 0.13667 -0.02174 0.07266 0.10160 56 2PZ 0.23426 0.04863 -0.14630 -0.07566 -0.12676 57 3S 0.18572 0.66728 0.35419 0.37362 0.39200 58 3PX 0.43234 -1.23540 1.81068 0.64560 -0.39299 59 3PY -1.77295 -0.66892 0.30145 -0.24336 -0.12714 60 3PZ -1.42945 -0.60955 0.33654 0.45952 0.15047 61 4XX -0.00179 -0.00374 0.01092 -0.01339 0.00590 62 4YY -0.03145 -0.01586 -0.00071 -0.03232 -0.01566 63 4ZZ 0.03027 0.03729 0.00774 0.00184 0.01089 64 4XY -0.00638 0.01347 -0.01069 -0.04338 0.01911 65 4XZ 0.02628 -0.03377 0.01088 0.05965 -0.01763 66 4YZ 0.01124 0.00040 -0.01370 -0.08287 -0.04900 67 8 H 1S -0.04578 0.18305 -0.03129 -0.14319 0.15163 68 2S 0.29095 -0.86912 0.80355 0.25536 -0.49376 69 9 H 1S 0.11621 -0.10049 0.17316 0.26792 0.05824 70 2S -0.25368 0.62353 -1.05264 -0.93405 0.03463 71 10 C 1S 0.00153 -0.01387 -0.01614 0.00602 0.01254 72 2S 0.02845 0.09851 0.06782 -0.29104 -0.13017 73 2PX 0.12666 -0.41801 0.55653 -0.32203 0.18189 74 2PY 0.33385 0.13665 -0.02175 -0.07265 -0.10160 75 2PZ -0.23423 -0.04863 0.14628 -0.07568 -0.12676 76 3S -0.18585 -0.66720 -0.35416 0.37366 0.39200 77 3PX -0.43240 1.23548 -1.81051 0.64573 -0.39294 78 3PY -1.77313 -0.66890 0.30146 0.24321 0.12714 79 3PZ 1.42927 0.60956 -0.33645 0.45959 0.15044 80 4XX 0.00180 0.00373 -0.01092 -0.01339 0.00590 81 4YY 0.03144 0.01586 0.00071 -0.03233 -0.01567 82 4ZZ -0.03028 -0.03729 -0.00774 0.00186 0.01090 83 4XY -0.00637 0.01347 -0.01068 0.04338 -0.01911 84 4XZ -0.02629 0.03378 -0.01087 0.05965 -0.01764 85 4YZ 0.01124 0.00042 -0.01369 0.08287 0.04900 86 11 H 1S 0.04582 -0.18307 0.03126 -0.14318 0.15164 87 2S -0.29097 0.86913 -0.80345 0.25541 -0.49374 88 12 H 1S -0.11618 0.10050 -0.17309 0.26791 0.05823 89 2S 0.25377 -0.62364 1.05244 -0.93409 0.03464 90 13 C 1S 0.01961 -0.01826 0.00700 -0.00064 -0.02842 91 2S 0.04797 0.14574 -0.17305 -0.37238 0.38826 92 2PX -0.42899 0.35310 0.10192 -0.02406 0.40840 93 2PY -0.04541 -0.43560 -0.22187 0.15437 -0.30272 94 2PZ 0.13117 -0.19712 -0.13982 -0.05983 -0.22622 95 3S -0.98998 1.20757 1.44226 0.95621 -0.96931 96 3PX 2.17432 -1.38479 -1.20755 0.19896 -1.00816 97 3PY 0.23099 2.26929 0.49240 -0.65484 0.75472 98 3PZ -0.51215 1.01953 0.70988 -0.07175 0.56274 99 4XX -0.01202 -0.01980 -0.01106 -0.05589 0.00271 100 4YY 0.00878 0.09353 0.03889 -0.01317 0.01621 101 4ZZ -0.00378 -0.01068 -0.00589 0.01477 0.02432 102 4XY -0.01141 0.00208 -0.01119 0.00635 0.07526 103 4XZ -0.00307 0.01595 -0.01200 0.00620 0.04430 104 4YZ 0.00957 0.00242 0.00231 -0.00516 -0.04969 105 14 H 1S 0.18786 -0.22373 -0.00865 -0.12220 -0.37399 106 2S -0.90606 1.59132 0.58333 -0.41766 1.46866 107 15 C 1S -0.00205 -0.00833 -0.02251 -0.01139 0.01317 108 2S 0.03454 -0.06497 0.07065 -0.12372 -0.09844 109 2PX 0.01371 0.05320 -0.05579 0.10852 -0.00892 110 2PY -0.10929 0.17861 0.31675 0.24642 -0.17496 111 2PZ -0.44489 -0.25814 0.01767 -0.08902 0.01106 112 3S -0.67090 0.95479 0.60355 0.17442 -0.14087 113 3PX -0.39522 -0.42184 0.83058 -0.50557 0.10986 114 3PY 0.70159 -1.04718 -1.35637 -0.70986 0.77328 115 3PZ 2.47905 1.08498 -0.27762 0.22598 0.03642 116 4XX -0.03398 -0.00084 0.03587 -0.00382 -0.01840 117 4YY -0.01675 0.00300 -0.02848 0.02966 0.02787 118 4ZZ 0.03581 0.00317 0.00152 -0.04862 -0.02592 119 4XY 0.02049 -0.01979 -0.01351 0.03311 0.00809 120 4XZ 0.01962 -0.01074 -0.02143 -0.00553 -0.00054 121 4YZ -0.02527 0.02138 0.00170 -0.02289 -0.01020 122 16 H 1S -0.03772 -0.05332 -0.18467 -0.02838 0.18560 123 2S -0.19723 0.43576 0.79615 0.28706 -0.62505 124 17 C 1S -0.01961 0.01826 -0.00701 -0.00064 -0.02842 125 2S -0.04789 -0.14579 0.17302 -0.37241 0.38825 126 2PX 0.42897 -0.35308 -0.10191 -0.02397 0.40843 127 2PY -0.04538 -0.43563 -0.22189 -0.15426 0.30277 128 2PZ -0.13117 0.19708 0.13980 -0.05989 -0.22621 129 3S 0.98983 -1.20745 -1.44216 0.95667 -0.96921 130 3PX -2.17431 1.38474 1.20753 0.19843 -1.00828 131 3PY 0.23084 2.26945 0.49253 0.65451 -0.75483 132 3PZ 0.51217 -1.01935 -0.70985 -0.07143 0.56276 133 4XX 0.01203 0.01980 0.01105 -0.05590 0.00271 134 4YY -0.00877 -0.09353 -0.03889 -0.01315 0.01620 135 4ZZ 0.00378 0.01069 0.00590 0.01477 0.02433 136 4XY -0.01141 0.00208 -0.01119 -0.00635 -0.07526 137 4XZ 0.00306 -0.01595 0.01200 0.00620 0.04429 138 4YZ 0.00957 0.00242 0.00231 0.00515 0.04969 139 18 H 1S -0.18784 0.22370 0.00862 -0.12224 -0.37401 140 2S 0.90609 -1.59133 -0.58333 -0.41731 1.46875 141 19 O 1S 0.00002 0.00393 0.00838 0.00373 0.00483 142 2S 0.05859 0.01930 0.01437 0.14645 0.05330 143 2PX 0.02897 0.01894 0.05679 -0.12600 -0.05978 144 2PY -0.08761 -0.04846 0.04706 0.07681 0.02730 145 2PZ 0.02080 0.01343 0.12408 0.10909 0.09654 146 3S -0.25457 -0.21273 -0.09295 -0.26237 -0.19513 147 3PX -0.06847 -0.11675 -0.14770 0.07078 0.03293 148 3PY 0.03043 0.00024 -0.14314 -0.10193 -0.05902 149 3PZ 0.03679 -0.02210 -0.17700 -0.15021 -0.09150 150 4XX 0.01475 0.01145 0.01000 0.04523 0.01266 151 4YY 0.00091 -0.00545 0.01255 0.03737 0.02018 152 4ZZ 0.03348 0.01903 0.00332 0.04901 0.02183 153 4XY 0.00011 -0.00238 -0.01947 -0.03540 0.00193 154 4XZ -0.00787 -0.00219 -0.03201 -0.01145 0.00067 155 4YZ 0.01223 0.00210 -0.01516 0.00456 0.00811 156 20 C 1S 0.00000 0.00000 0.00000 0.04524 0.02302 157 2S 0.00004 0.00001 0.00001 0.14873 -0.15164 158 2PX -0.00003 0.00000 -0.00001 -0.01833 0.20526 159 2PY -0.02732 0.01480 -0.05105 0.00000 0.00000 160 2PZ -0.00002 -0.00001 -0.00001 -0.20515 0.04638 161 3S -0.00009 -0.00002 -0.00002 -0.25019 0.34619 162 3PX 0.00008 0.00001 0.00003 0.28570 -0.43447 163 3PY 0.09054 -0.00379 0.05824 0.00000 0.00000 164 3PZ 0.00006 0.00003 0.00001 0.28261 -0.23618 165 4XX -0.00001 0.00000 0.00000 0.00338 0.03106 166 4YY 0.00000 0.00000 0.00000 0.03158 -0.00684 167 4ZZ 0.00001 0.00000 0.00000 0.05542 -0.00411 168 4XY 0.00379 0.01179 0.00075 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.01316 0.00648 170 4YZ -0.02507 -0.00959 0.02466 0.00000 0.00000 171 21 H 1S -0.00005 0.00002 0.00000 0.23240 0.22348 172 2S 0.00013 0.00001 0.00003 0.21670 -0.56792 173 22 H 1S 0.00001 0.00002 0.00002 0.38371 0.12112 174 2S -0.00005 -0.00004 -0.00002 -0.39259 0.12241 175 23 O 1S -0.00002 -0.00393 -0.00838 0.00373 0.00483 176 2S -0.05859 -0.01928 -0.01434 0.14645 0.05330 177 2PX -0.02895 -0.01896 -0.05679 -0.12600 -0.05978 178 2PY -0.08760 -0.04846 0.04705 -0.07682 -0.02731 179 2PZ -0.02081 -0.01342 -0.12406 0.10911 0.09655 180 3S 0.25462 0.21270 0.09290 -0.26234 -0.19512 181 3PX 0.06846 0.11676 0.14768 0.07079 0.03293 182 3PY 0.03041 0.00024 -0.14313 0.10193 0.05904 183 3PZ -0.03679 0.02208 0.17698 -0.15022 -0.09150 184 4XX -0.01474 -0.01145 -0.00999 0.04523 0.01266 185 4YY -0.00091 0.00545 -0.01254 0.03737 0.02018 186 4ZZ -0.03348 -0.01902 -0.00331 0.04901 0.02182 187 4XY 0.00012 -0.00238 -0.01946 0.03540 -0.00193 188 4XZ 0.00786 0.00219 0.03201 -0.01146 0.00067 189 4YZ 0.01224 0.00210 -0.01516 -0.00456 -0.00811 96 97 98 99 100 V V V V V Eigenvalues -- 0.86754 0.88028 0.89900 0.91604 0.92073 1 1 C 1S 0.02952 -0.01539 -0.01321 -0.00800 -0.00130 2 2S -0.39066 0.20121 -0.00053 -0.00676 -0.03541 3 2PX -0.00823 0.04000 0.05607 0.05271 0.17704 4 2PY 0.49434 -0.15515 -0.21024 -0.10796 -0.03904 5 2PZ 0.07813 0.09011 -0.04710 -0.07720 -0.04368 6 3S 0.82579 -0.43779 -0.11517 0.12659 0.22900 7 3PX -0.38242 -1.59844 -0.15596 -0.01674 -1.72226 8 3PY -1.07437 0.41132 0.63322 0.33621 -0.01505 9 3PZ -0.22426 -0.29482 0.57821 0.37383 0.49195 10 4XX -0.06878 0.02132 -0.00096 0.01887 -0.02359 11 4YY 0.11072 -0.02926 0.01744 0.00070 -0.02516 12 4ZZ -0.06435 0.02014 -0.02784 -0.01917 0.05042 13 4XY -0.00317 -0.01884 -0.01552 0.00707 0.03876 14 4XZ 0.01744 0.04952 -0.00839 -0.01820 0.08196 15 4YZ 0.00883 -0.00820 0.02008 0.00926 -0.02893 16 2 C 1S -0.00785 -0.02770 -0.00374 -0.00456 -0.00086 17 2S 0.18255 0.07263 -0.55890 0.13195 -0.32133 18 2PX -0.07876 -0.04869 -0.07614 -0.10238 -0.05680 19 2PY 0.10484 -0.03882 -0.22833 0.03275 -0.22352 20 2PZ -0.31616 -0.57025 0.47511 -0.30479 0.02353 21 3S -0.35710 0.37914 1.32842 -0.45400 1.12183 22 3PX 0.37604 0.72493 0.09144 0.33313 0.20771 23 3PY -0.17094 0.30578 0.63584 -0.10967 1.04648 24 3PZ 0.99299 2.28333 -1.09079 0.33464 0.98092 25 4XX 0.01340 0.00901 -0.07628 -0.03136 -0.04057 26 4YY 0.01665 0.00335 -0.03242 0.03081 -0.02836 27 4ZZ -0.01775 0.00053 0.00420 0.00372 0.06008 28 4XY 0.02822 -0.00620 -0.04142 -0.02665 -0.00442 29 4XZ 0.00507 0.00105 0.03738 0.01396 -0.00020 30 4YZ 0.03141 0.01025 -0.02681 0.05494 -0.03509 31 3 H 1S -0.15407 -0.17395 0.21359 -0.22442 0.38924 32 2S 0.88447 1.26108 -1.26814 0.54305 -0.40078 33 4 C 1S 0.00785 0.02770 -0.00374 -0.00456 0.00085 34 2S -0.18255 -0.07257 -0.55890 0.13195 0.32123 35 2PX 0.07877 0.04871 -0.07613 -0.10240 0.05681 36 2PY 0.10483 -0.03886 0.22832 -0.03273 -0.22350 37 2PZ 0.31618 0.57021 0.47513 -0.30481 -0.02354 38 3S 0.35712 -0.37926 1.32838 -0.45397 -1.12159 39 3PX -0.37605 -0.72495 0.09139 0.33318 -0.20764 40 3PY -0.17092 0.30594 -0.63583 0.10958 1.04648 41 3PZ -0.99303 -2.28323 -1.09083 0.33474 -0.98087 42 4XX -0.01340 -0.00900 -0.07628 -0.03136 0.04056 43 4YY -0.01665 -0.00334 -0.03242 0.03081 0.02836 44 4ZZ 0.01775 -0.00053 0.00420 0.00371 -0.06009 45 4XY 0.02822 -0.00620 0.04142 0.02664 -0.00444 46 4XZ -0.00506 -0.00105 0.03739 0.01396 0.00019 47 4YZ 0.03141 0.01023 0.02681 -0.05494 -0.03509 48 5 H 1S 0.15405 0.17390 0.21361 -0.22441 -0.38925 49 2S -0.88448 -1.26094 -1.26817 0.54307 0.40071 50 6 H 1S 0.43974 -0.11322 -0.08866 -0.07569 -0.03723 51 2S -1.38440 0.52756 0.38236 0.23140 0.12596 52 7 C 1S -0.00605 -0.00286 0.01034 0.01093 -0.00767 53 2S -0.01657 0.10386 0.07679 0.06310 0.24932 54 2PX 0.12129 -0.29714 0.20591 0.45754 0.23661 55 2PY 0.15451 0.03540 -0.00375 -0.02230 -0.14494 56 2PZ -0.04925 0.18557 0.01064 0.03908 0.12763 57 3S 0.12181 -0.33107 -0.53994 -0.47696 -0.65882 58 3PX -0.22983 1.13267 -0.52875 -0.60838 -0.06867 59 3PY -0.44988 -0.05309 0.13649 0.16260 0.72061 60 3PZ -0.07012 -0.72307 0.14065 0.08356 -0.00298 61 4XX -0.01077 0.00428 0.02174 0.03275 0.00679 62 4YY -0.01369 0.00461 -0.00934 -0.01144 0.02497 63 4ZZ 0.01481 -0.00101 0.00112 -0.00377 -0.00705 64 4XY 0.01189 0.00275 -0.02249 0.08693 0.03500 65 4XZ -0.03320 -0.05020 -0.01705 -0.01919 -0.10288 66 4YZ -0.03463 0.01877 -0.04228 -0.02329 0.02261 67 8 H 1S 0.08672 0.08204 0.10469 0.37893 0.17614 68 2S -0.35623 0.68254 -0.30306 -0.59591 -0.07874 69 9 H 1S -0.10174 -0.04450 0.17243 -0.17481 -0.41366 70 2S 0.11651 -0.03298 0.21538 0.58420 0.87980 71 10 C 1S 0.00606 0.00287 0.01034 0.01093 0.00767 72 2S 0.01657 -0.10388 0.07681 0.06315 -0.24942 73 2PX -0.12126 0.29712 0.20598 0.45758 -0.23655 74 2PY 0.15450 0.03540 0.00376 0.02232 -0.14495 75 2PZ 0.04926 -0.18560 0.01065 0.03910 -0.12769 76 3S -0.12185 0.33106 -0.53999 -0.47705 0.65892 77 3PX 0.22975 -1.13265 -0.52894 -0.60844 0.06854 78 3PY -0.44990 -0.05318 -0.13655 -0.16267 0.72057 79 3PZ 0.07010 0.72311 0.14064 0.08352 0.00310 80 4XX 0.01077 -0.00428 0.02174 0.03275 -0.00678 81 4YY 0.01370 -0.00462 -0.00934 -0.01144 -0.02499 82 4ZZ -0.01482 0.00101 0.00113 -0.00376 0.00705 83 4XY 0.01189 0.00275 0.02249 -0.08693 0.03500 84 4XZ 0.03319 0.05020 -0.01705 -0.01921 0.10288 85 4YZ -0.03463 0.01878 0.04228 0.02328 0.02261 86 11 H 1S -0.08669 -0.08202 0.10470 0.37893 -0.17609 87 2S 0.35617 -0.68254 -0.30317 -0.59593 0.07862 88 12 H 1S 0.10175 0.04457 0.17240 -0.17487 0.41373 89 2S -0.11646 0.03290 0.21553 0.58434 -0.87985 90 13 C 1S -0.00143 0.00009 -0.00345 0.00544 -0.00066 91 2S -0.09720 -0.05389 -0.24837 -0.13511 -0.43865 92 2PX -0.05927 0.25620 0.07071 -0.24344 -0.09656 93 2PY 0.16183 -0.18798 0.06688 0.14977 0.11891 94 2PZ 0.09852 -0.04501 -0.05199 0.11417 0.06425 95 3S 0.00064 0.43376 0.58985 0.59595 1.37064 96 3PX -0.04658 -1.23285 -0.00158 0.54708 -0.44182 97 3PY -0.67553 -0.13821 -0.38512 -0.46223 -0.95834 98 3PZ 0.02197 0.61846 0.04070 -0.24396 0.32750 99 4XX 0.01196 -0.02392 0.00271 0.01508 -0.00443 100 4YY -0.04540 0.03113 -0.01201 0.00835 -0.03323 101 4ZZ 0.00541 0.01236 -0.02223 -0.05565 -0.02944 102 4XY -0.03226 0.01155 0.00850 -0.02590 -0.01352 103 4XZ -0.00452 0.00680 0.04721 -0.01209 -0.01373 104 4YZ 0.02060 -0.00048 -0.03097 -0.00926 0.00937 105 14 H 1S 0.06270 -0.09067 -0.13195 0.09971 0.20827 106 2S -0.31055 0.64832 -0.10636 -0.72398 -0.55133 107 15 C 1S -0.02952 0.01539 -0.01321 -0.00800 0.00130 108 2S 0.39066 -0.20121 -0.00055 -0.00677 0.03537 109 2PX 0.00823 -0.04001 0.05608 0.05273 -0.17704 110 2PY 0.49435 -0.15516 0.21023 0.10797 -0.03909 111 2PZ -0.07810 -0.09013 -0.04709 -0.07719 0.04365 112 3S -0.82578 0.43783 -0.11511 0.12664 -0.22897 113 3PX 0.38245 1.59845 -0.15597 -0.01686 1.72233 114 3PY -1.07439 0.41134 -0.63322 -0.33623 -0.01488 115 3PZ 0.22422 0.29492 0.57822 0.37382 -0.49180 116 4XX 0.06878 -0.02132 -0.00097 0.01887 0.02359 117 4YY -0.11073 0.02926 0.01744 0.00070 0.02516 118 4ZZ 0.06435 -0.02015 -0.02784 -0.01916 -0.05043 119 4XY -0.00317 -0.01884 0.01551 -0.00707 0.03875 120 4XZ -0.01744 -0.04952 -0.00838 -0.01820 -0.08195 121 4YZ 0.00881 -0.00820 -0.02008 -0.00926 -0.02893 122 16 H 1S -0.43974 0.11323 -0.08865 -0.07569 0.03721 123 2S 1.38441 -0.52758 0.38231 0.23139 -0.12604 124 17 C 1S 0.00143 -0.00009 -0.00345 0.00544 0.00066 125 2S 0.09722 0.05394 -0.24837 -0.13514 0.43858 126 2PX 0.05928 -0.25621 0.07070 -0.24345 0.09651 127 2PY 0.16185 -0.18798 -0.06691 -0.14980 0.11889 128 2PZ -0.09852 0.04497 -0.05198 0.11417 -0.06423 129 3S -0.00068 -0.43383 0.58981 0.59604 -1.37050 130 3PX 0.04657 1.23284 -0.00155 0.54708 0.44188 131 3PY -0.67555 -0.13817 0.38524 0.46234 -0.95828 132 3PZ -0.02199 -0.61845 0.04069 -0.24392 -0.32760 133 4XX -0.01196 0.02392 0.00272 0.01508 0.00443 134 4YY 0.04539 -0.03113 -0.01202 0.00834 0.03322 135 4ZZ -0.00541 -0.01235 -0.02223 -0.05565 0.02943 136 4XY -0.03227 0.01155 -0.00850 0.02590 -0.01350 137 4XZ 0.00452 -0.00681 0.04720 -0.01209 0.01372 138 4YZ 0.02061 -0.00048 0.03097 0.00926 0.00938 139 18 H 1S -0.06271 0.09066 -0.13194 0.09973 -0.20822 140 2S 0.31059 -0.64828 -0.10643 -0.72404 0.55121 141 19 O 1S 0.00185 -0.00340 -0.00124 -0.00188 -0.00536 142 2S -0.04218 0.07504 0.05195 -0.01168 -0.10929 143 2PX 0.04206 0.05488 -0.14079 -0.04531 -0.00603 144 2PY 0.05450 -0.05100 0.05681 0.10057 0.00059 145 2PZ 0.05565 0.09321 0.05712 0.03690 0.12883 146 3S 0.00067 0.07879 -0.01542 0.07677 0.53262 147 3PX -0.02853 0.14424 0.21572 0.26102 0.23296 148 3PY -0.03915 0.03887 0.06974 -0.12883 -0.05037 149 3PZ 0.05426 0.10344 0.05803 -0.08210 -0.13413 150 4XX -0.00663 0.03521 0.00500 0.01716 -0.01326 151 4YY -0.00694 0.01701 0.02714 -0.03276 -0.05749 152 4ZZ -0.02411 0.01538 0.01652 -0.00522 -0.01612 153 4XY -0.00055 0.01505 -0.02125 -0.00848 -0.00994 154 4XZ 0.02159 -0.01524 0.00026 0.00235 -0.01773 155 4YZ 0.00724 0.00105 0.02071 0.01064 -0.01204 156 20 C 1S 0.00000 0.00000 0.01633 0.00515 0.00000 157 2S 0.00002 0.00000 0.22716 -0.34369 -0.00005 158 2PX 0.00000 -0.00001 0.21580 0.37581 0.00003 159 2PY 0.02996 0.00627 0.00000 0.00001 -0.02373 160 2PZ 0.00000 -0.00001 0.09295 0.10709 0.00001 161 3S -0.00004 0.00000 -0.36205 1.04043 0.00013 162 3PX 0.00000 0.00000 -0.22556 -0.86516 -0.00012 163 3PY -0.03894 -0.06013 -0.00001 0.00000 -0.05493 164 3PZ 0.00000 0.00002 -0.20753 -0.58759 0.00002 165 4XX 0.00000 0.00000 0.02658 -0.01442 0.00000 166 4YY 0.00000 0.00000 0.04588 0.00622 -0.00001 167 4ZZ 0.00000 0.00000 -0.01519 -0.00545 0.00000 168 4XY 0.00091 0.00895 0.00000 0.00000 -0.00059 169 4XZ 0.00000 0.00000 -0.01894 0.01156 -0.00001 170 4YZ 0.01453 -0.01385 0.00000 0.00000 0.00392 171 21 H 1S 0.00000 -0.00001 0.25526 0.10860 0.00000 172 2S 0.00001 0.00001 -0.23046 -0.95671 -0.00009 173 22 H 1S 0.00000 0.00002 -0.07489 0.09585 0.00002 174 2S 0.00001 -0.00003 0.39037 0.22252 -0.00005 175 23 O 1S -0.00185 0.00340 -0.00124 -0.00188 0.00536 176 2S 0.04218 -0.07502 0.05193 -0.01168 0.10929 177 2PX -0.04207 -0.05487 -0.14079 -0.04531 0.00600 178 2PY 0.05450 -0.05099 -0.05682 -0.10057 0.00062 179 2PZ -0.05563 -0.09320 0.05711 0.03688 -0.12880 180 3S -0.00066 -0.07878 -0.01537 0.07678 -0.53258 181 3PX 0.02855 -0.14422 0.21572 0.26104 -0.23289 182 3PY -0.03915 0.03886 -0.06972 0.12885 -0.05045 183 3PZ -0.05428 -0.10347 0.05803 -0.08208 0.13407 184 4XX 0.00664 -0.03520 0.00499 0.01717 0.01325 185 4YY 0.00694 -0.01700 0.02713 -0.03276 0.05751 186 4ZZ 0.02411 -0.01538 0.01651 -0.00522 0.01611 187 4XY -0.00055 0.01506 0.02125 0.00849 -0.00994 188 4XZ -0.02159 0.01523 0.00027 0.00235 0.01774 189 4YZ 0.00724 0.00105 -0.02071 -0.01064 -0.01203 101 102 103 104 105 V V V V V Eigenvalues -- 0.93372 0.94090 0.94859 0.96365 1.02684 1 1 C 1S 0.00345 0.00163 -0.00157 -0.00762 -0.00264 2 2S -0.15052 0.17514 0.25185 -0.63634 -0.00590 3 2PX -0.07027 -0.09304 0.11061 0.01495 0.01716 4 2PY 0.40195 -0.05154 -0.16399 0.41081 0.13021 5 2PZ 0.00583 0.03664 -0.02774 0.00399 0.01712 6 3S 0.29699 0.06695 -1.30745 1.75716 0.13102 7 3PX 0.47610 0.00309 -0.77722 -0.13317 -0.36321 8 3PY -0.96397 0.37485 0.33404 -0.35616 0.10209 9 3PZ 0.11518 -0.00083 0.33507 -0.08857 -0.03704 10 4XX -0.01094 0.01813 0.00410 -0.08431 -0.00709 11 4YY -0.01495 0.00986 0.01472 0.06240 0.01256 12 4ZZ -0.00941 0.01289 -0.01728 -0.06867 -0.01722 13 4XY 0.02858 -0.02558 0.02670 -0.02932 -0.00516 14 4XZ 0.02535 -0.02921 0.02478 -0.01306 0.00060 15 4YZ 0.00219 0.00148 -0.00989 0.00198 -0.00254 16 2 C 1S -0.01384 0.00985 -0.00421 -0.00337 0.00419 17 2S -0.27666 0.19713 0.00884 0.04459 0.07586 18 2PX 0.05754 -0.13441 0.02034 0.03753 0.01514 19 2PY -0.06335 0.00919 -0.02057 -0.09390 0.00978 20 2PZ 0.10792 0.17972 0.01420 0.00920 0.02698 21 3S 0.87348 -0.19317 0.06033 -0.28319 -0.24193 22 3PX 0.23655 0.02117 -0.20985 -0.26991 -0.12557 23 3PY 0.09896 -0.09727 0.06790 0.00595 -0.08839 24 3PZ 0.00752 -0.26209 0.00641 -0.13152 -0.07866 25 4XX -0.01478 0.04790 0.00099 -0.02581 0.02194 26 4YY -0.02390 -0.01833 -0.00036 0.01810 -0.01890 27 4ZZ -0.01366 0.02618 -0.00908 -0.00986 0.01357 28 4XY 0.09389 -0.05914 -0.00121 -0.07655 -0.00160 29 4XZ -0.03418 -0.01569 0.02352 0.03909 -0.01451 30 4YZ 0.00903 0.01671 -0.01263 -0.02240 -0.00914 31 3 H 1S 0.03725 0.09173 -0.02817 -0.01057 0.06122 32 2S -0.24162 -0.14324 -0.00516 -0.05195 -0.05174 33 4 C 1S -0.01384 0.00985 0.00421 -0.00337 0.00420 34 2S -0.27672 0.19716 -0.00885 0.04459 0.07607 35 2PX 0.05753 -0.13439 -0.02034 0.03752 0.01525 36 2PY 0.06340 -0.00922 -0.02056 0.09389 -0.00971 37 2PZ 0.10793 0.17972 -0.01415 0.00921 0.02697 38 3S 0.87372 -0.19329 -0.06029 -0.28314 -0.24314 39 3PX 0.23663 0.02106 0.20982 -0.26997 -0.12583 40 3PY -0.09921 0.09740 0.06792 -0.00588 0.08777 41 3PZ 0.00770 -0.26217 -0.00647 -0.13152 -0.07901 42 4XX -0.01478 0.04791 -0.00099 -0.02581 0.02193 43 4YY -0.02391 -0.01833 0.00035 0.01810 -0.01890 44 4ZZ -0.01365 0.02617 0.00908 -0.00986 0.01355 45 4XY -0.09389 0.05914 -0.00120 0.07654 0.00161 46 4XZ -0.03418 -0.01568 -0.02352 0.03910 -0.01446 47 4YZ -0.00903 -0.01672 -0.01263 0.02241 0.00914 48 5 H 1S 0.03731 0.09169 0.02820 -0.01056 0.06115 49 2S -0.24169 -0.14320 0.00509 -0.05196 -0.05175 50 6 H 1S 0.11578 0.07571 -0.07923 0.48461 0.13529 51 2S -0.73233 0.21952 0.44290 -1.12715 -0.10770 52 7 C 1S 0.00531 0.00997 0.02916 -0.00926 0.00239 53 2S -0.28432 0.41231 -0.61320 0.34514 -0.44591 54 2PX -0.01081 -0.15632 0.10426 0.06934 -0.07687 55 2PY 0.08528 -0.02613 0.21333 -0.00108 0.27715 56 2PZ -0.21576 0.02185 -0.26607 0.12311 -0.33407 57 3S 0.50657 -0.86755 1.21796 -0.74030 1.44935 58 3PX -0.07576 0.30156 0.03287 -0.07775 0.15919 59 3PY 0.10204 0.13536 -0.41973 0.03099 -0.58846 60 3PZ 0.09702 -0.06080 0.45221 -0.07450 0.66979 61 4XX 0.03894 0.00182 0.05499 -0.04881 0.00459 62 4YY -0.06701 0.04177 -0.04367 0.07467 -0.04742 63 4ZZ -0.02328 0.03044 -0.07047 0.01202 -0.01872 64 4XY -0.07128 0.01622 0.01815 0.00738 0.10200 65 4XZ 0.00159 0.01328 -0.02410 0.00427 -0.01717 66 4YZ 0.00798 0.00245 -0.01629 -0.01047 -0.04345 67 8 H 1S 0.06447 0.00811 0.54150 -0.18424 0.43420 68 2S -0.04276 0.47572 -0.98442 0.28323 -1.18236 69 9 H 1S 0.32041 0.03962 0.33363 -0.22401 0.10531 70 2S -0.42324 0.08241 -0.72445 0.40883 -0.69981 71 10 C 1S 0.00531 0.00998 -0.02915 -0.00926 0.00239 72 2S -0.28431 0.41217 0.61328 0.34506 -0.44590 73 2PX -0.01078 -0.15634 -0.10429 0.06935 -0.07685 74 2PY -0.08525 0.02608 0.21331 0.00105 -0.27710 75 2PZ -0.21575 0.02180 0.26608 0.12307 -0.33409 76 3S 0.50653 -0.86726 -1.21810 -0.74015 1.44952 77 3PX -0.07565 0.30160 -0.03282 -0.07781 0.15916 78 3PY -0.10215 -0.13527 -0.41972 -0.03094 0.58837 79 3PZ 0.09697 -0.06071 -0.45226 -0.07441 0.66974 80 4XX 0.03894 0.00183 -0.05499 -0.04880 0.00459 81 4YY -0.06701 0.04176 0.04368 0.07466 -0.04743 82 4ZZ -0.02328 0.03043 0.07047 0.01201 -0.01869 83 4XY 0.07127 -0.01622 0.01815 -0.00738 -0.10199 84 4XZ 0.00158 0.01329 0.02410 0.00427 -0.01718 85 4YZ -0.00799 -0.00244 -0.01629 0.01048 0.04344 86 11 H 1S 0.06454 0.00817 -0.54151 -0.18419 0.43418 87 2S -0.04275 0.47561 0.98452 0.28308 -1.18231 88 12 H 1S 0.32036 0.03972 -0.33363 -0.22396 0.10530 89 2S -0.42314 0.08218 0.72446 0.40872 -0.69979 90 13 C 1S 0.00681 0.00274 -0.00053 -0.00440 -0.00749 91 2S -0.12721 0.21842 -0.01053 -0.19771 -0.16348 92 2PX -0.15806 -0.03652 0.01880 -0.06286 -0.08578 93 2PY 0.05630 0.00644 0.20261 0.15165 0.09444 94 2PZ 0.03537 0.02103 -0.03791 0.06143 0.05570 95 3S 0.08542 -0.27628 -0.25304 0.38866 0.62320 96 3PX 0.11539 0.18415 -0.65918 0.27065 0.12885 97 3PY 0.20400 -0.14442 -1.20574 -0.31242 -0.34227 98 3PZ -0.02508 -0.09659 0.44333 -0.16105 -0.02770 99 4XX 0.02460 0.00140 0.02756 -0.01966 -0.00749 100 4YY -0.02367 0.03245 -0.03685 -0.00440 -0.00811 101 4ZZ -0.00983 -0.01181 0.00540 -0.02135 -0.01639 102 4XY -0.05467 0.01932 -0.00934 -0.02526 0.00988 103 4XZ -0.01796 0.01157 -0.02668 0.01305 0.01236 104 4YZ 0.00346 -0.00879 0.00376 0.02571 -0.00427 105 14 H 1S 0.25593 -0.10653 0.14775 -0.01748 -0.01565 106 2S -0.28471 0.01433 -0.15241 -0.38034 -0.28990 107 15 C 1S 0.00345 0.00163 0.00157 -0.00762 -0.00264 108 2S -0.15049 0.17517 -0.25190 -0.63633 -0.00584 109 2PX -0.07022 -0.09305 -0.11063 0.01496 0.01716 110 2PY -0.40192 0.05155 -0.16407 -0.41080 -0.13019 111 2PZ 0.00580 0.03663 0.02774 0.00395 0.01717 112 3S 0.29686 0.06677 1.30767 1.75709 0.13069 113 3PX 0.47563 0.00319 0.77725 -0.13319 -0.36295 114 3PY 0.96394 -0.37489 0.33414 0.35613 -0.10186 115 3PZ 0.11531 -0.00081 -0.33507 -0.08847 -0.03726 116 4XX -0.01094 0.01813 -0.00411 -0.08431 -0.00710 117 4YY -0.01495 0.00986 -0.01471 0.06240 0.01254 118 4ZZ -0.00940 0.01289 0.01728 -0.06868 -0.01720 119 4XY -0.02860 0.02559 0.02671 0.02932 0.00516 120 4XZ 0.02537 -0.02921 -0.02478 -0.01306 0.00058 121 4YZ -0.00218 -0.00149 -0.00989 -0.00196 0.00253 122 16 H 1S 0.11576 0.07569 0.07931 0.48461 0.13524 123 2S -0.73225 0.21958 -0.44305 -1.12713 -0.10765 124 17 C 1S 0.00681 0.00274 0.00053 -0.00440 -0.00749 125 2S -0.12730 0.21845 0.01053 -0.19768 -0.16364 126 2PX -0.15807 -0.03652 -0.01883 -0.06285 -0.08582 127 2PY -0.05633 -0.00645 0.20259 -0.15168 -0.09436 128 2PZ 0.03537 0.02102 0.03794 0.06141 0.05572 129 3S 0.08570 -0.27642 0.25302 0.38852 0.62402 130 3PX 0.11521 0.18413 0.65926 0.27059 0.12907 131 3PY -0.20372 0.14448 -1.20567 0.31257 0.34164 132 3PZ -0.02497 -0.09658 -0.44345 -0.16100 -0.02772 133 4XX 0.02460 0.00140 -0.02756 -0.01965 -0.00750 134 4YY -0.02367 0.03245 0.03685 -0.00440 -0.00810 135 4ZZ -0.00983 -0.01181 -0.00540 -0.02135 -0.01641 136 4XY 0.05467 -0.01932 -0.00934 0.02526 -0.00989 137 4XZ -0.01797 0.01157 0.02668 0.01305 0.01238 138 4YZ -0.00347 0.00879 0.00376 -0.02570 0.00427 139 18 H 1S 0.25598 -0.10653 -0.14775 -0.01747 -0.01566 140 2S -0.28481 0.01434 0.15236 -0.38034 -0.28994 141 19 O 1S -0.00705 0.01145 0.00006 0.00375 0.00460 142 2S -0.09280 -0.10066 0.02296 0.04347 -0.07580 143 2PX -0.00011 0.14325 0.13623 -0.07471 0.02468 144 2PY -0.01323 0.37356 0.00614 0.10420 0.11095 145 2PZ 0.05772 -0.13296 0.15030 0.03985 -0.13753 146 3S 0.10417 -0.13147 -0.02712 -0.03623 -0.01673 147 3PX 0.05790 -0.19046 -0.12413 0.06109 -0.15198 148 3PY 0.02490 -0.64532 -0.01506 -0.08290 -0.25700 149 3PZ -0.09131 0.06741 -0.21757 -0.03292 0.13645 150 4XX -0.05052 -0.01856 0.04103 0.01721 -0.03064 151 4YY 0.02584 -0.07065 0.00196 0.00009 -0.04168 152 4ZZ -0.07408 -0.03130 -0.03358 0.03263 0.00066 153 4XY 0.03360 0.02819 0.00240 -0.04839 0.02735 154 4XZ 0.04236 -0.02166 0.00688 -0.00707 -0.01377 155 4YZ -0.04750 0.00104 -0.00280 0.02231 0.03769 156 20 C 1S -0.00063 0.00675 0.00000 0.02489 -0.00023 157 2S -0.76702 -0.53845 -0.00004 0.46022 0.43849 158 2PX 0.22605 0.17505 0.00000 -0.03264 -0.33665 159 2PY 0.00001 0.00000 0.04325 -0.00001 0.00007 160 2PZ -0.17387 -0.37111 -0.00003 -0.01532 0.07573 161 3S 1.84203 1.73963 0.00013 -0.90960 -1.36939 162 3PX -0.61670 0.47815 0.00005 0.19040 1.12201 163 3PY 0.00000 0.00002 -0.19373 0.00003 -0.00023 164 3PZ 0.45614 0.33287 0.00005 0.02934 -0.39314 165 4XX -0.02021 0.00057 0.00000 0.00306 0.09499 166 4YY -0.11436 0.02154 0.00000 0.07036 0.07462 167 4ZZ 0.05371 -0.02039 0.00000 0.01822 -0.11486 168 4XY 0.00000 0.00000 0.04744 0.00000 0.00000 169 4XZ -0.05312 0.07391 0.00000 0.00675 0.02779 170 4YZ 0.00000 0.00000 0.04466 0.00000 -0.00002 171 21 H 1S 0.09682 0.36466 0.00002 0.05094 0.07876 172 2S -0.78073 -0.35032 -0.00001 0.36898 0.73094 173 22 H 1S 0.35050 0.27560 0.00002 0.04166 -0.48029 174 2S -1.06933 -0.89756 -0.00010 0.12452 1.32848 175 23 O 1S -0.00705 0.01145 -0.00006 0.00374 0.00460 176 2S -0.09281 -0.10064 -0.02299 0.04348 -0.07605 177 2PX -0.00009 0.14325 -0.13621 -0.07472 0.02485 178 2PY 0.01324 -0.37355 0.00608 -0.10419 -0.11113 179 2PZ 0.05776 -0.13297 -0.15032 0.03986 -0.13750 180 3S 0.10426 -0.13153 0.02711 -0.03623 -0.01621 181 3PX 0.05793 -0.19049 0.12410 0.06112 -0.15235 182 3PY -0.02489 0.64530 -0.01496 0.08288 0.25733 183 3PZ -0.09135 0.06741 0.21758 -0.03294 0.13644 184 4XX -0.05052 -0.01855 -0.04104 0.01721 -0.03071 185 4YY 0.02583 -0.07064 -0.00197 0.00009 -0.04173 186 4ZZ -0.07408 -0.03130 0.03357 0.03263 0.00055 187 4XY -0.03360 -0.02819 0.00240 0.04839 -0.02736 188 4XZ 0.04236 -0.02166 -0.00688 -0.00706 -0.01375 189 4YZ 0.04751 -0.00104 -0.00280 -0.02231 -0.03769 106 107 108 109 110 V V V V V Eigenvalues -- 1.03205 1.08793 1.10654 1.11225 1.16006 1 1 C 1S -0.00096 -0.02185 -0.02604 -0.00679 0.03066 2 2S -0.11661 -0.18372 -0.44440 -0.07449 0.57533 3 2PX -0.00600 0.03025 -0.07359 0.14033 0.14619 4 2PY 0.03080 0.10369 -0.06065 0.09406 0.01851 5 2PZ -0.11158 -0.00951 -0.00410 -0.08098 -0.09120 6 3S 0.64144 1.39505 1.38669 0.10264 -1.74392 7 3PX -0.47269 0.03316 0.18360 0.22512 -1.02431 8 3PY 0.41512 -0.41406 0.46609 -0.34218 0.29009 9 3PZ 0.41987 -0.24693 -0.32489 0.29461 0.75782 10 4XX 0.00865 0.03857 0.01794 0.01497 -0.02764 11 4YY 0.03426 -0.09638 0.00654 -0.03299 0.04539 12 4ZZ -0.03048 0.00877 -0.09069 -0.01024 0.05345 13 4XY 0.00350 -0.04140 0.04383 -0.00504 0.03222 14 4XZ 0.04479 0.00139 0.06409 -0.05375 0.07789 15 4YZ -0.01920 0.01720 0.08352 0.01840 -0.01276 16 2 C 1S -0.01632 0.01242 0.02363 0.00731 0.02857 17 2S -0.32735 0.29065 0.17458 0.15624 0.54173 18 2PX -0.18525 -0.06893 0.00694 -0.02895 0.13320 19 2PY 0.11096 -0.02643 -0.12532 0.08851 -0.15755 20 2PZ 0.00372 -0.07478 0.08903 0.11350 0.05829 21 3S 2.06111 -0.90872 -0.28988 -0.30411 -0.57587 22 3PX 0.42539 0.45759 -0.53471 -0.35341 -0.07724 23 3PY -1.08853 0.73464 0.28167 -0.41183 0.41833 24 3PZ 0.78187 0.61947 -0.45365 -0.66830 -0.21204 25 4XX 0.00363 0.02474 -0.01525 0.07844 0.09861 26 4YY -0.00855 0.00654 0.06247 0.00850 0.07489 27 4ZZ 0.03115 0.01074 0.01754 -0.05686 -0.06230 28 4XY 0.01121 -0.00566 -0.01340 0.01531 0.00623 29 4XZ -0.08218 -0.03935 -0.01714 0.01637 0.01482 30 4YZ 0.00182 -0.00659 0.10361 -0.00920 -0.04456 31 3 H 1S 0.15927 0.05400 -0.01962 -0.09934 0.02928 32 2S 0.08755 0.33468 -0.17561 -0.01739 0.05293 33 4 C 1S 0.01631 -0.01242 0.02363 -0.00732 0.02857 34 2S 0.32732 -0.29062 0.17457 -0.15628 0.54177 35 2PX 0.18524 0.06893 0.00694 0.02895 0.13322 36 2PY 0.11097 -0.02643 0.12534 0.08848 0.15754 37 2PZ -0.00373 0.07479 0.08904 -0.11352 0.05820 38 3S -2.06102 0.90866 -0.28996 0.30412 -0.57591 39 3PX -0.42533 -0.45763 -0.53447 0.35352 -0.07776 40 3PY -1.08852 0.73468 -0.28188 -0.41177 -0.41806 41 3PZ -0.78189 -0.61946 -0.45375 0.66837 -0.21145 42 4XX -0.00363 -0.02474 -0.01526 -0.07845 0.09859 43 4YY 0.00856 -0.00653 0.06248 -0.00852 0.07489 44 4ZZ -0.03116 -0.01074 0.01754 0.05686 -0.06225 45 4XY 0.01122 -0.00565 0.01340 0.01529 -0.00624 46 4XZ 0.08219 0.03936 -0.01713 -0.01636 0.01479 47 4YZ 0.00182 -0.00659 -0.10360 -0.00918 0.04455 48 5 H 1S -0.15931 -0.05401 -0.01966 0.09934 0.02942 49 2S -0.08752 -0.33467 -0.17569 0.01744 0.05318 50 6 H 1S 0.07331 -0.20403 -0.02798 -0.07876 0.26680 51 2S -0.07775 -0.06282 -0.06034 -0.15945 0.30744 52 7 C 1S -0.00432 -0.01104 -0.01901 -0.00211 0.01392 53 2S -0.07892 -0.49809 -0.32957 0.12443 0.32655 54 2PX -0.03311 0.01902 0.05365 0.05206 0.14991 55 2PY 0.06323 0.06378 -0.00150 -0.07954 0.05192 56 2PZ -0.04151 -0.15034 0.05877 0.09010 -0.05994 57 3S -0.13602 1.66484 0.63014 -0.34953 -0.66856 58 3PX 0.03391 -0.12603 -0.31109 -0.08221 -0.31894 59 3PY -0.09803 0.31448 -0.19722 0.43984 0.01345 60 3PZ 0.31197 0.56280 0.12094 -0.12125 0.13999 61 4XX 0.01425 -0.01509 -0.05132 -0.00926 -0.00071 62 4YY -0.00417 -0.02062 -0.03760 0.01141 0.02726 63 4ZZ -0.03822 -0.02014 0.01774 0.00895 0.02247 64 4XY 0.00042 -0.00076 -0.03175 -0.00030 -0.03813 65 4XZ -0.01566 -0.00324 -0.07032 0.05395 -0.03456 66 4YZ -0.01221 -0.00267 -0.09867 0.01031 -0.00578 67 8 H 1S 0.06359 0.07231 -0.06838 -0.17787 -0.00341 68 2S -0.24129 -0.58725 -0.42688 0.43001 -0.11271 69 9 H 1S 0.04160 0.06450 -0.06030 -0.04300 0.12777 70 2S -0.14271 -0.45789 -0.00478 0.22150 0.23023 71 10 C 1S 0.00432 0.01104 -0.01901 0.00211 0.01393 72 2S 0.07920 0.49806 -0.32960 -0.12434 0.32660 73 2PX 0.03314 -0.01903 0.05362 -0.05207 0.14998 74 2PY 0.06338 0.06376 0.00149 -0.07953 -0.05192 75 2PZ 0.04171 0.15034 0.05875 -0.09011 -0.05993 76 3S 0.13514 -1.66476 0.63028 0.34937 -0.66890 77 3PX -0.03397 0.12603 -0.31093 0.08227 -0.31949 78 3PY -0.09834 0.31454 0.19732 0.43979 -0.01359 79 3PZ -0.31237 -0.56277 0.12094 0.12123 0.14002 80 4XX -0.01426 0.01509 -0.05132 0.00927 -0.00070 81 4YY 0.00421 0.02062 -0.03762 -0.01140 0.02726 82 4ZZ 0.03823 0.02014 0.01775 -0.00894 0.02247 83 4XY 0.00047 -0.00076 0.03175 -0.00029 0.03814 84 4XZ 0.01567 0.00324 -0.07035 -0.05394 -0.03451 85 4YZ -0.01224 -0.00267 0.09867 0.01029 0.00577 86 11 H 1S -0.06385 -0.07231 -0.06832 0.17787 -0.00347 87 2S 0.24202 0.58721 -0.42692 -0.42988 -0.11278 88 12 H 1S -0.04166 -0.06451 -0.06033 0.04301 0.12793 89 2S 0.14310 0.45786 -0.00485 -0.22148 0.23037 90 13 C 1S -0.00051 -0.02392 -0.00051 -0.00048 -0.03956 91 2S 0.22950 -0.96308 -0.01019 -0.13617 -0.62483 92 2PX 0.06064 -0.16272 0.06332 -0.03069 0.01822 93 2PY 0.12813 -0.22361 -0.01373 -0.02023 0.07407 94 2PZ -0.04761 0.07434 -0.05380 0.02289 -0.04393 95 3S -1.28806 3.99521 -0.50273 0.64918 2.17478 96 3PX -0.43671 1.41110 0.17173 0.55386 -0.56139 97 3PY -1.04816 1.92253 0.12485 0.27974 -0.70902 98 3PZ 0.10201 -0.63347 -0.11273 -0.39097 0.30392 99 4XX 0.00217 -0.10729 -0.08989 -0.01520 -0.05749 100 4YY -0.02475 0.03073 0.00272 0.00624 -0.08522 101 4ZZ 0.03577 -0.03138 0.07820 -0.00170 0.06398 102 4XY -0.01427 0.05732 -0.02458 0.03559 0.02558 103 4XZ -0.02346 0.06504 -0.06342 0.00144 0.05268 104 4YZ 0.00517 -0.02879 0.03270 -0.01889 -0.01940 105 14 H 1S 0.02188 -0.35121 -0.03825 -0.17437 -0.10206 106 2S 0.07008 -0.55223 0.01612 -0.20414 -0.18450 107 15 C 1S 0.00096 0.02185 -0.02603 0.00680 0.03066 108 2S 0.11662 0.18371 -0.44438 0.07458 0.57533 109 2PX 0.00601 -0.03026 -0.07361 -0.14033 0.14616 110 2PY 0.03084 0.10369 0.06067 0.09404 -0.01848 111 2PZ 0.11157 0.00951 -0.00407 0.08100 -0.09121 112 3S -0.64153 -1.39501 1.38667 -0.10288 -1.74391 113 3PX 0.47280 -0.03317 0.18355 -0.22512 -1.02409 114 3PY 0.41523 -0.41410 -0.46608 -0.34206 -0.29030 115 3PZ -0.41980 0.24689 -0.32514 -0.29462 0.75819 116 4XX -0.00865 -0.03856 0.01794 -0.01497 -0.02766 117 4YY -0.03426 0.09638 0.00655 0.03298 0.04539 118 4ZZ 0.03048 -0.00877 -0.09070 0.01026 0.05347 119 4XY 0.00351 -0.04140 -0.04383 -0.00504 -0.03219 120 4XZ -0.04479 -0.00139 0.06410 0.05374 0.07786 121 4YZ -0.01921 0.01721 -0.08352 0.01841 0.01281 122 16 H 1S -0.07336 0.20404 -0.02798 0.07875 0.26683 123 2S 0.07778 0.06281 -0.06031 0.15945 0.30749 124 17 C 1S 0.00052 0.02392 -0.00051 0.00048 -0.03956 125 2S -0.22944 0.96308 -0.01023 0.13618 -0.62478 126 2PX -0.06060 0.16271 0.06332 0.03069 0.01822 127 2PY 0.12816 -0.22360 0.01374 -0.02022 -0.07406 128 2PZ 0.04760 -0.07436 -0.05379 -0.02288 -0.04396 129 3S 1.28783 -3.99521 -0.50257 -0.64915 2.17449 130 3PX 0.43666 -1.41111 0.17169 -0.55390 -0.56140 131 3PY -1.04826 1.92248 -0.12493 0.27968 0.70908 132 3PZ -0.10207 0.63361 -0.11272 0.39102 0.30404 133 4XX -0.00216 0.10729 -0.08990 0.01521 -0.05746 134 4YY 0.02475 -0.03073 0.00273 -0.00623 -0.08522 135 4ZZ -0.03577 0.03138 0.07820 0.00168 0.06396 136 4XY -0.01427 0.05732 0.02459 0.03558 -0.02557 137 4XZ 0.02345 -0.06503 -0.06342 -0.00142 0.05270 138 4YZ 0.00518 -0.02879 -0.03271 -0.01889 0.01940 139 18 H 1S -0.02188 0.35120 -0.03823 0.17439 -0.10204 140 2S -0.06996 0.55222 0.01612 0.20416 -0.18447 141 19 O 1S 0.00190 -0.00536 0.00956 -0.00388 0.00231 142 2S 0.44221 -0.05134 0.19747 0.11098 0.07844 143 2PX -0.30749 -0.13592 -0.02319 0.20740 0.15079 144 2PY -0.32080 -0.01726 -0.06118 -0.30872 -0.20325 145 2PZ -0.05537 -0.07089 -0.46928 0.37976 0.04086 146 3S -0.88664 -0.00047 -0.58201 -0.26836 -0.20622 147 3PX 0.66776 0.27110 0.06377 -0.32940 -0.23247 148 3PY 0.58692 -0.03279 0.10299 0.54741 0.39021 149 3PZ 0.03973 0.15979 0.83256 -0.60802 -0.11665 150 4XX 0.11439 -0.05849 0.12334 0.13105 0.03758 151 4YY 0.08799 -0.03568 -0.01001 -0.03464 -0.05756 152 4ZZ 0.20925 0.03530 0.07687 -0.00953 0.09943 153 4XY -0.01824 -0.00902 -0.06249 -0.04501 0.00809 154 4XZ -0.04242 0.00825 -0.00815 0.08303 -0.01765 155 4YZ -0.00290 0.00095 -0.05027 0.01995 0.00435 156 20 C 1S 0.00000 0.00000 -0.02466 0.00000 -0.04168 157 2S -0.00011 0.00001 -0.28123 0.00002 -0.57561 158 2PX 0.00009 0.00000 0.10803 -0.00002 -0.00983 159 2PY 0.26481 0.02691 0.00001 0.08740 0.00001 160 2PZ -0.00003 -0.00001 0.02706 0.00000 -0.05577 161 3S 0.00037 -0.00001 0.36296 -0.00004 1.06222 162 3PX -0.00030 0.00002 -0.30046 0.00003 0.20865 163 3PY -0.87679 -0.14618 -0.00006 -0.14621 0.00009 164 3PZ 0.00014 0.00001 -0.54720 0.00002 0.42446 165 4XX -0.00002 0.00000 -0.13629 0.00001 -0.04812 166 4YY -0.00002 0.00000 -0.00591 0.00000 -0.01398 167 4ZZ 0.00003 0.00000 0.02955 0.00000 -0.07792 168 4XY 0.00186 -0.04449 0.00000 0.14407 0.00002 169 4XZ -0.00001 0.00000 0.13339 -0.00002 0.13384 170 4YZ -0.09835 -0.05019 0.00001 0.07761 0.00001 171 21 H 1S -0.00002 0.00000 -0.00990 -0.00001 0.03476 172 2S -0.00020 0.00001 -0.29400 0.00004 -0.15940 173 22 H 1S 0.00014 0.00000 0.06760 0.00000 -0.13493 174 2S -0.00040 -0.00001 0.16608 0.00000 -0.43859 175 23 O 1S -0.00191 0.00536 0.00957 0.00388 0.00230 176 2S -0.44217 0.05134 0.19746 -0.11103 0.07838 177 2PX 0.30750 0.13592 -0.02320 -0.20742 0.15071 178 2PY -0.32074 -0.01727 0.06114 -0.30873 0.20322 179 2PZ 0.05546 0.07087 -0.46939 -0.37970 0.04097 180 3S 0.88668 0.00049 -0.58205 0.26848 -0.20592 181 3PX -0.66771 -0.27110 0.06371 0.32943 -0.23219 182 3PY 0.58677 -0.03276 -0.10291 0.54743 -0.39018 183 3PZ -0.03983 -0.15977 0.83274 0.60790 -0.11684 184 4XX -0.11437 0.05849 0.12332 -0.13107 0.03754 185 4YY -0.08797 0.03568 -0.01000 0.03464 -0.05758 186 4ZZ -0.20925 -0.03530 0.07687 0.00951 0.09943 187 4XY -0.01823 -0.00902 0.06249 -0.04503 -0.00810 188 4XZ 0.04243 -0.00825 -0.00816 -0.08303 -0.01767 189 4YZ -0.00288 0.00095 0.05028 0.01995 -0.00437 111 112 113 114 115 V V V V V Eigenvalues -- 1.17478 1.19824 1.21352 1.25605 1.30468 1 1 C 1S -0.00227 -0.00360 0.01385 -0.01913 -0.01427 2 2S -0.05309 -0.12473 0.43828 -0.30697 -0.11352 3 2PX 0.01346 0.04335 0.13002 -0.00845 0.07793 4 2PY 0.04584 0.08807 -0.18781 -0.02969 0.36935 5 2PZ 0.02816 -0.00384 -0.08151 -0.03380 -0.04037 6 3S 0.10779 0.02034 -0.72135 0.96379 2.50025 7 3PX -0.50397 -0.11063 -0.58088 0.26079 -0.17237 8 3PY -0.32768 -0.45463 1.81887 0.67038 -1.00355 9 3PZ -1.08381 -0.60142 0.19968 0.74872 0.07468 10 4XX 0.07057 -0.01043 0.00222 0.00826 0.05407 11 4YY -0.02626 -0.02326 0.15377 0.01610 -0.08086 12 4ZZ -0.06140 0.00158 -0.07776 -0.07241 0.05700 13 4XY 0.08535 -0.03407 -0.03574 0.00120 0.01687 14 4XZ 0.07762 -0.06794 -0.01927 -0.07083 -0.02299 15 4YZ 0.12128 -0.06530 0.04062 0.01517 -0.06760 16 2 C 1S -0.01629 0.00720 -0.03865 -0.02485 -0.02989 17 2S -0.09260 0.08324 -0.53171 -0.52148 -0.52073 18 2PX -0.08456 -0.05251 0.01389 -0.11811 -0.07332 19 2PY -0.01652 -0.03183 0.02144 -0.05943 0.01945 20 2PZ 0.23971 0.18396 0.11194 0.01818 -0.15222 21 3S 0.12848 0.02862 2.58040 1.06297 0.96250 22 3PX 1.49415 -0.17915 -0.21161 0.59908 0.59201 23 3PY 0.60388 -0.05166 -1.12583 0.57264 0.14889 24 3PZ -1.39960 -0.20393 -0.15121 -0.38111 0.74404 25 4XX 0.04261 0.01145 0.00121 -0.04699 -0.09450 26 4YY -0.00883 -0.02483 -0.00279 0.01505 -0.02459 27 4ZZ -0.10843 0.04235 -0.04418 -0.05695 0.05437 28 4XY -0.02898 -0.17138 0.04570 -0.04234 -0.02561 29 4XZ 0.04735 0.05451 -0.01122 -0.00902 0.00402 30 4YZ -0.04137 -0.00177 0.02254 0.01402 -0.02733 31 3 H 1S -0.32801 0.05604 -0.12613 -0.22862 0.00257 32 2S -0.54435 -0.25627 -0.23105 -0.35259 0.03264 33 4 C 1S 0.01629 0.00719 0.03865 -0.02484 0.02989 34 2S 0.09248 0.08323 0.53166 -0.52145 0.52078 35 2PX 0.08448 -0.05254 -0.01389 -0.11809 0.07332 36 2PY -0.01655 0.03182 0.02143 0.05943 0.01943 37 2PZ -0.23965 0.18402 -0.11198 0.01818 0.15222 38 3S -0.12833 0.02843 -2.58035 1.06298 -0.96266 39 3PX -1.49425 -0.17847 0.21162 0.59889 -0.59209 40 3PY 0.60400 0.05132 -1.12583 -0.57257 0.14901 41 3PZ 1.39965 -0.20434 0.15123 -0.38109 -0.74399 42 4XX -0.04264 0.01146 -0.00123 -0.04698 0.09450 43 4YY 0.00880 -0.02483 0.00279 0.01505 0.02459 44 4ZZ 0.10847 0.04232 0.04418 -0.05695 -0.05437 45 4XY -0.02891 0.17140 0.04567 0.04233 -0.02560 46 4XZ -0.04733 0.05454 0.01121 -0.00902 -0.00402 47 4YZ -0.04140 0.00178 0.02252 -0.01402 -0.02733 48 5 H 1S 0.32803 0.05594 0.12612 -0.22860 -0.00254 49 2S 0.54423 -0.25644 0.23111 -0.35256 -0.03260 50 6 H 1S -0.07863 -0.09560 0.42771 0.08166 -0.35285 51 2S -0.13026 -0.23870 0.67600 0.05610 -0.67341 52 7 C 1S -0.01978 -0.04058 0.02856 0.01597 0.02453 53 2S -0.21568 -0.81102 0.42949 0.30089 0.41138 54 2PX -0.21262 0.02932 0.03172 -0.25108 0.08001 55 2PY -0.00275 -0.05745 -0.00620 0.03097 0.04154 56 2PZ -0.04715 0.05353 0.09396 0.03006 -0.04780 57 3S 1.16909 1.78865 -2.17733 -1.15672 -1.10841 58 3PX 1.51215 0.02962 0.27230 0.53888 -0.18126 59 3PY -0.28692 -0.16571 -1.12478 0.15611 0.51392 60 3PZ -0.02697 -0.37736 -0.26991 0.37543 0.08530 61 4XX -0.02512 0.02371 0.02791 -0.02333 0.03107 62 4YY -0.01088 -0.05226 -0.00520 0.02722 0.02694 63 4ZZ 0.01349 -0.10950 0.02142 0.02635 -0.01765 64 4XY 0.02173 0.02273 0.03056 0.13021 0.01474 65 4XZ -0.14416 0.04686 -0.00269 0.08019 0.03178 66 4YZ -0.03123 0.11113 -0.06229 -0.07717 0.06596 67 8 H 1S 0.14812 -0.11379 0.16811 0.06686 0.15963 68 2S 0.14152 -0.21271 0.14832 0.41108 0.16189 69 9 H 1S -0.42167 -0.12327 0.01782 0.04584 0.16295 70 2S -0.44850 -0.24307 0.15055 -0.25162 0.32845 71 10 C 1S 0.01976 -0.04059 -0.02855 0.01597 -0.02454 72 2S 0.21518 -0.81120 -0.42937 0.30087 -0.41142 73 2PX 0.21259 0.02924 -0.03172 -0.25109 -0.07998 74 2PY -0.00270 0.05744 -0.00620 -0.03097 0.04154 75 2PZ 0.04719 0.05349 -0.09396 0.03006 0.04781 76 3S -1.16800 1.78954 2.17707 -1.15670 1.10851 77 3PX -1.51206 0.03013 -0.27228 0.53885 0.18119 78 3PY -0.28688 0.16566 -1.12483 -0.15610 0.51392 79 3PZ 0.02673 -0.37727 0.26987 0.37544 -0.08530 80 4XX 0.02513 0.02369 -0.02792 -0.02333 -0.03106 81 4YY 0.01084 -0.05225 0.00522 0.02721 -0.02695 82 4ZZ -0.01355 -0.10951 -0.02141 0.02636 0.01765 83 4XY 0.02170 -0.02273 0.03057 -0.13022 0.01476 84 4XZ 0.14418 0.04680 0.00268 0.08018 -0.03179 85 4YZ -0.03127 -0.11113 -0.06226 0.07717 0.06594 86 11 H 1S -0.14817 -0.11376 -0.16810 0.06684 -0.15963 87 2S -0.14163 -0.21274 -0.14827 0.41106 -0.16194 88 12 H 1S 0.42157 -0.12343 -0.01781 0.04585 -0.16295 89 2S 0.44832 -0.24329 -0.15051 -0.25164 -0.32842 90 13 C 1S -0.00504 0.01179 -0.01639 0.02558 0.00934 91 2S -0.06152 0.14419 -0.32153 0.44366 0.41938 92 2PX 0.01469 -0.05473 -0.04144 -0.10438 -0.17230 93 2PY 0.01816 0.00909 -0.03477 0.09801 0.09356 94 2PZ 0.05511 0.03649 0.01968 0.04121 0.08132 95 3S 0.49155 -0.30637 -0.12423 -0.61238 -1.10312 96 3PX -0.18173 0.06928 0.93937 0.62841 1.47324 97 3PY 0.27476 0.14250 -1.46333 -0.41773 -0.36026 98 3PZ -0.09466 -0.03561 -0.50103 -0.33553 -0.75805 99 4XX -0.08952 0.00363 -0.07175 0.03309 0.03935 100 4YY -0.00035 0.02317 -0.01597 0.08121 0.00825 101 4ZZ 0.08225 -0.00534 0.02685 -0.08133 -0.01977 102 4XY 0.00878 0.07273 0.03841 -0.02551 0.05782 103 4XZ -0.07758 -0.03590 0.03050 -0.02141 -0.03408 104 4YZ 0.02508 0.09594 -0.01667 -0.14070 -0.03475 105 14 H 1S 0.03477 0.07463 -0.46321 -0.12949 -0.24788 106 2S 0.02180 0.01511 -0.65357 -0.24067 -0.49442 107 15 C 1S 0.00226 -0.00360 -0.01385 -0.01913 0.01427 108 2S 0.05280 -0.12484 -0.43831 -0.30696 0.11348 109 2PX -0.01350 0.04333 -0.13003 -0.00846 -0.07794 110 2PY 0.04580 -0.08813 -0.18781 0.02973 0.36934 111 2PZ -0.02812 -0.00383 0.08151 -0.03379 0.04040 112 3S -0.10703 0.02065 0.72146 0.96359 -2.50013 113 3PX 0.50430 -0.11075 0.58092 0.26083 0.17238 114 3PY -0.32738 0.45507 1.81885 -0.67054 -1.00347 115 3PZ 1.08319 -0.60185 -0.19952 0.74873 -0.07484 116 4XX -0.07057 -0.01040 -0.00221 0.00825 -0.05407 117 4YY 0.02622 -0.02330 -0.15377 0.01611 0.08086 118 4ZZ 0.06139 0.00157 0.07776 -0.07240 -0.05701 119 4XY 0.08538 0.03404 -0.03575 -0.00119 0.01687 120 4XZ -0.07766 -0.06790 0.01927 -0.07082 0.02299 121 4YZ 0.12129 0.06525 0.04058 -0.01515 -0.06758 122 16 H 1S 0.07846 -0.09570 -0.42772 0.08170 0.35281 123 2S 0.13002 -0.23888 -0.67599 0.05617 0.67338 124 17 C 1S 0.00506 0.01179 0.01639 0.02558 -0.00934 125 2S 0.06179 0.14423 0.32152 0.44364 -0.41940 126 2PX -0.01471 -0.05472 0.04146 -0.10436 0.17232 127 2PY 0.01819 -0.00911 -0.03476 -0.09800 0.09358 128 2PZ -0.05507 0.03651 -0.01969 0.04120 -0.08132 129 3S -0.49251 -0.30623 0.12416 -0.61237 1.10308 130 3PX 0.18193 0.06913 -0.93934 0.62826 -1.47327 131 3PY 0.27436 -0.14280 -1.46341 0.41776 -0.36042 132 3PZ 0.09457 -0.03561 0.50091 -0.33542 0.75804 133 4XX 0.08954 0.00360 0.07175 0.03310 -0.03935 134 4YY 0.00038 0.02318 0.01597 0.08119 -0.00825 135 4ZZ -0.08226 -0.00532 -0.02686 -0.08131 0.01977 136 4XY 0.00876 -0.07273 0.03843 0.02552 0.05782 137 4XZ 0.07755 -0.03594 -0.03049 -0.02140 0.03408 138 4YZ 0.02504 -0.09595 -0.01665 0.14071 -0.03478 139 18 H 1S -0.03469 0.07471 0.46321 -0.12946 0.24789 140 2S -0.02169 0.01520 0.65359 -0.24062 0.49445 141 19 O 1S 0.00941 0.02306 0.01091 0.00354 0.01065 142 2S 0.13894 0.31578 0.25121 -0.03079 0.30768 143 2PX 0.13203 0.22474 -0.03714 -0.03234 0.16493 144 2PY -0.07341 -0.02270 0.12404 -0.22459 0.08269 145 2PZ -0.25767 0.15969 0.00409 0.05270 -0.10610 146 3S -0.79162 -0.83132 -0.39437 -0.21746 -0.44250 147 3PX -0.59115 -0.35776 0.23487 0.06030 -0.24276 148 3PY 0.08346 -0.08092 -0.15644 0.37560 -0.17070 149 3PZ 0.46957 -0.26085 -0.17655 -0.21335 0.33918 150 4XX 0.09244 0.16883 0.10427 0.01681 0.10628 151 4YY 0.03940 -0.05049 0.11916 -0.10684 0.13143 152 4ZZ -0.01081 0.17090 -0.00233 0.10937 0.01010 153 4XY -0.01263 -0.04248 -0.01041 -0.01602 0.00912 154 4XZ 0.05944 -0.05682 -0.05379 0.01428 -0.11541 155 4YZ -0.04368 0.08441 0.00202 0.00745 -0.09347 156 20 C 1S 0.00000 -0.01401 0.00000 -0.05593 0.00000 157 2S 0.00007 -0.14840 0.00002 -0.93653 0.00004 158 2PX 0.00007 0.24144 -0.00001 -0.19702 0.00002 159 2PY 0.04377 -0.00001 -0.00452 0.00000 -0.03499 160 2PZ 0.00000 -0.10914 0.00001 -0.06739 0.00000 161 3S 0.00001 0.81859 -0.00008 1.91972 -0.00003 162 3PX -0.00008 0.08345 -0.00002 0.56484 -0.00003 163 3PY 0.39185 -0.00011 -0.42436 0.00005 0.18595 164 3PZ -0.00010 0.24053 -0.00003 0.45149 -0.00003 165 4XX -0.00002 -0.06407 0.00001 -0.03806 0.00000 166 4YY 0.00003 0.12418 -0.00001 -0.00037 0.00001 167 4ZZ 0.00000 -0.10800 0.00001 -0.08821 0.00000 168 4XY 0.10302 -0.00002 0.00686 0.00001 0.08795 169 4XZ 0.00001 0.16362 -0.00001 0.11310 0.00000 170 4YZ 0.00677 0.00001 0.07915 0.00000 0.04999 171 21 H 1S 0.00003 0.17140 -0.00001 -0.10939 0.00000 172 2S -0.00007 -0.28960 0.00001 -0.00534 -0.00001 173 22 H 1S 0.00002 -0.06617 0.00001 -0.24190 0.00001 174 2S 0.00006 -0.19857 0.00002 -0.60160 0.00003 175 23 O 1S -0.00940 0.02306 -0.01091 0.00354 -0.01065 176 2S -0.13879 0.31583 -0.25124 -0.03082 -0.30763 177 2PX -0.13201 0.22479 0.03712 -0.03238 -0.16492 178 2PY -0.07350 0.02272 0.12404 0.22458 0.08265 179 2PZ 0.25765 0.15955 -0.00411 0.05274 0.10610 180 3S 0.79122 -0.83163 0.39444 -0.21737 0.44243 181 3PX 0.59112 -0.35802 -0.23485 0.06042 0.24277 182 3PY 0.08371 0.08089 -0.15646 -0.37558 -0.17062 183 3PZ -0.46949 -0.26057 0.17659 -0.21347 -0.33918 184 4XX -0.09237 0.16885 -0.10429 0.01680 -0.10627 185 4YY -0.03938 -0.05048 -0.11915 -0.10684 -0.13141 186 4ZZ 0.01084 0.17090 0.00231 0.10937 -0.01010 187 4XY -0.01260 0.04248 -0.01042 0.01603 0.00913 188 4XZ -0.05946 -0.05680 0.05380 0.01428 0.11540 189 4YZ -0.04371 -0.08439 0.00202 -0.00747 -0.09347 116 117 118 119 120 V V V V V Eigenvalues -- 1.33020 1.37307 1.39220 1.48521 1.48891 1 1 C 1S -0.02351 -0.01430 0.03462 0.00859 -0.04603 2 2S -0.30137 -0.13401 0.64644 0.12888 -0.60428 3 2PX -0.04877 -0.01040 -0.16801 0.11766 0.00619 4 2PY -0.03308 0.12058 0.00803 0.12063 -0.07930 5 2PZ 0.01151 0.08771 -0.00395 -0.07856 -0.08648 6 3S 1.21142 0.87792 -1.62113 -0.02672 2.08112 7 3PX 0.16351 -0.08643 0.34375 -0.34205 -0.37251 8 3PY 0.08079 -0.87255 0.09125 -0.21342 0.64622 9 3PZ 0.16476 -0.83011 -0.42550 0.32546 0.90467 10 4XX -0.13192 0.07105 0.02910 0.07327 -0.12523 11 4YY -0.01572 -0.08153 0.01035 -0.00410 0.03191 12 4ZZ 0.11554 -0.00184 0.01694 -0.04003 0.04467 13 4XY -0.09475 0.00475 -0.03800 0.12337 0.12612 14 4XZ -0.03951 -0.05553 -0.04722 0.03074 0.00686 15 4YZ -0.19704 0.04254 0.02753 0.05237 -0.05839 16 2 C 1S 0.00507 0.00986 0.01215 -0.01549 0.01872 17 2S 0.06412 -0.00624 0.22441 -0.30066 0.24457 18 2PX 0.04344 -0.03674 0.08100 0.03894 -0.07002 19 2PY -0.02072 0.00006 -0.04598 -0.02589 -0.05133 20 2PZ -0.07397 0.07987 0.03591 0.01916 0.07459 21 3S -0.32288 -0.03996 -0.66220 1.06681 -0.90787 22 3PX -0.25800 -0.23458 0.41594 -0.78042 0.37737 23 3PY -0.00842 1.77347 -0.14001 -0.09172 0.07296 24 3PZ 0.00739 -0.43312 -0.06937 -0.07981 -0.69631 25 4XX 0.15447 0.16717 -0.13106 0.04207 0.02606 26 4YY -0.00809 -0.02508 0.03525 -0.01332 0.08433 27 4ZZ -0.14890 -0.10571 0.09732 -0.03742 -0.09243 28 4XY -0.10644 -0.00773 -0.06091 -0.10816 0.08855 29 4XZ 0.13203 -0.03067 0.05743 0.04556 -0.12938 30 4YZ -0.18972 -0.05543 0.08885 0.05187 -0.06813 31 3 H 1S -0.00607 -0.18133 0.09585 -0.07164 -0.03625 32 2S 0.14136 -0.44161 0.04718 -0.17504 -0.13590 33 4 C 1S 0.00507 -0.00986 0.01215 0.01548 0.01873 34 2S 0.06413 0.00624 0.22445 0.30044 0.24467 35 2PX 0.04343 0.03674 0.08100 -0.03890 -0.07003 36 2PY 0.02073 0.00007 0.04598 -0.02593 0.05132 37 2PZ -0.07396 -0.07989 0.03590 -0.01920 0.07459 38 3S -0.32294 0.03991 -0.66237 -1.06605 -0.90825 39 3PX -0.25796 0.23453 0.41593 0.78022 0.37769 40 3PY 0.00810 1.77344 0.14001 -0.09175 -0.07290 41 3PZ 0.00737 0.43320 -0.06941 0.08015 -0.69632 42 4XX 0.15450 -0.16715 -0.13106 -0.04208 0.02603 43 4YY -0.00811 0.02509 0.03526 0.01327 0.08433 44 4ZZ -0.14890 0.10568 0.09730 0.03746 -0.09240 45 4XY 0.10644 -0.00773 0.06091 -0.10811 -0.08859 46 4XZ 0.13202 0.03068 0.05745 -0.04552 -0.12941 47 4YZ 0.18973 -0.05541 -0.08885 0.05185 0.06816 48 5 H 1S -0.00609 0.18133 0.09585 0.07163 -0.03623 49 2S 0.14130 0.44163 0.04720 0.17507 -0.13583 50 6 H 1S -0.12964 -0.22682 0.20375 -0.00669 -0.11318 51 2S -0.05306 -0.33730 0.26310 -0.14148 0.04842 52 7 C 1S 0.02622 0.00140 -0.02749 0.00129 0.02363 53 2S 0.20715 0.04917 -0.24047 0.09403 0.14879 54 2PX -0.03449 -0.07917 -0.09247 -0.01159 0.01584 55 2PY 0.02552 0.01982 0.00396 0.00962 -0.00455 56 2PZ -0.05258 -0.04282 -0.07051 -0.01866 0.15394 57 3S -0.83006 0.36824 1.19137 -0.28592 -1.45254 58 3PX 0.00325 0.72380 0.11231 0.22993 -0.04754 59 3PY 0.23944 0.01611 -0.33224 0.10181 0.41036 60 3PZ 0.20053 -0.11407 -0.22569 0.03256 0.34549 61 4XX 0.11459 -0.00424 -0.04482 -0.00591 -0.02543 62 4YY 0.03052 0.00590 -0.02924 0.00581 0.01739 63 4ZZ -0.10852 0.01006 0.02032 -0.00334 0.00846 64 4XY 0.02548 0.00921 -0.00960 0.01892 -0.04832 65 4XZ 0.03735 -0.05086 -0.05076 -0.02369 -0.06502 66 4YZ 0.18546 0.01572 0.02144 -0.00975 -0.09177 67 8 H 1S 0.16537 0.14193 -0.08946 0.04444 0.12122 68 2S 0.04808 0.17014 -0.07693 0.12148 0.06093 69 9 H 1S 0.17531 -0.13050 -0.05694 0.00756 0.11145 70 2S 0.01142 -0.15079 -0.21666 -0.00981 0.15173 71 10 C 1S 0.02622 -0.00139 -0.02749 -0.00130 0.02363 72 2S 0.20714 -0.04907 -0.24047 -0.09409 0.14877 73 2PX -0.03450 0.07916 -0.09246 0.01159 0.01584 74 2PY -0.02552 0.01981 -0.00395 0.00961 0.00454 75 2PZ -0.05258 0.04282 -0.07051 0.01859 0.15395 76 3S -0.82994 -0.36857 1.19134 0.28659 -1.45248 77 3PX 0.00339 -0.72377 0.11229 -0.22991 -0.04763 78 3PY -0.23951 0.01603 0.33223 0.10201 -0.41036 79 3PZ 0.20045 0.11414 -0.22566 -0.03272 0.34547 80 4XX 0.11459 0.00426 -0.04482 0.00592 -0.02543 81 4YY 0.03054 -0.00589 -0.02923 -0.00582 0.01738 82 4ZZ -0.10855 -0.01007 0.02032 0.00334 0.00848 83 4XY -0.02548 0.00920 0.00960 0.01889 0.04833 84 4XZ 0.03735 0.05087 -0.05076 0.02372 -0.06501 85 4YZ -0.18545 0.01570 -0.02145 -0.00980 0.09175 86 11 H 1S 0.16539 -0.14190 -0.08947 -0.04450 0.12121 87 2S 0.04815 -0.17008 -0.07691 -0.12149 0.06088 88 12 H 1S 0.17529 0.13053 -0.05694 -0.00761 0.11146 89 2S 0.01140 0.15080 -0.21665 0.00974 0.15174 90 13 C 1S -0.00279 0.01581 0.00309 0.01408 0.00837 91 2S -0.05567 0.28936 0.08673 0.23285 0.17366 92 2PX 0.06072 -0.01328 -0.05215 -0.06932 -0.09096 93 2PY -0.03364 0.01318 -0.00901 0.01445 0.09322 94 2PZ -0.01715 0.04434 -0.01292 -0.00083 -0.12386 95 3S -0.27123 -0.53374 -0.12605 -1.01564 0.01039 96 3PX 0.01632 0.38525 -0.00603 0.58419 0.49947 97 3PY 0.18504 0.49066 0.03186 -0.94699 -0.55066 98 3PZ -0.06237 -0.05448 0.02050 -0.26711 -0.23687 99 4XX 0.11368 0.04491 -0.01318 -0.03219 -0.01619 100 4YY -0.00672 0.01591 0.00006 -0.01085 0.04295 101 4ZZ -0.11171 -0.03140 0.01516 0.05084 -0.03524 102 4XY -0.01473 0.03329 0.12100 0.02242 0.18489 103 4XZ 0.09161 -0.01998 -0.00002 -0.08572 -0.12400 104 4YZ 0.06989 0.00599 0.17672 -0.01858 0.37974 105 14 H 1S -0.00294 0.06815 0.04546 -0.17020 -0.21539 106 2S 0.04675 0.07348 0.02364 -0.30891 -0.31193 107 15 C 1S -0.02352 0.01429 0.03462 -0.00857 -0.04603 108 2S -0.30141 0.13393 0.64646 -0.12853 -0.60432 109 2PX -0.04877 0.01040 -0.16800 -0.11766 0.00613 110 2PY 0.03305 0.12059 -0.00804 0.12058 0.07935 111 2PZ 0.01152 -0.08770 -0.00396 0.07860 -0.08644 112 3S 1.21171 -0.87758 -1.62122 0.02549 2.08107 113 3PX 0.16351 0.08644 0.34375 0.34227 -0.37236 114 3PY -0.08062 -0.87266 -0.09116 -0.21309 -0.64634 115 3PZ 0.16458 0.83013 -0.42545 -0.32582 0.90451 116 4XX -0.13191 -0.07107 0.02909 -0.07322 -0.12527 117 4YY -0.01576 0.08152 0.01035 0.00409 0.03190 118 4ZZ 0.11556 0.00186 0.01694 0.04002 0.04471 119 4XY 0.09475 0.00475 0.03800 0.12343 -0.12606 120 4XZ -0.03952 0.05553 -0.04721 -0.03075 0.00683 121 4YZ 0.19702 0.04258 -0.02753 0.05235 0.05843 122 16 H 1S -0.12969 0.22679 0.20375 0.00677 -0.11318 123 2S -0.05314 0.33729 0.26309 0.14147 0.04848 124 17 C 1S -0.00279 -0.01581 0.00309 -0.01408 0.00836 125 2S -0.05559 -0.28937 0.08672 -0.23294 0.17353 126 2PX 0.06071 0.01329 -0.05215 0.06935 -0.09093 127 2PY 0.03364 0.01318 0.00901 0.01449 -0.09321 128 2PZ -0.01714 -0.04434 -0.01292 0.00088 -0.12386 129 3S -0.27145 0.53370 -0.12595 1.01572 0.01098 130 3PX 0.01645 -0.38525 -0.00608 -0.58443 0.49914 131 3PY -0.18512 0.49064 -0.03186 -0.94724 0.55023 132 3PZ -0.06243 0.05449 0.02051 0.26715 -0.23669 133 4XX 0.11369 -0.04489 -0.01317 0.03220 -0.01616 134 4YY -0.00671 -0.01591 0.00008 0.01083 0.04300 135 4ZZ -0.11172 0.03139 0.01513 -0.05082 -0.03532 136 4XY 0.01472 0.03331 -0.12100 0.02247 -0.18487 137 4XZ 0.09161 0.01999 -0.00002 0.08578 -0.12396 138 4YZ -0.06988 0.00600 -0.17672 -0.01843 -0.37975 139 18 H 1S -0.00293 -0.06816 0.04546 0.17030 -0.21531 140 2S 0.04675 -0.07348 0.02364 0.30905 -0.31178 141 19 O 1S 0.00323 0.01826 0.00800 -0.01339 -0.02293 142 2S -0.00564 0.25290 -0.02542 -0.15215 -0.29507 143 2PX -0.15177 -0.33703 -0.36426 0.05123 0.01962 144 2PY -0.02574 0.19480 0.09166 -0.04122 -0.04656 145 2PZ -0.16742 0.26164 0.06041 0.09349 0.08209 146 3S -0.14634 -0.80505 -0.34026 0.70574 1.07963 147 3PX 0.32701 1.14588 1.13861 0.06151 0.08879 148 3PY -0.00608 -0.79650 -0.49073 0.08233 0.25242 149 3PZ 0.38068 -0.92681 -0.39667 -0.43335 -0.21656 150 4XX -0.08732 0.06797 0.02588 -0.18654 -0.10154 151 4YY -0.01780 0.17930 -0.05958 -0.01678 -0.03737 152 4ZZ 0.11037 -0.03942 0.04395 0.07895 -0.10443 153 4XY -0.08235 -0.08078 -0.10290 0.26936 0.08056 154 4XZ -0.09744 0.04227 0.06770 0.04358 0.02492 155 4YZ -0.11393 0.05695 0.02282 0.21734 -0.02694 156 20 C 1S -0.00618 0.00000 -0.05684 0.00000 -0.01392 157 2S -0.18997 -0.00004 -0.86701 0.00002 -0.07635 158 2PX -0.00946 0.00000 0.00347 0.00002 -0.09805 159 2PY 0.00001 -0.24663 -0.00001 -0.04934 -0.00001 160 2PZ 0.01137 0.00000 -0.00954 0.00001 -0.00771 161 3S 0.35511 0.00010 3.33244 -0.00003 -0.09118 162 3PX -0.20184 0.00005 0.06626 -0.00011 0.37098 163 3PY 0.00004 -1.43268 -0.00003 -0.07969 -0.00001 164 3PZ -0.33876 0.00002 -0.51497 -0.00011 0.38665 165 4XX -0.13367 0.00000 -0.08177 0.00000 0.06433 166 4YY 0.03341 0.00000 0.07174 0.00001 -0.08706 167 4ZZ 0.07885 0.00000 0.01539 0.00000 -0.00564 168 4XY 0.00000 -0.13382 0.00000 -0.37364 -0.00008 169 4XZ 0.03236 0.00000 -0.04732 0.00001 -0.05189 170 4YZ -0.00001 0.17721 0.00001 -0.39233 -0.00008 171 21 H 1S -0.06761 0.00000 -0.35699 -0.00002 0.06226 172 2S -0.09453 0.00000 -0.45954 -0.00006 0.22572 173 22 H 1S 0.09216 -0.00001 -0.28899 0.00003 -0.09468 174 2S -0.04112 -0.00004 -0.25158 0.00005 -0.15875 175 23 O 1S 0.00323 -0.01826 0.00800 0.01341 -0.02292 176 2S -0.00565 -0.25288 -0.02544 0.15232 -0.29500 177 2PX -0.15179 0.33702 -0.36424 -0.05123 0.01959 178 2PY 0.02572 0.19482 -0.09165 -0.04123 0.04655 179 2PZ -0.16739 -0.26164 0.06041 -0.09354 0.08206 180 3S -0.14632 0.80495 -0.34023 -0.70638 1.07931 181 3PX 0.32711 -1.14587 1.13854 -0.06164 0.08877 182 3PY 0.00614 -0.79654 0.49072 0.08241 -0.25238 183 3PZ 0.38061 0.92678 -0.39664 0.43351 -0.21637 184 4XX -0.08732 -0.06796 0.02587 0.18659 -0.10145 185 4YY -0.01781 -0.17930 -0.05958 0.01683 -0.03737 186 4ZZ 0.11036 0.03943 0.04395 -0.07891 -0.10446 187 4XY 0.08236 -0.08077 0.10290 0.26940 -0.08045 188 4XZ -0.09743 -0.04229 0.06771 -0.04360 0.02490 189 4YZ 0.11392 0.05695 -0.02282 0.21733 0.02703 121 122 123 124 125 V V V V V Eigenvalues -- 1.53244 1.58332 1.60900 1.62662 1.63874 1 1 C 1S 0.02479 0.06380 -0.00145 -0.00182 -0.04100 2 2S 0.25594 0.69714 -0.14812 -0.23010 -0.45457 3 2PX 0.01909 0.03988 -0.00373 -0.03431 -0.06258 4 2PY -0.04104 0.00766 -0.03933 -0.05662 0.06714 5 2PZ 0.00837 -0.05241 -0.03039 -0.01276 -0.00162 6 3S -0.89423 -2.81452 -0.54903 -0.38548 1.76505 7 3PX -0.40154 0.81444 -0.31535 0.00112 0.29045 8 3PY 0.32000 -0.00997 -0.34994 -0.41238 -0.60028 9 3PZ -0.24269 0.61509 -0.61760 -0.08836 -0.06722 10 4XX 0.06055 -0.00952 -0.10572 0.22580 0.08622 11 4YY 0.03787 0.02312 -0.00924 -0.04345 -0.07220 12 4ZZ -0.07699 0.03997 0.10340 -0.19470 -0.03820 13 4XY 0.02741 -0.15288 -0.16099 -0.04458 -0.14690 14 4XZ 0.04535 -0.13974 -0.15999 0.04628 -0.13669 15 4YZ -0.00090 0.03043 -0.18702 0.26894 0.09673 16 2 C 1S 0.02076 -0.06969 -0.03399 -0.00462 0.03852 17 2S 0.36680 -0.82498 -0.34016 0.00227 0.65712 18 2PX -0.05892 0.03017 -0.03611 0.02783 0.08032 19 2PY -0.06479 0.04416 -0.05925 -0.01740 -0.08677 20 2PZ 0.19182 0.02979 0.07417 -0.11867 0.10711 21 3S -0.92271 3.39700 0.86535 -0.51845 -1.50815 22 3PX 0.57252 0.07300 1.06188 0.12757 0.00822 23 3PY -0.02989 0.97208 -0.26210 0.26231 -0.24868 24 3PZ -0.73189 0.37287 -0.92691 0.50310 -0.23949 25 4XX 0.13735 0.07082 -0.07263 -0.03288 0.00333 26 4YY 0.06348 -0.06006 0.04483 -0.00289 0.05005 27 4ZZ -0.20001 -0.05310 -0.03336 0.01621 -0.03310 28 4XY 0.10080 0.00758 0.15264 -0.04283 0.04888 29 4XZ 0.05021 -0.04642 0.00296 -0.02549 -0.00388 30 4YZ -0.17304 0.02560 0.14538 -0.02072 0.04015 31 3 H 1S 0.01448 -0.33313 -0.19270 0.09853 0.19479 32 2S -0.21495 -0.34828 -0.33411 0.22164 0.12195 33 4 C 1S 0.02076 -0.06969 0.03399 0.00461 0.03852 34 2S 0.36673 -0.82503 0.34023 -0.00234 0.65713 35 2PX -0.05892 0.03018 0.03609 -0.02784 0.08032 36 2PY 0.06479 -0.04416 -0.05923 -0.01737 0.08677 37 2PZ 0.19182 0.02978 -0.07416 0.11866 0.10712 38 3S -0.92251 3.39720 -0.86554 0.51877 -1.50822 39 3PX 0.57264 0.07294 -1.06172 -0.12748 0.00827 40 3PY 0.02997 -0.97204 -0.26215 0.26219 0.24867 41 3PZ -0.73197 0.37295 0.92685 -0.50304 -0.23953 42 4XX 0.13735 0.07082 0.07264 0.03291 0.00333 43 4YY 0.06347 -0.06006 -0.04484 0.00285 0.05005 44 4ZZ -0.20000 -0.05310 0.03335 -0.01620 -0.03311 45 4XY -0.10081 -0.00756 0.15264 -0.04281 -0.04889 46 4XZ 0.05019 -0.04642 -0.00294 0.02552 -0.00387 47 4YZ 0.17304 -0.02561 0.14537 -0.02074 -0.04014 48 5 H 1S 0.01445 -0.33312 0.19271 -0.09857 0.19479 49 2S -0.21497 -0.34826 0.33411 -0.22166 0.12194 50 6 H 1S 0.17010 0.31368 -0.03013 -0.03988 -0.29757 51 2S 0.20298 0.18934 -0.08430 -0.09511 -0.36686 52 7 C 1S -0.04699 -0.00602 -0.05357 -0.02036 0.01565 53 2S -0.68475 -0.01417 -0.70451 -0.30992 0.20737 54 2PX 0.07167 0.05421 -0.00945 0.16871 0.09873 55 2PY -0.11413 0.03489 0.02328 -0.05804 0.01239 56 2PZ 0.10789 -0.02145 0.04503 0.06555 0.03701 57 3S 1.48785 0.33398 2.69503 1.00532 -0.66858 58 3PX -0.11803 -0.16291 0.47223 -1.02111 -0.59410 59 3PY -0.17014 -0.16132 0.58860 0.20886 0.24938 60 3PZ -0.36433 -0.10245 -0.21059 -0.30676 0.04437 61 4XX 0.00013 -0.04105 0.01427 -0.02074 -0.09396 62 4YY -0.04114 -0.05772 0.02096 -0.03236 -0.01763 63 4ZZ -0.02415 0.10929 -0.06457 0.05047 0.11900 64 4XY 0.02639 0.12102 0.06031 0.04468 0.34919 65 4XZ 0.03827 0.19217 0.06467 0.14657 0.25488 66 4YZ -0.08911 -0.00336 0.12814 -0.10707 -0.08621 67 8 H 1S -0.16278 -0.03245 -0.12268 -0.25895 -0.04852 68 2S -0.27146 -0.05510 -0.00595 -0.30191 -0.12096 69 9 H 1S -0.18432 -0.08210 -0.31393 -0.00708 0.17533 70 2S -0.03831 0.00479 -0.24212 0.32381 0.32415 71 10 C 1S -0.04700 -0.00603 0.05356 0.02035 0.01565 72 2S -0.68491 -0.01423 0.70440 0.30982 0.20740 73 2PX 0.07167 0.05422 0.00946 -0.16869 0.09873 74 2PY 0.11413 -0.03489 0.02331 -0.05802 -0.01239 75 2PZ 0.10791 -0.02144 -0.04501 -0.06556 0.03701 76 3S 1.48843 0.33413 -2.69481 -1.00501 -0.66868 77 3PX -0.11806 -0.16304 -0.47224 1.02110 -0.59406 78 3PY 0.17003 0.16128 0.58857 0.20891 -0.24937 79 3PZ -0.36437 -0.10247 0.21056 0.30670 0.04436 80 4XX 0.00013 -0.04105 -0.01426 0.02075 -0.09395 81 4YY -0.04115 -0.05773 -0.02098 0.03237 -0.01765 82 4ZZ -0.02415 0.10929 0.06458 -0.05049 0.11902 83 4XY -0.02639 -0.12103 0.06034 0.04471 -0.34920 84 4XZ 0.03828 0.19217 -0.06468 -0.14656 0.25485 85 4YZ 0.08909 0.00336 0.12817 -0.10706 0.08620 86 11 H 1S -0.16284 -0.03249 0.12266 0.25893 -0.04851 87 2S -0.27149 -0.05514 0.00593 0.30187 -0.12094 88 12 H 1S -0.18437 -0.08210 0.31389 0.00703 0.17534 89 2S -0.03832 0.00482 0.24212 -0.32382 0.32415 90 13 C 1S 0.00756 -0.00324 -0.01476 -0.01656 -0.00160 91 2S 0.30222 0.00708 -0.30093 -0.27548 -0.30635 92 2PX -0.16144 -0.12752 0.11910 0.04502 0.16402 93 2PY 0.06757 -0.01352 0.04028 0.05791 -0.11940 94 2PZ 0.08336 -0.03525 0.03215 -0.11675 -0.13246 95 3S 0.15474 0.25096 1.57579 1.76130 -0.56652 96 3PX 0.37019 -0.24717 -0.92459 -1.04069 -0.34946 97 3PY -0.49367 0.01801 0.79646 1.15910 0.85692 98 3PZ -0.07331 0.05644 0.35794 0.67294 0.24016 99 4XX -0.10802 -0.07668 0.06816 -0.24418 -0.07411 100 4YY 0.05957 -0.00546 0.01693 0.03336 -0.01282 101 4ZZ 0.02653 0.08307 -0.08298 0.21931 0.10220 102 4XY 0.01162 0.18235 0.02667 -0.01145 -0.06179 103 4XZ -0.09617 0.09033 0.09457 -0.12513 -0.03474 104 4YZ -0.16890 0.17821 0.06146 -0.03665 0.04650 105 14 H 1S -0.06314 0.14051 0.14802 0.25818 0.18380 106 2S -0.26596 0.05906 0.32810 0.48056 0.40239 107 15 C 1S 0.02479 0.06380 0.00145 0.00183 -0.04100 108 2S 0.25588 0.69712 0.14815 0.23024 -0.45456 109 2PX 0.01908 0.03989 0.00374 0.03433 -0.06259 110 2PY 0.04105 -0.00765 -0.03933 -0.05661 -0.06714 111 2PZ 0.00837 -0.05243 0.03040 0.01276 -0.00162 112 3S -0.89430 -2.81450 0.54889 0.38491 1.76506 113 3PX -0.40158 0.81441 0.31528 -0.00107 0.29047 114 3PY -0.31990 0.00989 -0.34997 -0.41239 0.60030 115 3PZ -0.24283 0.61514 0.61755 0.08832 -0.06720 116 4XX 0.06054 -0.00950 0.10574 -0.22577 0.08621 117 4YY 0.03786 0.02312 0.00926 0.04341 -0.07218 118 4ZZ -0.07698 0.03994 -0.10344 0.19472 -0.03820 119 4XY -0.02739 0.15287 -0.16100 -0.04454 0.14692 120 4XZ 0.04534 -0.13971 0.15999 -0.04630 -0.13667 121 4YZ 0.00092 -0.03046 -0.18700 0.26893 -0.09672 122 16 H 1S 0.17009 0.31369 0.03014 0.03993 -0.29757 123 2S 0.20296 0.18935 0.08431 0.09516 -0.36686 124 17 C 1S 0.00756 -0.00323 0.01476 0.01656 -0.00161 125 2S 0.30214 0.00708 0.30099 0.27553 -0.30636 126 2PX -0.16141 -0.12753 -0.11914 -0.04506 0.16402 127 2PY -0.06758 0.01352 0.04027 0.05790 0.11942 128 2PZ 0.08336 -0.03526 -0.03213 0.11677 -0.13245 129 3S 0.15514 0.25090 -1.57578 -1.76127 -0.56647 130 3PX 0.36995 -0.24717 0.92463 1.04066 -0.34945 131 3PY 0.49344 -0.01797 0.79656 1.15918 -0.85698 132 3PZ -0.07316 0.05645 -0.35789 -0.67284 0.24009 133 4XX -0.10802 -0.07671 -0.06817 0.24415 -0.07410 134 4YY 0.05955 -0.00545 -0.01692 -0.03334 -0.01281 135 4ZZ 0.02655 0.08307 0.08297 -0.21931 0.10218 136 4XY -0.01161 -0.18235 0.02665 -0.01148 0.06179 137 4XZ -0.09617 0.09030 -0.09459 0.12515 -0.03473 138 4YZ 0.16889 -0.17822 0.06146 -0.03662 -0.04652 139 18 H 1S -0.06310 0.14050 -0.14802 -0.25815 0.18380 140 2S -0.26586 0.05906 -0.32814 -0.48056 0.40239 141 19 O 1S -0.01485 0.01746 0.02785 0.01624 -0.01706 142 2S -0.12353 0.20319 0.51176 0.42410 -0.17180 143 2PX -0.05339 0.08216 0.09571 0.07844 -0.02638 144 2PY 0.06409 -0.08204 0.06559 0.10121 0.01915 145 2PZ 0.05801 -0.15353 -0.01393 0.06731 0.08570 146 3S 0.57061 -0.82140 -1.46836 -0.88636 0.66982 147 3PX 0.52515 -0.73369 -0.50082 -0.07089 0.31270 148 3PY -0.17954 0.31048 -0.18274 -0.34040 -0.02443 149 3PZ -0.17584 0.64835 0.08349 -0.07546 -0.28155 150 4XX -0.24633 0.03468 0.15751 0.03686 -0.08357 151 4YY 0.09687 0.16983 0.12965 0.19631 -0.06425 152 4ZZ 0.01122 -0.04058 0.06961 0.04047 -0.01232 153 4XY 0.00862 0.03810 0.11084 0.05193 -0.01195 154 4XZ -0.16687 -0.10266 -0.13882 -0.17509 0.01732 155 4YZ -0.16595 -0.03836 0.17191 -0.01037 -0.04737 156 20 C 1S -0.02885 0.03343 0.00000 0.00001 -0.01565 157 2S -0.18784 0.30354 0.00001 0.00009 -0.11459 158 2PX 0.04608 0.00892 -0.00001 0.00000 -0.00575 159 2PY 0.00000 0.00000 -0.00080 -0.10598 0.00000 160 2PZ 0.05506 0.13304 0.00001 0.00001 -0.02826 161 3S 1.02702 -1.63331 -0.00009 -0.00040 0.53244 162 3PX 0.20955 -0.39446 0.00001 -0.00004 0.17252 163 3PY -0.00001 0.00000 -0.01407 -0.22955 0.00000 164 3PZ -0.32848 -0.30592 0.00003 0.00007 0.24489 165 4XX -0.09589 0.01816 0.00000 0.00000 -0.02914 166 4YY -0.02130 -0.06804 -0.00001 -0.00001 -0.01040 167 4ZZ 0.08230 0.02553 0.00001 0.00001 0.03840 168 4XY 0.00000 0.00002 -0.08551 0.00595 -0.00001 169 4XZ -0.17787 -0.08140 -0.00001 0.00001 0.00580 170 4YZ 0.00000 0.00002 -0.09894 0.05072 -0.00001 171 21 H 1S 0.00766 0.09776 0.00002 0.00004 0.00860 172 2S -0.09040 -0.00277 0.00002 0.00004 0.03413 173 22 H 1S -0.15058 0.23796 -0.00001 0.00002 -0.12959 174 2S 0.06930 0.37913 0.00000 0.00003 -0.24055 175 23 O 1S -0.01484 0.01746 -0.02786 -0.01625 -0.01706 176 2S -0.12349 0.20318 -0.51186 -0.42421 -0.17181 177 2PX -0.05338 0.08217 -0.09571 -0.07842 -0.02640 178 2PY -0.06410 0.08205 0.06559 0.10124 -0.01915 179 2PZ 0.05800 -0.15352 0.01394 -0.06731 0.08569 180 3S 0.57051 -0.82130 1.46872 0.88675 0.66980 181 3PX 0.52510 -0.73368 0.50086 0.07075 0.31271 182 3PY 0.17957 -0.31053 -0.18280 -0.34060 0.02444 183 3PZ -0.17581 0.64830 -0.08351 0.07551 -0.28152 184 4XX -0.24631 0.03466 -0.15758 -0.03691 -0.08357 185 4YY 0.09688 0.16983 -0.12967 -0.19634 -0.06425 186 4ZZ 0.01122 -0.04057 -0.06960 -0.04045 -0.01233 187 4XY -0.00864 -0.03813 0.11083 0.05193 0.01196 188 4XZ -0.16690 -0.10267 0.13881 0.17511 0.01733 189 4YZ 0.16594 0.03835 0.17195 -0.01034 0.04737 126 127 128 129 130 V V V V V Eigenvalues -- 1.67143 1.69920 1.71228 1.74330 1.76614 1 1 C 1S -0.00808 0.01194 -0.01341 0.00958 -0.02213 2 2S 0.03884 0.11115 -0.12221 0.08806 -0.07624 3 2PX -0.12345 0.04290 0.06683 0.00322 -0.05596 4 2PY -0.04250 -0.06073 0.08042 -0.01874 0.15492 5 2PZ -0.04435 0.13117 -0.10770 -0.06498 0.18122 6 3S 0.14846 -0.50800 0.61851 -0.22120 0.61712 7 3PX 0.11519 0.16479 -0.18872 -0.05126 -0.07490 8 3PY 0.46766 0.39512 -0.44722 0.32998 -0.96796 9 3PZ -0.04157 0.05548 0.32797 -0.49451 -0.05182 10 4XX -0.15826 -0.00511 -0.11704 -0.10035 0.12950 11 4YY 0.09021 0.04570 -0.05692 -0.01554 -0.05622 12 4ZZ 0.06084 -0.03504 0.17355 0.11618 -0.10567 13 4XY 0.17760 -0.10316 -0.07674 0.09413 0.03108 14 4XZ -0.04541 -0.02942 0.03243 0.19238 0.00573 15 4YZ -0.07861 -0.28569 0.10995 -0.13600 -0.11834 16 2 C 1S 0.00515 -0.00108 0.00757 -0.04825 0.00321 17 2S 0.06269 0.24188 0.05784 -0.47193 -0.16463 18 2PX 0.08484 0.06134 0.07120 -0.02724 -0.02069 19 2PY 0.11574 -0.19458 0.07985 -0.08865 0.09522 20 2PZ 0.09400 0.05832 -0.00056 -0.00126 -0.09603 21 3S 0.05237 0.16668 -0.36318 2.23692 0.07148 22 3PX -0.50351 -0.06143 0.01507 0.08376 -0.16671 23 3PY -0.02511 0.55286 -0.37464 -0.36869 -0.41424 24 3PZ -0.21118 -0.09322 -0.06722 -0.02504 0.39040 25 4XX -0.09898 0.02065 -0.04944 -0.13480 0.04591 26 4YY 0.20033 -0.07528 0.09361 0.01877 -0.03156 27 4ZZ -0.10184 0.02780 -0.05919 0.09309 -0.00123 28 4XY 0.05220 0.21070 0.20383 -0.22635 -0.08196 29 4XZ -0.21503 0.00546 -0.03302 -0.01704 0.08091 30 4YZ -0.03415 0.24270 -0.17567 0.19170 -0.10081 31 3 H 1S -0.00690 0.02792 0.01436 -0.21232 0.05339 32 2S -0.13169 -0.12118 0.06316 -0.17245 0.18127 33 4 C 1S 0.00515 -0.00109 0.00756 0.04825 0.00322 34 2S 0.06262 0.24182 0.05775 0.47201 -0.16454 35 2PX 0.08483 0.06133 0.07120 0.02731 -0.02068 36 2PY -0.11575 0.19459 -0.07984 -0.08866 -0.09524 37 2PZ 0.09401 0.05834 -0.00055 0.00131 -0.09604 38 3S 0.05273 0.16687 -0.36267 -2.23682 0.07110 39 3PX -0.50359 -0.06135 0.01494 -0.08384 -0.16678 40 3PY 0.02511 -0.55283 0.37469 -0.36879 0.41408 41 3PZ -0.21113 -0.09332 -0.06724 0.02487 0.39062 42 4XX -0.09899 0.02064 -0.04945 0.13477 0.04596 43 4YY 0.20033 -0.07526 0.09359 -0.01871 -0.03157 44 4ZZ -0.10182 0.02778 -0.05916 -0.09312 -0.00125 45 4XY -0.05216 -0.21070 -0.20379 -0.22637 0.08189 46 4XZ -0.21502 0.00544 -0.03305 0.01696 0.08093 47 4YZ 0.03416 -0.24273 0.17566 0.19174 0.10086 48 5 H 1S -0.00692 0.02789 0.01431 0.21229 0.05345 49 2S -0.13174 -0.12122 0.06310 0.17236 0.18135 50 6 H 1S 0.04324 0.11249 -0.11675 0.13026 -0.21867 51 2S 0.16643 0.19171 -0.22139 0.13651 -0.44994 52 7 C 1S 0.00374 -0.01294 0.00709 -0.05496 0.02620 53 2S -0.08098 -0.30642 -0.08913 -0.65051 0.36104 54 2PX 0.00025 -0.01994 -0.05482 0.05459 -0.01047 55 2PY 0.00510 -0.16768 0.04650 0.05849 -0.11480 56 2PZ 0.03433 0.05633 0.19569 0.04870 -0.13347 57 3S 0.02619 0.34524 -0.31556 2.32074 -0.75403 58 3PX -0.12415 -0.02903 0.21032 -0.55547 0.10774 59 3PY -0.08043 0.13029 0.22387 0.30984 0.40041 60 3PZ -0.01470 -0.08881 -0.15636 -0.30678 0.22603 61 4XX 0.01861 0.03186 -0.09766 0.01734 -0.14447 62 4YY 0.05143 0.10583 -0.16884 0.02957 0.25863 63 4ZZ -0.06307 -0.12136 0.28387 -0.07863 -0.09835 64 4XY 0.15457 0.06309 -0.05939 -0.05629 -0.04643 65 4XZ 0.12714 0.04610 -0.07129 -0.02085 -0.04764 66 4YZ 0.13723 -0.20378 -0.18095 0.11554 -0.33158 67 8 H 1S -0.04466 -0.12012 0.02872 -0.27078 0.08716 68 2S -0.01715 0.02469 0.21426 -0.35541 0.16121 69 9 H 1S 0.06145 -0.07453 -0.01825 -0.05758 0.06104 70 2S 0.01011 -0.00771 0.01424 0.03047 0.03949 71 10 C 1S 0.00373 -0.01294 0.00708 0.05495 0.02620 72 2S -0.08100 -0.30649 -0.08923 0.65033 0.36106 73 2PX 0.00022 -0.01993 -0.05483 -0.05459 -0.01050 74 2PY -0.00512 0.16768 -0.04652 0.05848 0.11481 75 2PZ 0.03432 0.05635 0.19568 -0.04862 -0.13347 76 3S 0.02629 0.34547 -0.31518 -2.32044 -0.75412 77 3PX -0.12405 -0.02908 0.21038 0.55539 0.10796 78 3PY 0.08042 -0.13032 -0.22392 0.30987 -0.40044 79 3PZ -0.01468 -0.08885 -0.15640 0.30665 0.22604 80 4XX 0.01861 0.03186 -0.09766 -0.01733 -0.14447 81 4YY 0.05145 0.10580 -0.16885 -0.02966 0.25860 82 4ZZ -0.06310 -0.12133 0.28388 0.07871 -0.09831 83 4XY -0.15456 -0.06310 0.05941 -0.05633 0.04643 84 4XZ 0.12709 0.04610 -0.07131 0.02086 -0.04767 85 4YZ -0.13724 0.20379 0.18089 0.11551 0.33162 86 11 H 1S -0.04465 -0.12014 0.02870 0.27072 0.08719 87 2S -0.01715 0.02465 0.21424 0.35539 0.16130 88 12 H 1S 0.06146 -0.07454 -0.01828 0.05756 0.06102 89 2S 0.01005 -0.00770 0.01419 -0.03046 0.03942 90 13 C 1S -0.00257 -0.00020 0.00299 0.00001 -0.00169 91 2S -0.14284 -0.02487 0.18677 0.01355 -0.20995 92 2PX 0.12270 0.04830 -0.07550 -0.04246 0.01709 93 2PY 0.07958 0.03802 -0.06464 -0.06434 -0.00552 94 2PZ -0.02161 0.03804 0.09812 0.01523 -0.03367 95 3S 0.24170 0.11164 -0.20928 -0.51127 0.08619 96 3PX 0.08687 0.00929 -0.02931 0.36375 -0.40775 97 3PY -0.32732 -0.20316 0.19079 -0.43196 0.39007 98 3PZ -0.09762 -0.16159 -0.13228 -0.09680 0.23826 99 4XX 0.14422 0.29575 0.08076 -0.05883 -0.02148 100 4YY -0.06800 -0.01888 0.06293 -0.04209 -0.05048 101 4ZZ -0.04545 -0.27178 -0.15335 0.08845 0.08161 102 4XY -0.11375 0.00529 -0.02243 -0.03913 0.17314 103 4XZ -0.10018 0.15680 0.30311 -0.03241 -0.02057 104 4YZ -0.05356 0.00596 0.00905 0.05190 -0.00447 105 14 H 1S -0.22167 -0.08173 0.09551 -0.10466 0.24946 106 2S -0.13446 -0.08323 0.06479 -0.18058 0.19283 107 15 C 1S -0.00808 0.01194 -0.01341 -0.00957 -0.02213 108 2S 0.03892 0.11114 -0.12219 -0.08798 -0.07626 109 2PX -0.12345 0.04289 0.06685 -0.00326 -0.05594 110 2PY 0.04248 0.06073 -0.08041 -0.01872 -0.15493 111 2PZ -0.04437 0.13117 -0.10771 0.06494 0.18120 112 3S 0.14857 -0.50807 0.61854 0.22090 0.61740 113 3PX 0.11517 0.16478 -0.18877 0.05136 -0.07493 114 3PY -0.46776 -0.39509 0.44712 0.32981 0.96788 115 3PZ -0.04162 0.05540 0.32792 0.49458 -0.05172 116 4XX -0.15829 -0.00512 -0.11706 0.10028 0.12951 117 4YY 0.09020 0.04566 -0.05690 0.01558 -0.05623 118 4ZZ 0.06089 -0.03501 0.17354 -0.11614 -0.10569 119 4XY -0.17766 0.10317 0.07671 0.09411 -0.03111 120 4XZ -0.04539 -0.02941 0.03246 -0.19241 0.00569 121 4YZ 0.07866 0.28570 -0.10993 -0.13601 0.11834 122 16 H 1S 0.04326 0.11249 -0.11673 -0.13021 -0.21869 123 2S 0.16646 0.19171 -0.22136 -0.13643 -0.44993 124 17 C 1S -0.00257 -0.00020 0.00300 -0.00001 -0.00168 125 2S -0.14275 -0.02491 0.18684 -0.01353 -0.20984 126 2PX 0.12267 0.04830 -0.07552 0.04247 0.01708 127 2PY -0.07955 -0.03803 0.06464 -0.06435 0.00553 128 2PZ -0.02159 0.03803 0.09813 -0.01521 -0.03367 129 3S 0.24111 0.11186 -0.20966 0.51131 0.08558 130 3PX 0.08725 0.00917 -0.02909 -0.36373 -0.40740 131 3PY 0.32774 0.20305 -0.19054 -0.43188 -0.38980 132 3PZ -0.09778 -0.16151 -0.13239 0.09670 0.23806 133 4XX 0.14425 0.29573 0.08077 0.05892 -0.02145 134 4YY -0.06802 -0.01887 0.06292 0.04207 -0.05049 135 4ZZ -0.04546 -0.27177 -0.15335 -0.08853 0.08158 136 4XY 0.11377 -0.00530 0.02241 -0.03913 -0.17315 137 4XZ -0.10018 0.15680 0.30311 0.03245 -0.02061 138 4YZ 0.05355 -0.00594 -0.00903 0.05195 0.00446 139 18 H 1S -0.22176 -0.08171 0.09546 0.10463 0.24940 140 2S -0.13464 -0.08319 0.06470 0.18054 0.19272 141 19 O 1S 0.03841 -0.00952 0.00852 0.00466 0.03424 142 2S 0.54843 -0.07293 0.24712 -0.07798 0.50068 143 2PX -0.04158 0.03062 0.02663 -0.06248 -0.00674 144 2PY 0.07899 -0.02471 0.06965 -0.08914 0.03938 145 2PZ -0.05529 -0.01550 0.00620 0.09214 -0.01351 146 3S -1.85075 0.28640 -0.60751 0.16128 -1.69267 147 3PX 0.14592 -0.12758 0.26986 0.46627 0.10197 148 3PY -0.61565 0.23991 -0.37688 0.00161 -0.57969 149 3PZ 0.05538 0.06667 -0.20996 -0.31498 -0.10291 150 4XX 0.25001 0.03037 0.05060 -0.16053 0.09457 151 4YY 0.23803 -0.01268 0.02200 0.28741 0.18159 152 4ZZ -0.10097 -0.08512 0.07448 -0.13192 0.06040 153 4XY 0.01752 -0.00056 -0.04512 0.08937 0.04160 154 4XZ -0.06139 0.08137 -0.06241 0.07769 -0.15948 155 4YZ 0.12498 -0.05388 0.10397 -0.15933 0.08203 156 20 C 1S -0.03250 0.00026 -0.01610 0.00000 -0.02645 157 2S -0.44323 0.11410 -0.17802 0.00006 -0.49095 158 2PX 0.05837 0.03866 0.08620 0.00001 -0.01165 159 2PY 0.00001 0.00001 0.00001 -0.13666 -0.00001 160 2PZ -0.03687 0.02619 -0.08867 0.00000 -0.07861 161 3S 2.19385 -0.50933 1.30373 -0.00022 2.12198 162 3PX 0.26619 -0.07348 0.01508 -0.00005 0.27428 163 3PY 0.00004 0.00002 0.00004 -0.44917 -0.00003 164 3PZ -0.52965 0.24586 -0.18300 0.00003 -0.47763 165 4XX 0.01950 -0.02740 -0.10728 -0.00001 0.06201 166 4YY 0.07328 -0.05080 0.22696 0.00000 0.13476 167 4ZZ -0.10043 0.06001 -0.12583 0.00001 -0.15168 168 4XY 0.00000 -0.00001 -0.00001 0.06915 0.00000 169 4XZ -0.12533 0.02143 0.10769 0.00000 -0.04693 170 4YZ -0.00001 -0.00001 -0.00002 0.23097 0.00002 171 21 H 1S -0.18021 0.08949 -0.09807 0.00003 -0.25390 172 2S -0.27361 0.03970 -0.20133 0.00000 -0.20003 173 22 H 1S -0.06416 -0.03967 0.00398 0.00002 0.01655 174 2S -0.12929 -0.06289 -0.16082 0.00001 -0.20822 175 23 O 1S 0.03840 -0.00952 0.00852 -0.00467 0.03424 176 2S 0.54832 -0.07290 0.24705 0.07793 0.50067 177 2PX -0.04161 0.03062 0.02662 0.06250 -0.00674 178 2PY -0.07896 0.02472 -0.06964 -0.08913 -0.03942 179 2PZ -0.05529 -0.01549 0.00622 -0.09216 -0.01352 180 3S -1.85050 0.28631 -0.60729 -0.16105 -1.69259 181 3PX 0.14604 -0.12756 0.26998 -0.46631 0.10192 182 3PY 0.61561 -0.23991 0.37687 0.00150 0.57972 183 3PZ 0.05533 0.06664 -0.21003 0.31505 -0.10286 184 4XX 0.24998 0.03036 0.05056 0.16053 0.09462 185 4YY 0.23803 -0.01265 0.02202 -0.28743 0.18150 186 4ZZ -0.10101 -0.08512 0.07446 0.13190 0.06042 187 4XY -0.01751 0.00055 0.04513 0.08939 -0.04157 188 4XZ -0.06132 0.08136 -0.06239 -0.07765 -0.15950 189 4YZ -0.12495 0.05390 -0.10393 -0.15935 -0.08208 131 132 133 134 135 V V V V V Eigenvalues -- 1.77145 1.78117 1.83546 1.83723 1.87127 1 1 C 1S -0.00740 -0.01891 -0.03001 0.01362 -0.02108 2 2S -0.09750 -0.01809 -0.04461 0.17371 -0.25959 3 2PX 0.20881 -0.17163 0.19868 -0.07683 0.00366 4 2PY -0.03484 0.02181 0.08546 0.12662 0.00556 5 2PZ 0.00666 -0.08241 -0.06065 0.03851 -0.08512 6 3S 0.44535 0.61188 0.65507 -1.13028 0.96439 7 3PX -0.22978 0.47325 -0.31191 -0.19381 -0.26516 8 3PY 0.40911 0.24406 -0.00881 -1.07205 0.14189 9 3PZ -0.01715 0.09417 0.14383 0.59404 0.04603 10 4XX -0.02923 -0.18162 -0.01745 -0.07480 -0.10646 11 4YY 0.02968 -0.01766 0.05574 -0.10804 0.00743 12 4ZZ 0.02078 0.17387 -0.05840 0.19441 0.10582 13 4XY -0.13192 0.24899 -0.10706 -0.28123 -0.06774 14 4XZ 0.19899 0.06242 0.14266 0.04904 -0.03499 15 4YZ -0.06165 0.05935 0.04465 0.16044 -0.02566 16 2 C 1S -0.00515 0.03749 0.02283 -0.02822 0.00424 17 2S -0.13887 0.24193 -0.00276 -0.32042 0.46239 18 2PX -0.13196 -0.12143 -0.22144 -0.05335 0.03481 19 2PY -0.13534 0.02730 0.10119 -0.03410 -0.23720 20 2PZ -0.05654 -0.06427 0.05755 0.08273 0.04755 21 3S -0.13207 -1.66875 -0.14595 0.68642 -0.55514 22 3PX 0.25509 1.32134 0.15944 0.42506 -0.37774 23 3PY 0.02164 0.19977 -0.06069 -0.42262 0.31972 24 3PZ -0.12383 0.42797 -0.12712 -0.87845 -0.29834 25 4XX 0.16408 0.04703 -0.14355 -0.02849 0.22394 26 4YY -0.26594 -0.03942 0.29797 0.02122 -0.29730 27 4ZZ 0.08349 0.00911 -0.11982 -0.02543 -0.00412 28 4XY 0.26187 -0.03255 -0.12659 -0.11298 -0.29644 29 4XZ -0.01142 0.34070 0.21962 -0.03351 -0.11822 30 4YZ 0.01995 -0.08703 0.12587 0.07413 0.11907 31 3 H 1S -0.03207 0.23247 0.11248 -0.16055 0.03895 32 2S -0.06441 0.28939 -0.06905 -0.37769 -0.08966 33 4 C 1S -0.00514 -0.03750 0.02291 0.02815 0.00423 34 2S -0.13879 -0.24197 -0.00181 0.32049 0.46233 35 2PX -0.13195 0.12145 -0.22125 0.05403 0.03484 36 2PY 0.13532 0.02727 -0.10131 -0.03374 0.23719 37 2PZ -0.05652 0.06426 0.05729 -0.08289 0.04756 38 3S -0.13245 1.66878 -0.14790 -0.68605 -0.55497 39 3PX 0.25495 -1.32131 0.15796 -0.42549 -0.37780 40 3PY -0.02173 0.19984 0.05941 -0.42295 -0.31970 41 3PZ -0.12392 -0.42787 -0.12433 0.87877 -0.29843 42 4XX 0.16411 -0.04706 -0.14345 0.02895 0.22393 43 4YY -0.26595 0.03944 0.29792 -0.02219 -0.29728 44 4ZZ 0.08347 -0.00910 -0.11977 0.02582 -0.00414 45 4XY -0.26189 -0.03255 0.12620 -0.11339 0.29644 46 4XZ -0.01144 -0.34071 0.21968 0.03281 -0.11829 47 4YZ -0.01992 -0.08702 -0.12560 0.07447 -0.11907 48 5 H 1S -0.03206 -0.23247 0.11297 0.16021 0.03890 49 2S -0.06442 -0.28936 -0.06787 0.37788 -0.08971 50 6 H 1S 0.02635 0.02099 -0.11560 -0.04341 -0.07588 51 2S 0.12465 0.05212 -0.04221 -0.34441 -0.08302 52 7 C 1S 0.00576 0.02510 0.00823 0.08459 0.00077 53 2S 0.06735 0.02999 0.00422 0.77001 -0.02974 54 2PX -0.00975 0.05246 -0.05559 0.02363 -0.02718 55 2PY -0.01636 0.01069 -0.01373 -0.02331 0.05943 56 2PZ -0.03102 0.09597 -0.00412 -0.02312 0.10238 57 3S -0.25820 -0.63245 -0.24013 -2.65581 -0.19532 58 3PX 0.11560 -0.81094 0.22929 -0.29529 0.04613 59 3PY 0.00924 -0.13698 0.07618 -0.47564 0.02964 60 3PZ 0.12032 -0.05616 0.13277 0.17826 -0.01933 61 4XX -0.02202 -0.04065 -0.03161 -0.12472 -0.00924 62 4YY 0.10292 -0.01919 0.10422 -0.05214 -0.12223 63 4ZZ -0.09899 0.08435 -0.07098 0.22065 0.13763 64 4XY 0.02144 -0.05993 -0.01250 -0.00786 -0.03116 65 4XZ 0.09164 -0.01491 0.00527 -0.00428 -0.11659 66 4YZ 0.09161 0.02390 0.01873 -0.03926 -0.04084 67 8 H 1S 0.08083 -0.07223 0.08370 0.23731 -0.02167 68 2S 0.05872 -0.17240 0.03068 0.02188 0.01474 69 9 H 1S 0.01600 0.22648 0.01233 0.30485 0.02594 70 2S -0.03373 0.22731 -0.10329 0.24811 0.02726 71 10 C 1S 0.00577 -0.02510 0.00797 -0.08462 0.00077 72 2S 0.06754 -0.02996 0.00185 -0.77003 -0.02966 73 2PX -0.00977 -0.05245 -0.05568 -0.02346 -0.02718 74 2PY 0.01637 0.01070 0.01366 -0.02339 -0.05944 75 2PZ -0.03104 -0.09600 -0.00406 0.02314 0.10233 76 3S -0.25882 0.63247 -0.23186 2.65659 -0.19532 77 3PX 0.11569 0.81091 0.23036 0.29458 0.04608 78 3PY -0.00915 -0.13696 -0.07768 -0.47531 -0.02960 79 3PZ 0.12041 0.05615 0.13222 -0.17870 -0.01932 80 4XX -0.02203 0.04065 -0.03123 0.12485 -0.00923 81 4YY 0.10292 0.01920 0.10439 0.05176 -0.12222 82 4ZZ -0.09899 -0.08437 -0.07167 -0.22041 0.13761 83 4XY -0.02146 -0.05995 0.01247 -0.00791 0.03120 84 4XZ 0.09163 0.01493 0.00528 0.00426 -0.11662 85 4YZ -0.09156 0.02391 -0.01884 -0.03922 0.04082 86 11 H 1S 0.08089 0.07222 0.08299 -0.23759 -0.02169 87 2S 0.05878 0.17240 0.03065 -0.02199 0.01471 88 12 H 1S 0.01604 -0.22648 0.01137 -0.30490 0.02595 89 2S -0.03373 -0.22730 -0.10410 -0.24780 0.02729 90 13 C 1S 0.00420 -0.00752 0.00539 -0.04942 -0.00914 91 2S 0.25901 -0.28128 0.16706 -0.48056 -0.01176 92 2PX -0.05915 0.05818 -0.03058 0.02684 -0.02372 93 2PY -0.02823 -0.04735 -0.03845 0.14389 -0.03811 94 2PZ -0.02684 -0.03442 0.01270 0.01718 0.06249 95 3S -0.23305 0.51278 -0.12243 3.76220 -0.00490 96 3PX 0.44499 -0.08369 0.24914 -2.18054 0.06421 97 3PY -0.18494 0.33380 -0.03594 1.74012 0.05222 98 3PZ -0.09536 -0.04278 -0.13546 0.93128 -0.10110 99 4XX -0.23533 0.00833 -0.07660 -0.06219 -0.08456 100 4YY 0.06184 -0.03547 0.08627 0.08685 0.09017 101 4ZZ 0.17691 0.02467 -0.00745 0.02475 -0.06974 102 4XY -0.20108 -0.04645 -0.18600 -0.00876 -0.03911 103 4XZ -0.07005 0.00694 0.16670 0.29503 0.08307 104 4YZ 0.13122 0.04631 0.15012 0.00792 -0.08976 105 14 H 1S -0.22111 -0.04202 -0.12871 0.41388 0.04592 106 2S -0.10718 0.02109 -0.06054 0.74436 -0.06069 107 15 C 1S -0.00740 0.01891 -0.03005 -0.01353 -0.02107 108 2S -0.09749 0.01813 -0.04512 -0.17362 -0.25951 109 2PX 0.20881 0.17160 0.19893 0.07624 0.00368 110 2PY 0.03483 0.02181 -0.08507 0.12692 -0.00558 111 2PZ 0.00669 0.08243 -0.06078 -0.03833 -0.08508 112 3S 0.44529 -0.61205 0.65852 1.12827 0.96406 113 3PX -0.22977 -0.47318 -0.31141 0.19477 -0.26526 114 3PY -0.40896 0.24411 0.00552 -1.07218 -0.14166 115 3PZ -0.01705 -0.09419 0.14200 -0.59455 0.04595 116 4XX -0.02921 0.18164 -0.01720 0.07486 -0.10642 117 4YY 0.02967 0.01766 0.05608 0.10784 0.00741 118 4ZZ 0.02077 -0.17388 -0.05902 -0.19420 0.10580 119 4XY 0.13192 0.24896 0.10621 -0.28156 0.06778 120 4XZ 0.19898 -0.06242 0.14251 -0.04949 -0.03494 121 4YZ 0.06162 0.05937 -0.04414 0.16058 0.02567 122 16 H 1S 0.02632 -0.02098 -0.11547 0.04380 -0.07589 123 2S 0.12460 -0.05212 -0.04116 0.34459 -0.08309 124 17 C 1S 0.00420 0.00752 0.00554 0.04941 -0.00914 125 2S 0.25900 0.28124 0.16861 0.48006 -0.01180 126 2PX -0.05915 -0.05816 -0.03068 -0.02675 -0.02373 127 2PY 0.02821 -0.04737 0.03888 0.14377 0.03809 128 2PZ -0.02684 0.03440 0.01266 -0.01720 0.06249 129 3S -0.23283 -0.51275 -0.13422 -3.76181 -0.00446 130 3PX 0.44486 0.08363 0.25594 2.17980 0.06398 131 3PY 0.18483 0.33379 0.04144 1.74016 -0.05238 132 3PZ -0.09529 0.04285 -0.13835 -0.93076 -0.10095 133 4XX -0.23532 -0.00832 -0.07641 0.06243 -0.08457 134 4YY 0.06187 0.03544 0.08603 -0.08710 0.09016 135 4ZZ 0.17687 -0.02465 -0.00756 -0.02475 -0.06972 136 4XY 0.20107 -0.04647 0.18595 -0.00930 0.03911 137 4XZ -0.07002 -0.00699 0.16581 -0.29556 0.08311 138 4YZ -0.13121 0.04632 -0.15008 0.00836 0.08978 139 18 H 1S -0.22108 0.04203 -0.12999 -0.41352 0.04596 140 2S -0.10713 -0.02107 -0.06287 -0.74420 -0.06061 141 19 O 1S 0.02083 0.03415 0.00428 0.01063 0.03579 142 2S 0.22272 0.34658 0.31539 0.09763 0.20778 143 2PX -0.10473 -0.09723 0.15872 0.02109 -0.14719 144 2PY 0.05130 0.00920 0.02302 -0.09379 -0.05924 145 2PZ 0.04256 -0.07787 0.00393 -0.02480 0.05816 146 3S -0.77868 -1.43265 -0.73168 -0.50211 -1.05355 147 3PX 0.45802 -0.20594 -0.32974 -0.15908 0.06229 148 3PY -0.41862 -0.20103 -0.13477 0.14907 -0.18469 149 3PZ -0.26870 0.39706 -0.07914 -0.00813 -0.02632 150 4XX 0.08976 0.32935 0.03034 -0.00851 0.20012 151 4YY 0.05045 0.11129 0.17659 0.12948 0.13992 152 4ZZ 0.02688 -0.17420 -0.03036 -0.02559 -0.14584 153 4XY 0.03490 0.10593 -0.01285 0.08427 0.16706 154 4XZ -0.02084 0.04321 0.04090 0.11299 -0.08658 155 4YZ 0.10911 0.21133 -0.08398 -0.02635 -0.03246 156 20 C 1S -0.03498 0.00000 -0.02559 0.00004 -0.03809 157 2S -0.29121 0.00003 -0.42598 0.00067 -0.38913 158 2PX 0.11335 0.00000 -0.13490 0.00021 -0.04644 159 2PY -0.00001 -0.03659 -0.00004 -0.02503 -0.00001 160 2PZ -0.10599 -0.00001 0.04108 -0.00006 -0.02749 161 3S 1.92983 -0.00009 1.02424 -0.00166 1.44551 162 3PX 0.01491 -0.00003 0.82529 -0.00126 0.56755 163 3PY -0.00002 -0.03696 -0.00011 -0.06224 0.00001 164 3PZ -0.36730 0.00002 0.10369 -0.00013 -0.21475 165 4XX -0.06590 -0.00002 0.21202 -0.00033 0.20563 166 4YY 0.21552 0.00002 -0.29269 0.00044 -0.15330 167 4ZZ -0.13865 -0.00001 0.10118 -0.00014 -0.01665 168 4XY 0.00000 0.04355 -0.00007 -0.05714 0.00002 169 4XZ 0.10687 0.00001 -0.21977 0.00034 -0.20563 170 4YZ 0.00002 0.07484 -0.00005 -0.04217 0.00000 171 21 H 1S -0.21486 0.00001 -0.03334 0.00007 -0.15195 172 2S -0.29721 0.00000 0.22243 -0.00033 0.05349 173 22 H 1S -0.04448 0.00002 -0.26202 0.00038 -0.14324 174 2S -0.12019 0.00000 -0.16413 0.00026 -0.11491 175 23 O 1S 0.02083 -0.03415 0.00424 -0.01065 0.03579 176 2S 0.22271 -0.34663 0.31506 -0.09867 0.20779 177 2PX -0.10473 0.09722 0.15867 -0.02159 -0.14716 178 2PY -0.05132 0.00919 -0.02333 -0.09371 0.05923 179 2PZ 0.04256 0.07787 0.00402 0.02479 0.05815 180 3S -0.77864 1.43281 -0.72993 0.50456 -1.05352 181 3PX 0.45797 0.20598 -0.32924 0.16010 0.06225 182 3PY 0.41864 -0.20102 0.13521 0.14859 0.18470 183 3PZ -0.26869 -0.39707 -0.07915 0.00837 -0.02635 184 4XX 0.08977 -0.32937 0.03036 0.00840 0.20012 185 4YY 0.05039 -0.11132 0.17614 -0.13003 0.13989 186 4ZZ 0.02691 0.17421 -0.03025 0.02567 -0.14583 187 4XY -0.03487 0.10594 0.01313 0.08423 -0.16704 188 4XZ -0.02085 -0.04323 0.04054 -0.11310 -0.08657 189 4YZ -0.10912 0.21132 0.08391 -0.02658 0.03245 136 137 138 139 140 V V V V V Eigenvalues -- 1.90599 1.92546 1.93274 1.99707 2.01135 1 1 C 1S 0.00054 0.01682 -0.01644 -0.05013 0.00720 2 2S -0.06778 -0.29607 -0.20302 -0.79863 0.21825 3 2PX -0.04202 0.05287 0.07937 0.13511 -0.04858 4 2PY -0.05552 -0.10312 -0.06491 -0.14606 0.04585 5 2PZ -0.17192 0.07687 0.16454 -0.00931 0.02427 6 3S 0.35277 0.19007 0.63035 2.54336 -0.55819 7 3PX -0.02842 -0.09874 0.03627 0.00759 0.10385 8 3PY 0.43565 0.28414 0.90852 0.19739 0.33802 9 3PZ 0.50495 -0.03255 0.13791 0.09902 -0.23183 10 4XX -0.08765 0.23990 0.19017 -0.19456 0.09653 11 4YY 0.03004 -0.01307 -0.05684 0.37278 -0.24411 12 4ZZ 0.05847 -0.16302 -0.15135 -0.09400 0.09332 13 4XY -0.01843 0.03236 -0.07717 0.00997 -0.03017 14 4XZ -0.37097 0.06019 -0.08686 0.09397 0.02295 15 4YZ 0.16773 0.05381 -0.14785 0.04965 -0.02625 16 2 C 1S 0.02506 0.00722 0.04701 0.00723 -0.03175 17 2S -0.03598 0.05062 0.87779 0.31074 -0.06756 18 2PX -0.14126 -0.05049 0.08224 0.00558 -0.05421 19 2PY -0.05337 -0.01700 -0.04365 -0.06460 0.02488 20 2PZ -0.08163 -0.01673 0.10326 0.11288 0.07604 21 3S 0.09897 -0.24072 -2.38305 -0.46453 1.03128 22 3PX -0.25922 0.05478 0.73130 0.15638 -0.16007 23 3PY -0.20737 0.00376 0.02023 0.77229 -0.38070 24 3PZ 0.58532 0.12507 -0.08509 -0.45284 -0.24927 25 4XX 0.02903 0.02775 0.00696 -0.09133 -0.05220 26 4YY -0.01966 -0.01771 0.04333 0.03474 0.10728 27 4ZZ 0.04127 -0.01758 -0.12250 0.02965 -0.04345 28 4XY -0.06488 0.09499 -0.19195 0.03618 -0.08296 29 4XZ 0.19095 0.15150 0.08159 -0.00021 0.08154 30 4YZ 0.14010 0.12283 -0.06527 0.16916 -0.06511 31 3 H 1S 0.19165 0.11677 0.31268 -0.04829 -0.15280 32 2S 0.15451 0.06564 0.25454 -0.27187 -0.09195 33 4 C 1S -0.02506 0.00721 -0.04702 -0.00723 0.03175 34 2S 0.03592 0.05047 -0.87780 -0.31075 0.06759 35 2PX 0.14126 -0.05052 -0.08222 -0.00561 0.05426 36 2PY -0.05340 0.01699 -0.04364 -0.06460 0.02489 37 2PZ 0.08162 -0.01675 -0.10326 -0.11289 -0.07603 38 3S -0.09887 -0.24033 2.38306 0.46452 -1.03124 39 3PX 0.25926 0.05460 -0.73130 -0.15639 0.16008 40 3PY -0.20730 -0.00377 0.02024 0.77228 -0.38074 41 3PZ -0.58529 0.12510 0.08511 0.45288 0.24918 42 4XX -0.02908 0.02776 -0.00697 0.09134 0.05217 43 4YY 0.01967 -0.01770 -0.04334 -0.03475 -0.10726 44 4ZZ -0.04122 -0.01758 0.12251 -0.02964 0.04345 45 4XY -0.06493 -0.09503 -0.19193 0.03616 -0.08293 46 4XZ -0.19092 0.15149 -0.08164 0.00023 -0.08157 47 4YZ 0.14013 -0.12285 -0.06527 0.16917 -0.06506 48 5 H 1S -0.19167 0.11673 -0.31270 0.04830 0.15276 49 2S -0.15450 0.06558 -0.25453 0.27187 0.09191 50 6 H 1S 0.03396 0.07486 0.18994 -0.49888 0.31028 51 2S 0.13735 0.01393 0.22954 -0.04276 0.08629 52 7 C 1S 0.00035 -0.01848 0.01868 0.02536 -0.00314 53 2S -0.33106 0.43924 0.40341 0.12815 -0.01079 54 2PX -0.08417 -0.02179 -0.05527 -0.01781 0.01060 55 2PY 0.00875 0.21443 -0.04204 -0.09045 0.03506 56 2PZ 0.13181 -0.05699 -0.05388 0.07623 0.00678 57 3S 0.29987 -0.20412 -1.58201 -1.08722 0.05795 58 3PX 0.93134 0.01749 0.59777 0.15988 -0.11514 59 3PY 0.23910 -0.40467 -0.47104 0.32929 -0.34113 60 3PZ -0.07892 0.24778 0.51617 0.17361 -0.05294 61 4XX -0.14203 0.37465 0.17530 -0.03871 0.06772 62 4YY -0.03708 -0.41597 -0.00571 -0.03265 -0.00436 63 4ZZ 0.20138 0.01332 -0.18207 0.10421 -0.08104 64 4XY 0.24293 0.03314 0.03208 -0.14136 -0.02139 65 4XZ 0.13577 -0.00819 0.05931 -0.12312 0.02010 66 4YZ -0.01903 0.05302 -0.07616 -0.24710 0.14643 67 8 H 1S 0.22107 -0.21629 0.09574 0.06316 -0.04589 68 2S 0.25160 0.02464 0.23819 0.24012 -0.04632 69 9 H 1S -0.13679 -0.15688 -0.13277 0.04176 -0.00510 70 2S -0.31928 -0.01287 -0.15006 0.11752 -0.01468 71 10 C 1S -0.00035 -0.01848 -0.01868 -0.02536 0.00313 72 2S 0.33110 0.43918 -0.40348 -0.12811 0.01076 73 2PX 0.08417 -0.02180 0.05528 0.01781 -0.01059 74 2PY 0.00875 -0.21443 -0.04201 -0.09046 0.03508 75 2PZ -0.13183 -0.05698 0.05389 -0.07623 -0.00680 76 3S -0.29986 -0.20401 1.58203 1.08718 -0.05780 77 3PX -0.93138 0.01752 -0.59775 -0.15988 0.11509 78 3PY 0.23912 0.40456 -0.47108 0.32932 -0.34117 79 3PZ 0.07895 0.24772 -0.51625 -0.17356 0.05288 80 4XX 0.14206 0.37458 -0.17538 0.03874 -0.06767 81 4YY 0.03707 -0.41598 0.00580 0.03265 0.00434 82 4ZZ -0.20140 0.01340 0.18207 -0.10424 0.08100 83 4XY 0.24292 -0.03313 0.03210 -0.14137 -0.02138 84 4XZ -0.13574 -0.00821 -0.05931 0.12313 -0.02011 85 4YZ -0.01903 -0.05305 -0.07618 -0.24709 0.14648 86 11 H 1S -0.22109 -0.21626 -0.09569 -0.06316 0.04584 87 2S -0.25161 0.02464 -0.23819 -0.24012 0.04630 88 12 H 1S 0.13678 -0.15685 0.13280 -0.04178 0.00507 89 2S 0.31928 -0.01288 0.15006 -0.11752 0.01470 90 13 C 1S 0.01582 -0.00570 0.00645 0.00614 -0.00169 91 2S 0.27602 -0.15066 -0.09407 0.22742 -0.02393 92 2PX -0.00337 0.06063 0.10935 -0.07733 0.01697 93 2PY 0.03059 0.01512 0.04029 -0.10911 0.05453 94 2PZ 0.02223 -0.05496 -0.03218 0.05455 -0.01598 95 3S -1.34466 0.15585 -0.58104 -1.12914 -0.11116 96 3PX 0.52059 -0.08815 0.04437 0.92137 -0.05687 97 3PY -0.72954 -0.06793 -0.35943 -0.05128 -0.12248 98 3PZ -0.40715 0.05220 -0.20897 -0.56128 0.10042 99 4XX 0.02103 0.15738 0.16270 0.09694 -0.09270 100 4YY 0.02085 -0.02616 0.00394 -0.00817 0.00559 101 4ZZ -0.06594 -0.12701 -0.17026 -0.10729 0.07935 102 4XY 0.11453 0.07573 0.01610 -0.12738 0.05870 103 4XZ -0.10126 -0.05442 0.08509 0.04701 -0.00570 104 4YZ 0.03299 0.08189 -0.09248 0.06005 -0.02853 105 14 H 1S -0.07274 -0.05025 -0.01513 -0.16076 0.06874 106 2S -0.21961 0.02538 -0.06218 -0.19931 -0.01349 107 15 C 1S -0.00053 0.01683 0.01644 0.05013 -0.00720 108 2S 0.06780 -0.29604 0.20307 0.79857 -0.21804 109 2PX 0.04201 0.05286 -0.07938 -0.13511 0.04858 110 2PY -0.05551 0.10310 -0.06491 -0.14605 0.04579 111 2PZ 0.17194 0.07682 -0.16456 0.00932 -0.02427 112 3S -0.35292 0.18999 -0.63038 -2.54326 0.55794 113 3PX 0.02849 -0.09878 -0.03627 -0.00760 -0.10385 114 3PY 0.43567 -0.28395 0.90859 0.19734 0.33821 115 3PZ -0.50492 -0.03247 -0.13784 -0.09902 0.23185 116 4XX 0.08769 0.23985 -0.19021 0.19457 -0.09652 117 4YY -0.03006 -0.01305 0.05686 -0.37279 0.24415 118 4ZZ -0.05848 -0.16298 0.15136 0.09401 -0.09341 119 4XY -0.01848 -0.03235 -0.07717 0.00998 -0.03014 120 4XZ 0.37097 0.06018 0.08684 -0.09395 -0.02300 121 4YZ 0.16773 -0.05386 -0.14785 0.04962 -0.02625 122 16 H 1S -0.03394 0.07481 -0.18996 0.49889 -0.31033 123 2S -0.13733 0.01387 -0.22955 0.04277 -0.08633 124 17 C 1S -0.01582 -0.00570 -0.00645 -0.00614 0.00168 125 2S -0.27604 -0.15058 0.09409 -0.22741 0.02388 126 2PX 0.00338 0.06059 -0.10936 0.07732 -0.01695 127 2PY 0.03058 -0.01511 0.04029 -0.10912 0.05458 128 2PZ -0.02225 -0.05494 0.03219 -0.05456 0.01597 129 3S 1.34467 0.15583 0.58101 1.12910 0.11128 130 3PX -0.52061 -0.08813 -0.04436 -0.92135 0.05681 131 3PY -0.72957 0.06795 -0.35947 -0.05132 -0.12257 132 3PZ 0.40712 0.05219 0.20894 0.56127 -0.10040 133 4XX -0.02098 0.15736 -0.16273 -0.09694 0.09269 134 4YY -0.02088 -0.02614 -0.00393 0.00813 -0.00552 135 4ZZ 0.06594 -0.12701 0.17027 0.10733 -0.07944 136 4XY 0.11450 -0.07573 0.01611 -0.12741 0.05881 137 4XZ 0.10126 -0.05442 -0.08509 -0.04701 0.00567 138 4YZ 0.03297 -0.08190 -0.09248 0.06005 -0.02859 139 18 H 1S 0.07273 -0.05025 0.01514 0.16079 -0.06883 140 2S 0.21963 0.02537 0.06219 0.19930 0.01354 141 19 O 1S -0.00498 0.00811 0.02537 0.00036 -0.02567 142 2S -0.23471 0.28431 0.32689 0.23372 0.08175 143 2PX -0.08467 0.02458 0.00261 -0.06728 -0.19382 144 2PY -0.05634 0.01468 -0.08249 0.11376 0.25257 145 2PZ 0.01928 -0.00771 -0.06859 0.11825 0.15629 146 3S 0.58655 -0.83759 -1.35414 -0.46509 0.30039 147 3PX 0.24375 0.11936 -0.36421 0.03525 0.33730 148 3PY 0.17289 -0.28164 0.01719 -0.23805 -0.18125 149 3PZ -0.00156 -0.11058 0.29891 -0.22671 -0.26824 150 4XX -0.13831 -0.08263 0.01706 0.01282 0.08443 151 4YY 0.05523 0.12324 0.34388 0.02443 -0.23836 152 4ZZ -0.00159 0.07735 -0.12907 0.07258 0.12416 153 4XY 0.03193 0.10602 0.21144 0.13460 0.09248 154 4XZ 0.02076 -0.12684 0.06799 -0.06855 0.02675 155 4YZ -0.18961 0.06859 -0.08382 -0.07954 -0.10135 156 20 C 1S 0.00000 -0.02720 0.00000 0.00000 0.00000 157 2S 0.00003 -0.38714 0.00006 0.00000 0.00001 158 2PX 0.00001 -0.05610 0.00001 0.00000 -0.00001 159 2PY -0.02452 -0.00001 -0.09886 -0.21284 -0.25293 160 2PZ 0.00000 -0.05464 0.00001 -0.00001 0.00000 161 3S -0.00006 1.44047 -0.00021 0.00006 -0.00017 162 3PX -0.00006 0.24516 -0.00001 0.00002 -0.00009 163 3PY 0.02048 0.00000 -0.02634 0.00487 0.21272 164 3PZ -0.00001 -0.41969 0.00010 0.00002 -0.00006 165 4XX -0.00002 0.11942 -0.00003 0.00000 0.00001 166 4YY 0.00002 0.06930 0.00000 0.00000 0.00002 167 4ZZ 0.00000 -0.16383 0.00002 0.00000 -0.00004 168 4XY 0.10270 -0.00001 0.02626 0.24291 0.52115 169 4XZ 0.00001 -0.04183 0.00001 0.00002 -0.00001 170 4YZ -0.02672 0.00000 -0.02655 -0.17864 -0.42436 171 21 H 1S 0.00000 -0.23185 0.00005 -0.00001 -0.00001 172 2S -0.00002 -0.10057 0.00003 0.00000 -0.00001 173 22 H 1S 0.00001 0.04187 -0.00002 -0.00002 0.00007 174 2S 0.00001 -0.05276 0.00000 -0.00001 0.00003 175 23 O 1S 0.00497 0.00810 -0.02537 -0.00036 0.02567 176 2S 0.23471 0.28425 -0.32698 -0.23367 -0.08186 177 2PX 0.08470 0.02457 -0.00262 0.06728 0.19380 178 2PY -0.05635 -0.01470 -0.08249 0.11375 0.25260 179 2PZ -0.01930 -0.00769 0.06860 -0.11825 -0.15631 180 3S -0.58646 -0.83731 1.35444 0.46498 -0.30012 181 3PX -0.24374 0.11943 0.36418 -0.03525 -0.33726 182 3PY 0.17289 0.28165 0.01713 -0.23801 -0.18137 183 3PZ 0.00157 -0.11064 -0.29890 0.22669 0.26833 184 4XX 0.13826 -0.08263 -0.01704 -0.01281 -0.08447 185 4YY -0.05524 0.12316 -0.34391 -0.02441 0.23833 186 4ZZ 0.00163 0.07739 0.12902 -0.07258 -0.12414 187 4XY 0.03196 -0.10599 0.21150 0.13461 0.09242 188 4XZ -0.02075 -0.12687 -0.06796 0.06858 -0.02677 189 4YZ -0.18962 -0.06859 -0.08378 -0.07954 -0.10139 141 142 143 144 145 V V V V V Eigenvalues -- 2.01480 2.02179 2.05147 2.05680 2.07264 1 1 C 1S 0.01989 0.00083 -0.03761 -0.02342 0.01883 2 2S -0.61780 -0.14066 -0.13571 0.27521 -0.00009 3 2PX -0.02868 0.02347 -0.28760 -0.02650 0.05658 4 2PY -0.20654 -0.00504 0.05115 0.10668 -0.01935 5 2PZ -0.01250 0.04794 0.21140 0.01393 -0.08996 6 3S 0.76305 0.27737 0.77701 0.05159 -0.50373 7 3PX -0.07375 0.17598 0.28480 0.28817 0.12459 8 3PY 0.88534 -0.15167 -0.77647 -0.29576 -0.10830 9 3PZ 0.12176 -0.25256 -0.50388 -0.07950 0.50839 10 4XX 0.02087 -0.05695 -0.03288 -0.13327 0.06230 11 4YY -0.07588 -0.07576 0.14900 0.08724 0.01629 12 4ZZ 0.17529 0.13662 -0.13536 -0.03502 -0.05610 13 4XY -0.01275 0.19411 0.08899 0.10260 0.10423 14 4XZ 0.02935 0.23331 -0.04132 0.09196 -0.03152 15 4YZ -0.04791 -0.09575 -0.21802 -0.08183 0.17282 16 2 C 1S 0.00350 0.00034 -0.04097 -0.02930 -0.02473 17 2S 0.17730 -0.37602 -0.48891 0.04791 0.13356 18 2PX -0.20165 -0.02902 -0.09162 -0.08350 0.00409 19 2PY -0.04642 0.09427 -0.06648 -0.01100 -0.08884 20 2PZ 0.06534 -0.08916 0.03041 0.07190 -0.00163 21 3S -0.18787 0.09916 1.63664 0.57525 0.61551 22 3PX -0.05370 0.02640 0.75631 0.00048 0.28150 23 3PY 0.26174 -0.42085 0.03047 0.09514 0.37673 24 3PZ -0.38331 0.64504 -0.60127 -0.28522 0.05999 25 4XX 0.01624 0.12782 -0.08284 -0.05449 -0.14504 26 4YY -0.01869 -0.00691 0.03573 -0.14243 -0.26897 27 4ZZ 0.02080 -0.09696 0.05489 0.15300 0.38267 28 4XY 0.14307 -0.05585 0.09042 -0.13449 0.04653 29 4XZ 0.12975 0.00798 0.09741 0.03071 0.06564 30 4YZ 0.00110 0.20727 0.09584 -0.28706 -0.07140 31 3 H 1S -0.09731 0.29950 -0.29013 -0.32677 -0.31647 32 2S -0.14976 0.24699 -0.35645 -0.17210 0.03166 33 4 C 1S 0.00351 0.00035 0.04097 -0.02929 -0.02474 34 2S 0.17735 -0.37594 0.48900 0.04804 0.13334 35 2PX -0.20164 -0.02900 0.09166 -0.08347 0.00404 36 2PY 0.04643 -0.09427 -0.06643 0.01097 0.08887 37 2PZ 0.06535 -0.08919 -0.03041 0.07191 -0.00162 38 3S -0.18822 0.09863 -1.63648 0.57493 0.61608 39 3PX -0.05369 0.02637 -0.75620 0.00019 0.28176 40 3PY -0.26192 0.42075 0.03021 -0.09513 -0.37662 41 3PZ -0.38339 0.64528 0.60125 -0.28514 0.05967 42 4XX 0.01624 0.12786 0.08278 -0.05449 -0.14504 43 4YY -0.01872 -0.00692 -0.03581 -0.14246 -0.26898 44 4ZZ 0.02083 -0.09700 -0.05476 0.15303 0.38269 45 4XY -0.14310 0.05585 0.09035 0.13453 -0.04656 46 4XZ 0.12972 0.00794 -0.09741 0.03071 0.06568 47 4YZ -0.00113 -0.20725 0.09583 0.28706 0.07133 48 5 H 1S -0.09730 0.29961 0.29003 -0.32673 -0.31657 49 2S -0.14979 0.24709 0.35644 -0.17205 0.03152 50 6 H 1S 0.19147 -0.01293 -0.36147 -0.15297 0.02791 51 2S 0.23373 -0.11464 -0.27542 -0.13854 -0.05725 52 7 C 1S 0.01320 0.00135 0.02621 -0.02604 0.00904 53 2S -0.06505 0.19927 0.76000 0.00431 0.04348 54 2PX -0.00892 -0.07731 0.03413 -0.00992 -0.06977 55 2PY 0.01758 0.08278 -0.02594 0.01054 -0.01249 56 2PZ 0.07962 -0.02222 -0.19565 0.00199 -0.02726 57 3S -0.37765 -0.08647 -1.49536 0.28179 -0.28171 58 3PX -0.06884 0.24277 -0.42715 -0.18150 -0.02884 59 3PY -0.02792 -0.08905 -0.26169 0.02873 0.09394 60 3PZ 0.04631 0.04543 0.43738 -0.07620 0.02753 61 4XX -0.12874 -0.00903 0.02530 0.18956 -0.19618 62 4YY 0.06100 -0.13194 0.06440 -0.19566 0.11407 63 4ZZ 0.07976 0.12596 -0.15614 -0.04359 0.06078 64 4XY 0.04003 0.07399 0.24536 0.17366 0.14392 65 4XZ -0.03014 0.07070 0.16164 0.02725 -0.19548 66 4YZ 0.21396 -0.06703 -0.10901 -0.22196 0.10418 67 8 H 1S 0.07746 0.01066 0.01997 -0.25203 -0.03551 68 2S -0.01378 0.11837 -0.06582 0.01330 0.03138 69 9 H 1S 0.15245 -0.04808 0.14554 -0.05982 0.26465 70 2S 0.03910 -0.10104 0.17089 0.05597 -0.06645 71 10 C 1S 0.01320 0.00135 -0.02620 -0.02605 0.00905 72 2S -0.06502 0.19916 -0.76006 0.00407 0.04383 73 2PX -0.00893 -0.07732 -0.03414 -0.00992 -0.06977 74 2PY -0.01757 -0.08277 -0.02593 -0.01054 0.01250 75 2PZ 0.07962 -0.02220 0.19565 0.00205 -0.02734 76 3S -0.37779 -0.08627 1.49524 0.28221 -0.28250 77 3PX -0.06873 0.24287 0.42714 -0.18140 -0.02897 78 3PY 0.02781 0.08891 -0.26171 -0.02881 -0.09379 79 3PZ 0.04634 0.04538 -0.43740 -0.07633 0.02771 80 4XX -0.12876 -0.00906 -0.02545 0.18956 -0.19619 81 4YY 0.06102 -0.13196 -0.06424 -0.19571 0.11410 82 4ZZ 0.07977 0.12602 0.15614 -0.04351 0.06074 83 4XY -0.04004 -0.07393 0.24538 -0.17360 -0.14402 84 4XZ -0.03015 0.07064 -0.16171 0.02721 -0.19544 85 4YZ -0.21389 0.06705 -0.10914 0.22192 -0.10412 86 11 H 1S 0.07749 0.01067 -0.01991 -0.25204 -0.03548 87 2S -0.01373 0.11840 0.06580 0.01333 0.03137 88 12 H 1S 0.15245 -0.04809 -0.14541 -0.05986 0.26473 89 2S 0.03910 -0.10106 -0.17091 0.05593 -0.06640 90 13 C 1S 0.01805 0.01870 -0.02685 0.01330 -0.00367 91 2S 0.03026 0.30458 -0.83520 0.35396 -0.01695 92 2PX -0.06279 -0.07286 0.21341 -0.05536 0.03325 93 2PY 0.09638 0.14377 -0.03141 0.11421 0.02684 94 2PZ 0.03097 0.03787 -0.12116 0.01516 -0.04814 95 3S -0.26410 -0.41615 3.38256 -0.39956 0.27014 96 3PX 0.13374 0.21886 -1.31129 0.22379 -0.10583 97 3PY -0.23721 -0.14664 2.24255 -0.07448 -0.13398 98 3PZ -0.05892 -0.09158 0.78121 -0.09115 -0.01096 99 4XX -0.02238 0.06948 -0.08214 0.06636 0.20990 100 4YY -0.06972 -0.24472 -0.01233 -0.22213 -0.05991 101 4ZZ 0.15996 0.24897 0.17847 0.19035 -0.13958 102 4XY 0.33247 0.05470 -0.06653 -0.11488 -0.07716 103 4XZ 0.07392 0.05804 -0.14978 0.06353 -0.02201 104 4YZ -0.19722 -0.00214 0.00522 0.06710 0.09870 105 14 H 1S 0.26700 0.05383 0.14824 -0.06089 -0.15634 106 2S -0.14238 -0.09409 0.66973 -0.04158 0.02995 107 15 C 1S 0.01989 0.00083 0.03762 -0.02342 0.01883 108 2S -0.61792 -0.14068 0.13570 0.27519 -0.00012 109 2PX -0.02866 0.02353 0.28761 -0.02641 0.05645 110 2PY 0.20656 0.00505 0.05120 -0.10666 0.01934 111 2PZ -0.01249 0.04790 -0.21144 0.01386 -0.08988 112 3S 0.76335 0.27736 -0.77738 0.05151 -0.50365 113 3PX -0.07376 0.17589 -0.28482 0.28813 0.12477 114 3PY -0.88523 0.15168 -0.77656 0.29549 0.10858 115 3PZ 0.12177 -0.25237 0.50409 -0.07936 0.50832 116 4XX 0.02083 -0.05696 0.03293 -0.13328 0.06231 117 4YY -0.07578 -0.07573 -0.14897 0.08720 0.01633 118 4ZZ 0.17526 0.13663 0.13532 -0.03496 -0.05616 119 4XY 0.01274 -0.19412 0.08900 -0.10259 -0.10430 120 4XZ 0.02935 0.23329 0.04125 0.09197 -0.03158 121 4YZ 0.04788 0.09568 -0.21814 0.08178 -0.17274 122 16 H 1S 0.19134 -0.01295 0.36153 -0.15288 0.02782 123 2S 0.23369 -0.11463 0.27546 -0.13844 -0.05736 124 17 C 1S 0.01805 0.01871 0.02684 0.01331 -0.00369 125 2S 0.03028 0.30472 0.83504 0.35421 -0.01734 126 2PX -0.06280 -0.07290 -0.21337 -0.05542 0.03336 127 2PY -0.09636 -0.14377 -0.03137 -0.11421 -0.02684 128 2PZ 0.03097 0.03789 0.12113 0.01519 -0.04820 129 3S -0.26412 -0.41658 -3.38225 -0.40065 0.27164 130 3PX 0.13381 0.21903 1.31112 0.22426 -0.10651 131 3PY 0.23717 0.14696 2.24263 0.07513 0.13307 132 3PZ -0.05897 -0.09172 -0.78100 -0.09140 -0.01061 133 4XX -0.02234 0.06955 0.08218 0.06636 0.20992 134 4YY -0.06975 -0.24471 0.01242 -0.22212 -0.05990 135 4ZZ 0.15995 0.24889 -0.17863 0.19031 -0.13956 136 4XY -0.33245 -0.05470 -0.06652 0.11487 0.07717 137 4XZ 0.07390 0.05809 0.14972 0.06357 -0.02205 138 4YZ 0.19719 0.00209 0.00522 -0.06715 -0.09869 139 18 H 1S 0.26697 0.05379 -0.14830 -0.06094 -0.15627 140 2S -0.14239 -0.09418 -0.66969 -0.04179 0.03025 141 19 O 1S 0.00326 0.01205 0.00519 0.00267 0.00827 142 2S 0.42882 -0.07261 -0.13060 0.19201 0.26705 143 2PX 0.01657 0.01644 -0.10527 -0.03531 0.13360 144 2PY 0.11063 0.00392 -0.03316 0.07304 -0.01994 145 2PZ -0.00217 0.12087 0.01522 -0.03188 0.03184 146 3S -0.88438 -0.07164 0.04259 -0.30346 -0.75798 147 3PX 0.03816 -0.20176 0.16379 0.01681 -0.23361 148 3PY -0.29156 -0.13131 0.03363 -0.09133 -0.12150 149 3PZ 0.00714 -0.35497 -0.03532 0.22965 -0.21986 150 4XX 0.04657 0.13557 0.03584 0.02919 -0.08362 151 4YY 0.12346 0.00324 -0.02819 -0.02023 0.14436 152 4ZZ 0.00614 -0.12731 -0.03636 0.09665 0.04371 153 4XY 0.04886 -0.25967 -0.00237 0.08070 -0.03913 154 4XZ 0.20087 -0.08816 0.13533 0.21172 -0.16373 155 4YZ 0.00282 -0.18389 -0.03571 0.04190 -0.17799 156 20 C 1S -0.03743 0.01824 0.00000 -0.00947 -0.02192 157 2S -0.14123 0.05277 -0.00004 0.22852 -0.23486 158 2PX 0.06467 0.03326 0.00000 0.11511 0.04483 159 2PY -0.00002 -0.00002 -0.03808 0.00000 0.00000 160 2PZ -0.06868 0.06591 0.00001 -0.04944 0.02837 161 3S 1.30101 -0.16868 0.00009 0.01627 0.89571 162 3PX 0.15917 0.44790 0.00008 -0.40805 0.66487 163 3PY 0.00003 0.00001 -0.05417 -0.00001 0.00000 164 3PZ -0.04930 0.50629 0.00001 -0.12290 0.13406 165 4XX 0.13301 -0.26286 -0.00005 0.09420 -0.32385 166 4YY -0.28217 0.15508 0.00003 -0.29870 0.10804 167 4ZZ 0.17118 0.11113 0.00002 0.20695 0.21812 168 4XY 0.00007 0.00005 -0.00153 -0.00001 -0.00001 169 4XZ 0.13860 -0.02691 -0.00002 0.10665 -0.16685 170 4YZ -0.00005 -0.00004 -0.03353 0.00002 0.00000 171 21 H 1S -0.25598 0.36593 0.00004 -0.19296 0.28845 172 2S -0.07828 0.17206 0.00001 -0.15990 0.06491 173 22 H 1S -0.29793 -0.23952 -0.00003 -0.09654 -0.31121 174 2S -0.10437 -0.11037 -0.00001 0.07413 -0.12872 175 23 O 1S 0.00326 0.01206 -0.00519 0.00266 0.00827 176 2S 0.42880 -0.07257 0.13064 0.19202 0.26700 177 2PX 0.01662 0.01650 0.10532 -0.03530 0.13358 178 2PY -0.11056 -0.00388 -0.03314 -0.07306 0.01996 179 2PZ -0.00219 0.12083 -0.01522 -0.03186 0.03184 180 3S -0.88447 -0.07177 -0.04270 -0.30339 -0.75796 181 3PX 0.03806 -0.20187 -0.16384 0.01680 -0.23360 182 3PY 0.29152 0.13129 0.03359 0.09134 0.12145 183 3PZ 0.00716 -0.35489 0.03527 0.22960 -0.21986 184 4XX 0.04654 0.13554 -0.03590 0.02917 -0.08362 185 4YY 0.12352 0.00332 0.02824 -0.02023 0.14436 186 4ZZ 0.00612 -0.12734 0.03638 0.09668 0.04371 187 4XY -0.04884 0.25968 -0.00238 -0.08069 0.03913 188 4XZ 0.20085 -0.08818 -0.13540 0.21169 -0.16369 189 4YZ -0.00281 0.18387 -0.03566 -0.04188 0.17801 146 147 148 149 150 V V V V V Eigenvalues -- 2.09644 2.12498 2.12960 2.18739 2.21056 1 1 C 1S -0.01159 -0.02237 -0.01529 -0.07295 -0.01409 2 2S 0.12109 -0.08683 -0.04156 -0.52077 -0.24845 3 2PX -0.04692 -0.04373 0.19387 0.00230 -0.02258 4 2PY 0.04905 -0.00520 0.01231 -0.02478 -0.04431 5 2PZ 0.06303 0.03074 -0.09194 -0.02209 -0.00479 6 3S -0.01433 0.66267 1.28495 2.58947 0.79222 7 3PX -0.20966 0.17201 -0.63027 -0.21183 -0.49062 8 3PY -0.17332 0.42083 0.41236 1.04923 0.31150 9 3PZ -0.02911 -0.04965 -0.16794 0.10194 -0.04502 10 4XX 0.04329 0.01957 -0.15305 0.07813 -0.07408 11 4YY 0.02470 -0.02693 0.15250 0.14561 0.05965 12 4ZZ -0.10829 0.00958 0.00560 -0.18199 0.03483 13 4XY -0.09720 0.04980 -0.32307 -0.06437 -0.22063 14 4XZ -0.05759 0.15537 0.14172 -0.08640 -0.10327 15 4YZ -0.00474 0.00827 -0.09106 0.15416 -0.21187 16 2 C 1S 0.00232 0.02373 0.00104 0.02472 0.01674 17 2S -0.15859 0.01060 0.43939 0.36102 0.44235 18 2PX 0.01297 -0.04499 0.15806 -0.00330 -0.17527 19 2PY 0.06954 -0.02996 -0.03385 -0.07524 -0.07345 20 2PZ -0.07010 -0.04312 0.00701 -0.01155 0.06023 21 3S 0.09059 -0.40269 -0.42214 -1.39639 -0.77191 22 3PX -0.26374 -0.01465 -0.11694 -0.13430 0.00620 23 3PY -0.16744 0.01135 0.39350 -0.01739 0.15962 24 3PZ 0.13247 -0.21192 1.14498 -0.55319 -0.58085 25 4XX 0.03361 0.01320 -0.08099 -0.14409 -0.15614 26 4YY 0.03862 0.06869 0.08485 0.02405 -0.02862 27 4ZZ -0.03160 -0.01940 -0.08029 0.06930 0.16162 28 4XY 0.05182 0.00882 -0.00859 0.03524 0.04881 29 4XZ -0.09040 -0.01993 -0.00728 -0.30073 0.05250 30 4YZ -0.14870 -0.05344 -0.04253 0.00189 -0.12809 31 3 H 1S -0.04509 -0.01085 0.26240 -0.03821 -0.19996 32 2S 0.06607 -0.01673 0.39275 -0.00775 -0.12390 33 4 C 1S 0.00232 0.02373 -0.00105 0.02472 0.01672 34 2S -0.15865 0.01047 -0.43937 0.36093 0.44259 35 2PX 0.01295 -0.04506 -0.15804 -0.00329 -0.17529 36 2PY -0.06954 0.02994 -0.03387 0.07524 0.07347 37 2PZ -0.07010 -0.04311 -0.00698 -0.01158 0.06032 38 3S 0.09069 -0.40271 0.42226 -1.39623 -0.77178 39 3PX -0.26368 -0.01462 0.11693 -0.13441 0.00618 40 3PY 0.16747 -0.01121 0.39356 0.01750 -0.15976 41 3PZ 0.13244 -0.21260 -1.14492 -0.55291 -0.58079 42 4XX 0.03362 0.01322 0.08098 -0.14407 -0.15632 43 4YY 0.03860 0.06864 -0.08485 0.02404 -0.02854 44 4ZZ -0.03159 -0.01934 0.08026 0.06928 0.16167 45 4XY -0.05182 -0.00882 -0.00856 -0.03523 -0.04888 46 4XZ -0.09040 -0.01992 0.00730 -0.30076 0.05260 47 4YZ 0.14870 0.05343 -0.04257 -0.00189 0.12796 48 5 H 1S -0.04511 -0.01099 -0.26238 -0.03814 -0.19996 49 2S 0.06605 -0.01695 -0.39277 -0.00767 -0.12392 50 6 H 1S -0.04926 0.02895 -0.13834 -0.15851 -0.06077 51 2S -0.04099 0.15647 0.09884 0.25045 0.04728 52 7 C 1S 0.00117 0.00677 -0.02624 0.01496 -0.01234 53 2S 0.33310 -0.02975 -0.18032 0.10155 0.20619 54 2PX -0.01487 -0.04521 -0.06621 -0.02759 0.01222 55 2PY 0.09865 -0.03066 0.04750 0.01290 0.09915 56 2PZ -0.08565 0.05351 0.01192 0.07707 -0.03016 57 3S -0.17999 -0.22332 0.62907 -0.81827 -0.15473 58 3PX 0.03635 -0.45947 0.90236 0.22245 0.16962 59 3PY -0.17723 0.02319 0.29195 -0.00161 -0.12066 60 3PZ 0.27166 0.05438 0.00887 0.49523 0.19926 61 4XX 0.19016 0.17036 -0.07434 0.24625 0.05082 62 4YY -0.10480 0.05894 0.07877 0.09231 -0.18553 63 4ZZ -0.11822 -0.20276 -0.03530 -0.33217 0.05266 64 4XY -0.01407 0.41285 0.20354 -0.15155 -0.17793 65 4XZ -0.10327 -0.32671 0.14623 0.07534 0.04831 66 4YZ -0.05222 0.03411 0.08784 0.07300 -0.04641 67 8 H 1S -0.09552 -0.42704 0.15657 0.10588 0.12269 68 2S -0.06644 0.01022 0.21309 0.02362 -0.11512 69 9 H 1S -0.03799 0.34671 -0.15923 -0.14336 -0.15475 70 2S -0.05865 0.11932 -0.25291 -0.05145 -0.04212 71 10 C 1S 0.00118 0.00678 0.02623 0.01495 -0.01233 72 2S 0.33316 -0.02968 0.18031 0.10149 0.20638 73 2PX -0.01487 -0.04518 0.06623 -0.02759 0.01219 74 2PY -0.09863 0.03068 0.04749 -0.01291 -0.09915 75 2PZ -0.08567 0.05352 -0.01194 0.07707 -0.03018 76 3S -0.18011 -0.22364 -0.62893 -0.81804 -0.15539 77 3PX 0.03632 -0.45986 -0.90216 0.22240 0.16992 78 3PY 0.17722 -0.02301 0.29194 0.00146 0.12082 79 3PZ 0.27171 0.05437 -0.00889 0.49518 0.19944 80 4XX 0.19017 0.17042 0.07426 0.24623 0.05081 81 4YY -0.10480 0.05889 -0.07881 0.09233 -0.18553 82 4ZZ -0.11822 -0.20275 0.03541 -0.33217 0.05265 83 4XY 0.01410 -0.41272 0.20377 0.15156 0.17807 84 4XZ -0.10329 -0.32681 -0.14604 0.07534 0.04816 85 4YZ 0.05224 -0.03407 0.08785 -0.07295 0.04643 86 11 H 1S -0.09552 -0.42711 -0.15635 0.10586 0.12277 87 2S -0.06644 0.01013 -0.21310 0.02360 -0.11506 88 12 H 1S -0.03798 0.34678 0.15904 -0.14335 -0.15474 89 2S -0.05863 0.11942 0.25286 -0.05144 -0.04219 90 13 C 1S -0.02427 0.00127 0.02039 0.04374 0.00187 91 2S -0.36024 -0.03635 0.77705 0.28424 -0.00514 92 2PX 0.03907 -0.06419 -0.25128 -0.01798 0.01927 93 2PY -0.16758 -0.05363 -0.05534 0.15978 0.01203 94 2PZ -0.02280 0.00314 0.10950 -0.00283 0.01564 95 3S 0.41625 -0.30520 -2.78147 -0.95963 0.02186 96 3PX -0.27703 0.21486 1.49123 0.53886 0.01703 97 3PY 0.29205 0.12848 -1.32610 -0.16618 -0.09030 98 3PZ 0.18244 -0.06737 -0.53294 -0.29969 0.08241 99 4XX -0.19132 -0.20439 -0.30213 -0.01324 -0.09407 100 4YY 0.26240 0.16321 0.01132 -0.14257 -0.02441 101 4ZZ -0.15288 -0.00848 0.21659 0.27112 0.14333 102 4XY 0.03896 0.13511 -0.10458 0.07941 0.02428 103 4XZ -0.08934 0.18226 -0.09685 0.38805 -0.13394 104 4YZ -0.00434 -0.03684 0.03187 -0.02127 -0.09210 105 14 H 1S 0.05179 0.19107 -0.14965 0.18127 0.01258 106 2S 0.11569 -0.11844 -0.49480 -0.19671 0.01308 107 15 C 1S -0.01159 -0.02236 0.01530 -0.07294 -0.01410 108 2S 0.12112 -0.08681 0.04161 -0.52074 -0.24851 109 2PX -0.04694 -0.04381 -0.19386 0.00229 -0.02259 110 2PY -0.04907 0.00520 0.01230 0.02477 0.04429 111 2PZ 0.06304 0.03078 0.09193 -0.02211 -0.00476 112 3S -0.01442 0.66201 -1.28522 2.58938 0.79264 113 3PX -0.20968 0.17236 0.63018 -0.21187 -0.49099 114 3PY 0.17345 -0.42068 0.41251 -1.04917 -0.31163 115 3PZ -0.02907 -0.04962 0.16798 0.10193 -0.04506 116 4XX 0.04331 0.01964 0.15303 0.07814 -0.07400 117 4YY 0.02471 -0.02702 -0.15248 0.14564 0.05954 118 4ZZ -0.10832 0.00960 -0.00561 -0.18203 0.03486 119 4XY 0.09719 -0.04997 -0.32301 0.06438 0.22075 120 4XZ -0.05759 0.15531 -0.14183 -0.08640 -0.10331 121 4YZ 0.00475 -0.00833 -0.09105 -0.15414 0.21188 122 16 H 1S -0.04929 0.02904 0.13832 -0.15852 -0.06073 123 2S -0.04103 0.15644 -0.09889 0.25044 0.04727 124 17 C 1S -0.02428 0.00126 -0.02039 0.04374 0.00186 125 2S -0.36032 -0.03668 -0.77701 0.28425 -0.00501 126 2PX 0.03909 -0.06409 0.25130 -0.01798 0.01924 127 2PY 0.16757 0.05360 -0.05536 -0.15978 -0.01214 128 2PZ -0.02279 0.00310 -0.10949 -0.00285 0.01564 129 3S 0.41666 -0.30405 2.78156 -0.95959 0.02166 130 3PX -0.27723 0.21424 -1.49128 0.53882 0.01721 131 3PY -0.29225 -0.12901 -1.32609 0.16624 0.09055 132 3PZ 0.18249 -0.06716 0.53286 -0.29966 0.08243 133 4XX -0.19129 -0.20425 0.30222 -0.01322 -0.09421 134 4YY 0.26240 0.16319 -0.01142 -0.14257 -0.02434 135 4ZZ -0.15290 -0.00857 -0.21655 0.27110 0.14336 136 4XY -0.03897 -0.13518 -0.10452 -0.07944 -0.02436 137 4XZ -0.08932 0.18229 0.09676 0.38804 -0.13404 138 4YZ 0.00438 0.03688 0.03188 0.02125 0.09216 139 18 H 1S 0.05181 0.19113 0.14957 0.18126 0.01260 140 2S 0.11576 -0.11824 0.49485 -0.19671 0.01298 141 19 O 1S -0.00289 -0.00302 0.00138 0.00031 0.01417 142 2S 0.23513 -0.25792 -0.05499 -0.08008 0.03295 143 2PX 0.02045 0.02454 -0.05613 -0.04454 0.15894 144 2PY 0.07762 -0.06796 0.01445 -0.02221 -0.09595 145 2PZ 0.10142 -0.05853 -0.05073 0.03996 -0.09219 146 3S -0.46472 0.62500 0.23852 0.14292 -0.36053 147 3PX -0.19380 0.07414 0.20856 0.26720 -0.14345 148 3PY -0.15163 0.16566 -0.05979 -0.05028 -0.08416 149 3PZ -0.25273 0.13753 0.16649 -0.24337 0.00412 150 4XX 0.23583 0.07033 0.17433 -0.08433 0.09915 151 4YY 0.10470 -0.10343 -0.03844 0.05761 0.02222 152 4ZZ -0.29115 -0.06414 -0.14029 -0.00724 -0.05800 153 4XY -0.17215 -0.02147 0.03904 0.04814 -0.17417 154 4XZ 0.07339 0.05896 0.17893 -0.11038 0.15182 155 4YZ -0.19085 0.12343 0.13066 -0.06139 0.06960 156 20 C 1S -0.00155 0.01176 0.00000 -0.02411 -0.02408 157 2S 0.04856 0.07039 0.00000 -0.34395 -0.52274 158 2PX 0.04222 0.02016 -0.00001 -0.09144 -0.11048 159 2PY 0.00001 -0.00001 -0.01105 0.00000 -0.00003 160 2PZ 0.02614 0.03558 -0.00001 -0.03617 0.02506 161 3S 0.22383 -0.55802 0.00003 0.95440 0.92499 162 3PX 0.43333 -0.18604 -0.00001 0.64935 1.19446 163 3PY -0.00001 -0.00001 -0.05228 -0.00001 0.00005 164 3PZ 0.79233 -0.17653 0.00001 0.20953 -0.06351 165 4XX -0.19935 -0.07541 0.00005 -0.13910 -0.18763 166 4YY -0.08053 0.17572 -0.00005 0.10825 0.26428 167 4ZZ 0.31146 -0.15941 0.00001 0.06316 -0.09270 168 4XY 0.00000 0.00000 0.00248 -0.00003 -0.00001 169 4XZ 0.38396 -0.30598 0.00006 0.01774 -0.58569 170 4YZ 0.00002 0.00000 0.02509 -0.00001 -0.00009 171 21 H 1S 0.15458 0.17166 -0.00006 0.08583 0.40655 172 2S 0.21055 -0.08474 0.00002 0.18373 0.26175 173 22 H 1S -0.57304 0.29735 -0.00002 -0.22485 -0.05344 174 2S -0.16867 0.00284 0.00001 -0.18232 -0.09879 175 23 O 1S -0.00289 -0.00302 -0.00138 0.00030 0.01418 176 2S 0.23514 -0.25791 0.05505 -0.08006 0.03276 177 2PX 0.02045 0.02456 0.05611 -0.04453 0.15886 178 2PY -0.07761 0.06797 0.01442 0.02219 0.09604 179 2PZ 0.10142 -0.05850 0.05074 0.03995 -0.09218 180 3S -0.46475 0.62485 -0.23863 0.14303 -0.36029 181 3PX -0.19383 0.07403 -0.20856 0.26723 -0.14330 182 3PY 0.15161 -0.16569 -0.05976 0.05029 0.08406 183 3PZ -0.25274 0.13744 -0.16650 -0.24333 0.00411 184 4XX 0.23582 0.07023 -0.17436 -0.08433 0.09916 185 4YY 0.10473 -0.10340 0.03846 0.05759 0.02221 186 4ZZ -0.29117 -0.06406 0.14033 -0.00725 -0.05802 187 4XY 0.17215 0.02150 0.03901 -0.04816 0.17410 188 4XZ 0.07341 0.05887 -0.17894 -0.11035 0.15174 189 4YZ 0.19088 -0.12336 0.13068 0.06136 -0.06968 151 152 153 154 155 V V V V V Eigenvalues -- 2.21615 2.24409 2.26306 2.31061 2.36655 1 1 C 1S 0.01472 -0.00893 0.03334 -0.03881 0.02083 2 2S 0.12886 -0.52123 -0.13521 0.19656 0.06448 3 2PX 0.03056 0.17043 -0.01144 -0.00578 0.03818 4 2PY -0.01704 -0.12332 -0.07647 0.14121 -0.03809 5 2PZ -0.05579 0.09281 -0.00222 0.03334 -0.02055 6 3S -0.68837 0.87039 -0.57184 1.01282 -0.52181 7 3PX 0.52212 0.48078 0.04255 -0.01242 -0.25472 8 3PY -0.24282 0.85760 -0.07018 -0.05977 -0.29499 9 3PZ 0.06217 -0.33433 0.00736 0.16653 0.02206 10 4XX -0.12430 0.03994 0.12717 0.00683 -0.08789 11 4YY 0.16107 -0.15967 -0.12344 0.00868 0.23374 12 4ZZ -0.02701 0.20199 0.06957 -0.11585 -0.14849 13 4XY 0.16728 0.12596 0.10643 0.00359 -0.28108 14 4XZ 0.11592 0.17711 0.05848 0.09419 -0.20693 15 4YZ 0.04050 -0.04618 -0.10846 0.26196 0.02809 16 2 C 1S 0.01989 0.02449 0.00749 0.00423 0.00152 17 2S -0.37095 0.67925 0.09806 -0.05189 -0.07597 18 2PX 0.05026 0.02303 0.05406 -0.07639 0.09725 19 2PY 0.04355 0.11351 0.00180 0.04509 0.01536 20 2PZ -0.13771 0.22846 0.00280 0.02473 -0.00091 21 3S -0.29752 -1.47914 -0.49300 0.13100 -0.12042 22 3PX -0.08862 0.37035 -0.18943 0.04884 0.37974 23 3PY -0.24870 0.50896 0.09387 0.42888 -0.09135 24 3PZ 0.12802 -1.95755 0.05380 0.08321 -0.14832 25 4XX 0.29755 -0.30694 0.00953 0.03240 0.03491 26 4YY -0.16139 -0.02926 0.02815 -0.08800 0.08246 27 4ZZ -0.06822 0.27719 -0.05752 0.10656 -0.12585 28 4XY -0.11857 -0.06251 -0.07009 -0.02160 0.11448 29 4XZ -0.17943 0.06770 -0.26930 0.15101 0.11587 30 4YZ -0.19954 -0.18004 0.18693 0.19281 -0.01015 31 3 H 1S 0.05788 -0.49272 0.13507 -0.01132 0.03314 32 2S 0.11311 -0.50070 0.02142 -0.10301 -0.06439 33 4 C 1S -0.01991 -0.02450 -0.00749 -0.00423 0.00152 34 2S 0.37070 -0.67927 -0.09800 0.05190 -0.07594 35 2PX -0.05015 -0.02305 -0.05406 0.07638 0.09724 36 2PY 0.04351 0.11352 0.00182 0.04509 -0.01536 37 2PZ 0.13768 -0.22846 -0.00280 -0.02473 -0.00093 38 3S 0.29797 1.47928 0.49290 -0.13103 -0.12067 39 3PX 0.08864 -0.37031 0.18944 -0.04887 0.37964 40 3PY -0.24860 0.50882 0.09385 0.42889 0.09129 41 3PZ -0.12772 1.95761 -0.05384 -0.08320 -0.14825 42 4XX -0.29745 0.30694 -0.00953 -0.03241 0.03494 43 4YY 0.16141 0.02927 -0.02820 0.08798 0.08244 44 4ZZ 0.06810 -0.27718 0.05754 -0.10653 -0.12586 45 4XY -0.11856 -0.06251 -0.07010 -0.02159 -0.11448 46 4XZ 0.17940 -0.06770 0.26928 -0.15103 0.11585 47 4YZ -0.19961 -0.18001 0.18693 0.19281 0.01018 48 5 H 1S -0.05776 0.49270 -0.13509 0.01132 0.03317 49 2S -0.11305 0.50069 -0.02142 0.10301 -0.06435 50 6 H 1S -0.08314 0.19419 0.13933 -0.12520 -0.15782 51 2S 0.01328 0.15846 -0.02865 -0.07493 -0.03474 52 7 C 1S -0.02341 0.04025 -0.01117 0.02454 -0.01571 53 2S -0.37358 0.20253 0.09279 0.03058 -0.10316 54 2PX 0.03359 -0.07595 -0.03872 -0.06745 0.00215 55 2PY -0.00995 -0.01898 0.04856 -0.08507 -0.04958 56 2PZ 0.03198 0.06639 -0.04024 0.02175 -0.01540 57 3S 1.26366 -1.42536 0.10577 -0.62459 0.26054 58 3PX -0.36989 0.78302 0.12004 0.26527 -0.01752 59 3PY 0.36137 -0.66298 0.06100 -0.16056 0.08774 60 3PZ -0.28701 0.10243 -0.30473 0.55566 -0.24803 61 4XX 0.00040 -0.04707 -0.33301 0.45310 -0.05978 62 4YY 0.00274 -0.08338 0.06512 -0.15791 -0.02201 63 4ZZ 0.04642 0.16740 0.19811 -0.23511 0.05427 64 4XY 0.24591 0.26153 0.22023 0.27026 0.07782 65 4XZ 0.25517 0.18051 -0.04111 -0.01168 -0.38796 66 4YZ 0.04701 -0.06416 -0.06503 0.07120 0.05154 67 8 H 1S -0.12605 0.19519 0.05522 -0.17146 -0.17087 68 2S -0.09179 0.28507 0.10284 0.07706 0.11976 69 9 H 1S -0.05242 -0.05362 0.16616 -0.06338 0.19311 70 2S 0.07388 -0.21032 -0.04006 -0.17398 -0.01321 71 10 C 1S 0.02341 -0.04025 0.01118 -0.02454 -0.01572 72 2S 0.37344 -0.20254 -0.09277 -0.03056 -0.10321 73 2PX -0.03360 0.07596 0.03871 0.06745 0.00215 74 2PY -0.00989 -0.01896 0.04855 -0.08507 0.04957 75 2PZ -0.03196 -0.06639 0.04024 -0.02176 -0.01541 76 3S -1.26356 1.42540 -0.10584 0.62456 0.26096 77 3PX 0.36980 -0.78305 -0.12001 -0.26526 -0.01751 78 3PY 0.36128 -0.66300 0.06097 -0.16052 -0.08784 79 3PZ 0.28692 -0.10251 0.30477 -0.55566 -0.24815 80 4XX -0.00044 0.04705 0.33300 -0.45310 -0.05982 81 4YY -0.00263 0.08340 -0.06510 0.15790 -0.02197 82 4ZZ -0.04645 -0.16739 -0.19813 0.23511 0.05427 83 4XY 0.24583 0.26151 0.22026 0.27025 -0.07777 84 4XZ -0.25518 -0.18049 0.04112 0.01170 -0.38797 85 4YZ 0.04698 -0.06414 -0.06503 0.07120 -0.05155 86 11 H 1S 0.12599 -0.19521 -0.05520 0.17146 -0.17087 87 2S 0.09185 -0.28506 -0.10284 -0.07707 0.11976 88 12 H 1S 0.05250 0.05364 -0.16616 0.06337 0.19309 89 2S -0.07386 0.21034 0.04005 0.17398 -0.01321 90 13 C 1S 0.01157 0.01226 -0.00042 0.00475 0.00119 91 2S -0.11623 0.12749 -0.08877 0.25396 0.38144 92 2PX 0.01481 0.00428 0.04025 -0.09713 -0.10374 93 2PY -0.16919 -0.05419 -0.02409 0.03259 0.13842 94 2PZ 0.00664 0.02742 -0.03803 0.01671 0.06296 95 3S 0.05787 -1.59987 0.12760 -0.61208 0.12440 96 3PX -0.18309 0.79370 -0.17433 0.36236 0.08533 97 3PY 0.23151 -0.49050 -0.10902 -0.06527 -0.32434 98 3PZ -0.10481 -0.59605 0.03939 -0.40375 0.02693 99 4XX 0.24329 0.08725 0.12687 0.03286 0.13651 100 4YY -0.13569 -0.06526 -0.05260 0.05553 -0.32646 101 4ZZ -0.07343 -0.06342 -0.09140 -0.10739 0.18303 102 4XY -0.15557 -0.04517 0.02380 -0.14304 -0.05220 103 4XZ 0.16661 0.05219 -0.12017 0.26955 -0.14480 104 4YZ 0.10723 -0.01507 -0.13114 -0.19508 -0.01153 105 14 H 1S -0.05528 -0.09006 -0.03318 0.02883 -0.09911 106 2S 0.11866 -0.27710 0.01747 -0.12375 -0.07103 107 15 C 1S -0.01471 0.00894 -0.03335 0.03880 0.02084 108 2S -0.12871 0.52126 0.13516 -0.19658 0.06461 109 2PX -0.03055 -0.17043 0.01144 0.00578 0.03818 110 2PY -0.01707 -0.12331 -0.07647 0.14121 0.03808 111 2PZ 0.05578 -0.09281 0.00220 -0.03333 -0.02056 112 3S 0.68794 -0.87057 0.57200 -1.01276 -0.52228 113 3PX -0.52182 -0.48076 -0.04259 0.01241 -0.25476 114 3PY -0.24265 0.85762 -0.07023 -0.05978 0.29522 115 3PZ -0.06215 0.33439 -0.00732 -0.16654 0.02207 116 4XX 0.12434 -0.03994 -0.12716 -0.00683 -0.08790 117 4YY -0.16109 0.15965 0.12348 -0.00872 0.23376 118 4ZZ 0.02698 -0.20197 -0.06962 0.11589 -0.14852 119 4XY 0.16716 0.12594 0.10644 0.00360 0.28111 120 4XZ -0.11585 -0.17707 -0.05848 -0.09420 -0.20691 121 4YZ 0.04034 -0.04615 -0.10847 0.26197 -0.02806 122 16 H 1S 0.08317 -0.19416 -0.13935 0.12521 -0.15783 123 2S -0.01331 -0.15848 0.02866 0.07494 -0.03477 124 17 C 1S -0.01157 -0.01227 0.00042 -0.00475 0.00119 125 2S 0.11628 -0.12752 0.08879 -0.25398 0.38146 126 2PX -0.01482 -0.00428 -0.04025 0.09714 -0.10375 127 2PY -0.16920 -0.05417 -0.02411 0.03260 -0.13843 128 2PZ -0.00666 -0.02743 0.03802 -0.01671 0.06296 129 3S -0.05793 1.59993 -0.12762 0.61208 0.12455 130 3PX 0.18311 -0.79372 0.17436 -0.36237 0.08524 131 3PY 0.23148 -0.49057 -0.10898 -0.06532 0.32434 132 3PZ 0.10476 0.59604 -0.03942 0.40375 0.02701 133 4XX -0.24321 -0.08726 -0.12685 -0.03287 0.13651 134 4YY 0.13566 0.06528 0.05260 -0.05549 -0.32646 135 4ZZ 0.07337 0.06339 0.09139 0.10736 0.18303 136 4XY -0.15554 -0.04518 0.02379 -0.14302 0.05222 137 4XZ -0.16653 -0.05221 0.12019 -0.26956 -0.14481 138 4YZ 0.10717 -0.01507 -0.13115 -0.19509 0.01147 139 18 H 1S 0.05527 0.09005 0.03317 -0.02883 -0.09911 140 2S -0.11868 0.27712 -0.01748 0.12376 -0.07101 141 19 O 1S -0.01503 0.02907 -0.01434 0.00077 -0.02443 142 2S 0.32286 0.00153 0.11290 -0.19777 -0.23396 143 2PX 0.12454 -0.06122 0.03238 -0.06652 0.01433 144 2PY 0.13302 -0.06097 0.07068 -0.01412 -0.00665 145 2PZ -0.02830 0.08101 -0.07428 -0.01325 0.04098 146 3S -0.32554 -0.86640 -0.00793 0.36929 0.95916 147 3PX -0.23039 -0.31619 0.09076 0.26483 0.12171 148 3PY -0.15509 -0.07798 -0.10973 -0.00503 0.28040 149 3PZ 0.05414 -0.21658 0.19143 0.02616 -0.16463 150 4XX -0.03129 0.06554 -0.05877 -0.04301 0.06748 151 4YY 0.03528 0.00563 -0.10605 -0.11539 0.02429 152 4ZZ 0.04269 0.03187 0.13737 0.13397 -0.23196 153 4XY -0.09936 -0.08973 0.14926 0.04331 -0.08089 154 4XZ 0.15965 -0.24981 0.05610 -0.08967 -0.05919 155 4YZ -0.10603 -0.03425 0.30609 0.16618 -0.12359 156 20 C 1S 0.00001 0.00000 0.00000 0.00000 0.01271 157 2S 0.00014 0.00002 -0.00003 0.00001 0.00483 158 2PX 0.00003 0.00000 0.00000 0.00000 -0.05168 159 2PY -0.09664 0.04077 -0.00501 0.06808 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.05186 161 3S -0.00023 -0.00006 0.00009 0.00000 -0.45912 162 3PX -0.00031 -0.00004 0.00006 0.00000 -0.25089 163 3PY 0.13200 -0.07948 0.06331 -0.03909 -0.00001 164 3PZ 0.00004 -0.00003 0.00000 -0.00001 0.25781 165 4XX 0.00004 0.00002 -0.00003 -0.00001 0.37059 166 4YY -0.00008 -0.00002 0.00004 0.00001 0.03577 167 4ZZ 0.00004 0.00000 -0.00001 0.00000 -0.40608 168 4XY 0.01256 -0.22637 0.41455 0.20228 -0.00001 169 4XZ 0.00018 -0.00001 -0.00002 -0.00002 0.23112 170 4YZ -0.25876 -0.06804 0.37462 0.27736 0.00001 171 21 H 1S -0.00011 -0.00001 0.00002 0.00001 -0.21490 172 2S -0.00006 -0.00001 0.00001 -0.00001 0.08338 173 22 H 1S -0.00001 0.00002 0.00000 0.00001 0.23554 174 2S 0.00002 0.00002 -0.00001 0.00000 -0.19064 175 23 O 1S 0.01502 -0.02907 0.01434 -0.00076 -0.02443 176 2S -0.32288 -0.00153 -0.11289 0.19778 -0.23396 177 2PX -0.12464 0.06122 -0.03238 0.06652 0.01433 178 2PY 0.13296 -0.06097 0.07069 -0.01412 0.00664 179 2PZ 0.02836 -0.08103 0.07427 0.01325 0.04098 180 3S 0.32575 0.86638 0.00787 -0.36933 0.95921 181 3PX 0.23048 0.31616 -0.09074 -0.26483 0.12174 182 3PY -0.15512 -0.07800 -0.10971 -0.00502 -0.28040 183 3PZ -0.05418 0.21666 -0.19147 -0.02615 -0.16462 184 4XX 0.03125 -0.06555 0.05875 0.04299 0.06747 185 4YY -0.03529 -0.00565 0.10606 0.11538 0.02430 186 4ZZ -0.04268 -0.03184 -0.13736 -0.13394 -0.23197 187 4XY -0.09945 -0.08974 0.14925 0.04330 0.08088 188 4XZ -0.15975 0.24984 -0.05612 0.08967 -0.05918 189 4YZ -0.10599 -0.03427 0.30610 0.16617 0.12359 156 157 158 159 160 V V V V V Eigenvalues -- 2.37321 2.39124 2.41232 2.44113 2.46302 1 1 C 1S -0.06136 -0.01164 0.04609 -0.03532 0.01365 2 2S -1.11242 -0.05964 0.42491 -0.74716 0.16428 3 2PX 0.08422 0.09687 -0.12034 -0.14033 0.04782 4 2PY -0.19275 0.03689 0.01785 -0.14689 0.04254 5 2PZ 0.05568 -0.02748 -0.12915 0.02917 0.01905 6 3S 3.28758 0.27171 -1.89139 2.39919 -0.69248 7 3PX 0.13290 0.00315 -0.07542 -0.25226 0.53249 8 3PY 1.90150 0.24406 -0.82784 1.30967 -0.65781 9 3PZ 0.24153 -0.27900 -0.43589 0.30172 -0.15604 10 4XX -0.04969 0.04116 0.06682 0.07969 -0.39650 11 4YY -0.04191 -0.23767 0.05855 -0.05073 0.44413 12 4ZZ 0.25765 0.22557 -0.15767 0.09123 -0.05363 13 4XY 0.13924 -0.05824 -0.06630 -0.13948 0.23482 14 4XZ -0.02988 -0.24987 0.02755 0.04804 -0.07353 15 4YZ 0.09776 -0.31337 -0.02419 0.08231 -0.15799 16 2 C 1S 0.03709 0.00994 -0.04165 -0.03165 -0.03556 17 2S 0.52589 -0.30803 -0.38743 -0.53378 -0.02133 18 2PX 0.22403 -0.08374 -0.14467 0.17588 0.02302 19 2PY -0.00603 0.10924 -0.04961 0.01924 0.10509 20 2PZ 0.12732 -0.02431 -0.04827 -0.09109 0.06708 21 3S -0.98261 0.11400 1.24901 2.24788 0.77243 22 3PX 0.44373 -0.12773 0.02092 0.20533 0.08211 23 3PY 0.41336 -0.07873 -0.51344 -0.66035 -0.02791 24 3PZ -0.71030 0.29079 0.39996 1.34335 0.67846 25 4XX 0.07571 -0.10306 -0.06339 -0.13086 -0.13284 26 4YY -0.04119 0.18644 0.10736 -0.03740 -0.09536 27 4ZZ -0.14598 0.07709 -0.00594 0.26893 0.19818 28 4XY 0.13033 -0.00464 0.13146 -0.02448 0.07954 29 4XZ -0.06337 -0.16082 -0.00906 -0.06495 0.01179 30 4YZ 0.25611 0.19558 -0.07041 0.02304 0.20405 31 3 H 1S 0.14076 0.07952 -0.07412 -0.03193 0.02286 32 2S -0.33186 0.09856 0.19505 0.38923 0.21980 33 4 C 1S -0.03709 0.00993 0.04165 0.03165 -0.03557 34 2S -0.52584 -0.30819 0.38745 0.53378 -0.02134 35 2PX -0.22401 -0.08376 0.14468 -0.17589 0.02304 36 2PY -0.00601 -0.10924 -0.04961 0.01923 -0.10508 37 2PZ -0.12731 -0.02435 0.04826 0.09110 0.06708 38 3S 0.98270 0.11440 -1.24905 -2.24786 0.77271 39 3PX -0.44369 -0.12779 -0.02091 -0.20535 0.08216 40 3PY 0.41328 0.07885 -0.51342 -0.66029 0.02797 41 3PZ 0.71034 0.29105 -0.40002 -1.34335 0.67851 42 4XX -0.07570 -0.10309 0.06339 0.13085 -0.13284 43 4YY 0.04111 0.18646 -0.10735 0.03741 -0.09532 44 4ZZ 0.14600 0.07713 0.00592 -0.26891 0.19813 45 4XY 0.13033 0.00469 0.13146 -0.02447 -0.07955 46 4XZ 0.06341 -0.16078 0.00909 0.06493 0.01180 47 4YZ 0.25614 -0.19553 -0.07041 0.02304 -0.20406 48 5 H 1S -0.14078 0.07950 0.07412 0.03193 0.02286 49 2S 0.33186 0.09864 -0.19506 -0.38922 0.21980 50 6 H 1S 0.10269 0.17010 -0.02255 0.07207 -0.30006 51 2S 0.35142 0.01358 -0.11423 0.25868 -0.12925 52 7 C 1S 0.09675 0.00244 -0.06696 0.03320 -0.00984 53 2S 0.74077 0.08116 -0.57565 -0.16223 0.22541 54 2PX -0.03381 -0.01571 0.01427 0.03257 0.00389 55 2PY -0.04810 0.04903 0.06875 -0.09165 0.01615 56 2PZ 0.10259 0.01133 -0.03372 0.15897 -0.09464 57 3S -4.31806 -0.05389 2.88617 -1.20866 0.10983 58 3PX 0.29094 0.05383 -0.28187 -0.75710 -0.05369 59 3PY -1.32866 -0.07937 0.63534 -0.24658 -0.00699 60 3PZ 1.13131 0.01813 -0.96909 0.30084 -0.10988 61 4XX 0.20212 0.06159 -0.27723 0.33361 -0.04584 62 4YY -0.17902 -0.07869 0.15319 -0.24509 -0.10111 63 4ZZ -0.04450 0.01630 0.14566 0.02823 0.05360 64 4XY -0.02143 0.05013 0.08313 0.19257 0.04377 65 4XZ 0.01461 -0.29141 -0.17798 -0.26533 0.04019 66 4YZ 0.35852 -0.06351 0.08364 -0.12508 0.01596 67 8 H 1S 0.27690 -0.14131 -0.20026 -0.33772 -0.02372 68 2S 0.09613 0.10224 -0.08020 -0.12508 0.07870 69 9 H 1S 0.16307 0.08802 0.07957 0.22649 0.01481 70 2S -0.11909 -0.02966 0.05628 0.19305 0.01578 71 10 C 1S -0.09675 0.00243 0.06695 -0.03320 -0.00983 72 2S -0.74080 0.08103 0.57565 0.16224 0.22546 73 2PX 0.03382 -0.01571 -0.01428 -0.03257 0.00389 74 2PY -0.04808 -0.04903 0.06874 -0.09164 -0.01613 75 2PZ -0.10259 0.01132 0.03372 -0.15898 -0.09462 76 3S 4.31807 -0.05327 -2.88615 1.20867 0.10943 77 3PX -0.29094 0.05374 0.28186 0.75711 -0.05375 78 3PY -1.32861 0.07914 0.63527 -0.24654 0.00709 79 3PZ -1.13141 0.01801 0.96914 -0.30085 -0.10977 80 4XX -0.20213 0.06160 0.27722 -0.33361 -0.04581 81 4YY 0.17900 -0.07868 -0.15320 0.24511 -0.10113 82 4ZZ 0.04453 0.01629 -0.14564 -0.02824 0.05359 83 4XY -0.02144 -0.05012 0.08314 0.19254 -0.04381 84 4XZ -0.01455 -0.29143 0.17800 0.26535 0.04014 85 4YZ 0.35853 0.06359 0.08363 -0.12505 -0.01598 86 11 H 1S -0.27687 -0.14138 0.20027 0.33772 -0.02375 87 2S -0.09615 0.10222 0.08019 0.12508 0.07871 88 12 H 1S -0.16308 0.08799 -0.07958 -0.22650 0.01486 89 2S 0.11911 -0.02963 -0.05629 -0.19305 0.01579 90 13 C 1S 0.01379 0.01636 -0.01772 -0.03189 -0.00657 91 2S -0.12765 -0.01049 -0.03787 -0.00411 -0.13628 92 2PX 0.09581 0.10472 -0.06982 0.02883 -0.00282 93 2PY -0.03986 0.06680 0.03117 0.17991 -0.13437 94 2PZ -0.08703 -0.00570 -0.04950 -0.00737 0.02241 95 3S -1.69994 -0.22477 1.26637 -0.09828 -0.10112 96 3PX 0.73323 0.22435 -0.60504 0.39107 -0.13950 97 3PY -0.50993 -0.03757 0.43964 -0.06579 0.42098 98 3PZ -0.37118 -0.04601 0.02186 -0.12442 0.07658 99 4XX -0.09678 -0.19929 0.10046 -0.00147 -0.26754 100 4YY -0.05517 0.00017 0.04831 0.22278 0.21132 101 4ZZ 0.17342 0.22361 -0.16089 -0.26741 -0.00194 102 4XY -0.15774 -0.17960 -0.28241 0.21098 0.08354 103 4XZ -0.10854 -0.01937 -0.02817 -0.17126 0.06161 104 4YZ -0.22353 0.01035 -0.60953 0.07353 -0.07279 105 14 H 1S -0.06503 -0.06024 -0.00465 -0.06812 0.18416 106 2S -0.19351 -0.05745 0.14994 -0.13505 0.07809 107 15 C 1S 0.06136 -0.01164 -0.04609 0.03532 0.01364 108 2S 1.11248 -0.05947 -0.42492 0.74716 0.16415 109 2PX -0.08425 0.09684 0.12033 0.14034 0.04782 110 2PY -0.19275 -0.03692 0.01785 -0.14689 -0.04253 111 2PZ -0.05568 -0.02749 0.12915 -0.02919 0.01905 112 3S -3.28775 0.27138 1.89139 -2.39915 -0.69205 113 3PX -0.13287 0.00312 0.07541 0.25229 0.53249 114 3PY 1.90161 -0.24380 -0.82785 1.30965 0.65761 115 3PZ -0.24132 -0.27901 0.43584 -0.30165 -0.15595 116 4XX 0.04967 0.04116 -0.06684 -0.07970 -0.39650 117 4YY 0.04193 -0.23770 -0.05849 0.05072 0.44411 118 4ZZ -0.25767 0.22557 0.15763 -0.09121 -0.05359 119 4XY 0.13919 0.05830 -0.06629 -0.13950 -0.23483 120 4XZ 0.02995 -0.24987 -0.02754 -0.04808 -0.07356 121 4YZ 0.09771 0.31334 -0.02423 0.08235 0.15803 122 16 H 1S -0.10271 0.17008 0.02251 -0.07207 -0.30006 123 2S -0.35144 0.01354 0.11423 -0.25866 -0.12921 124 17 C 1S -0.01379 0.01635 0.01772 0.03190 -0.00657 125 2S 0.12762 -0.01046 0.03788 0.00411 -0.13629 126 2PX -0.09583 0.10471 0.06981 -0.02882 -0.00281 127 2PY -0.03984 -0.06682 0.03117 0.17991 0.13435 128 2PZ 0.08703 -0.00569 0.04951 0.00738 0.02241 129 3S 1.70000 -0.22452 -1.26636 0.09822 -0.10124 130 3PX -0.73329 0.22426 0.60502 -0.39103 -0.13941 131 3PY -0.51001 0.03749 0.43966 -0.06582 -0.42098 132 3PZ 0.37116 -0.04595 -0.02182 0.12440 0.07652 133 4XX 0.09681 -0.19928 -0.10044 0.00143 -0.26756 134 4YY 0.05522 0.00020 -0.04824 -0.22276 0.21133 135 4ZZ -0.17351 0.22356 0.16080 0.26744 -0.00193 136 4XY -0.15778 0.17954 -0.28243 0.21098 -0.08355 137 4XZ 0.10854 -0.01934 0.02816 0.17130 0.06160 138 4YZ -0.22351 -0.01046 -0.60954 0.07349 0.07280 139 18 H 1S 0.06505 -0.06023 0.00466 0.06813 0.18416 140 2S 0.19353 -0.05743 -0.14994 0.13504 0.07807 141 19 O 1S 0.01146 -0.00328 -0.00823 -0.00932 0.01137 142 2S 0.29412 0.11170 -0.12819 0.10991 0.20640 143 2PX 0.07250 0.00227 -0.03407 0.03314 0.03901 144 2PY 0.02421 0.02610 -0.02424 0.04421 0.02964 145 2PZ -0.04167 0.02466 0.04964 -0.02588 0.01898 146 3S -0.94376 -0.19904 0.46154 0.23917 -0.61420 147 3PX -0.40960 -0.15922 0.15059 0.13559 -0.23869 148 3PY -0.15716 -0.00171 0.15756 -0.06974 -0.15310 149 3PZ 0.09358 0.00790 -0.09662 0.12135 -0.12618 150 4XX -0.03449 -0.29026 0.11462 0.20113 -0.19982 151 4YY 0.10877 0.06345 0.04495 -0.06518 0.06609 152 4ZZ 0.03482 0.21890 -0.23572 -0.19094 0.23353 153 4XY -0.10508 0.12676 0.02130 -0.07818 -0.11933 154 4XZ 0.04446 -0.14258 0.03527 0.32821 -0.06188 155 4YZ -0.10087 0.09868 -0.13078 0.01222 -0.22824 156 20 C 1S 0.00000 0.00653 0.00000 0.00000 0.00047 157 2S 0.00002 0.07480 -0.00003 -0.00001 0.14837 158 2PX 0.00001 -0.01355 -0.00001 0.00000 0.07121 159 2PY -0.03283 -0.00001 -0.02059 -0.07973 0.00000 160 2PZ -0.00001 0.01030 0.00000 0.00000 -0.05402 161 3S 0.00002 -0.21478 0.00004 0.00003 0.11068 162 3PX -0.00001 -0.19834 0.00004 0.00001 -0.18912 163 3PY -0.01364 0.00000 0.02677 -0.03899 0.00002 164 3PZ -0.00003 0.02302 0.00002 0.00001 -0.03501 165 4XX 0.00004 -0.27992 0.00000 -0.00001 0.28305 166 4YY 0.00002 -0.11846 0.00000 0.00000 0.04929 167 4ZZ -0.00006 0.38593 0.00001 0.00001 -0.34728 168 4XY -0.13457 -0.00001 -0.11476 -0.15297 0.00002 169 4XZ -0.00002 0.09981 0.00001 0.00001 0.09124 170 4YZ -0.12304 -0.00002 -0.20557 -0.13635 0.00000 171 21 H 1S -0.00002 0.07525 0.00001 0.00000 -0.22291 172 2S 0.00000 -0.09999 0.00001 0.00000 -0.03587 173 22 H 1S 0.00004 -0.18889 -0.00002 -0.00001 0.21105 174 2S -0.00001 0.10632 0.00000 0.00000 -0.12062 175 23 O 1S -0.01146 -0.00329 0.00823 0.00932 0.01137 176 2S -0.29413 0.11164 0.12819 -0.10987 0.20641 177 2PX -0.07251 0.00225 0.03408 -0.03313 0.03902 178 2PY 0.02422 -0.02610 -0.02424 0.04420 -0.02964 179 2PZ 0.04165 0.02466 -0.04964 0.02588 0.01898 180 3S 0.94373 -0.19883 -0.46154 -0.23925 -0.61421 181 3PX 0.40964 -0.15913 -0.15058 -0.13561 -0.23868 182 3PY -0.15713 0.00170 0.15755 -0.06972 0.15310 183 3PZ -0.09355 0.00789 0.09659 -0.12138 -0.12620 184 4XX 0.03454 -0.29023 -0.11459 -0.20115 -0.19981 185 4YY -0.10881 0.06340 -0.04493 0.06520 0.06608 186 4ZZ -0.03482 0.21891 0.23567 0.19094 0.23353 187 4XY -0.10505 -0.12676 0.02130 -0.07819 0.11932 188 4XZ -0.04441 -0.14259 -0.03527 -0.32823 -0.06190 189 4YZ -0.10084 -0.09872 -0.13078 0.01222 0.22825 161 162 163 164 165 V V V V V Eigenvalues -- 2.46839 2.48833 2.54457 2.57286 2.62385 1 1 C 1S -0.03437 -0.00799 0.08491 0.00526 -0.01105 2 2S -0.16331 -0.25488 0.72989 -0.47184 -0.10743 3 2PX 0.02448 -0.01165 0.01227 -0.14167 0.10015 4 2PY -0.00253 -0.04280 0.04368 -0.11054 -0.01951 5 2PZ -0.00623 -0.06064 0.11441 0.00904 0.00694 6 3S 0.97868 0.65347 -3.51819 0.74418 0.45848 7 3PX 0.03182 0.68475 0.29233 -0.38059 0.31684 8 3PY 0.86934 0.48049 -1.63360 0.47504 0.38077 9 3PZ 0.18166 0.28236 0.17728 0.02926 0.17201 10 4XX 0.22206 0.00043 -0.03049 -0.01597 -0.07108 11 4YY -0.52083 0.08655 0.13756 0.18903 -0.07017 12 4ZZ 0.30064 -0.01605 -0.15951 -0.00528 0.16069 13 4XY 0.09204 0.01447 0.06888 -0.16728 0.25234 14 4XZ -0.09718 -0.00260 -0.05644 0.01641 -0.20527 15 4YZ 0.00762 0.00237 0.22633 0.05089 0.03222 16 2 C 1S 0.00663 -0.04664 0.04925 -0.07490 -0.00439 17 2S 0.11530 0.03349 0.56428 -0.80638 0.19428 18 2PX -0.12822 -0.05861 -0.25403 0.01809 0.12136 19 2PY -0.06730 -0.09607 0.04495 -0.14483 -0.07481 20 2PZ 0.01219 0.04863 0.05098 -0.05652 0.03507 21 3S -0.27262 1.28251 -2.75706 3.47819 -0.30405 22 3PX -0.03615 -0.55677 -0.72138 0.51557 0.44616 23 3PY 0.16473 -1.07879 0.54389 -1.34770 0.29614 24 3PZ -0.24547 0.01667 -0.97124 0.41943 -0.38734 25 4XX -0.08660 0.02832 -0.15628 -0.12705 -0.08127 26 4YY -0.04352 0.29165 -0.17623 0.41333 -0.03759 27 4ZZ 0.13827 -0.42638 0.27403 -0.16970 0.06150 28 4XY 0.00931 0.05225 0.24275 -0.13319 -0.04035 29 4XZ -0.12830 -0.00916 -0.40131 0.11743 0.38828 30 4YZ -0.09268 -0.17654 -0.12211 -0.28925 0.02068 31 3 H 1S -0.13064 0.06933 -0.13036 -0.21208 -0.09693 32 2S -0.03013 0.00425 -0.07928 0.08443 -0.08705 33 4 C 1S 0.00664 0.04664 -0.04925 0.07490 -0.00439 34 2S 0.11543 -0.03352 -0.56425 0.80637 0.19431 35 2PX -0.12821 0.05862 0.25401 -0.01809 0.12136 36 2PY 0.06729 -0.09608 0.04496 -0.14484 0.07480 37 2PZ 0.01221 -0.04863 -0.05098 0.05651 0.03507 38 3S -0.27308 -1.28243 2.75705 -3.47816 -0.30413 39 3PX -0.03616 0.55676 0.72138 -0.51560 0.44610 40 3PY -0.16491 -1.07876 0.54381 -1.34766 -0.29618 41 3PZ -0.24563 -0.01666 0.97121 -0.41947 -0.38731 42 4XX -0.08661 -0.02833 0.15631 0.12705 -0.08123 43 4YY -0.04356 -0.29164 0.17623 -0.41331 -0.03763 44 4ZZ 0.13831 0.42637 -0.27407 0.16967 0.06149 45 4XY -0.00932 0.05224 0.24272 -0.13320 0.04032 46 4XZ -0.12831 0.00919 0.40130 -0.11746 0.38827 47 4YZ 0.09265 -0.17660 -0.12208 -0.28929 -0.02071 48 5 H 1S -0.13064 -0.06932 0.13035 0.21208 -0.09692 49 2S -0.03018 -0.00423 0.07927 -0.08443 -0.08703 50 6 H 1S 0.36900 -0.01535 -0.06894 -0.06026 0.05948 51 2S 0.16368 0.07624 -0.27236 0.07310 0.11080 52 7 C 1S 0.02465 0.00745 0.01563 0.03195 0.00738 53 2S -0.06241 0.19444 0.28103 0.06150 -0.18613 54 2PX -0.01179 0.02818 -0.01510 0.03244 0.02471 55 2PY 0.04456 0.01467 -0.06255 -0.08776 -0.02053 56 2PZ 0.13375 0.00966 -0.16723 0.02197 0.10845 57 3S -0.50955 -0.86250 0.11487 -1.04757 -0.15761 58 3PX 0.01612 -0.97783 0.16068 -0.22453 -0.16687 59 3PY -0.02437 -0.13890 -0.41763 -0.55400 0.10143 60 3PZ 0.28019 0.14544 -0.02357 0.24254 -0.00140 61 4XX 0.17594 -0.04739 0.03426 0.14624 0.10125 62 4YY 0.06717 0.04044 -0.16225 -0.25719 0.03635 63 4ZZ -0.15476 -0.05357 0.08467 0.16226 -0.06012 64 4XY -0.01197 0.38276 -0.04051 -0.18747 0.00108 65 4XZ 0.03298 -0.39850 0.08594 0.18498 0.08341 66 4YZ -0.09604 0.18527 0.30484 0.17046 -0.06262 67 8 H 1S -0.01952 -0.35223 0.08944 0.13749 -0.02734 68 2S 0.04335 -0.08404 -0.07915 -0.24103 0.01579 69 9 H 1S -0.05169 0.52749 -0.03156 -0.07555 -0.03540 70 2S 0.00457 0.12752 -0.18896 0.09585 0.10679 71 10 C 1S 0.02466 -0.00745 -0.01562 -0.03195 0.00737 72 2S -0.06232 -0.19441 -0.28103 -0.06149 -0.18619 73 2PX -0.01180 -0.02818 0.01510 -0.03244 0.02472 74 2PY -0.04456 0.01466 -0.06257 -0.08775 0.02052 75 2PZ 0.13374 -0.00968 0.16723 -0.02198 0.10846 76 3S -0.50994 0.86253 -0.11495 1.04759 -0.15737 77 3PX 0.01626 0.97783 -0.16065 0.22455 -0.16691 78 3PY 0.02447 -0.13886 -0.41764 -0.55398 -0.10153 79 3PZ 0.28031 -0.14547 0.02357 -0.24258 -0.00148 80 4XX 0.17597 0.04736 -0.03425 -0.14624 0.10124 81 4YY 0.06714 -0.04046 0.16222 0.25717 0.03636 82 4ZZ -0.15475 0.05360 -0.08465 -0.16224 -0.06011 83 4XY 0.01198 0.38273 -0.04050 -0.18746 -0.00109 84 4XZ 0.03300 0.39853 -0.08596 -0.18500 0.08340 85 4YZ 0.09605 0.18526 0.30486 0.17049 0.06266 86 11 H 1S -0.01947 0.35222 -0.08944 -0.13749 -0.02736 87 2S 0.04338 0.08404 0.07916 0.24103 0.01580 88 12 H 1S -0.05170 -0.52748 0.03155 0.07554 -0.03540 89 2S 0.00453 -0.12752 0.18895 -0.09585 0.10681 90 13 C 1S 0.02336 0.00310 -0.02553 -0.05143 0.02077 91 2S -0.05290 -0.06313 -0.22412 -0.47845 0.10150 92 2PX 0.11869 0.02351 -0.01811 0.07127 0.05348 93 2PY 0.07521 -0.02756 -0.01442 0.09934 0.04621 94 2PZ -0.06635 -0.00721 0.02847 -0.04525 -0.03710 95 3S -0.34321 -0.34149 2.55912 2.28050 -0.47985 96 3PX 0.30165 0.34365 -1.17447 -0.89459 0.32659 97 3PY -0.14679 0.20224 0.91104 0.93802 -0.01546 98 3PZ -0.16150 -0.05118 0.66521 0.36788 -0.15254 99 4XX -0.04211 -0.00968 0.11199 0.13406 -0.13246 100 4YY 0.04108 -0.02045 0.00092 0.17059 0.05496 101 4ZZ 0.06863 0.04487 -0.08785 -0.24360 0.05624 102 4XY -0.13486 0.02751 0.04635 -0.18160 -0.08174 103 4XZ 0.07851 0.03120 -0.11969 -0.23854 0.11158 104 4YZ 0.06440 0.28508 0.17664 -0.02651 0.01929 105 14 H 1S -0.08795 -0.03069 0.00250 -0.14226 0.00541 106 2S -0.08824 -0.01523 0.40805 0.38247 -0.10202 107 15 C 1S -0.03437 0.00799 -0.08491 -0.00526 -0.01105 108 2S -0.16333 0.25489 -0.72991 0.47183 -0.10742 109 2PX 0.02450 0.01165 -0.01227 0.14167 0.10015 110 2PY 0.00253 -0.04281 0.04369 -0.11054 0.01951 111 2PZ -0.00621 0.06065 -0.11440 -0.00904 0.00693 112 3S 0.97876 -0.65357 3.51828 -0.74420 0.45841 113 3PX 0.03183 -0.68472 -0.29233 0.38058 0.31682 114 3PY -0.86936 0.48059 -1.63364 0.47507 -0.38075 115 3PZ 0.18164 -0.28237 -0.17736 -0.02925 0.17196 116 4XX 0.22206 -0.00046 0.03050 0.01596 -0.07106 117 4YY -0.52084 -0.08651 -0.13761 -0.18901 -0.07019 118 4ZZ 0.30066 0.01603 0.15955 0.00529 0.16069 119 4XY -0.09203 0.01445 0.06888 -0.16727 -0.25232 120 4XZ -0.09719 0.00261 0.05643 -0.01641 -0.20527 121 4YZ -0.00770 0.00237 0.22628 0.05088 -0.03223 122 16 H 1S 0.36900 0.01531 0.06895 0.06025 0.05949 123 2S 0.16368 -0.07627 0.27236 -0.07310 0.11081 124 17 C 1S 0.02336 -0.00310 0.02553 0.05143 0.02077 125 2S -0.05289 0.06311 0.22412 0.47846 0.10153 126 2PX 0.11870 -0.02351 0.01811 -0.07128 0.05347 127 2PY -0.07521 -0.02754 -0.01442 0.09934 -0.04620 128 2PZ -0.06635 0.00721 -0.02847 0.04526 -0.03710 129 3S -0.34331 0.34150 -2.55912 -2.28050 -0.47995 130 3PX 0.30168 -0.34369 1.17447 0.89457 0.32663 131 3PY 0.14686 0.20218 0.91113 0.93806 0.01554 132 3PZ -0.16149 0.05121 -0.66515 -0.36781 -0.15255 133 4XX -0.04213 0.00967 -0.11198 -0.13405 -0.13247 134 4YY 0.04109 0.02043 -0.00095 -0.17059 0.05496 135 4ZZ 0.06865 -0.04484 0.08788 0.24360 0.05624 136 4XY 0.13484 0.02750 0.04635 -0.18163 0.08171 137 4XZ 0.07852 -0.03120 0.11969 0.23852 0.11159 138 4YZ -0.06442 0.28510 0.17663 -0.02654 -0.01929 139 18 H 1S -0.08795 0.03071 -0.00250 0.14227 0.00541 140 2S -0.08825 0.01525 -0.40806 -0.38247 -0.10204 141 19 O 1S 0.00424 -0.00812 0.00144 0.01999 -0.03883 142 2S 0.13438 -0.16865 -0.26869 0.04608 -0.69564 143 2PX 0.02246 0.00450 -0.07591 -0.01552 0.02736 144 2PY 0.01837 -0.05620 -0.05692 -0.05207 -0.08655 145 2PZ 0.01413 0.04618 0.01581 -0.02961 -0.04794 146 3S -0.36328 0.56984 0.27965 -0.18171 2.21509 147 3PX -0.04688 0.10926 0.04106 0.21237 0.15959 148 3PY -0.17057 0.26927 0.29149 -0.02485 0.99500 149 3PZ -0.13258 -0.20688 0.00171 -0.00837 0.17172 150 4XX 0.03149 -0.12989 0.06795 -0.10690 -0.15117 151 4YY -0.02046 0.05084 0.19735 -0.11891 0.45065 152 4ZZ 0.00447 0.01024 -0.21839 0.28745 -0.45752 153 4XY -0.22279 0.09967 0.27934 0.13021 0.02751 154 4XZ 0.02464 -0.22206 0.01159 0.08728 0.00246 155 4YZ -0.30555 -0.10950 0.05127 0.01987 0.18664 156 20 C 1S -0.02155 0.00000 0.00000 0.00000 0.05592 157 2S -0.03995 0.00000 0.00000 0.00002 -0.48820 158 2PX 0.05222 0.00000 0.00001 0.00001 -0.36464 159 2PY 0.00000 0.04613 0.08042 -0.13284 -0.00002 160 2PZ -0.08183 0.00000 0.00000 -0.00001 0.34390 161 3S 0.66181 0.00002 0.00004 -0.00002 -1.59768 162 3PX 0.34958 0.00000 0.00001 -0.00001 -0.61565 163 3PY 0.00000 -0.00922 0.12144 -0.30590 -0.00003 164 3PZ 0.02486 -0.00001 -0.00001 -0.00002 0.44023 165 4XX 0.56448 0.00000 0.00001 0.00000 -0.07740 166 4YY 0.00258 0.00000 0.00001 -0.00002 0.19207 167 4ZZ -0.57993 0.00000 -0.00002 0.00002 0.01707 168 4XY 0.00000 -0.00732 0.22785 -0.08682 -0.00002 169 4XZ -0.04035 0.00000 -0.00001 -0.00002 0.48275 170 4YZ 0.00001 0.02641 -0.06450 0.39547 0.00003 171 21 H 1S -0.27385 0.00000 0.00000 0.00000 0.03661 172 2S 0.17971 0.00000 0.00000 -0.00001 0.01207 173 22 H 1S 0.23113 0.00000 0.00001 0.00000 0.09720 174 2S -0.25918 0.00000 -0.00001 0.00001 -0.00894 175 23 O 1S 0.00424 0.00813 -0.00144 -0.01999 -0.03884 176 2S 0.13439 0.16868 0.26870 -0.04606 -0.69568 177 2PX 0.02246 -0.00449 0.07591 0.01552 0.02736 178 2PY -0.01837 -0.05620 -0.05692 -0.05208 0.08654 179 2PZ 0.01412 -0.04618 -0.01581 0.02961 -0.04794 180 3S -0.36338 -0.56994 -0.27971 0.18165 2.21522 181 3PX -0.04692 -0.10929 -0.04107 -0.21238 0.15961 182 3PY 0.17058 0.26929 0.29150 -0.02482 -0.99503 183 3PZ -0.13257 0.20686 -0.00169 0.00840 0.17172 184 4XX 0.03149 0.12987 -0.06795 0.10690 -0.15116 185 4YY -0.02044 -0.05084 -0.19734 0.11888 0.45066 186 4ZZ 0.00447 -0.01021 0.21838 -0.28740 -0.45757 187 4XY 0.22279 0.09968 0.27936 0.13022 -0.02751 188 4XZ 0.02464 0.22205 -0.01156 -0.08728 0.00246 189 4YZ 0.30555 -0.10949 0.05129 0.01986 -0.18664 166 167 168 169 170 V V V V V Eigenvalues -- 2.66999 2.67645 2.69547 2.70666 2.72697 1 1 C 1S 0.03682 -0.00811 0.00354 -0.00267 0.06071 2 2S 0.63182 -0.06659 -0.26772 -0.07276 0.88326 3 2PX -0.18139 -0.04742 -0.01988 -0.17765 -0.01725 4 2PY 0.06939 -0.00973 -0.08859 -0.02257 0.12392 5 2PZ 0.05435 -0.23735 0.07736 0.04779 0.09105 6 3S -2.33782 0.39056 -0.24108 0.07432 -3.16027 7 3PX -0.37852 -0.06425 -0.13618 -0.72609 0.04639 8 3PY -1.37255 0.24127 0.03180 0.02003 -1.78386 9 3PZ 0.30258 -0.88190 -0.14545 0.23371 -0.24381 10 4XX 0.04500 0.47132 0.01055 -0.23943 -0.28815 11 4YY -0.12179 -0.02012 0.16448 -0.04616 -0.04574 12 4ZZ -0.08664 -0.43620 -0.04039 0.30550 0.12714 13 4XY -0.09531 0.00860 -0.22378 -0.38598 -0.08098 14 4XZ 0.31279 0.22067 -0.11409 0.46593 -0.12533 15 4YZ 0.15985 -0.45766 0.01488 0.05805 -0.16080 16 2 C 1S -0.03003 0.04441 0.03661 0.04851 0.01589 17 2S 0.06269 0.16536 0.23081 0.09082 0.15981 18 2PX -0.15614 -0.01137 0.02714 0.04978 -0.21522 19 2PY -0.02028 -0.10878 0.14668 -0.11542 0.00752 20 2PZ 0.05200 -0.04765 0.08634 -0.09522 0.00761 21 3S -0.10122 -1.11820 -1.30844 -0.99464 -1.29246 22 3PX -0.20486 -0.14751 0.55106 -0.02000 -0.34869 23 3PY 0.16702 -0.08471 0.87181 -0.01426 0.33065 24 3PZ -0.05856 -0.57263 -0.82636 -0.28967 -0.72374 25 4XX 0.06227 -0.24780 0.15342 -0.42280 0.17333 26 4YY 0.19388 0.12570 -0.52149 0.15771 -0.03066 27 4ZZ -0.31843 0.12881 0.32647 0.31090 -0.15827 28 4XY -0.08972 -0.13388 -0.35739 -0.10055 -0.19101 29 4XZ -0.00584 -0.16429 0.10987 -0.09343 -0.18267 30 4YZ 0.41444 -0.17560 -0.06238 -0.04562 -0.03883 31 3 H 1S 0.22072 -0.11374 -0.21307 -0.08681 0.01133 32 2S -0.15748 -0.11469 -0.25514 0.06392 -0.18636 33 4 C 1S 0.03003 0.04441 -0.03661 0.04851 -0.01589 34 2S -0.06269 0.16535 -0.23081 0.09083 -0.15978 35 2PX 0.15614 -0.01135 -0.02714 0.04976 0.21523 36 2PY -0.02028 0.10878 0.14669 0.11543 0.00753 37 2PZ -0.05201 -0.04766 -0.08634 -0.09522 -0.00761 38 3S 0.10123 -1.11811 1.30847 -0.99465 1.29242 39 3PX 0.20487 -0.14756 -0.55103 -0.02001 0.34872 40 3PY 0.16701 0.08478 0.87175 0.01428 0.33060 41 3PZ 0.05857 -0.57253 0.82643 -0.28974 0.72372 42 4XX -0.06228 -0.24781 -0.15342 -0.42281 -0.17334 43 4YY -0.19391 0.12569 0.52149 0.15772 0.03066 44 4ZZ 0.31846 0.12884 -0.32647 0.31088 0.15827 45 4XY -0.08971 0.13386 -0.35740 0.10058 -0.19103 46 4XZ 0.00586 -0.16427 -0.10989 -0.09339 0.18267 47 4YZ 0.41440 0.17563 -0.06233 0.04559 -0.03883 48 5 H 1S -0.22072 -0.11373 0.21307 -0.08681 -0.01134 49 2S 0.15749 -0.11465 0.25514 0.06389 0.18635 50 6 H 1S 0.00564 0.02221 -0.05823 0.01594 -0.03624 51 2S -0.29105 0.07466 0.19442 0.00497 -0.45461 52 7 C 1S -0.01204 -0.04880 0.00203 0.01513 0.02353 53 2S 0.16603 -0.20563 0.29079 0.00721 0.03363 54 2PX 0.01581 0.04140 0.00365 0.03820 0.00563 55 2PY 0.02063 -0.09684 0.07575 0.02333 -0.17183 56 2PZ -0.10847 -0.11122 -0.02898 0.07914 -0.11984 57 3S 0.57916 0.87353 -0.47668 -0.33682 0.53630 58 3PX -0.13994 -0.12846 0.01663 -0.17263 0.00801 59 3PY 0.22794 -0.10053 -0.10609 0.08264 -0.35190 60 3PZ -0.03217 -0.61008 0.21805 0.13246 -0.46636 61 4XX -0.10802 -0.29471 -0.20119 0.11717 0.32084 62 4YY 0.07761 -0.13166 0.29146 0.02606 -0.55306 63 4ZZ -0.06404 0.40448 -0.17656 -0.12048 0.28027 64 4XY -0.02549 0.01140 -0.00465 0.04788 0.02531 65 4XZ 0.18800 0.01341 -0.17892 0.07286 -0.07674 66 4YZ 0.04402 0.24994 0.22803 -0.09630 -0.22519 67 8 H 1S 0.06041 0.01841 0.05551 -0.06114 -0.19254 68 2S -0.13377 0.01012 -0.00557 -0.05118 0.06500 69 9 H 1S -0.03431 0.05077 0.19329 0.01045 -0.10028 70 2S 0.03563 0.13638 -0.08449 0.12446 -0.00062 71 10 C 1S 0.01204 -0.04880 -0.00202 0.01512 -0.02353 72 2S -0.16601 -0.20570 -0.29079 0.00721 -0.03363 73 2PX -0.01582 0.04140 -0.00365 0.03820 -0.00562 74 2PY 0.02061 0.09685 0.07575 -0.02334 -0.17184 75 2PZ 0.10849 -0.11120 0.02899 0.07913 0.11983 76 3S -0.57925 0.87363 0.47663 -0.33673 -0.53633 77 3PX 0.13994 -0.12848 -0.01663 -0.17264 -0.00801 78 3PY 0.22792 0.10051 -0.10609 -0.08268 -0.35194 79 3PZ 0.03224 -0.61013 -0.21804 0.13243 0.46633 80 4XX 0.10805 -0.29470 0.20121 0.11717 -0.32083 81 4YY -0.07761 -0.13164 -0.29148 0.02605 0.55309 82 4ZZ 0.06400 0.40446 0.17657 -0.12047 -0.28030 83 4XY -0.02547 -0.01141 -0.00466 -0.04788 0.02528 84 4XZ -0.18800 0.01340 0.17890 0.07286 0.07674 85 4YZ 0.04404 -0.24995 0.22801 0.09632 -0.22512 86 11 H 1S -0.06041 0.01838 -0.05552 -0.06114 0.19253 87 2S 0.13377 0.01014 0.00557 -0.05118 -0.06499 88 12 H 1S 0.03431 0.05076 -0.19329 0.01044 0.10028 89 2S -0.03563 0.13640 0.08449 0.12446 0.00063 90 13 C 1S -0.06728 0.02065 -0.03305 -0.03448 -0.02414 91 2S -0.28566 0.08014 -0.43875 -0.14441 -0.15304 92 2PX -0.04372 0.05895 0.07000 -0.12273 -0.05354 93 2PY 0.10901 0.03706 0.11799 -0.10606 -0.07862 94 2PZ 0.02169 -0.03191 -0.02373 0.07017 0.03735 95 3S 3.64404 -0.53169 2.25606 0.77234 2.23872 96 3PX -1.51540 0.31147 -0.78376 -0.39757 -1.05431 97 3PY 1.18356 0.06717 1.12655 -0.15440 0.76122 98 3PZ 0.79869 -0.10899 0.43838 0.25305 0.62686 99 4XX 0.19279 -0.07594 -0.00128 0.15063 -0.03603 100 4YY 0.18334 0.05541 0.23764 -0.02509 -0.12021 101 4ZZ -0.39270 0.00736 -0.08114 -0.07551 0.11904 102 4XY -0.00279 -0.06425 -0.21728 0.21000 -0.15275 103 4XZ -0.23699 0.16523 -0.18892 -0.26654 -0.22607 104 4YZ 0.19746 0.04143 0.07603 -0.13173 -0.11099 105 14 H 1S -0.10611 0.02619 -0.10713 -0.00125 -0.01051 106 2S 0.53050 -0.07349 0.40458 0.09118 0.36718 107 15 C 1S -0.03682 -0.00812 -0.00354 -0.00267 -0.06071 108 2S -0.63180 -0.06664 0.26771 -0.07270 -0.88327 109 2PX 0.18138 -0.04740 0.01988 -0.17765 0.01725 110 2PY 0.06940 0.00975 -0.08859 0.02255 0.12393 111 2PZ -0.05432 -0.23737 -0.07735 0.04780 -0.09104 112 3S 2.33778 0.39080 0.24106 0.07411 3.16028 113 3PX 0.37851 -0.06421 0.13616 -0.72609 -0.04638 114 3PY -1.37250 -0.24133 0.03182 -0.01995 -1.78388 115 3PZ -0.30259 -0.88194 0.14550 0.23371 0.24369 116 4XX -0.04505 0.47132 -0.01057 -0.23946 0.28814 117 4YY 0.12176 -0.02019 -0.16449 -0.04615 0.04576 118 4ZZ 0.08671 -0.43613 0.04043 0.30550 -0.12716 119 4XY -0.09527 -0.00862 -0.22377 0.38596 -0.08098 120 4XZ -0.31279 0.22065 0.11407 0.46596 0.12534 121 4YZ 0.15981 0.45772 0.01484 -0.05808 -0.16078 122 16 H 1S -0.00564 0.02222 0.05823 0.01594 0.03624 123 2S 0.29105 0.07468 -0.19443 0.00495 0.45461 124 17 C 1S 0.06727 0.02065 0.03304 -0.03448 0.02414 125 2S 0.28564 0.08021 0.43876 -0.14444 0.15304 126 2PX 0.04371 0.05895 -0.07001 -0.12273 0.05354 127 2PY 0.10902 -0.03704 0.11799 0.10605 -0.07861 128 2PZ -0.02167 -0.03191 0.02375 0.07018 -0.03736 129 3S -3.64394 -0.53219 -2.25602 0.77263 -2.23870 130 3PX 1.51533 0.31169 0.78374 -0.39769 1.05428 131 3PY 1.18365 -0.06696 1.12661 0.15426 0.76129 132 3PZ -0.79858 -0.10911 -0.43828 0.25312 -0.62680 133 4XX -0.19277 -0.07596 0.00128 0.15064 0.03604 134 4YY -0.18337 0.05540 -0.23766 -0.02510 0.12022 135 4ZZ 0.39272 0.00739 0.08116 -0.07552 -0.11906 136 4XY -0.00283 0.06422 -0.21730 -0.20996 -0.15277 137 4XZ 0.23695 0.16527 0.18888 -0.26657 0.22606 138 4YZ 0.19743 -0.04141 0.07601 0.13173 -0.11097 139 18 H 1S 0.10610 0.02620 0.10712 -0.00126 0.01051 140 2S -0.53049 -0.07357 -0.40458 0.09122 -0.36718 141 19 O 1S -0.02057 -0.02200 -0.01340 -0.02898 -0.03000 142 2S -0.20504 -0.35753 0.04557 -0.35469 -0.26905 143 2PX -0.01414 -0.03414 0.03795 0.01181 0.01573 144 2PY -0.00158 -0.01701 0.02571 -0.02910 -0.00305 145 2PZ 0.01217 0.00149 -0.00113 0.01683 0.01427 146 3S 0.62626 1.22208 -0.22634 1.29466 0.74976 147 3PX 0.14116 0.28582 -0.31902 0.10522 -0.12024 148 3PY 0.12867 0.36488 0.01226 0.53455 0.36867 149 3PZ -0.09173 0.01659 0.07785 -0.07975 -0.00932 150 4XX 0.20152 -0.02709 -0.06594 -0.10443 -0.03366 151 4YY -0.09441 0.08164 0.01459 0.09108 0.10446 152 4ZZ -0.21421 -0.17129 0.01552 -0.09881 -0.16281 153 4XY -0.19471 0.02418 -0.16765 0.05353 -0.12668 154 4XZ -0.20086 -0.04584 -0.17672 -0.28349 -0.29560 155 4YZ -0.01547 -0.02884 0.16325 -0.01991 0.14159 156 20 C 1S 0.00000 0.01398 0.00000 0.02819 0.00000 157 2S -0.00001 0.01861 0.00000 -0.11857 -0.00001 158 2PX 0.00000 -0.07539 -0.00001 -0.15528 -0.00002 159 2PY 0.17327 0.00000 0.20983 -0.00002 0.37553 160 2PZ 0.00000 0.08510 0.00001 0.13395 0.00001 161 3S 0.00005 -0.68764 -0.00006 -0.98011 -0.00007 162 3PX 0.00001 -0.37114 -0.00001 -0.28090 -0.00002 163 3PY 0.08995 -0.00001 0.26091 -0.00001 0.38083 164 3PZ 0.00000 0.21002 0.00001 0.32722 0.00002 165 4XX -0.00001 0.08991 0.00001 0.13787 0.00001 166 4YY 0.00002 0.03212 -0.00001 -0.09841 -0.00001 167 4ZZ 0.00000 -0.15093 0.00001 0.02065 0.00000 168 4XY -0.06776 -0.00001 0.19596 0.00001 0.28645 169 4XZ 0.00001 0.20944 0.00001 0.24364 0.00002 170 4YZ -0.25002 0.00000 -0.14797 0.00002 -0.29967 171 21 H 1S 0.00000 -0.06981 0.00000 -0.05083 0.00000 172 2S 0.00000 0.00969 0.00001 0.10188 0.00001 173 22 H 1S 0.00000 0.12825 0.00000 0.03525 0.00000 174 2S -0.00001 -0.06811 0.00000 -0.00394 0.00000 175 23 O 1S 0.02057 -0.02199 0.01339 -0.02898 0.03000 176 2S 0.20505 -0.35754 -0.04560 -0.35470 0.26901 177 2PX 0.01414 -0.03414 -0.03795 0.01182 -0.01573 178 2PY -0.00158 0.01701 0.02571 0.02910 -0.00304 179 2PZ -0.01217 0.00148 0.00112 0.01684 -0.01428 180 3S -0.62631 1.22211 0.22641 1.29470 -0.74961 181 3PX -0.14115 0.28583 0.31899 0.10523 0.12022 182 3PY 0.12867 -0.36489 0.01223 -0.53455 0.36860 183 3PZ 0.09170 0.01661 -0.07783 -0.07977 0.00933 184 4XX -0.20154 -0.02711 0.06594 -0.10440 0.03365 185 4YY 0.09442 0.08166 -0.01460 0.09107 -0.10446 186 4ZZ 0.21422 -0.17128 -0.01551 -0.09883 0.16281 187 4XY -0.19476 -0.02420 -0.16764 -0.05349 -0.12667 188 4XZ 0.20086 -0.04582 0.17670 -0.28353 0.29557 189 4YZ -0.01545 0.02883 0.16324 0.01990 0.14158 171 172 173 174 175 V V V V V Eigenvalues -- 2.77714 2.82171 2.82568 2.86896 2.89868 1 1 C 1S 0.03079 -0.00167 -0.01378 0.06440 0.04121 2 2S -0.02665 -0.13098 -0.12771 1.31160 0.47797 3 2PX 0.00384 0.05395 -0.07450 0.06160 0.17219 4 2PY -0.04036 -0.02371 0.00469 0.15591 0.05517 5 2PZ -0.04791 0.00146 -0.20776 0.06678 -0.00116 6 3S -0.19904 0.36050 0.68234 -4.58674 -1.96496 7 3PX -0.22099 0.07791 -0.38379 0.52775 1.14271 8 3PY -0.05251 0.15060 0.27123 -2.35227 -0.95559 9 3PZ -0.20168 -0.08290 -0.99126 -0.32186 -0.58645 10 4XX 0.14103 0.04447 0.38571 -0.03758 0.00028 11 4YY 0.23775 0.05158 -0.01535 -0.28497 0.19094 12 4ZZ -0.33125 -0.03689 -0.33942 -0.07012 -0.27034 13 4XY -0.06486 0.11337 -0.10735 -0.05851 0.39134 14 4XZ -0.05461 -0.09912 0.30448 -0.08701 -0.25966 15 4YZ -0.00899 -0.02830 -0.36175 -0.01940 -0.15835 16 2 C 1S -0.00099 0.01431 -0.01701 0.09338 0.05316 17 2S -0.00671 0.01112 -0.08964 0.81011 0.53153 18 2PX -0.05083 0.16153 0.17835 -0.02523 -0.05882 19 2PY -0.00704 -0.10205 0.07433 0.09570 -0.04237 20 2PZ -0.00732 -0.02293 0.02266 0.01180 -0.02204 21 3S 0.05425 -0.41841 0.63821 -5.27051 -2.99936 22 3PX 0.03050 0.18607 0.68693 -0.07638 -0.17253 23 3PY 0.22033 -0.05598 0.41436 1.40403 0.61664 24 3PZ 0.35437 -0.18495 0.43410 -1.88361 -1.25930 25 4XX -0.15078 -0.06873 0.24364 -0.04502 -0.23014 26 4YY 0.13217 -0.04946 -0.32122 -0.19218 0.15844 27 4ZZ 0.07491 0.11858 0.02968 0.12186 -0.03378 28 4XY -0.33077 0.24847 0.28893 0.05688 -0.27292 29 4XZ 0.00148 0.12284 0.36538 0.04307 -0.16080 30 4YZ 0.14476 -0.08308 0.07604 0.12265 0.05877 31 3 H 1S 0.04706 -0.04064 0.02981 0.04716 0.03364 32 2S 0.09844 0.00543 0.04906 -0.31585 -0.21994 33 4 C 1S 0.00098 0.01433 0.01700 -0.09338 -0.05316 34 2S 0.00670 0.01123 0.08963 -0.81012 -0.53151 35 2PX 0.05081 0.16140 -0.17844 0.02523 0.05878 36 2PY -0.00705 0.10211 0.07426 0.09570 -0.04238 37 2PZ 0.00732 -0.02296 -0.02264 -0.01179 0.02206 38 3S -0.05418 -0.41927 -0.63799 5.27053 2.99953 39 3PX -0.03052 0.18552 -0.68704 0.07641 0.17248 40 3PY 0.22034 0.05629 0.41436 1.40394 0.61655 41 3PZ -0.35433 -0.18548 -0.43397 1.88372 1.25941 42 4XX 0.15080 -0.06890 -0.24362 0.04502 0.23019 43 4YY -0.13218 -0.04923 0.32127 0.19216 -0.15848 44 4ZZ -0.07491 0.11856 -0.02974 -0.12184 0.03377 45 4XY -0.33074 -0.24824 0.28912 0.05687 -0.27291 46 4XZ -0.00151 0.12257 -0.36542 -0.04308 0.16072 47 4YZ 0.14475 0.08319 0.07600 0.12266 0.05875 48 5 H 1S -0.04705 -0.04068 -0.02978 -0.04715 -0.03363 49 2S -0.09844 0.00538 -0.04907 0.31587 0.21994 50 6 H 1S -0.10320 -0.03329 0.00204 0.09088 -0.08776 51 2S -0.02418 0.06631 0.03361 -0.52772 -0.10171 52 7 C 1S -0.01293 -0.00543 -0.00856 -0.01137 -0.01361 53 2S -0.03614 -0.02936 -0.03353 0.05836 -0.00502 54 2PX 0.00395 0.00827 0.00826 0.01352 -0.00940 55 2PY -0.07373 -0.00988 -0.13881 -0.03057 -0.07314 56 2PZ -0.07910 0.00215 -0.10449 -0.19061 -0.14088 57 3S 0.30827 0.04353 0.14185 1.58892 0.98751 58 3PX 0.13060 -0.04533 0.10326 0.04844 -0.00829 59 3PY -0.22492 -0.00321 -0.61909 -0.07837 -0.25231 60 3PZ -0.20574 -0.00948 -0.58554 -0.56458 -0.51265 61 4XX -0.04221 0.00222 -0.07720 -0.01204 -0.06886 62 4YY -0.19978 -0.01431 -0.42810 -0.12913 -0.17698 63 4ZZ 0.20620 0.00324 0.49025 0.10374 0.22453 64 4XY -0.03153 -0.01531 -0.00319 0.06492 0.01377 65 4XZ -0.09244 0.01850 -0.00524 -0.14046 -0.00635 66 4YZ 0.24626 0.01885 0.20340 -0.04979 0.15680 67 8 H 1S 0.02290 0.01567 0.03874 -0.13707 -0.02030 68 2S -0.03316 -0.04650 0.01079 -0.03988 -0.01814 69 9 H 1S 0.01838 -0.01385 0.00407 -0.00698 -0.01275 70 2S -0.08632 0.02577 0.02432 -0.13715 -0.09291 71 10 C 1S 0.01293 -0.00543 0.00856 0.01137 0.01362 72 2S 0.03614 -0.02936 0.03355 -0.05834 0.00503 73 2PX -0.00395 0.00827 -0.00827 -0.01352 0.00940 74 2PY -0.07374 0.00977 -0.13883 -0.03059 -0.07315 75 2PZ 0.07909 0.00223 0.10448 0.19061 0.14087 76 3S -0.30829 0.04362 -0.14189 -1.58895 -0.98753 77 3PX -0.13059 -0.04546 -0.10321 -0.04843 0.00830 78 3PY -0.22494 0.00272 -0.61914 -0.07841 -0.25235 79 3PZ 0.20574 -0.00912 0.58550 0.56460 0.51264 80 4XX 0.04221 0.00229 0.07720 0.01204 0.06886 81 4YY 0.19975 -0.01399 0.42809 0.12913 0.17697 82 4ZZ -0.20617 0.00287 -0.49022 -0.10375 -0.22452 83 4XY -0.03154 0.01530 -0.00321 0.06490 0.01377 84 4XZ 0.09243 0.01848 0.00523 0.14045 0.00634 85 4YZ 0.24630 -0.01868 0.20349 -0.04976 0.15683 86 11 H 1S -0.02290 0.01561 -0.03875 0.13708 0.02030 87 2S 0.03316 -0.04651 -0.01076 0.03988 0.01814 88 12 H 1S -0.01838 -0.01385 -0.00406 0.00698 0.01276 89 2S 0.08632 0.02576 -0.02434 0.13714 0.09291 90 13 C 1S 0.04943 0.01387 0.00198 -0.02403 -0.00141 91 2S -0.07117 0.03623 0.08368 -0.15058 0.15466 92 2PX -0.01682 0.03665 0.01755 -0.09153 0.07616 93 2PY -0.48087 0.01559 0.08941 -0.09615 0.47333 94 2PZ 0.00729 -0.02679 0.00433 0.07152 -0.03186 95 3S -1.79784 -0.30629 -0.34580 2.65414 1.31867 96 3PX 0.13302 0.16588 0.40798 -1.09472 0.12826 97 3PY -1.13529 0.04321 0.02583 1.06123 1.48250 98 3PZ -0.00291 -0.05052 -0.00267 0.59447 -0.07434 99 4XX 0.35300 -0.07318 -0.08786 0.08526 -0.47660 100 4YY -0.75070 0.03839 0.13422 -0.15120 0.76656 101 4ZZ 0.35592 0.04107 -0.04300 0.02631 -0.15275 102 4XY 0.21206 -0.02834 0.03208 -0.40633 -0.03853 103 4XZ 0.08601 0.06926 0.06198 -0.16958 0.25243 104 4YZ -0.03211 0.01063 0.10079 0.22001 0.03567 105 14 H 1S 0.11161 0.02315 -0.00318 -0.17070 0.11841 106 2S -0.18232 -0.02920 -0.08056 0.46246 0.13664 107 15 C 1S -0.03079 -0.00166 0.01378 -0.06440 -0.04121 108 2S 0.02667 -0.13079 0.12780 -1.31161 -0.47795 109 2PX -0.00385 0.05403 0.07446 -0.06160 -0.17220 110 2PY -0.04037 0.02370 0.00466 0.15591 0.05517 111 2PZ 0.04791 0.00162 0.20776 -0.06676 0.00116 112 3S 0.19898 0.35967 -0.68253 4.58671 1.96486 113 3PX 0.22100 0.07835 0.38373 -0.52773 -1.14271 114 3PY -0.05251 -0.15025 0.27124 -2.35225 -0.95559 115 3PZ 0.20171 -0.08222 0.99134 0.32170 0.58641 116 4XX -0.14104 0.04417 -0.38573 0.03757 -0.00030 117 4YY -0.23776 0.05157 0.01535 0.28497 -0.19090 118 4ZZ 0.33127 -0.03662 0.33940 0.07012 0.27032 119 4XY -0.06485 -0.11346 -0.10726 -0.05852 0.39134 120 4XZ 0.05461 -0.09940 -0.30442 0.08700 0.25971 121 4YZ -0.00905 0.02806 -0.36180 -0.01938 -0.15839 122 16 H 1S 0.10321 -0.03328 -0.00201 -0.09089 0.08775 123 2S 0.02418 0.06626 -0.03365 0.52770 0.10169 124 17 C 1S -0.04943 0.01387 -0.00199 0.02403 0.00140 125 2S 0.07117 0.03618 -0.08369 0.15057 -0.15468 126 2PX 0.01682 0.03664 -0.01758 0.09153 -0.07617 127 2PY -0.48086 -0.01556 0.08942 -0.09614 0.47333 128 2PZ -0.00732 -0.02679 -0.00431 -0.07153 0.03190 129 3S 1.79788 -0.30579 0.34598 -2.65411 -1.31859 130 3PX -0.13302 0.16556 -0.40807 1.09468 -0.12834 131 3PY -1.13529 -0.04339 0.02586 1.06128 1.48248 132 3PZ 0.00283 -0.05052 0.00270 -0.59437 0.07447 133 4XX -0.35300 -0.07317 0.08790 -0.08524 0.47662 134 4YY 0.75070 0.03837 -0.13426 0.15116 -0.76657 135 4ZZ -0.35593 0.04109 0.04299 -0.02628 0.15274 136 4XY 0.21204 0.02844 0.03207 -0.40635 -0.03849 137 4XZ -0.08600 0.06922 -0.06202 0.16954 -0.25244 138 4YZ -0.03201 -0.01057 0.10078 0.22003 0.03559 139 18 H 1S -0.11161 0.02312 0.00317 0.17070 -0.11841 140 2S 0.18233 -0.02911 0.08058 -0.46244 -0.13662 141 19 O 1S -0.00287 -0.05273 -0.00058 0.03025 0.00068 142 2S 0.01395 -0.45144 -0.03680 0.67116 0.23744 143 2PX -0.01609 0.01803 -0.01341 0.01251 0.00085 144 2PY 0.02381 0.04850 -0.00301 0.00243 0.03721 145 2PZ -0.00518 -0.00329 0.00402 0.01986 0.00272 146 3S 0.02255 1.71831 0.09770 -2.37413 -0.87186 147 3PX 0.22086 -0.05458 -0.12781 -0.32747 -0.21160 148 3PY -0.20809 0.45949 0.09176 -0.80211 -0.35607 149 3PZ -0.05199 0.19732 0.15622 -0.25921 -0.05348 150 4XX 0.24378 0.18064 -0.19427 0.05729 0.10512 151 4YY -0.21910 -0.29540 0.15890 -0.29277 -0.16502 152 4ZZ -0.06598 -0.10991 0.03438 0.21726 -0.00859 153 4XY -0.11246 -0.37081 -0.05388 0.22100 -0.10455 154 4XZ -0.00280 -0.48184 0.03350 0.12321 -0.00109 155 4YZ 0.02815 0.33735 0.01990 -0.31018 -0.01796 156 20 C 1S 0.00000 0.06178 -0.00002 0.00000 0.00000 157 2S 0.00002 -0.24474 0.00009 -0.00002 -0.00001 158 2PX 0.00001 -0.23390 0.00009 0.00000 -0.00002 159 2PY -0.06238 0.00005 0.10842 -0.69000 -0.14399 160 2PZ -0.00001 0.23895 -0.00010 0.00000 0.00002 161 3S 0.00008 -1.66300 0.00069 -0.00001 -0.00012 162 3PX 0.00001 -0.16972 0.00008 0.00004 -0.00001 163 3PY -0.15560 0.00006 0.17656 -0.52277 -0.07740 164 3PZ -0.00001 0.15851 -0.00006 0.00001 0.00003 165 4XX -0.00002 0.50401 -0.00020 0.00003 0.00003 166 4YY 0.00002 -0.86613 0.00035 -0.00004 -0.00005 167 4ZZ -0.00001 0.46332 -0.00018 0.00001 0.00001 168 4XY -0.17425 0.00009 0.16895 -0.53533 -0.16503 169 4XZ 0.00000 -0.02318 0.00001 -0.00001 0.00001 170 4YZ 0.01795 -0.00004 -0.07933 0.42261 0.02916 171 21 H 1S 0.00000 -0.05291 0.00002 0.00000 0.00000 172 2S -0.00001 0.23508 -0.00009 0.00002 0.00002 173 22 H 1S 0.00000 -0.06157 0.00002 0.00000 0.00000 174 2S -0.00001 0.25223 -0.00010 0.00000 0.00001 175 23 O 1S 0.00288 -0.05272 0.00062 -0.03025 -0.00069 176 2S -0.01390 -0.45136 0.03713 -0.67116 -0.23741 177 2PX 0.01609 0.01805 0.01339 -0.01250 -0.00084 178 2PY 0.02381 -0.04850 -0.00298 0.00243 0.03721 179 2PZ 0.00518 -0.00329 -0.00401 -0.01986 -0.00272 180 3S -0.02272 1.71806 -0.09894 2.37413 0.87182 181 3PX -0.22085 -0.05454 0.12794 0.32746 0.21143 182 3PY -0.20805 -0.45938 0.09213 -0.80210 -0.35612 183 3PZ 0.05197 0.19720 -0.15642 0.25923 0.05357 184 4XX -0.24379 0.18076 0.19418 -0.05729 -0.10519 185 4YY 0.21911 -0.29550 -0.15870 0.29276 0.16505 186 4ZZ 0.06601 -0.10991 -0.03432 -0.21727 0.00860 187 4XY -0.11251 0.37079 -0.05419 0.22103 -0.10447 188 4XZ 0.00282 -0.48183 -0.03313 -0.12322 0.00109 189 4YZ 0.02817 -0.33734 0.02017 -0.31020 -0.01802 176 177 178 179 180 V V V V V Eigenvalues -- 2.92679 2.99071 3.15593 4.01864 4.17455 1 1 C 1S -0.00989 -0.06536 -0.08900 -0.02885 -0.16584 2 2S -0.14125 -0.51826 -1.30352 0.07153 0.82763 3 2PX 0.03354 0.15181 -0.00412 -0.03043 0.00185 4 2PY -0.03356 -0.00033 -0.12463 -0.01499 -0.01345 5 2PZ 0.01333 -0.14666 -0.16686 -0.03287 0.01533 6 3S 0.68289 3.17075 5.40412 0.44785 0.66841 7 3PX 0.07908 0.04135 -0.62792 0.08042 0.00772 8 3PY 0.36325 1.30026 2.62012 0.23357 0.21240 9 3PZ -0.15639 0.02674 -0.04025 -0.07195 -0.05728 10 4XX -0.01620 0.41466 0.33369 -0.02616 -0.52176 11 4YY -0.01084 -0.28144 -0.00599 -0.08431 -0.68540 12 4ZZ 0.05578 -0.05821 0.08650 -0.08412 -0.46700 13 4XY 0.10915 0.10371 0.01126 0.02382 -0.00084 14 4XZ -0.11376 -0.28811 -0.06195 0.01467 0.00289 15 4YZ -0.05079 0.01206 -0.12219 -0.03802 0.01271 16 2 C 1S 0.05336 -0.03384 -0.12439 -0.04825 -0.13702 17 2S -0.12237 -0.56712 -0.80453 0.49257 0.87202 18 2PX 0.37110 0.10126 -0.30600 0.04887 0.03487 19 2PY -0.11666 -0.10323 0.15103 -0.06083 -0.02583 20 2PZ -0.13316 -0.09880 0.11390 -0.02683 -0.00570 21 3S -1.37244 2.56815 6.69643 -0.94491 0.26872 22 3PX 0.62706 0.17288 -0.60211 0.45200 -0.11573 23 3PY -0.22730 -0.95385 -0.90136 -0.07390 0.04414 24 3PZ -0.48677 1.31479 2.80812 -0.30998 -0.10461 25 4XX -0.35449 -0.24076 0.59562 -0.26484 -0.57414 26 4YY 0.23125 0.34678 -0.30782 -0.16579 -0.47186 27 4ZZ 0.18075 0.07182 -0.09792 -0.19594 -0.56668 28 4XY 0.23407 0.06746 -0.17380 -0.05605 0.05387 29 4XZ 0.42903 0.01558 -0.29563 0.04326 0.03360 30 4YZ -0.10322 0.02359 0.07556 0.01763 0.02002 31 3 H 1S -0.03912 0.03321 0.01867 0.06464 0.06635 32 2S -0.00067 0.36781 0.39857 -0.01997 -0.18638 33 4 C 1S 0.05335 0.03385 0.12439 -0.04825 -0.13702 34 2S -0.12241 0.56712 0.80453 0.49253 0.87208 35 2PX 0.37112 -0.10125 0.30597 0.04886 0.03487 36 2PY 0.11667 -0.10323 0.15103 0.06083 0.02582 37 2PZ -0.13316 0.09879 -0.11389 -0.02683 -0.00570 38 3S -1.37212 -2.56821 -6.69635 -0.94474 0.26852 39 3PX 0.62710 -0.17289 0.60201 0.45191 -0.11568 40 3PY 0.22737 -0.95378 -0.90122 0.07396 -0.04418 41 3PZ -0.48665 -1.31487 -2.80819 -0.30988 -0.10469 42 4XX -0.35444 0.24075 -0.59558 -0.26482 -0.57416 43 4YY 0.23122 -0.34678 0.30781 -0.16577 -0.47189 44 4ZZ 0.18073 -0.07181 0.09789 -0.19592 -0.56671 45 4XY -0.23416 0.06747 -0.17381 0.05605 -0.05387 46 4XZ 0.42910 -0.01558 0.29564 0.04325 0.03360 47 4YZ 0.10323 0.02359 0.07559 -0.01763 -0.02001 48 5 H 1S -0.03911 -0.03322 -0.01867 0.06465 0.06635 49 2S -0.00064 -0.36782 -0.39859 -0.01993 -0.18640 50 6 H 1S 0.02243 0.09958 0.03852 0.01394 0.11761 51 2S 0.11125 0.10411 0.53777 0.07954 -0.10090 52 7 C 1S -0.00874 -0.00070 0.00942 0.04906 -0.23534 53 2S -0.00718 -0.07632 -0.21344 -0.36998 1.41106 54 2PX -0.02397 -0.00821 0.00515 0.01248 0.00310 55 2PY 0.01571 0.02161 0.01523 -0.03559 0.02734 56 2PZ 0.02314 0.09428 0.18697 0.00146 0.01446 57 3S 0.04039 -0.71939 -1.37025 -0.18403 0.71039 58 3PX 0.03659 0.01620 -0.19710 -0.11891 -0.01575 59 3PY -0.05252 0.04465 -0.04241 0.04953 -0.08879 60 3PZ 0.02791 0.17331 0.36242 -0.00095 0.09807 61 4XX 0.01562 0.00124 0.08351 0.21502 -0.94044 62 4YY -0.03962 0.01126 0.01509 0.18928 -0.80645 63 4ZZ -0.02760 0.00295 0.02495 0.20460 -0.90813 64 4XY -0.02505 -0.05361 -0.05791 -0.00051 0.00238 65 4XZ 0.05482 -0.01913 0.05538 0.03185 -0.00767 66 4YZ -0.00465 -0.05737 -0.04070 0.01201 0.04428 67 8 H 1S 0.02363 0.04683 0.06079 -0.00868 0.08954 68 2S -0.01457 0.08632 -0.01722 -0.00805 -0.25158 69 9 H 1S -0.04601 0.00284 0.01305 -0.01289 0.09790 70 2S -0.02337 0.06421 0.20442 0.10585 -0.24475 71 10 C 1S -0.00874 0.00069 -0.00942 0.04907 -0.23534 72 2S -0.00719 0.07631 0.21343 -0.37009 1.41106 73 2PX -0.02397 0.00821 -0.00515 0.01249 0.00310 74 2PY -0.01572 0.02162 0.01525 0.03559 -0.02734 75 2PZ 0.02316 -0.09427 -0.18697 0.00147 0.01445 76 3S 0.04028 0.71941 1.37028 -0.18396 0.71044 77 3PX 0.03658 -0.01621 0.19708 -0.11899 -0.01575 78 3PY 0.05252 0.04466 -0.04238 -0.04958 0.08878 79 3PZ 0.02795 -0.17331 -0.36243 -0.00102 0.09806 80 4XX 0.01562 -0.00124 -0.08351 0.21506 -0.94044 81 4YY -0.03961 -0.01126 -0.01508 0.18933 -0.80645 82 4ZZ -0.02760 -0.00296 -0.02495 0.20464 -0.90813 83 4XY 0.02504 -0.05360 -0.05790 0.00051 -0.00238 84 4XZ 0.05481 0.01913 -0.05537 0.03185 -0.00768 85 4YZ 0.00466 -0.05738 -0.04070 -0.01201 -0.04427 86 11 H 1S 0.02363 -0.04683 -0.06079 -0.00870 0.08953 87 2S -0.01457 -0.08633 0.01721 -0.00804 -0.25158 88 12 H 1S -0.04600 -0.00285 -0.01306 -0.01289 0.09790 89 2S -0.02336 -0.06420 -0.20441 0.10589 -0.24475 90 13 C 1S 0.02254 0.04795 0.04928 -0.06974 -0.12031 91 2S 0.13750 0.14232 0.17207 0.63762 0.88521 92 2PX 0.03679 0.02495 0.09180 -0.00056 -0.00902 93 2PY 0.04177 -0.04859 0.06018 0.04097 0.04345 94 2PZ -0.02107 -0.02969 -0.07387 -0.01558 0.00876 95 3S -0.54017 -2.60674 -3.48721 -0.14263 0.08001 96 3PX 0.35184 1.34910 1.70524 0.22507 0.13346 97 3PY -0.02266 -0.72111 -1.14348 -0.01966 -0.06918 98 3PZ -0.08940 -0.73973 -0.69710 -0.04211 -0.07789 99 4XX -0.12092 0.04144 -0.09819 -0.36204 -0.46914 100 4YY 0.03121 -0.12450 0.10815 -0.29635 -0.46705 101 4ZZ 0.09008 0.10152 0.08920 -0.27350 -0.48644 102 4XY -0.03440 -0.60660 -0.16278 -0.00015 0.03893 103 4XZ 0.04816 0.18019 0.12793 0.01566 -0.00029 104 4YZ -0.00171 0.33274 0.06732 -0.00063 -0.02554 105 14 H 1S 0.01920 -0.29855 -0.10669 0.04881 0.05989 106 2S -0.08785 -0.28645 -0.46183 -0.12668 -0.15135 107 15 C 1S -0.00989 0.06536 0.08900 -0.02885 -0.16583 108 2S -0.14133 0.51826 1.30354 0.07150 0.82766 109 2PX 0.03352 -0.15181 0.00411 -0.03043 0.00185 110 2PY 0.03357 -0.00034 -0.12463 0.01500 0.01345 111 2PZ 0.01332 0.14665 0.16686 -0.03288 0.01534 112 3S 0.68313 -3.17071 -5.40415 0.44792 0.66828 113 3PX 0.07891 -0.04137 0.62792 0.08046 0.00774 114 3PY -0.36336 1.30021 2.62007 -0.23361 -0.21232 115 3PZ -0.15638 -0.02665 0.04044 -0.07199 -0.05731 116 4XX -0.01617 -0.41466 -0.33370 -0.02614 -0.52177 117 4YY -0.01087 0.28144 0.00601 -0.08431 -0.68540 118 4ZZ 0.05580 0.05821 -0.08653 -0.08412 -0.46701 119 4XY -0.10908 0.10368 0.01125 -0.02383 0.00084 120 4XZ -0.11371 0.28812 0.06194 0.01466 0.00289 121 4YZ 0.05078 0.01209 -0.12218 0.03803 -0.01273 122 16 H 1S 0.02244 -0.09958 -0.03851 0.01394 0.11761 123 2S 0.11126 -0.10410 -0.53774 0.07955 -0.10091 124 17 C 1S 0.02254 -0.04795 -0.04928 -0.06973 -0.12030 125 2S 0.13748 -0.14232 -0.17207 0.63763 0.88517 126 2PX 0.03678 -0.02495 -0.09180 -0.00056 -0.00902 127 2PY -0.04172 -0.04859 0.06017 -0.04097 -0.04346 128 2PZ -0.02107 0.02968 0.07387 -0.01558 0.00876 129 3S -0.54033 2.60671 3.48719 -0.14275 0.08010 130 3PX 0.35182 -1.34906 -1.70520 0.22514 0.13340 131 3PY 0.02287 -0.72118 -1.14355 0.01969 0.06914 132 3PZ -0.08938 0.73966 0.69700 -0.04214 -0.07786 133 4XX -0.12086 -0.04143 0.09819 -0.36205 -0.46912 134 4YY 0.03112 0.12444 -0.10817 -0.29635 -0.46703 135 4ZZ 0.09010 -0.10148 -0.08920 -0.27350 -0.48642 136 4XY 0.03437 -0.60659 -0.16277 0.00015 -0.03894 137 4XZ 0.04813 -0.18024 -0.12794 0.01567 -0.00030 138 4YZ 0.00170 0.33275 0.06731 0.00063 0.02554 139 18 H 1S 0.01919 0.29855 0.10669 0.04881 0.05989 140 2S -0.08788 0.28644 0.46182 -0.12670 -0.15133 141 19 O 1S -0.00874 -0.00746 0.01624 -0.37498 0.03298 142 2S -0.16919 -0.26081 -0.68662 -0.40425 -0.00316 143 2PX -0.05997 -0.01495 -0.03318 -0.05878 0.03606 144 2PY 0.05103 0.01029 0.02185 -0.11623 0.02119 145 2PZ 0.02331 -0.02660 -0.00313 0.00151 -0.01507 146 3S 0.48712 1.00482 2.19667 4.64767 -0.30375 147 3PX 1.30756 -0.01016 1.80364 0.31501 0.02095 148 3PY -0.39611 0.36922 0.13275 0.90389 -0.00792 149 3PZ -0.66388 0.36481 -0.59099 0.02180 0.01895 150 4XX 0.55189 -0.03923 0.68888 -1.12294 0.17791 151 4YY -0.43357 0.20857 -0.21469 -1.14050 0.10772 152 4ZZ -0.08523 -0.13502 -0.02242 -1.28746 0.12168 153 4XY 0.56895 -0.22494 0.41325 -0.01915 0.04434 154 4XZ -0.23782 0.13455 -0.21630 -0.09204 -0.05392 155 4YZ -0.34215 0.22932 -0.22030 0.08793 -0.00398 156 20 C 1S -0.06002 0.00000 0.00000 -0.11739 0.02182 157 2S 0.10934 0.00000 0.00001 0.94665 -0.03025 158 2PX 0.24970 -0.00001 0.00000 -0.12862 0.01413 159 2PY -0.00001 0.38841 -0.19418 0.00000 0.00000 160 2PZ -0.26251 0.00001 0.00000 0.08888 0.00618 161 3S 1.97464 -0.00005 -0.00006 -2.01818 -0.11778 162 3PX 0.43693 -0.00003 -0.00003 -0.59757 -0.09152 163 3PY -0.00001 0.37434 -0.74309 -0.00002 0.00001 164 3PZ -0.37904 0.00000 0.00001 0.59644 -0.05135 165 4XX -0.18641 0.00000 0.00000 -0.54663 0.06122 166 4YY 0.34386 -0.00001 -0.00001 -0.36947 0.02345 167 4ZZ -0.09383 0.00001 0.00000 -0.53168 0.06859 168 4XY -0.00003 0.30075 -0.21579 0.00000 0.00000 169 4XZ -0.21081 0.00000 0.00000 0.05566 0.02892 170 4YZ 0.00001 -0.26629 0.23487 0.00000 0.00000 171 21 H 1S -0.01652 0.00000 0.00000 0.21502 -0.02056 172 2S -0.08548 0.00000 -0.00001 0.01423 -0.02173 173 22 H 1S -0.10505 0.00000 0.00001 0.22747 -0.00812 174 2S -0.07386 0.00001 0.00000 -0.08183 0.11094 175 23 O 1S -0.00874 0.00745 -0.01624 -0.37500 0.03299 176 2S -0.16921 0.26078 0.68663 -0.40428 -0.00313 177 2PX -0.05997 0.01495 0.03318 -0.05879 0.03606 178 2PY -0.05103 0.01029 0.02185 0.11623 -0.02120 179 2PZ 0.02331 0.02660 0.00314 0.00151 -0.01507 180 3S 0.48721 -1.00470 -2.19666 4.64794 -0.30399 181 3PX 1.30754 0.01017 -1.80371 0.31509 0.02091 182 3PY 0.39610 0.36920 0.13269 -0.90391 0.00796 183 3PZ -0.66383 -0.36480 0.59096 0.02179 0.01896 184 4XX 0.55190 0.03925 -0.68894 -1.12298 0.17796 185 4YY -0.43355 -0.20860 0.21473 -1.14055 0.10777 186 4ZZ -0.08524 0.13500 0.02243 -1.28754 0.12174 187 4XY -0.56891 -0.22492 0.41324 0.01914 -0.04433 188 4XZ -0.23781 -0.13459 0.21629 -0.09204 -0.05391 189 4YZ 0.34212 0.22929 -0.22028 -0.08793 0.00398 181 182 183 184 185 V V V V V Eigenvalues -- 4.21397 4.26806 4.27414 4.41457 4.42803 1 1 C 1S -0.07264 0.02500 0.06847 0.03144 0.13738 2 2S -0.61884 -0.20799 -0.50318 -0.14123 -0.09984 3 2PX -0.04564 -0.00033 0.06693 -0.00415 -0.03241 4 2PY -0.04681 -0.01229 0.01848 -0.01237 0.08543 5 2PZ -0.08127 0.02484 -0.00608 0.02765 -0.00869 6 3S 3.23451 0.05422 -0.24176 -0.12128 -1.14605 7 3PX -0.36088 -0.09327 -0.18507 -0.02719 -0.06832 8 3PY 1.72028 0.17693 0.03027 0.09907 -0.73104 9 3PZ 0.20893 0.05274 0.06593 -0.20633 0.12073 10 4XX 0.16084 0.05283 0.33315 0.05437 0.32645 11 4YY -0.01959 0.11499 0.29513 0.12204 0.34110 12 4ZZ 0.00036 0.15629 0.29879 0.15366 0.30100 13 4XY -0.01022 -0.01726 0.06689 0.02097 -0.05786 14 4XZ -0.00941 -0.01333 -0.10072 -0.02246 0.05624 15 4YZ -0.02530 0.05868 0.00194 0.05270 0.01474 16 2 C 1S 0.06139 0.10282 0.19688 0.19187 -0.05254 17 2S -1.29853 -0.38888 -0.93619 -0.94415 0.35563 18 2PX -0.11595 -0.00960 -0.01805 -0.00412 -0.03584 19 2PY -0.04050 -0.04679 0.00125 -0.02989 0.01504 20 2PZ 0.05595 0.04419 0.03744 0.06823 -0.01056 21 3S 4.40033 -0.55738 -0.59674 -1.20052 0.40058 22 3PX -1.06961 0.18102 -0.33281 0.17643 -0.88129 23 3PY -0.74799 0.14318 0.08664 -0.04736 0.09579 24 3PZ 1.85510 -0.33160 0.01569 -0.32474 0.23997 25 4XX 0.63896 0.35652 0.73933 0.79086 -0.21767 26 4YY 0.53385 0.31176 0.63286 0.65657 -0.21956 27 4ZZ 0.47122 0.36003 0.75286 0.72638 -0.22692 28 4XY 0.03429 -0.02864 -0.02974 -0.04247 0.07309 29 4XZ -0.06638 0.03181 -0.05193 -0.02827 0.00755 30 4YZ -0.02739 -0.00829 -0.00311 -0.01571 0.02528 31 3 H 1S -0.12491 -0.07432 -0.06417 -0.06650 0.05020 32 2S 0.41122 -0.02387 0.16526 0.10486 -0.05332 33 4 C 1S -0.06139 0.10283 0.19688 0.19186 0.05256 34 2S 1.29851 -0.38906 -0.93612 -0.94406 -0.35576 35 2PX 0.11595 -0.00962 -0.01804 -0.00413 0.03584 36 2PY -0.04049 0.04679 -0.00125 0.02988 0.01505 37 2PZ -0.05595 0.04420 0.03744 0.06823 0.01057 38 3S -4.40039 -0.55681 -0.59692 -1.20046 -0.40079 39 3PX 1.06958 0.18089 -0.33273 0.17624 0.88131 40 3PY -0.74791 -0.14306 -0.08667 0.04737 0.09582 41 3PZ -1.85524 -0.33134 0.01561 -0.32477 -0.24005 42 4XX -0.63893 0.35661 0.73928 0.79081 0.21778 43 4YY -0.53383 0.31184 0.63282 0.65652 0.21966 44 4ZZ -0.47121 0.36010 0.75283 0.72634 0.22703 45 4XY 0.03430 0.02864 0.02974 0.04246 0.07310 46 4XZ 0.06639 0.03180 -0.05193 -0.02827 -0.00754 47 4YZ -0.02739 0.00829 0.00310 0.01570 0.02528 48 5 H 1S 0.12491 -0.07434 -0.06417 -0.06649 -0.05020 49 2S -0.41124 -0.02380 0.16524 0.10483 0.05332 50 6 H 1S 0.03486 -0.00572 -0.02536 0.00052 -0.06420 51 2S 0.37160 0.09812 0.08059 0.09602 -0.14536 52 7 C 1S -0.02283 -0.15777 0.00963 -0.20113 0.16196 53 2S 0.29405 0.80329 0.06148 0.84946 -1.06281 54 2PX -0.05022 -0.01082 0.03357 0.03228 -0.03568 55 2PY -0.00151 -0.00145 0.02250 -0.02996 0.04908 56 2PZ 0.06772 0.05626 0.00266 0.07049 -0.04381 57 3S -1.17200 0.59053 -0.09756 1.13822 -0.33746 58 3PX 0.17731 0.02963 -0.15761 -0.16324 0.30733 59 3PY -0.19295 0.01484 -0.02922 -0.02966 0.14165 60 3PZ 0.58931 -0.05064 0.09192 -0.22829 -0.23425 61 4XX -0.09282 -0.59380 0.02215 -0.73497 0.67361 62 4YY -0.15939 -0.52374 0.01565 -0.64145 0.73502 63 4ZZ -0.18070 -0.61973 -0.03666 -0.72706 0.64090 64 4XY -0.01630 -0.01229 -0.00313 0.00936 0.00940 65 4XZ 0.06317 0.00800 0.04241 0.02087 0.01947 66 4YZ 0.01360 -0.01612 -0.01882 -0.00299 -0.04489 67 8 H 1S 0.14424 0.05550 -0.00216 0.03699 -0.00834 68 2S -0.06622 -0.11427 -0.11280 -0.29850 0.28634 69 9 H 1S 0.00104 0.03560 0.01447 0.04593 -0.11415 70 2S -0.10163 -0.13619 0.05417 -0.07981 0.13456 71 10 C 1S 0.02282 -0.15777 0.00963 -0.20107 -0.16198 72 2S -0.29398 0.80335 0.06147 0.84913 1.06292 73 2PX 0.05021 -0.01082 0.03357 0.03228 0.03569 74 2PY -0.00151 0.00145 -0.02250 0.02994 0.04908 75 2PZ -0.06771 0.05627 0.00266 0.07048 0.04382 76 3S 1.17207 0.59038 -0.09751 1.13802 0.33762 77 3PX -0.17729 0.02965 -0.15759 -0.16327 -0.30737 78 3PY -0.19291 -0.01481 0.02920 0.02966 0.14164 79 3PZ -0.58932 -0.05055 0.09189 -0.22835 0.23423 80 4XX 0.09277 -0.59383 0.02216 -0.73476 -0.67370 81 4YY 0.15934 -0.52378 0.01566 -0.64120 -0.73510 82 4ZZ 0.18063 -0.61977 -0.03665 -0.72685 -0.64100 83 4XY -0.01628 0.01229 0.00313 -0.00937 0.00940 84 4XZ -0.06316 0.00801 0.04241 0.02087 -0.01946 85 4YZ 0.01360 0.01613 0.01883 0.00301 -0.04489 86 11 H 1S -0.14423 0.05552 -0.00216 0.03697 0.00834 87 2S 0.06620 -0.11428 -0.11279 -0.29844 -0.28639 88 12 H 1S -0.00105 0.03560 0.01446 0.04592 0.11416 89 2S 0.10161 -0.13621 0.05417 -0.07973 -0.13457 90 13 C 1S -0.05368 0.12344 -0.28578 0.07155 0.27204 91 2S 0.73517 -0.68295 1.60897 -0.34187 -1.36471 92 2PX 0.02545 -0.03087 0.09155 -0.02388 -0.09293 93 2PY -0.08559 -0.00861 0.05702 0.00152 0.22390 94 2PZ -0.03461 0.01151 -0.04366 0.00945 0.04316 95 3S -2.13362 -0.34045 1.04461 -0.28049 -1.59962 96 3PX 1.25277 0.12148 -0.26634 0.12323 0.10586 97 3PY -0.94186 -0.09890 0.01203 -0.04399 -0.53230 98 3PZ -0.49495 -0.07982 0.09693 -0.06699 0.00834 99 4XX -0.38303 0.48205 -1.09004 0.27656 0.98706 100 4YY -0.41464 0.42981 -1.00311 0.23660 1.23372 101 4ZZ -0.27629 0.44231 -1.11019 0.23775 1.00539 102 4XY -0.01493 -0.01678 -0.01039 -0.02409 -0.00620 103 4XZ 0.06014 0.02042 0.04096 0.03283 -0.00669 104 4YZ 0.02361 -0.00298 -0.00168 -0.00903 0.01827 105 14 H 1S -0.02542 -0.07401 0.12765 -0.03855 -0.10730 106 2S -0.48132 0.02749 -0.14988 -0.00395 0.14268 107 15 C 1S 0.07266 0.02499 0.06848 0.03146 -0.13737 108 2S 0.61875 -0.20807 -0.50317 -0.14124 0.09980 109 2PX 0.04563 -0.00034 0.06693 -0.00415 0.03241 110 2PY -0.04681 0.01229 -0.01848 0.01236 0.08543 111 2PZ 0.08128 0.02483 -0.00607 0.02764 0.00870 112 3S -3.23449 0.05471 -0.24191 -0.12156 1.14603 113 3PX 0.36085 -0.09332 -0.18506 -0.02717 0.06834 114 3PY 1.72022 -0.17720 -0.03020 -0.09889 -0.73107 115 3PZ -0.20880 0.05275 0.06591 -0.20632 -0.12082 116 4XX -0.16080 0.05285 0.33316 0.05443 -0.32642 117 4YY 0.01966 0.11498 0.29515 0.12210 -0.34107 118 4ZZ -0.00030 0.15627 0.29880 0.15369 -0.30096 119 4XY -0.01021 0.01726 -0.06688 -0.02096 -0.05786 120 4XZ 0.00941 -0.01334 -0.10072 -0.02245 -0.05625 121 4YZ -0.02531 -0.05868 -0.00194 -0.05270 0.01473 122 16 H 1S -0.03487 -0.00571 -0.02536 0.00051 0.06420 123 2S -0.37155 0.09817 0.08058 0.09599 0.14539 124 17 C 1S 0.05371 0.12342 -0.28578 0.07157 -0.27204 125 2S -0.73537 -0.68278 1.60891 -0.34199 1.36472 126 2PX -0.02545 -0.03087 0.09155 -0.02389 0.09293 127 2PY -0.08559 0.00863 -0.05702 -0.00154 0.22391 128 2PZ 0.03460 0.01150 -0.04366 0.00945 -0.04314 129 3S 2.13351 -0.34071 1.04468 -0.28051 1.59960 130 3PX -1.25272 0.12167 -0.26639 0.12320 -0.10584 131 3PY -0.94190 0.09903 -0.01208 0.04400 -0.53230 132 3PZ 0.49486 -0.07989 0.09695 -0.06695 -0.00839 133 4XX 0.38316 0.48195 -1.09001 0.27664 -0.98706 134 4YY 0.41475 0.42970 -1.00308 0.23670 -1.23373 135 4ZZ 0.27642 0.44223 -1.11016 0.23784 -1.00539 136 4XY -0.01492 0.01678 0.01039 0.02409 -0.00619 137 4XZ -0.06013 0.02043 0.04096 0.03283 0.00670 138 4YZ 0.02362 0.00298 0.00169 0.00902 0.01825 139 18 H 1S 0.02541 -0.07401 0.12765 -0.03856 0.10730 140 2S 0.48133 0.02741 -0.14986 -0.00392 -0.14269 141 19 O 1S -0.39135 -0.01056 0.06817 -0.17800 -0.16018 142 2S -0.70139 -0.14165 0.10778 -0.20841 -0.26568 143 2PX -0.09057 -0.04992 -0.02004 -0.04343 -0.06324 144 2PY -0.16519 0.03310 0.02010 -0.10297 -0.07273 145 2PZ -0.01022 0.03325 0.00712 -0.01120 0.00947 146 3S 5.58346 0.35146 -0.96185 2.51118 2.21116 147 3PX 1.19795 0.04644 -0.15925 0.18845 0.32350 148 3PY 0.82817 0.27292 -0.14833 0.32704 0.28279 149 3PZ -0.24517 0.05492 0.07761 0.04952 -0.08905 150 4XX -1.03194 -0.04288 0.11033 -0.65708 -0.51150 151 4YY -1.24563 0.19651 0.27866 -0.65200 -0.51694 152 4ZZ -1.39493 -0.06619 0.21385 -0.62528 -0.55827 153 4XY 0.17168 -0.13053 -0.07713 0.04899 0.01629 154 4XZ -0.20135 -0.04111 0.06577 0.10163 -0.03028 155 4YZ -0.03005 0.14376 0.03409 -0.03822 0.00983 156 20 C 1S -0.00002 -0.39183 -0.08339 0.25615 0.00003 157 2S 0.00016 2.21137 0.33884 -1.45698 -0.00014 158 2PX -0.00001 -0.13940 -0.02003 0.04925 0.00001 159 2PY 0.07648 -0.00001 0.00000 0.00000 0.02620 160 2PZ 0.00001 0.12295 0.00557 -0.01252 0.00000 161 3S -0.00003 1.48617 0.84376 -2.20930 -0.00027 162 3PX -0.00006 -0.04786 0.22585 -0.26863 -0.00005 163 3PY 0.34220 -0.00002 0.00001 -0.00003 0.23365 164 3PZ 0.00002 0.12200 -0.08449 0.07038 0.00000 165 4XX -0.00010 -1.49487 -0.26225 1.03313 0.00011 166 4YY -0.00010 -1.66640 -0.36084 1.15974 0.00012 167 4ZZ -0.00010 -1.53197 -0.29573 0.95860 0.00010 168 4XY -0.02689 0.00000 0.00000 0.00000 0.00023 169 4XZ 0.00001 0.05726 -0.02502 -0.03687 0.00000 170 4YZ 0.12666 -0.00001 0.00000 0.00000 0.03985 171 21 H 1S 0.00001 0.11256 -0.00361 -0.01273 0.00000 172 2S -0.00004 -0.38443 -0.06164 0.28835 0.00002 173 22 H 1S 0.00002 0.11911 -0.02371 0.04705 0.00001 174 2S -0.00001 -0.44017 -0.11650 0.40191 0.00006 175 23 O 1S 0.39133 -0.01061 0.06818 -0.17803 0.16014 176 2S 0.70134 -0.14175 0.10781 -0.20846 0.26563 177 2PX 0.09056 -0.04993 -0.02003 -0.04345 0.06323 178 2PY -0.16518 -0.03308 -0.02011 0.10299 -0.07270 179 2PZ 0.01022 0.03325 0.00711 -0.01119 -0.00948 180 3S -5.58312 0.35217 -0.96211 2.51162 -2.21059 181 3PX -1.19798 0.04661 -0.15932 0.18852 -0.32346 182 3PY 0.82804 -0.27302 0.14836 -0.32710 0.28269 183 3PZ 0.24517 0.05489 0.07763 0.04950 0.08905 184 4XX 1.03184 -0.04301 0.11036 -0.65719 0.51136 185 4YY 1.24559 0.19636 0.27872 -0.65211 0.51679 186 4ZZ 1.39485 -0.06636 0.21392 -0.62540 0.55813 187 4XY 0.17169 0.13050 0.07713 -0.04900 0.01628 188 4XZ 0.20134 -0.04113 0.06578 0.10162 0.03029 189 4YZ -0.03006 -0.14376 -0.03409 0.03823 0.00984 186 187 188 189 V V V V Eigenvalues -- 4.56007 4.56467 4.71280 5.03156 1 1 C 1S -0.31977 -0.07136 0.18357 -0.45664 2 2S 1.60599 0.08325 -0.63284 0.49567 3 2PX 0.02313 0.03614 -0.04940 -0.02742 4 2PY -0.07919 -0.05669 0.10121 -0.25414 5 2PZ -0.00504 -0.02998 -0.04694 -0.09246 6 3S 2.50410 1.13547 -1.44932 8.04282 7 3PX -0.20440 -0.00941 -0.35640 -0.59857 8 3PY 0.24936 0.71082 -0.50428 3.16808 9 3PZ 0.10287 -0.10866 -0.10233 0.15987 10 4XX -1.24637 -0.25368 0.62227 -1.23359 11 4YY -1.20338 -0.21359 0.60739 -1.27221 12 4ZZ -1.25756 -0.10124 0.66865 -1.29035 13 4XY 0.00074 -0.06001 0.01914 -0.00575 14 4XZ -0.02804 0.07699 -0.08335 -0.03194 15 4YZ 0.01232 0.04897 0.05786 0.01143 16 2 C 1S 0.16929 0.11930 -0.31674 -0.26631 17 2S -0.76590 -0.62065 0.94284 0.20092 18 2PX -0.01068 0.02973 -0.05281 0.02740 19 2PY -0.01274 -0.01239 0.02740 -0.01514 20 2PZ 0.05777 0.00049 -0.12425 -0.03318 21 3S -1.31574 -0.42144 3.76519 7.52806 22 3PX -0.14729 -0.26944 -0.36024 0.23672 23 3PY -0.03607 0.09853 -0.84266 -1.36719 24 3PZ -0.25802 0.58361 0.97506 2.23196 25 4XX 0.70721 0.46661 -1.01426 -0.65919 26 4YY 0.54033 0.50250 -1.11349 -0.74133 27 4ZZ 0.67080 0.46386 -1.01778 -0.69374 28 4XY 0.05719 0.00443 0.03926 -0.05686 29 4XZ 0.05412 -0.02147 0.04372 -0.07892 30 4YZ 0.04042 -0.01306 -0.02647 -0.08463 31 3 H 1S -0.04202 0.05055 0.02659 -0.08717 32 2S 0.15014 0.29924 -0.03140 0.15672 33 4 C 1S 0.16923 -0.11940 0.31674 0.26631 34 2S -0.76555 0.62109 -0.94284 -0.20092 35 2PX -0.01069 -0.02973 0.05281 -0.02739 36 2PY 0.01273 -0.01241 0.02739 -0.01514 37 2PZ 0.05776 -0.00053 0.12426 0.03318 38 3S -1.31558 0.42225 -3.76519 -7.52804 39 3PX -0.14713 0.26945 0.36021 -0.23677 40 3PY 0.03612 0.09854 -0.84261 -1.36707 41 3PZ -0.25831 -0.58342 -0.97513 -2.23204 42 4XX 0.70696 -0.46701 1.01426 0.65919 43 4YY 0.54006 -0.50282 1.11349 0.74134 44 4ZZ 0.67054 -0.46426 1.01778 0.69372 45 4XY -0.05718 0.00446 0.03926 -0.05686 46 4XZ 0.05413 0.02145 -0.04371 0.07892 47 4YZ -0.04044 -0.01304 -0.02646 -0.08462 48 5 H 1S -0.04204 -0.05052 -0.02659 0.08717 49 2S 0.14999 -0.29932 0.03139 -0.15673 50 6 H 1S 0.03255 0.05684 -0.05094 0.06660 51 2S -0.30994 0.13687 0.02432 0.30502 52 7 C 1S 0.09477 -0.27823 -0.21441 0.00925 53 2S -0.49013 1.22419 0.70681 -0.02226 54 2PX 0.00562 -0.02939 0.02182 0.00136 55 2PY -0.00497 -0.04518 -0.01091 -0.00965 56 2PZ -0.01522 0.09546 0.04813 0.17348 57 3S -1.00911 2.09258 2.88241 -2.56603 58 3PX -0.02469 0.32742 -0.29433 -0.20009 59 3PY 0.12154 0.35823 0.56362 -0.10677 60 3PZ 0.21761 -0.10501 -0.47715 0.87025 61 4XX 0.35571 -0.96984 -0.64851 -0.00599 62 4YY 0.31088 -1.12401 -0.80476 0.01195 63 4ZZ 0.45911 -0.96993 -0.74318 0.05062 64 4XY -0.01740 0.01788 -0.02388 -0.03529 65 4XZ 0.00220 -0.01908 0.03832 0.02024 66 4YZ 0.07637 -0.02882 -0.09401 0.05894 67 8 H 1S 0.01488 0.03344 -0.08521 0.11629 68 2S 0.09065 -0.14162 -0.33179 -0.02713 69 9 H 1S -0.00209 -0.03780 -0.04800 0.09852 70 2S 0.14627 -0.35093 -0.05813 0.16629 71 10 C 1S 0.09490 0.27820 0.21441 -0.00925 72 2S -0.49069 -1.22402 -0.70683 0.02225 73 2PX 0.00563 0.02938 -0.02182 -0.00136 74 2PY 0.00495 -0.04519 -0.01091 -0.00964 75 2PZ -0.01527 -0.09546 -0.04814 -0.17348 76 3S -1.01004 -2.09222 -2.88244 2.56606 77 3PX -0.02483 -0.32739 0.29432 0.20008 78 3PY -0.12140 0.35827 0.56359 -0.10671 79 3PZ 0.21764 0.10496 0.47720 -0.87027 80 4XX 0.35616 0.96973 0.64853 0.00599 81 4YY 0.31141 1.12392 0.80479 -0.01196 82 4ZZ 0.45955 0.96977 0.74319 -0.05062 83 4XY 0.01741 0.01787 -0.02388 -0.03529 84 4XZ 0.00221 0.01908 -0.03831 -0.02023 85 4YZ -0.07640 -0.02877 -0.09401 0.05895 86 11 H 1S 0.01486 -0.03345 0.08521 -0.11629 87 2S 0.09071 0.14161 0.33179 0.02712 88 12 H 1S -0.00207 0.03780 0.04799 -0.09852 89 2S 0.14643 0.35086 0.05813 -0.16629 90 13 C 1S 0.01669 0.24764 -0.02496 0.04514 91 2S -0.17324 -0.91953 0.18113 -0.09934 92 2PX -0.03173 -0.09962 -0.00772 0.04068 93 2PY -0.02283 0.16014 -0.01092 -0.00886 94 2PZ 0.01378 0.04674 -0.01778 -0.04529 95 3S -0.40181 -3.62288 0.74275 -3.82074 96 3PX 0.11585 1.13696 -0.31454 1.68271 97 3PY 0.04942 -1.25651 -0.03826 -1.09234 98 3PZ -0.06791 -0.58212 0.14155 -0.83582 99 4XX 0.16064 0.83972 -0.10373 0.18070 100 4YY 0.07213 1.05415 -0.16322 0.12581 101 4ZZ 0.10143 0.82117 -0.12759 0.12400 102 4XY 0.08634 0.05297 -0.07143 0.06434 103 4XZ -0.02975 0.00108 0.06695 0.00045 104 4YZ -0.04848 -0.04040 0.00448 -0.04397 105 14 H 1S 0.03133 -0.12718 -0.00183 -0.05442 106 2S 0.00479 -0.23783 0.01024 -0.45103 107 15 C 1S -0.31974 0.07152 -0.18358 0.45664 108 2S 1.60595 -0.08400 0.63287 -0.49567 109 2PX 0.02312 -0.03615 0.04940 0.02742 110 2PY 0.07916 -0.05673 0.10121 -0.25414 111 2PZ -0.00502 0.02998 0.04695 0.09244 112 3S 2.50350 -1.13668 1.44939 -8.04282 113 3PX -0.20439 0.00950 0.35642 0.59854 114 3PY -0.24900 0.71095 -0.50431 3.16805 115 3PZ 0.10289 0.10869 0.10230 -0.15965 116 4XX -1.24624 0.25427 -0.62229 1.23359 117 4YY -1.20327 0.21414 -0.60742 1.27221 118 4ZZ -1.25751 0.10183 -0.66867 1.29036 119 4XY -0.00077 -0.06000 0.01913 -0.00575 120 4XZ -0.02808 -0.07698 0.08335 0.03193 121 4YZ -0.01230 0.04899 0.05786 0.01143 122 16 H 1S 0.03252 -0.05686 0.05094 -0.06660 123 2S -0.31001 -0.13673 -0.02432 -0.30500 124 17 C 1S 0.01657 -0.24765 0.02495 -0.04514 125 2S -0.17279 0.91964 -0.18112 0.09934 126 2PX -0.03168 0.09964 0.00772 -0.04068 127 2PY 0.02291 0.16013 -0.01093 -0.00887 128 2PZ 0.01376 -0.04674 0.01778 0.04529 129 3S -0.40004 3.62313 -0.74276 3.82071 130 3PX 0.11529 -1.13702 0.31455 -1.68267 131 3PY -0.05002 -1.25656 -0.03825 -1.09242 132 3PZ -0.06763 0.58207 -0.14156 0.83573 133 4XX 0.16024 -0.83982 0.10372 -0.18070 134 4YY 0.07161 -1.05420 0.16320 -0.12580 135 4ZZ 0.10103 -0.82125 0.12758 -0.12400 136 4XY -0.08631 0.05302 -0.07142 0.06434 137 4XZ -0.02975 -0.00106 -0.06696 -0.00044 138 4YZ 0.04845 -0.04044 0.00448 -0.04397 139 18 H 1S 0.03139 0.12717 0.00183 0.05442 140 2S 0.00491 0.23784 -0.01025 0.45102 141 19 O 1S 0.00997 0.01764 -0.11180 -0.11638 142 2S 0.03494 -0.01709 -0.21987 -0.33674 143 2PX -0.00863 0.01807 -0.05724 -0.02485 144 2PY -0.00473 0.02679 -0.04311 -0.03848 145 2PZ 0.01911 0.00624 0.01038 -0.00944 146 3S -0.10970 -0.03294 2.01968 2.62265 147 3PX 0.00065 0.15256 0.37958 0.75503 148 3PY -0.04532 -0.05403 0.23196 0.37391 149 3PZ -0.06101 -0.06817 -0.00661 -0.04819 150 4XX -0.03714 0.13233 -0.40119 -0.30656 151 4YY 0.07873 0.05899 -0.37239 -0.35690 152 4ZZ 0.01000 0.05194 -0.38194 -0.40042 153 4XY -0.03553 0.03797 -0.03562 0.03443 154 4XZ 0.02526 -0.02943 0.08414 0.01424 155 4YZ 0.03041 -0.02754 0.02340 0.03671 156 20 C 1S -0.05106 0.00000 0.00000 0.00000 157 2S 0.01988 0.00004 0.00001 0.00001 158 2PX -0.04230 0.00001 0.00000 0.00000 159 2PY 0.00000 -0.02796 0.03165 0.08521 160 2PZ -0.01111 0.00000 0.00000 0.00000 161 3S 0.67697 -0.00001 0.00007 -0.00005 162 3PX 0.36821 -0.00005 0.00001 -0.00004 163 3PY -0.00002 -0.12987 0.14689 0.02515 164 3PZ 0.04871 -0.00002 -0.00001 0.00000 165 4XX -0.10456 -0.00001 -0.00001 0.00000 166 4YY -0.16034 0.00000 -0.00001 0.00000 167 4ZZ -0.14183 0.00000 -0.00001 0.00001 168 4XY 0.00000 -0.01914 -0.00273 0.01365 169 4XZ -0.03916 0.00001 0.00000 0.00000 170 4YZ 0.00000 0.00373 0.03367 0.04045 171 21 H 1S 0.01202 0.00000 0.00000 0.00000 172 2S 0.06790 -0.00002 -0.00001 -0.00001 173 22 H 1S -0.05117 0.00000 0.00000 0.00000 174 2S -0.16555 0.00001 -0.00001 0.00001 175 23 O 1S 0.00997 -0.01762 0.11181 0.11638 176 2S 0.03498 0.01713 0.21989 0.33674 177 2PX -0.00864 -0.01806 0.05725 0.02486 178 2PY 0.00473 0.02677 -0.04311 -0.03848 179 2PZ 0.01911 -0.00625 -0.01037 0.00944 180 3S -0.10984 0.03254 -2.01984 -2.62261 181 3PX 0.00054 -0.15261 -0.37959 -0.75506 182 3PY 0.04533 -0.05397 0.23199 0.37388 183 3PZ -0.06097 0.06817 0.00658 0.04817 184 4XX -0.03717 -0.13222 0.40124 0.30655 185 4YY 0.07875 -0.05893 0.37243 0.35690 186 4ZZ 0.01001 -0.05184 0.38197 0.40042 187 4XY 0.03556 0.03796 -0.03561 0.03443 188 4XZ 0.02528 0.02941 -0.08414 -0.01425 189 4YZ -0.03042 -0.02752 0.02340 0.03671 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05302 2 2S -0.05098 0.30961 3 2PX 0.00174 -0.00240 0.38956 4 2PY 0.00479 -0.00152 -0.00081 0.41078 5 2PZ 0.00053 0.00560 -0.00211 0.00224 0.38512 6 3S -0.22033 0.29752 -0.02906 0.00405 -0.03914 7 3PX 0.00086 0.00287 0.15940 -0.00329 0.00384 8 3PY -0.02008 0.00340 -0.01136 0.15884 -0.02148 9 3PZ 0.00294 -0.00336 0.01465 0.00040 0.17057 10 4XX -0.01384 -0.00697 0.00129 0.00956 -0.00981 11 4YY -0.01739 0.00095 0.00098 -0.02307 0.00003 12 4ZZ -0.01367 -0.00693 -0.00189 0.00955 0.00992 13 4XY 0.00011 -0.00017 0.01161 0.00131 -0.00047 14 4XZ 0.00002 -0.00014 -0.01384 -0.00038 -0.00124 15 4YZ 0.00001 0.00024 -0.00075 -0.00173 0.01102 16 2 C 1S -0.00238 0.00631 -0.00740 0.01000 -0.00175 17 2S 0.00640 -0.01146 0.02171 -0.01952 0.01103 18 2PX 0.00199 -0.00994 0.00635 -0.00660 0.00418 19 2PY -0.01027 0.02746 -0.03211 0.03839 -0.02273 20 2PZ 0.00352 -0.01014 0.01751 -0.00662 0.00638 21 3S -0.00412 -0.02630 0.02821 -0.08007 -0.03245 22 3PX 0.00008 -0.00475 0.00217 -0.00338 0.00959 23 3PY -0.00453 0.01911 -0.02202 0.04771 -0.00644 24 3PZ -0.00269 -0.00686 0.00805 -0.00448 -0.01931 25 4XX -0.00029 0.00023 -0.00063 0.00026 0.00036 26 4YY -0.00040 0.00039 -0.00089 0.00089 -0.00093 27 4ZZ -0.00016 0.00041 0.00006 0.00015 -0.00068 28 4XY 0.00091 -0.00179 0.00519 -0.00369 0.00338 29 4XZ 0.00020 -0.00108 0.00088 -0.00075 -0.00019 30 4YZ 0.00101 -0.00190 0.00521 -0.00246 0.00303 31 3 H 1S -0.00372 0.01040 -0.01865 0.00922 -0.01492 32 2S -0.00583 0.01237 -0.02702 0.01838 -0.02504 33 4 C 1S 0.01024 -0.02009 0.05362 -0.02237 0.02904 34 2S -0.02111 0.03068 -0.11408 0.04276 -0.06654 35 2PX -0.04498 0.08939 -0.18312 0.08837 -0.12836 36 2PY 0.02027 -0.04303 0.10346 -0.02777 0.05760 37 2PZ -0.03710 0.07391 -0.15681 0.05676 -0.08309 38 3S 0.01901 0.01533 -0.11847 0.07241 -0.02482 39 3PX 0.00046 0.00969 -0.05463 0.03284 -0.06168 40 3PY 0.00603 -0.00739 0.04708 0.00814 0.03754 41 3PZ -0.00139 0.02341 -0.06787 0.02491 -0.01505 42 4XX -0.00364 0.00639 0.00358 0.00503 -0.00845 43 4YY 0.00106 -0.00310 0.00380 -0.01019 0.00227 44 4ZZ 0.00054 -0.00136 0.00075 0.00087 0.01064 45 4XY 0.00298 -0.00535 0.00620 0.00490 0.00476 46 4XZ -0.00473 0.00874 -0.01161 0.00543 -0.00046 47 4YZ 0.00183 -0.00328 0.00347 0.00328 0.00086 48 5 H 1S 0.01135 -0.02359 0.02778 -0.00189 0.03539 49 2S 0.01649 -0.02755 0.05157 -0.00205 0.07632 50 6 H 1S -0.05609 0.10545 0.00615 -0.27037 -0.00560 51 2S -0.01378 0.02461 0.01039 -0.24018 -0.01041 52 7 C 1S 0.01012 -0.01684 0.00444 -0.02243 -0.05650 53 2S -0.01894 0.02796 -0.00997 0.04261 0.11405 54 2PX -0.00257 0.00646 0.00828 0.00576 0.01931 55 2PY 0.01807 -0.03919 0.00902 -0.02611 -0.10245 56 2PZ 0.05795 -0.12443 0.02037 -0.10188 -0.28239 57 3S 0.01394 0.00921 -0.01706 0.07638 0.13172 58 3PX 0.00003 0.00120 0.00663 0.00188 0.01082 59 3PY 0.00620 -0.01201 0.01039 0.00043 -0.04926 60 3PZ 0.00650 -0.03462 -0.00018 -0.04347 -0.14951 61 4XX 0.00211 -0.00482 0.00185 -0.00118 -0.00734 62 4YY 0.00099 -0.00257 0.00041 -0.00939 -0.00378 63 4ZZ -0.00507 0.00991 -0.00191 0.00724 0.00546 64 4XY 0.00024 -0.00038 -0.00142 0.00041 -0.00075 65 4XZ 0.00058 -0.00112 -0.01081 -0.00071 -0.00133 66 4YZ -0.00352 0.00668 -0.00074 -0.00495 0.00862 67 8 H 1S 0.00688 -0.01983 0.01691 -0.00046 -0.02874 68 2S 0.01274 -0.02778 0.05548 -0.00577 -0.05085 69 9 H 1S 0.00784 -0.02083 -0.01371 -0.00095 -0.03020 70 2S 0.01103 -0.02469 -0.03168 -0.00315 -0.05949 71 10 C 1S -0.00213 0.00469 -0.00148 0.00942 0.00506 72 2S 0.00465 -0.01036 0.00354 -0.01852 -0.01621 73 2PX -0.00006 -0.00039 -0.00076 -0.00050 0.00011 74 2PY -0.00872 0.02521 -0.00269 0.03599 0.03447 75 2PZ -0.00357 0.01853 -0.00311 0.00997 0.02011 76 3S -0.00316 -0.01531 0.01059 -0.07190 -0.01790 77 3PX -0.00014 -0.00095 -0.00808 -0.00132 -0.00099 78 3PY -0.00489 0.01712 -0.00121 0.04884 0.02825 79 3PZ 0.00048 0.01076 -0.00097 0.00728 0.01771 80 4XX -0.00040 0.00114 -0.00029 0.00053 0.00062 81 4YY -0.00056 0.00070 -0.00016 0.00142 0.00162 82 4ZZ 0.00004 -0.00092 0.00019 -0.00081 -0.00149 83 4XY 0.00003 -0.00011 -0.00004 -0.00029 -0.00046 84 4XZ -0.00010 0.00024 0.00073 0.00012 0.00051 85 4YZ -0.00133 0.00308 -0.00070 0.00425 0.00859 86 11 H 1S -0.00239 0.00977 -0.00445 0.00824 0.01572 87 2S -0.00391 0.01187 -0.01815 0.01598 0.02059 88 12 H 1S -0.00287 0.01063 0.00147 0.00839 0.01857 89 2S -0.00446 0.01308 0.00368 0.01817 0.02417 90 13 C 1S 0.01211 -0.02015 -0.05711 -0.02779 0.02907 91 2S -0.02356 0.03691 0.11885 0.05337 -0.06311 92 2PX 0.05006 -0.09925 -0.19579 -0.09791 0.12585 93 2PY 0.02634 -0.05850 -0.12581 -0.05294 0.06416 94 2PZ -0.02634 0.05308 0.12680 0.05239 -0.01451 95 3S 0.02207 0.00063 0.11299 0.09555 -0.02446 96 3PX -0.00300 -0.01846 -0.07618 -0.03890 0.02956 97 3PY 0.00578 -0.00514 -0.07674 0.00697 0.04433 98 3PZ 0.00119 0.01022 0.04431 0.02135 -0.00187 99 4XX -0.00322 0.00608 -0.00295 0.00678 -0.00629 100 4YY 0.00122 -0.00296 -0.00350 -0.01117 0.00190 101 4ZZ 0.00009 -0.00022 -0.00026 0.00015 0.00805 102 4XY -0.00386 0.00691 0.00739 -0.00305 -0.00643 103 4XZ 0.00267 -0.00543 -0.00547 -0.00522 -0.00392 104 4YZ 0.00200 -0.00371 -0.00626 0.00158 -0.00181 105 14 H 1S 0.01153 -0.02361 -0.04767 0.00025 0.02426 106 2S 0.01520 -0.02314 -0.08514 0.00752 0.04789 107 15 C 1S -0.00528 0.00597 0.00157 0.00884 0.00014 108 2S 0.00597 -0.02370 -0.00020 -0.02927 -0.00562 109 2PX 0.00157 -0.00020 -0.04579 -0.00215 0.00330 110 2PY -0.00885 0.02927 0.00215 0.02687 0.00119 111 2PZ 0.00014 -0.00562 0.00330 -0.00118 -0.04949 112 3S 0.03117 -0.01934 -0.02339 -0.01288 0.02432 113 3PX 0.00012 -0.00012 -0.03202 -0.00062 -0.00516 114 3PY -0.01189 0.00134 0.01694 -0.02341 -0.01888 115 3PZ 0.00150 -0.00493 0.00700 -0.00277 -0.02895 116 4XX -0.00025 -0.00065 -0.00009 -0.00168 -0.00019 117 4YY -0.00120 0.00102 0.00013 0.00181 -0.00021 118 4ZZ -0.00049 -0.00057 0.00052 -0.00151 0.00001 119 4XY -0.00018 0.00033 0.00202 0.00014 -0.00011 120 4XZ -0.00010 0.00010 0.00058 0.00016 -0.00100 121 4YZ 0.00016 -0.00014 -0.00034 -0.00004 0.00171 122 16 H 1S -0.00260 0.00916 -0.00055 0.00785 0.00095 123 2S -0.00319 0.01547 -0.00351 0.02259 0.00717 124 17 C 1S -0.00328 0.00884 0.00935 0.01232 -0.00516 125 2S 0.00743 -0.01853 -0.02750 -0.02714 0.01529 126 2PX -0.00506 0.01248 0.00600 0.00748 -0.02607 127 2PY -0.01005 0.03047 0.03378 0.03468 -0.01584 128 2PZ 0.00229 -0.00782 -0.02075 -0.00318 -0.02925 129 3S -0.00340 -0.02546 0.01041 -0.09581 -0.01375 130 3PX 0.00480 0.00531 -0.02062 0.00862 -0.00416 131 3PY -0.00154 0.01621 -0.00043 0.04641 0.01241 132 3PZ -0.00267 -0.00364 -0.00742 -0.00385 -0.04001 133 4XX -0.00006 0.00010 0.00061 0.00021 -0.00022 134 4YY -0.00069 0.00138 0.00279 0.00288 -0.00157 135 4ZZ -0.00006 0.00017 -0.00037 0.00006 0.00001 136 4XY -0.00166 0.00338 0.00805 0.00495 -0.00525 137 4XZ 0.00000 0.00022 -0.00067 0.00000 0.00070 138 4YZ 0.00090 -0.00191 -0.00510 -0.00269 0.00069 139 18 H 1S -0.00742 0.01688 0.03258 0.01824 -0.01784 140 2S -0.01145 0.02095 0.06226 0.03193 -0.03801 141 19 O 1S -0.00203 0.00616 -0.01185 -0.00080 0.00126 142 2S 0.00429 -0.01161 0.02483 0.00259 -0.00003 143 2PX 0.01888 -0.03388 0.07593 -0.01342 0.01500 144 2PY -0.00487 0.01135 -0.01303 -0.00477 -0.01074 145 2PZ 0.01754 -0.02288 0.04765 -0.01895 0.02326 146 3S 0.00656 -0.02607 0.06856 0.00154 -0.02385 147 3PX 0.01342 -0.02770 0.06533 -0.00956 0.00435 148 3PY -0.00391 0.00751 -0.00802 -0.00476 -0.01458 149 3PZ 0.01572 -0.02259 0.04741 -0.02044 0.02715 150 4XX -0.00087 0.00152 -0.00648 0.00171 -0.00164 151 4YY -0.00059 0.00149 -0.00095 -0.00124 0.00029 152 4ZZ 0.00030 0.00004 0.00123 -0.00017 0.00328 153 4XY 0.00077 -0.00184 0.00410 -0.00094 0.00072 154 4XZ -0.00011 0.00076 -0.00110 0.00026 -0.00010 155 4YZ 0.00038 -0.00040 0.00050 0.00042 -0.00005 156 20 C 1S 0.00100 -0.00200 0.00442 -0.00068 0.00209 157 2S -0.00221 0.00672 -0.01220 0.00320 -0.00577 158 2PX -0.00277 0.00752 -0.01169 0.00241 -0.00720 159 2PY 0.00136 -0.00428 0.01314 0.00408 -0.00095 160 2PZ 0.00172 -0.00539 0.01087 -0.00327 0.00648 161 3S -0.00413 0.00690 -0.02200 0.00687 -0.00335 162 3PX -0.00130 0.00119 -0.00258 0.00046 -0.00263 163 3PY 0.00029 -0.00056 0.00767 -0.00040 -0.00306 164 3PZ 0.00345 -0.00713 0.01860 -0.00517 0.01014 165 4XX 0.00092 -0.00128 0.00319 -0.00066 0.00112 166 4YY 0.00025 -0.00027 -0.00019 -0.00018 0.00031 167 4ZZ -0.00081 0.00119 -0.00249 0.00090 -0.00086 168 4XY -0.00057 0.00104 -0.00284 0.00085 -0.00067 169 4XZ 0.00011 -0.00015 -0.00023 0.00037 0.00016 170 4YZ -0.00081 0.00133 -0.00278 0.00045 -0.00110 171 21 H 1S 0.00319 -0.00506 0.01154 -0.00225 0.00446 172 2S 0.00611 -0.01072 0.02669 -0.00646 0.00899 173 22 H 1S -0.00264 0.00342 -0.00733 0.00241 -0.00378 174 2S -0.00628 0.00861 -0.01904 0.00557 -0.01304 175 23 O 1S -0.00022 -0.00072 0.00075 -0.00064 -0.00149 176 2S -0.00067 0.00267 -0.00542 0.00318 -0.00102 177 2PX -0.00124 0.00965 -0.01137 0.00835 -0.00301 178 2PY 0.00127 -0.00629 0.00719 -0.00980 0.00510 179 2PZ 0.00288 -0.00309 0.00683 -0.00819 0.00370 180 3S 0.00554 -0.00207 0.00432 0.00248 0.02785 181 3PX 0.00002 0.00788 -0.01030 0.00859 0.00453 182 3PY 0.00023 -0.00471 0.00197 -0.00993 0.00077 183 3PZ 0.00202 -0.00094 0.00362 -0.00675 0.00219 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 0.00064 -0.00220 0.00101 -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 6 7 8 9 10 6 3S 0.37838 7 3PX -0.01017 0.07328 8 3PY 0.04099 -0.00761 0.08221 9 3PZ -0.03786 0.00692 -0.01547 0.08420 10 4XX -0.00643 0.00039 0.00322 -0.00395 0.00139 11 4YY 0.00360 0.00041 -0.00798 0.00020 -0.00065 12 4ZZ -0.00764 -0.00070 0.00270 0.00421 -0.00002 13 4XY -0.00085 0.00396 0.00024 0.00011 0.00011 14 4XZ 0.00048 -0.00485 0.00012 -0.00110 0.00009 15 4YZ -0.00092 0.00000 -0.00147 0.00384 -0.00028 16 2 C 1S 0.00231 -0.00347 0.00225 -0.00298 -0.00021 17 2S -0.01533 0.01150 -0.00949 0.00837 0.00012 18 2PX 0.00754 0.01144 0.01434 0.00808 -0.00008 19 2PY 0.04314 -0.02548 0.01141 -0.03356 0.00321 20 2PZ -0.01992 0.02759 0.00951 0.00084 -0.00018 21 3S -0.01391 0.00703 -0.02115 -0.00869 0.00126 22 3PX -0.00920 0.00133 -0.00218 0.00906 -0.00056 23 3PY 0.02659 -0.00967 0.01495 -0.01358 0.00268 24 3PZ -0.00878 0.01256 0.00272 -0.00975 0.00127 25 4XX -0.00081 -0.00061 0.00042 -0.00082 -0.00011 26 4YY 0.00016 0.00088 0.00021 0.00074 0.00014 27 4ZZ 0.00103 -0.00112 -0.00050 -0.00085 0.00007 28 4XY -0.00207 0.00235 -0.00197 0.00145 0.00002 29 4XZ 0.00209 0.00072 0.00216 -0.00011 0.00002 30 4YZ -0.00391 0.00295 -0.00154 0.00177 -0.00020 31 3 H 1S 0.02114 -0.02171 -0.00347 -0.01052 0.00128 32 2S 0.02086 -0.02242 0.00042 -0.01569 0.00122 33 4 C 1S 0.00640 0.00509 -0.00310 0.00884 -0.00317 34 2S 0.01244 -0.02568 0.01528 -0.02323 0.00578 35 2PX 0.09416 -0.08169 0.04108 -0.05837 -0.00090 36 2PY -0.03999 0.05126 -0.00884 0.04554 -0.00450 37 2PZ 0.11468 -0.06656 0.03991 -0.04220 0.00537 38 3S -0.02576 -0.01992 0.00961 -0.00274 0.00594 39 3PX -0.01108 -0.02162 0.00474 -0.02076 0.00149 40 3PY -0.01134 0.02588 -0.00222 0.02534 -0.00190 41 3PZ 0.02301 -0.02624 0.00795 -0.00799 0.00224 42 4XX 0.01624 0.00095 0.00595 -0.00585 0.00029 43 4YY -0.00383 0.00108 -0.00386 0.00211 -0.00043 44 4ZZ -0.00984 0.00051 -0.00375 0.00530 -0.00010 45 4XY -0.00495 0.00192 0.00288 0.00308 0.00026 46 4XZ 0.01340 -0.00509 0.00449 -0.00153 -0.00048 47 4YZ -0.00372 0.00266 0.00127 -0.00011 0.00000 48 5 H 1S -0.07305 0.02040 -0.02073 0.01842 0.00004 49 2S -0.08659 0.02620 -0.02718 0.03750 -0.00147 50 6 H 1S 0.10705 0.00530 -0.09927 -0.00379 -0.00892 51 2S 0.03219 0.00444 -0.08312 -0.00322 -0.00724 52 7 C 1S -0.00154 0.00097 -0.00992 -0.01140 0.00217 53 2S 0.00836 -0.00150 0.01700 0.03224 -0.00521 54 2PX -0.00511 0.01574 -0.00183 0.01408 -0.00163 55 2PY -0.02467 0.00436 -0.01202 -0.05588 0.00080 56 2PZ -0.10026 0.00525 -0.02272 -0.12381 0.00813 57 3S -0.02290 -0.00299 0.01732 0.03950 -0.00479 58 3PX -0.00493 0.00781 -0.00117 0.00768 -0.00076 59 3PY -0.01337 0.00459 -0.00612 -0.02472 0.00152 60 3PZ 0.00042 -0.00194 0.00293 -0.06953 0.00315 61 4XX -0.00480 0.00057 0.00004 -0.00297 0.00042 62 4YY -0.00180 0.00012 -0.00368 -0.00170 -0.00022 63 4ZZ 0.00954 -0.00058 0.00264 0.00262 -0.00009 64 4XY 0.00007 -0.00156 0.00030 -0.00069 0.00008 65 4XZ -0.00113 -0.00377 -0.00019 -0.00062 -0.00008 66 4YZ 0.00490 -0.00008 -0.00346 0.00433 -0.00036 67 8 H 1S -0.01809 -0.00084 0.00728 -0.01906 0.00173 68 2S -0.03700 0.01362 -0.00096 -0.01976 0.00364 69 9 H 1S -0.02661 0.00099 0.00530 -0.01489 0.00032 70 2S -0.02601 -0.00694 0.00404 -0.02413 0.00230 71 10 C 1S 0.00531 -0.00032 0.00550 0.00372 0.00062 72 2S -0.00622 -0.00056 -0.00892 -0.00950 -0.00137 73 2PX 0.00389 -0.01604 0.00072 -0.00429 -0.00078 74 2PY 0.02350 -0.00447 0.01229 0.03368 0.00214 75 2PZ -0.01351 0.00113 -0.02858 0.02332 0.00283 76 3S -0.01041 0.00190 -0.02970 -0.01136 -0.00294 77 3PX 0.00356 -0.01089 0.00078 -0.00297 -0.00017 78 3PY 0.01283 -0.00239 0.01602 0.02068 0.00097 79 3PZ -0.00764 0.00082 -0.01102 0.01620 0.00097 80 4XX 0.00001 -0.00001 -0.00105 0.00138 0.00022 81 4YY 0.00025 0.00008 0.00025 -0.00021 -0.00021 82 4ZZ 0.00021 0.00000 0.00109 -0.00064 0.00004 83 4XY 0.00037 -0.00093 0.00000 -0.00051 -0.00001 84 4XZ 0.00059 0.00016 0.00013 0.00005 -0.00010 85 4YZ 0.00178 -0.00015 0.00073 0.00419 -0.00013 86 11 H 1S -0.00127 0.00594 -0.00743 0.01668 0.00118 87 2S 0.00481 -0.00041 -0.00201 0.01736 0.00161 88 12 H 1S 0.00359 -0.00743 -0.00738 0.01370 0.00034 89 2S 0.00870 -0.00381 -0.00013 0.01439 0.00089 90 13 C 1S -0.00686 -0.01230 -0.01154 0.00604 -0.00364 91 2S 0.02054 0.03083 0.02425 -0.01640 0.00663 92 2PX -0.11489 -0.07737 -0.04438 0.04533 0.00335 93 2PY -0.03209 -0.06443 -0.00918 0.03223 -0.00614 94 2PZ 0.06010 0.05434 0.02359 -0.01016 0.00717 95 3S -0.05100 0.02620 0.01732 0.00720 0.00750 96 3PX -0.00728 -0.02691 -0.00861 0.00471 0.00228 97 3PY 0.00340 -0.03342 0.00277 0.01835 -0.00270 98 3PZ 0.00617 0.01916 0.00598 -0.00293 0.00575 99 4XX 0.00624 -0.00074 0.00276 -0.00319 0.00029 100 4YY -0.00265 -0.00166 -0.00413 0.00098 -0.00030 101 4ZZ -0.00102 0.00085 -0.00082 0.00313 -0.00028 102 4XY 0.00935 0.00372 -0.00062 -0.00337 -0.00008 103 4XZ -0.00366 -0.00209 -0.00151 -0.00186 -0.00013 104 4YZ -0.00351 -0.00301 0.00103 -0.00132 0.00056 105 14 H 1S -0.04966 -0.02254 -0.00605 0.01017 0.00463 106 2S -0.04539 -0.03500 -0.00409 0.01862 0.00244 107 15 C 1S 0.03117 0.00012 0.01189 0.00150 -0.00025 108 2S -0.01934 -0.00012 -0.00134 -0.00493 -0.00065 109 2PX -0.02339 -0.03202 -0.01694 0.00700 -0.00009 110 2PY 0.01288 0.00062 -0.02342 0.00277 0.00168 111 2PZ 0.02432 -0.00516 0.01888 -0.02895 -0.00019 112 3S -0.01562 -0.00974 0.01100 0.00487 -0.00139 113 3PX -0.00974 -0.01998 -0.00698 -0.00090 0.00051 114 3PY -0.01100 0.00698 -0.02661 -0.00653 0.00104 115 3PZ 0.00487 -0.00090 0.00653 -0.01160 -0.00044 116 4XX -0.00139 0.00051 -0.00104 -0.00044 0.00030 117 4YY 0.00013 -0.00013 -0.00047 0.00022 -0.00003 118 4ZZ -0.00035 -0.00012 -0.00061 0.00022 -0.00018 119 4XY 0.00063 0.00198 0.00035 -0.00003 -0.00005 120 4XZ 0.00131 -0.00002 0.00063 -0.00098 0.00021 121 4YZ -0.00103 -0.00014 -0.00024 0.00191 -0.00006 122 16 H 1S -0.00022 -0.00107 -0.01398 0.00188 0.00036 123 2S 0.01088 -0.00228 -0.00502 0.00617 -0.00030 124 17 C 1S 0.00350 0.00733 0.00281 -0.00442 0.00054 125 2S -0.01297 -0.01678 -0.00901 0.00999 -0.00120 126 2PX 0.04541 0.01629 0.00697 -0.02697 0.00488 127 2PY 0.02082 0.03583 -0.00127 -0.01667 0.00160 128 2PZ -0.00425 -0.01672 0.00747 -0.01880 0.00796 129 3S -0.02000 0.00417 -0.03607 -0.00107 -0.00189 130 3PX 0.01882 -0.00575 0.00707 -0.00998 0.00280 131 3PY 0.00445 0.00586 0.00692 0.00466 0.00083 132 3PZ 0.00598 -0.00485 0.00502 -0.02352 0.00623 133 4XX 0.00019 0.00139 0.00028 -0.00041 0.00001 134 4YY 0.00085 0.00052 0.00067 -0.00027 0.00021 135 4ZZ 0.00012 -0.00002 0.00001 -0.00050 -0.00002 136 4XY 0.00554 0.00390 0.00265 -0.00240 -0.00010 137 4XZ -0.00041 -0.00048 -0.00044 0.00070 0.00001 138 4YZ -0.00288 -0.00265 -0.00133 0.00079 -0.00034 139 18 H 1S 0.03415 0.02743 0.00583 -0.01561 0.00071 140 2S 0.04065 0.03878 0.01541 -0.02428 0.00142 141 19 O 1S -0.00403 0.00321 -0.00832 -0.00402 -0.00104 142 2S 0.01461 -0.00573 0.01963 0.00778 0.00235 143 2PX -0.12507 0.04438 -0.04531 0.02490 0.01076 144 2PY 0.04997 0.02773 -0.00737 -0.03228 0.00123 145 2PZ -0.21442 0.01859 -0.09370 0.05237 0.00197 146 3S 0.00238 0.00009 0.02555 0.00991 0.00142 147 3PX -0.09738 0.03412 -0.03515 0.01629 0.00644 148 3PY 0.03502 0.01828 -0.00402 -0.02436 0.00127 149 3PZ -0.16078 0.01916 -0.06945 0.04285 0.00192 150 4XX -0.00116 -0.00230 -0.00021 -0.00027 0.00046 151 4YY 0.00435 0.00155 -0.00065 -0.00204 -0.00005 152 4ZZ -0.00060 0.00063 -0.00019 0.00114 -0.00018 153 4XY -0.00471 0.00314 -0.00187 0.00099 0.00040 154 4XZ -0.00139 -0.00070 -0.00107 0.00023 -0.00002 155 4YZ -0.00703 0.00014 -0.00289 0.00123 0.00014 156 20 C 1S -0.00482 0.00088 -0.00019 0.00156 0.00009 157 2S 0.00646 -0.00154 -0.00287 -0.00785 0.00002 158 2PX 0.02041 0.00008 0.00082 -0.01693 -0.00104 159 2PY 0.00055 -0.00358 0.01085 0.00211 0.00139 160 2PZ 0.00953 0.00744 0.01141 0.00710 -0.00035 161 3S 0.00705 -0.00630 -0.00113 -0.00685 -0.00026 162 3PX -0.00081 0.00034 -0.00385 -0.00562 -0.00032 163 3PY 0.01396 0.00281 0.00624 -0.00198 0.00076 164 3PZ -0.02264 0.00888 -0.00782 0.01125 0.00016 165 4XX -0.00781 0.00181 -0.00356 0.00160 0.00042 166 4YY -0.00236 -0.00084 -0.00081 0.00132 -0.00025 167 4ZZ 0.01021 -0.00073 0.00482 -0.00256 -0.00013 168 4XY 0.00315 -0.00209 0.00166 -0.00090 -0.00020 169 4XZ -0.00191 -0.00041 -0.00025 0.00116 0.00001 170 4YZ 0.00756 -0.00060 0.00198 -0.00177 -0.00019 171 21 H 1S -0.03260 0.00390 -0.01344 0.01039 0.00146 172 2S -0.05535 0.00999 -0.02343 0.01635 0.00177 173 22 H 1S 0.03671 0.00040 0.01850 -0.00783 -0.00056 174 2S 0.07220 -0.00581 0.03553 -0.01814 -0.00108 175 23 O 1S 0.00875 -0.00107 0.00286 -0.00217 0.00047 176 2S -0.01798 0.00051 -0.00529 0.00080 -0.00084 177 2PX -0.01632 -0.00529 -0.01815 -0.00942 0.00013 178 2PY 0.01151 0.01864 0.00215 0.01402 -0.00032 179 2PZ -0.01847 0.00492 -0.01794 0.01234 -0.00062 180 3S -0.04313 0.00504 -0.01233 0.02557 -0.00318 181 3PX -0.00841 -0.00586 -0.01122 -0.00238 -0.00051 182 3PY 0.01166 0.01248 0.00207 0.00715 -0.00029 183 3PZ -0.01353 0.00170 -0.01501 0.00817 -0.00036 184 4XX -0.00092 0.00019 -0.00018 -0.00034 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 0.00170 -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 11 12 13 14 15 11 4YY 0.00185 12 4ZZ -0.00073 0.00144 13 4XY -0.00004 -0.00004 0.00068 14 4XZ -0.00003 -0.00005 -0.00035 0.00116 15 4YZ 0.00010 0.00018 -0.00004 0.00004 0.00068 16 2 C 1S -0.00124 0.00096 0.00086 -0.00014 0.00058 17 2S 0.00282 -0.00190 -0.00139 0.00012 -0.00089 18 2PX 0.00096 -0.00180 -0.00102 0.00105 -0.00069 19 2PY -0.00725 0.00215 0.00615 0.00108 0.00369 20 2PZ 0.00077 -0.00130 -0.00030 0.00023 -0.00034 21 3S 0.00599 -0.00530 -0.00177 0.00006 -0.00194 22 3PX 0.00016 0.00045 -0.00035 -0.00038 -0.00038 23 3PY -0.00467 0.00092 0.00220 0.00102 0.00145 24 3PZ 0.00007 -0.00120 -0.00043 0.00014 -0.00046 25 4XX -0.00020 0.00017 0.00021 -0.00004 0.00011 26 4YY 0.00014 -0.00013 -0.00034 0.00020 -0.00021 27 4ZZ -0.00018 0.00012 0.00022 -0.00007 0.00018 28 4XY 0.00020 -0.00004 0.00014 -0.00016 0.00013 29 4XZ 0.00010 -0.00022 -0.00008 0.00005 -0.00005 30 4YZ 0.00008 0.00023 0.00017 -0.00009 0.00005 31 3 H 1S -0.00131 0.00023 0.00084 0.00026 0.00059 32 2S -0.00220 0.00092 0.00058 -0.00003 0.00056 33 4 C 1S 0.00110 -0.00072 0.00266 -0.00468 0.00177 34 2S -0.00312 -0.00006 -0.00572 0.00944 -0.00360 35 2PX -0.00441 -0.00088 -0.00554 0.00819 -0.00449 36 2PY 0.00806 -0.00251 -0.00403 -0.00622 -0.00264 37 2PZ -0.00084 -0.00862 -0.00617 0.00150 -0.00257 38 3S -0.00524 0.00101 -0.00602 0.01040 -0.00242 39 3PX -0.00252 0.00042 -0.00176 0.00321 -0.00253 40 3PY 0.00212 0.00007 -0.00159 -0.00354 -0.00081 41 3PZ -0.00104 -0.00283 -0.00280 0.00111 -0.00016 42 4XX -0.00024 -0.00036 0.00027 -0.00045 -0.00017 43 4YY 0.00088 -0.00036 -0.00017 -0.00016 -0.00006 44 4ZZ -0.00038 0.00067 0.00027 0.00015 0.00048 45 4XY -0.00030 0.00016 0.00018 -0.00025 0.00008 46 4XZ -0.00016 0.00004 -0.00038 0.00046 -0.00004 47 4YZ -0.00026 0.00036 0.00013 0.00011 0.00002 48 5 H 1S -0.00317 0.00628 0.00255 0.00376 0.00160 49 2S -0.00284 0.00663 0.00326 0.00045 0.00314 50 6 H 1S 0.01706 -0.00935 -0.00076 -0.00008 0.00108 51 2S 0.01612 -0.00794 -0.00068 -0.00028 0.00071 52 7 C 1S 0.00162 -0.00584 0.00023 0.00065 -0.00324 53 2S -0.00335 0.01041 -0.00057 -0.00120 0.00626 54 2PX -0.00026 0.00164 0.00121 0.01120 0.00072 55 2PY 0.00794 -0.00795 -0.00036 0.00055 0.00528 56 2PZ 0.00261 -0.00376 0.00090 0.00121 -0.00933 57 3S -0.00625 0.01306 -0.00059 -0.00184 0.00695 58 3PX -0.00001 0.00068 0.00089 0.00531 0.00035 59 3PY 0.00293 -0.00417 0.00010 0.00032 0.00230 60 3PZ 0.00193 -0.00290 0.00003 0.00061 -0.00509 61 4XX -0.00025 0.00015 0.00008 -0.00008 -0.00047 62 4YY 0.00082 -0.00048 -0.00006 -0.00002 0.00017 63 4ZZ -0.00042 0.00005 -0.00004 0.00012 -0.00003 64 4XY -0.00004 -0.00003 -0.00004 -0.00040 -0.00003 65 4XZ -0.00002 0.00016 -0.00033 0.00084 -0.00003 66 4YZ 0.00041 -0.00022 -0.00004 0.00002 0.00026 67 8 H 1S -0.00268 0.00338 0.00026 -0.00696 -0.00211 68 2S -0.00177 -0.00003 0.00177 -0.00636 -0.00316 69 9 H 1S -0.00285 0.00511 0.00019 0.00623 -0.00201 70 2S -0.00229 0.00172 -0.00050 0.00676 -0.00311 71 10 C 1S -0.00136 0.00006 0.00011 0.00029 -0.00116 72 2S 0.00286 -0.00053 -0.00034 -0.00067 0.00208 73 2PX 0.00007 0.00065 0.00006 -0.00101 -0.00003 74 2PY -0.00709 0.00336 0.00060 -0.00031 -0.00762 75 2PZ -0.00089 -0.00030 0.00023 0.00133 -0.00135 76 3S 0.00531 -0.00075 -0.00012 -0.00147 0.00257 77 3PX 0.00016 0.00007 -0.00001 -0.00016 -0.00003 78 3PY -0.00516 0.00311 0.00032 -0.00067 -0.00327 79 3PZ -0.00009 -0.00063 0.00009 0.00072 -0.00068 80 4XX -0.00016 -0.00003 0.00002 0.00008 -0.00027 81 4YY 0.00004 0.00026 -0.00004 -0.00006 0.00032 82 4ZZ -0.00008 -0.00005 0.00000 -0.00001 -0.00020 83 4XY 0.00003 -0.00001 -0.00006 -0.00038 -0.00002 84 4XZ -0.00001 0.00010 -0.00001 -0.00012 -0.00002 85 4YZ -0.00016 0.00013 -0.00002 0.00000 0.00022 86 11 H 1S -0.00108 0.00021 0.00004 0.00143 -0.00106 87 2S -0.00164 0.00010 -0.00016 0.00275 -0.00104 88 12 H 1S -0.00104 0.00095 0.00011 -0.00101 -0.00122 89 2S -0.00192 0.00083 0.00012 -0.00109 -0.00120 90 13 C 1S 0.00124 0.00076 -0.00380 0.00413 0.00212 91 2S -0.00251 -0.00225 0.00733 -0.00795 -0.00413 92 2PX 0.00170 0.00092 -0.00733 0.00843 0.00656 93 2PY 0.00921 -0.00033 0.00315 0.00588 -0.00137 94 2PZ -0.00090 -0.00928 0.00627 0.00268 0.00085 95 3S -0.00649 0.00131 0.00649 -0.00799 -0.00299 96 3PX 0.00150 -0.00198 -0.00248 0.00487 0.00233 97 3PY 0.00159 0.00107 -0.00028 0.00382 0.00048 98 3PZ -0.00086 -0.00570 0.00268 0.00310 0.00109 99 4XX -0.00058 -0.00001 -0.00034 0.00008 -0.00011 100 4YY 0.00076 -0.00023 0.00001 0.00011 0.00003 101 4ZZ -0.00007 0.00028 -0.00018 0.00018 0.00037 102 4XY 0.00035 -0.00057 0.00027 0.00003 -0.00013 103 4XZ 0.00037 -0.00008 -0.00013 0.00034 -0.00014 104 4YZ -0.00019 -0.00022 -0.00012 0.00039 0.00008 105 14 H 1S -0.00418 0.00250 -0.00349 -0.00128 0.00187 106 2S -0.00410 0.00328 -0.00492 0.00132 0.00275 107 15 C 1S -0.00120 -0.00049 0.00018 -0.00010 -0.00016 108 2S 0.00102 -0.00057 -0.00033 0.00010 0.00014 109 2PX 0.00013 0.00052 -0.00202 0.00058 0.00034 110 2PY -0.00181 0.00151 0.00014 -0.00015 -0.00004 111 2PZ -0.00021 0.00001 0.00011 -0.00100 -0.00171 112 3S 0.00013 -0.00035 -0.00063 0.00131 0.00103 113 3PX -0.00013 -0.00012 -0.00198 -0.00002 0.00014 114 3PY 0.00047 0.00061 0.00035 -0.00063 -0.00024 115 3PZ 0.00022 0.00022 0.00003 -0.00098 -0.00191 116 4XX -0.00003 -0.00018 0.00005 0.00021 0.00006 117 4YY 0.00019 -0.00005 0.00002 -0.00002 0.00000 118 4ZZ -0.00005 0.00031 -0.00001 -0.00020 -0.00008 119 4XY -0.00002 0.00001 -0.00024 -0.00008 -0.00001 120 4XZ -0.00002 -0.00020 0.00008 0.00011 0.00002 121 4YZ 0.00000 0.00008 -0.00001 -0.00002 -0.00029 122 16 H 1S 0.00021 0.00029 -0.00010 -0.00003 0.00014 123 2S 0.00092 -0.00033 -0.00029 -0.00005 0.00013 124 17 C 1S -0.00154 0.00049 -0.00122 -0.00022 0.00063 125 2S 0.00362 -0.00093 0.00231 0.00068 -0.00110 126 2PX -0.00165 -0.00338 -0.00068 0.00318 0.00124 127 2PY -0.00698 0.00184 -0.00623 -0.00013 0.00312 128 2PZ 0.00070 -0.00862 0.00155 0.00637 0.00100 129 3S 0.00650 -0.00203 0.00230 -0.00019 -0.00154 130 3PX -0.00057 -0.00274 -0.00051 0.00282 0.00103 131 3PY -0.00408 0.00184 -0.00190 0.00035 0.00113 132 3PZ 0.00016 -0.00616 0.00099 0.00442 0.00023 133 4XX -0.00019 0.00004 -0.00027 0.00006 0.00009 134 4YY -0.00008 -0.00003 0.00027 -0.00020 -0.00015 135 4ZZ -0.00014 0.00009 -0.00018 0.00003 0.00014 136 4XY -0.00019 0.00004 0.00022 -0.00034 -0.00025 137 4XZ 0.00005 0.00000 0.00004 0.00002 -0.00005 138 4YZ 0.00010 0.00037 -0.00023 -0.00015 -0.00008 139 18 H 1S -0.00239 0.00034 -0.00108 -0.00053 0.00044 140 2S -0.00326 0.00000 -0.00039 -0.00162 -0.00015 141 19 O 1S -0.00004 0.00024 -0.00008 0.00037 0.00030 142 2S 0.00011 -0.00052 0.00045 -0.00080 -0.00033 143 2PX -0.00230 -0.00259 0.00318 -0.00269 0.00129 144 2PY 0.00009 0.00015 -0.00002 -0.00018 0.00070 145 2PZ -0.00015 0.00050 0.00149 -0.00089 0.00040 146 3S 0.00111 -0.00067 0.00097 -0.00331 -0.00233 147 3PX -0.00150 -0.00103 0.00273 -0.00254 0.00051 148 3PY -0.00008 -0.00012 0.00018 -0.00006 0.00032 149 3PZ 0.00007 0.00027 0.00146 -0.00085 0.00070 150 4XX -0.00024 -0.00014 -0.00015 0.00037 0.00002 151 4YY 0.00010 -0.00004 0.00001 0.00003 0.00012 152 4ZZ -0.00006 0.00017 0.00011 0.00005 0.00017 153 4XY 0.00008 -0.00017 -0.00001 -0.00018 -0.00004 154 4XZ 0.00002 -0.00011 -0.00003 -0.00012 0.00001 155 4YZ -0.00012 0.00004 0.00010 0.00003 0.00004 156 20 C 1S 0.00026 -0.00019 -0.00015 -0.00021 -0.00023 157 2S -0.00071 0.00060 0.00053 0.00085 0.00051 158 2PX -0.00003 0.00125 0.00041 0.00087 0.00017 159 2PY -0.00053 -0.00094 0.00063 -0.00055 -0.00003 160 2PZ 0.00085 -0.00045 -0.00033 -0.00018 -0.00028 161 3S -0.00116 0.00103 0.00070 0.00142 0.00060 162 3PX -0.00013 0.00070 0.00059 0.00001 0.00027 163 3PY 0.00020 -0.00087 0.00011 -0.00047 -0.00008 164 3PZ 0.00052 0.00008 0.00024 -0.00048 0.00010 165 4XX -0.00008 -0.00008 0.00011 -0.00021 0.00009 166 4YY 0.00011 0.00007 -0.00010 0.00005 -0.00007 167 4ZZ 0.00001 -0.00006 -0.00008 0.00011 -0.00002 168 4XY -0.00004 0.00009 -0.00003 0.00011 -0.00001 169 4XZ -0.00005 -0.00002 -0.00002 0.00002 0.00000 170 4YZ 0.00009 0.00006 -0.00013 0.00003 -0.00003 171 21 H 1S -0.00049 -0.00037 0.00043 -0.00077 0.00034 172 2S -0.00019 -0.00024 0.00079 -0.00167 0.00041 173 22 H 1S 0.00024 -0.00021 -0.00027 0.00046 -0.00020 174 2S 0.00048 -0.00082 -0.00098 0.00052 -0.00064 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 0.00162 -0.00053 0.00111 178 2PY 0.00187 -0.00145 -0.00190 -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 -0.00044 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 -0.00049 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 16 17 18 19 20 16 2 C 1S 2.05238 17 2S -0.05880 0.32845 18 2PX -0.01343 0.02703 0.33721 19 2PY 0.00314 -0.00491 0.03124 0.40986 20 2PZ 0.00984 -0.01368 0.04076 -0.02466 0.41111 21 3S -0.19346 0.28562 0.06022 -0.03587 -0.02066 22 3PX -0.01797 0.03481 0.10400 0.01625 0.01503 23 3PY 0.01354 -0.01286 0.02813 0.16582 -0.00733 24 3PZ -0.00348 -0.01044 0.02462 -0.00925 0.15444 25 4XX -0.01362 -0.00741 -0.01031 0.00903 0.01752 26 4YY -0.01456 -0.00626 0.00260 -0.01858 -0.00146 27 4ZZ -0.01654 -0.00116 0.00178 0.01231 -0.01764 28 4XY -0.00058 0.00106 0.00932 -0.00079 -0.00046 29 4XZ -0.00013 -0.00002 0.01842 -0.00060 -0.00040 30 4YZ 0.00209 -0.00430 -0.00059 -0.00182 0.01358 31 3 H 1S -0.05851 0.11574 -0.00450 0.10815 -0.25301 32 2S -0.01276 0.02892 -0.02122 0.09429 -0.21711 33 4 C 1S 0.01044 -0.02187 -0.00080 0.06242 -0.00415 34 2S -0.02187 0.03291 -0.00075 -0.12884 0.00562 35 2PX -0.00080 -0.00075 0.02754 0.00005 -0.00682 36 2PY -0.06242 0.12884 -0.00005 -0.33915 -0.00697 37 2PZ -0.00416 0.00563 -0.00682 0.00695 0.00740 38 3S 0.01433 0.01439 0.00371 -0.13494 0.02994 39 3PX 0.00459 -0.01168 0.01446 -0.00571 -0.00687 40 3PY -0.00446 0.02681 -0.00287 -0.13627 -0.01219 41 3PZ -0.00172 0.01304 -0.00566 0.00678 0.01710 42 4XX 0.00286 -0.00675 -0.00020 0.01293 -0.00146 43 4YY -0.00751 0.01372 -0.00025 -0.01283 0.00000 44 4ZZ 0.00234 -0.00573 0.00015 0.00878 -0.00105 45 4XY -0.00033 0.00107 0.00741 0.00120 0.00198 46 4XZ -0.00033 0.00077 -0.00001 -0.00123 0.00033 47 4YZ 0.00065 -0.00081 0.00226 -0.00044 0.01121 48 5 H 1S 0.01005 -0.02228 0.00850 0.03212 0.01938 49 2S 0.01225 -0.02251 0.00744 0.05656 0.03289 50 6 H 1S -0.00686 0.01345 0.00353 -0.03466 0.00251 51 2S -0.00969 0.01909 0.01126 -0.06570 0.01302 52 7 C 1S -0.00254 0.00511 0.00529 -0.00294 0.00464 53 2S 0.00516 -0.00791 -0.00884 0.00333 -0.00797 54 2PX 0.00064 -0.00110 -0.00326 -0.00437 -0.00133 55 2PY 0.00227 -0.00498 -0.01221 -0.00712 -0.00988 56 2PZ -0.00841 0.01279 0.01226 -0.01374 0.01074 57 3S 0.01212 -0.02538 -0.03596 0.02520 -0.02211 58 3PX 0.00064 0.00236 -0.00085 0.00024 0.00396 59 3PY -0.00022 -0.00149 -0.00804 -0.00448 -0.01030 60 3PZ -0.00436 0.00708 0.01061 -0.01296 0.00345 61 4XX -0.00040 0.00088 0.00102 -0.00032 0.00080 62 4YY -0.00006 0.00013 -0.00019 -0.00199 -0.00049 63 4ZZ 0.00030 -0.00025 0.00009 0.00154 0.00025 64 4XY -0.00003 0.00029 0.00067 0.00138 0.00049 65 4XZ 0.00011 -0.00049 -0.00029 -0.00025 -0.00004 66 4YZ 0.00002 0.00056 0.00052 -0.00022 0.00076 67 8 H 1S -0.00174 0.00375 0.00616 0.00397 0.00451 68 2S -0.00603 0.01279 0.01316 0.00026 0.01178 69 9 H 1S -0.00019 -0.00114 -0.00095 -0.00249 -0.00088 70 2S -0.00166 -0.00020 0.00232 -0.00193 -0.00233 71 10 C 1S -0.00252 0.00448 0.00659 0.00022 0.00917 72 2S 0.00418 -0.01311 -0.01391 -0.00381 -0.02287 73 2PX -0.00564 0.01409 0.01376 0.00829 0.01351 74 2PY 0.00049 -0.00285 -0.00060 0.00485 -0.00695 75 2PZ -0.00707 0.02463 0.03288 0.00020 0.03366 76 3S 0.00448 -0.01032 -0.02583 0.01596 -0.04223 77 3PX -0.00604 0.00660 0.00752 0.00785 -0.00418 78 3PY 0.00022 -0.00457 -0.00470 0.00630 -0.01278 79 3PZ -0.00566 0.01454 0.02604 -0.01041 0.04168 80 4XX -0.00053 0.00085 0.00027 -0.00025 0.00051 81 4YY 0.00025 -0.00103 -0.00194 -0.00151 -0.00195 82 4ZZ -0.00113 0.00133 0.00396 0.00164 0.00335 83 4XY -0.00004 0.00040 -0.00010 -0.00071 0.00013 84 4XZ -0.00155 0.00369 0.00561 0.00218 0.00700 85 4YZ -0.00003 0.00064 0.00163 0.00060 0.00119 86 11 H 1S 0.00428 -0.00924 -0.01012 -0.00513 -0.01595 87 2S 0.00442 -0.01126 -0.01083 -0.00660 -0.03031 88 12 H 1S -0.00664 0.01694 0.02581 0.01011 0.02336 89 2S -0.00816 0.02483 0.04247 0.01536 0.04583 90 13 C 1S -0.00168 0.00267 0.00576 -0.00357 0.00137 91 2S 0.00294 -0.00444 -0.01037 0.00849 -0.00048 92 2PX -0.01059 0.02341 0.03006 -0.00865 0.01259 93 2PY 0.00237 -0.00465 -0.01242 -0.00674 -0.00453 94 2PZ -0.01214 0.03134 0.03324 0.02061 0.02027 95 3S 0.00539 -0.00632 -0.04539 0.00589 -0.01964 96 3PX -0.00568 0.01242 0.03231 0.00065 0.01502 97 3PY 0.00374 -0.00581 -0.01740 -0.00084 -0.00315 98 3PZ -0.01052 0.02568 0.02687 0.01612 0.01502 99 4XX -0.00013 0.00010 0.00109 0.00105 -0.00026 100 4YY -0.00005 0.00029 -0.00027 -0.00149 0.00030 101 4ZZ -0.00009 0.00029 -0.00005 0.00034 -0.00003 102 4XY -0.00035 0.00105 0.00055 0.00112 0.00045 103 4XZ -0.00029 0.00037 0.00065 -0.00099 -0.00002 104 4YZ -0.00006 0.00002 -0.00012 0.00099 -0.00067 105 14 H 1S 0.00002 -0.00045 0.00341 -0.00194 -0.00056 106 2S 0.00159 -0.00395 -0.00168 -0.00158 -0.00360 107 15 C 1S 0.01024 -0.02111 -0.04498 -0.02026 -0.03710 108 2S -0.02009 0.03068 0.08939 0.04303 0.07391 109 2PX 0.05362 -0.11408 -0.18311 -0.10345 -0.15682 110 2PY 0.02237 -0.04276 -0.08836 -0.02777 -0.05676 111 2PZ 0.02904 -0.06655 -0.12836 -0.05760 -0.08310 112 3S 0.00640 0.01244 0.09416 0.03998 0.11469 113 3PX 0.00509 -0.02568 -0.08169 -0.05125 -0.06657 114 3PY 0.00309 -0.01528 -0.04108 -0.00883 -0.03991 115 3PZ 0.00884 -0.02323 -0.05837 -0.04554 -0.04220 116 4XX -0.00317 0.00578 -0.00090 0.00450 0.00537 117 4YY 0.00110 -0.00312 -0.00441 -0.00806 -0.00085 118 4ZZ -0.00072 -0.00006 -0.00087 0.00251 -0.00862 119 4XY -0.00266 0.00572 0.00554 -0.00403 0.00617 120 4XZ -0.00468 0.00944 0.00819 0.00622 0.00150 121 4YZ -0.00177 0.00360 0.00449 -0.00264 0.00257 122 16 H 1S 0.00803 -0.01790 -0.02713 -0.02593 -0.00712 123 2S 0.01086 -0.02004 -0.04118 -0.05931 -0.01713 124 17 C 1S -0.00392 0.00751 0.00801 0.00324 0.00350 125 2S 0.00657 -0.01603 -0.02325 -0.00752 -0.00504 126 2PX -0.01416 0.03444 0.02211 0.01292 0.01519 127 2PY 0.00338 -0.00884 -0.00400 -0.00277 -0.00366 128 2PZ -0.00130 0.00307 -0.01171 -0.00086 -0.01803 129 3S 0.01390 -0.02868 -0.01713 -0.01148 -0.02251 130 3PX -0.01498 0.03186 0.01618 0.00895 0.01669 131 3PY 0.00639 -0.01123 -0.02648 -0.00558 -0.00822 132 3PZ -0.00338 0.00870 0.00480 0.00851 -0.00700 133 4XX -0.00162 0.00330 0.00826 0.00204 0.00487 134 4YY 0.00022 -0.00083 -0.00306 -0.00071 -0.00058 135 4ZZ -0.00023 -0.00033 -0.00303 -0.00006 -0.00230 136 4XY -0.00002 0.00018 -0.00041 0.00017 0.00035 137 4XZ -0.00049 0.00157 0.00165 0.00004 -0.00001 138 4YZ 0.00119 -0.00256 -0.00365 -0.00251 -0.00257 139 18 H 1S -0.00395 0.00909 0.01280 0.00778 0.01444 140 2S -0.00581 0.01274 0.02986 0.01540 0.01844 141 19 O 1S -0.00109 0.00490 -0.00674 0.00008 0.00556 142 2S 0.00446 -0.01210 0.01839 0.01143 -0.01027 143 2PX 0.00594 -0.01463 -0.01307 0.04714 -0.00159 144 2PY 0.02071 -0.04596 0.02911 0.06995 -0.01297 145 2PZ -0.00188 0.00380 0.00477 -0.03137 -0.00903 146 3S -0.00359 -0.01122 0.03155 -0.03249 -0.04352 147 3PX 0.00420 -0.01289 -0.00879 0.03330 -0.00526 148 3PY 0.01474 -0.03571 0.01943 0.05641 -0.01162 149 3PZ -0.00218 0.00383 0.00489 -0.02555 -0.00850 150 4XX 0.00008 0.00025 -0.00068 0.00328 0.00118 151 4YY 0.00135 -0.00162 0.00108 0.00365 0.00068 152 4ZZ 0.00042 0.00019 0.00083 0.00328 0.00167 153 4XY -0.00056 0.00100 -0.00125 -0.00618 0.00047 154 4XZ -0.00009 0.00010 0.00046 0.00047 -0.00092 155 4YZ 0.00049 -0.00127 0.00148 0.00354 -0.00026 156 20 C 1S -0.00308 0.00579 -0.00779 -0.01124 0.00495 157 2S 0.00555 -0.01478 0.01914 0.03451 -0.01146 158 2PX 0.01138 -0.02844 0.03166 0.02057 -0.02107 159 2PY 0.00176 -0.00516 0.04271 -0.02457 -0.03247 160 2PZ -0.00674 0.01580 -0.02351 -0.02115 0.00366 161 3S 0.00985 -0.01173 0.02931 0.05252 -0.02241 162 3PX 0.00953 -0.01603 0.01375 0.01915 -0.01508 163 3PY 0.00159 -0.00392 0.03520 0.00001 -0.03100 164 3PZ -0.00497 0.00885 -0.02019 -0.01797 -0.00173 165 4XX -0.00197 0.00431 -0.00992 0.00070 0.00605 166 4YY 0.00179 -0.00405 0.01064 -0.00488 -0.00511 167 4ZZ -0.00059 0.00117 -0.00320 0.00150 0.00139 168 4XY -0.00084 0.00159 -0.00407 -0.00165 0.00177 169 4XZ -0.00016 0.00000 0.00330 0.00041 -0.00146 170 4YZ -0.00003 -0.00011 -0.00026 0.00278 -0.00054 171 21 H 1S -0.00611 0.01419 -0.02789 0.00572 0.01478 172 2S -0.00598 0.01423 -0.04132 -0.00387 0.01466 173 22 H 1S -0.00120 0.00289 -0.00766 0.00309 0.00233 174 2S -0.00057 0.00182 -0.00229 -0.00426 0.01226 175 23 O 1S 0.00372 -0.00591 0.03096 -0.00578 -0.01779 176 2S -0.00729 0.00825 -0.07066 0.02101 0.04079 177 2PX -0.05746 0.11571 -0.26688 0.09650 0.13534 178 2PY 0.02218 -0.04223 0.09399 -0.00894 -0.04001 179 2PZ 0.02145 -0.04808 0.11997 -0.03154 -0.04784 180 3S 0.02129 -0.02776 -0.05849 -0.02857 0.04289 181 3PX -0.02506 0.05613 -0.15652 0.05818 0.06444 182 3PY 0.01653 -0.03283 0.07329 -0.01960 -0.03486 183 3PZ 0.00811 -0.02055 0.05227 -0.01855 -0.04088 184 4XX -0.00579 0.00927 -0.00138 0.00753 0.00679 185 4YY -0.00081 -0.00013 -0.00381 -0.00023 0.00152 186 4ZZ 0.00001 -0.00176 0.00226 0.00341 -0.00895 187 4XY 0.00430 -0.00814 0.01290 0.00509 -0.00709 188 4XZ 0.00352 -0.00560 0.00421 -0.00181 0.00532 189 4YZ -0.00152 0.00298 -0.00544 -0.00332 0.00093 21 22 23 24 25 21 3S 0.33641 22 3PX 0.04178 0.05442 23 3PY -0.03832 0.00725 0.08234 24 3PZ 0.00505 0.00824 -0.00221 0.06708 25 4XX -0.01155 -0.00480 0.00249 0.00392 0.00336 26 4YY -0.00364 -0.00080 -0.00501 0.00023 -0.00092 27 4ZZ 0.00298 0.00271 0.00380 -0.00499 -0.00137 28 4XY 0.00350 0.00293 -0.00074 0.00064 -0.00041 29 4XZ 0.00314 0.00182 0.00068 0.00023 -0.00032 30 4YZ -0.00597 -0.00007 -0.00035 0.00459 0.00052 31 3 H 1S 0.11083 0.01346 0.03586 -0.09139 -0.01300 32 2S 0.03416 0.00623 0.03078 -0.07238 -0.01183 33 4 C 1S 0.01433 0.00459 0.00446 -0.00172 0.00286 34 2S 0.01439 -0.01168 -0.02681 0.01304 -0.00675 35 2PX 0.00371 0.01446 0.00287 -0.00566 -0.00020 36 2PY 0.13494 0.00571 -0.13627 -0.00679 -0.01294 37 2PZ 0.02995 -0.00686 0.01218 0.01710 -0.00146 38 3S -0.03819 -0.00894 -0.01131 0.01336 -0.00638 39 3PX -0.00893 0.00512 0.00026 0.00165 -0.00113 40 3PY 0.01131 -0.00026 -0.04411 -0.00718 -0.00590 41 3PZ 0.01336 0.00165 0.00717 0.01078 0.00007 42 4XX -0.00638 -0.00113 0.00590 0.00007 0.00041 43 4YY 0.01569 0.00134 -0.00732 -0.00087 -0.00040 44 4ZZ -0.00830 0.00040 0.00393 -0.00076 0.00027 45 4XY 0.00290 0.00266 -0.00008 0.00068 -0.00013 46 4XZ -0.00036 -0.00007 -0.00007 -0.00120 0.00009 47 4YZ -0.00347 0.00039 0.00087 0.00394 0.00050 48 5 H 1S -0.05143 0.00123 0.01887 0.00387 0.00232 49 2S -0.05068 0.00782 0.02235 0.00789 0.00410 50 6 H 1S 0.04888 -0.00005 -0.03218 0.00061 -0.00084 51 2S 0.05777 0.00044 -0.04612 0.00379 -0.00114 52 7 C 1S 0.01061 0.00088 -0.00138 0.00266 -0.00001 53 2S -0.02802 -0.00071 0.00296 -0.00991 0.00018 54 2PX -0.01370 -0.00976 -0.01170 -0.00499 0.00051 55 2PY -0.00772 -0.01480 -0.00238 0.00088 -0.00120 56 2PZ 0.07535 0.00179 -0.01712 0.02154 -0.00062 57 3S -0.06839 -0.00767 0.01691 -0.01555 0.00086 58 3PX -0.00219 -0.00457 -0.00526 -0.00104 0.00049 59 3PY -0.00424 -0.00924 0.00242 -0.00143 -0.00086 60 3PZ 0.03902 0.00106 -0.00939 0.00964 -0.00143 61 4XX 0.00332 0.00055 -0.00029 0.00093 -0.00002 62 4YY 0.00113 -0.00048 -0.00169 -0.00013 -0.00003 63 4ZZ -0.00232 0.00021 0.00147 -0.00034 0.00008 64 4XY 0.00141 0.00122 0.00141 0.00060 -0.00001 65 4XZ -0.00085 -0.00041 -0.00061 -0.00001 0.00003 66 4YZ -0.00095 0.00097 0.00042 -0.00055 0.00008 67 8 H 1S 0.02355 0.00890 0.00535 0.00660 -0.00014 68 2S 0.04133 0.00861 0.00208 0.01110 0.00026 69 9 H 1S 0.00606 -0.00432 -0.00988 0.00036 0.00034 70 2S 0.01201 -0.00620 -0.00848 0.00201 0.00020 71 10 C 1S 0.00941 0.00457 0.00157 0.00822 0.00029 72 2S -0.00791 -0.01120 -0.00727 -0.00764 -0.00099 73 2PX 0.03810 0.02610 0.01738 0.01312 0.00000 74 2PY 0.00496 0.00610 0.00226 -0.00356 -0.00016 75 2PZ 0.00343 0.03777 0.02398 0.00079 0.00319 76 3S 0.00633 -0.00982 -0.01165 -0.01092 -0.00147 77 3PX 0.01685 0.01165 0.01117 0.00196 -0.00071 78 3PY -0.00970 -0.00145 0.00520 -0.00668 0.00059 79 3PZ -0.00181 0.01279 0.00758 0.00530 0.00499 80 4XX 0.00051 0.00131 0.00066 -0.00027 0.00007 81 4YY -0.00251 -0.00087 -0.00023 -0.00102 -0.00012 82 4ZZ 0.00234 0.00060 -0.00002 0.00158 0.00018 83 4XY 0.00153 0.00096 0.00049 0.00041 0.00000 84 4XZ 0.00449 0.00332 0.00173 0.00322 -0.00005 85 4YZ -0.00120 0.00162 0.00109 -0.00033 0.00018 86 11 H 1S -0.02614 -0.00813 -0.00540 -0.01468 0.00060 87 2S -0.02700 -0.00169 -0.00164 -0.01868 -0.00179 88 12 H 1S 0.02456 0.02909 0.01827 0.00908 0.00087 89 2S 0.03224 0.03527 0.02214 0.01870 0.00057 90 13 C 1S 0.00681 0.00140 -0.00273 0.00395 0.00020 91 2S -0.01184 -0.00554 0.00758 -0.00339 -0.00060 92 2PX 0.04292 0.00596 0.00095 0.00372 -0.00208 93 2PY -0.01454 -0.00609 -0.00160 -0.01616 -0.00186 94 2PZ 0.05523 -0.00387 0.02972 0.01276 -0.00286 95 3S -0.02637 -0.00510 0.00606 -0.01419 0.00019 96 3PX 0.02536 0.00169 0.00843 0.00784 -0.00234 97 3PY -0.02311 -0.00529 0.00402 -0.00979 0.00010 98 3PZ 0.04374 0.00085 0.02020 0.00859 -0.00128 99 4XX 0.00001 0.00043 0.00103 0.00051 0.00000 100 4YY 0.00145 -0.00008 -0.00143 -0.00016 0.00009 101 4ZZ -0.00047 0.00006 0.00020 0.00003 -0.00002 102 4XY 0.00361 -0.00050 0.00084 0.00131 -0.00042 103 4XZ 0.00168 0.00015 -0.00073 0.00020 -0.00009 104 4YZ 0.00118 -0.00057 0.00109 -0.00013 0.00000 105 14 H 1S -0.00245 0.00348 -0.00177 -0.00069 0.00116 106 2S -0.01179 0.00327 -0.00187 -0.00465 0.00263 107 15 C 1S 0.01901 0.00046 -0.00603 -0.00139 -0.00364 108 2S 0.01533 0.00969 0.00739 0.02341 0.00639 109 2PX -0.11847 -0.05462 -0.04708 -0.06787 0.00358 110 2PY -0.07241 -0.03283 0.00815 -0.02491 -0.00503 111 2PZ -0.02483 -0.06168 -0.03754 -0.01505 -0.00845 112 3S -0.02576 -0.01108 0.01133 0.02301 0.01624 113 3PX -0.01992 -0.02162 -0.02588 -0.02624 0.00096 114 3PY -0.00961 -0.00474 -0.00222 -0.00795 -0.00595 115 3PZ -0.00274 -0.02076 -0.02534 -0.00800 -0.00585 116 4XX 0.00594 0.00149 0.00190 0.00224 0.00029 117 4YY -0.00524 -0.00252 -0.00212 -0.00104 -0.00024 118 4ZZ 0.00101 0.00042 -0.00007 -0.00283 -0.00036 119 4XY 0.00602 0.00176 -0.00159 0.00280 -0.00027 120 4XZ 0.01040 0.00321 0.00354 0.00111 -0.00045 121 4YZ 0.00242 0.00253 -0.00081 0.00016 0.00017 122 16 H 1S -0.04485 -0.02038 -0.00085 -0.00886 -0.00091 123 2S -0.04572 -0.02158 -0.01064 -0.01394 -0.00252 124 17 C 1S 0.01321 0.00762 0.00249 0.00184 -0.00216 125 2S -0.02470 -0.00710 -0.00772 -0.00857 0.00451 126 2PX 0.07866 -0.00376 0.02094 0.02976 -0.01137 127 2PY -0.00590 0.00155 -0.00353 0.01152 0.00446 128 2PZ 0.03273 -0.01715 0.01166 -0.00690 -0.00005 129 3S -0.01083 0.00032 -0.01413 -0.00387 -0.00039 130 3PX 0.04875 -0.00234 0.01139 0.01214 -0.00262 131 3PY -0.02559 -0.00314 0.00000 -0.00338 0.00208 132 3PZ 0.03564 -0.00617 0.01436 0.00278 -0.00248 133 4XX 0.00348 0.00265 0.00071 0.00228 0.00022 134 4YY -0.00180 -0.00114 0.00036 -0.00045 -0.00023 135 4ZZ 0.00058 -0.00098 -0.00040 -0.00031 -0.00019 136 4XY 0.00105 0.00004 -0.00008 0.00123 -0.00025 137 4XZ 0.00107 0.00105 0.00060 -0.00041 -0.00019 138 4YZ -0.00412 -0.00065 -0.00207 -0.00165 0.00020 139 18 H 1S 0.02237 0.00207 0.00501 0.02001 -0.00202 140 2S 0.03025 0.00577 0.00909 0.02333 -0.00302 141 19 O 1S -0.02014 -0.00338 0.00810 -0.00135 0.00008 142 2S 0.04188 0.00596 -0.01231 0.00470 -0.00010 143 2PX -0.02138 -0.01149 0.02825 0.02005 -0.00062 144 2PY -0.11769 -0.01702 0.08223 0.00968 -0.00229 145 2PZ 0.01156 0.01060 -0.01988 0.00620 -0.00058 146 3S 0.07242 0.02063 -0.04690 -0.00839 -0.00343 147 3PX -0.01637 -0.00941 0.01801 0.01204 0.00018 148 3PY -0.08203 -0.01049 0.05837 0.00595 -0.00178 149 3PZ 0.00912 0.00857 -0.01588 0.00362 -0.00086 150 4XX 0.00036 -0.00044 0.00203 0.00131 -0.00012 151 4YY -0.00604 -0.00073 0.00421 0.00076 0.00007 152 4ZZ -0.00124 -0.00014 0.00144 -0.00032 0.00031 153 4XY -0.00039 -0.00123 -0.00119 0.00117 -0.00030 154 4XZ 0.00026 0.00069 -0.00001 -0.00027 -0.00002 155 4YZ -0.00085 0.00079 0.00136 0.00037 0.00006 156 20 C 1S 0.00768 -0.00446 -0.00850 0.00220 0.00015 157 2S -0.01100 0.00642 0.02018 -0.00014 0.00013 158 2PX -0.04655 0.01640 0.00779 -0.01245 0.00350 159 2PY 0.01773 0.03932 -0.02952 -0.01589 -0.00217 160 2PZ 0.02695 -0.02182 -0.00637 -0.00540 -0.00147 161 3S -0.00156 0.00454 0.02742 -0.00203 -0.00221 162 3PX -0.02005 0.00781 0.00699 -0.00532 0.00008 163 3PY 0.00522 0.01617 -0.00024 -0.00870 -0.00420 164 3PZ 0.01289 -0.00179 -0.00825 0.00003 -0.00242 165 4XX 0.00423 -0.00115 -0.00006 0.00422 -0.00029 166 4YY -0.00352 0.00586 -0.00242 -0.00247 -0.00054 167 4ZZ -0.00023 -0.00534 0.00123 -0.00124 0.00103 168 4XY 0.00173 0.00294 -0.00303 -0.00037 0.00005 169 4XZ 0.00224 0.00110 0.00026 -0.00018 -0.00063 170 4YZ 0.00074 -0.00002 0.00267 0.00120 -0.00099 171 21 H 1S 0.02395 -0.00369 0.00304 0.01475 -0.00282 172 2S 0.02165 0.00039 -0.00429 0.01618 -0.00396 173 22 H 1S 0.00497 -0.02038 0.00617 -0.00642 0.00245 174 2S -0.00232 -0.03009 0.00354 -0.00952 0.00636 175 23 O 1S 0.04088 -0.00224 -0.00714 0.00925 -0.00577 176 2S -0.10183 0.00931 0.01618 -0.02140 0.01419 177 2PX 0.08252 -0.03534 0.01873 0.05834 0.00478 178 2PY -0.07124 0.00685 0.04460 -0.01321 -0.01416 179 2PZ 0.00480 0.12154 -0.01475 0.01267 -0.03039 180 3S -0.16129 0.01970 0.00314 -0.03160 0.01453 181 3PX 0.03681 -0.01047 0.00992 0.02937 0.00083 182 3PY -0.04953 0.00783 0.02485 -0.01087 -0.01067 183 3PZ 0.01283 0.07474 -0.00978 0.00597 -0.02112 184 4XX 0.00852 0.00091 0.00283 0.00310 -0.00006 185 4YY 0.00239 -0.00130 -0.00201 0.00108 0.00075 186 4ZZ 0.00084 -0.00078 0.00156 -0.00275 -0.00058 187 4XY -0.00749 0.00182 0.00375 -0.00281 -0.00021 188 4XZ -0.00306 0.00156 -0.00058 0.00305 -0.00033 189 4YZ 0.00134 -0.00505 -0.00132 -0.00065 0.00091 26 27 28 29 30 26 4YY 0.00183 27 4ZZ -0.00037 0.00221 28 4XY 0.00002 0.00020 0.00129 29 4XZ 0.00032 -0.00026 0.00052 0.00187 30 4YZ 0.00026 -0.00055 -0.00019 -0.00018 0.00104 31 3 H 1S -0.00564 0.01571 0.00099 -0.00091 -0.01063 32 2S -0.00417 0.01608 0.00042 -0.00260 -0.00864 33 4 C 1S -0.00751 0.00234 0.00033 -0.00033 -0.00065 34 2S 0.01372 -0.00573 -0.00107 0.00077 0.00081 35 2PX -0.00025 0.00015 -0.00741 -0.00001 -0.00226 36 2PY 0.01283 -0.00878 0.00120 0.00123 -0.00044 37 2PZ 0.00000 -0.00105 -0.00198 0.00033 -0.01121 38 3S 0.01569 -0.00830 -0.00290 -0.00036 0.00347 39 3PX 0.00134 0.00040 -0.00266 -0.00007 -0.00039 40 3PY 0.00732 -0.00393 -0.00008 0.00007 0.00087 41 3PZ -0.00087 -0.00076 -0.00068 -0.00120 -0.00394 42 4XX -0.00040 0.00027 0.00013 0.00009 -0.00050 43 4YY 0.00004 -0.00030 -0.00001 0.00001 -0.00006 44 4ZZ -0.00030 0.00048 -0.00001 -0.00019 0.00052 45 4XY 0.00001 0.00001 0.00022 0.00049 0.00006 46 4XZ 0.00001 -0.00019 -0.00049 0.00008 -0.00004 47 4YZ 0.00006 -0.00051 0.00006 0.00004 0.00068 48 5 H 1S 0.00144 0.00008 0.00068 -0.00049 0.00763 49 2S -0.00243 0.00107 0.00133 -0.00147 0.00695 50 6 H 1S 0.00041 -0.00056 0.00177 0.00049 0.00090 51 2S 0.00134 -0.00181 0.00169 0.00162 0.00130 52 7 C 1S -0.00008 -0.00039 -0.00011 0.00041 -0.00004 53 2S 0.00016 0.00068 0.00030 -0.00083 0.00051 54 2PX 0.00038 -0.00089 -0.00045 -0.00047 -0.00030 55 2PY 0.00175 -0.00040 0.00058 -0.00101 -0.00080 56 2PZ 0.00114 -0.00082 -0.00040 0.00100 -0.00097 57 3S 0.00021 0.00135 0.00073 -0.00303 0.00134 58 3PX -0.00004 -0.00056 -0.00003 -0.00007 0.00017 59 3PY 0.00179 -0.00069 0.00055 -0.00053 -0.00055 60 3PZ 0.00120 -0.00027 -0.00061 0.00098 -0.00117 61 4XX 0.00003 -0.00003 0.00001 0.00007 0.00000 62 4YY 0.00001 -0.00002 0.00006 0.00006 0.00004 63 4ZZ -0.00002 -0.00005 -0.00010 -0.00004 -0.00008 64 4XY -0.00003 0.00003 0.00000 -0.00001 0.00002 65 4XZ 0.00005 -0.00007 -0.00016 -0.00005 -0.00019 66 4YZ 0.00008 -0.00025 0.00015 -0.00018 0.00011 67 8 H 1S -0.00034 0.00075 0.00023 0.00079 0.00046 68 2S -0.00055 0.00013 0.00052 0.00171 0.00083 69 9 H 1S 0.00016 -0.00005 -0.00091 0.00014 -0.00069 70 2S 0.00011 0.00001 -0.00142 0.00074 -0.00157 71 10 C 1S 0.00036 -0.00178 0.00018 -0.00068 0.00021 72 2S -0.00105 0.00299 -0.00057 0.00157 -0.00060 73 2PX 0.00056 -0.00149 0.00014 -0.00056 0.00067 74 2PY -0.00135 0.00182 -0.00097 0.00151 0.00011 75 2PZ 0.00310 -0.00939 0.00220 -0.00523 0.00060 76 3S -0.00392 0.00587 0.00044 0.00038 -0.00161 77 3PX 0.00051 -0.00011 -0.00018 -0.00013 -0.00006 78 3PY -0.00060 0.00040 -0.00049 0.00120 -0.00046 79 3PZ 0.00147 -0.00792 0.00130 -0.00015 0.00087 80 4XX 0.00006 -0.00023 -0.00003 -0.00024 -0.00001 81 4YY 0.00030 -0.00008 0.00010 -0.00015 0.00004 82 4ZZ -0.00025 0.00008 0.00004 0.00045 0.00005 83 4XY 0.00005 -0.00008 0.00002 -0.00003 0.00003 84 4XZ -0.00004 -0.00022 0.00019 0.00016 0.00020 85 4YZ -0.00012 -0.00024 -0.00006 -0.00014 -0.00005 86 11 H 1S -0.00026 0.00002 -0.00039 -0.00088 -0.00073 87 2S 0.00102 0.00133 -0.00136 -0.00281 -0.00084 88 12 H 1S 0.00016 -0.00272 0.00073 -0.00064 0.00068 89 2S 0.00020 -0.00312 0.00107 -0.00041 0.00129 90 13 C 1S -0.00014 -0.00015 -0.00003 0.00044 -0.00028 91 2S 0.00045 0.00029 0.00053 -0.00051 0.00055 92 2PX 0.00134 -0.00020 0.00069 0.00218 -0.00079 93 2PY 0.00159 -0.00044 0.00003 -0.00080 0.00062 94 2PZ 0.00180 0.00042 0.00188 0.00282 -0.00014 95 3S 0.00041 0.00043 0.00082 -0.00418 0.00111 96 3PX 0.00179 -0.00010 0.00030 0.00265 -0.00044 97 3PY 0.00105 -0.00091 -0.00037 -0.00156 0.00019 98 3PZ 0.00096 -0.00024 0.00141 0.00184 -0.00045 99 4XX 0.00002 0.00001 -0.00020 0.00004 -0.00019 100 4YY -0.00004 -0.00008 0.00006 -0.00002 0.00004 101 4ZZ -0.00003 0.00005 0.00007 0.00000 0.00006 102 4XY 0.00016 0.00020 0.00012 0.00013 0.00005 103 4XZ 0.00008 -0.00003 -0.00001 0.00004 0.00000 104 4YZ 0.00003 0.00006 -0.00014 0.00002 -0.00017 105 14 H 1S -0.00054 -0.00028 -0.00057 0.00001 -0.00075 106 2S -0.00109 -0.00088 -0.00132 -0.00066 -0.00118 107 15 C 1S 0.00106 0.00054 -0.00298 -0.00473 -0.00183 108 2S -0.00310 -0.00136 0.00535 0.00874 0.00328 109 2PX 0.00380 0.00075 -0.00620 -0.01161 -0.00347 110 2PY 0.01019 -0.00087 0.00490 -0.00543 0.00328 111 2PZ 0.00227 0.01064 -0.00476 -0.00047 -0.00086 112 3S -0.00383 -0.00984 0.00495 0.01340 0.00372 113 3PX 0.00108 0.00051 -0.00191 -0.00509 -0.00266 114 3PY 0.00386 0.00375 0.00288 -0.00449 0.00127 115 3PZ 0.00211 0.00530 -0.00308 -0.00153 0.00011 116 4XX -0.00043 -0.00010 -0.00026 -0.00048 0.00000 117 4YY 0.00088 -0.00038 0.00030 -0.00016 0.00026 118 4ZZ -0.00036 0.00067 -0.00016 0.00004 -0.00036 119 4XY 0.00017 -0.00027 0.00018 0.00038 0.00013 120 4XZ -0.00016 0.00015 0.00025 0.00046 -0.00011 121 4YZ 0.00006 -0.00048 0.00008 0.00004 0.00002 122 16 H 1S 0.00662 -0.00235 0.00498 -0.00026 0.00339 123 2S 0.00807 -0.00336 0.00239 -0.00171 0.00252 124 17 C 1S 0.00031 0.00044 0.00042 0.00116 -0.00004 125 2S -0.00124 -0.00170 -0.00099 -0.00240 -0.00011 126 2PX 0.00408 0.00468 0.00144 0.00351 0.00003 127 2PY -0.00166 -0.00074 -0.00104 -0.00099 -0.00097 128 2PZ 0.00115 0.00096 -0.00159 0.00030 -0.00226 129 3S -0.00059 0.00211 -0.00185 -0.00328 0.00043 130 3PX 0.00100 0.00034 0.00106 0.00253 -0.00067 131 3PY 0.00002 -0.00072 -0.00145 -0.00303 -0.00007 132 3PZ 0.00139 0.00166 -0.00085 0.00046 -0.00134 133 4XX -0.00022 -0.00017 0.00016 0.00045 0.00002 134 4YY 0.00029 0.00000 0.00010 -0.00019 0.00011 135 4ZZ -0.00004 0.00031 -0.00009 -0.00008 -0.00006 136 4XY -0.00007 0.00019 -0.00012 0.00001 -0.00002 137 4XZ 0.00014 -0.00013 0.00011 -0.00002 0.00000 138 4YZ 0.00000 -0.00004 -0.00010 -0.00023 0.00003 139 18 H 1S 0.00006 0.00127 0.00027 0.00117 0.00017 140 2S -0.00010 0.00192 0.00065 0.00279 0.00017 141 19 O 1S -0.00084 -0.00046 0.00009 -0.00015 0.00020 142 2S 0.00115 0.00109 -0.00022 0.00051 -0.00037 143 2PX 0.00151 0.00144 0.00661 0.00027 -0.00322 144 2PY 0.00260 0.00073 0.00335 0.00098 -0.00140 145 2PZ -0.00143 0.00197 -0.00188 -0.00268 0.00172 146 3S 0.00233 0.00317 -0.00181 0.00074 -0.00041 147 3PX 0.00024 0.00102 0.00402 0.00048 -0.00164 148 3PY 0.00178 0.00109 0.00182 0.00057 -0.00092 149 3PZ -0.00040 0.00150 -0.00049 -0.00164 0.00148 150 4XX 0.00016 0.00003 -0.00013 -0.00002 -0.00009 151 4YY -0.00009 0.00000 0.00046 -0.00005 -0.00017 152 4ZZ -0.00019 -0.00009 -0.00012 0.00015 0.00028 153 4XY 0.00051 -0.00024 0.00031 0.00001 -0.00014 154 4XZ -0.00022 0.00015 0.00003 -0.00005 -0.00022 155 4YZ -0.00024 0.00025 -0.00008 -0.00010 0.00002 156 20 C 1S 0.00103 -0.00126 -0.00199 -0.00025 0.00092 157 2S -0.00289 0.00283 0.00468 0.00015 -0.00220 158 2PX -0.00370 0.00312 0.00544 -0.00202 -0.00298 159 2PY -0.00182 0.00488 0.00848 0.00017 -0.00440 160 2PZ 0.00285 -0.00239 -0.00537 0.00170 0.00158 161 3S -0.00283 0.00378 0.00422 0.00202 -0.00217 162 3PX -0.00181 0.00263 0.00238 -0.00103 -0.00113 163 3PY 0.00077 0.00319 0.00289 0.00131 -0.00214 164 3PZ 0.00131 0.00090 -0.00185 -0.00210 0.00105 165 4XX -0.00009 0.00017 0.00001 -0.00091 0.00016 166 4YY 0.00027 0.00053 -0.00003 0.00003 0.00009 167 4ZZ -0.00007 -0.00096 -0.00019 0.00076 -0.00016 168 4XY -0.00042 0.00044 0.00022 -0.00083 -0.00004 169 4XZ 0.00023 0.00025 -0.00033 0.00024 0.00017 170 4YZ 0.00035 0.00043 -0.00045 -0.00031 0.00023 171 21 H 1S 0.00036 0.00079 -0.00053 -0.00162 0.00104 172 2S 0.00066 0.00210 -0.00107 -0.00432 0.00172 173 22 H 1S 0.00013 -0.00287 -0.00122 0.00299 -0.00058 174 2S 0.00052 -0.00682 -0.00213 0.00595 -0.00076 175 23 O 1S 0.00129 0.00202 0.00461 0.00427 -0.00215 176 2S -0.00292 -0.00407 -0.01038 -0.00959 0.00476 177 2PX -0.00996 0.00282 -0.01006 -0.02524 0.00648 178 2PY 0.01443 -0.00007 -0.01494 0.00694 0.00728 179 2PZ 0.00548 0.02386 0.00628 -0.01217 0.00158 180 3S 0.00137 -0.00699 -0.01560 -0.01056 0.00873 181 3PX -0.00611 0.00411 -0.00500 -0.01689 0.00349 182 3PY 0.01026 0.00056 -0.00884 0.00517 0.00418 183 3PZ 0.00363 0.01669 0.00261 -0.01008 0.00136 184 4XX -0.00040 0.00012 -0.00026 -0.00029 0.00022 185 4YY -0.00067 -0.00004 0.00110 -0.00014 -0.00054 186 4ZZ 0.00009 0.00052 0.00001 0.00042 -0.00035 187 4XY 0.00027 0.00021 0.00015 0.00112 -0.00015 188 4XZ 0.00022 0.00011 0.00023 0.00003 0.00025 189 4YZ 0.00004 -0.00101 -0.00023 0.00048 -0.00004 31 32 33 34 35 31 3 H 1S 0.22184 32 2S 0.17495 0.16283 33 4 C 1S 0.01005 0.01225 2.05238 34 2S -0.02228 -0.02251 -0.05880 0.32845 35 2PX 0.00850 0.00744 -0.01343 0.02703 0.33721 36 2PY -0.03212 -0.05656 -0.00314 0.00491 -0.03125 37 2PZ 0.01938 0.03288 0.00984 -0.01368 0.04076 38 3S -0.05143 -0.05068 -0.19346 0.28562 0.06022 39 3PX 0.00123 0.00782 -0.01797 0.03480 0.10401 40 3PY -0.01887 -0.02235 -0.01354 0.01286 -0.02813 41 3PZ 0.00386 0.00788 -0.00348 -0.01044 0.02463 42 4XX 0.00232 0.00410 -0.01362 -0.00741 -0.01031 43 4YY 0.00144 -0.00243 -0.01456 -0.00626 0.00260 44 4ZZ 0.00008 0.00107 -0.01654 -0.00116 0.00178 45 4XY -0.00068 -0.00133 0.00058 -0.00106 -0.00932 46 4XZ -0.00049 -0.00147 -0.00013 -0.00002 0.01842 47 4YZ -0.00763 -0.00695 -0.00209 0.00430 0.00059 48 5 H 1S -0.02315 -0.02292 -0.05851 0.11574 -0.00451 49 2S -0.02292 -0.01927 -0.01276 0.02892 -0.02123 50 6 H 1S -0.00622 -0.01246 0.00803 -0.01790 -0.02713 51 2S -0.01823 -0.02490 0.01086 -0.02004 -0.04118 52 7 C 1S -0.00103 -0.00250 -0.00252 0.00448 0.00659 53 2S 0.00055 0.00183 0.00418 -0.01311 -0.01391 54 2PX -0.00092 0.00307 -0.00564 0.01409 0.01376 55 2PY 0.00127 0.00294 -0.00049 0.00285 0.00060 56 2PZ -0.00031 -0.00208 -0.00707 0.02463 0.03288 57 3S 0.00605 0.01343 0.00448 -0.01032 -0.02583 58 3PX -0.00232 -0.00220 -0.00604 0.00660 0.00752 59 3PY 0.00204 -0.00021 -0.00022 0.00457 0.00469 60 3PZ 0.00205 0.00176 -0.00566 0.01454 0.02604 61 4XX -0.00011 -0.00042 -0.00053 0.00085 0.00027 62 4YY -0.00025 -0.00023 0.00025 -0.00103 -0.00194 63 4ZZ 0.00013 0.00016 -0.00113 0.00133 0.00396 64 4XY 0.00016 -0.00018 0.00004 -0.00040 0.00010 65 4XZ 0.00018 0.00096 -0.00155 0.00369 0.00561 66 4YZ -0.00108 -0.00207 0.00003 -0.00064 -0.00163 67 8 H 1S 0.00034 -0.00301 0.00428 -0.00924 -0.01012 68 2S -0.00344 -0.01101 0.00442 -0.01126 -0.01083 69 9 H 1S 0.00209 0.00613 -0.00664 0.01694 0.02581 70 2S 0.00483 0.00877 -0.00816 0.02483 0.04248 71 10 C 1S -0.00604 -0.00814 -0.00254 0.00511 0.00529 72 2S 0.01227 0.02021 0.00516 -0.00791 -0.00884 73 2PX -0.00312 -0.01075 0.00064 -0.00110 -0.00326 74 2PY 0.00863 0.01126 -0.00226 0.00498 0.01221 75 2PZ -0.03154 -0.06317 -0.00841 0.01279 0.01226 76 3S 0.03359 0.04504 0.01212 -0.02538 -0.03596 77 3PX 0.00593 0.00119 0.00064 0.00236 -0.00085 78 3PY 0.00716 0.00785 0.00022 0.00149 0.00804 79 3PZ -0.03760 -0.05671 -0.00436 0.00708 0.01061 80 4XX -0.00052 -0.00156 -0.00040 0.00088 0.00102 81 4YY -0.00001 -0.00003 -0.00006 0.00013 -0.00019 82 4ZZ -0.00062 -0.00030 0.00030 -0.00025 0.00009 83 4XY -0.00025 -0.00062 0.00003 -0.00029 -0.00067 84 4XZ -0.00241 -0.00308 0.00011 -0.00049 -0.00029 85 4YZ -0.00090 -0.00170 -0.00002 -0.00056 -0.00052 86 11 H 1S 0.00340 0.00251 -0.00174 0.00375 0.00616 87 2S 0.01380 0.01340 -0.00603 0.01279 0.01316 88 12 H 1S -0.01086 -0.02316 -0.00019 -0.00114 -0.00095 89 2S -0.01936 -0.03267 -0.00166 -0.00020 0.00232 90 13 C 1S -0.00016 0.00076 -0.00392 0.00751 0.00801 91 2S 0.00007 -0.00152 0.00657 -0.01603 -0.02325 92 2PX -0.00104 -0.01463 -0.01416 0.03444 0.02212 93 2PY -0.00174 -0.00842 -0.00338 0.00884 0.00400 94 2PZ 0.00277 -0.02330 -0.00130 0.00307 -0.01171 95 3S 0.00702 0.00375 0.01390 -0.02868 -0.01713 96 3PX -0.00302 -0.01069 -0.01498 0.03186 0.01618 97 3PY -0.00240 -0.00493 -0.00639 0.01123 0.02648 98 3PZ 0.00219 -0.01816 -0.00338 0.00870 0.00480 99 4XX 0.00078 0.00116 -0.00162 0.00330 0.00826 100 4YY -0.00054 -0.00083 0.00022 -0.00083 -0.00306 101 4ZZ 0.00009 0.00017 -0.00023 -0.00033 -0.00303 102 4XY 0.00067 0.00035 0.00002 -0.00018 0.00041 103 4XZ -0.00002 -0.00014 -0.00049 0.00157 0.00165 104 4YZ 0.00092 0.00034 -0.00119 0.00256 0.00365 105 14 H 1S -0.00009 0.00166 -0.00395 0.00909 0.01280 106 2S -0.00030 0.00127 -0.00581 0.01274 0.02986 107 15 C 1S 0.01135 0.01649 -0.00238 0.00640 0.00199 108 2S -0.02359 -0.02755 0.00631 -0.01146 -0.00994 109 2PX 0.02778 0.05157 -0.00740 0.02171 0.00635 110 2PY 0.00188 0.00205 -0.01000 0.01952 0.00660 111 2PZ 0.03539 0.07632 -0.00175 0.01103 0.00418 112 3S -0.07305 -0.08659 0.00231 -0.01533 0.00754 113 3PX 0.02040 0.02620 -0.00347 0.01150 0.01144 114 3PY 0.02073 0.02717 -0.00225 0.00949 -0.01434 115 3PZ 0.01842 0.03750 -0.00298 0.00837 0.00808 116 4XX 0.00004 -0.00147 -0.00021 0.00012 -0.00008 117 4YY -0.00317 -0.00284 -0.00124 0.00282 0.00096 118 4ZZ 0.00628 0.00663 0.00096 -0.00190 -0.00180 119 4XY -0.00255 -0.00326 -0.00086 0.00139 0.00102 120 4XZ 0.00376 0.00045 -0.00014 0.00012 0.00105 121 4YZ -0.00160 -0.00314 -0.00058 0.00089 0.00069 122 16 H 1S -0.01629 -0.01795 -0.00686 0.01345 0.00353 123 2S -0.01948 -0.02112 -0.00969 0.01909 0.01126 124 17 C 1S 0.00207 0.00134 -0.00168 0.00267 0.00576 125 2S -0.00664 -0.00537 0.00294 -0.00444 -0.01037 126 2PX 0.01538 0.01006 -0.01059 0.02341 0.03006 127 2PY -0.00152 0.00862 -0.00237 0.00465 0.01241 128 2PZ 0.01475 -0.00282 -0.01214 0.03134 0.03324 129 3S 0.00526 0.01677 0.00539 -0.00632 -0.04539 130 3PX 0.00453 -0.00796 -0.00568 0.01242 0.03231 131 3PY -0.00153 0.00318 -0.00374 0.00581 0.01740 132 3PZ 0.01347 0.00183 -0.01052 0.02568 0.02687 133 4XX -0.00133 -0.00192 -0.00013 0.00010 0.00109 134 4YY -0.00024 -0.00024 -0.00005 0.00029 -0.00027 135 4ZZ 0.00179 0.00247 -0.00009 0.00029 -0.00005 136 4XY 0.00041 0.00143 0.00035 -0.00105 -0.00055 137 4XZ 0.00013 -0.00097 -0.00029 0.00037 0.00065 138 4YZ -0.00001 0.00124 0.00006 -0.00002 0.00012 139 18 H 1S -0.00005 0.00583 0.00002 -0.00045 0.00341 140 2S 0.00175 0.00720 0.00159 -0.00395 -0.00168 141 19 O 1S -0.00256 -0.00306 0.00372 -0.00591 0.03096 142 2S 0.00643 0.00768 -0.00729 0.00825 -0.07066 143 2PX 0.01344 0.03095 -0.05746 0.11570 -0.26687 144 2PY 0.01109 0.03154 -0.02218 0.04223 -0.09399 145 2PZ -0.00172 0.00538 0.02145 -0.04808 0.11998 146 3S 0.01878 0.02030 0.02129 -0.02776 -0.05849 147 3PX 0.00890 0.02060 -0.02506 0.05613 -0.15652 148 3PY 0.01046 0.02583 -0.01653 0.03283 -0.07330 149 3PZ -0.00066 0.00379 0.00811 -0.02055 0.05227 150 4XX 0.00053 0.00098 -0.00579 0.00927 -0.00138 151 4YY 0.00028 0.00120 -0.00081 -0.00013 -0.00381 152 4ZZ -0.00111 -0.00211 0.00001 -0.00176 0.00226 153 4XY -0.00111 -0.00032 -0.00430 0.00814 -0.01290 154 4XZ 0.00115 0.00139 0.00352 -0.00560 0.00421 155 4YZ 0.00068 0.00120 0.00152 -0.00298 0.00544 156 20 C 1S -0.00579 -0.00715 -0.00308 0.00579 -0.00779 157 2S 0.01550 0.01916 0.00555 -0.01478 0.01914 158 2PX 0.01447 0.02193 0.01138 -0.02844 0.03166 159 2PY 0.02634 0.02990 -0.00176 0.00516 -0.04271 160 2PZ -0.01194 -0.02581 -0.00674 0.01580 -0.02352 161 3S 0.02596 0.02595 0.00985 -0.01173 0.02931 162 3PX 0.01227 0.01710 0.00953 -0.01603 0.01375 163 3PY 0.02370 0.02549 -0.00159 0.00392 -0.03520 164 3PZ 0.00102 0.00148 -0.00497 0.00885 -0.02019 165 4XX -0.00040 0.00124 -0.00197 0.00431 -0.00992 166 4YY 0.00121 0.00231 0.00179 -0.00405 0.01064 167 4ZZ -0.00252 -0.00530 -0.00059 0.00117 -0.00320 168 4XY 0.00084 0.00150 0.00084 -0.00159 0.00407 169 4XZ 0.00092 0.00062 -0.00016 0.00000 0.00330 170 4YZ 0.00187 0.00271 0.00003 0.00011 0.00026 171 21 H 1S 0.00145 0.00548 -0.00611 0.01419 -0.02788 172 2S 0.00298 0.01251 -0.00598 0.01423 -0.04132 173 22 H 1S -0.00900 -0.02135 -0.00120 0.00289 -0.00766 174 2S -0.02503 -0.04432 -0.00057 0.00182 -0.00229 175 23 O 1S 0.01256 0.01245 -0.00109 0.00490 -0.00674 176 2S -0.02757 -0.02642 0.00446 -0.01210 0.01839 177 2PX 0.00101 0.00795 0.00594 -0.01463 -0.01307 178 2PY -0.00831 -0.00471 -0.02071 0.04596 -0.02911 179 2PZ 0.06436 0.11852 -0.00188 0.00380 0.00477 180 3S -0.06159 -0.05256 -0.00359 -0.01122 0.03155 181 3PX 0.01120 0.02160 0.00420 -0.01289 -0.00879 182 3PY -0.00314 0.00143 -0.01474 0.03571 -0.01943 183 3PZ 0.05341 0.08787 -0.00218 0.00383 0.00489 184 4XX 0.00138 -0.00017 0.00008 0.00025 -0.00068 185 4YY -0.00007 0.00023 0.00135 -0.00162 0.00108 186 4ZZ 0.00561 0.00502 0.00042 0.00019 0.00083 187 4XY 0.00167 0.00189 0.00056 -0.00100 0.00125 188 4XZ -0.00447 -0.00191 -0.00009 0.00010 0.00046 189 4YZ -0.00261 -0.00483 -0.00049 0.00127 -0.00148 36 37 38 39 40 36 2PY 0.40986 37 2PZ 0.02466 0.41110 38 3S 0.03587 -0.02066 0.33641 39 3PX -0.01625 0.01503 0.04178 0.05442 40 3PY 0.16582 0.00734 0.03832 -0.00725 0.08234 41 3PZ 0.00926 0.15444 0.00505 0.00824 0.00221 42 4XX -0.00903 0.01752 -0.01155 -0.00480 -0.00249 43 4YY 0.01858 -0.00146 -0.00364 -0.00080 0.00501 44 4ZZ -0.01231 -0.01764 0.00298 0.00271 -0.00380 45 4XY -0.00079 0.00046 -0.00350 -0.00293 -0.00074 46 4XZ 0.00060 -0.00040 0.00314 0.00182 -0.00068 47 4YZ -0.00181 -0.01358 0.00597 0.00007 -0.00035 48 5 H 1S -0.10814 -0.25302 0.11083 0.01345 -0.03586 49 2S -0.09428 -0.21712 0.03416 0.00623 -0.03078 50 6 H 1S 0.02593 -0.00712 -0.04485 -0.02038 0.00085 51 2S 0.05931 -0.01713 -0.04572 -0.02158 0.01064 52 7 C 1S -0.00022 0.00917 0.00941 0.00457 -0.00157 53 2S 0.00382 -0.02287 -0.00791 -0.01120 0.00727 54 2PX -0.00829 0.01351 0.03810 0.02610 -0.01738 55 2PY 0.00485 0.00694 -0.00496 -0.00610 0.00227 56 2PZ -0.00020 0.03366 0.00343 0.03777 -0.02398 57 3S -0.01596 -0.04223 0.00633 -0.00982 0.01165 58 3PX -0.00785 -0.00418 0.01685 0.01165 -0.01117 59 3PY 0.00630 0.01278 0.00970 0.00145 0.00520 60 3PZ 0.01041 0.04168 -0.00181 0.01279 -0.00758 61 4XX 0.00025 0.00051 0.00051 0.00131 -0.00066 62 4YY 0.00151 -0.00195 -0.00251 -0.00087 0.00023 63 4ZZ -0.00164 0.00335 0.00234 0.00060 0.00002 64 4XY -0.00071 -0.00013 -0.00153 -0.00096 0.00049 65 4XZ -0.00219 0.00700 0.00449 0.00332 -0.00174 66 4YZ 0.00060 -0.00119 0.00120 -0.00162 0.00109 67 8 H 1S 0.00513 -0.01594 -0.02614 -0.00813 0.00541 68 2S 0.00660 -0.03031 -0.02700 -0.00169 0.00164 69 9 H 1S -0.01011 0.02336 0.02456 0.02909 -0.01827 70 2S -0.01536 0.04583 0.03224 0.03527 -0.02214 71 10 C 1S 0.00294 0.00464 0.01061 0.00088 0.00138 72 2S -0.00333 -0.00797 -0.02802 -0.00071 -0.00296 73 2PX 0.00437 -0.00133 -0.01370 -0.00977 0.01170 74 2PY -0.00712 0.00988 0.00772 0.01480 -0.00238 75 2PZ 0.01374 0.01074 0.07535 0.00179 0.01712 76 3S -0.02519 -0.02211 -0.06839 -0.00767 -0.01690 77 3PX -0.00024 0.00396 -0.00219 -0.00457 0.00526 78 3PY -0.00448 0.01030 0.00424 0.00924 0.00242 79 3PZ 0.01296 0.00345 0.03902 0.00106 0.00939 80 4XX 0.00032 0.00080 0.00332 0.00055 0.00029 81 4YY 0.00199 -0.00049 0.00113 -0.00048 0.00169 82 4ZZ -0.00154 0.00025 -0.00232 0.00021 -0.00147 83 4XY 0.00138 -0.00049 -0.00141 -0.00122 0.00141 84 4XZ 0.00025 -0.00004 -0.00085 -0.00041 0.00061 85 4YZ -0.00022 -0.00076 0.00095 -0.00097 0.00042 86 11 H 1S -0.00397 0.00451 0.02355 0.00890 -0.00535 87 2S -0.00026 0.01178 0.04132 0.00861 -0.00208 88 12 H 1S 0.00249 -0.00088 0.00606 -0.00432 0.00988 89 2S 0.00193 -0.00233 0.01201 -0.00620 0.00848 90 13 C 1S -0.00324 0.00350 0.01321 0.00762 -0.00249 91 2S 0.00752 -0.00504 -0.02471 -0.00710 0.00772 92 2PX -0.01292 0.01519 0.07866 -0.00376 -0.02094 93 2PY -0.00277 0.00366 0.00590 -0.00155 -0.00353 94 2PZ 0.00086 -0.01803 0.03273 -0.01715 -0.01166 95 3S 0.01149 -0.02250 -0.01083 0.00032 0.01413 96 3PX -0.00895 0.01669 0.04874 -0.00234 -0.01139 97 3PY -0.00558 0.00822 0.02559 0.00314 0.00000 98 3PZ -0.00851 -0.00700 0.03564 -0.00617 -0.01436 99 4XX -0.00204 0.00487 0.00348 0.00265 -0.00071 100 4YY 0.00071 -0.00058 -0.00180 -0.00114 -0.00036 101 4ZZ 0.00006 -0.00230 0.00058 -0.00098 0.00040 102 4XY 0.00017 -0.00035 -0.00105 -0.00004 -0.00008 103 4XZ -0.00004 -0.00001 0.00107 0.00105 -0.00060 104 4YZ -0.00251 0.00257 0.00412 0.00065 -0.00207 105 14 H 1S -0.00778 0.01444 0.02238 0.00207 -0.00501 106 2S -0.01540 0.01844 0.03025 0.00577 -0.00910 107 15 C 1S 0.01027 0.00353 -0.00412 0.00008 0.00453 108 2S -0.02746 -0.01014 -0.02630 -0.00475 -0.01911 109 2PX 0.03211 0.01751 0.02821 0.00217 0.02202 110 2PY 0.03839 0.00662 0.08008 0.00338 0.04771 111 2PZ 0.02274 0.00638 -0.03244 0.00960 0.00645 112 3S -0.04314 -0.01993 -0.01390 -0.00920 -0.02659 113 3PX 0.02548 0.02759 0.00703 0.00133 0.00967 114 3PY 0.01141 -0.00951 0.02115 0.00218 0.01495 115 3PZ 0.03356 0.00084 -0.00869 0.00907 0.01358 116 4XX -0.00321 -0.00018 0.00126 -0.00056 -0.00268 117 4YY 0.00725 0.00077 0.00599 0.00016 0.00467 118 4ZZ -0.00215 -0.00130 -0.00530 0.00045 -0.00092 119 4XY 0.00615 0.00030 0.00177 0.00035 0.00220 120 4XZ -0.00108 0.00023 0.00006 -0.00038 -0.00102 121 4YZ 0.00369 0.00034 0.00194 0.00038 0.00146 122 16 H 1S 0.03466 0.00251 0.04888 -0.00005 0.03218 123 2S 0.06570 0.01302 0.05777 0.00044 0.04612 124 17 C 1S 0.00357 0.00137 0.00681 0.00140 0.00273 125 2S -0.00849 -0.00048 -0.01184 -0.00554 -0.00758 126 2PX 0.00865 0.01259 0.04292 0.00596 -0.00095 127 2PY -0.00673 0.00453 0.01454 0.00609 -0.00160 128 2PZ -0.02061 0.02027 0.05523 -0.00386 -0.02972 129 3S -0.00589 -0.01964 -0.02638 -0.00509 -0.00605 130 3PX -0.00066 0.01502 0.02535 0.00169 -0.00843 131 3PY -0.00084 0.00315 0.02311 0.00530 0.00402 132 3PZ -0.01612 0.01502 0.04374 0.00085 -0.02019 133 4XX -0.00105 -0.00026 0.00001 0.00043 -0.00103 134 4YY 0.00149 0.00030 0.00145 -0.00008 0.00143 135 4ZZ -0.00034 -0.00003 -0.00047 0.00006 -0.00020 136 4XY 0.00112 -0.00045 -0.00361 0.00050 0.00084 137 4XZ 0.00099 -0.00002 0.00168 0.00015 0.00073 138 4YZ 0.00099 0.00067 -0.00118 0.00057 0.00109 139 18 H 1S 0.00194 -0.00056 -0.00245 0.00348 0.00176 140 2S 0.00158 -0.00360 -0.01179 0.00327 0.00187 141 19 O 1S 0.00578 -0.01779 0.04088 -0.00224 0.00714 142 2S -0.02102 0.04079 -0.10183 0.00931 -0.01617 143 2PX -0.09651 0.13534 0.08252 -0.03533 -0.01873 144 2PY -0.00894 0.04002 0.07124 -0.00686 0.04460 145 2PZ 0.03155 -0.04784 0.00479 0.12154 0.01475 146 3S 0.02857 0.04289 -0.16129 0.01970 -0.00313 147 3PX -0.05819 0.06444 0.03680 -0.01047 -0.00993 148 3PY -0.01960 0.03487 0.04953 -0.00783 0.02484 149 3PZ 0.01856 -0.04088 0.01283 0.07475 0.00978 150 4XX -0.00753 0.00679 0.00852 0.00091 -0.00283 151 4YY 0.00023 0.00152 0.00239 -0.00130 0.00201 152 4ZZ -0.00341 -0.00895 0.00084 -0.00078 -0.00156 153 4XY 0.00509 0.00709 0.00749 -0.00182 0.00375 154 4XZ 0.00181 0.00532 -0.00306 0.00156 0.00058 155 4YZ -0.00332 -0.00093 -0.00134 0.00505 -0.00132 156 20 C 1S 0.01124 0.00495 0.00768 -0.00446 0.00850 157 2S -0.03451 -0.01146 -0.01100 0.00642 -0.02018 158 2PX -0.02057 -0.02107 -0.04655 0.01640 -0.00779 159 2PY -0.02458 0.03247 -0.01773 -0.03932 -0.02952 160 2PZ 0.02115 0.00366 0.02695 -0.02183 0.00637 161 3S -0.05252 -0.02241 -0.00156 0.00454 -0.02742 162 3PX -0.01915 -0.01509 -0.02005 0.00781 -0.00699 163 3PY 0.00001 0.03100 -0.00522 -0.01617 -0.00024 164 3PZ 0.01797 -0.00173 0.01289 -0.00179 0.00825 165 4XX -0.00070 0.00605 0.00423 -0.00115 0.00006 166 4YY 0.00488 -0.00511 -0.00352 0.00586 0.00242 167 4ZZ -0.00150 0.00139 -0.00023 -0.00534 -0.00123 168 4XY -0.00165 -0.00177 -0.00173 -0.00294 -0.00303 169 4XZ -0.00041 -0.00146 0.00224 0.00110 -0.00026 170 4YZ 0.00278 0.00054 -0.00074 0.00002 0.00267 171 21 H 1S -0.00572 0.01478 0.02395 -0.00369 -0.00304 172 2S 0.00387 0.01466 0.02165 0.00040 0.00429 173 22 H 1S -0.00309 0.00233 0.00497 -0.02038 -0.00617 174 2S 0.00425 0.01226 -0.00231 -0.03009 -0.00355 175 23 O 1S -0.00008 0.00556 -0.02014 -0.00338 -0.00810 176 2S -0.01143 -0.01028 0.04188 0.00596 0.01231 177 2PX -0.04714 -0.00159 -0.02138 -0.01149 -0.02825 178 2PY 0.06994 0.01298 0.11769 0.01702 0.08222 179 2PZ 0.03138 -0.00903 0.01157 0.01062 0.01988 180 3S 0.03249 -0.04351 0.07242 0.02062 0.04690 181 3PX -0.03330 -0.00526 -0.01637 -0.00941 -0.01801 182 3PY 0.05641 0.01162 0.08204 0.01049 0.05837 183 3PZ 0.02556 -0.00850 0.00912 0.00858 0.01588 184 4XX -0.00328 0.00118 0.00036 -0.00044 -0.00203 185 4YY -0.00365 0.00068 -0.00604 -0.00073 -0.00421 186 4ZZ -0.00328 0.00167 -0.00124 -0.00014 -0.00144 187 4XY -0.00618 -0.00048 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 41 42 43 44 45 41 3PZ 0.06708 42 4XX 0.00392 0.00336 43 4YY 0.00023 -0.00092 0.00183 44 4ZZ -0.00499 -0.00137 -0.00037 0.00221 45 4XY -0.00064 0.00041 -0.00002 -0.00020 0.00129 46 4XZ 0.00023 -0.00032 0.00032 -0.00026 -0.00052 47 4YZ -0.00459 -0.00052 -0.00026 0.00055 -0.00019 48 5 H 1S -0.09139 -0.01300 -0.00564 0.01571 -0.00099 49 2S -0.07238 -0.01183 -0.00417 0.01608 -0.00042 50 6 H 1S -0.00886 -0.00091 0.00662 -0.00235 -0.00498 51 2S -0.01394 -0.00252 0.00807 -0.00336 -0.00239 52 7 C 1S 0.00822 0.00029 0.00036 -0.00178 -0.00018 53 2S -0.00764 -0.00099 -0.00105 0.00299 0.00057 54 2PX 0.01312 0.00000 0.00056 -0.00149 -0.00014 55 2PY 0.00356 0.00016 0.00135 -0.00182 -0.00097 56 2PZ 0.00079 0.00319 0.00310 -0.00939 -0.00220 57 3S -0.01092 -0.00147 -0.00392 0.00587 -0.00044 58 3PX 0.00196 -0.00071 0.00051 -0.00011 0.00018 59 3PY 0.00668 -0.00059 0.00060 -0.00040 -0.00049 60 3PZ 0.00530 0.00499 0.00147 -0.00792 -0.00130 61 4XX -0.00027 0.00007 0.00006 -0.00023 0.00003 62 4YY -0.00102 -0.00012 0.00030 -0.00008 -0.00010 63 4ZZ 0.00158 0.00018 -0.00025 0.00008 -0.00004 64 4XY -0.00041 0.00000 -0.00005 0.00008 0.00002 65 4XZ 0.00322 -0.00005 -0.00004 -0.00022 -0.00019 66 4YZ 0.00033 -0.00018 0.00012 0.00024 -0.00006 67 8 H 1S -0.01468 0.00060 -0.00026 0.00002 0.00039 68 2S -0.01868 -0.00179 0.00102 0.00133 0.00136 69 9 H 1S 0.00908 0.00087 0.00016 -0.00272 -0.00073 70 2S 0.01869 0.00057 0.00020 -0.00312 -0.00107 71 10 C 1S 0.00266 -0.00001 -0.00008 -0.00039 0.00011 72 2S -0.00991 0.00018 0.00016 0.00068 -0.00030 73 2PX -0.00499 0.00051 0.00038 -0.00089 0.00045 74 2PY -0.00088 0.00120 -0.00175 0.00040 0.00058 75 2PZ 0.02154 -0.00062 0.00114 -0.00082 0.00040 76 3S -0.01556 0.00086 0.00021 0.00135 -0.00073 77 3PX -0.00104 0.00049 -0.00004 -0.00056 0.00003 78 3PY 0.00143 0.00086 -0.00179 0.00069 0.00055 79 3PZ 0.00964 -0.00143 0.00120 -0.00027 0.00061 80 4XX 0.00093 -0.00002 0.00003 -0.00003 -0.00001 81 4YY -0.00013 -0.00003 0.00001 -0.00002 -0.00006 82 4ZZ -0.00034 0.00008 -0.00002 -0.00005 0.00010 83 4XY -0.00060 0.00001 0.00003 -0.00003 0.00000 84 4XZ -0.00001 0.00003 0.00005 -0.00007 0.00016 85 4YZ 0.00055 -0.00008 -0.00008 0.00025 0.00015 86 11 H 1S 0.00660 -0.00014 -0.00034 0.00075 -0.00023 87 2S 0.01110 0.00026 -0.00055 0.00013 -0.00052 88 12 H 1S 0.00036 0.00034 0.00016 -0.00005 0.00091 89 2S 0.00201 0.00020 0.00011 0.00001 0.00142 90 13 C 1S 0.00184 -0.00216 0.00031 0.00044 -0.00042 91 2S -0.00857 0.00451 -0.00124 -0.00170 0.00099 92 2PX 0.02976 -0.01137 0.00408 0.00468 -0.00144 93 2PY -0.01152 -0.00446 0.00166 0.00074 -0.00104 94 2PZ -0.00690 -0.00005 0.00115 0.00096 0.00159 95 3S -0.00387 -0.00039 -0.00059 0.00211 0.00185 96 3PX 0.01214 -0.00262 0.00100 0.00034 -0.00106 97 3PY 0.00338 -0.00208 -0.00002 0.00072 -0.00145 98 3PZ 0.00278 -0.00248 0.00139 0.00166 0.00085 99 4XX 0.00228 0.00022 -0.00022 -0.00017 -0.00016 100 4YY -0.00045 -0.00023 0.00029 0.00000 -0.00010 101 4ZZ -0.00031 -0.00019 -0.00004 0.00031 0.00009 102 4XY -0.00123 0.00025 0.00007 -0.00019 -0.00012 103 4XZ -0.00041 -0.00019 0.00014 -0.00013 -0.00011 104 4YZ 0.00165 -0.00020 0.00000 0.00004 -0.00010 105 14 H 1S 0.02001 -0.00202 0.00006 0.00127 -0.00027 106 2S 0.02333 -0.00302 -0.00010 0.00192 -0.00065 107 15 C 1S -0.00269 -0.00029 -0.00040 -0.00016 -0.00091 108 2S -0.00686 0.00023 0.00039 0.00041 0.00179 109 2PX 0.00805 -0.00063 -0.00089 0.00006 -0.00519 110 2PY 0.00448 -0.00026 -0.00089 -0.00015 -0.00369 111 2PZ -0.01931 0.00036 -0.00093 -0.00068 -0.00338 112 3S -0.00878 -0.00081 0.00016 0.00103 0.00207 113 3PX 0.01256 -0.00061 0.00088 -0.00113 -0.00235 114 3PY -0.00272 -0.00042 -0.00021 0.00050 -0.00197 115 3PZ -0.00975 -0.00082 0.00074 -0.00085 -0.00145 116 4XX 0.00127 -0.00011 0.00014 0.00007 -0.00002 117 4YY 0.00007 -0.00020 0.00014 -0.00018 -0.00020 118 4ZZ -0.00120 0.00017 -0.00013 0.00012 0.00004 119 4XY 0.00043 -0.00021 0.00034 -0.00022 0.00014 120 4XZ 0.00014 -0.00004 0.00020 -0.00007 0.00016 121 4YZ 0.00046 -0.00011 0.00021 -0.00018 0.00013 122 16 H 1S 0.00061 -0.00084 0.00041 -0.00056 -0.00177 123 2S 0.00379 -0.00114 0.00134 -0.00181 -0.00169 124 17 C 1S 0.00395 0.00021 -0.00014 -0.00015 0.00003 125 2S -0.00339 -0.00060 0.00045 0.00029 -0.00053 126 2PX 0.00373 -0.00207 0.00134 -0.00020 -0.00069 127 2PY 0.01616 0.00186 -0.00159 0.00044 0.00003 128 2PZ 0.01276 -0.00286 0.00180 0.00042 -0.00188 129 3S -0.01419 0.00019 0.00041 0.00043 -0.00082 130 3PX 0.00784 -0.00234 0.00179 -0.00010 -0.00030 131 3PY 0.00979 -0.00010 -0.00105 0.00091 -0.00037 132 3PZ 0.00859 -0.00128 0.00096 -0.00024 -0.00141 133 4XX 0.00051 0.00000 0.00002 0.00001 0.00020 134 4YY -0.00016 0.00009 -0.00004 -0.00008 -0.00006 135 4ZZ 0.00003 -0.00002 -0.00003 0.00005 -0.00008 136 4XY -0.00131 0.00042 -0.00016 -0.00020 0.00012 137 4XZ 0.00020 -0.00009 0.00008 -0.00003 0.00001 138 4YZ 0.00013 0.00000 -0.00003 -0.00006 -0.00014 139 18 H 1S -0.00069 0.00116 -0.00054 -0.00028 0.00057 140 2S -0.00465 0.00263 -0.00109 -0.00088 0.00132 141 19 O 1S 0.00926 -0.00577 0.00129 0.00202 -0.00461 142 2S -0.02140 0.01418 -0.00292 -0.00407 0.01038 143 2PX 0.05834 0.00478 -0.00995 0.00283 0.01006 144 2PY 0.01322 0.01416 -0.01443 0.00007 -0.01494 145 2PZ 0.01267 -0.03039 0.00548 0.02386 -0.00628 146 3S -0.03160 0.01453 0.00138 -0.00699 0.01560 147 3PX 0.02937 0.00083 -0.00611 0.00411 0.00500 148 3PY 0.01088 0.01067 -0.01026 -0.00056 -0.00883 149 3PZ 0.00596 -0.02112 0.00363 0.01669 -0.00262 150 4XX 0.00310 -0.00006 -0.00040 0.00012 0.00026 151 4YY 0.00108 0.00075 -0.00067 -0.00004 -0.00110 152 4ZZ -0.00275 -0.00058 0.00009 0.00052 -0.00001 153 4XY 0.00281 0.00021 -0.00027 -0.00021 0.00015 154 4XZ 0.00305 -0.00033 0.00022 0.00011 -0.00023 155 4YZ 0.00065 -0.00091 -0.00004 0.00101 -0.00023 156 20 C 1S 0.00220 0.00015 0.00103 -0.00126 0.00199 157 2S -0.00014 0.00013 -0.00289 0.00283 -0.00468 158 2PX -0.01246 0.00350 -0.00370 0.00312 -0.00544 159 2PY 0.01589 0.00217 0.00182 -0.00488 0.00848 160 2PZ -0.00539 -0.00148 0.00285 -0.00239 0.00537 161 3S -0.00203 -0.00221 -0.00283 0.00378 -0.00422 162 3PX -0.00533 0.00008 -0.00181 0.00263 -0.00238 163 3PY 0.00870 0.00420 -0.00077 -0.00319 0.00289 164 3PZ 0.00003 -0.00242 0.00131 0.00090 0.00185 165 4XX 0.00422 -0.00029 -0.00009 0.00017 -0.00001 166 4YY -0.00247 -0.00054 0.00027 0.00053 0.00003 167 4ZZ -0.00124 0.00103 -0.00007 -0.00096 0.00019 168 4XY 0.00037 -0.00005 0.00042 -0.00044 0.00022 169 4XZ -0.00018 -0.00063 0.00023 0.00025 0.00033 170 4YZ -0.00120 0.00099 -0.00035 -0.00043 -0.00045 171 21 H 1S 0.01475 -0.00282 0.00036 0.00079 0.00053 172 2S 0.01618 -0.00396 0.00066 0.00210 0.00107 173 22 H 1S -0.00642 0.00245 0.00013 -0.00287 0.00122 174 2S -0.00952 0.00636 0.00052 -0.00682 0.00213 175 23 O 1S -0.00135 0.00008 -0.00084 -0.00046 -0.00009 176 2S 0.00470 -0.00010 0.00115 0.00109 0.00022 177 2PX 0.02004 -0.00062 0.00151 0.00144 -0.00661 178 2PY -0.00967 0.00229 -0.00260 -0.00073 0.00335 179 2PZ 0.00619 -0.00058 -0.00143 0.00197 0.00188 180 3S -0.00839 -0.00343 0.00233 0.00317 0.00181 181 3PX 0.01204 0.00018 0.00024 0.00102 -0.00402 182 3PY -0.00594 0.00178 -0.00178 -0.00109 0.00182 183 3PZ 0.00362 -0.00086 -0.00040 0.00150 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 46 47 48 49 50 46 4XZ 0.00187 47 4YZ 0.00018 0.00104 48 5 H 1S -0.00091 0.01062 0.22184 49 2S -0.00260 0.00864 0.17495 0.16283 50 6 H 1S -0.00026 -0.00339 -0.01630 -0.01795 0.21819 51 2S -0.00171 -0.00252 -0.01948 -0.02112 0.17494 52 7 C 1S -0.00068 -0.00021 -0.00604 -0.00814 0.00909 53 2S 0.00157 0.00060 0.01227 0.02021 -0.01899 54 2PX -0.00056 -0.00067 -0.00312 -0.01075 -0.00247 55 2PY -0.00151 0.00011 -0.00863 -0.01125 0.02699 56 2PZ -0.00523 -0.00060 -0.03154 -0.06317 0.02324 57 3S 0.00038 0.00161 0.03359 0.04504 -0.05104 58 3PX -0.00013 0.00006 0.00593 0.00119 -0.00104 59 3PY -0.00120 -0.00046 -0.00716 -0.00784 0.00613 60 3PZ -0.00015 -0.00087 -0.03760 -0.05671 0.01939 61 4XX -0.00024 0.00001 -0.00052 -0.00156 -0.00157 62 4YY -0.00015 -0.00004 -0.00001 -0.00003 0.00623 63 4ZZ 0.00045 -0.00005 -0.00062 -0.00030 -0.00179 64 4XY 0.00003 0.00003 0.00025 0.00062 -0.00042 65 4XZ 0.00016 -0.00020 -0.00241 -0.00308 -0.00017 66 4YZ 0.00014 -0.00005 0.00090 0.00170 0.00551 67 8 H 1S -0.00088 0.00073 0.00340 0.00250 -0.01156 68 2S -0.00281 0.00084 0.01380 0.01340 -0.00962 69 9 H 1S -0.00064 -0.00068 -0.01086 -0.02316 -0.01311 70 2S -0.00041 -0.00129 -0.01936 -0.03267 -0.01254 71 10 C 1S 0.00041 0.00004 -0.00103 -0.00250 -0.00704 72 2S -0.00083 -0.00051 0.00055 0.00183 0.01404 73 2PX -0.00047 0.00030 -0.00092 0.00307 0.00053 74 2PY 0.00101 -0.00080 -0.00127 -0.00294 -0.03513 75 2PZ 0.00100 0.00097 -0.00031 -0.00208 -0.00453 76 3S -0.00303 -0.00134 0.00605 0.01343 0.04543 77 3PX -0.00007 -0.00017 -0.00232 -0.00220 0.00092 78 3PY 0.00053 -0.00055 -0.00204 0.00021 -0.03582 79 3PZ 0.00098 0.00117 0.00205 0.00176 -0.00186 80 4XX 0.00007 0.00000 -0.00011 -0.00042 -0.00063 81 4YY 0.00006 -0.00004 -0.00025 -0.00023 -0.00006 82 4ZZ -0.00004 0.00008 0.00013 0.00016 -0.00017 83 4XY 0.00001 0.00002 -0.00016 0.00018 0.00023 84 4XZ -0.00005 0.00019 0.00018 0.00096 0.00003 85 4YZ 0.00018 0.00011 0.00108 0.00207 -0.00184 86 11 H 1S 0.00079 -0.00046 0.00034 -0.00301 -0.00652 87 2S 0.00171 -0.00083 -0.00344 -0.01101 -0.01109 88 12 H 1S 0.00014 0.00069 0.00209 0.00613 -0.00589 89 2S 0.00074 0.00157 0.00483 0.00877 -0.01208 90 13 C 1S 0.00116 0.00004 0.00207 0.00134 0.00890 91 2S -0.00240 0.00011 -0.00664 -0.00536 -0.01774 92 2PX 0.00351 -0.00003 0.01538 0.01006 0.01759 93 2PY 0.00099 -0.00097 0.00152 -0.00862 0.03276 94 2PZ 0.00030 0.00226 0.01475 -0.00282 -0.01020 95 3S -0.00328 -0.00043 0.00526 0.01676 -0.06392 96 3PX 0.00253 0.00067 0.00453 -0.00796 0.01713 97 3PY 0.00303 -0.00007 0.00153 -0.00318 -0.00175 98 3PZ 0.00046 0.00134 0.01347 0.00183 -0.00985 99 4XX 0.00045 -0.00002 -0.00133 -0.00192 -0.00300 100 4YY -0.00019 -0.00011 -0.00024 -0.00024 0.00670 101 4ZZ -0.00008 0.00006 0.00179 0.00247 -0.00057 102 4XY -0.00001 -0.00002 -0.00041 -0.00143 0.00499 103 4XZ -0.00002 0.00000 0.00013 -0.00097 0.00188 104 4YZ 0.00023 0.00003 0.00001 -0.00124 -0.00258 105 14 H 1S 0.00117 -0.00017 -0.00005 0.00583 -0.02042 106 2S 0.00279 -0.00017 0.00175 0.00720 -0.02513 107 15 C 1S 0.00020 -0.00101 -0.00372 -0.00583 -0.00260 108 2S -0.00108 0.00190 0.01040 0.01237 0.00916 109 2PX 0.00088 -0.00521 -0.01865 -0.02703 -0.00055 110 2PY 0.00075 -0.00246 -0.00922 -0.01838 -0.00785 111 2PZ -0.00019 -0.00303 -0.01492 -0.02504 0.00095 112 3S 0.00209 0.00391 0.02114 0.02086 -0.00022 113 3PX 0.00072 -0.00295 -0.02171 -0.02243 -0.00107 114 3PY -0.00216 -0.00154 0.00347 -0.00042 0.01398 115 3PZ -0.00011 -0.00177 -0.01052 -0.01569 0.00188 116 4XX 0.00002 0.00020 0.00128 0.00122 0.00036 117 4YY 0.00010 -0.00008 -0.00131 -0.00220 0.00021 118 4ZZ -0.00022 -0.00023 0.00023 0.00092 0.00029 119 4XY 0.00008 0.00017 -0.00084 -0.00058 0.00010 120 4XZ 0.00005 0.00009 0.00026 -0.00003 -0.00003 121 4YZ 0.00005 0.00005 -0.00059 -0.00056 -0.00014 122 16 H 1S 0.00049 -0.00090 -0.00622 -0.01246 0.00069 123 2S 0.00162 -0.00130 -0.01824 -0.02491 -0.00193 124 17 C 1S 0.00044 0.00028 -0.00016 0.00076 -0.00794 125 2S -0.00051 -0.00055 0.00007 -0.00152 0.01690 126 2PX 0.00218 0.00079 -0.00104 -0.01463 -0.00172 127 2PY 0.00080 0.00062 0.00174 0.00842 -0.02937 128 2PZ 0.00282 0.00014 0.00277 -0.02330 0.00057 129 3S -0.00418 -0.00111 0.00703 0.00376 0.05753 130 3PX 0.00265 0.00044 -0.00302 -0.01070 -0.00349 131 3PY 0.00156 0.00019 0.00240 0.00493 -0.03075 132 3PZ 0.00184 0.00045 0.00219 -0.01816 0.00152 133 4XX 0.00004 0.00019 0.00078 0.00116 -0.00071 134 4YY -0.00002 -0.00004 -0.00054 -0.00083 -0.00103 135 4ZZ 0.00000 -0.00006 0.00009 0.00017 -0.00037 136 4XY -0.00013 0.00005 -0.00067 -0.00035 -0.00167 137 4XZ 0.00004 0.00000 -0.00002 -0.00014 0.00023 138 4YZ -0.00002 -0.00017 -0.00092 -0.00034 0.00093 139 18 H 1S 0.00001 0.00075 -0.00009 0.00166 -0.00964 140 2S -0.00067 0.00118 -0.00029 0.00127 -0.01680 141 19 O 1S 0.00427 0.00215 0.01256 0.01245 0.00171 142 2S -0.00959 -0.00477 -0.02757 -0.02642 -0.00395 143 2PX -0.02524 -0.00649 0.00101 0.00796 -0.01257 144 2PY -0.00694 0.00728 0.00831 0.00470 0.00546 145 2PZ -0.01217 -0.00158 0.06436 0.11853 -0.00302 146 3S -0.01056 -0.00873 -0.06159 -0.05255 -0.00380 147 3PX -0.01689 -0.00349 0.01120 0.02161 -0.00974 148 3PY -0.00517 0.00418 0.00314 -0.00143 0.00420 149 3PZ -0.01008 -0.00136 0.05341 0.08788 -0.00007 150 4XX -0.00029 -0.00022 0.00138 -0.00017 -0.00110 151 4YY -0.00014 0.00054 -0.00007 0.00023 0.00128 152 4ZZ 0.00042 0.00035 0.00561 0.00502 -0.00011 153 4XY -0.00112 -0.00015 -0.00167 -0.00189 0.00011 154 4XZ 0.00003 -0.00025 -0.00447 -0.00190 0.00006 155 4YZ -0.00048 -0.00004 0.00261 0.00483 -0.00090 156 20 C 1S -0.00025 -0.00092 -0.00579 -0.00715 0.00073 157 2S 0.00015 0.00220 0.01550 0.01916 -0.00276 158 2PX -0.00202 0.00298 0.01447 0.02193 -0.00011 159 2PY -0.00017 -0.00440 -0.02634 -0.02990 -0.00447 160 2PZ 0.00170 -0.00158 -0.01194 -0.02581 0.00364 161 3S 0.00202 0.00217 0.02596 0.02595 -0.00574 162 3PX -0.00103 0.00113 0.01227 0.01710 -0.00090 163 3PY -0.00131 -0.00214 -0.02370 -0.02548 0.00105 164 3PZ -0.00210 -0.00105 0.00102 0.00148 0.00169 165 4XX -0.00091 -0.00016 -0.00040 0.00124 -0.00050 166 4YY 0.00003 -0.00009 0.00121 0.00231 0.00032 167 4ZZ 0.00076 0.00016 -0.00252 -0.00530 0.00020 168 4XY 0.00083 -0.00004 -0.00084 -0.00150 -0.00019 169 4XZ 0.00024 -0.00017 0.00092 0.00062 -0.00032 170 4YZ 0.00031 0.00023 -0.00187 -0.00271 0.00055 171 21 H 1S -0.00162 -0.00104 0.00145 0.00548 -0.00241 172 2S -0.00432 -0.00172 0.00298 0.01252 -0.00154 173 22 H 1S 0.00299 0.00058 -0.00900 -0.02135 0.00142 174 2S 0.00594 0.00076 -0.02503 -0.04432 0.00336 175 23 O 1S -0.00015 -0.00020 -0.00256 -0.00306 0.00023 176 2S 0.00052 0.00037 0.00643 0.00768 -0.00182 177 2PX 0.00027 0.00322 0.01344 0.03095 -0.00875 178 2PY -0.00098 -0.00140 -0.01108 -0.03154 0.01135 179 2PZ -0.00268 -0.00172 -0.00172 0.00538 0.00543 180 3S 0.00074 0.00041 0.01878 0.02030 -0.00102 181 3PX 0.00048 0.00164 0.00890 0.02059 -0.00743 182 3PY -0.00057 -0.00092 -0.01046 -0.02583 0.01042 183 3PZ -0.00164 -0.00148 -0.00066 0.00379 0.00472 184 4XX -0.00002 0.00009 0.00053 0.00098 -0.00054 185 4YY -0.00005 0.00017 0.00028 0.00120 -0.00042 186 4ZZ 0.00015 -0.00028 -0.00111 -0.00211 -0.00047 187 4XY -0.00001 -0.00014 0.00111 0.00032 -0.00061 188 4XZ -0.00005 0.00022 0.00115 0.00139 0.00011 189 4YZ 0.00010 0.00002 -0.00068 -0.00120 0.00042 51 52 53 54 55 51 2S 0.16159 52 7 C 1S 0.00932 2.05154 53 2S -0.01884 -0.05380 0.30601 54 2PX -0.00454 0.00053 0.00078 0.41276 55 2PY 0.05316 0.00223 -0.00188 0.00173 0.38130 56 2PZ 0.04899 -0.00316 0.00328 0.00173 -0.00898 57 3S -0.04957 -0.18745 0.28606 -0.00723 0.00475 58 3PX -0.00111 0.00179 -0.00203 0.18595 0.00109 59 3PY 0.01690 -0.00057 -0.00364 -0.00086 0.17520 60 3PZ 0.02845 0.00137 0.00354 -0.00241 -0.00507 61 4XX -0.00084 -0.01814 0.00083 -0.00301 -0.01098 62 4YY 0.00688 -0.01548 -0.00521 0.00013 0.01559 63 4ZZ -0.00434 -0.01597 -0.00412 0.00293 -0.00820 64 4XY -0.00031 -0.00009 0.00008 -0.01564 -0.00040 65 4XZ -0.00005 -0.00031 0.00081 0.01918 -0.00008 66 4YZ 0.00303 0.00174 -0.00350 -0.00024 0.00149 67 8 H 1S -0.00804 -0.05362 0.10274 -0.22736 -0.09235 68 2S -0.00362 -0.00534 0.01864 -0.19537 -0.07467 69 9 H 1S -0.01041 -0.05379 0.10515 0.21285 -0.08997 70 2S -0.00952 -0.00797 0.02498 0.18939 -0.07453 71 10 C 1S -0.00832 0.01065 -0.02006 -0.00120 -0.06231 72 2S 0.01802 -0.02006 0.03137 0.00256 0.12701 73 2PX 0.00081 -0.00120 0.00256 0.00004 -0.00100 74 2PY -0.05862 0.06231 -0.12701 0.00101 -0.31593 75 2PZ -0.02083 0.00423 -0.00789 -0.00478 0.00510 76 3S 0.04394 0.00322 0.01290 0.00779 0.12945 77 3PX 0.00111 -0.00004 0.00044 -0.00240 -0.00091 78 3PY -0.04596 0.01352 -0.03982 0.00040 -0.14926 79 3PZ -0.00677 0.00384 -0.00889 -0.00253 0.00394 80 4XX -0.00190 0.00233 -0.00541 -0.00023 -0.00731 81 4YY 0.00051 -0.00690 0.01191 0.00027 0.00849 82 4ZZ 0.00002 0.00200 -0.00471 -0.00005 -0.00824 83 4XY 0.00030 -0.00008 0.00020 -0.01157 0.00019 84 4XZ -0.00004 -0.00016 0.00034 -0.00027 0.00014 85 4YZ -0.00262 0.00032 -0.00028 -0.00023 0.00024 86 11 H 1S -0.01580 0.00908 -0.02193 0.01958 -0.02899 87 2S -0.02033 0.01100 -0.02277 0.03713 -0.05132 88 12 H 1S -0.01547 0.00759 -0.01870 -0.01962 -0.02873 89 2S -0.02102 0.00901 -0.01931 -0.03850 -0.05198 90 13 C 1S 0.00911 -0.00286 0.00451 0.00719 -0.00107 91 2S -0.01736 0.00491 -0.01372 -0.01974 0.00356 92 2PX 0.02912 -0.00394 0.01096 0.01276 -0.00154 93 2PY 0.05998 -0.00194 0.00488 0.00917 0.00199 94 2PZ -0.01689 0.01042 -0.02665 -0.01297 0.00267 95 3S -0.05682 0.00839 -0.00539 -0.02893 -0.00562 96 3PX 0.01818 -0.00318 -0.00001 0.01281 0.00754 97 3PY 0.00305 -0.00113 0.00898 0.02071 0.00154 98 3PZ -0.01093 0.01127 -0.02178 -0.01342 0.00294 99 4XX -0.00465 -0.00015 -0.00052 -0.00066 -0.00058 100 4YY 0.00698 0.00034 -0.00114 -0.00128 0.00073 101 4ZZ -0.00099 -0.00141 0.00253 0.00289 -0.00080 102 4XY 0.00307 0.00071 -0.00161 -0.00094 0.00169 103 4XZ 0.00313 0.00061 -0.00154 -0.00039 0.00115 104 4YZ -0.00152 0.00069 -0.00117 -0.00093 0.00115 105 14 H 1S -0.02128 -0.00260 0.00725 0.00100 -0.00568 106 2S -0.02619 -0.00310 0.01099 0.01247 -0.01170 107 15 C 1S -0.00319 -0.00213 0.00465 -0.00006 0.00872 108 2S 0.01547 0.00469 -0.01036 -0.00039 -0.02521 109 2PX -0.00351 -0.00148 0.00354 -0.00076 0.00269 110 2PY -0.02259 -0.00943 0.01853 0.00050 0.03599 111 2PZ 0.00717 0.00506 -0.01621 0.00011 -0.03447 112 3S 0.01088 0.00531 -0.00622 0.00389 -0.02350 113 3PX -0.00228 -0.00032 -0.00056 -0.01604 0.00447 114 3PY 0.00501 -0.00550 0.00892 -0.00072 0.01229 115 3PZ 0.00617 0.00372 -0.00950 -0.00429 -0.03368 116 4XX -0.00030 0.00062 -0.00137 -0.00078 -0.00214 117 4YY 0.00092 -0.00136 0.00286 0.00007 0.00709 118 4ZZ -0.00033 0.00006 -0.00053 0.00065 -0.00337 119 4XY 0.00029 -0.00011 0.00034 -0.00006 0.00060 120 4XZ -0.00005 0.00029 -0.00067 -0.00101 0.00031 121 4YZ -0.00013 0.00116 -0.00208 0.00003 -0.00762 122 16 H 1S -0.00193 -0.00704 0.01404 0.00053 0.03513 123 2S -0.00005 -0.00832 0.01802 0.00081 0.05862 124 17 C 1S -0.01070 -0.00191 0.00368 0.00113 0.00363 125 2S 0.02254 0.00372 -0.00597 -0.00319 -0.00781 126 2PX -0.01004 0.00216 -0.00781 -0.00813 0.01989 127 2PY -0.05364 -0.00181 0.00423 0.00456 -0.00818 128 2PZ 0.00616 0.01473 -0.03305 -0.02088 0.00039 129 3S 0.05641 0.00367 -0.01587 -0.00202 -0.01740 130 3PX -0.00412 0.00351 -0.00533 -0.01182 0.01509 131 3PY -0.03882 -0.00167 0.00777 0.01017 -0.00490 132 3PZ 0.00255 0.01063 -0.02544 -0.01574 0.00274 133 4XX -0.00118 0.00014 -0.00021 -0.00002 -0.00142 134 4YY -0.00095 -0.00015 0.00033 -0.00053 0.00132 135 4ZZ -0.00067 -0.00040 0.00070 0.00075 0.00016 136 4XY -0.00210 -0.00001 -0.00031 -0.00049 -0.00034 137 4XZ 0.00028 -0.00006 0.00022 -0.00027 0.00073 138 4YZ 0.00125 -0.00026 0.00086 0.00047 -0.00114 139 18 H 1S -0.02043 -0.00050 0.00019 -0.00053 0.00082 140 2S -0.02606 0.00037 -0.00330 -0.00452 -0.00098 141 19 O 1S -0.00532 -0.00081 0.00140 -0.00324 -0.00141 142 2S 0.01031 0.00236 -0.00289 0.00727 0.00427 143 2PX -0.01449 0.00478 -0.01640 0.01337 0.00542 144 2PY -0.02173 -0.00076 -0.00279 -0.00522 -0.00520 145 2PZ -0.00420 0.00316 -0.01367 0.02169 0.00598 146 3S 0.02418 0.00081 -0.00737 0.01566 0.00270 147 3PX -0.01041 0.00184 -0.01120 0.00755 0.00185 148 3PY -0.01408 -0.00014 -0.00355 0.00121 -0.00367 149 3PZ 0.00059 0.00137 -0.00830 0.01355 0.00504 150 4XX -0.00164 0.00034 -0.00064 0.00069 0.00068 151 4YY -0.00067 0.00021 -0.00014 0.00033 0.00041 152 4ZZ -0.00030 -0.00008 0.00099 -0.00103 -0.00009 153 4XY 0.00039 0.00015 -0.00074 0.00038 0.00052 154 4XZ -0.00028 -0.00016 0.00003 -0.00121 -0.00018 155 4YZ -0.00125 0.00019 -0.00071 0.00138 0.00037 156 20 C 1S 0.00353 -0.00064 0.00116 -0.00365 0.00058 157 2S -0.01131 0.00102 -0.00333 0.00929 -0.00137 158 2PX -0.00830 0.00114 -0.00361 0.00723 -0.00247 159 2PY 0.00241 0.00043 0.00061 -0.00353 0.00084 160 2PZ 0.01294 0.00373 -0.00581 0.01948 0.00420 161 3S -0.01507 0.00328 -0.00301 0.01421 -0.00399 162 3PX -0.00509 -0.00010 0.00186 -0.00647 0.00253 163 3PY 0.00195 0.00148 -0.00201 0.00329 0.00147 164 3PZ 0.00515 0.00235 -0.00368 0.01752 0.00411 165 4XX -0.00103 -0.00040 0.00010 -0.00094 0.00068 166 4YY 0.00102 -0.00015 0.00022 -0.00034 0.00006 167 4ZZ 0.00058 0.00019 -0.00016 0.00053 -0.00030 168 4XY -0.00010 -0.00011 0.00062 -0.00003 -0.00012 169 4XZ 0.00005 -0.00014 0.00016 -0.00065 0.00008 170 4YZ -0.00021 -0.00022 0.00050 -0.00040 -0.00012 171 21 H 1S -0.00353 -0.00120 0.00158 -0.00481 0.00151 172 2S -0.00168 -0.00199 0.00328 -0.01078 0.00552 173 22 H 1S 0.00404 0.00271 -0.00427 0.00925 -0.00113 174 2S 0.00884 0.00032 -0.00009 -0.00784 -0.00092 175 23 O 1S -0.00077 0.00050 -0.00106 -0.00045 0.00007 176 2S -0.00013 -0.00045 0.00165 0.00026 0.00151 177 2PX -0.02469 -0.00323 0.00573 0.00132 -0.00213 178 2PY 0.01730 0.00001 0.00013 -0.00393 0.00488 179 2PZ -0.00036 -0.00297 0.00626 -0.00735 0.00101 180 3S 0.00655 -0.00525 0.00947 0.00527 -0.00707 181 3PX -0.01886 -0.00337 0.00717 0.00247 -0.00426 182 3PY 0.01470 0.00097 -0.00042 -0.00453 0.00433 183 3PZ -0.00033 -0.00312 0.00530 -0.00678 0.00244 184 4XX -0.00078 0.00037 -0.00011 -0.00076 0.00031 185 4YY -0.00098 0.00025 -0.00027 0.00010 0.00063 186 4ZZ -0.00064 0.00034 -0.00018 -0.00018 0.00072 187 4XY -0.00065 0.00008 -0.00012 -0.00019 -0.00016 188 4XZ 0.00008 0.00001 0.00004 -0.00022 -0.00024 189 4YZ 0.00094 0.00017 -0.00013 -0.00002 -0.00010 56 57 58 59 60 56 2PZ 0.38501 57 3S -0.03192 0.30554 58 3PX -0.00060 -0.00641 0.08490 59 3PY -0.00427 0.00287 0.00021 0.08708 60 3PZ 0.18467 -0.01986 -0.00271 -0.00460 0.09965 61 4XX 0.01519 0.00074 -0.00139 -0.00469 0.00708 62 4YY -0.00009 -0.00444 0.00009 0.00628 -0.00038 63 4ZZ -0.01088 -0.00219 0.00130 -0.00327 -0.00452 64 4XY -0.00017 0.00055 -0.00708 -0.00008 -0.00001 65 4XZ 0.00271 0.00067 0.00841 -0.00039 0.00132 66 4YZ -0.01114 -0.00290 0.00002 0.00109 -0.00560 67 8 H 1S 0.10876 0.09101 -0.10334 -0.04146 0.05389 68 2S 0.09645 0.00721 -0.08625 -0.02894 0.04085 69 9 H 1S 0.13582 0.08382 0.09415 -0.04359 0.06521 70 2S 0.12247 0.00630 0.08408 -0.03492 0.05817 71 10 C 1S 0.00422 0.00323 -0.00004 -0.01352 0.00384 72 2S -0.00788 0.01290 0.00044 0.03983 -0.00889 73 2PX -0.00478 0.00779 -0.00240 -0.00039 -0.00252 74 2PY -0.00513 -0.12945 0.00091 -0.14926 -0.00395 75 2PZ 0.01504 -0.00820 -0.00032 0.01850 -0.00368 76 3S -0.00819 -0.00339 0.00256 0.03489 -0.01120 77 3PX -0.00032 0.00256 -0.00241 -0.00017 0.00082 78 3PY -0.01851 -0.03489 0.00017 -0.06863 -0.01070 79 3PZ -0.00368 -0.01120 0.00082 0.01069 -0.00839 80 4XX 0.00085 -0.00602 -0.00001 -0.00307 -0.00005 81 4YY 0.00021 0.01302 0.00002 0.00467 0.00039 82 4ZZ 0.00152 -0.00545 -0.00007 -0.00445 0.00108 83 4XY -0.00041 0.00073 -0.00534 0.00016 -0.00008 84 4XZ -0.00080 0.00078 -0.00008 0.00001 -0.00052 85 4YZ -0.01042 -0.00034 -0.00003 -0.00012 -0.00538 86 11 H 1S -0.00456 -0.03357 0.01021 -0.01686 -0.00680 87 2S -0.00344 -0.03142 0.01687 -0.02324 -0.00100 88 12 H 1S -0.01318 -0.02322 -0.00924 -0.01580 -0.01221 89 2S -0.01489 -0.02112 -0.01704 -0.02205 -0.01042 90 13 C 1S -0.00927 0.01127 0.00673 -0.00114 -0.00894 91 2S 0.02515 -0.01691 -0.00961 0.00664 0.01631 92 2PX -0.03431 0.00807 0.00504 -0.00257 -0.03118 93 2PY -0.00677 -0.00016 0.01306 0.00009 0.00306 94 2PZ 0.01257 -0.06511 0.00290 0.02277 0.01015 95 3S 0.00290 0.01165 -0.01327 0.01025 -0.00815 96 3PX -0.00237 -0.01143 0.00630 0.00392 -0.00007 97 3PY -0.03506 0.01491 0.01216 0.00265 -0.01372 98 3PZ 0.01455 -0.04493 -0.00041 0.01611 0.00451 99 4XX 0.00024 -0.00042 -0.00070 -0.00007 0.00068 100 4YY 0.00250 -0.00226 -0.00046 -0.00015 0.00108 101 4ZZ -0.00639 0.00336 0.00130 -0.00044 -0.00365 102 4XY 0.00387 -0.00309 0.00006 0.00167 0.00265 103 4XZ 0.00691 -0.00193 0.00002 0.00031 0.00331 104 4YZ 0.00302 -0.00231 -0.00043 0.00077 0.00139 105 14 H 1S -0.01910 0.01575 -0.00584 -0.00704 -0.01688 106 2S -0.04000 0.01982 0.00005 -0.01062 -0.02654 107 15 C 1S -0.00357 -0.00316 -0.00014 0.00489 0.00048 108 2S 0.01853 -0.01531 -0.00095 -0.01712 0.01076 109 2PX -0.00311 0.01059 -0.00808 0.00121 -0.00097 110 2PY -0.00997 0.07190 0.00132 0.04884 -0.00727 111 2PZ 0.02011 -0.01789 -0.00099 -0.02825 0.01770 112 3S -0.01351 -0.01041 0.00356 -0.01282 -0.00764 113 3PX 0.00113 0.00190 -0.01089 0.00239 0.00082 114 3PY 0.02858 0.02970 -0.00078 0.01602 0.01102 115 3PZ 0.02332 -0.01136 -0.00297 -0.02068 0.01620 116 4XX 0.00283 -0.00294 -0.00017 -0.00097 0.00097 117 4YY -0.00089 0.00531 0.00016 0.00516 -0.00009 118 4ZZ -0.00030 -0.00075 0.00007 -0.00311 -0.00063 119 4XY -0.00023 0.00012 0.00001 0.00032 -0.00009 120 4XZ 0.00133 -0.00147 -0.00016 0.00067 0.00072 121 4YZ 0.00135 -0.00257 0.00003 -0.00327 0.00068 122 16 H 1S -0.00452 0.04543 0.00092 0.03582 -0.00186 123 2S -0.02083 0.04394 0.00111 0.04596 -0.00676 124 17 C 1S -0.00519 0.00679 -0.00107 0.00238 -0.00344 125 2S 0.00797 -0.01569 -0.00030 -0.00678 0.00583 126 2PX 0.01741 -0.01125 0.00198 0.02262 0.00896 127 2PY -0.01305 0.01141 -0.00527 -0.00458 -0.01291 128 2PZ 0.05453 -0.07430 -0.00606 0.01043 0.03048 129 3S 0.05674 -0.03267 -0.00128 -0.01654 0.02780 130 3PX 0.00183 -0.01322 -0.00143 0.01529 0.00122 131 3PY -0.02801 0.01649 0.00203 -0.00002 -0.01597 132 3PZ 0.05488 -0.05266 -0.00448 0.00960 0.03002 133 4XX 0.00026 -0.00091 -0.00014 -0.00101 -0.00012 134 4YY 0.00036 0.00145 -0.00009 0.00154 0.00037 135 4ZZ -0.00095 0.00117 0.00018 -0.00024 -0.00058 136 4XY 0.00106 -0.00030 -0.00010 -0.00036 0.00103 137 4XZ -0.00001 0.00059 0.00004 0.00089 -0.00013 138 4YZ -0.00028 0.00251 -0.00025 -0.00138 -0.00017 139 18 H 1S -0.00092 0.00353 -0.00005 0.00209 -0.00133 140 2S 0.01011 -0.00191 -0.00192 0.00098 0.00537 141 19 O 1S -0.00342 0.00971 -0.00213 -0.00154 -0.00242 142 2S 0.00369 -0.01962 0.00505 0.00342 0.00452 143 2PX 0.01499 0.00135 0.00325 0.01696 -0.02304 144 2PY 0.00420 0.03636 -0.01463 -0.00681 0.01199 145 2PZ -0.00501 0.00327 0.01380 0.03240 -0.06826 146 3S 0.03214 -0.03687 0.00947 0.00214 0.01993 147 3PX 0.01573 0.00372 0.00200 0.01119 -0.01717 148 3PY 0.00977 0.02137 -0.00794 -0.00534 0.01244 149 3PZ -0.00633 0.00365 0.00936 0.02288 -0.05037 150 4XX 0.00005 -0.00052 0.00032 0.00076 -0.00045 151 4YY -0.00077 0.00197 -0.00048 -0.00020 0.00040 152 4ZZ -0.00314 0.00101 -0.00013 -0.00011 -0.00202 153 4XY 0.00116 0.00013 -0.00021 0.00086 -0.00019 154 4XZ 0.00013 0.00013 -0.00067 0.00041 -0.00048 155 4YZ -0.00027 -0.00009 0.00076 0.00133 -0.00262 156 20 C 1S 0.00151 0.00170 -0.00193 -0.00077 0.00096 157 2S -0.00371 0.00157 0.00337 0.00099 -0.00470 158 2PX -0.00523 0.00307 0.00262 -0.00071 -0.00589 159 2PY 0.00545 -0.01255 0.00063 -0.00262 0.00778 160 2PZ -0.00575 -0.02455 0.00958 0.00623 0.00036 161 3S -0.00877 0.00278 0.00661 -0.00136 -0.00685 162 3PX -0.00191 0.00637 -0.00291 0.00144 -0.00426 163 3PY 0.00475 -0.00633 0.00017 -0.00115 0.00868 164 3PZ -0.00655 -0.00634 0.00768 0.00492 -0.00731 165 4XX 0.00045 0.00189 -0.00058 0.00054 -0.00109 166 4YY -0.00026 -0.00039 -0.00013 0.00026 -0.00071 167 4ZZ -0.00039 -0.00168 0.00036 -0.00062 0.00194 168 4XY -0.00032 -0.00030 0.00023 -0.00115 0.00124 169 4XZ -0.00009 -0.00070 -0.00018 0.00028 -0.00028 170 4YZ -0.00008 0.00091 -0.00073 -0.00106 0.00235 171 21 H 1S 0.00278 0.00667 -0.00259 0.00143 -0.00268 172 2S 0.00282 0.01125 -0.00550 0.00422 -0.00708 173 22 H 1S -0.00208 -0.01646 0.00455 0.00082 0.00558 174 2S 0.00569 -0.01820 -0.00275 -0.00195 0.01799 175 23 O 1S 0.00155 -0.00237 0.00065 -0.00037 0.00203 176 2S -0.00181 0.00621 -0.00232 0.00187 -0.00469 177 2PX -0.00836 0.02780 0.00097 -0.00897 -0.00512 178 2PY 0.00491 -0.00445 -0.01060 0.00445 0.01502 179 2PZ 0.00100 0.00667 -0.00942 -0.00997 0.01360 180 3S -0.02017 0.01570 -0.00197 -0.00167 -0.01648 181 3PX -0.01229 0.02332 0.00046 -0.00916 -0.00467 182 3PY 0.00614 -0.00467 -0.00837 0.00267 0.01312 183 3PZ 0.00043 0.00769 -0.00725 -0.00574 0.00908 184 4XX 0.00054 -0.00028 -0.00015 0.00008 0.00016 185 4YY 0.00053 0.00030 0.00043 0.00036 -0.00033 186 4ZZ 0.00035 -0.00069 -0.00014 0.00037 0.00081 187 4XY 0.00024 -0.00041 -0.00019 0.00025 0.00015 188 4XZ -0.00001 0.00000 -0.00011 -0.00040 0.00011 189 4YZ 0.00015 -0.00011 0.00018 0.00027 -0.00020 61 62 63 64 65 61 4XX 0.00112 62 4YY -0.00039 0.00123 63 4ZZ -0.00008 -0.00030 0.00093 64 4XY 0.00012 -0.00003 -0.00010 0.00093 65 4XZ -0.00008 0.00002 0.00008 -0.00071 0.00129 66 4YZ -0.00052 0.00023 0.00035 0.00001 -0.00011 67 8 H 1S 0.00914 -0.00542 -0.00381 0.00923 -0.01025 68 2S 0.00779 -0.00373 -0.00295 0.00850 -0.01026 69 9 H 1S 0.00670 -0.00521 -0.00128 -0.00846 0.01175 70 2S 0.00550 -0.00370 -0.00039 -0.00804 0.01094 71 10 C 1S 0.00233 -0.00690 0.00200 0.00008 -0.00016 72 2S -0.00541 0.01191 -0.00471 -0.00020 0.00034 73 2PX -0.00023 0.00027 -0.00005 0.01157 -0.00027 74 2PY 0.00731 -0.00849 0.00824 0.00019 -0.00014 75 2PZ 0.00085 0.00021 0.00152 0.00041 -0.00080 76 3S -0.00602 0.01302 -0.00545 -0.00073 0.00078 77 3PX -0.00001 0.00002 -0.00007 0.00534 -0.00008 78 3PY 0.00307 -0.00467 0.00445 0.00016 -0.00001 79 3PZ -0.00005 0.00039 0.00108 0.00008 -0.00052 80 4XX 0.00021 -0.00011 0.00026 -0.00006 -0.00004 81 4YY -0.00011 -0.00003 -0.00024 -0.00002 0.00005 82 4ZZ 0.00026 -0.00024 0.00015 0.00009 0.00001 83 4XY 0.00006 0.00002 -0.00009 0.00087 -0.00055 84 4XZ -0.00004 0.00005 0.00001 0.00055 0.00000 85 4YZ -0.00042 0.00008 0.00033 0.00002 -0.00010 86 11 H 1S -0.00017 0.00190 0.00116 -0.00703 0.00089 87 2S 0.00084 -0.00132 0.00229 -0.00672 0.00174 88 12 H 1S -0.00028 0.00233 0.00096 0.00680 -0.00135 89 2S 0.00098 -0.00083 0.00190 0.00690 -0.00245 90 13 C 1S -0.00105 0.00023 -0.00040 -0.00024 0.00167 91 2S 0.00171 -0.00101 0.00032 0.00067 -0.00388 92 2PX -0.00107 0.00129 -0.00213 -0.00010 0.00559 93 2PY -0.00097 0.00139 -0.00212 0.00030 0.00301 94 2PZ 0.00208 -0.00355 0.00211 0.00027 -0.00749 95 3S 0.00165 -0.00237 0.00058 0.00115 -0.00419 96 3PX -0.00022 0.00038 -0.00050 -0.00051 0.00208 97 3PY -0.00175 -0.00018 0.00081 -0.00075 0.00245 98 3PZ 0.00164 -0.00209 0.00075 0.00043 -0.00392 99 4XX 0.00003 -0.00017 0.00029 0.00002 0.00008 100 4YY 0.00004 0.00028 -0.00026 0.00004 0.00005 101 4ZZ -0.00023 -0.00002 0.00012 -0.00010 0.00009 102 4XY 0.00010 0.00003 0.00002 0.00004 -0.00032 103 4XZ 0.00020 0.00016 -0.00030 0.00002 0.00017 104 4YZ 0.00014 -0.00007 -0.00009 0.00007 0.00006 105 14 H 1S -0.00031 0.00003 0.00002 -0.00005 0.00225 106 2S -0.00122 -0.00033 0.00091 -0.00053 0.00340 107 15 C 1S -0.00040 -0.00056 0.00004 -0.00003 -0.00010 108 2S 0.00114 0.00070 -0.00092 0.00011 0.00024 109 2PX -0.00029 -0.00016 0.00019 0.00004 0.00073 110 2PY -0.00053 -0.00142 0.00081 -0.00029 -0.00012 111 2PZ 0.00062 0.00163 -0.00149 0.00046 0.00051 112 3S 0.00001 0.00025 0.00021 -0.00037 0.00059 113 3PX -0.00001 0.00008 0.00000 0.00093 0.00016 114 3PY 0.00105 -0.00025 -0.00109 0.00000 -0.00013 115 3PZ 0.00138 -0.00021 -0.00064 0.00051 0.00005 116 4XX 0.00022 -0.00021 0.00004 0.00001 -0.00010 117 4YY -0.00016 0.00004 -0.00008 -0.00003 -0.00001 118 4ZZ -0.00003 0.00026 -0.00005 0.00001 0.00010 119 4XY -0.00002 0.00004 0.00000 -0.00006 0.00001 120 4XZ 0.00008 -0.00006 -0.00001 0.00038 -0.00012 121 4YZ 0.00027 -0.00032 0.00020 -0.00002 0.00002 122 16 H 1S -0.00063 -0.00006 -0.00017 -0.00023 0.00003 123 2S -0.00190 0.00051 0.00002 -0.00030 -0.00004 124 17 C 1S -0.00032 -0.00019 0.00044 -0.00002 -0.00005 125 2S 0.00050 0.00030 -0.00070 -0.00021 0.00021 126 2PX 0.00081 -0.00059 -0.00032 0.00096 -0.00115 127 2PY -0.00002 -0.00139 0.00223 -0.00104 -0.00043 128 2PZ 0.00314 -0.00208 -0.00034 0.00102 -0.00305 129 3S 0.00228 0.00139 -0.00255 -0.00070 -0.00021 130 3PX 0.00014 -0.00039 0.00010 0.00108 -0.00075 131 3PY -0.00076 -0.00137 0.00190 -0.00107 0.00030 132 3PZ 0.00281 -0.00155 -0.00051 0.00064 -0.00214 133 4XX 0.00005 -0.00005 0.00007 -0.00003 0.00001 134 4YY 0.00002 -0.00007 0.00001 -0.00001 -0.00010 135 4ZZ -0.00007 0.00004 -0.00001 0.00004 0.00006 136 4XY 0.00004 -0.00005 0.00007 0.00002 -0.00020 137 4XZ -0.00001 -0.00002 0.00001 0.00001 0.00000 138 4YZ -0.00006 0.00013 -0.00007 -0.00001 0.00029 139 18 H 1S 0.00014 -0.00039 0.00058 -0.00010 -0.00067 140 2S 0.00068 -0.00066 0.00055 0.00030 -0.00159 141 19 O 1S -0.00020 -0.00008 0.00034 0.00011 0.00006 142 2S 0.00030 0.00015 -0.00067 -0.00024 -0.00004 143 2PX 0.00164 -0.00041 -0.00167 -0.00036 0.00008 144 2PY 0.00000 -0.00056 0.00028 0.00015 0.00056 145 2PZ 0.00069 0.00017 -0.00101 -0.00055 0.00109 146 3S 0.00134 0.00073 -0.00167 -0.00055 -0.00029 147 3PX 0.00136 -0.00012 -0.00143 -0.00016 -0.00028 148 3PY 0.00021 -0.00035 0.00008 0.00000 0.00062 149 3PZ 0.00044 0.00028 -0.00102 -0.00038 0.00018 150 4XX -0.00001 -0.00006 0.00008 0.00000 0.00022 151 4YY -0.00008 0.00000 0.00005 -0.00002 0.00004 152 4ZZ -0.00009 0.00000 0.00002 0.00003 -0.00017 153 4XY 0.00009 0.00001 -0.00010 -0.00004 0.00000 154 4XZ 0.00002 -0.00004 0.00003 0.00005 0.00002 155 4YZ 0.00003 -0.00003 -0.00001 -0.00003 0.00010 156 20 C 1S -0.00017 0.00003 -0.00012 0.00015 -0.00038 157 2S -0.00004 -0.00040 0.00034 -0.00010 0.00079 158 2PX 0.00015 -0.00045 0.00035 -0.00023 0.00074 159 2PY 0.00030 -0.00016 -0.00019 0.00027 -0.00068 160 2PZ 0.00041 0.00018 -0.00026 -0.00081 0.00079 161 3S -0.00024 -0.00048 0.00055 -0.00010 0.00115 162 3PX 0.00006 -0.00009 -0.00014 0.00005 -0.00020 163 3PY 0.00010 0.00003 -0.00012 -0.00025 0.00000 164 3PZ -0.00006 0.00012 -0.00028 -0.00037 0.00054 165 4XX 0.00002 -0.00002 -0.00007 0.00004 -0.00005 166 4YY -0.00002 0.00003 -0.00002 0.00003 -0.00002 167 4ZZ 0.00000 0.00002 0.00007 -0.00007 0.00004 168 4XY -0.00006 -0.00003 0.00006 0.00001 0.00001 169 4XZ 0.00002 0.00000 -0.00001 0.00002 -0.00004 170 4YZ -0.00004 -0.00003 0.00004 0.00002 0.00004 171 21 H 1S -0.00005 0.00002 -0.00028 0.00026 -0.00039 172 2S 0.00002 0.00015 -0.00072 0.00033 -0.00090 173 22 H 1S 0.00036 -0.00008 0.00017 -0.00055 0.00060 174 2S 0.00049 0.00014 0.00024 -0.00042 -0.00009 175 23 O 1S 0.00012 -0.00006 -0.00009 -0.00015 0.00003 176 2S -0.00040 -0.00001 0.00011 0.00039 -0.00008 177 2PX -0.00037 -0.00118 0.00060 0.00054 0.00051 178 2PY 0.00005 0.00062 -0.00073 0.00015 -0.00026 179 2PZ 0.00004 -0.00083 -0.00058 0.00119 -0.00039 180 3S -0.00096 0.00016 0.00036 0.00035 -0.00008 181 3PX -0.00054 -0.00087 0.00060 0.00027 0.00043 182 3PY 0.00008 0.00053 -0.00064 0.00001 -0.00015 183 3PZ -0.00005 -0.00053 -0.00045 0.00087 -0.00039 184 4XX 0.00002 -0.00005 0.00000 0.00008 -0.00005 185 4YY 0.00001 -0.00002 0.00002 0.00001 0.00003 186 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00003 187 4XY 0.00001 0.00000 0.00001 0.00002 -0.00002 188 4XZ 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 189 4YZ -0.00001 0.00006 -0.00001 -0.00006 -0.00002 66 67 68 69 70 66 4YZ 0.00085 67 8 H 1S -0.00491 0.21466 68 2S -0.00367 0.16527 0.15501 69 9 H 1S -0.00603 -0.02493 -0.04824 0.21534 70 2S -0.00493 -0.04766 -0.04974 0.17001 0.15203 71 10 C 1S -0.00032 0.00908 0.01100 0.00759 0.00901 72 2S 0.00029 -0.02193 -0.02277 -0.01870 -0.01931 73 2PX 0.00023 0.01958 0.03713 -0.01962 -0.03850 74 2PY 0.00024 0.02899 0.05132 0.02873 0.05198 75 2PZ 0.01042 -0.00456 -0.00343 -0.01318 -0.01488 76 3S 0.00034 -0.03357 -0.03142 -0.02322 -0.02112 77 3PX 0.00003 0.01021 0.01687 -0.00924 -0.01704 78 3PY -0.00012 0.01686 0.02324 0.01580 0.02205 79 3PZ 0.00538 -0.00680 -0.00100 -0.01221 -0.01042 80 4XX 0.00042 -0.00017 0.00084 -0.00028 0.00098 81 4YY -0.00008 0.00190 -0.00132 0.00233 -0.00083 82 4ZZ -0.00033 0.00116 0.00229 0.00096 0.00190 83 4XY 0.00002 0.00703 0.00672 -0.00680 -0.00690 84 4XZ 0.00010 0.00089 0.00174 -0.00135 -0.00245 85 4YZ 0.00056 -0.00308 -0.00263 -0.00413 -0.00367 86 11 H 1S 0.00308 -0.02550 -0.02904 0.01572 0.03051 87 2S 0.00263 -0.02904 -0.03502 0.02908 0.04105 88 12 H 1S 0.00413 0.01572 0.02908 -0.02796 -0.03219 89 2S 0.00367 0.03051 0.04105 -0.03219 -0.03528 90 13 C 1S 0.00024 -0.00778 -0.01010 0.00362 0.00392 91 2S -0.00091 0.01910 0.02765 -0.00996 -0.00964 92 2PX 0.00289 -0.02452 -0.03613 0.00479 0.01946 93 2PY 0.00141 -0.01325 -0.01877 0.00458 -0.00110 94 2PZ 0.00075 0.01590 0.05425 -0.02002 -0.00759 95 3S 0.00018 0.02228 0.03300 -0.01807 -0.01877 96 3PX 0.00085 -0.01307 -0.01583 0.00667 0.01466 97 3PY 0.00186 -0.02351 -0.02964 0.00324 0.00113 98 3PZ 0.00097 0.01038 0.03483 -0.01408 -0.00158 99 4XX -0.00009 0.00038 -0.00001 0.00021 0.00100 100 4YY 0.00014 0.00035 0.00021 -0.00052 -0.00034 101 4ZZ 0.00014 -0.00225 -0.00237 0.00024 -0.00045 102 4XY -0.00002 0.00134 0.00304 -0.00058 -0.00055 103 4XZ -0.00015 0.00097 0.00083 0.00149 0.00172 104 4YZ -0.00013 0.00062 0.00079 0.00026 0.00157 105 14 H 1S 0.00044 -0.00675 -0.01824 0.00203 0.00857 106 2S 0.00114 -0.01821 -0.03158 0.00455 0.01102 107 15 C 1S 0.00133 -0.00239 -0.00391 -0.00287 -0.00446 108 2S -0.00308 0.00977 0.01187 0.01063 0.01308 109 2PX 0.00070 -0.00445 -0.01815 0.00147 0.00368 110 2PY 0.00425 -0.00824 -0.01598 -0.00839 -0.01817 111 2PZ -0.00859 0.01572 0.02059 0.01856 0.02417 112 3S -0.00178 -0.00127 0.00481 0.00359 0.00869 113 3PX 0.00015 0.00594 -0.00041 -0.00743 -0.00381 114 3PY 0.00073 0.00743 0.00201 0.00738 0.00013 115 3PZ -0.00419 0.01668 0.01736 0.01370 0.01439 116 4XX 0.00013 0.00118 0.00161 0.00034 0.00089 117 4YY 0.00016 -0.00108 -0.00164 -0.00104 -0.00192 118 4ZZ -0.00013 0.00021 0.00010 0.00095 0.00083 119 4XY -0.00002 -0.00004 0.00016 -0.00011 -0.00012 120 4XZ 0.00000 0.00143 0.00275 -0.00101 -0.00109 121 4YZ 0.00022 0.00106 0.00104 0.00122 0.00120 122 16 H 1S 0.00184 -0.00652 -0.01109 -0.00589 -0.01208 123 2S 0.00262 -0.01580 -0.02033 -0.01547 -0.02102 124 17 C 1S -0.00021 -0.00036 0.00013 -0.00052 -0.00083 125 2S 0.00089 0.00001 -0.00264 0.00081 0.00162 126 2PX -0.00135 0.00870 0.02490 -0.00547 0.00292 127 2PY -0.00028 -0.00134 -0.00356 0.00258 0.00739 128 2PZ -0.00108 0.02059 0.03953 -0.00345 0.01825 129 3S -0.00021 0.01201 0.00982 0.01513 0.01419 130 3PX -0.00007 0.00478 0.01520 -0.01064 -0.00282 131 3PY 0.00099 -0.01096 -0.01482 0.00083 0.00167 132 3PZ -0.00108 0.01843 0.03149 0.00122 0.01613 133 4XX -0.00003 0.00037 0.00050 0.00036 0.00065 134 4YY 0.00006 0.00027 0.00025 -0.00043 -0.00072 135 4ZZ -0.00016 -0.00022 -0.00027 0.00040 0.00031 136 4XY -0.00025 0.00120 0.00191 -0.00003 -0.00055 137 4XZ 0.00021 -0.00016 -0.00022 -0.00044 -0.00062 138 4YZ -0.00003 -0.00044 -0.00219 0.00102 0.00046 139 18 H 1S -0.00091 0.00317 0.00797 -0.00077 -0.00017 140 2S -0.00212 0.01091 0.01919 -0.00052 -0.00038 141 19 O 1S 0.00013 0.00103 -0.00377 -0.00141 -0.00158 142 2S -0.00014 -0.00336 0.00535 0.00169 0.00194 143 2PX -0.00038 -0.00260 0.02324 0.00441 0.00993 144 2PY -0.00040 0.00227 -0.03100 0.00105 -0.00061 145 2PZ 0.00079 -0.01200 0.05103 0.00383 0.01928 146 3S -0.00159 0.00041 0.01756 0.01307 0.01065 147 3PX -0.00069 0.00192 0.02292 0.00405 0.00699 148 3PY -0.00052 0.00043 -0.02193 0.00499 0.00349 149 3PZ 0.00075 -0.00759 0.03767 -0.00005 0.00952 150 4XX 0.00001 -0.00094 -0.00056 0.00044 0.00123 151 4YY 0.00005 -0.00072 -0.00271 -0.00019 -0.00029 152 4ZZ 0.00011 0.00028 0.00064 -0.00145 -0.00165 153 4XY -0.00003 0.00002 0.00052 0.00018 0.00034 154 4XZ -0.00001 0.00070 0.00103 -0.00034 0.00014 155 4YZ 0.00001 -0.00079 0.00165 0.00042 0.00120 156 20 C 1S 0.00004 0.00202 0.00138 -0.00148 -0.00190 157 2S -0.00002 -0.00553 -0.00460 0.00355 0.00529 158 2PX 0.00001 -0.00365 -0.00342 0.00277 0.00568 159 2PY -0.00035 0.00404 0.00624 -0.00100 -0.00266 160 2PZ 0.00024 -0.00935 0.00007 0.00485 0.00689 161 3S -0.00009 -0.00886 -0.00789 0.00528 0.00624 162 3PX -0.00001 0.00377 0.00289 -0.00304 -0.00198 163 3PY -0.00026 -0.00180 -0.00545 0.00225 0.00180 164 3PZ 0.00023 -0.01050 -0.00197 0.00347 0.00336 165 4XX 0.00001 0.00042 0.00056 -0.00050 -0.00070 166 4YY 0.00001 0.00007 0.00095 -0.00025 0.00001 167 4ZZ -0.00003 -0.00023 -0.00137 0.00028 0.00027 168 4XY 0.00001 -0.00019 -0.00144 0.00012 -0.00041 169 4XZ 0.00000 0.00042 0.00098 -0.00030 -0.00012 170 4YZ 0.00000 -0.00002 -0.00304 0.00004 -0.00052 171 21 H 1S 0.00002 0.00225 0.00273 -0.00207 -0.00372 172 2S 0.00011 0.00548 0.00779 -0.00580 -0.00773 173 22 H 1S 0.00000 -0.00344 -0.00259 0.00363 0.00568 174 2S -0.00018 0.00721 -0.00019 -0.00035 0.00171 175 23 O 1S -0.00019 0.00044 -0.00017 0.00027 0.00035 176 2S 0.00022 -0.00061 0.00111 -0.00065 0.00016 177 2PX 0.00070 -0.00258 -0.01760 0.00015 -0.00825 178 2PY -0.00001 0.00222 -0.00904 -0.00219 -0.00171 179 2PZ 0.00032 0.00350 -0.01747 -0.00387 -0.01201 180 3S 0.00158 -0.00501 -0.00371 -0.00194 -0.00529 181 3PX 0.00076 -0.00384 -0.01811 0.00028 -0.00719 182 3PY -0.00024 0.00247 -0.00676 -0.00135 -0.00040 183 3PZ 0.00019 0.00294 -0.01229 -0.00357 -0.00938 184 4XX -0.00002 0.00055 0.00076 -0.00039 -0.00038 185 4YY -0.00005 -0.00006 0.00046 0.00011 0.00027 186 4ZZ -0.00011 0.00003 -0.00025 0.00012 0.00053 187 4XY -0.00006 0.00026 0.00059 0.00006 0.00042 188 4XZ 0.00001 0.00007 -0.00028 -0.00004 -0.00012 189 4YZ 0.00000 0.00000 0.00053 0.00003 0.00016 71 72 73 74 75 71 10 C 1S 2.05154 72 2S -0.05380 0.30601 73 2PX 0.00053 0.00078 0.41276 74 2PY -0.00223 0.00188 -0.00173 0.38130 75 2PZ -0.00316 0.00328 0.00173 0.00898 0.38501 76 3S -0.18745 0.28606 -0.00722 -0.00475 -0.03192 77 3PX 0.00179 -0.00203 0.18595 -0.00109 -0.00060 78 3PY 0.00057 0.00364 0.00086 0.17520 0.00427 79 3PZ 0.00137 0.00354 -0.00241 0.00507 0.18467 80 4XX -0.01814 0.00083 -0.00301 0.01098 0.01520 81 4YY -0.01548 -0.00522 0.00013 -0.01559 -0.00009 82 4ZZ -0.01597 -0.00412 0.00293 0.00820 -0.01088 83 4XY 0.00009 -0.00008 0.01564 -0.00040 0.00017 84 4XZ -0.00031 0.00081 0.01918 0.00008 0.00271 85 4YZ -0.00174 0.00350 0.00024 0.00149 0.01115 86 11 H 1S -0.05362 0.10274 -0.22736 0.09233 0.10876 87 2S -0.00534 0.01864 -0.19538 0.07466 0.09646 88 12 H 1S -0.05379 0.10515 0.21285 0.08996 0.13583 89 2S -0.00797 0.02498 0.18939 0.07452 0.12248 90 13 C 1S -0.00191 0.00368 0.00113 -0.00363 -0.00519 91 2S 0.00372 -0.00597 -0.00319 0.00781 0.00797 92 2PX 0.00216 -0.00781 -0.00813 -0.01989 0.01741 93 2PY 0.00181 -0.00423 -0.00456 -0.00818 0.01304 94 2PZ 0.01473 -0.03305 -0.02088 -0.00040 0.05454 95 3S 0.00367 -0.01587 -0.00202 0.01739 0.05674 96 3PX 0.00351 -0.00533 -0.01182 -0.01509 0.00183 97 3PY 0.00167 -0.00777 -0.01017 -0.00490 0.02801 98 3PZ 0.01063 -0.02544 -0.01574 -0.00274 0.05488 99 4XX 0.00014 -0.00021 -0.00002 0.00142 0.00026 100 4YY -0.00015 0.00033 -0.00053 -0.00132 0.00036 101 4ZZ -0.00040 0.00070 0.00075 -0.00016 -0.00095 102 4XY 0.00001 0.00031 0.00049 -0.00034 -0.00106 103 4XZ -0.00006 0.00022 -0.00027 -0.00073 -0.00001 104 4YZ 0.00026 -0.00086 -0.00047 -0.00114 0.00028 105 14 H 1S -0.00050 0.00019 -0.00053 -0.00082 -0.00092 106 2S 0.00037 -0.00330 -0.00452 0.00098 0.01011 107 15 C 1S 0.01012 -0.01894 -0.00257 -0.01808 0.05795 108 2S -0.01684 0.02796 0.00646 0.03920 -0.12443 109 2PX 0.00444 -0.00997 0.00828 -0.00902 0.02037 110 2PY 0.02244 -0.04261 -0.00576 -0.02612 0.10190 111 2PZ -0.05650 0.11405 0.01931 0.10247 -0.28238 112 3S -0.00154 0.00836 -0.00510 0.02468 -0.10026 113 3PX 0.00097 -0.00150 0.01574 -0.00436 0.00525 114 3PY 0.00992 -0.01701 0.00183 -0.01203 0.02273 115 3PZ -0.01140 0.03224 0.01408 0.05589 -0.12381 116 4XX 0.00217 -0.00521 -0.00163 -0.00080 0.00813 117 4YY 0.00162 -0.00335 -0.00026 -0.00794 0.00261 118 4ZZ -0.00584 0.01040 0.00164 0.00795 -0.00376 119 4XY -0.00023 0.00057 -0.00121 -0.00036 -0.00090 120 4XZ 0.00065 -0.00120 0.01120 -0.00055 0.00121 121 4YZ 0.00324 -0.00626 -0.00072 0.00528 0.00933 122 16 H 1S 0.00909 -0.01899 -0.00247 -0.02699 0.02324 123 2S 0.00932 -0.01884 -0.00454 -0.05317 0.04899 124 17 C 1S -0.00286 0.00451 0.00719 0.00107 -0.00927 125 2S 0.00491 -0.01372 -0.01974 -0.00356 0.02515 126 2PX -0.00394 0.01096 0.01276 0.00155 -0.03431 127 2PY 0.00194 -0.00488 -0.00917 0.00198 0.00677 128 2PZ 0.01042 -0.02665 -0.01297 -0.00268 0.01257 129 3S 0.00839 -0.00539 -0.02893 0.00562 0.00290 130 3PX -0.00318 -0.00001 0.01281 -0.00754 -0.00237 131 3PY 0.00113 -0.00898 -0.02071 0.00153 0.03505 132 3PZ 0.01127 -0.02178 -0.01342 -0.00294 0.01455 133 4XX -0.00015 -0.00052 -0.00066 0.00058 0.00024 134 4YY 0.00034 -0.00114 -0.00128 -0.00073 0.00250 135 4ZZ -0.00141 0.00253 0.00289 0.00080 -0.00639 136 4XY -0.00071 0.00161 0.00094 0.00169 -0.00387 137 4XZ 0.00061 -0.00154 -0.00039 -0.00115 0.00691 138 4YZ -0.00069 0.00117 0.00093 0.00115 -0.00302 139 18 H 1S -0.00260 0.00725 0.00100 0.00568 -0.01910 140 2S -0.00310 0.01099 0.01247 0.01171 -0.04000 141 19 O 1S 0.00050 -0.00106 -0.00045 -0.00007 0.00155 142 2S -0.00045 0.00165 0.00026 -0.00151 -0.00181 143 2PX -0.00323 0.00573 0.00132 0.00213 -0.00836 144 2PY -0.00002 -0.00013 0.00393 0.00489 -0.00491 145 2PZ -0.00297 0.00626 -0.00735 -0.00101 0.00100 146 3S -0.00525 0.00947 0.00527 0.00707 -0.02017 147 3PX -0.00337 0.00717 0.00247 0.00426 -0.01229 148 3PY -0.00097 0.00042 0.00453 0.00433 -0.00614 149 3PZ -0.00312 0.00530 -0.00678 -0.00244 0.00043 150 4XX 0.00037 -0.00011 -0.00076 -0.00031 0.00054 151 4YY 0.00025 -0.00027 0.00010 -0.00063 0.00053 152 4ZZ 0.00034 -0.00018 -0.00018 -0.00072 0.00035 153 4XY -0.00008 0.00012 0.00019 -0.00016 -0.00024 154 4XZ 0.00001 0.00004 -0.00022 0.00024 -0.00001 155 4YZ -0.00017 0.00013 0.00002 -0.00010 -0.00015 156 20 C 1S -0.00064 0.00116 -0.00366 -0.00058 0.00151 157 2S 0.00102 -0.00333 0.00929 0.00137 -0.00371 158 2PX 0.00114 -0.00361 0.00723 0.00247 -0.00523 159 2PY -0.00043 -0.00061 0.00353 0.00084 -0.00545 160 2PZ 0.00373 -0.00581 0.01949 -0.00420 -0.00575 161 3S 0.00328 -0.00301 0.01421 0.00399 -0.00877 162 3PX -0.00010 0.00186 -0.00647 -0.00252 -0.00191 163 3PY -0.00148 0.00201 -0.00329 0.00147 -0.00475 164 3PZ 0.00235 -0.00368 0.01752 -0.00411 -0.00655 165 4XX -0.00040 0.00010 -0.00094 -0.00068 0.00045 166 4YY -0.00015 0.00022 -0.00034 -0.00006 -0.00026 167 4ZZ 0.00019 -0.00016 0.00053 0.00030 -0.00039 168 4XY 0.00011 -0.00062 0.00003 -0.00012 0.00032 169 4XZ -0.00014 0.00016 -0.00065 -0.00008 -0.00009 170 4YZ 0.00022 -0.00050 0.00040 -0.00012 0.00008 171 21 H 1S -0.00120 0.00158 -0.00482 -0.00151 0.00278 172 2S -0.00199 0.00328 -0.01078 -0.00552 0.00282 173 22 H 1S 0.00271 -0.00427 0.00925 0.00113 -0.00208 174 2S 0.00032 -0.00009 -0.00784 0.00092 0.00569 175 23 O 1S -0.00081 0.00140 -0.00324 0.00141 -0.00342 176 2S 0.00236 -0.00289 0.00727 -0.00427 0.00369 177 2PX 0.00478 -0.01640 0.01337 -0.00542 0.01499 178 2PY 0.00076 0.00279 0.00522 -0.00520 -0.00420 179 2PZ 0.00316 -0.01366 0.02169 -0.00598 -0.00501 180 3S 0.00081 -0.00737 0.01566 -0.00270 0.03214 181 3PX 0.00184 -0.01120 0.00755 -0.00185 0.01573 182 3PY 0.00014 0.00355 -0.00121 -0.00367 -0.00977 183 3PZ 0.00137 -0.00830 0.01355 -0.00504 -0.00632 184 4XX 0.00034 -0.00064 0.00069 -0.00068 0.00005 185 4YY 0.00021 -0.00014 0.00033 -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 76 77 78 79 80 76 3S 0.30554 77 3PX -0.00641 0.08490 78 3PY -0.00287 -0.00021 0.08708 79 3PZ -0.01986 -0.00271 0.00459 0.09965 80 4XX 0.00074 -0.00139 0.00469 0.00708 0.00112 81 4YY -0.00444 0.00009 -0.00628 -0.00038 -0.00039 82 4ZZ -0.00219 0.00130 0.00327 -0.00452 -0.00008 83 4XY -0.00055 0.00708 -0.00008 0.00001 -0.00012 84 4XZ 0.00067 0.00841 0.00039 0.00132 -0.00008 85 4YZ 0.00290 -0.00002 0.00109 0.00560 0.00052 86 11 H 1S 0.09101 -0.10334 0.04146 0.05389 0.00914 87 2S 0.00722 -0.08625 0.02894 0.04085 0.00779 88 12 H 1S 0.08382 0.09415 0.04358 0.06521 0.00670 89 2S 0.00630 0.08408 0.03491 0.05817 0.00550 90 13 C 1S 0.00679 -0.00107 -0.00238 -0.00344 -0.00032 91 2S -0.01569 -0.00030 0.00678 0.00583 0.00050 92 2PX -0.01125 0.00198 -0.02262 0.00895 0.00081 93 2PY -0.01141 0.00527 -0.00458 0.01291 0.00002 94 2PZ -0.07430 -0.00606 -0.01043 0.03048 0.00314 95 3S -0.03267 -0.00128 0.01654 0.02780 0.00228 96 3PX -0.01322 -0.00143 -0.01529 0.00122 0.00014 97 3PY -0.01648 -0.00203 -0.00002 0.01597 0.00076 98 3PZ -0.05266 -0.00448 -0.00960 0.03002 0.00281 99 4XX -0.00091 -0.00014 0.00101 -0.00012 0.00005 100 4YY 0.00145 -0.00009 -0.00154 0.00037 0.00002 101 4ZZ 0.00117 0.00018 0.00024 -0.00058 -0.00007 102 4XY 0.00030 0.00010 -0.00036 -0.00103 -0.00004 103 4XZ 0.00059 0.00004 -0.00089 -0.00013 -0.00001 104 4YZ -0.00251 0.00025 -0.00138 0.00017 0.00006 105 14 H 1S 0.00353 -0.00005 -0.00209 -0.00133 0.00014 106 2S -0.00191 -0.00192 -0.00098 0.00537 0.00068 107 15 C 1S 0.01394 0.00003 -0.00620 0.00650 0.00211 108 2S 0.00921 0.00120 0.01202 -0.03462 -0.00482 109 2PX -0.01706 0.00663 -0.01039 -0.00018 0.00185 110 2PY -0.07639 -0.00188 0.00042 0.04348 0.00119 111 2PZ 0.13171 0.01082 0.04927 -0.14951 -0.00734 112 3S -0.02290 -0.00492 0.01336 0.00042 -0.00480 113 3PX -0.00299 0.00781 -0.00458 -0.00194 0.00057 114 3PY -0.01732 0.00117 -0.00612 -0.00293 -0.00004 115 3PZ 0.03950 0.00768 0.02473 -0.06953 -0.00297 116 4XX -0.00479 -0.00076 -0.00152 0.00315 0.00042 117 4YY -0.00625 -0.00001 -0.00293 0.00193 -0.00025 118 4ZZ 0.01306 0.00068 0.00417 -0.00290 0.00015 119 4XY 0.00059 -0.00089 0.00010 -0.00003 -0.00008 120 4XZ -0.00184 0.00531 -0.00032 0.00061 -0.00008 121 4YZ -0.00695 -0.00035 0.00230 0.00509 0.00047 122 16 H 1S -0.05104 -0.00104 -0.00614 0.01939 -0.00157 123 2S -0.04957 -0.00111 -0.01690 0.02845 -0.00084 124 17 C 1S 0.01127 0.00673 0.00114 -0.00894 -0.00105 125 2S -0.01691 -0.00961 -0.00664 0.01631 0.00171 126 2PX 0.00807 0.00504 0.00257 -0.03118 -0.00107 127 2PY 0.00016 -0.01306 0.00009 -0.00306 0.00097 128 2PZ -0.06511 0.00290 -0.02277 0.01015 0.00208 129 3S 0.01166 -0.01327 -0.01025 -0.00815 0.00165 130 3PX -0.01143 0.00631 -0.00392 -0.00007 -0.00022 131 3PY -0.01491 -0.01216 0.00265 0.01372 0.00175 132 3PZ -0.04493 -0.00041 -0.01611 0.00451 0.00164 133 4XX -0.00042 -0.00070 0.00007 0.00068 0.00003 134 4YY -0.00226 -0.00046 0.00015 0.00108 0.00004 135 4ZZ 0.00336 0.00130 0.00044 -0.00365 -0.00023 136 4XY 0.00309 -0.00006 0.00167 -0.00265 -0.00010 137 4XZ -0.00193 0.00002 -0.00031 0.00331 0.00020 138 4YZ 0.00231 0.00043 0.00077 -0.00139 -0.00014 139 18 H 1S 0.01575 -0.00584 0.00704 -0.01688 -0.00031 140 2S 0.01982 0.00005 0.01063 -0.02654 -0.00122 141 19 O 1S -0.00237 0.00065 0.00037 0.00203 0.00012 142 2S 0.00621 -0.00232 -0.00187 -0.00469 -0.00040 143 2PX 0.02780 0.00096 0.00897 -0.00512 -0.00037 144 2PY 0.00445 0.01059 0.00445 -0.01502 -0.00005 145 2PZ 0.00667 -0.00942 0.00997 0.01360 0.00004 146 3S 0.01570 -0.00197 0.00168 -0.01648 -0.00096 147 3PX 0.02332 0.00046 0.00916 -0.00467 -0.00054 148 3PY 0.00467 0.00837 0.00267 -0.01312 -0.00008 149 3PZ 0.00769 -0.00725 0.00574 0.00908 -0.00005 150 4XX -0.00028 -0.00015 -0.00008 0.00016 0.00002 151 4YY 0.00030 0.00043 -0.00036 -0.00033 0.00001 152 4ZZ -0.00069 -0.00014 -0.00037 0.00081 0.00000 153 4XY 0.00041 0.00019 0.00025 -0.00015 -0.00001 154 4XZ 0.00000 -0.00011 0.00040 0.00011 0.00001 155 4YZ 0.00011 -0.00018 0.00027 0.00020 0.00001 156 20 C 1S 0.00170 -0.00193 0.00077 0.00096 -0.00017 157 2S 0.00157 0.00337 -0.00099 -0.00471 -0.00004 158 2PX 0.00307 0.00262 0.00071 -0.00589 0.00015 159 2PY 0.01255 -0.00063 -0.00262 -0.00778 -0.00030 160 2PZ -0.02455 0.00959 -0.00624 0.00036 0.00041 161 3S 0.00278 0.00661 0.00136 -0.00685 -0.00024 162 3PX 0.00637 -0.00291 -0.00144 -0.00426 0.00006 163 3PY 0.00633 -0.00017 -0.00115 -0.00868 -0.00010 164 3PZ -0.00634 0.00768 -0.00492 -0.00731 -0.00006 165 4XX 0.00189 -0.00058 -0.00053 -0.00109 0.00002 166 4YY -0.00039 -0.00013 -0.00026 -0.00071 -0.00002 167 4ZZ -0.00168 0.00036 0.00062 0.00194 0.00000 168 4XY 0.00030 -0.00023 -0.00115 -0.00124 0.00006 169 4XZ -0.00070 -0.00018 -0.00028 -0.00028 0.00002 170 4YZ -0.00091 0.00073 -0.00106 -0.00235 0.00004 171 21 H 1S 0.00667 -0.00259 -0.00143 -0.00268 -0.00005 172 2S 0.01126 -0.00550 -0.00422 -0.00707 0.00002 173 22 H 1S -0.01646 0.00455 -0.00082 0.00558 0.00036 174 2S -0.01820 -0.00275 0.00195 0.01799 0.00049 175 23 O 1S 0.00971 -0.00213 0.00154 -0.00242 -0.00020 176 2S -0.01962 0.00504 -0.00342 0.00452 0.00030 177 2PX 0.00135 0.00325 -0.01696 -0.02304 0.00164 178 2PY -0.03636 0.01463 -0.00680 -0.01199 0.00000 179 2PZ 0.00328 0.01380 -0.03239 -0.06826 0.00069 180 3S -0.03687 0.00946 -0.00214 0.01993 0.00134 181 3PX 0.00372 0.00201 -0.01119 -0.01717 0.00136 182 3PY -0.02137 0.00794 -0.00534 -0.01244 -0.00021 183 3PZ 0.00365 0.00936 -0.02287 -0.05037 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 -0.00202 -0.00009 187 4XY -0.00013 0.00021 0.00086 0.00019 -0.00009 188 4XZ 0.00013 -0.00067 -0.00041 -0.00048 0.00002 189 4YZ 0.00009 -0.00076 0.00133 0.00262 -0.00003 81 82 83 84 85 81 4YY 0.00123 82 4ZZ -0.00030 0.00093 83 4XY 0.00003 0.00010 0.00093 84 4XZ 0.00002 0.00008 0.00071 0.00129 85 4YZ -0.00023 -0.00035 0.00001 0.00011 0.00085 86 11 H 1S -0.00542 -0.00381 -0.00923 -0.01025 0.00491 87 2S -0.00374 -0.00295 -0.00850 -0.01026 0.00367 88 12 H 1S -0.00521 -0.00128 0.00846 0.01175 0.00603 89 2S -0.00370 -0.00039 0.00804 0.01094 0.00493 90 13 C 1S -0.00019 0.00044 0.00002 -0.00005 0.00021 91 2S 0.00030 -0.00070 0.00021 0.00021 -0.00089 92 2PX -0.00059 -0.00032 -0.00096 -0.00115 0.00135 93 2PY 0.00139 -0.00223 -0.00104 0.00043 -0.00028 94 2PZ -0.00208 -0.00034 -0.00102 -0.00305 0.00108 95 3S 0.00139 -0.00255 0.00070 -0.00021 0.00021 96 3PX -0.00039 0.00010 -0.00108 -0.00075 0.00007 97 3PY 0.00137 -0.00190 -0.00107 -0.00030 0.00099 98 3PZ -0.00155 -0.00051 -0.00064 -0.00214 0.00108 99 4XX -0.00005 0.00007 0.00003 0.00001 0.00003 100 4YY -0.00007 0.00001 0.00001 -0.00010 -0.00006 101 4ZZ 0.00004 -0.00001 -0.00004 0.00006 0.00016 102 4XY 0.00005 -0.00007 0.00002 0.00020 -0.00025 103 4XZ -0.00002 0.00001 -0.00001 0.00000 -0.00021 104 4YZ -0.00013 0.00007 -0.00001 -0.00029 -0.00003 105 14 H 1S -0.00039 0.00058 0.00010 -0.00067 0.00091 106 2S -0.00066 0.00055 -0.00030 -0.00159 0.00212 107 15 C 1S 0.00099 -0.00507 -0.00024 0.00058 0.00352 108 2S -0.00257 0.00991 0.00038 -0.00112 -0.00668 109 2PX 0.00041 -0.00191 0.00143 -0.01081 0.00074 110 2PY 0.00939 -0.00725 0.00041 0.00071 -0.00495 111 2PZ -0.00377 0.00545 0.00075 -0.00133 -0.00862 112 3S -0.00180 0.00954 -0.00007 -0.00113 -0.00490 113 3PX 0.00012 -0.00058 0.00156 -0.00377 0.00008 114 3PY 0.00368 -0.00264 0.00030 0.00019 -0.00346 115 3PZ -0.00170 0.00262 0.00069 -0.00062 -0.00433 116 4XX -0.00022 -0.00009 -0.00008 -0.00008 0.00036 117 4YY 0.00082 -0.00042 0.00004 -0.00002 -0.00041 118 4ZZ -0.00048 0.00005 0.00003 0.00016 0.00022 119 4XY 0.00006 0.00004 -0.00004 0.00033 -0.00004 120 4XZ -0.00002 0.00012 0.00040 0.00084 -0.00002 121 4YZ -0.00017 0.00003 -0.00003 0.00003 0.00026 122 16 H 1S 0.00623 -0.00180 0.00042 -0.00017 -0.00551 123 2S 0.00688 -0.00434 0.00031 -0.00005 -0.00302 124 17 C 1S 0.00023 -0.00040 0.00024 0.00167 -0.00024 125 2S -0.00101 0.00032 -0.00067 -0.00388 0.00091 126 2PX 0.00129 -0.00213 0.00010 0.00559 -0.00289 127 2PY -0.00139 0.00212 0.00030 -0.00301 0.00141 128 2PZ -0.00355 0.00211 -0.00027 -0.00749 -0.00075 129 3S -0.00237 0.00058 -0.00115 -0.00419 -0.00018 130 3PX 0.00038 -0.00050 0.00051 0.00208 -0.00085 131 3PY 0.00018 -0.00081 -0.00075 -0.00245 0.00186 132 3PZ -0.00208 0.00075 -0.00043 -0.00392 -0.00097 133 4XX -0.00017 0.00029 -0.00002 0.00008 0.00009 134 4YY 0.00028 -0.00026 -0.00004 0.00005 -0.00014 135 4ZZ -0.00002 0.00012 0.00010 0.00009 -0.00014 136 4XY -0.00003 -0.00002 0.00004 0.00032 -0.00002 137 4XZ 0.00016 -0.00030 -0.00002 0.00017 0.00015 138 4YZ 0.00007 0.00009 0.00007 -0.00006 -0.00013 139 18 H 1S 0.00003 0.00002 0.00005 0.00225 -0.00044 140 2S -0.00033 0.00091 0.00053 0.00340 -0.00114 141 19 O 1S -0.00006 -0.00009 0.00015 0.00003 0.00019 142 2S -0.00001 0.00011 -0.00039 -0.00008 -0.00022 143 2PX -0.00118 0.00060 -0.00054 0.00051 -0.00070 144 2PY -0.00062 0.00073 0.00015 0.00026 -0.00001 145 2PZ -0.00083 -0.00058 -0.00119 -0.00039 -0.00032 146 3S 0.00016 0.00036 -0.00035 -0.00008 -0.00158 147 3PX -0.00087 0.00060 -0.00027 0.00043 -0.00076 148 3PY -0.00053 0.00064 0.00001 0.00015 -0.00024 149 3PZ -0.00053 -0.00045 -0.00087 -0.00039 -0.00019 150 4XX -0.00005 0.00000 -0.00008 -0.00005 0.00002 151 4YY -0.00002 0.00002 -0.00001 0.00003 0.00005 152 4ZZ 0.00000 0.00000 0.00002 0.00003 0.00011 153 4XY 0.00000 -0.00001 0.00002 0.00002 -0.00006 154 4XZ -0.00001 -0.00001 0.00002 -0.00001 -0.00001 155 4YZ -0.00006 0.00001 -0.00006 0.00002 0.00000 156 20 C 1S 0.00003 -0.00012 -0.00015 -0.00038 -0.00004 157 2S -0.00040 0.00034 0.00010 0.00079 0.00002 158 2PX -0.00045 0.00035 0.00023 0.00074 -0.00001 159 2PY 0.00016 0.00019 0.00027 0.00068 -0.00035 160 2PZ 0.00018 -0.00026 0.00081 0.00079 -0.00024 161 3S -0.00048 0.00055 0.00010 0.00115 0.00009 162 3PX -0.00009 -0.00014 -0.00005 -0.00020 0.00001 163 3PY -0.00003 0.00012 -0.00025 0.00000 -0.00026 164 3PZ 0.00012 -0.00028 0.00037 0.00054 -0.00023 165 4XX -0.00002 -0.00007 -0.00004 -0.00005 -0.00001 166 4YY 0.00003 -0.00002 -0.00003 -0.00002 -0.00001 167 4ZZ 0.00002 0.00007 0.00007 0.00004 0.00003 168 4XY 0.00003 -0.00006 0.00001 -0.00001 0.00001 169 4XZ 0.00000 -0.00001 -0.00002 -0.00004 0.00000 170 4YZ 0.00003 -0.00004 0.00002 -0.00004 0.00000 171 21 H 1S 0.00002 -0.00028 -0.00026 -0.00039 -0.00002 172 2S 0.00015 -0.00072 -0.00033 -0.00090 -0.00011 173 22 H 1S -0.00008 0.00017 0.00055 0.00060 0.00000 174 2S 0.00014 0.00024 0.00042 -0.00009 0.00018 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 0.00109 -0.00079 180 3S 0.00073 -0.00167 0.00055 -0.00029 0.00159 181 3PX -0.00012 -0.00143 0.00016 -0.00028 0.00069 182 3PY 0.00035 -0.00008 0.00000 -0.00062 -0.00052 183 3PZ 0.00028 -0.00102 0.00038 0.00018 -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 86 87 88 89 90 86 11 H 1S 0.21466 87 2S 0.16528 0.15501 88 12 H 1S -0.02493 -0.04824 0.21534 89 2S -0.04766 -0.04974 0.17001 0.15203 90 13 C 1S -0.00036 0.00013 -0.00052 -0.00083 2.05399 91 2S 0.00001 -0.00264 0.00081 0.00162 -0.06274 92 2PX 0.00870 0.02490 -0.00547 0.00292 -0.00266 93 2PY 0.00134 0.00356 -0.00258 -0.00739 -0.00303 94 2PZ 0.02059 0.03953 -0.00345 0.01825 0.00125 95 3S 0.01201 0.00982 0.01513 0.01419 -0.17163 96 3PX 0.00478 0.01520 -0.01064 -0.00282 0.00291 97 3PY 0.01096 0.01481 -0.00083 -0.00167 0.00439 98 3PZ 0.01843 0.03149 0.00122 0.01613 -0.00086 99 4XX 0.00037 0.00050 0.00036 0.00065 -0.01737 100 4YY 0.00027 0.00025 -0.00043 -0.00072 -0.01751 101 4ZZ -0.00022 -0.00027 0.00040 0.00031 -0.01249 102 4XY -0.00120 -0.00191 0.00003 0.00055 0.00233 103 4XZ -0.00016 -0.00022 -0.00044 -0.00062 0.00372 104 4YZ 0.00044 0.00219 -0.00102 -0.00046 -0.00113 105 14 H 1S 0.00317 0.00797 -0.00077 -0.00017 -0.06201 106 2S 0.01091 0.01919 -0.00052 -0.00038 -0.01602 107 15 C 1S 0.00688 0.01274 0.00784 0.01103 -0.00328 108 2S -0.01983 -0.02778 -0.02083 -0.02469 0.00884 109 2PX 0.01691 0.05548 -0.01371 -0.03168 0.00935 110 2PY 0.00046 0.00578 0.00095 0.00315 -0.01232 111 2PZ -0.02874 -0.05085 -0.03020 -0.05949 -0.00516 112 3S -0.01809 -0.03700 -0.02661 -0.02601 0.00350 113 3PX -0.00084 0.01362 0.00099 -0.00694 0.00733 114 3PY -0.00727 0.00096 -0.00530 -0.00404 -0.00281 115 3PZ -0.01906 -0.01976 -0.01489 -0.02413 -0.00442 116 4XX 0.00173 0.00364 0.00032 0.00230 0.00054 117 4YY -0.00268 -0.00177 -0.00285 -0.00229 -0.00154 118 4ZZ 0.00338 -0.00003 0.00511 0.00172 0.00049 119 4XY -0.00026 -0.00177 -0.00019 0.00050 0.00122 120 4XZ -0.00696 -0.00636 0.00623 0.00676 -0.00022 121 4YZ 0.00211 0.00316 0.00201 0.00311 -0.00063 122 16 H 1S -0.01155 -0.00962 -0.01311 -0.01254 -0.00794 123 2S -0.00804 -0.00362 -0.01041 -0.00952 -0.01070 124 17 C 1S -0.00778 -0.01010 0.00362 0.00392 0.01976 125 2S 0.01910 0.02765 -0.00996 -0.00964 -0.03904 126 2PX -0.02452 -0.03613 0.00479 0.01946 -0.00110 127 2PY 0.01325 0.01877 -0.00458 0.00110 0.08548 128 2PZ 0.01590 0.05425 -0.02002 -0.00759 0.00032 129 3S 0.02228 0.03300 -0.01808 -0.01877 0.00061 130 3PX -0.01307 -0.01583 0.00667 0.01466 -0.00324 131 3PY 0.02351 0.02963 -0.00324 -0.00113 0.01202 132 3PZ 0.01038 0.03484 -0.01408 -0.00158 0.00112 133 4XX 0.00038 -0.00001 0.00021 0.00100 0.00337 134 4YY 0.00035 0.00021 -0.00052 -0.00034 -0.00601 135 4ZZ -0.00225 -0.00237 0.00024 -0.00046 0.00258 136 4XY -0.00134 -0.00304 0.00058 0.00055 0.00026 137 4XZ 0.00097 0.00083 0.00149 0.00172 -0.00067 138 4YZ -0.00062 -0.00079 -0.00026 -0.00157 -0.00016 139 18 H 1S -0.00675 -0.01824 0.00203 0.00857 0.01310 140 2S -0.01821 -0.03158 0.00455 0.01102 0.01608 141 19 O 1S 0.00044 -0.00017 0.00027 0.00035 0.00129 142 2S -0.00061 0.00111 -0.00065 0.00016 -0.00361 143 2PX -0.00258 -0.01761 0.00015 -0.00825 -0.01063 144 2PY -0.00222 0.00904 0.00219 0.00171 0.00086 145 2PZ 0.00350 -0.01747 -0.00387 -0.01201 -0.00099 146 3S -0.00501 -0.00371 -0.00194 -0.00529 -0.00374 147 3PX -0.00384 -0.01811 0.00028 -0.00719 -0.00721 148 3PY -0.00247 0.00676 0.00135 0.00040 0.00040 149 3PZ 0.00294 -0.01229 -0.00357 -0.00938 -0.00208 150 4XX 0.00055 0.00076 -0.00039 -0.00038 0.00008 151 4YY -0.00006 0.00046 0.00011 0.00027 -0.00032 152 4ZZ 0.00003 -0.00025 0.00012 0.00053 -0.00026 153 4XY -0.00026 -0.00059 -0.00006 -0.00042 -0.00039 154 4XZ 0.00007 -0.00028 -0.00004 -0.00012 -0.00007 155 4YZ 0.00000 -0.00053 -0.00003 -0.00016 -0.00005 156 20 C 1S 0.00202 0.00138 -0.00148 -0.00190 -0.00033 157 2S -0.00553 -0.00460 0.00355 0.00529 0.00094 158 2PX -0.00365 -0.00342 0.00277 0.00569 0.00176 159 2PY -0.00404 -0.00623 0.00100 0.00266 -0.00325 160 2PZ -0.00935 0.00007 0.00485 0.00689 0.00007 161 3S -0.00886 -0.00788 0.00528 0.00624 0.00114 162 3PX 0.00377 0.00289 -0.00304 -0.00198 -0.00079 163 3PY 0.00180 0.00545 -0.00225 -0.00180 -0.00158 164 3PZ -0.01050 -0.00197 0.00347 0.00336 -0.00090 165 4XX 0.00042 0.00056 -0.00050 -0.00070 -0.00051 166 4YY 0.00007 0.00095 -0.00025 0.00001 0.00036 167 4ZZ -0.00023 -0.00137 0.00028 0.00027 0.00017 168 4XY 0.00019 0.00144 -0.00012 0.00041 0.00013 169 4XZ 0.00042 0.00098 -0.00030 -0.00012 0.00008 170 4YZ 0.00002 0.00304 -0.00004 0.00052 0.00028 171 21 H 1S 0.00225 0.00273 -0.00207 -0.00372 -0.00206 172 2S 0.00548 0.00779 -0.00580 -0.00773 -0.00382 173 22 H 1S -0.00345 -0.00259 0.00363 0.00569 0.00087 174 2S 0.00720 -0.00019 -0.00035 0.00171 0.00145 175 23 O 1S 0.00103 -0.00376 -0.00141 -0.00158 -0.00024 176 2S -0.00336 0.00535 0.00169 0.00194 0.00092 177 2PX -0.00260 0.02324 0.00441 0.00993 -0.00243 178 2PY -0.00227 0.03100 -0.00105 0.00061 0.00231 179 2PZ -0.01200 0.05103 0.00383 0.01927 -0.00027 180 3S 0.00042 0.01756 0.01307 0.01065 0.00043 181 3PX 0.00192 0.02292 0.00405 0.00699 -0.00239 182 3PY -0.00043 0.02193 -0.00499 -0.00349 0.00202 183 3PZ -0.00759 0.03767 -0.00005 0.00952 -0.00035 184 4XX -0.00094 -0.00056 0.00044 0.00123 -0.00004 185 4YY -0.00072 -0.00271 -0.00019 -0.00029 0.00003 186 4ZZ 0.00028 0.00064 -0.00145 -0.00165 0.00027 187 4XY -0.00002 -0.00052 -0.00018 -0.00034 0.00008 188 4XZ 0.00070 0.00103 -0.00034 0.00014 0.00003 189 4YZ 0.00079 -0.00165 -0.00042 -0.00120 -0.00002 91 92 93 94 95 91 2S 0.32469 92 2PX -0.00112 0.38944 93 2PY 0.00582 -0.00526 0.42584 94 2PZ 0.00232 -0.02647 0.00359 0.35073 95 3S 0.26593 0.00433 -0.02339 -0.00598 0.27551 96 3PX 0.00557 0.15541 0.00884 0.04144 -0.01156 97 3PY -0.02373 0.01484 0.13742 -0.00297 -0.01846 98 3PZ -0.00242 0.04229 -0.00240 0.21445 0.00072 99 4XX -0.00269 -0.00046 -0.01452 -0.00068 -0.00044 100 4YY -0.00161 0.00371 0.01152 -0.00164 -0.00254 101 4ZZ -0.01264 0.00009 -0.00391 0.00081 -0.00856 102 4XY -0.00445 -0.01119 0.00342 0.01229 -0.00632 103 4XZ -0.00758 -0.00067 0.00847 -0.00070 -0.00738 104 4YZ 0.00230 0.01235 -0.00177 0.00676 0.00222 105 14 H 1S 0.11618 0.19311 -0.14939 -0.09749 0.11510 106 2S 0.03021 0.17512 -0.12963 -0.08744 0.04511 107 15 C 1S 0.00743 -0.00506 0.01005 0.00229 -0.00340 108 2S -0.01853 0.01248 -0.03047 -0.00783 -0.02546 109 2PX -0.02750 0.00600 -0.03378 -0.02076 0.01041 110 2PY 0.02714 -0.00748 0.03467 0.00319 0.09581 111 2PZ 0.01529 -0.02607 0.01584 -0.02925 -0.01375 112 3S -0.01297 0.04541 -0.02082 -0.00425 -0.01999 113 3PX -0.01678 0.01629 -0.03583 -0.01672 0.00417 114 3PY 0.00901 -0.00697 -0.00127 -0.00747 0.03607 115 3PZ 0.00999 -0.02697 0.01667 -0.01880 -0.00107 116 4XX -0.00120 0.00488 -0.00160 0.00796 -0.00189 117 4YY 0.00362 -0.00165 0.00697 0.00070 0.00650 118 4ZZ -0.00093 -0.00338 -0.00184 -0.00862 -0.00203 119 4XY -0.00231 0.00068 -0.00623 -0.00155 -0.00230 120 4XZ 0.00068 0.00318 0.00013 0.00637 -0.00019 121 4YZ 0.00110 -0.00124 0.00312 -0.00100 0.00154 122 16 H 1S 0.01690 -0.00172 0.02937 0.00057 0.05753 123 2S 0.02254 -0.01004 0.05364 0.00616 0.05641 124 17 C 1S -0.03904 -0.00110 -0.08548 0.00032 0.00061 125 2S 0.06663 0.00767 0.17158 -0.00100 0.02730 126 2PX 0.00767 0.08677 0.00906 0.11611 -0.01911 127 2PY -0.17158 -0.00906 -0.31371 0.00434 -0.12846 128 2PZ -0.00102 0.11611 -0.00438 0.25810 -0.00377 129 3S 0.02730 -0.01911 0.12846 -0.00376 -0.02029 130 3PX 0.00159 0.06791 0.01780 0.08452 -0.00677 131 3PY -0.04230 -0.00063 -0.08914 0.00056 -0.01640 132 3PZ 0.00200 0.07800 -0.00847 0.18123 -0.00606 133 4XX -0.00756 0.00072 -0.01116 0.00038 -0.00723 134 4YY 0.01075 -0.00072 0.00494 0.00058 0.01049 135 4ZZ -0.00559 0.00049 -0.00813 -0.00123 -0.00399 136 4XY 0.00001 -0.01445 0.00082 -0.00011 -0.00246 137 4XZ 0.00160 0.00060 0.00262 0.00022 0.00289 138 4YZ -0.00002 -0.00013 -0.00038 -0.01450 0.00142 139 18 H 1S -0.02679 -0.01741 -0.04208 0.00916 -0.04529 140 2S -0.02719 -0.04658 -0.07988 0.02215 -0.04360 141 19 O 1S -0.00334 0.00786 0.00278 0.00033 -0.00221 142 2S 0.00747 -0.01419 -0.00733 0.00296 -0.00157 143 2PX 0.02737 -0.04397 -0.01897 0.01279 0.04393 144 2PY 0.00524 -0.00445 0.00059 -0.00379 -0.05515 145 2PZ -0.00132 0.00185 -0.00260 0.01763 0.07130 146 3S 0.01798 -0.06140 -0.01306 -0.01752 0.01686 147 3PX 0.02157 -0.04381 -0.01195 0.00240 0.03509 148 3PY 0.00458 -0.00854 -0.00104 -0.00457 -0.03692 149 3PZ 0.00061 0.00325 -0.00273 0.01950 0.05325 150 4XX -0.00081 0.00286 0.00050 0.00080 -0.00013 151 4YY -0.00013 0.00122 -0.00003 0.00110 -0.00358 152 4ZZ -0.00067 0.00185 -0.00051 0.00169 -0.00017 153 4XY 0.00135 -0.00209 -0.00059 0.00030 0.00090 154 4XZ -0.00009 0.00035 0.00002 0.00010 0.00119 155 4YZ -0.00011 0.00024 -0.00034 0.00089 0.00220 156 20 C 1S 0.00022 -0.00127 -0.00138 -0.00008 0.00294 157 2S -0.00182 0.00457 0.00076 0.00212 -0.00679 158 2PX -0.00336 0.00675 0.00272 0.00193 -0.01867 159 2PY 0.00535 -0.00857 -0.00410 0.00691 0.02007 160 2PZ 0.00034 -0.00475 -0.00064 -0.00843 -0.00643 161 3S -0.00173 0.00627 0.01145 -0.00356 -0.00698 162 3PX 0.00128 -0.00098 0.00584 0.00095 -0.00146 163 3PY 0.00366 -0.00613 -0.00228 0.00327 -0.00220 164 3PZ 0.00153 -0.00805 -0.00167 -0.00583 0.00814 165 4XX 0.00112 -0.00221 -0.00111 -0.00006 0.00401 166 4YY -0.00095 0.00174 0.00033 0.00072 0.00021 167 4ZZ -0.00024 0.00072 0.00013 -0.00054 -0.00434 168 4XY -0.00066 0.00062 0.00043 -0.00103 0.00108 169 4XZ -0.00028 0.00060 -0.00024 0.00059 0.00090 170 4YZ -0.00035 0.00029 0.00044 -0.00131 -0.00368 171 21 H 1S 0.00422 -0.00883 -0.00333 -0.00039 0.01976 172 2S 0.00747 -0.01736 -0.00406 -0.00177 0.03091 173 22 H 1S -0.00076 0.00176 0.00108 -0.00306 -0.01791 174 2S -0.00189 0.00649 -0.00010 0.00018 -0.03063 175 23 O 1S 0.00111 0.00127 0.00023 0.00414 -0.00455 176 2S -0.00320 -0.00126 -0.00143 -0.00615 0.01072 177 2PX 0.00346 -0.02313 -0.00063 -0.02630 0.03243 178 2PY -0.00158 0.00439 -0.00068 -0.00108 -0.03311 179 2PZ -0.00156 -0.00190 0.00059 -0.00258 0.01262 180 3S -0.00555 -0.01050 0.00049 -0.03722 0.01971 181 3PX 0.00261 -0.01937 0.00228 -0.02821 0.02416 182 3PY -0.00219 0.00639 0.00075 0.00018 -0.02708 183 3PZ -0.00074 0.00025 0.00096 0.00060 0.01214 184 4XX 0.00019 0.00069 -0.00019 0.00232 0.00040 185 4YY -0.00001 0.00040 -0.00011 0.00139 0.00063 186 4ZZ -0.00046 0.00072 -0.00047 0.00078 -0.00149 187 4XY -0.00010 0.00067 -0.00020 0.00129 -0.00155 188 4XZ -0.00007 0.00037 0.00004 0.00026 -0.00052 189 4YZ 0.00016 -0.00014 0.00023 -0.00022 -0.00026 96 97 98 99 100 96 3PX 0.07833 97 3PY 0.00832 0.05822 98 3PZ 0.04665 -0.00033 0.14297 99 4XX -0.00008 -0.00361 -0.00014 0.00099 100 4YY 0.00138 0.00281 -0.00047 -0.00040 0.00088 101 4ZZ -0.00048 0.00002 0.00036 0.00026 0.00001 102 4XY -0.00185 0.00036 0.00564 -0.00007 0.00004 103 4XZ -0.00002 0.00265 -0.00025 -0.00024 0.00032 104 4YZ 0.00613 -0.00023 0.00633 0.00013 -0.00001 105 14 H 1S 0.06152 -0.04591 -0.03080 0.00471 -0.00243 106 2S 0.05296 -0.02970 -0.02556 0.00480 -0.00210 107 15 C 1S 0.00480 0.00154 -0.00267 -0.00006 -0.00069 108 2S 0.00531 -0.01621 -0.00364 0.00010 0.00138 109 2PX -0.02062 0.00043 -0.00742 0.00061 0.00279 110 2PY -0.00862 0.04641 0.00386 -0.00021 -0.00288 111 2PZ -0.00416 -0.01240 -0.04001 -0.00022 -0.00157 112 3S 0.01882 -0.00445 0.00598 0.00019 0.00085 113 3PX -0.00575 -0.00586 -0.00485 0.00139 0.00052 114 3PY -0.00707 0.00692 -0.00501 -0.00028 -0.00067 115 3PZ -0.00998 -0.00466 -0.02352 -0.00041 -0.00027 116 4XX 0.00280 -0.00083 0.00623 0.00001 0.00021 117 4YY -0.00057 0.00408 0.00016 -0.00019 -0.00008 118 4ZZ -0.00274 -0.00184 -0.00616 0.00004 -0.00003 119 4XY 0.00051 -0.00190 -0.00099 0.00027 -0.00027 120 4XZ 0.00282 -0.00035 0.00442 0.00006 -0.00020 121 4YZ -0.00103 0.00113 -0.00023 -0.00009 0.00015 122 16 H 1S -0.00349 0.03075 0.00153 -0.00071 -0.00103 123 2S -0.00413 0.03882 0.00255 -0.00118 -0.00095 124 17 C 1S -0.00324 -0.01202 0.00111 0.00337 -0.00601 125 2S 0.00159 0.04230 0.00200 -0.00756 0.01075 126 2PX 0.06791 0.00062 0.07800 0.00072 -0.00072 127 2PY -0.01780 -0.08914 0.00845 0.01116 -0.00494 128 2PZ 0.08451 -0.00058 0.18123 0.00038 0.00058 129 3S -0.00677 0.01640 -0.00606 -0.00723 0.01049 130 3PX 0.04524 0.00846 0.06184 0.00026 0.00007 131 3PY -0.00846 -0.01709 0.00389 0.00365 -0.00168 132 3PZ 0.06184 -0.00390 0.12612 0.00069 0.00009 133 4XX 0.00026 -0.00365 0.00069 0.00042 -0.00016 134 4YY 0.00007 0.00168 0.00009 -0.00016 -0.00007 135 4ZZ -0.00009 -0.00227 -0.00100 0.00033 -0.00037 136 4XY -0.00537 -0.00119 -0.00262 0.00001 -0.00005 137 4XZ 0.00035 0.00158 0.00046 -0.00003 -0.00016 138 4YZ -0.00253 0.00031 -0.00902 0.00002 0.00002 139 18 H 1S -0.00279 -0.02015 0.00132 0.00136 0.00145 140 2S -0.01104 -0.03482 0.00406 0.00287 -0.00152 141 19 O 1S 0.00310 0.00642 0.00143 0.00023 0.00011 142 2S -0.00164 -0.01457 -0.00137 -0.00044 -0.00010 143 2PX -0.02979 -0.03404 0.00727 -0.00349 0.00128 144 2PY 0.02880 0.00125 -0.01493 -0.00017 0.00049 145 2PZ -0.03277 -0.01418 0.02851 -0.00069 0.00063 146 3S -0.02939 -0.02592 -0.02044 -0.00067 -0.00047 147 3PX -0.02876 -0.02476 -0.00026 -0.00246 0.00078 148 3PY 0.01710 -0.00123 -0.01218 -0.00014 0.00037 149 3PZ -0.02253 -0.01261 0.02451 -0.00115 0.00068 150 4XX 0.00134 0.00019 0.00130 0.00011 0.00001 151 4YY 0.00235 0.00061 0.00019 0.00000 0.00004 152 4ZZ 0.00067 0.00030 0.00134 -0.00002 -0.00003 153 4XY -0.00078 -0.00127 -0.00025 -0.00017 0.00007 154 4XZ -0.00051 0.00004 0.00044 0.00005 0.00000 155 4YZ -0.00090 -0.00051 0.00126 0.00003 -0.00001 156 20 C 1S -0.00201 -0.00102 -0.00008 -0.00012 -0.00002 157 2S 0.00404 0.00317 0.00239 0.00039 -0.00017 158 2PX 0.00882 0.00791 0.00163 0.00061 -0.00036 159 2PY -0.01209 -0.00373 0.00665 -0.00041 -0.00032 160 2PZ -0.00182 0.00068 -0.00950 -0.00046 0.00010 161 3S 0.00410 0.00691 -0.00106 0.00019 -0.00016 162 3PX 0.00038 0.00359 0.00087 -0.00003 0.00001 163 3PY 0.00049 -0.00362 -0.00038 -0.00019 -0.00008 164 3PZ -0.00785 -0.00246 -0.00580 -0.00064 0.00017 165 4XX -0.00227 -0.00133 -0.00007 -0.00015 0.00008 166 4YY 0.00061 0.00003 0.00091 0.00010 -0.00004 167 4ZZ 0.00182 0.00098 -0.00083 0.00005 -0.00003 168 4XY -0.00060 0.00137 -0.00044 0.00007 -0.00004 169 4XZ -0.00006 -0.00039 0.00059 0.00003 -0.00002 170 4YZ 0.00207 0.00065 -0.00190 0.00008 -0.00001 171 21 H 1S -0.01024 -0.00642 0.00017 -0.00056 0.00032 172 2S -0.01777 -0.00905 -0.00134 -0.00104 0.00053 173 22 H 1S 0.00645 0.00456 -0.00458 0.00015 -0.00010 174 2S 0.01432 0.00635 -0.00251 0.00070 -0.00022 175 23 O 1S 0.00268 -0.00246 0.00258 -0.00007 -0.00007 176 2S -0.00584 0.00627 -0.00283 0.00028 0.00006 177 2PX -0.02424 0.01113 -0.02079 -0.00028 0.00029 178 2PY 0.02396 -0.00973 -0.01206 -0.00006 0.00041 179 2PZ 0.00024 -0.00280 -0.00825 -0.00002 -0.00012 180 3S -0.01758 0.00825 -0.02366 -0.00008 0.00036 181 3PX -0.01993 0.00929 -0.02119 -0.00026 0.00019 182 3PY 0.01928 -0.00640 -0.00770 -0.00001 0.00036 183 3PZ 0.00025 -0.00105 -0.00433 -0.00004 -0.00004 184 4XX 0.00060 -0.00036 0.00162 0.00001 -0.00002 185 4YY -0.00033 0.00046 0.00147 0.00002 -0.00003 186 4ZZ 0.00097 -0.00022 0.00038 0.00009 -0.00005 187 4XY 0.00125 -0.00061 0.00090 0.00006 -0.00006 188 4XZ 0.00052 -0.00009 0.00007 0.00000 0.00000 189 4YZ -0.00015 0.00008 -0.00003 -0.00004 0.00003 101 102 103 104 105 101 4ZZ 0.00081 102 4XY 0.00014 0.00146 103 4XZ 0.00007 0.00026 0.00054 104 4YZ -0.00017 -0.00040 -0.00005 0.00087 105 14 H 1S -0.00321 -0.01271 -0.00626 0.00649 0.21538 106 2S -0.00026 -0.01187 -0.00422 0.00597 0.16973 107 15 C 1S -0.00006 0.00166 0.00000 -0.00090 -0.00742 108 2S 0.00017 -0.00338 0.00022 0.00191 0.01688 109 2PX -0.00036 -0.00805 -0.00067 0.00510 0.03258 110 2PY -0.00006 0.00495 0.00000 -0.00269 -0.01824 111 2PZ 0.00001 0.00525 0.00070 -0.00069 -0.01784 112 3S 0.00012 -0.00554 -0.00041 0.00288 0.03415 113 3PX -0.00002 -0.00390 -0.00048 0.00265 0.02743 114 3PY -0.00001 0.00265 0.00044 -0.00133 -0.00582 115 3PZ -0.00050 0.00240 0.00070 -0.00079 -0.01561 116 4XX -0.00002 0.00010 0.00001 0.00034 0.00071 117 4YY -0.00014 0.00019 0.00005 -0.00010 -0.00239 118 4ZZ 0.00009 -0.00004 0.00000 -0.00037 0.00034 119 4XY 0.00018 0.00022 -0.00004 -0.00023 0.00108 120 4XZ 0.00003 0.00034 0.00002 0.00014 -0.00053 121 4YZ -0.00014 -0.00025 0.00005 -0.00008 -0.00044 122 16 H 1S -0.00037 0.00167 0.00023 -0.00093 -0.00964 123 2S -0.00067 0.00210 0.00028 -0.00125 -0.02043 124 17 C 1S 0.00258 -0.00026 -0.00067 0.00016 0.01310 125 2S -0.00559 -0.00001 0.00160 0.00003 -0.02680 126 2PX 0.00049 0.01445 0.00060 0.00013 -0.01741 127 2PY 0.00813 0.00082 -0.00262 -0.00038 0.04208 128 2PZ -0.00123 0.00011 0.00022 0.01450 0.00916 129 3S -0.00399 0.00246 0.00289 -0.00142 -0.04529 130 3PX -0.00009 0.00537 0.00035 0.00253 -0.00279 131 3PY 0.00227 -0.00119 -0.00158 0.00031 0.02015 132 3PZ -0.00099 0.00262 0.00046 0.00902 0.00132 133 4XX 0.00033 -0.00001 -0.00003 -0.00002 0.00136 134 4YY -0.00037 0.00006 -0.00016 -0.00002 0.00145 135 4ZZ 0.00035 -0.00001 -0.00004 0.00004 0.00116 136 4XY 0.00001 0.00091 0.00005 -0.00074 -0.00832 137 4XZ -0.00004 -0.00005 0.00003 -0.00002 -0.00015 138 4YZ -0.00004 -0.00074 0.00002 -0.00017 0.00416 139 18 H 1S 0.00116 0.00832 -0.00015 -0.00416 -0.02168 140 2S 0.00184 0.00860 -0.00061 -0.00421 -0.02569 141 19 O 1S 0.00011 -0.00015 0.00008 0.00035 0.00193 142 2S 0.00019 0.00030 -0.00025 -0.00056 -0.00321 143 2PX 0.00175 0.00039 -0.00157 -0.00235 -0.01312 144 2PY 0.00080 0.00003 0.00030 0.00055 -0.00091 145 2PZ 0.00126 0.00039 -0.00023 -0.00099 -0.00622 146 3S -0.00071 0.00105 0.00000 -0.00266 -0.01666 147 3PX 0.00100 0.00048 -0.00090 -0.00222 -0.01378 148 3PY 0.00044 0.00009 0.00023 0.00028 -0.00189 149 3PZ 0.00118 0.00040 -0.00033 -0.00080 -0.00519 150 4XX 0.00002 -0.00005 0.00001 0.00018 0.00089 151 4YY 0.00006 0.00002 0.00000 0.00009 0.00023 152 4ZZ 0.00008 -0.00001 -0.00005 0.00003 0.00045 153 4XY 0.00007 0.00002 -0.00004 -0.00012 -0.00071 154 4XZ -0.00003 0.00001 -0.00002 0.00002 0.00014 155 4YZ 0.00005 0.00001 -0.00001 0.00001 -0.00006 156 20 C 1S -0.00014 -0.00006 -0.00009 -0.00013 0.00007 157 2S 0.00022 0.00016 0.00007 0.00040 0.00082 158 2PX 0.00006 0.00018 0.00032 0.00049 0.00088 159 2PY -0.00037 0.00060 -0.00040 -0.00057 -0.00340 160 2PZ 0.00008 -0.00028 -0.00012 -0.00054 0.00012 161 3S 0.00015 0.00005 0.00020 0.00029 -0.00052 162 3PX -0.00008 0.00008 0.00016 0.00014 -0.00204 163 3PY -0.00008 0.00047 -0.00010 -0.00026 -0.00264 164 3PZ 0.00041 -0.00022 -0.00024 -0.00057 -0.00164 165 4XX 0.00009 -0.00004 -0.00009 -0.00006 -0.00034 166 4YY -0.00002 0.00004 0.00007 0.00004 0.00014 167 4ZZ -0.00005 -0.00001 0.00001 0.00003 0.00046 168 4XY -0.00007 -0.00007 0.00000 0.00008 0.00051 169 4XZ -0.00001 0.00001 0.00000 0.00002 0.00013 170 4YZ -0.00002 -0.00004 0.00005 0.00011 0.00037 171 21 H 1S 0.00024 -0.00012 -0.00035 -0.00030 -0.00175 172 2S 0.00033 -0.00022 -0.00047 -0.00064 -0.00420 173 22 H 1S -0.00016 -0.00007 0.00008 0.00005 0.00138 174 2S -0.00071 0.00003 0.00028 0.00037 0.00331 175 23 O 1S 0.00004 0.00036 0.00004 0.00003 -0.00105 176 2S -0.00009 -0.00070 -0.00009 0.00015 0.00251 177 2PX 0.00035 -0.00165 -0.00070 0.00064 0.00234 178 2PY 0.00023 0.00008 0.00050 0.00003 0.00018 179 2PZ 0.00010 0.00022 0.00028 0.00060 -0.00147 180 3S 0.00008 -0.00299 -0.00029 -0.00101 0.00743 181 3PX 0.00019 -0.00179 -0.00054 0.00017 0.00278 182 3PY 0.00009 0.00024 0.00050 0.00015 0.00017 183 3PZ 0.00010 0.00025 0.00017 0.00071 -0.00077 184 4XX 0.00002 0.00012 -0.00001 0.00005 -0.00031 185 4YY -0.00001 0.00007 0.00000 0.00007 -0.00014 186 4ZZ -0.00001 0.00007 0.00002 0.00011 0.00015 187 4XY -0.00001 0.00009 0.00002 0.00001 -0.00012 188 4XZ 0.00000 0.00001 0.00001 0.00001 0.00001 189 4YZ 0.00000 -0.00001 0.00000 -0.00006 -0.00010 106 107 108 109 110 106 2S 0.15412 107 15 C 1S -0.01145 2.05302 108 2S 0.02095 -0.05098 0.30961 109 2PX 0.06226 0.00174 -0.00240 0.38956 110 2PY -0.03192 -0.00479 0.00152 0.00081 0.41078 111 2PZ -0.03802 0.00053 0.00560 -0.00210 -0.00224 112 3S 0.04065 -0.22033 0.29752 -0.02907 -0.00405 113 3PX 0.03878 0.00086 0.00287 0.15940 0.00329 114 3PY -0.01541 0.02008 -0.00340 0.01136 0.15884 115 3PZ -0.02428 0.00294 -0.00336 0.01465 -0.00040 116 4XX 0.00142 -0.01384 -0.00697 0.00129 -0.00956 117 4YY -0.00326 -0.01739 0.00095 0.00098 0.02307 118 4ZZ 0.00000 -0.01367 -0.00693 -0.00189 -0.00955 119 4XY 0.00039 -0.00011 0.00017 -0.01161 0.00131 120 4XZ -0.00162 0.00002 -0.00014 -0.01384 0.00038 121 4YZ 0.00015 -0.00001 -0.00024 0.00075 -0.00172 122 16 H 1S -0.01680 -0.05609 0.10545 0.00614 0.27037 123 2S -0.02606 -0.01378 0.02461 0.01039 0.24018 124 17 C 1S 0.01608 0.01211 -0.02015 -0.05711 0.02779 125 2S -0.02719 -0.02356 0.03691 0.11885 -0.05336 126 2PX -0.04659 0.05006 -0.09925 -0.19580 0.09790 127 2PY 0.07988 -0.02634 0.05850 0.12580 -0.05293 128 2PZ 0.02215 -0.02634 0.05308 0.12681 -0.05239 129 3S -0.04360 0.02207 0.00063 0.11299 -0.09555 130 3PX -0.01104 -0.00300 -0.01846 -0.07619 0.03890 131 3PY 0.03482 -0.00578 0.00514 0.07674 0.00698 132 3PZ 0.00406 0.00119 0.01022 0.04432 -0.02135 133 4XX 0.00287 -0.00322 0.00608 -0.00295 -0.00678 134 4YY -0.00152 0.00122 -0.00296 -0.00350 0.01117 135 4ZZ 0.00184 0.00009 -0.00022 -0.00026 -0.00015 136 4XY -0.00860 0.00386 -0.00691 -0.00739 -0.00305 137 4XZ -0.00061 0.00267 -0.00543 -0.00547 0.00522 138 4YZ 0.00421 -0.00200 0.00371 0.00626 0.00158 139 18 H 1S -0.02569 0.01153 -0.02361 -0.04767 -0.00026 140 2S -0.03235 0.01520 -0.02314 -0.08514 -0.00753 141 19 O 1S 0.00380 -0.00022 -0.00072 0.00075 0.00064 142 2S -0.00777 -0.00067 0.00267 -0.00542 -0.00318 143 2PX -0.02874 -0.00124 0.00965 -0.01137 -0.00835 144 2PY -0.00674 -0.00127 0.00629 -0.00719 -0.00979 145 2PZ -0.00653 0.00288 -0.00309 0.00683 0.00819 146 3S -0.02493 0.00554 -0.00207 0.00433 -0.00248 147 3PX -0.02486 0.00002 0.00788 -0.01029 -0.00859 148 3PY -0.00629 -0.00023 0.00471 -0.00197 -0.00993 149 3PZ -0.00705 0.00202 -0.00094 0.00362 0.00675 150 4XX 0.00109 0.00006 -0.00003 0.00011 -0.00047 151 4YY 0.00013 -0.00039 0.00048 -0.00091 -0.00040 152 4ZZ 0.00074 -0.00063 0.00064 -0.00220 -0.00101 153 4XY -0.00157 0.00037 -0.00034 0.00084 0.00087 154 4XZ 0.00023 0.00008 -0.00016 0.00018 0.00024 155 4YZ 0.00002 -0.00009 0.00037 -0.00078 -0.00053 156 20 C 1S -0.00004 0.00100 -0.00200 0.00442 0.00068 157 2S 0.00193 -0.00221 0.00672 -0.01220 -0.00320 158 2PX 0.00386 -0.00277 0.00752 -0.01169 -0.00241 159 2PY -0.00544 -0.00136 0.00428 -0.01314 0.00408 160 2PZ 0.00044 0.00172 -0.00539 0.01087 0.00327 161 3S 0.00094 -0.00413 0.00690 -0.02200 -0.00687 162 3PX -0.00121 -0.00130 0.00119 -0.00258 -0.00046 163 3PY -0.00544 -0.00029 0.00056 -0.00766 -0.00040 164 3PZ -0.00227 0.00345 -0.00713 0.01860 0.00516 165 4XX -0.00086 0.00092 -0.00128 0.00319 0.00066 166 4YY 0.00031 0.00025 -0.00027 -0.00019 0.00018 167 4ZZ 0.00073 -0.00081 0.00119 -0.00249 -0.00090 168 4XY 0.00122 0.00057 -0.00104 0.00284 0.00085 169 4XZ 0.00011 0.00011 -0.00015 -0.00023 -0.00037 170 4YZ 0.00042 0.00081 -0.00133 0.00278 0.00045 171 21 H 1S -0.00413 0.00319 -0.00506 0.01154 0.00225 172 2S -0.00746 0.00611 -0.01072 0.02669 0.00646 173 22 H 1S 0.00275 -0.00264 0.00342 -0.00733 -0.00241 174 2S 0.00528 -0.00628 0.00861 -0.01904 -0.00557 175 23 O 1S -0.00271 -0.00203 0.00616 -0.01185 0.00080 176 2S 0.00670 0.00429 -0.01161 0.02483 -0.00259 177 2PX 0.00932 0.01888 -0.03388 0.07593 0.01342 178 2PY -0.00689 0.00488 -0.01135 0.01303 -0.00477 179 2PZ -0.00486 0.01754 -0.02288 0.04765 0.01895 180 3S 0.01532 0.00655 -0.02607 0.06855 -0.00154 181 3PX 0.00864 0.01342 -0.02770 0.06533 0.00956 182 3PY -0.00506 0.00391 -0.00751 0.00802 -0.00476 183 3PZ -0.00295 0.01572 -0.02260 0.04741 0.02044 184 4XX -0.00063 -0.00087 0.00152 -0.00648 -0.00171 185 4YY 0.00010 -0.00059 0.00149 -0.00095 0.00124 186 4ZZ 0.00015 0.00030 0.00004 0.00123 0.00017 187 4XY -0.00044 -0.00077 0.00184 -0.00410 -0.00094 188 4XZ -0.00010 -0.00011 0.00076 -0.00110 -0.00026 189 4YZ -0.00010 -0.00038 0.00040 -0.00050 0.00042 111 112 113 114 115 111 2PZ 0.38512 112 3S -0.03915 0.37838 113 3PX 0.00384 -0.01017 0.07328 114 3PY 0.02148 -0.04099 0.00761 0.08221 115 3PZ 0.17057 -0.03786 0.00692 0.01547 0.08420 116 4XX -0.00982 -0.00643 0.00040 -0.00322 -0.00395 117 4YY 0.00003 0.00360 0.00041 0.00798 0.00020 118 4ZZ 0.00992 -0.00764 -0.00070 -0.00270 0.00421 119 4XY 0.00047 0.00085 -0.00396 0.00024 -0.00011 120 4XZ -0.00124 0.00048 -0.00485 -0.00012 -0.00110 121 4YZ -0.01102 0.00092 0.00000 -0.00147 -0.00384 122 16 H 1S -0.00558 0.10705 0.00530 0.09927 -0.00378 123 2S -0.01039 0.03219 0.00444 0.08312 -0.00321 124 17 C 1S 0.02907 -0.00686 -0.01230 0.01154 0.00604 125 2S -0.06311 0.02053 0.03084 -0.02425 -0.01640 126 2PX 0.12586 -0.11489 -0.07737 0.04437 0.04534 127 2PY -0.06416 0.03209 0.06443 -0.00918 -0.03223 128 2PZ -0.01452 0.06011 0.05435 -0.02359 -0.01017 129 3S -0.02447 -0.05100 0.02620 -0.01732 0.00720 130 3PX 0.02956 -0.00727 -0.02691 0.00861 0.00471 131 3PY -0.04433 -0.00340 0.03341 0.00277 -0.01835 132 3PZ -0.00187 0.00617 0.01916 -0.00597 -0.00293 133 4XX -0.00629 0.00625 -0.00074 -0.00276 -0.00319 134 4YY 0.00190 -0.00265 -0.00166 0.00413 0.00098 135 4ZZ 0.00805 -0.00102 0.00085 0.00082 0.00313 136 4XY 0.00643 -0.00935 -0.00372 -0.00062 0.00337 137 4XZ -0.00392 -0.00367 -0.00209 0.00151 -0.00186 138 4YZ 0.00181 0.00351 0.00301 0.00103 0.00132 139 18 H 1S 0.02426 -0.04966 -0.02254 0.00605 0.01017 140 2S 0.04789 -0.04539 -0.03500 0.00409 0.01862 141 19 O 1S -0.00149 0.00875 -0.00107 -0.00286 -0.00217 142 2S -0.00102 -0.01798 0.00051 0.00529 0.00080 143 2PX -0.00301 -0.01632 -0.00529 0.01815 -0.00942 144 2PY -0.00510 -0.01151 -0.01863 0.00216 -0.01402 145 2PZ 0.00370 -0.01847 0.00492 0.01794 0.01234 146 3S 0.02785 -0.04313 0.00504 0.01233 0.02558 147 3PX 0.00453 -0.00841 -0.00586 0.01122 -0.00238 148 3PY -0.00077 -0.01166 -0.01248 0.00207 -0.00715 149 3PZ 0.00219 -0.01353 0.00170 0.01501 0.00816 150 4XX -0.00057 -0.00092 0.00019 0.00018 -0.00034 151 4YY -0.00150 0.00052 -0.00087 -0.00001 -0.00185 152 4ZZ -0.00190 0.00329 -0.00131 -0.00143 -0.00130 153 4XY 0.00090 -0.00170 0.00045 0.00112 0.00031 154 4XZ 0.00024 -0.00036 0.00051 0.00010 0.00020 155 4YZ -0.00052 -0.00028 -0.00028 0.00033 -0.00009 156 20 C 1S 0.00209 -0.00482 0.00088 0.00019 0.00156 157 2S -0.00577 0.00646 -0.00154 0.00287 -0.00785 158 2PX -0.00720 0.02041 0.00008 -0.00082 -0.01693 159 2PY 0.00095 -0.00055 0.00358 0.01086 -0.00210 160 2PZ 0.00648 0.00953 0.00744 -0.01141 0.00710 161 3S -0.00335 0.00705 -0.00630 0.00113 -0.00685 162 3PX -0.00263 -0.00082 0.00034 0.00385 -0.00562 163 3PY 0.00306 -0.01396 -0.00281 0.00624 0.00198 164 3PZ 0.01014 -0.02264 0.00888 0.00782 0.01125 165 4XX 0.00112 -0.00781 0.00181 0.00356 0.00160 166 4YY 0.00031 -0.00236 -0.00084 0.00081 0.00132 167 4ZZ -0.00086 0.01021 -0.00073 -0.00482 -0.00256 168 4XY 0.00068 -0.00315 0.00208 0.00166 0.00090 169 4XZ 0.00016 -0.00191 -0.00041 0.00025 0.00116 170 4YZ 0.00110 -0.00756 0.00060 0.00198 0.00177 171 21 H 1S 0.00446 -0.03260 0.00390 0.01344 0.01039 172 2S 0.00899 -0.05535 0.00999 0.02342 0.01635 173 22 H 1S -0.00378 0.03671 0.00040 -0.01850 -0.00783 174 2S -0.01304 0.07220 -0.00581 -0.03553 -0.01814 175 23 O 1S 0.00126 -0.00403 0.00321 0.00833 -0.00402 176 2S -0.00003 0.01462 -0.00573 -0.01963 0.00778 177 2PX 0.01500 -0.12507 0.04438 0.04530 0.02491 178 2PY 0.01074 -0.04997 -0.02773 -0.00738 0.03228 179 2PZ 0.02326 -0.21443 0.01859 0.09369 0.05238 180 3S -0.02385 0.00239 0.00009 -0.02556 0.00990 181 3PX 0.00435 -0.09737 0.03412 0.03515 0.01630 182 3PY 0.01458 -0.03502 -0.01828 -0.00403 0.02436 183 3PZ 0.02715 -0.16079 0.01916 0.06945 0.04285 184 4XX -0.00164 -0.00116 -0.00230 0.00021 -0.00027 185 4YY 0.00029 0.00435 0.00155 0.00065 -0.00204 186 4ZZ 0.00328 -0.00060 0.00063 0.00019 0.00114 187 4XY -0.00072 0.00471 -0.00314 -0.00187 -0.00099 188 4XZ -0.00010 -0.00139 -0.00070 0.00107 0.00023 189 4YZ 0.00005 0.00703 -0.00014 -0.00289 -0.00123 116 117 118 119 120 116 4XX 0.00139 117 4YY -0.00065 0.00185 118 4ZZ -0.00002 -0.00073 0.00144 119 4XY -0.00011 0.00004 0.00004 0.00068 120 4XZ 0.00009 -0.00003 -0.00005 0.00035 0.00116 121 4YZ 0.00028 -0.00010 -0.00018 -0.00004 -0.00004 122 16 H 1S -0.00892 0.01706 -0.00935 0.00076 -0.00008 123 2S -0.00724 0.01612 -0.00794 0.00068 -0.00028 124 17 C 1S -0.00364 0.00124 0.00076 0.00380 0.00413 125 2S 0.00663 -0.00251 -0.00225 -0.00733 -0.00795 126 2PX 0.00335 0.00170 0.00092 0.00733 0.00843 127 2PY 0.00614 -0.00921 0.00033 0.00315 -0.00588 128 2PZ 0.00717 -0.00090 -0.00928 -0.00627 0.00268 129 3S 0.00750 -0.00649 0.00131 -0.00649 -0.00799 130 3PX 0.00228 0.00150 -0.00198 0.00248 0.00487 131 3PY 0.00270 -0.00159 -0.00107 -0.00028 -0.00382 132 3PZ 0.00575 -0.00086 -0.00570 -0.00268 0.00310 133 4XX 0.00029 -0.00058 -0.00001 0.00034 0.00008 134 4YY -0.00030 0.00076 -0.00023 -0.00001 0.00011 135 4ZZ -0.00028 -0.00007 0.00028 0.00018 0.00018 136 4XY 0.00008 -0.00035 0.00057 0.00027 -0.00003 137 4XZ -0.00013 0.00037 -0.00008 0.00013 0.00034 138 4YZ -0.00056 0.00019 0.00022 -0.00012 -0.00039 139 18 H 1S 0.00463 -0.00418 0.00250 0.00349 -0.00128 140 2S 0.00244 -0.00410 0.00328 0.00492 0.00132 141 19 O 1S 0.00047 0.00003 -0.00029 0.00005 0.00007 142 2S -0.00084 -0.00033 0.00055 -0.00022 0.00014 143 2PX 0.00013 -0.00164 0.00261 -0.00162 -0.00053 144 2PY 0.00032 -0.00187 0.00145 -0.00190 0.00071 145 2PZ -0.00062 0.00108 0.00098 0.00033 -0.00077 146 3S -0.00318 0.00028 0.00222 0.00046 -0.00081 147 3PX -0.00051 -0.00123 0.00236 -0.00107 -0.00051 148 3PY 0.00029 -0.00164 0.00124 -0.00159 0.00035 149 3PZ -0.00036 0.00077 0.00068 0.00020 -0.00049 150 4XX 0.00017 -0.00009 -0.00007 -0.00007 0.00004 151 4YY 0.00010 -0.00008 -0.00001 -0.00008 0.00009 152 4ZZ 0.00010 -0.00009 -0.00006 0.00003 0.00010 153 4XY -0.00008 0.00013 0.00004 0.00004 -0.00008 154 4XZ -0.00002 0.00001 0.00002 0.00001 0.00001 155 4YZ 0.00002 -0.00007 0.00006 -0.00004 0.00003 156 20 C 1S 0.00009 0.00026 -0.00019 0.00015 -0.00021 157 2S 0.00002 -0.00071 0.00059 -0.00053 0.00085 158 2PX -0.00104 -0.00003 0.00125 -0.00041 0.00087 159 2PY -0.00139 0.00053 0.00094 0.00063 0.00055 160 2PZ -0.00035 0.00085 -0.00045 0.00033 -0.00018 161 3S -0.00026 -0.00116 0.00103 -0.00070 0.00142 162 3PX -0.00032 -0.00013 0.00070 -0.00059 0.00001 163 3PY -0.00076 -0.00020 0.00087 0.00011 0.00047 164 3PZ 0.00016 0.00052 0.00008 -0.00024 -0.00048 165 4XX 0.00042 -0.00008 -0.00008 -0.00011 -0.00021 166 4YY -0.00025 0.00011 0.00007 0.00010 0.00005 167 4ZZ -0.00013 0.00001 -0.00006 0.00008 0.00011 168 4XY 0.00020 0.00004 -0.00009 -0.00003 -0.00011 169 4XZ 0.00001 -0.00005 -0.00002 0.00002 0.00002 170 4YZ 0.00019 -0.00009 -0.00006 -0.00013 -0.00003 171 21 H 1S 0.00146 -0.00049 -0.00037 -0.00043 -0.00077 172 2S 0.00177 -0.00019 -0.00024 -0.00079 -0.00167 173 22 H 1S -0.00056 0.00024 -0.00021 0.00027 0.00046 174 2S -0.00108 0.00048 -0.00082 0.00098 0.00052 175 23 O 1S -0.00104 -0.00004 0.00024 0.00008 0.00037 176 2S 0.00235 0.00011 -0.00052 -0.00045 -0.00080 177 2PX 0.01076 -0.00230 -0.00259 -0.00318 -0.00269 178 2PY -0.00123 -0.00009 -0.00015 -0.00002 0.00018 179 2PZ 0.00197 -0.00015 0.00050 -0.00149 -0.00089 180 3S 0.00142 0.00111 -0.00067 -0.00097 -0.00331 181 3PX 0.00644 -0.00150 -0.00103 -0.00273 -0.00254 182 3PY -0.00127 0.00008 0.00012 0.00018 0.00006 183 3PZ 0.00192 0.00007 0.00027 -0.00146 -0.00085 184 4XX 0.00046 -0.00024 -0.00014 0.00015 0.00037 185 4YY -0.00005 0.00010 -0.00004 -0.00001 0.00003 186 4ZZ -0.00018 -0.00006 0.00017 -0.00011 0.00005 187 4XY -0.00040 -0.00008 0.00017 -0.00001 0.00018 188 4XZ -0.00002 0.00002 -0.00011 0.00003 -0.00012 189 4YZ -0.00014 0.00012 -0.00004 0.00010 -0.00003 121 122 123 124 125 121 4YZ 0.00068 122 16 H 1S -0.00108 0.21819 123 2S -0.00071 0.17494 0.16159 124 17 C 1S -0.00212 0.00890 0.00911 2.05399 125 2S 0.00413 -0.01774 -0.01736 -0.06274 0.32469 126 2PX -0.00655 0.01759 0.02912 -0.00266 -0.00112 127 2PY -0.00137 -0.03275 -0.05998 0.00303 -0.00582 128 2PZ -0.00085 -0.01021 -0.01689 0.00125 0.00232 129 3S 0.00299 -0.06392 -0.05682 -0.17163 0.26593 130 3PX -0.00233 0.01713 0.01818 0.00291 0.00557 131 3PY 0.00048 0.00175 -0.00304 -0.00439 0.02373 132 3PZ -0.00109 -0.00985 -0.01093 -0.00086 -0.00242 133 4XX 0.00011 -0.00300 -0.00465 -0.01737 -0.00269 134 4YY -0.00003 0.00669 0.00698 -0.01751 -0.00161 135 4ZZ -0.00037 -0.00057 -0.00099 -0.01249 -0.01264 136 4XY -0.00013 -0.00499 -0.00307 -0.00233 0.00445 137 4XZ 0.00014 0.00188 0.00313 0.00372 -0.00758 138 4YZ 0.00008 0.00258 0.00153 0.00113 -0.00230 139 18 H 1S -0.00187 -0.02042 -0.02128 -0.06201 0.11618 140 2S -0.00275 -0.02513 -0.02619 -0.01602 0.03021 141 19 O 1S -0.00002 0.00023 -0.00077 -0.00024 0.00111 142 2S 0.00000 -0.00182 -0.00013 0.00092 -0.00320 143 2PX -0.00111 -0.00875 -0.02469 -0.00243 0.00346 144 2PY -0.00077 -0.01135 -0.01729 -0.00231 0.00158 145 2PZ -0.00003 0.00543 -0.00036 -0.00027 -0.00156 146 3S 0.00043 -0.00101 0.00655 0.00043 -0.00555 147 3PX -0.00076 -0.00743 -0.01886 -0.00239 0.00261 148 3PY -0.00062 -0.01042 -0.01470 -0.00202 0.00219 149 3PZ -0.00014 0.00472 -0.00033 -0.00035 -0.00074 150 4XX -0.00006 -0.00054 -0.00078 -0.00004 0.00019 151 4YY -0.00005 -0.00042 -0.00098 0.00003 -0.00001 152 4ZZ -0.00002 -0.00047 -0.00064 0.00027 -0.00046 153 4XY 0.00002 0.00061 0.00065 -0.00008 0.00010 154 4XZ 0.00000 0.00011 0.00008 0.00003 -0.00007 155 4YZ -0.00004 -0.00042 -0.00094 0.00002 -0.00016 156 20 C 1S 0.00023 0.00073 0.00353 -0.00033 0.00022 157 2S -0.00051 -0.00276 -0.01131 0.00094 -0.00182 158 2PX -0.00017 -0.00011 -0.00830 0.00176 -0.00336 159 2PY -0.00003 0.00447 -0.00241 0.00325 -0.00535 160 2PZ 0.00028 0.00364 0.01294 0.00007 0.00034 161 3S -0.00060 -0.00574 -0.01507 0.00114 -0.00173 162 3PX -0.00027 -0.00090 -0.00509 -0.00079 0.00128 163 3PY -0.00008 -0.00105 -0.00195 0.00158 -0.00366 164 3PZ -0.00010 0.00169 0.00515 -0.00090 0.00153 165 4XX -0.00009 -0.00050 -0.00103 -0.00051 0.00112 166 4YY 0.00007 0.00032 0.00102 0.00036 -0.00095 167 4ZZ 0.00002 0.00020 0.00058 0.00017 -0.00024 168 4XY -0.00001 0.00019 0.00010 -0.00013 0.00066 169 4XZ 0.00000 -0.00032 0.00005 0.00008 -0.00028 170 4YZ -0.00003 -0.00055 0.00021 -0.00028 0.00035 171 21 H 1S -0.00034 -0.00241 -0.00353 -0.00206 0.00422 172 2S -0.00041 -0.00154 -0.00168 -0.00382 0.00747 173 22 H 1S 0.00020 0.00142 0.00404 0.00087 -0.00076 174 2S 0.00064 0.00336 0.00884 0.00145 -0.00189 175 23 O 1S -0.00030 0.00171 -0.00532 0.00129 -0.00334 176 2S 0.00033 -0.00395 0.01031 -0.00361 0.00747 177 2PX -0.00129 -0.01257 -0.01449 -0.01063 0.02737 178 2PY 0.00070 -0.00546 0.02173 -0.00086 -0.00524 179 2PZ -0.00040 -0.00302 -0.00420 -0.00099 -0.00132 180 3S 0.00233 -0.00380 0.02418 -0.00374 0.01798 181 3PX -0.00051 -0.00974 -0.01041 -0.00721 0.02157 182 3PY 0.00032 -0.00420 0.01408 -0.00040 -0.00458 183 3PZ -0.00070 -0.00007 0.00059 -0.00208 0.00061 184 4XX -0.00002 -0.00110 -0.00164 0.00008 -0.00081 185 4YY -0.00012 0.00128 -0.00067 -0.00032 -0.00013 186 4ZZ -0.00017 -0.00011 -0.00030 -0.00026 -0.00067 187 4XY -0.00004 -0.00011 -0.00039 0.00039 -0.00135 188 4XZ -0.00001 0.00006 -0.00028 -0.00007 -0.00009 189 4YZ 0.00004 0.00090 0.00125 0.00005 0.00011 126 127 128 129 130 126 2PX 0.38944 127 2PY 0.00526 0.42584 128 2PZ -0.02647 -0.00358 0.35073 129 3S 0.00433 0.02339 -0.00598 0.27551 130 3PX 0.15541 -0.00884 0.04144 -0.01156 0.07833 131 3PY -0.01485 0.13742 0.00296 0.01846 -0.00832 132 3PZ 0.04229 0.00239 0.21445 0.00072 0.04665 133 4XX -0.00046 0.01452 -0.00068 -0.00044 -0.00008 134 4YY 0.00372 -0.01152 -0.00164 -0.00254 0.00138 135 4ZZ 0.00009 0.00391 0.00081 -0.00856 -0.00048 136 4XY 0.01119 0.00342 -0.01229 0.00632 0.00185 137 4XZ -0.00067 -0.00847 -0.00070 -0.00738 -0.00002 138 4YZ -0.01235 -0.00178 -0.00676 -0.00222 -0.00613 139 18 H 1S 0.19310 0.14940 -0.09748 0.11509 0.06152 140 2S 0.17511 0.12964 -0.08743 0.04511 0.05296 141 19 O 1S 0.00127 -0.00023 0.00414 -0.00455 0.00268 142 2S -0.00126 0.00143 -0.00615 0.01072 -0.00584 143 2PX -0.02313 0.00063 -0.02629 0.03243 -0.02424 144 2PY -0.00439 -0.00069 0.00108 0.03311 -0.02396 145 2PZ -0.00190 -0.00059 -0.00258 0.01262 0.00024 146 3S -0.01050 -0.00049 -0.03722 0.01971 -0.01758 147 3PX -0.01937 -0.00228 -0.02821 0.02416 -0.01993 148 3PY -0.00639 0.00075 -0.00018 0.02708 -0.01928 149 3PZ 0.00025 -0.00096 0.00060 0.01214 0.00025 150 4XX 0.00069 0.00019 0.00232 0.00040 0.00060 151 4YY 0.00040 0.00011 0.00139 0.00063 -0.00033 152 4ZZ 0.00072 0.00047 0.00078 -0.00149 0.00097 153 4XY -0.00067 -0.00020 -0.00129 0.00155 -0.00125 154 4XZ 0.00037 -0.00004 0.00026 -0.00052 0.00052 155 4YZ 0.00014 0.00023 0.00022 0.00026 0.00015 156 20 C 1S -0.00127 0.00138 -0.00008 0.00294 -0.00201 157 2S 0.00457 -0.00076 0.00212 -0.00679 0.00404 158 2PX 0.00675 -0.00272 0.00193 -0.01867 0.00882 159 2PY 0.00857 -0.00410 -0.00691 -0.02007 0.01209 160 2PZ -0.00475 0.00064 -0.00843 -0.00643 -0.00182 161 3S 0.00627 -0.01145 -0.00356 -0.00698 0.00410 162 3PX -0.00098 -0.00584 0.00095 -0.00146 0.00038 163 3PY 0.00613 -0.00228 -0.00327 0.00221 -0.00049 164 3PZ -0.00805 0.00167 -0.00583 0.00814 -0.00785 165 4XX -0.00221 0.00111 -0.00006 0.00401 -0.00227 166 4YY 0.00174 -0.00033 0.00072 0.00021 0.00061 167 4ZZ 0.00072 -0.00013 -0.00054 -0.00434 0.00182 168 4XY -0.00062 0.00043 0.00103 -0.00108 0.00060 169 4XZ 0.00060 0.00024 0.00059 0.00090 -0.00006 170 4YZ -0.00029 0.00044 0.00131 0.00368 -0.00207 171 21 H 1S -0.00883 0.00333 -0.00039 0.01976 -0.01024 172 2S -0.01736 0.00406 -0.00177 0.03091 -0.01777 173 22 H 1S 0.00176 -0.00108 -0.00306 -0.01791 0.00645 174 2S 0.00649 0.00010 0.00018 -0.03064 0.01432 175 23 O 1S 0.00786 -0.00278 0.00033 -0.00221 0.00310 176 2S -0.01419 0.00733 0.00296 -0.00157 -0.00164 177 2PX -0.04397 0.01897 0.01279 0.04393 -0.02979 178 2PY 0.00445 0.00059 0.00379 0.05515 -0.02880 179 2PZ 0.00185 0.00260 0.01763 0.07130 -0.03277 180 3S -0.06140 0.01306 -0.01752 0.01685 -0.02939 181 3PX -0.04381 0.01195 0.00240 0.03509 -0.02876 182 3PY 0.00854 -0.00104 0.00457 0.03692 -0.01710 183 3PZ 0.00325 0.00273 0.01950 0.05325 -0.02253 184 4XX 0.00286 -0.00050 0.00080 -0.00013 0.00134 185 4YY 0.00122 0.00003 0.00110 -0.00358 0.00235 186 4ZZ 0.00185 0.00051 0.00169 -0.00017 0.00067 187 4XY 0.00209 -0.00059 -0.00030 -0.00090 0.00078 188 4XZ 0.00035 -0.00002 0.00010 0.00119 -0.00051 189 4YZ -0.00024 -0.00034 -0.00089 -0.00220 0.00090 131 132 133 134 135 131 3PY 0.05821 132 3PZ 0.00033 0.14297 133 4XX 0.00361 -0.00014 0.00099 134 4YY -0.00281 -0.00047 -0.00040 0.00088 135 4ZZ -0.00002 0.00036 0.00026 0.00001 0.00081 136 4XY 0.00037 -0.00564 0.00007 -0.00004 -0.00014 137 4XZ -0.00265 -0.00025 -0.00024 0.00032 0.00007 138 4YZ -0.00023 -0.00633 -0.00013 0.00001 0.00017 139 18 H 1S 0.04592 -0.03080 0.00471 -0.00243 -0.00321 140 2S 0.02970 -0.02556 0.00480 -0.00209 -0.00026 141 19 O 1S 0.00246 0.00258 -0.00007 -0.00007 0.00004 142 2S -0.00627 -0.00283 0.00028 0.00006 -0.00009 143 2PX -0.01113 -0.02079 -0.00028 0.00029 0.00035 144 2PY -0.00973 0.01206 0.00006 -0.00041 -0.00023 145 2PZ 0.00280 -0.00824 -0.00002 -0.00012 0.00010 146 3S -0.00824 -0.02366 -0.00008 0.00036 0.00008 147 3PX -0.00929 -0.02119 -0.00026 0.00019 0.00019 148 3PY -0.00640 0.00770 0.00001 -0.00036 -0.00009 149 3PZ 0.00105 -0.00433 -0.00004 -0.00004 0.00010 150 4XX 0.00036 0.00162 0.00001 -0.00002 0.00002 151 4YY -0.00046 0.00147 0.00002 -0.00003 -0.00001 152 4ZZ 0.00022 0.00038 0.00009 -0.00005 -0.00001 153 4XY -0.00061 -0.00090 -0.00006 0.00006 0.00001 154 4XZ 0.00009 0.00007 0.00000 0.00000 0.00000 155 4YZ 0.00008 0.00003 0.00004 -0.00003 0.00000 156 20 C 1S 0.00102 -0.00008 -0.00012 -0.00002 -0.00014 157 2S -0.00317 0.00239 0.00039 -0.00017 0.00022 158 2PX -0.00791 0.00163 0.00061 -0.00036 0.00006 159 2PY -0.00373 -0.00664 0.00041 0.00032 0.00037 160 2PZ -0.00068 -0.00950 -0.00046 0.00010 0.00008 161 3S -0.00691 -0.00106 0.00019 -0.00016 0.00015 162 3PX -0.00359 0.00087 -0.00003 0.00001 -0.00008 163 3PY -0.00362 0.00038 0.00019 0.00008 0.00008 164 3PZ 0.00246 -0.00580 -0.00064 0.00017 0.00041 165 4XX 0.00133 -0.00007 -0.00015 0.00008 0.00009 166 4YY -0.00003 0.00091 0.00010 -0.00004 -0.00002 167 4ZZ -0.00098 -0.00083 0.00005 -0.00003 -0.00005 168 4XY 0.00137 0.00044 -0.00007 0.00004 0.00007 169 4XZ 0.00039 0.00059 0.00003 -0.00002 -0.00001 170 4YZ 0.00065 0.00190 -0.00008 0.00001 0.00002 171 21 H 1S 0.00642 0.00017 -0.00056 0.00032 0.00024 172 2S 0.00905 -0.00133 -0.00104 0.00053 0.00033 173 22 H 1S -0.00456 -0.00458 0.00015 -0.00010 -0.00016 174 2S -0.00635 -0.00251 0.00070 -0.00022 -0.00071 175 23 O 1S -0.00642 0.00143 0.00023 0.00011 0.00011 176 2S 0.01457 -0.00137 -0.00044 -0.00010 0.00019 177 2PX 0.03404 0.00727 -0.00349 0.00128 0.00175 178 2PY 0.00125 0.01493 0.00017 -0.00049 -0.00080 179 2PZ 0.01417 0.02851 -0.00069 0.00062 0.00126 180 3S 0.02592 -0.02044 -0.00067 -0.00047 -0.00071 181 3PX 0.02476 -0.00026 -0.00246 0.00078 0.00101 182 3PY -0.00123 0.01218 0.00014 -0.00037 -0.00044 183 3PZ 0.01261 0.02451 -0.00115 0.00068 0.00118 184 4XX -0.00019 0.00130 0.00011 0.00001 0.00002 185 4YY -0.00061 0.00019 0.00000 0.00004 0.00006 186 4ZZ -0.00030 0.00134 -0.00002 -0.00003 0.00008 187 4XY -0.00127 0.00025 0.00017 -0.00007 -0.00007 188 4XZ -0.00004 0.00044 0.00005 0.00000 -0.00003 189 4YZ -0.00051 -0.00126 -0.00003 0.00001 -0.00005 136 137 138 139 140 136 4XY 0.00146 137 4XZ -0.00026 0.00054 138 4YZ -0.00040 0.00005 0.00087 139 18 H 1S 0.01271 -0.00626 -0.00649 0.21538 140 2S 0.01187 -0.00422 -0.00597 0.16973 0.15412 141 19 O 1S -0.00036 0.00004 -0.00003 -0.00105 -0.00271 142 2S 0.00070 -0.00009 -0.00015 0.00251 0.00670 143 2PX 0.00165 -0.00070 -0.00064 0.00234 0.00932 144 2PY 0.00008 -0.00050 0.00003 -0.00018 0.00689 145 2PZ -0.00022 0.00028 -0.00060 -0.00147 -0.00486 146 3S 0.00298 -0.00029 0.00101 0.00743 0.01532 147 3PX 0.00179 -0.00054 -0.00017 0.00278 0.00864 148 3PY 0.00024 -0.00050 0.00015 -0.00017 0.00506 149 3PZ -0.00025 0.00017 -0.00071 -0.00077 -0.00295 150 4XX -0.00012 -0.00001 -0.00005 -0.00031 -0.00063 151 4YY -0.00007 0.00000 -0.00007 -0.00014 0.00010 152 4ZZ -0.00007 0.00002 -0.00011 0.00015 0.00015 153 4XY 0.00009 -0.00002 0.00001 0.00012 0.00044 154 4XZ -0.00001 0.00001 -0.00001 0.00001 -0.00010 155 4YZ -0.00001 0.00000 -0.00006 0.00010 0.00010 156 20 C 1S 0.00006 -0.00009 0.00013 0.00007 -0.00004 157 2S -0.00016 0.00007 -0.00040 0.00082 0.00193 158 2PX -0.00018 0.00032 -0.00049 0.00088 0.00386 159 2PY 0.00060 0.00040 -0.00057 0.00340 0.00544 160 2PZ 0.00028 -0.00012 0.00054 0.00012 0.00044 161 3S -0.00005 0.00020 -0.00029 -0.00052 0.00094 162 3PX -0.00008 0.00016 -0.00014 -0.00204 -0.00121 163 3PY 0.00047 0.00010 -0.00026 0.00264 0.00544 164 3PZ 0.00022 -0.00024 0.00057 -0.00164 -0.00227 165 4XX 0.00004 -0.00009 0.00006 -0.00034 -0.00086 166 4YY -0.00004 0.00007 -0.00004 0.00014 0.00031 167 4ZZ 0.00001 0.00001 -0.00003 0.00046 0.00073 168 4XY -0.00007 0.00000 0.00008 -0.00051 -0.00122 169 4XZ -0.00001 0.00000 -0.00002 0.00013 0.00011 170 4YZ -0.00004 -0.00005 0.00011 -0.00037 -0.00042 171 21 H 1S 0.00012 -0.00035 0.00030 -0.00175 -0.00413 172 2S 0.00022 -0.00047 0.00064 -0.00420 -0.00746 173 22 H 1S 0.00007 0.00008 -0.00005 0.00138 0.00275 174 2S -0.00003 0.00028 -0.00037 0.00331 0.00528 175 23 O 1S 0.00015 0.00008 -0.00035 0.00193 0.00380 176 2S -0.00030 -0.00025 0.00056 -0.00321 -0.00777 177 2PX -0.00039 -0.00157 0.00235 -0.01312 -0.02874 178 2PY 0.00003 -0.00030 0.00055 0.00091 0.00673 179 2PZ -0.00039 -0.00023 0.00099 -0.00622 -0.00653 180 3S -0.00105 0.00000 0.00266 -0.01666 -0.02493 181 3PX -0.00048 -0.00090 0.00222 -0.01378 -0.02486 182 3PY 0.00009 -0.00023 0.00028 0.00189 0.00629 183 3PZ -0.00040 -0.00033 0.00080 -0.00519 -0.00705 184 4XX 0.00005 0.00001 -0.00018 0.00089 0.00109 185 4YY -0.00002 0.00000 -0.00009 0.00023 0.00013 186 4ZZ 0.00001 -0.00005 -0.00003 0.00045 0.00074 187 4XY 0.00002 0.00004 -0.00012 0.00071 0.00157 188 4XZ -0.00001 -0.00002 -0.00002 0.00014 0.00023 189 4YZ 0.00001 0.00001 0.00001 0.00006 -0.00002 141 142 143 144 145 141 19 O 1S 2.07574 142 2S -0.17677 0.49703 143 2PX 0.01560 -0.03435 0.60699 144 2PY 0.03787 -0.06833 0.02637 0.66108 145 2PZ 0.00175 -0.00977 0.12482 -0.05398 0.76269 146 3S -0.25001 0.59904 -0.06671 -0.22072 0.01538 147 3PX 0.00886 -0.01915 0.36987 0.03456 0.14692 148 3PY 0.02529 -0.04615 0.04173 0.42579 -0.05520 149 3PZ 0.00159 -0.00857 0.12906 -0.05700 0.51416 150 4XX -0.01615 -0.00108 0.01571 -0.00384 0.00195 151 4YY -0.01239 -0.00876 -0.00304 0.03946 -0.00533 152 4ZZ -0.01251 -0.00870 -0.00422 -0.00491 0.00005 153 4XY 0.00175 -0.00385 0.02485 0.01036 0.00345 154 4XZ 0.00345 -0.00735 0.00169 -0.00087 0.01090 155 4YZ -0.00123 0.00245 0.00420 0.00034 0.02937 156 20 C 1S 0.00397 -0.00796 0.02476 -0.06122 -0.02475 157 2S -0.00223 0.00434 -0.04936 0.13505 0.05054 158 2PX -0.01683 0.04146 -0.05167 0.14882 0.05333 159 2PY 0.02926 -0.06931 0.12584 -0.22024 -0.13584 160 2PZ 0.01440 -0.03427 0.05260 -0.13649 -0.04614 161 3S 0.02845 -0.07199 -0.02775 0.09670 0.03537 162 3PX 0.00403 -0.00868 -0.00622 0.05415 0.03973 163 3PY 0.00280 -0.00238 0.04853 -0.01077 -0.07168 164 3PZ -0.00200 0.00447 0.04812 -0.04743 0.04321 165 4XX 0.00273 -0.00595 0.02191 0.00162 0.00872 166 4YY -0.00629 0.01486 -0.01478 -0.00439 0.01700 167 4ZZ 0.00219 -0.00423 -0.00502 -0.00040 -0.02862 168 4XY 0.00412 -0.00965 -0.00608 -0.02050 -0.01822 169 4XZ 0.00157 -0.00387 0.00065 -0.01207 0.00484 170 4YZ -0.00482 0.01149 -0.01727 0.02127 -0.01359 171 21 H 1S 0.01143 -0.02753 0.05566 -0.01366 0.03193 172 2S 0.00765 -0.01928 0.09613 -0.03259 0.07592 173 22 H 1S 0.00811 -0.01796 -0.01594 -0.01284 -0.07974 174 2S 0.00318 -0.00567 -0.05976 -0.02728 -0.17705 175 23 O 1S 0.00092 -0.00153 0.00558 0.01197 -0.00869 176 2S -0.00153 0.00309 -0.01084 -0.03070 0.01749 177 2PX 0.00558 -0.01084 -0.02032 -0.00020 -0.01058 178 2PY -0.01197 0.03070 0.00019 0.13283 -0.00989 179 2PZ -0.00869 0.01749 -0.01059 0.00989 -0.00779 180 3S -0.01362 0.02778 -0.04091 -0.06421 0.06741 181 3PX 0.00773 -0.01672 -0.01661 0.00140 -0.02520 182 3PY -0.00532 0.01395 -0.00246 0.10449 -0.01654 183 3PZ -0.00947 0.01956 -0.01734 0.00583 -0.00023 184 4XX 0.00054 -0.00096 0.00283 -0.00315 0.00008 185 4YY 0.00035 -0.00116 -0.00043 0.00277 0.00106 186 4ZZ -0.00031 0.00083 -0.00006 -0.00089 -0.00471 187 4XY -0.00079 0.00193 0.00062 0.00382 0.00054 188 4XZ -0.00012 0.00047 -0.00110 0.00271 0.00104 189 4YZ 0.00055 -0.00122 0.00017 -0.00068 -0.00137 146 147 148 149 150 146 3S 0.78378 147 3PX -0.03873 0.23649 148 3PY -0.14331 0.03478 0.27752 149 3PZ 0.01184 0.12495 -0.04816 0.35381 150 4XX -0.00245 0.00902 -0.00150 0.00267 0.00107 151 4YY -0.01942 -0.00095 0.02494 -0.00518 -0.00028 152 4ZZ -0.01016 -0.00271 -0.00335 -0.00013 0.00000 153 4XY -0.00643 0.01494 0.00747 0.00382 0.00042 154 4XZ -0.00733 0.00178 -0.00085 0.00715 -0.00005 155 4YZ 0.00260 0.00529 -0.00054 0.01918 0.00005 156 20 C 1S 0.02192 0.00612 -0.03576 -0.00806 0.00010 157 2S -0.05771 -0.01383 0.07829 0.01750 -0.00081 158 2PX 0.02490 -0.03280 0.08425 0.01593 -0.01036 159 2PY -0.03653 0.04782 -0.13284 -0.06850 0.00286 160 2PZ -0.02564 0.01392 -0.08197 -0.04154 0.00020 161 3S -0.13646 -0.00389 0.05698 0.01002 0.00039 162 3PX -0.01805 -0.00246 0.03099 0.02006 -0.00348 163 3PY 0.00579 0.01933 -0.00149 -0.04210 0.00090 164 3PZ 0.01389 0.02756 -0.02838 0.02798 0.00083 165 4XX -0.00886 0.01435 0.00197 0.00807 0.00105 166 4YY 0.02373 -0.00803 -0.00376 0.01124 -0.00068 167 4ZZ -0.00808 -0.00571 -0.00003 -0.02075 -0.00034 168 4XY -0.00744 -0.00689 -0.01283 -0.01158 -0.00006 169 4XZ -0.00166 0.00054 -0.00731 0.00368 0.00039 170 4YZ 0.01039 -0.01080 0.01380 -0.01136 -0.00035 171 21 H 1S -0.04430 0.04535 -0.00455 0.03211 0.00710 172 2S -0.01807 0.06925 -0.01535 0.06620 0.00693 173 22 H 1S -0.04363 -0.02002 -0.00880 -0.06952 -0.00187 174 2S -0.02099 -0.05547 -0.01755 -0.13408 -0.00334 175 23 O 1S -0.01362 0.00773 0.00532 -0.00947 0.00054 176 2S 0.02778 -0.01672 -0.01395 0.01956 -0.00096 177 2PX -0.04090 -0.01660 0.00245 -0.01733 0.00282 178 2PY 0.06421 -0.00140 0.10449 -0.00583 0.00315 179 2PZ 0.06742 -0.02520 0.01654 -0.00023 0.00008 180 3S 0.08982 -0.03337 -0.03351 0.05601 -0.00189 181 3PX -0.03337 -0.01504 0.00365 -0.02224 0.00161 182 3PY 0.03351 -0.00365 0.07945 -0.01081 0.00163 183 3PZ 0.05602 -0.02224 0.01081 0.00334 0.00041 184 4XX -0.00189 0.00162 -0.00163 0.00041 0.00042 185 4YY -0.00573 0.00042 0.00040 0.00014 -0.00027 186 4ZZ 0.00123 -0.00051 -0.00025 -0.00356 0.00004 187 4XY 0.00248 0.00099 0.00289 0.00072 0.00010 188 4XZ 0.00043 -0.00062 0.00170 0.00058 -0.00005 189 4YZ -0.00219 0.00076 -0.00080 -0.00068 0.00001 151 152 153 154 155 151 4YY 0.00280 152 4ZZ -0.00007 0.00072 153 4XY 0.00039 -0.00028 0.00151 154 4XZ 0.00002 -0.00002 0.00010 0.00050 155 4YZ -0.00003 0.00006 0.00002 0.00036 0.00134 156 20 C 1S -0.00706 0.00004 0.00292 0.00128 -0.00380 157 2S 0.01317 0.00007 -0.00544 -0.00175 0.00696 158 2PX 0.01109 0.00089 0.00404 0.00244 0.00546 159 2PY -0.00937 0.00023 0.00154 0.00103 -0.00606 160 2PZ -0.01012 0.00802 0.00329 -0.00251 0.00245 161 3S 0.00980 0.00231 -0.00419 -0.00071 0.00532 162 3PX 0.00390 0.00081 0.00190 0.00161 0.00270 163 3PY -0.00041 -0.00110 0.00180 -0.00024 -0.00271 164 3PZ -0.00373 0.00171 0.00215 -0.00052 0.00321 165 4XX 0.00000 -0.00049 0.00070 0.00013 0.00005 166 4YY -0.00038 -0.00031 -0.00053 0.00029 0.00058 167 4ZZ 0.00008 0.00065 0.00004 -0.00047 -0.00085 168 4XY -0.00072 0.00021 -0.00056 0.00002 -0.00077 169 4XZ -0.00090 0.00026 -0.00029 0.00001 0.00019 170 4YZ 0.00098 -0.00029 -0.00034 -0.00044 -0.00037 171 21 H 1S -0.00036 -0.00234 -0.00250 -0.00100 0.00019 172 2S -0.00289 -0.00295 0.00064 0.00035 0.00096 173 22 H 1S 0.00043 0.00544 -0.00027 -0.00288 0.00141 174 2S -0.00099 0.00539 -0.00093 -0.00340 -0.00385 175 23 O 1S 0.00035 -0.00031 0.00079 -0.00012 -0.00055 176 2S -0.00116 0.00083 -0.00193 0.00047 0.00122 177 2PX -0.00043 -0.00006 -0.00062 -0.00110 -0.00017 178 2PY -0.00277 0.00089 0.00382 -0.00271 -0.00069 179 2PZ 0.00106 -0.00471 -0.00053 0.00104 0.00137 180 3S -0.00573 0.00123 -0.00248 0.00043 0.00219 181 3PX 0.00042 -0.00051 -0.00099 -0.00062 -0.00076 182 3PY -0.00040 0.00025 0.00289 -0.00170 -0.00080 183 3PZ 0.00014 -0.00356 -0.00072 0.00058 0.00068 184 4XX -0.00027 0.00004 -0.00010 -0.00005 -0.00001 185 4YY 0.00085 -0.00017 -0.00011 0.00013 0.00013 186 4ZZ -0.00017 0.00012 -0.00004 -0.00007 -0.00005 187 4XY 0.00011 0.00004 -0.00025 -0.00004 0.00014 188 4XZ 0.00013 -0.00007 0.00004 0.00003 0.00003 189 4YZ -0.00013 0.00005 0.00014 -0.00003 -0.00031 156 157 158 159 160 156 20 C 1S 2.04971 157 2S -0.06450 0.34149 158 2PX 0.01452 -0.02656 0.42251 159 2PY 0.00000 0.00000 0.00000 0.29843 160 2PZ -0.01341 0.01986 0.04011 0.00000 0.42351 161 3S -0.14868 0.25560 -0.04051 0.00000 0.05642 162 3PX 0.00767 -0.01790 0.15682 0.00000 0.01731 163 3PY 0.00000 0.00000 0.00000 0.07138 0.00000 164 3PZ -0.01396 0.02515 0.00694 0.00000 0.13636 165 4XX -0.01769 0.00025 -0.02255 0.00000 -0.01145 166 4YY -0.01315 -0.01012 0.01680 0.00000 -0.01523 167 4ZZ -0.01728 -0.00125 0.00690 0.00000 0.02541 168 4XY 0.00000 0.00000 0.00000 0.02215 0.00000 169 4XZ -0.00058 0.00096 -0.01426 0.00000 0.00806 170 4YZ 0.00000 0.00000 0.00000 -0.01930 0.00000 171 21 H 1S -0.05954 0.12477 -0.26655 0.00000 -0.08215 172 2S -0.01408 0.03989 -0.21442 0.00000 -0.08824 173 22 H 1S -0.05886 0.11958 0.05211 0.00000 0.27020 174 2S -0.00970 0.02954 0.06721 0.00000 0.23479 175 23 O 1S 0.00397 -0.00223 -0.01683 -0.02926 0.01440 176 2S -0.00796 0.00434 0.04146 0.06931 -0.03427 177 2PX 0.02476 -0.04936 -0.05166 -0.12584 0.05260 178 2PY 0.06122 -0.13505 -0.14882 -0.22025 0.13649 179 2PZ -0.02475 0.05054 0.05332 0.13584 -0.04614 180 3S 0.02192 -0.05771 0.02490 0.03653 -0.02563 181 3PX 0.00612 -0.01383 -0.03280 -0.04782 0.01391 182 3PY 0.03576 -0.07829 -0.08425 -0.13285 0.08196 183 3PZ -0.00806 0.01750 0.01593 0.06851 -0.04154 184 4XX 0.00010 -0.00081 -0.01036 -0.00286 0.00020 185 4YY -0.00706 0.01317 0.01109 0.00937 -0.01012 186 4ZZ 0.00004 0.00007 0.00089 -0.00023 0.00802 187 4XY -0.00292 0.00544 -0.00404 0.00154 -0.00329 188 4XZ 0.00128 -0.00175 0.00244 -0.00103 -0.00251 189 4YZ 0.00380 -0.00696 -0.00546 -0.00606 -0.00245 161 162 163 164 165 161 3S 0.22657 162 3PX -0.01251 0.06343 163 3PY 0.00000 0.00000 0.02919 164 3PZ 0.02739 0.00435 0.00000 0.05832 165 4XX 0.00190 -0.00712 0.00000 -0.00038 0.00328 166 4YY -0.01228 0.00573 0.00000 -0.00375 -0.00122 167 4ZZ 0.00273 0.00141 0.00000 0.00350 -0.00162 168 4XY 0.00000 0.00000 0.00413 0.00000 0.00000 169 4XZ 0.00341 -0.00450 0.00000 0.00331 0.00045 170 4YZ 0.00000 0.00000 -0.00171 0.00000 0.00000 171 21 H 1S 0.10272 -0.09788 0.00000 -0.00726 0.01981 172 2S 0.03295 -0.07333 0.00000 -0.00386 0.02034 173 22 H 1S 0.11441 0.01396 0.00000 0.07960 -0.01145 174 2S 0.03769 0.01489 0.00000 0.04599 -0.01642 175 23 O 1S 0.02845 0.00403 -0.00280 -0.00200 0.00273 176 2S -0.07199 -0.00868 0.00238 0.00447 -0.00595 177 2PX -0.02774 -0.00622 -0.04853 0.04811 0.02191 178 2PY -0.09670 -0.05416 -0.01078 0.04743 -0.00162 179 2PZ 0.03537 0.03972 0.07168 0.04321 0.00872 180 3S -0.13646 -0.01805 -0.00579 0.01389 -0.00886 181 3PX -0.00389 -0.00246 -0.01933 0.02756 0.01435 182 3PY -0.05698 -0.03099 -0.00149 0.02839 -0.00197 183 3PZ 0.01003 0.02006 0.04210 0.02798 0.00807 184 4XX 0.00039 -0.00348 -0.00090 0.00083 0.00105 185 4YY 0.00981 0.00390 0.00041 -0.00373 0.00000 186 4ZZ 0.00231 0.00081 0.00110 0.00171 -0.00048 187 4XY 0.00419 -0.00190 0.00180 -0.00215 -0.00070 188 4XZ -0.00071 0.00161 0.00024 -0.00052 0.00013 189 4YZ -0.00532 -0.00270 -0.00271 -0.00321 -0.00005 166 167 168 169 170 166 4YY 0.00365 167 4ZZ -0.00163 0.00373 168 4XY 0.00000 0.00000 0.00265 169 4XZ -0.00044 -0.00020 0.00000 0.00101 170 4YZ 0.00000 0.00000 -0.00092 0.00000 0.00290 171 21 H 1S -0.01192 -0.01129 0.00000 0.00774 0.00000 172 2S -0.00681 -0.01479 0.00000 0.00641 0.00000 173 22 H 1S -0.01334 0.02158 0.00000 0.00266 0.00000 174 2S -0.01078 0.02668 0.00000 0.00001 0.00000 175 23 O 1S -0.00629 0.00219 -0.00412 0.00157 0.00482 176 2S 0.01486 -0.00423 0.00965 -0.00387 -0.01149 177 2PX -0.01478 -0.00502 0.00608 0.00065 0.01727 178 2PY 0.00439 0.00040 -0.02051 0.01207 0.02127 179 2PZ 0.01700 -0.02862 0.01822 0.00484 0.01360 180 3S 0.02373 -0.00808 0.00744 -0.00166 -0.01039 181 3PX -0.00803 -0.00570 0.00689 0.00054 0.01080 182 3PY 0.00376 0.00003 -0.01283 0.00731 0.01380 183 3PZ 0.01124 -0.02075 0.01158 0.00368 0.01136 184 4XX -0.00068 -0.00034 0.00006 0.00039 0.00035 185 4YY -0.00038 0.00008 0.00072 -0.00090 -0.00098 186 4ZZ -0.00031 0.00065 -0.00021 0.00026 0.00029 187 4XY 0.00053 -0.00004 -0.00056 0.00029 -0.00034 188 4XZ 0.00029 -0.00047 -0.00002 0.00001 0.00044 189 4YZ -0.00058 0.00085 -0.00077 -0.00019 -0.00037 171 172 173 174 175 171 21 H 1S 0.22416 172 2S 0.17528 0.16293 173 22 H 1S -0.04248 -0.08077 0.22505 174 2S -0.09127 -0.12064 0.19519 0.21976 175 23 O 1S 0.01143 0.00765 0.00811 0.00318 2.07574 176 2S -0.02753 -0.01928 -0.01796 -0.00567 -0.17677 177 2PX 0.05566 0.09613 -0.01594 -0.05976 0.01560 178 2PY 0.01366 0.03260 0.01284 0.02728 -0.03787 179 2PZ 0.03193 0.07592 -0.07974 -0.17705 0.00175 180 3S -0.04430 -0.01807 -0.04363 -0.02099 -0.25001 181 3PX 0.04535 0.06925 -0.02002 -0.05547 0.00886 182 3PY 0.00456 0.01535 0.00880 0.01754 -0.02529 183 3PZ 0.03211 0.06620 -0.06952 -0.13408 0.00159 184 4XX 0.00710 0.00693 -0.00187 -0.00334 -0.01615 185 4YY -0.00036 -0.00289 0.00043 -0.00099 -0.01239 186 4ZZ -0.00234 -0.00295 0.00544 0.00539 -0.01251 187 4XY 0.00250 -0.00064 0.00027 0.00093 -0.00175 188 4XZ -0.00100 0.00035 -0.00288 -0.00340 0.00345 189 4YZ -0.00019 -0.00096 -0.00141 0.00385 0.00123 176 177 178 179 180 176 2S 0.49703 177 2PX -0.03435 0.60698 178 2PY 0.06833 -0.02638 0.66108 179 2PZ -0.00977 0.12482 0.05398 0.76270 180 3S 0.59904 -0.06672 0.22071 0.01537 0.78378 181 3PX -0.01915 0.36986 -0.03457 0.14691 -0.03874 182 3PY 0.04614 -0.04173 0.42579 0.05521 0.14331 183 3PZ -0.00857 0.12906 0.05701 0.51416 0.01184 184 4XX -0.00108 0.01571 0.00384 0.00195 -0.00245 185 4YY -0.00876 -0.00304 -0.03946 -0.00533 -0.01942 186 4ZZ -0.00870 -0.00422 0.00491 0.00005 -0.01016 187 4XY 0.00385 -0.02485 0.01036 -0.00345 0.00643 188 4XZ -0.00735 0.00169 0.00087 0.01090 -0.00733 189 4YZ -0.00245 -0.00420 0.00034 -0.02937 -0.00260 181 182 183 184 185 181 3PX 0.23649 182 3PY -0.03479 0.27752 183 3PZ 0.12494 0.04817 0.35381 184 4XX 0.00902 0.00150 0.00267 0.00107 185 4YY -0.00095 -0.02494 -0.00518 -0.00028 0.00280 186 4ZZ -0.00271 0.00335 -0.00013 0.00000 -0.00007 187 4XY -0.01493 0.00747 -0.00382 -0.00042 -0.00039 188 4XZ 0.00178 0.00085 0.00715 -0.00005 0.00002 189 4YZ -0.00529 -0.00054 -0.01918 -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 2.05302 2 2S -0.01117 0.30961 3 2PX 0.00000 0.00000 0.38956 4 2PY 0.00000 0.00000 0.00000 0.41078 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38512 6 3S -0.04060 0.24167 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09082 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09050 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09718 10 4XX -0.00109 -0.00495 0.00000 0.00000 0.00000 11 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 12 4ZZ -0.00108 -0.00492 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 18 2PX 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 19 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 20 2PZ 0.00000 -0.00002 -0.00004 -0.00002 0.00000 21 3S -0.00002 -0.00116 -0.00075 -0.00358 0.00056 22 3PX 0.00000 -0.00030 -0.00002 -0.00022 -0.00024 23 3PY 0.00006 -0.00205 -0.00145 -0.00400 -0.00028 24 3PZ -0.00001 -0.00028 -0.00020 -0.00019 -0.00022 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 31 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00008 0.00010 0.00014 0.00014 33 4 C 1S 0.00000 -0.00014 -0.00074 -0.00013 -0.00026 34 2S -0.00015 0.00361 0.01636 0.00259 0.00620 35 2PX -0.00062 0.01282 0.02418 0.00724 0.01616 36 2PY -0.00012 0.00261 0.00848 -0.00075 0.00307 37 2PZ -0.00033 0.00689 0.01975 0.00302 0.00168 38 3S 0.00087 0.00421 0.02068 0.00535 0.00282 39 3PX 0.00004 0.00380 0.00413 0.00360 0.01039 40 3PY -0.00021 0.00123 0.00516 0.00112 0.00267 41 3PZ -0.00008 0.00596 0.01143 0.00177 -0.00111 42 4XX -0.00004 0.00097 -0.00051 0.00050 0.00128 43 4YY 0.00000 -0.00020 -0.00036 -0.00001 -0.00014 44 4ZZ 0.00000 -0.00012 -0.00010 0.00005 -0.00030 45 4XY -0.00002 0.00041 0.00056 0.00013 0.00038 46 4XZ -0.00005 0.00104 0.00161 0.00044 0.00002 47 4YZ -0.00001 0.00016 0.00028 0.00006 0.00002 48 5 H 1S 0.00000 -0.00015 -0.00022 0.00000 -0.00042 49 2S 0.00021 -0.00278 -0.00302 -0.00001 -0.00676 50 6 H 1S -0.00180 0.02859 0.00005 0.09912 0.00004 51 2S -0.00126 0.01167 0.00006 0.06378 0.00006 52 7 C 1S 0.00000 -0.00012 0.00000 -0.00013 -0.00091 53 2S -0.00013 0.00326 0.00011 0.00256 0.01933 54 2PX 0.00000 0.00007 0.00050 0.00004 0.00035 55 2PY -0.00010 0.00236 0.00006 -0.00070 0.00991 56 2PZ -0.00094 0.02109 0.00036 0.00986 0.05980 57 3S 0.00063 0.00252 0.00023 0.00561 0.02730 58 3PX 0.00000 0.00004 0.00120 0.00002 0.00026 59 3PY -0.00022 0.00198 0.00009 0.00006 0.00641 60 3PZ -0.00064 0.01612 0.00000 0.00566 0.02755 61 4XX 0.00000 -0.00023 0.00000 -0.00003 -0.00056 62 4YY 0.00000 -0.00017 0.00000 -0.00001 -0.00042 63 4ZZ -0.00007 0.00193 0.00005 0.00092 0.00137 64 4XY 0.00000 0.00000 0.00005 0.00000 0.00001 65 4XZ 0.00000 0.00002 0.00099 0.00001 0.00003 66 4YZ -0.00003 0.00061 0.00001 0.00016 0.00121 67 8 H 1S 0.00000 -0.00013 -0.00011 0.00000 -0.00036 68 2S 0.00016 -0.00282 -0.00274 -0.00003 -0.00481 69 9 H 1S 0.00000 -0.00014 -0.00007 0.00000 -0.00041 70 2S 0.00014 -0.00251 -0.00117 -0.00002 -0.00596 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00003 0.00000 -0.00009 -0.00005 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 -0.00012 0.00000 -0.00029 -0.00022 75 2PZ 0.00000 -0.00006 0.00000 -0.00006 -0.00007 76 3S -0.00001 -0.00067 -0.00002 -0.00320 -0.00056 77 3PX 0.00000 0.00000 -0.00022 -0.00001 0.00000 78 3PY 0.00007 -0.00183 -0.00001 -0.00407 -0.00221 79 3PZ 0.00000 -0.00081 0.00000 -0.00057 -0.00049 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00001 0.00000 0.00003 0.00004 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00008 0.00006 0.00012 0.00012 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00009 0.00001 0.00014 0.00016 90 13 C 1S 0.00000 -0.00017 -0.00095 -0.00024 -0.00025 91 2S -0.00020 0.00481 0.01895 0.00436 0.00528 92 2PX -0.00083 0.01582 0.02892 0.01089 0.01434 93 2PY -0.00023 0.00478 0.01400 -0.00065 0.00375 94 2PZ -0.00023 0.00444 0.01445 0.00306 -0.00014 95 3S 0.00107 0.00018 0.02071 0.00898 0.00235 96 3PX 0.00027 0.00758 0.00592 0.00541 0.00421 97 3PY -0.00026 0.00108 0.01066 0.00085 0.00323 98 3PZ 0.00006 0.00220 0.00631 0.00156 -0.00022 99 4XX -0.00004 0.00104 -0.00047 0.00092 0.00088 100 4YY 0.00000 -0.00025 -0.00043 -0.00010 -0.00012 101 4ZZ 0.00000 -0.00002 -0.00003 0.00001 -0.00009 102 4XY -0.00005 0.00073 0.00092 0.00001 0.00058 103 4XZ -0.00003 0.00058 0.00070 0.00047 0.00000 104 4YZ -0.00001 0.00020 0.00056 0.00000 0.00000 105 14 H 1S 0.00000 -0.00009 -0.00038 0.00000 -0.00010 106 2S 0.00015 -0.00190 -0.00682 0.00001 -0.00198 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00005 0.00000 -0.00013 0.00000 109 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 110 2PY 0.00000 -0.00013 0.00000 -0.00027 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 112 3S 0.00012 -0.00075 0.00000 -0.00063 0.00000 113 3PX 0.00000 0.00000 -0.00078 0.00000 0.00000 114 3PY 0.00017 -0.00016 0.00000 0.00301 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00003 0.00000 0.00008 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00009 -0.00015 -0.00023 -0.00004 126 2PX 0.00000 -0.00007 -0.00002 -0.00007 -0.00008 127 2PY 0.00000 -0.00026 -0.00033 -0.00048 -0.00008 128 2PZ 0.00000 -0.00002 -0.00007 -0.00002 -0.00001 129 3S -0.00002 -0.00152 0.00038 -0.00555 0.00026 130 3PX -0.00006 -0.00045 0.00031 -0.00073 -0.00012 131 3PY 0.00003 -0.00223 0.00004 -0.00461 0.00056 132 3PZ -0.00002 -0.00016 -0.00021 -0.00017 -0.00094 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00001 0.00003 0.00003 0.00001 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00002 0.00005 0.00006 0.00002 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00001 0.00002 0.00002 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00009 0.00025 0.00017 0.00008 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 143 2PX 0.00000 -0.00003 -0.00020 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3S 0.00001 -0.00047 -0.00202 0.00000 0.00006 147 3PX 0.00005 -0.00163 -0.00558 -0.00006 -0.00004 148 3PY 0.00000 -0.00003 -0.00005 -0.00006 -0.00001 149 3PZ 0.00001 -0.00012 -0.00042 -0.00001 0.00031 150 4XX 0.00000 0.00001 0.00009 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00003 0.00015 0.00002 0.00000 162 3PX 0.00000 0.00002 0.00006 0.00000 -0.00001 163 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 164 3PZ 0.00000 0.00001 0.00005 0.00001 0.00003 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 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 6 7 8 9 10 6 3S 0.37838 7 3PX 0.00000 0.07328 8 3PY 0.00000 0.00000 0.08221 9 3PZ 0.00000 0.00000 0.00000 0.08420 10 4XX -0.00405 0.00000 0.00000 0.00000 0.00139 11 4YY 0.00227 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00481 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00003 0.00003 0.00002 0.00000 17 2S -0.00068 -0.00073 -0.00102 -0.00035 0.00000 18 2PX 0.00020 -0.00013 0.00095 -0.00020 0.00000 19 2PY -0.00193 -0.00168 -0.00096 -0.00144 -0.00001 20 2PZ -0.00034 -0.00070 0.00041 0.00001 0.00000 21 3S -0.00200 -0.00096 -0.00490 0.00077 0.00004 22 3PX -0.00126 0.00002 -0.00048 -0.00077 -0.00002 23 3PY -0.00616 -0.00213 -0.00342 -0.00194 -0.00024 24 3PZ -0.00078 -0.00106 0.00039 -0.00087 0.00004 25 4XX -0.00003 0.00002 0.00004 0.00003 0.00000 26 4YY 0.00001 -0.00007 0.00002 -0.00004 0.00000 27 4ZZ 0.00003 0.00005 -0.00004 0.00002 0.00000 28 4XY 0.00005 0.00003 0.00009 0.00003 0.00000 29 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 30 4YZ 0.00006 0.00007 0.00005 -0.00002 0.00000 31 3 H 1S 0.00007 0.00011 -0.00004 0.00008 0.00000 32 2S 0.00085 0.00083 0.00003 0.00088 0.00001 33 4 C 1S 0.00029 -0.00043 -0.00011 -0.00048 -0.00003 34 2S 0.00342 0.01007 0.00253 0.00592 0.00088 35 2PX 0.01643 0.00618 0.00450 0.00983 -0.00013 36 2PY 0.00295 0.00562 -0.00121 0.00324 0.00044 37 2PZ 0.01301 0.01121 0.00284 -0.00312 0.00081 38 3S -0.01248 0.00918 0.00187 0.00082 0.00149 39 3PX -0.00511 -0.00099 0.00088 0.00592 0.00040 40 3PY 0.00221 0.00480 -0.00090 0.00306 0.00032 41 3PZ 0.00689 0.00748 0.00096 -0.00239 0.00057 42 4XX 0.00407 -0.00026 0.00099 0.00150 0.00004 43 4YY -0.00077 -0.00034 -0.00031 -0.00043 -0.00004 44 4ZZ -0.00212 -0.00017 -0.00054 -0.00073 -0.00002 45 4XY 0.00022 0.00004 0.00023 0.00014 -0.00003 46 4XZ 0.00091 0.00018 0.00020 -0.00006 -0.00008 47 4YZ 0.00011 0.00012 0.00007 0.00000 0.00000 48 5 H 1S -0.00493 -0.00206 -0.00019 -0.00281 0.00000 49 2S -0.02147 -0.00591 -0.00056 -0.01278 -0.00012 50 6 H 1S 0.04019 0.00006 0.05107 0.00004 -0.00104 51 2S 0.02262 0.00006 0.04846 0.00004 -0.00253 52 7 C 1S -0.00007 -0.00001 -0.00035 -0.00113 0.00000 53 2S 0.00229 0.00005 0.00281 0.01501 -0.00024 54 2PX -0.00007 0.00285 -0.00002 0.00034 0.00000 55 2PY 0.00181 0.00004 -0.00164 0.00727 -0.00002 56 2PZ 0.02078 0.00013 0.00296 0.02281 -0.00062 57 3S -0.01106 0.00011 0.00337 0.02165 -0.00091 58 3PX -0.00018 0.00375 -0.00002 0.00031 -0.00001 59 3PY 0.00260 0.00007 -0.00248 0.00545 -0.00019 60 3PZ -0.00023 -0.00008 -0.00065 0.00966 -0.00112 61 4XX -0.00091 -0.00001 0.00001 -0.00106 0.00001 62 4YY -0.00036 0.00000 -0.00029 -0.00064 0.00000 63 4ZZ 0.00262 0.00002 0.00048 0.00096 -0.00001 64 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 65 4XZ 0.00001 0.00049 0.00000 0.00001 0.00000 66 4YZ 0.00026 0.00000 0.00033 0.00022 -0.00001 67 8 H 1S -0.00123 0.00007 0.00007 -0.00310 0.00001 68 2S -0.00921 -0.00259 -0.00002 -0.00718 0.00028 69 9 H 1S -0.00181 0.00006 0.00006 -0.00257 0.00000 70 2S -0.00648 -0.00098 0.00010 -0.00928 0.00016 71 10 C 1S 0.00002 0.00000 0.00007 0.00004 0.00000 72 2S -0.00027 0.00000 -0.00095 -0.00072 0.00000 73 2PX 0.00001 -0.00044 0.00000 -0.00002 0.00000 74 2PY -0.00105 -0.00002 -0.00103 -0.00264 0.00000 75 2PZ 0.00042 0.00000 0.00224 -0.00064 0.00000 76 3S -0.00149 -0.00002 -0.00686 -0.00185 -0.00008 77 3PX 0.00004 -0.00155 0.00001 -0.00004 0.00000 78 3PY -0.00296 -0.00004 -0.00365 -0.00542 -0.00007 79 3PZ 0.00124 0.00001 0.00289 -0.00067 -0.00005 80 4XX 0.00000 0.00000 -0.00007 0.00007 0.00000 81 4YY 0.00001 0.00000 0.00003 -0.00002 0.00000 82 4ZZ 0.00001 0.00000 0.00011 -0.00003 0.00000 83 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00005 0.00000 0.00004 0.00012 0.00000 86 11 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 87 2S 0.00020 0.00001 -0.00016 0.00105 0.00001 88 12 H 1S 0.00001 -0.00003 -0.00008 0.00013 0.00000 89 2S 0.00036 -0.00009 -0.00001 0.00093 0.00000 90 13 C 1S -0.00033 -0.00109 -0.00053 -0.00028 -0.00005 91 2S 0.00593 0.01266 0.00510 0.00354 0.00114 92 2PX 0.02106 0.00601 0.00617 0.00645 -0.00054 93 2PY 0.00301 0.00895 -0.00112 0.00235 0.00084 94 2PZ 0.00578 0.00773 0.00172 -0.00121 0.00100 95 3S -0.02555 0.01244 0.00422 -0.00179 0.00198 96 3PX 0.00346 -0.00137 0.00199 0.00111 -0.00064 97 3PY -0.00083 0.00771 0.00106 0.00222 0.00057 98 3PZ 0.00154 0.00453 0.00072 -0.00110 0.00125 99 4XX 0.00165 -0.00021 0.00058 0.00069 0.00005 100 4YY -0.00058 -0.00057 -0.00044 -0.00018 -0.00004 101 4ZZ -0.00022 0.00029 -0.00014 -0.00034 -0.00004 102 4XY 0.00052 0.00011 0.00004 0.00015 -0.00001 103 4XZ 0.00021 0.00006 0.00007 0.00013 0.00002 104 4YZ 0.00010 0.00014 0.00004 0.00005 -0.00007 105 14 H 1S -0.00267 -0.00306 -0.00001 -0.00071 0.00003 106 2S -0.00980 -0.01162 -0.00001 -0.00320 0.00022 107 15 C 1S 0.00012 0.00000 0.00017 0.00000 0.00000 108 2S -0.00075 0.00000 -0.00016 0.00000 0.00000 109 2PX 0.00000 -0.00078 0.00000 0.00000 0.00000 110 2PY -0.00063 0.00000 0.00301 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 112 3S -0.00207 0.00000 0.00293 0.00000 -0.00003 113 3PX 0.00000 -0.00264 0.00000 0.00000 0.00000 114 3PY 0.00293 0.00000 0.01072 0.00000 -0.00008 115 3PZ 0.00000 0.00000 0.00000 -0.00153 0.00000 116 4XX -0.00003 0.00000 -0.00008 0.00000 0.00000 117 4YY 0.00001 0.00000 -0.00007 0.00000 0.00000 118 4ZZ -0.00001 0.00000 -0.00005 0.00000 0.00000 119 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 122 16 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 123 2S 0.00020 0.00000 -0.00026 0.00000 0.00000 124 17 C 1S 0.00002 0.00009 0.00005 0.00003 0.00000 125 2S -0.00078 -0.00144 -0.00124 -0.00045 0.00000 126 2PX -0.00164 -0.00024 -0.00059 -0.00075 -0.00001 127 2PY -0.00121 -0.00306 0.00013 -0.00075 -0.00001 128 2PZ -0.00008 -0.00047 0.00033 -0.00044 0.00002 129 3S -0.00352 0.00070 -0.00969 0.00009 -0.00009 130 3PX -0.00314 -0.00010 -0.00180 -0.00083 -0.00014 131 3PY -0.00119 -0.00149 -0.00162 0.00062 -0.00010 132 3PZ 0.00052 -0.00040 0.00067 -0.00312 0.00024 133 4XX 0.00001 0.00007 0.00003 0.00002 0.00000 134 4YY 0.00006 0.00005 0.00008 0.00001 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 136 4XY 0.00017 0.00006 0.00015 0.00006 0.00000 137 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 138 4YZ 0.00005 0.00007 0.00004 -0.00002 0.00000 139 18 H 1S 0.00008 0.00015 0.00004 0.00004 0.00000 140 2S 0.00125 0.00184 0.00093 0.00059 0.00001 141 19 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 142 2S 0.00037 0.00047 0.00010 -0.00006 0.00000 143 2PX -0.00311 -0.00311 -0.00023 -0.00019 0.00002 144 2PY -0.00008 0.00014 -0.00009 -0.00001 0.00000 145 2PZ -0.00049 -0.00014 -0.00004 0.00064 0.00000 146 3S 0.00023 -0.00002 0.00035 -0.00020 0.00004 147 3PX -0.01733 -0.01125 -0.00090 -0.00063 0.00061 148 3PY -0.00038 0.00047 -0.00037 -0.00006 -0.00001 149 3PZ -0.00263 -0.00074 -0.00016 0.00380 0.00002 150 4XX -0.00007 0.00039 0.00000 0.00001 0.00001 151 4YY 0.00012 -0.00014 0.00000 0.00002 0.00000 152 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 153 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 154 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 155 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00003 0.00003 -0.00002 -0.00001 0.00000 158 2PX 0.00014 0.00000 0.00001 -0.00005 0.00000 159 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 160 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 161 3S 0.00023 0.00050 -0.00004 -0.00006 0.00000 162 3PX -0.00006 -0.00005 -0.00031 -0.00012 -0.00001 163 3PY -0.00046 0.00022 0.00000 0.00002 -0.00001 164 3PZ 0.00019 0.00018 0.00007 0.00035 0.00000 165 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 166 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 168 4XY -0.00001 -0.00002 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00021 -0.00012 -0.00009 0.00000 0.00000 173 22 H 1S 0.00006 0.00000 0.00005 -0.00002 0.00000 174 2S 0.00180 0.00033 0.00087 -0.00049 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 -0.00017 0.00021 -0.00052 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 11 12 13 14 15 11 4YY 0.00185 12 4ZZ -0.00024 0.00144 13 4XY 0.00000 0.00000 0.00068 14 4XZ 0.00000 0.00000 0.00000 0.00116 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00001 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00029 -0.00015 0.00004 0.00000 0.00003 22 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 23 3PY 0.00047 -0.00007 0.00011 -0.00002 0.00005 24 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00002 0.00001 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 34 2S -0.00021 -0.00001 0.00044 0.00112 0.00018 35 2PX -0.00042 -0.00012 0.00050 0.00113 0.00036 36 2PY -0.00001 0.00014 0.00011 0.00050 0.00005 37 2PZ -0.00005 -0.00024 0.00050 0.00007 0.00005 38 3S -0.00105 0.00022 0.00026 0.00070 0.00007 39 3PX -0.00080 0.00014 0.00004 0.00011 0.00011 40 3PY -0.00017 -0.00001 0.00013 0.00016 0.00004 41 3PZ -0.00021 -0.00039 0.00013 -0.00004 0.00000 42 4XX -0.00002 -0.00006 -0.00003 -0.00008 0.00002 43 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 44 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 45 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 46 4XZ -0.00001 0.00000 0.00005 0.00004 0.00000 47 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 48 5 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 49 2S -0.00018 0.00070 -0.00001 0.00002 -0.00001 50 6 H 1S 0.00772 -0.00109 0.00001 0.00000 0.00001 51 2S 0.00694 -0.00278 0.00000 0.00000 0.00000 52 7 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00003 53 2S -0.00022 0.00203 0.00000 0.00002 0.00057 54 2PX 0.00000 0.00004 0.00004 0.00103 0.00001 55 2PY -0.00001 0.00101 0.00000 0.00001 0.00017 56 2PZ -0.00029 0.00094 0.00001 0.00003 0.00131 57 3S -0.00125 0.00358 0.00000 0.00002 0.00036 58 3PX 0.00000 0.00002 0.00004 0.00068 0.00000 59 3PY -0.00023 0.00076 0.00000 0.00000 0.00022 60 3PZ -0.00073 0.00106 0.00000 0.00001 0.00026 61 4XX 0.00000 0.00001 0.00000 0.00000 -0.00002 62 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 63 4ZZ -0.00006 0.00001 0.00000 0.00000 -0.00001 64 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 65 4XZ 0.00000 -0.00001 0.00002 -0.00013 0.00000 66 4YZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 67 8 H 1S 0.00000 0.00004 0.00000 0.00006 0.00000 68 2S -0.00011 0.00000 0.00000 0.00027 -0.00002 69 9 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 70 2S -0.00015 0.00020 0.00000 0.00022 -0.00002 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00001 0.00000 0.00000 0.00000 0.00001 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00005 -0.00001 0.00000 0.00000 0.00006 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 3S 0.00026 -0.00003 0.00000 0.00000 0.00007 77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00052 -0.00031 0.00000 0.00000 0.00019 79 3PZ 0.00001 0.00003 0.00000 0.00000 0.00002 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 90 13 C 1S 0.00000 0.00000 -0.00004 -0.00005 -0.00001 91 2S -0.00021 -0.00019 0.00077 0.00086 0.00023 92 2PX -0.00021 -0.00012 0.00091 0.00108 0.00059 93 2PY -0.00009 0.00002 0.00001 0.00053 0.00000 94 2PZ -0.00006 -0.00010 0.00056 0.00000 0.00000 95 3S -0.00141 0.00029 0.00036 0.00046 0.00009 96 3PX -0.00051 0.00068 0.00007 0.00014 0.00011 97 3PY -0.00017 -0.00019 -0.00002 0.00018 -0.00002 98 3PZ -0.00015 -0.00063 0.00012 0.00021 0.00004 99 4XX -0.00008 0.00000 -0.00005 -0.00001 0.00001 100 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 101 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 102 4XY 0.00000 -0.00006 0.00000 0.00000 0.00000 103 4XZ -0.00004 0.00000 0.00002 0.00001 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 106 2S -0.00021 0.00020 0.00000 -0.00005 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 114 3PY -0.00007 -0.00005 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00002 0.00000 0.00001 0.00000 0.00000 126 2PX 0.00002 0.00001 0.00000 0.00001 0.00001 127 2PY 0.00008 -0.00001 0.00008 0.00000 0.00002 128 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 129 3S 0.00042 -0.00008 0.00007 0.00000 0.00003 130 3PX 0.00006 0.00017 0.00001 0.00001 0.00003 131 3PY 0.00051 -0.00018 0.00011 0.00001 0.00003 132 3PZ 0.00001 -0.00012 0.00003 0.00005 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 147 3PX -0.00004 -0.00003 -0.00002 -0.00003 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 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 2.05238 17 2S -0.01288 0.32845 18 2PX 0.00000 0.00000 0.33721 19 2PY 0.00000 0.00000 0.00000 0.40986 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.41111 21 3S -0.03565 0.23200 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.05926 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09448 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08799 25 4XX -0.00108 -0.00526 0.00000 0.00000 0.00000 26 4YY -0.00115 -0.00445 0.00000 0.00000 0.00000 27 4ZZ -0.00131 -0.00082 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 H 1S -0.00188 0.03136 -0.00004 0.01479 0.08603 32 2S -0.00117 0.01371 -0.00013 0.00934 0.05350 33 4 C 1S 0.00000 -0.00015 0.00000 -0.00107 0.00000 34 2S -0.00015 0.00383 0.00000 0.02318 0.00000 35 2PX 0.00000 0.00000 0.00168 0.00000 0.00000 36 2PY -0.00107 0.02318 0.00000 0.08377 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00045 38 3S 0.00065 0.00393 0.00000 0.02972 0.00000 39 3PX 0.00000 0.00000 0.00264 0.00000 0.00000 40 3PY -0.00047 0.01326 0.00000 0.03162 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00312 42 4XX 0.00000 -0.00031 0.00000 -0.00104 0.00000 43 4YY -0.00012 0.00294 0.00000 0.00392 0.00000 44 4ZZ 0.00000 -0.00027 0.00000 -0.00070 0.00000 45 4XY 0.00000 0.00000 0.00074 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 48 5 H 1S 0.00000 -0.00012 0.00000 -0.00035 -0.00011 49 2S 0.00014 -0.00213 0.00001 -0.00507 -0.00153 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00007 0.00002 0.00035 0.00002 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 56 2PZ 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 57 3S 0.00001 -0.00038 -0.00029 -0.00028 -0.00036 58 3PX 0.00000 -0.00005 0.00000 0.00000 -0.00009 59 3PY 0.00000 -0.00004 -0.00012 0.00005 -0.00031 60 3PZ 0.00002 -0.00028 -0.00023 -0.00039 -0.00012 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00007 0.00001 0.00000 0.00008 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00003 -0.00004 0.00000 -0.00013 73 2PX 0.00000 -0.00004 -0.00002 0.00000 -0.00008 74 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 75 2PZ 0.00000 -0.00013 -0.00019 0.00000 -0.00035 76 3S 0.00002 -0.00047 -0.00065 0.00000 -0.00211 77 3PX 0.00005 -0.00040 -0.00004 0.00000 0.00028 78 3PY 0.00000 0.00000 0.00000 0.00018 0.00000 79 3PZ 0.00009 -0.00174 -0.00177 0.00000 -0.00448 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00003 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00001 0.00002 0.00000 0.00005 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 87 2S 0.00001 -0.00032 -0.00003 -0.00004 -0.00110 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00010 0.00015 0.00001 0.00023 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 92 2PX 0.00000 -0.00003 -0.00007 -0.00001 0.00000 93 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 94 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 95 3S 0.00001 -0.00013 -0.00110 -0.00008 -0.00003 96 3PX 0.00003 -0.00074 -0.00189 0.00003 -0.00007 97 3PY 0.00001 -0.00020 -0.00073 0.00001 -0.00001 98 3PZ 0.00000 -0.00010 -0.00012 0.00004 0.00019 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 -0.00015 -0.00062 -0.00012 -0.00033 108 2S -0.00014 0.00361 0.01282 0.00261 0.00689 109 2PX -0.00074 0.01636 0.02418 0.00847 0.01975 110 2PY -0.00013 0.00259 0.00724 -0.00075 0.00302 111 2PZ -0.00026 0.00620 0.01616 0.00307 0.00168 112 3S 0.00029 0.00342 0.01643 0.00295 0.01301 113 3PX -0.00043 0.01007 0.00617 0.00561 0.01121 114 3PY -0.00011 0.00253 0.00450 -0.00121 0.00284 115 3PZ -0.00048 0.00592 0.00983 0.00324 -0.00312 116 4XX -0.00003 0.00088 -0.00013 0.00044 0.00081 117 4YY 0.00000 -0.00021 -0.00042 -0.00001 -0.00005 118 4ZZ 0.00000 -0.00001 -0.00012 0.00014 -0.00024 119 4XY -0.00002 0.00044 0.00050 0.00011 0.00050 120 4XZ -0.00005 0.00112 0.00113 0.00050 0.00007 121 4YZ -0.00001 0.00018 0.00036 0.00005 0.00005 122 16 H 1S 0.00000 -0.00011 -0.00021 -0.00026 -0.00003 123 2S 0.00014 -0.00200 -0.00249 -0.00462 -0.00064 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00006 -0.00019 0.00000 0.00000 126 2PX 0.00000 -0.00029 -0.00039 0.00001 -0.00002 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00001 0.00000 -0.00003 129 3S 0.00008 -0.00153 -0.00110 0.00003 -0.00009 130 3PX 0.00031 -0.00486 -0.00250 0.00007 -0.00020 131 3PY 0.00001 -0.00008 -0.00022 -0.00019 0.00000 132 3PZ 0.00000 -0.00008 -0.00006 0.00000 -0.00023 133 4XX 0.00000 0.00002 0.00014 0.00000 0.00001 134 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00009 0.00030 0.00002 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 143 2PX 0.00000 -0.00002 0.00002 -0.00012 0.00000 144 2PY 0.00000 -0.00008 -0.00007 -0.00024 -0.00001 145 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 146 3S -0.00001 -0.00031 -0.00072 0.00113 -0.00045 147 3PX 0.00002 -0.00058 0.00017 -0.00194 -0.00009 148 3PY 0.00008 -0.00244 -0.00113 -0.00399 -0.00031 149 3PZ 0.00000 -0.00008 0.00008 -0.00067 -0.00009 150 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 151 4YY 0.00000 -0.00001 -0.00001 -0.00005 0.00000 152 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 153 4XY 0.00000 0.00001 0.00001 0.00009 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00010 -0.00023 -0.00018 -0.00009 158 2PX 0.00000 -0.00035 -0.00058 -0.00018 -0.00028 159 2PY 0.00000 -0.00003 -0.00038 0.00001 -0.00018 160 2PZ 0.00000 -0.00012 -0.00031 -0.00012 -0.00002 161 3S 0.00008 -0.00085 -0.00195 -0.00146 -0.00091 162 3PX 0.00022 -0.00252 -0.00142 -0.00119 -0.00137 163 3PY 0.00002 -0.00026 -0.00219 0.00000 -0.00118 164 3PZ 0.00007 -0.00085 -0.00183 -0.00068 0.00002 165 4XX 0.00000 0.00004 0.00016 -0.00001 0.00008 166 4YY 0.00000 -0.00001 -0.00007 0.00000 -0.00002 167 4ZZ 0.00000 0.00001 0.00003 -0.00001 0.00000 168 4XY 0.00000 0.00001 0.00004 0.00000 0.00001 169 4XZ 0.00000 0.00000 0.00005 0.00000 0.00001 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00014 0.00056 0.00001 0.00006 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00003 0.00003 0.00003 0.00023 175 23 O 1S 0.00000 -0.00004 -0.00050 -0.00003 -0.00013 176 2S -0.00001 0.00071 0.00951 0.00083 0.00248 177 2PX -0.00022 0.01197 0.03578 0.00495 0.01074 178 2PY -0.00002 0.00128 0.00482 -0.00024 0.00093 179 2PZ -0.00004 0.00225 0.00952 0.00073 -0.00026 180 3S 0.00084 -0.00725 0.01394 -0.00199 0.00462 181 3PX -0.00232 0.02361 0.03346 0.00692 0.01186 182 3PY -0.00045 0.00404 0.00872 -0.00310 0.00188 183 3PZ -0.00034 0.00391 0.00962 0.00100 -0.00449 184 4XX -0.00015 0.00219 0.00034 0.00087 0.00121 185 4YY 0.00000 -0.00001 0.00048 0.00000 0.00009 186 4ZZ 0.00000 -0.00019 -0.00036 0.00016 -0.00005 187 4XY -0.00006 0.00068 0.00142 0.00043 0.00047 188 4XZ -0.00007 0.00073 0.00072 0.00012 0.00013 189 4YZ -0.00001 0.00011 0.00036 0.00013 -0.00001 21 22 23 24 25 21 3S 0.33641 22 3PX 0.00000 0.05442 23 3PY 0.00000 0.00000 0.08234 24 3PZ 0.00000 0.00000 0.00000 0.06708 25 4XX -0.00727 0.00000 0.00000 0.00000 0.00336 26 4YY -0.00229 0.00000 0.00000 0.00000 -0.00031 27 4ZZ 0.00188 0.00000 0.00000 0.00000 -0.00046 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 H 1S 0.04159 0.00016 0.00689 0.04363 -0.00151 32 2S 0.02400 0.00009 0.00670 0.03916 -0.00414 33 4 C 1S 0.00065 0.00000 -0.00047 0.00000 0.00000 34 2S 0.00393 0.00000 0.01326 0.00000 -0.00031 35 2PX 0.00000 0.00264 0.00000 0.00000 0.00000 36 2PY 0.02972 0.00000 0.03162 0.00000 -0.00104 37 2PZ 0.00000 0.00000 0.00000 0.00312 0.00000 38 3S -0.01844 0.00000 0.00659 0.00000 -0.00121 39 3PX 0.00000 0.00247 0.00000 0.00000 0.00000 40 3PY 0.00659 0.00000 0.00971 0.00000 -0.00223 41 3PZ 0.00000 0.00000 0.00000 0.00520 0.00000 42 4XX -0.00121 0.00000 -0.00223 0.00000 0.00001 43 4YY 0.00448 0.00000 0.00300 0.00000 -0.00003 44 4ZZ -0.00157 0.00000 -0.00148 0.00000 0.00000 45 4XY 0.00000 0.00037 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00054 0.00000 48 5 H 1S -0.00323 0.00000 -0.00290 -0.00031 0.00000 49 2S -0.01203 0.00004 -0.00790 -0.00144 0.00025 50 6 H 1S 0.00009 0.00000 0.00023 0.00000 0.00000 51 2S 0.00160 0.00001 0.00306 0.00006 0.00000 52 7 C 1S 0.00001 0.00000 0.00000 0.00001 0.00000 53 2S -0.00042 -0.00001 -0.00008 -0.00040 0.00000 54 2PX 0.00011 0.00002 -0.00018 0.00011 0.00000 55 2PY -0.00009 -0.00022 0.00003 0.00003 0.00000 56 2PZ -0.00122 -0.00004 -0.00052 -0.00075 0.00000 57 3S -0.00483 -0.00048 -0.00144 -0.00193 0.00001 58 3PX 0.00014 -0.00007 -0.00039 0.00011 0.00000 59 3PY -0.00036 -0.00069 -0.00008 -0.00021 -0.00002 60 3PZ -0.00484 -0.00011 -0.00140 -0.00141 0.00004 61 4XX 0.00003 0.00001 0.00001 0.00003 0.00000 62 4YY 0.00001 -0.00001 0.00003 0.00000 0.00000 63 4ZZ -0.00004 0.00001 -0.00005 -0.00001 0.00000 64 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 65 4XZ -0.00001 0.00000 0.00001 0.00000 0.00000 66 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 67 8 H 1S 0.00007 0.00001 -0.00004 0.00006 0.00000 68 2S 0.00150 0.00005 -0.00011 0.00083 0.00000 69 9 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 70 2S 0.00012 -0.00009 0.00012 0.00004 0.00000 71 10 C 1S 0.00004 0.00004 0.00000 0.00013 0.00000 72 2S -0.00036 -0.00067 0.00000 -0.00092 0.00000 73 2PX -0.00095 -0.00014 0.00000 -0.00089 0.00000 74 2PY 0.00000 0.00000 0.00006 0.00000 0.00000 75 2PZ -0.00017 -0.00257 0.00000 -0.00009 -0.00001 76 3S 0.00093 -0.00126 0.00000 -0.00280 -0.00005 77 3PX -0.00216 0.00039 0.00000 -0.00044 0.00002 78 3PY 0.00000 0.00000 0.00076 0.00000 0.00000 79 3PZ 0.00047 -0.00288 0.00000 -0.00161 -0.00048 80 4XX 0.00002 0.00004 0.00000 -0.00003 0.00000 81 4YY -0.00007 -0.00003 0.00000 -0.00008 0.00000 82 4ZZ 0.00013 0.00005 0.00000 0.00020 0.00000 83 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 84 4XZ 0.00011 0.00003 0.00000 0.00018 0.00000 85 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 86 11 H 1S -0.00044 -0.00004 -0.00005 -0.00084 0.00000 87 2S -0.00287 -0.00003 -0.00005 -0.00410 -0.00003 88 12 H 1S 0.00005 0.00014 0.00002 0.00006 0.00000 89 2S 0.00092 0.00151 0.00019 0.00115 0.00000 90 13 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 91 2S -0.00024 -0.00033 -0.00027 -0.00001 0.00000 92 2PX -0.00104 -0.00035 0.00004 -0.00002 0.00000 93 2PY -0.00021 -0.00026 0.00002 -0.00004 0.00000 94 2PZ -0.00009 0.00002 0.00008 0.00016 0.00000 95 3S -0.00229 -0.00084 -0.00059 -0.00015 0.00000 96 3PX -0.00419 -0.00038 0.00157 -0.00016 0.00015 97 3PY -0.00226 -0.00098 -0.00009 -0.00012 0.00000 98 3PZ -0.00046 -0.00002 0.00024 0.00074 0.00001 99 4XX 0.00000 0.00003 -0.00005 0.00000 0.00000 100 4YY 0.00002 0.00000 0.00003 0.00000 0.00000 101 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 102 4XY -0.00005 0.00002 0.00001 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 106 2S -0.00015 0.00010 0.00004 0.00001 0.00000 107 15 C 1S 0.00087 0.00004 -0.00021 -0.00008 -0.00004 108 2S 0.00421 0.00380 0.00123 0.00596 0.00097 109 2PX 0.02068 0.00413 0.00516 0.01143 -0.00051 110 2PY 0.00534 0.00360 0.00112 0.00177 0.00050 111 2PZ 0.00282 0.01039 0.00267 -0.00111 0.00128 112 3S -0.01248 -0.00511 0.00221 0.00689 0.00407 113 3PX 0.00918 -0.00099 0.00480 0.00748 -0.00026 114 3PY 0.00187 0.00088 -0.00090 0.00096 0.00099 115 3PZ 0.00082 0.00592 0.00306 -0.00239 0.00150 116 4XX 0.00149 0.00040 0.00032 0.00057 0.00004 117 4YY -0.00105 -0.00080 -0.00017 -0.00021 -0.00002 118 4ZZ 0.00022 0.00014 -0.00001 -0.00039 -0.00006 119 4XY 0.00026 0.00004 0.00013 0.00013 -0.00003 120 4XZ 0.00070 0.00011 0.00016 -0.00004 -0.00008 121 4YZ 0.00007 0.00011 0.00004 0.00000 0.00002 122 16 H 1S -0.00299 -0.00212 -0.00011 -0.00057 0.00000 123 2S -0.01125 -0.00504 -0.00320 -0.00202 -0.00021 124 17 C 1S 0.00007 0.00016 0.00000 0.00000 0.00000 125 2S -0.00132 -0.00108 0.00005 -0.00008 0.00003 126 2PX -0.00503 0.00058 0.00017 -0.00036 0.00020 127 2PY -0.00002 0.00001 -0.00012 0.00001 0.00000 128 2PZ -0.00013 0.00021 0.00001 -0.00023 0.00000 129 3S -0.00176 0.00010 0.00019 -0.00008 -0.00003 130 3PX -0.01508 0.00099 0.00029 -0.00045 0.00047 131 3PY -0.00035 -0.00008 0.00000 -0.00001 0.00002 132 3PZ -0.00070 0.00023 0.00002 0.00045 0.00004 133 4XX 0.00025 0.00048 -0.00001 0.00003 0.00000 134 4YY -0.00006 -0.00011 0.00000 0.00000 0.00000 135 4ZZ 0.00002 -0.00010 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00001 0.00000 0.00001 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00008 0.00003 0.00001 -0.00002 0.00000 140 2S 0.00122 0.00058 0.00014 -0.00018 -0.00003 141 19 O 1S -0.00009 0.00003 -0.00010 -0.00001 0.00000 142 2S 0.00145 -0.00034 0.00109 0.00012 0.00000 143 2PX -0.00038 0.00013 -0.00128 0.00027 0.00000 144 2PY -0.00317 0.00077 -0.00423 0.00020 0.00000 145 2PZ -0.00009 0.00014 -0.00041 0.00007 0.00000 146 3S 0.00872 -0.00298 0.01037 -0.00055 -0.00007 147 3PX -0.00187 0.00019 -0.00378 0.00075 0.00000 148 3PY -0.01433 0.00220 -0.01189 0.00056 -0.00011 149 3PZ -0.00047 0.00053 -0.00151 0.00032 0.00002 150 4XX 0.00002 0.00003 -0.00026 0.00005 0.00000 151 4YY -0.00042 0.00008 -0.00055 0.00004 0.00000 152 4ZZ -0.00005 0.00001 -0.00015 -0.00001 0.00000 153 4XY -0.00001 0.00002 0.00007 0.00003 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00001 0.00002 0.00004 0.00001 0.00000 156 20 C 1S 0.00006 0.00010 0.00008 0.00003 0.00000 157 2S -0.00079 -0.00101 -0.00132 -0.00001 0.00000 158 2PX -0.00310 -0.00169 -0.00049 -0.00113 0.00006 159 2PY 0.00049 -0.00245 -0.00059 -0.00060 -0.00002 160 2PZ -0.00109 -0.00198 -0.00024 0.00005 0.00002 161 3S -0.00031 -0.00131 -0.00330 -0.00036 -0.00017 162 3PX -0.00578 -0.00170 -0.00122 -0.00135 0.00001 163 3PY 0.00063 -0.00281 -0.00003 -0.00092 -0.00032 164 3PZ -0.00226 -0.00045 -0.00087 0.00000 0.00027 165 4XX 0.00032 0.00016 0.00000 0.00046 0.00000 166 4YY -0.00017 -0.00069 0.00007 -0.00018 0.00000 167 4ZZ -0.00001 0.00071 -0.00007 -0.00007 0.00001 168 4XY 0.00004 -0.00012 -0.00005 -0.00001 0.00000 169 4XZ -0.00008 0.00006 0.00001 0.00000 0.00001 170 4YZ -0.00001 0.00000 -0.00002 -0.00001 0.00001 171 21 H 1S 0.00013 0.00007 -0.00002 0.00009 0.00000 172 2S 0.00115 -0.00005 0.00013 0.00058 -0.00005 173 22 H 1S 0.00005 0.00046 -0.00006 -0.00019 0.00000 174 2S -0.00018 0.00315 -0.00017 -0.00128 0.00010 175 23 O 1S 0.00147 0.00015 -0.00014 0.00029 -0.00009 176 2S -0.02194 -0.00333 0.00169 -0.00346 0.00220 177 2PX 0.00932 0.00267 0.00105 0.00505 0.00078 178 2PY 0.00235 0.00038 0.00443 0.00033 0.00101 179 2PZ -0.00025 0.01052 0.00037 0.00097 0.00336 180 3S -0.07267 -0.01066 0.00050 -0.00774 0.00413 181 3PX 0.01575 0.00079 0.00149 0.00683 0.00027 182 3PY 0.00620 0.00118 0.00980 0.00074 0.00164 183 3PZ -0.00248 0.01738 0.00066 0.00199 0.00501 184 4XX 0.00259 -0.00030 0.00040 0.00069 -0.00002 185 4YY 0.00056 0.00049 -0.00013 0.00019 0.00010 186 4ZZ 0.00020 0.00030 0.00018 -0.00030 -0.00011 187 4XY 0.00029 0.00004 0.00044 0.00008 0.00003 188 4XZ 0.00018 0.00005 0.00002 0.00028 0.00008 189 4YZ 0.00002 0.00014 0.00007 0.00002 0.00009 26 27 28 29 30 26 4YY 0.00183 27 4ZZ -0.00012 0.00221 28 4XY 0.00000 0.00000 0.00129 29 4XZ 0.00000 0.00000 0.00000 0.00187 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 31 3 H 1S -0.00092 0.00637 0.00001 0.00001 0.00214 32 2S -0.00151 0.00674 0.00000 0.00001 0.00042 33 4 C 1S -0.00012 0.00000 0.00000 0.00000 0.00000 34 2S 0.00294 -0.00027 0.00000 0.00000 0.00000 35 2PX 0.00000 0.00000 0.00074 0.00000 0.00000 36 2PY 0.00392 -0.00070 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00112 38 3S 0.00448 -0.00157 0.00000 0.00000 0.00000 39 3PX 0.00000 0.00000 0.00037 0.00000 0.00000 40 3PY 0.00300 -0.00148 0.00000 0.00000 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00054 42 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 44 4ZZ -0.00003 0.00002 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00013 48 5 H 1S 0.00001 0.00000 0.00000 0.00000 0.00006 49 2S -0.00025 0.00008 0.00000 0.00000 0.00028 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00001 0.00000 0.00000 0.00000 0.00000 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 0.00002 0.00000 -0.00002 -0.00001 58 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 59 3PY 0.00003 -0.00002 0.00000 -0.00001 0.00001 60 3PZ -0.00004 0.00001 -0.00001 -0.00002 -0.00003 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00001 0.00000 0.00001 0.00000 73 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00008 0.00000 0.00004 0.00000 76 3S -0.00010 0.00032 0.00000 0.00001 0.00000 77 3PX -0.00002 0.00001 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 79 3PZ -0.00011 0.00100 0.00000 0.00001 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00002 0.00005 0.00000 -0.00001 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00001 0.00000 -0.00001 -0.00001 0.00000 96 3PX -0.00009 0.00000 0.00001 -0.00001 0.00000 97 3PY 0.00002 -0.00002 0.00001 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 108 2S -0.00020 -0.00012 0.00041 0.00104 0.00016 109 2PX -0.00036 -0.00010 0.00056 0.00161 0.00028 110 2PY -0.00001 0.00005 0.00013 0.00044 0.00006 111 2PZ -0.00014 -0.00030 0.00038 0.00002 0.00002 112 3S -0.00077 -0.00212 0.00022 0.00091 0.00011 113 3PX -0.00034 -0.00017 0.00004 0.00018 0.00012 114 3PY -0.00031 -0.00054 0.00023 0.00020 0.00007 115 3PZ -0.00043 -0.00073 0.00014 -0.00006 0.00000 116 4XX -0.00004 -0.00002 -0.00003 -0.00008 0.00000 117 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 118 4ZZ -0.00002 0.00002 -0.00001 0.00000 -0.00001 119 4XY 0.00000 -0.00003 0.00000 0.00005 0.00000 120 4XZ -0.00001 0.00001 0.00003 0.00004 -0.00001 121 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 122 16 H 1S 0.00005 -0.00001 0.00004 0.00000 0.00002 123 2S 0.00077 -0.00024 0.00010 -0.00004 0.00007 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX -0.00001 -0.00001 0.00000 -0.00001 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S -0.00002 0.00007 0.00001 -0.00001 0.00000 130 3PX -0.00010 -0.00003 0.00001 -0.00003 0.00000 131 3PY 0.00000 0.00000 -0.00005 0.00000 0.00000 132 3PZ -0.00001 -0.00001 0.00000 0.00002 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00008 0.00005 -0.00005 -0.00001 0.00000 147 3PX 0.00002 0.00003 0.00010 0.00000 0.00003 148 3PY 0.00013 0.00004 0.00011 -0.00001 0.00002 149 3PZ 0.00001 -0.00001 0.00001 0.00001 -0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00001 0.00003 0.00000 0.00001 158 2PX -0.00002 0.00003 0.00006 0.00003 0.00002 159 2PY 0.00000 0.00002 0.00001 0.00000 0.00000 160 2PZ -0.00001 0.00001 0.00004 0.00001 0.00000 161 3S -0.00014 0.00021 0.00010 -0.00007 0.00003 162 3PX -0.00021 0.00035 0.00009 0.00006 0.00004 163 3PY 0.00002 0.00018 -0.00004 -0.00004 -0.00002 164 3PZ -0.00009 -0.00005 0.00006 -0.00002 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00002 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 -0.00013 -0.00001 -0.00008 0.00000 175 23 O 1S 0.00000 0.00001 -0.00003 -0.00005 -0.00001 176 2S -0.00010 -0.00020 0.00070 0.00100 0.00015 177 2PX -0.00049 0.00021 0.00088 0.00342 0.00032 178 2PY 0.00014 0.00000 0.00058 0.00034 0.00013 179 2PZ -0.00012 0.00008 0.00031 -0.00006 0.00000 180 3S 0.00024 -0.00130 0.00098 0.00102 0.00025 181 3PX -0.00193 0.00141 0.00032 0.00170 0.00018 182 3PY -0.00035 -0.00006 0.00123 0.00027 0.00026 183 3PZ -0.00052 -0.00108 0.00014 0.00093 0.00004 184 4XX -0.00006 0.00002 0.00004 0.00007 0.00002 185 4YY -0.00003 0.00000 0.00003 0.00001 0.00001 186 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 187 4XY 0.00001 -0.00002 -0.00002 0.00013 -0.00001 188 4XZ -0.00002 0.00000 0.00003 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.22184 32 2S 0.11517 0.16283 33 4 C 1S 0.00000 0.00014 2.05238 34 2S -0.00012 -0.00213 -0.01288 0.32845 35 2PX 0.00000 0.00001 0.00000 0.00000 0.33721 36 2PY -0.00035 -0.00507 0.00000 0.00000 0.00000 37 2PZ -0.00011 -0.00152 0.00000 0.00000 0.00000 38 3S -0.00323 -0.01203 -0.03565 0.23201 0.00000 39 3PX 0.00000 0.00004 0.00000 0.00000 0.05926 40 3PY -0.00290 -0.00790 0.00000 0.00000 0.00000 41 3PZ -0.00031 -0.00144 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00025 -0.00108 -0.00526 0.00000 43 4YY 0.00001 -0.00025 -0.00115 -0.00445 0.00000 44 4ZZ 0.00000 0.00008 -0.00131 -0.00082 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00006 0.00028 0.00000 0.00000 0.00000 48 5 H 1S -0.00002 -0.00109 -0.00188 0.03136 -0.00004 49 2S -0.00109 -0.00382 -0.00117 0.01371 -0.00013 50 6 H 1S 0.00000 0.00000 0.00000 -0.00011 -0.00021 51 2S 0.00000 -0.00016 0.00014 -0.00200 -0.00249 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 -0.00003 -0.00004 54 2PX 0.00000 0.00000 0.00000 -0.00004 -0.00002 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 -0.00013 -0.00019 57 3S 0.00000 0.00013 0.00002 -0.00047 -0.00065 58 3PX 0.00000 0.00002 0.00005 -0.00040 -0.00004 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00004 0.00009 -0.00174 -0.00177 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00002 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00004 0.00001 -0.00032 -0.00003 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00000 0.00010 0.00015 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00008 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00037 0.00000 -0.00001 -0.00001 76 3S 0.00007 0.00128 0.00001 -0.00038 -0.00029 77 3PX -0.00002 -0.00003 0.00000 -0.00005 0.00000 78 3PY 0.00001 0.00007 0.00000 -0.00004 -0.00012 79 3PZ 0.00030 0.00399 0.00002 -0.00028 -0.00023 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 0.00024 0.00000 0.00007 0.00001 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 -0.00001 0.00000 -0.00006 -0.00019 92 2PX 0.00000 0.00012 0.00000 -0.00029 -0.00039 93 2PY 0.00000 -0.00005 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00009 0.00000 0.00000 0.00001 95 3S 0.00003 0.00016 0.00008 -0.00153 -0.00110 96 3PX 0.00003 0.00085 0.00031 -0.00486 -0.00250 97 3PY -0.00002 -0.00030 0.00001 -0.00008 -0.00022 98 3PZ -0.00001 0.00070 0.00000 -0.00008 -0.00006 99 4XX 0.00000 0.00001 0.00000 0.00002 0.00014 100 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00001 101 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 0.00009 0.00030 107 15 C 1S 0.00000 0.00021 0.00000 0.00000 0.00000 108 2S -0.00015 -0.00278 0.00000 -0.00003 -0.00003 109 2PX -0.00022 -0.00302 0.00000 -0.00006 -0.00001 110 2PY 0.00000 -0.00001 0.00000 -0.00009 -0.00004 111 2PZ -0.00042 -0.00676 0.00000 -0.00002 -0.00001 112 3S -0.00493 -0.02147 0.00001 -0.00068 0.00020 113 3PX -0.00206 -0.00591 0.00003 -0.00073 -0.00013 114 3PY -0.00019 -0.00056 0.00003 -0.00102 0.00095 115 3PZ -0.00281 -0.01278 0.00002 -0.00035 -0.00020 116 4XX 0.00000 -0.00012 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00018 0.00000 0.00001 0.00000 118 4ZZ 0.00006 0.00070 0.00000 0.00000 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00004 0.00002 0.00000 0.00000 0.00000 121 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 122 16 H 1S -0.00001 -0.00067 0.00000 0.00000 0.00000 123 2S -0.00072 -0.00359 0.00000 0.00007 0.00002 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00016 0.00000 0.00000 -0.00001 126 2PX -0.00001 -0.00034 0.00000 -0.00003 -0.00007 127 2PY 0.00000 0.00006 0.00000 0.00000 -0.00002 128 2PZ -0.00001 0.00005 0.00000 0.00000 -0.00001 129 3S 0.00009 0.00184 0.00001 -0.00013 -0.00110 130 3PX -0.00024 0.00161 0.00003 -0.00074 -0.00189 131 3PY -0.00002 0.00014 0.00001 -0.00020 -0.00073 132 3PZ -0.00035 -0.00018 0.00000 -0.00010 -0.00012 133 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 136 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 137 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 140 2S 0.00001 0.00030 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 -0.00004 -0.00050 142 2S 0.00000 0.00004 -0.00001 0.00071 0.00951 143 2PX 0.00000 0.00008 -0.00022 0.01197 0.03578 144 2PY 0.00000 0.00015 -0.00002 0.00128 0.00482 145 2PZ 0.00000 -0.00002 -0.00004 0.00225 0.00952 146 3S 0.00002 0.00061 0.00084 -0.00725 0.01394 147 3PX 0.00002 0.00058 -0.00232 0.02360 0.03346 148 3PY 0.00004 0.00133 -0.00045 0.00404 0.00872 149 3PZ 0.00000 -0.00013 -0.00034 0.00391 0.00962 150 4XX 0.00000 0.00001 -0.00015 0.00219 0.00034 151 4YY 0.00000 0.00002 0.00000 -0.00001 0.00048 152 4ZZ 0.00000 -0.00002 0.00000 -0.00019 -0.00036 153 4XY 0.00000 0.00000 -0.00006 0.00068 0.00142 154 4XZ 0.00000 -0.00001 -0.00007 0.00073 0.00072 155 4YZ 0.00000 -0.00001 -0.00001 0.00011 0.00036 156 20 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S 0.00000 0.00023 0.00000 -0.00010 -0.00023 158 2PX 0.00000 0.00023 0.00000 -0.00035 -0.00058 159 2PY 0.00000 0.00019 0.00000 -0.00003 -0.00038 160 2PZ 0.00000 0.00030 0.00000 -0.00012 -0.00031 161 3S 0.00017 0.00154 0.00008 -0.00085 -0.00195 162 3PX 0.00019 0.00146 0.00022 -0.00252 -0.00142 163 3PY 0.00023 0.00136 0.00002 -0.00026 -0.00219 164 3PZ -0.00002 -0.00014 0.00007 -0.00085 -0.00183 165 4XX 0.00000 0.00001 0.00000 0.00004 0.00016 166 4YY 0.00000 0.00002 0.00000 -0.00001 -0.00007 167 4ZZ 0.00000 -0.00006 0.00000 0.00001 0.00003 168 4XY 0.00000 0.00001 0.00000 0.00001 0.00004 169 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00005 170 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 172 2S 0.00000 0.00024 0.00000 0.00014 0.00056 173 22 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2S -0.00001 -0.00058 0.00000 0.00003 0.00003 175 23 O 1S 0.00000 0.00014 0.00000 0.00000 0.00000 176 2S -0.00007 -0.00204 0.00000 -0.00001 -0.00003 177 2PX 0.00000 0.00031 0.00000 -0.00002 0.00002 178 2PY 0.00000 -0.00001 0.00000 -0.00008 -0.00007 179 2PZ -0.00026 -0.00569 0.00000 0.00000 0.00000 180 3S -0.00277 -0.01118 -0.00001 -0.00031 -0.00072 181 3PX 0.00091 0.00433 0.00002 -0.00058 0.00017 182 3PY -0.00001 0.00001 0.00008 -0.00244 -0.00113 183 3PZ -0.00535 -0.02173 0.00000 -0.00008 0.00008 184 4XX 0.00002 -0.00002 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00002 0.00000 -0.00001 -0.00001 186 4ZZ 0.00009 0.00063 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 188 4XZ 0.00009 0.00011 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 36 37 38 39 40 36 2PY 0.40986 37 2PZ 0.00000 0.41110 38 3S 0.00000 0.00000 0.33641 39 3PX 0.00000 0.00000 0.00000 0.05442 40 3PY 0.09448 0.00000 0.00000 0.00000 0.08234 41 3PZ 0.00000 0.08799 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00727 0.00000 0.00000 43 4YY 0.00000 0.00000 -0.00229 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00188 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.01479 0.08603 0.04159 0.00016 0.00688 49 2S 0.00934 0.05350 0.02400 0.00009 0.00670 50 6 H 1S -0.00026 -0.00003 -0.00299 -0.00212 -0.00011 51 2S -0.00462 -0.00064 -0.01125 -0.00504 -0.00320 52 7 C 1S 0.00000 0.00000 0.00004 0.00004 0.00000 53 2S 0.00000 -0.00013 -0.00036 -0.00067 0.00000 54 2PX 0.00000 -0.00008 -0.00095 -0.00014 0.00000 55 2PY 0.00001 0.00000 0.00000 0.00000 0.00006 56 2PZ 0.00000 -0.00035 -0.00017 -0.00257 0.00000 57 3S 0.00000 -0.00211 0.00093 -0.00126 0.00000 58 3PX 0.00000 0.00028 -0.00216 0.00039 0.00000 59 3PY 0.00018 0.00000 0.00000 0.00000 0.00076 60 3PZ 0.00000 -0.00448 0.00046 -0.00288 0.00000 61 4XX 0.00000 0.00000 0.00002 0.00004 0.00000 62 4YY 0.00000 0.00000 -0.00007 -0.00003 0.00000 63 4ZZ 0.00000 0.00003 0.00013 0.00005 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 65 4XZ 0.00000 0.00005 0.00011 0.00003 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 67 8 H 1S 0.00000 -0.00001 -0.00044 -0.00004 -0.00005 68 2S -0.00004 -0.00110 -0.00287 -0.00003 -0.00005 69 9 H 1S 0.00000 0.00000 0.00005 0.00014 0.00002 70 2S 0.00001 0.00023 0.00092 0.00151 0.00019 71 10 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 72 2S 0.00000 0.00000 -0.00042 -0.00001 -0.00008 73 2PX 0.00000 0.00000 0.00011 0.00002 -0.00018 74 2PY 0.00000 -0.00001 -0.00009 -0.00022 0.00003 75 2PZ -0.00001 -0.00001 -0.00122 -0.00004 -0.00052 76 3S -0.00028 -0.00036 -0.00483 -0.00048 -0.00144 77 3PX 0.00000 -0.00009 0.00014 -0.00007 -0.00039 78 3PY 0.00005 -0.00031 -0.00036 -0.00069 -0.00008 79 3PZ -0.00039 -0.00012 -0.00484 -0.00011 -0.00140 80 4XX 0.00000 0.00000 0.00003 0.00001 0.00001 81 4YY 0.00000 0.00000 0.00001 -0.00001 0.00003 82 4ZZ 0.00000 0.00000 -0.00004 0.00001 -0.00005 83 4XY 0.00000 0.00000 -0.00001 0.00000 0.00001 84 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00001 85 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00000 86 11 H 1S 0.00000 0.00000 0.00007 0.00001 -0.00004 87 2S 0.00000 0.00008 0.00150 0.00005 -0.00011 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 89 2S 0.00000 0.00000 0.00012 -0.00009 0.00012 90 13 C 1S 0.00000 0.00000 0.00007 0.00016 0.00000 91 2S 0.00000 0.00000 -0.00132 -0.00108 0.00005 92 2PX 0.00001 -0.00002 -0.00503 0.00058 0.00017 93 2PY 0.00000 0.00000 -0.00002 0.00001 -0.00012 94 2PZ 0.00000 -0.00003 -0.00013 0.00021 0.00001 95 3S 0.00003 -0.00009 -0.00176 0.00010 0.00019 96 3PX 0.00007 -0.00020 -0.01508 0.00099 0.00029 97 3PY -0.00019 0.00000 -0.00035 -0.00008 0.00000 98 3PZ 0.00000 -0.00023 -0.00070 0.00023 0.00002 99 4XX 0.00000 0.00001 0.00025 0.00048 -0.00001 100 4YY 0.00000 0.00000 -0.00006 -0.00011 0.00000 101 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00008 0.00003 0.00001 106 2S 0.00002 -0.00001 0.00122 0.00058 0.00014 107 15 C 1S 0.00000 0.00000 -0.00002 0.00000 0.00006 108 2S -0.00013 -0.00002 -0.00116 -0.00030 -0.00205 109 2PX -0.00017 -0.00004 -0.00075 -0.00002 -0.00145 110 2PY -0.00031 -0.00002 -0.00358 -0.00022 -0.00400 111 2PZ -0.00008 0.00000 0.00056 -0.00024 -0.00028 112 3S -0.00193 -0.00034 -0.00200 -0.00126 -0.00616 113 3PX -0.00168 -0.00070 -0.00096 0.00002 -0.00213 114 3PY -0.00096 0.00041 -0.00490 -0.00048 -0.00342 115 3PZ -0.00144 0.00001 0.00077 -0.00077 -0.00195 116 4XX -0.00001 0.00000 0.00004 -0.00002 -0.00024 117 4YY 0.00005 0.00000 0.00029 0.00001 0.00047 118 4ZZ 0.00000 0.00000 -0.00015 0.00002 -0.00007 119 4XY 0.00004 0.00000 0.00004 0.00000 0.00011 120 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 121 4YZ 0.00002 0.00000 0.00003 0.00001 0.00005 122 16 H 1S 0.00000 0.00000 0.00009 0.00000 0.00023 123 2S 0.00035 0.00002 0.00160 0.00001 0.00306 124 17 C 1S 0.00000 0.00000 0.00001 0.00001 0.00001 125 2S -0.00001 0.00000 -0.00024 -0.00033 -0.00027 126 2PX -0.00001 0.00000 -0.00104 -0.00035 0.00004 127 2PY 0.00000 0.00000 -0.00021 -0.00026 0.00002 128 2PZ 0.00000 0.00000 -0.00009 0.00002 0.00008 129 3S -0.00008 -0.00003 -0.00229 -0.00084 -0.00059 130 3PX 0.00003 -0.00007 -0.00419 -0.00038 0.00157 131 3PY 0.00001 -0.00001 -0.00226 -0.00098 -0.00009 132 3PZ 0.00004 0.00019 -0.00046 -0.00002 0.00024 133 4XX 0.00000 0.00000 0.00000 0.00003 -0.00005 134 4YY 0.00000 0.00000 0.00002 0.00000 0.00003 135 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 136 4XY 0.00000 0.00000 -0.00005 0.00002 0.00001 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 140 2S 0.00000 0.00000 -0.00015 0.00010 0.00004 141 19 O 1S -0.00003 -0.00013 0.00147 0.00015 -0.00014 142 2S 0.00083 0.00248 -0.02194 -0.00333 0.00169 143 2PX 0.00495 0.01074 0.00932 0.00267 0.00105 144 2PY -0.00024 0.00093 0.00235 0.00038 0.00443 145 2PZ 0.00073 -0.00026 -0.00024 0.01052 0.00037 146 3S -0.00199 0.00462 -0.07267 -0.01066 0.00050 147 3PX 0.00692 0.01186 0.01574 0.00079 0.00149 148 3PY -0.00310 0.00188 0.00620 0.00118 0.00980 149 3PZ 0.00100 -0.00449 -0.00248 0.01738 0.00067 150 4XX 0.00087 0.00121 0.00259 -0.00030 0.00040 151 4YY 0.00000 0.00009 0.00056 0.00049 -0.00013 152 4ZZ 0.00016 -0.00005 0.00020 0.00030 0.00018 153 4XY 0.00043 0.00047 0.00029 0.00004 0.00044 154 4XZ 0.00012 0.00013 0.00018 0.00005 0.00002 155 4YZ 0.00013 -0.00001 0.00002 0.00014 0.00007 156 20 C 1S 0.00000 0.00000 0.00006 0.00010 0.00008 157 2S -0.00018 -0.00009 -0.00079 -0.00101 -0.00132 158 2PX -0.00018 -0.00028 -0.00310 -0.00169 -0.00049 159 2PY 0.00001 -0.00018 0.00049 -0.00245 -0.00059 160 2PZ -0.00012 -0.00002 -0.00109 -0.00198 -0.00024 161 3S -0.00146 -0.00091 -0.00031 -0.00131 -0.00330 162 3PX -0.00119 -0.00137 -0.00578 -0.00170 -0.00122 163 3PY 0.00000 -0.00118 0.00063 -0.00281 -0.00003 164 3PZ -0.00068 0.00002 -0.00226 -0.00045 -0.00087 165 4XX -0.00001 0.00008 0.00032 0.00016 0.00000 166 4YY 0.00000 -0.00002 -0.00017 -0.00069 0.00007 167 4ZZ -0.00001 0.00000 -0.00001 0.00071 -0.00007 168 4XY 0.00000 0.00001 0.00004 -0.00012 -0.00005 169 4XZ 0.00000 0.00001 -0.00008 0.00006 0.00001 170 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 171 21 H 1S 0.00000 0.00000 0.00013 0.00007 -0.00002 172 2S 0.00001 0.00006 0.00115 -0.00005 0.00013 173 22 H 1S 0.00000 0.00000 0.00005 0.00046 -0.00006 174 2S 0.00003 0.00023 -0.00018 0.00315 -0.00017 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 0.00077 -0.00423 179 2PZ -0.00004 0.00000 -0.00009 0.00014 -0.00041 180 3S 0.00113 -0.00045 0.00872 -0.00298 0.01037 181 3PX -0.00194 -0.00009 -0.00187 0.00019 -0.00378 182 3PY -0.00399 -0.00031 -0.01433 0.00220 -0.01189 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 41 42 43 44 45 41 3PZ 0.06708 42 4XX 0.00000 0.00336 43 4YY 0.00000 -0.00031 0.00183 44 4ZZ 0.00000 -0.00046 -0.00012 0.00221 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00129 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.04363 -0.00151 -0.00092 0.00637 0.00001 49 2S 0.03916 -0.00414 -0.00151 0.00674 0.00000 50 6 H 1S -0.00057 0.00000 0.00005 -0.00001 0.00004 51 2S -0.00202 -0.00021 0.00077 -0.00024 0.00010 52 7 C 1S 0.00013 0.00000 0.00000 0.00000 0.00000 53 2S -0.00092 0.00000 0.00000 0.00001 0.00000 54 2PX -0.00089 0.00000 0.00000 0.00001 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ -0.00008 -0.00001 0.00000 0.00008 0.00000 57 3S -0.00280 -0.00005 -0.00010 0.00032 0.00000 58 3PX -0.00044 0.00002 -0.00002 0.00001 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 60 3PZ -0.00161 -0.00048 -0.00011 0.00100 0.00000 61 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 62 4YY -0.00008 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00020 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00018 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00084 0.00000 0.00000 0.00000 0.00000 68 2S -0.00410 -0.00003 0.00002 0.00005 0.00000 69 9 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 70 2S 0.00115 0.00000 0.00000 -0.00002 0.00000 71 10 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 72 2S -0.00040 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00011 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 75 2PZ -0.00075 0.00000 0.00000 0.00000 0.00000 76 3S -0.00193 0.00001 0.00000 0.00002 0.00000 77 3PX 0.00011 0.00000 0.00000 0.00001 0.00000 78 3PY -0.00021 -0.00002 0.00003 -0.00002 0.00000 79 3PZ -0.00141 0.00004 -0.00004 0.00001 -0.00001 80 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 83 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 87 2S 0.00083 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00004 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00008 0.00003 0.00000 0.00000 0.00000 92 2PX -0.00036 0.00020 -0.00001 -0.00001 0.00000 93 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 94 2PZ -0.00023 0.00000 0.00000 0.00000 0.00000 95 3S -0.00008 -0.00003 -0.00002 0.00007 0.00001 96 3PX -0.00045 0.00047 -0.00010 -0.00003 0.00001 97 3PY -0.00001 0.00002 0.00000 0.00000 -0.00005 98 3PZ 0.00045 0.00004 -0.00001 -0.00001 0.00000 99 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 106 2S -0.00018 -0.00003 0.00000 0.00001 0.00000 107 15 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 108 2S -0.00028 0.00000 0.00000 0.00000 0.00001 109 2PX -0.00020 0.00000 0.00000 0.00000 0.00002 110 2PY -0.00019 0.00000 0.00001 0.00000 0.00002 111 2PZ -0.00022 0.00000 0.00000 0.00000 0.00001 112 3S -0.00078 -0.00003 0.00001 0.00003 0.00005 113 3PX -0.00106 0.00002 -0.00007 0.00005 0.00003 114 3PY 0.00039 0.00004 0.00002 -0.00004 0.00009 115 3PZ -0.00087 0.00003 -0.00004 0.00002 0.00004 116 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00006 0.00000 0.00001 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00001 0.00000 0.00000 0.00000 0.00000 126 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 127 2PY -0.00004 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00016 0.00000 0.00000 0.00000 0.00000 129 3S -0.00015 0.00000 0.00001 0.00000 -0.00001 130 3PX -0.00016 0.00015 -0.00009 0.00000 0.00001 131 3PY -0.00012 0.00000 0.00002 -0.00002 0.00001 132 3PZ 0.00074 0.00001 0.00000 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00001 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00029 -0.00009 0.00000 0.00001 -0.00003 142 2S -0.00346 0.00220 -0.00010 -0.00020 0.00070 143 2PX 0.00505 0.00078 -0.00049 0.00021 0.00088 144 2PY 0.00033 0.00101 0.00014 0.00000 0.00058 145 2PZ 0.00097 0.00336 -0.00012 0.00008 0.00031 146 3S -0.00774 0.00413 0.00024 -0.00130 0.00098 147 3PX 0.00683 0.00027 -0.00193 0.00141 0.00032 148 3PY 0.00074 0.00164 -0.00035 -0.00006 0.00123 149 3PZ 0.00199 0.00501 -0.00052 -0.00108 0.00014 150 4XX 0.00069 -0.00002 -0.00006 0.00002 0.00004 151 4YY 0.00019 0.00010 -0.00003 0.00000 0.00003 152 4ZZ -0.00030 -0.00011 0.00000 0.00002 0.00000 153 4XY 0.00008 0.00003 0.00001 -0.00002 -0.00002 154 4XZ 0.00028 0.00008 -0.00002 0.00000 0.00003 155 4YZ 0.00002 0.00009 0.00000 0.00000 -0.00002 156 20 C 1S 0.00003 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 -0.00001 0.00001 0.00003 158 2PX -0.00113 0.00006 -0.00002 0.00003 0.00006 159 2PY -0.00060 -0.00002 0.00000 0.00002 0.00001 160 2PZ 0.00005 0.00002 -0.00001 0.00001 0.00004 161 3S -0.00036 -0.00017 -0.00014 0.00021 0.00010 162 3PX -0.00135 0.00001 -0.00021 0.00035 0.00009 163 3PY -0.00092 -0.00032 0.00002 0.00018 -0.00004 164 3PZ 0.00000 0.00027 -0.00009 -0.00005 0.00006 165 4XX 0.00046 0.00000 0.00000 0.00000 0.00000 166 4YY -0.00018 0.00000 0.00000 0.00000 0.00000 167 4ZZ -0.00007 0.00001 0.00000 0.00000 0.00000 168 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 170 4YZ -0.00001 0.00001 0.00000 0.00000 0.00000 171 21 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 172 2S 0.00058 -0.00005 0.00000 0.00001 0.00000 173 22 H 1S -0.00019 0.00000 0.00000 0.00000 0.00000 174 2S -0.00128 0.00010 0.00001 -0.00013 -0.00001 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 0.00056 -0.00011 0.00013 0.00004 0.00011 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 46 47 48 49 50 46 4XZ 0.00187 47 4YZ 0.00000 0.00104 48 5 H 1S 0.00001 0.00214 0.22184 49 2S 0.00001 0.00042 0.11517 0.16283 50 6 H 1S 0.00000 0.00002 -0.00001 -0.00067 0.21819 51 2S -0.00004 0.00007 -0.00072 -0.00360 0.11516 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 0.00000 0.00000 0.00008 -0.00011 54 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00001 -0.00026 56 2PZ 0.00004 0.00000 0.00000 0.00037 -0.00021 57 3S 0.00001 0.00000 0.00007 0.00128 -0.00331 58 3PX 0.00000 0.00000 -0.00002 -0.00003 -0.00001 59 3PY 0.00000 -0.00001 0.00001 0.00007 -0.00080 60 3PZ 0.00001 0.00000 0.00030 0.00399 -0.00233 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00004 63 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 68 2S -0.00001 0.00000 0.00001 0.00024 -0.00033 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 70 2S 0.00000 0.00000 0.00000 -0.00015 -0.00044 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00002 -0.00001 0.00000 0.00013 0.00008 77 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 78 3PY -0.00001 0.00001 0.00000 0.00000 0.00025 79 3PZ -0.00002 -0.00003 0.00000 -0.00004 0.00001 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 -0.00004 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00001 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 -0.00016 -0.00011 92 2PX -0.00001 0.00000 -0.00001 -0.00034 -0.00013 93 2PY 0.00000 0.00000 0.00000 0.00006 -0.00035 94 2PZ 0.00000 0.00000 -0.00001 0.00005 -0.00004 95 3S -0.00001 0.00000 0.00009 0.00184 -0.00424 96 3PX -0.00003 0.00000 -0.00024 0.00161 -0.00169 97 3PY 0.00000 0.00000 -0.00002 0.00014 0.00025 98 3PZ 0.00002 0.00000 -0.00035 -0.00018 -0.00050 99 4XX 0.00000 0.00000 0.00000 -0.00007 -0.00001 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00006 101 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00000 102 4XY 0.00000 0.00000 0.00000 -0.00001 0.00004 103 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00001 106 2S 0.00000 0.00000 0.00001 0.00030 -0.00087 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00008 0.00000 109 2PX 0.00000 0.00001 0.00000 0.00010 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00014 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00014 0.00000 112 3S 0.00002 0.00006 0.00007 0.00085 0.00000 113 3PX 0.00000 0.00007 0.00011 0.00083 0.00000 114 3PY 0.00005 0.00005 -0.00004 0.00003 -0.00006 115 3PZ 0.00000 -0.00002 0.00008 0.00088 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 -0.00002 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 -0.00016 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00012 0.00000 127 2PY 0.00000 0.00000 0.00000 -0.00005 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00009 0.00000 129 3S -0.00001 0.00000 0.00003 0.00016 0.00017 130 3PX -0.00001 0.00000 0.00003 0.00085 0.00002 131 3PY 0.00000 0.00000 -0.00002 -0.00030 0.00035 132 3PZ 0.00002 0.00000 -0.00001 0.00070 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 134 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00001 0.00000 141 19 O 1S -0.00005 -0.00001 0.00000 0.00014 0.00000 142 2S 0.00100 0.00015 -0.00007 -0.00204 0.00000 143 2PX 0.00342 0.00032 0.00000 0.00031 0.00000 144 2PY 0.00034 0.00013 0.00000 -0.00001 0.00000 145 2PZ -0.00006 0.00000 -0.00026 -0.00569 0.00000 146 3S 0.00102 0.00025 -0.00277 -0.01118 -0.00001 147 3PX 0.00170 0.00018 0.00091 0.00433 -0.00012 148 3PY 0.00027 0.00026 -0.00001 0.00001 -0.00003 149 3PZ 0.00093 0.00004 -0.00535 -0.02174 0.00000 150 4XX 0.00007 0.00002 0.00002 -0.00002 0.00000 151 4YY 0.00001 0.00001 0.00000 0.00002 0.00000 152 4ZZ 0.00000 0.00000 0.00009 0.00063 0.00000 153 4XY 0.00013 -0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00009 0.00011 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 157 2S 0.00000 0.00001 0.00000 0.00023 0.00000 158 2PX 0.00003 0.00002 0.00000 0.00023 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00019 0.00000 160 2PZ 0.00001 0.00000 0.00000 0.00030 0.00000 161 3S -0.00007 0.00003 0.00017 0.00154 0.00000 162 3PX 0.00006 0.00004 0.00019 0.00146 0.00000 163 3PY -0.00004 -0.00002 0.00023 0.00136 0.00000 164 3PZ -0.00002 0.00000 -0.00002 -0.00014 0.00000 165 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 167 4ZZ 0.00000 0.00000 0.00000 -0.00006 0.00000 168 4XY 0.00001 0.00000 0.00000 0.00001 0.00000 169 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 172 2S 0.00002 0.00000 0.00000 0.00024 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 174 2S -0.00008 0.00000 -0.00001 -0.00058 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00004 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00008 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00015 0.00000 179 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 180 3S -0.00001 0.00000 0.00002 0.00061 0.00000 181 3PX 0.00000 0.00003 0.00002 0.00058 0.00000 182 3PY -0.00001 0.00002 0.00004 0.00133 0.00000 183 3PZ 0.00001 -0.00002 0.00000 -0.00013 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 186 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 189 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 51 52 53 54 55 51 2S 0.16159 52 7 C 1S 0.00011 2.05154 53 2S -0.00184 -0.01179 0.30601 54 2PX -0.00003 0.00000 0.00000 0.41276 55 2PY -0.00404 0.00000 0.00000 0.00000 0.38130 56 2PZ -0.00343 0.00000 0.00000 0.00000 0.00000 57 3S -0.01200 -0.03454 0.23236 0.00000 0.00000 58 3PX -0.00002 0.00000 0.00000 0.10595 0.00000 59 3PY -0.00500 0.00000 0.00000 0.00000 0.09982 60 3PZ -0.00776 0.00000 0.00000 0.00000 0.00000 61 4XX -0.00005 -0.00143 0.00059 0.00000 0.00000 62 4YY 0.00064 -0.00122 -0.00370 0.00000 0.00000 63 4ZZ -0.00038 -0.00126 -0.00293 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00015 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00028 -0.00172 0.02781 0.06914 0.01234 68 2S -0.00059 -0.00049 0.00883 0.04309 0.00724 69 9 H 1S -0.00037 -0.00173 0.02848 0.06035 0.01178 70 2S -0.00157 -0.00073 0.01184 0.03893 0.00707 71 10 C 1S 0.00000 0.00000 -0.00014 0.00000 -0.00107 72 2S 0.00007 -0.00014 0.00365 0.00000 0.02286 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00031 -0.00107 0.02286 0.00000 0.07804 75 2PZ 0.00005 0.00000 0.00000 0.00000 0.00000 76 3S 0.00119 0.00015 0.00352 0.00000 0.02851 77 3PX 0.00000 0.00000 0.00000 -0.00044 0.00000 78 3PY 0.00300 -0.00142 0.01970 0.00000 0.03464 79 3PZ 0.00021 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 -0.00025 0.00000 -0.00059 81 4YY 0.00000 -0.00011 0.00255 0.00000 0.00259 82 4ZZ 0.00000 0.00000 -0.00022 0.00000 -0.00066 83 4XY 0.00000 0.00000 0.00000 0.00116 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 -0.00012 -0.00010 -0.00032 87 2S -0.00013 0.00013 -0.00218 -0.00156 -0.00464 88 12 H 1S 0.00000 0.00000 -0.00011 -0.00010 -0.00033 89 2S -0.00014 0.00011 -0.00187 -0.00153 -0.00473 90 13 C 1S 0.00011 0.00000 0.00000 0.00000 0.00000 91 2S -0.00172 0.00000 -0.00004 -0.00008 0.00000 92 2PX -0.00167 0.00000 -0.00004 -0.00004 0.00000 93 2PY -0.00496 0.00000 0.00000 0.00000 0.00000 94 2PZ -0.00050 0.00000 -0.00017 -0.00010 0.00000 95 3S -0.01393 0.00004 -0.00027 -0.00093 -0.00001 96 3PX -0.00405 0.00003 0.00000 -0.00025 -0.00003 97 3PY -0.00097 0.00000 -0.00006 -0.00009 0.00005 98 3PZ -0.00126 0.00018 -0.00268 -0.00109 0.00002 99 4XX -0.00037 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00069 0.00000 0.00000 0.00000 0.00000 101 4ZZ -0.00007 0.00000 0.00001 0.00002 0.00000 102 4XY 0.00013 0.00000 0.00000 0.00000 0.00000 103 4XZ -0.00005 0.00000 0.00001 0.00000 0.00000 104 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00074 0.00000 0.00000 0.00000 0.00000 106 2S -0.00427 0.00000 0.00007 0.00008 0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00003 0.00000 -0.00003 0.00000 -0.00012 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00008 0.00000 -0.00009 0.00000 -0.00029 111 2PZ 0.00000 0.00000 -0.00005 0.00000 -0.00022 112 3S 0.00020 0.00002 -0.00027 0.00001 -0.00105 113 3PX 0.00000 0.00000 0.00000 -0.00044 -0.00002 114 3PY -0.00026 0.00007 -0.00095 0.00000 -0.00103 115 3PZ 0.00000 0.00004 -0.00072 -0.00002 -0.00264 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00001 0.00000 0.00005 118 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00001 0.00000 0.00006 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00007 0.00000 0.00031 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00013 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00003 0.00000 0.00000 0.00000 -0.00001 127 2PY 0.00044 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00001 0.00000 -0.00003 -0.00002 0.00000 129 3S 0.00210 0.00001 -0.00031 -0.00002 -0.00023 130 3PX 0.00014 -0.00001 0.00016 0.00009 -0.00032 131 3PY 0.00336 0.00001 -0.00026 -0.00022 0.00006 132 3PZ 0.00004 0.00005 -0.00121 -0.00048 0.00009 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00013 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 142 2S 0.00013 0.00000 0.00000 0.00000 0.00000 143 2PX -0.00017 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00013 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00134 0.00000 -0.00003 -0.00009 0.00000 147 3PX -0.00107 0.00000 -0.00013 -0.00012 -0.00001 148 3PY 0.00072 0.00000 -0.00001 0.00000 -0.00001 149 3PZ 0.00000 0.00000 -0.00007 -0.00017 -0.00001 150 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00016 0.00000 -0.00002 -0.00012 -0.00001 162 3PX -0.00012 0.00000 0.00004 0.00017 0.00002 163 3PY -0.00004 0.00000 0.00001 0.00003 0.00000 164 3PZ -0.00001 0.00000 -0.00003 -0.00020 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00007 0.00000 0.00000 0.00017 -0.00001 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 0.00000 0.00000 0.00000 0.00000 181 3PX -0.00004 0.00000 0.00001 0.00000 -0.00001 182 3PY -0.00004 0.00000 0.00000 -0.00001 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 56 57 58 59 60 56 2PZ 0.38501 57 3S 0.00000 0.30554 58 3PX 0.00000 0.00000 0.08490 59 3PY 0.00000 0.00000 0.00000 0.08708 60 3PZ 0.10522 0.00000 0.00000 0.00000 0.09965 61 4XX 0.00000 0.00047 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.00280 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.00138 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.01678 0.03414 0.04416 0.00779 0.01168 68 2S 0.01079 0.00507 0.04178 0.00616 0.01004 69 9 H 1S 0.02604 0.03145 0.03749 0.00802 0.01756 70 2S 0.01702 0.00443 0.03795 0.00728 0.01775 71 10 C 1S 0.00000 0.00015 0.00000 -0.00142 0.00000 72 2S 0.00000 0.00352 0.00000 0.01970 0.00000 73 2PX 0.00000 0.00000 -0.00044 0.00000 0.00000 74 2PY 0.00000 0.02851 0.00000 0.03464 0.00000 75 2PZ 0.00092 0.00000 0.00000 0.00000 -0.00067 76 3S 0.00000 -0.00164 0.00000 0.02033 0.00000 77 3PX 0.00000 0.00000 -0.00116 0.00000 0.00000 78 3PY 0.00000 0.02033 0.00000 0.01512 0.00000 79 3PZ -0.00067 0.00000 0.00000 0.00000 -0.00405 80 4XX 0.00000 -0.00114 0.00000 -0.00116 0.00000 81 4YY 0.00000 0.00372 0.00000 0.00191 0.00000 82 4ZZ 0.00000 -0.00103 0.00000 -0.00168 0.00000 83 4XY 0.00000 0.00000 0.00074 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00104 0.00000 0.00000 0.00000 0.00074 86 11 H 1S -0.00001 -0.00214 -0.00074 -0.00261 -0.00025 87 2S -0.00007 -0.00751 -0.00278 -0.00824 -0.00008 88 12 H 1S -0.00004 -0.00150 -0.00063 -0.00247 -0.00056 89 2S -0.00040 -0.00509 -0.00264 -0.00784 -0.00109 90 13 C 1S 0.00000 0.00006 0.00007 0.00000 0.00014 91 2S -0.00016 -0.00084 -0.00074 0.00004 -0.00200 92 2PX -0.00026 -0.00026 -0.00010 0.00001 -0.00254 93 2PY 0.00000 0.00000 -0.00005 0.00000 0.00002 94 2PZ -0.00014 -0.00334 0.00024 0.00015 -0.00100 95 3S -0.00015 0.00182 -0.00212 0.00013 0.00207 96 3PX -0.00019 0.00182 -0.00004 -0.00005 -0.00002 97 3PY -0.00023 -0.00019 -0.00016 0.00041 -0.00029 98 3PZ -0.00143 -0.01143 -0.00011 0.00034 -0.00117 99 4XX 0.00000 -0.00002 -0.00003 0.00000 -0.00007 100 4YY 0.00000 -0.00007 -0.00002 0.00000 -0.00009 101 4ZZ 0.00006 0.00019 0.00012 0.00000 0.00043 102 4XY 0.00000 0.00000 0.00000 -0.00003 -0.00001 103 4XZ 0.00007 0.00006 0.00000 0.00000 0.00020 104 4YZ 0.00000 0.00001 0.00000 0.00002 0.00001 105 14 H 1S 0.00000 0.00005 -0.00005 0.00001 0.00017 106 2S 0.00029 0.00076 0.00000 0.00015 0.00195 107 15 C 1S 0.00000 -0.00001 0.00000 0.00007 0.00000 108 2S -0.00006 -0.00067 0.00000 -0.00183 -0.00081 109 2PX 0.00000 -0.00002 -0.00022 -0.00001 0.00000 110 2PY -0.00006 -0.00320 -0.00001 -0.00407 -0.00057 111 2PZ -0.00007 -0.00056 0.00000 -0.00221 -0.00049 112 3S 0.00042 -0.00149 0.00004 -0.00296 0.00124 113 3PX 0.00000 -0.00002 -0.00155 -0.00004 0.00001 114 3PY 0.00224 -0.00686 0.00001 -0.00365 0.00289 115 3PZ -0.00064 -0.00185 -0.00004 -0.00542 -0.00067 116 4XX 0.00000 -0.00008 0.00000 -0.00007 -0.00005 117 4YY 0.00000 0.00026 0.00000 0.00052 0.00001 118 4ZZ 0.00000 -0.00003 0.00000 -0.00031 0.00003 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00001 0.00007 0.00000 0.00019 0.00002 122 16 H 1S 0.00000 0.00008 0.00000 0.00025 0.00001 123 2S 0.00005 0.00119 0.00000 0.00300 0.00021 124 17 C 1S 0.00000 0.00001 0.00000 0.00001 0.00002 125 2S -0.00001 -0.00030 -0.00001 -0.00022 -0.00028 126 2PX 0.00002 0.00014 -0.00001 -0.00048 0.00028 127 2PY -0.00001 -0.00015 0.00011 0.00005 -0.00044 128 2PZ -0.00008 -0.00144 -0.00019 0.00035 -0.00113 129 3S -0.00110 -0.00272 -0.00011 -0.00155 -0.00378 130 3PX 0.00006 0.00113 0.00001 -0.00146 0.00017 131 3PY -0.00095 -0.00154 -0.00019 0.00000 -0.00244 132 3PZ -0.00204 -0.00716 -0.00062 0.00147 -0.00416 133 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 134 4YY 0.00000 0.00002 0.00000 0.00003 -0.00002 135 4ZZ 0.00000 0.00002 0.00001 -0.00001 0.00002 136 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 137 4XZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 138 4YZ 0.00000 -0.00003 0.00000 0.00002 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00001 -0.00002 -0.00004 0.00002 -0.00012 141 19 O 1S 0.00000 0.00001 0.00001 0.00000 0.00000 142 2S 0.00000 -0.00014 -0.00011 -0.00001 -0.00007 143 2PX 0.00000 0.00001 -0.00006 -0.00006 0.00035 144 2PY 0.00000 0.00004 0.00005 -0.00002 -0.00003 145 2PZ 0.00000 0.00002 -0.00021 -0.00008 0.00049 146 3S -0.00013 -0.00141 -0.00083 -0.00003 -0.00123 147 3PX -0.00020 0.00026 -0.00024 -0.00027 0.00191 148 3PY -0.00002 0.00023 0.00019 -0.00018 -0.00021 149 3PZ 0.00004 0.00018 -0.00104 -0.00039 0.00210 150 4XX 0.00000 -0.00001 -0.00001 -0.00001 0.00002 151 4YY 0.00000 0.00002 0.00001 0.00000 -0.00001 152 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00004 153 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 154 4XZ 0.00000 0.00000 0.00002 0.00000 0.00001 155 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 -0.00007 0.00001 0.00004 158 2PX 0.00000 0.00003 -0.00007 -0.00001 0.00007 159 2PY 0.00000 0.00003 0.00000 0.00000 0.00002 160 2PZ 0.00000 -0.00008 -0.00011 0.00002 0.00000 161 3S 0.00003 0.00011 -0.00059 -0.00003 0.00023 162 3PX 0.00002 0.00057 0.00049 0.00008 0.00033 163 3PY 0.00001 0.00015 0.00001 -0.00003 0.00018 164 3PZ 0.00000 -0.00021 -0.00060 0.00010 -0.00007 165 4XX 0.00000 0.00002 0.00002 0.00000 0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00001 -0.00001 0.00000 -0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00004 0.00006 0.00001 0.00003 173 22 H 1S 0.00000 -0.00015 -0.00015 0.00001 0.00000 174 2S 0.00000 -0.00134 0.00044 -0.00009 -0.00003 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00001 0.00001 0.00001 0.00001 177 2PX 0.00000 0.00003 0.00000 -0.00002 0.00001 178 2PY 0.00000 0.00000 -0.00003 -0.00001 0.00003 179 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00002 180 3S 0.00001 0.00016 0.00005 -0.00003 0.00027 181 3PX 0.00002 0.00043 -0.00001 -0.00031 0.00014 182 3PY 0.00001 0.00007 -0.00028 -0.00005 0.00031 183 3PZ 0.00000 0.00010 0.00022 -0.00014 -0.00010 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 4XX 0.00112 62 4YY -0.00013 0.00123 63 4ZZ -0.00003 -0.00010 0.00093 64 4XY 0.00000 0.00000 0.00000 0.00093 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00129 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00318 -0.00087 -0.00067 0.00163 0.00209 68 2S 0.00316 -0.00135 -0.00107 0.00036 0.00050 69 9 H 1S 0.00213 -0.00083 -0.00027 0.00136 0.00277 70 2S 0.00219 -0.00133 -0.00015 0.00031 0.00062 71 10 C 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 72 2S -0.00025 0.00255 -0.00022 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00116 0.00000 74 2PY -0.00059 0.00259 -0.00066 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00114 0.00372 -0.00103 0.00000 0.00000 77 3PX 0.00000 0.00000 0.00000 0.00074 0.00000 78 3PY -0.00116 0.00191 -0.00168 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00001 -0.00001 0.00000 0.00000 0.00000 81 4YY -0.00001 -0.00001 -0.00002 0.00000 0.00000 82 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 -0.00016 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00002 0.00000 0.00005 0.00000 87 2S 0.00006 -0.00014 0.00014 0.00024 -0.00001 88 12 H 1S 0.00000 0.00002 0.00000 0.00004 0.00000 89 2S 0.00007 -0.00009 0.00012 0.00023 -0.00002 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00002 92 2PX 0.00000 0.00000 0.00001 0.00000 0.00003 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00001 -0.00001 0.00002 0.00000 0.00007 95 3S 0.00007 -0.00007 0.00003 0.00000 0.00012 96 3PX 0.00001 -0.00002 0.00005 0.00000 0.00004 97 3PY 0.00001 0.00000 -0.00001 -0.00001 0.00001 98 3PZ 0.00018 -0.00016 0.00009 0.00000 0.00024 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00001 0.00000 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 112 3S 0.00000 0.00001 0.00001 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY -0.00007 0.00003 0.00011 0.00000 0.00000 115 3PZ 0.00007 -0.00002 -0.00003 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00003 0.00002 -0.00005 -0.00001 0.00000 130 3PX 0.00000 0.00001 0.00000 -0.00001 -0.00001 131 3PY 0.00002 0.00003 -0.00007 0.00001 0.00001 132 3PZ 0.00011 -0.00006 -0.00002 0.00001 0.00005 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 0.00000 -0.00001 0.00000 0.00000 147 3PX 0.00002 0.00000 -0.00002 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 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 66 67 68 69 70 66 4YZ 0.00085 67 8 H 1S 0.00044 0.21466 68 2S 0.00008 0.10880 0.15501 69 9 H 1S 0.00066 -0.00050 -0.00744 0.21534 70 2S 0.00013 -0.00735 -0.02040 0.11192 0.15203 71 10 C 1S 0.00000 0.00000 0.00013 0.00000 0.00011 72 2S 0.00000 -0.00012 -0.00218 -0.00011 -0.00187 73 2PX 0.00000 -0.00010 -0.00156 -0.00010 -0.00153 74 2PY 0.00000 -0.00032 -0.00464 -0.00033 -0.00473 75 2PZ 0.00104 -0.00001 -0.00007 -0.00004 -0.00040 76 3S 0.00000 -0.00214 -0.00751 -0.00150 -0.00509 77 3PX 0.00000 -0.00074 -0.00278 -0.00063 -0.00264 78 3PY 0.00000 -0.00261 -0.00824 -0.00247 -0.00784 79 3PZ 0.00074 -0.00025 -0.00008 -0.00056 -0.00109 80 4XX 0.00000 0.00000 0.00006 0.00000 0.00007 81 4YY 0.00000 0.00002 -0.00014 0.00002 -0.00009 82 4ZZ 0.00000 0.00000 0.00014 0.00000 0.00012 83 4XY 0.00000 0.00005 0.00024 0.00004 0.00023 84 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 85 4YZ -0.00010 0.00001 0.00005 0.00002 0.00008 86 11 H 1S 0.00001 -0.00003 -0.00143 0.00000 0.00036 87 2S 0.00005 -0.00143 -0.00710 0.00035 0.00345 88 12 H 1S 0.00002 0.00000 0.00035 -0.00004 -0.00165 89 2S 0.00008 0.00036 0.00345 -0.00165 -0.00732 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 91 2S 0.00000 0.00000 0.00013 0.00000 -0.00027 92 2PX 0.00000 0.00000 0.00016 0.00000 -0.00012 93 2PY 0.00000 0.00000 0.00002 0.00000 0.00001 94 2PZ 0.00000 0.00000 0.00028 -0.00002 -0.00027 95 3S 0.00000 0.00005 0.00103 -0.00030 -0.00198 96 3PX 0.00000 0.00008 0.00083 -0.00006 -0.00055 97 3PY -0.00005 0.00003 0.00035 -0.00003 -0.00005 98 3PZ 0.00000 0.00007 0.00211 -0.00078 -0.00034 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 100 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 101 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 104 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 106 2S 0.00000 0.00000 -0.00018 0.00002 0.00045 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00000 0.00008 0.00000 0.00009 109 2PX 0.00000 0.00000 0.00006 0.00000 0.00001 110 2PY 0.00003 0.00000 0.00012 0.00000 0.00014 111 2PZ 0.00004 0.00000 0.00012 0.00000 0.00016 112 3S 0.00005 0.00000 0.00020 0.00001 0.00036 113 3PX 0.00000 -0.00003 0.00001 -0.00003 -0.00009 114 3PY 0.00004 -0.00008 -0.00016 -0.00008 -0.00001 115 3PZ 0.00012 0.00014 0.00105 0.00013 0.00093 116 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 -0.00001 0.00000 -0.00001 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 121 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00000 -0.00013 0.00000 -0.00014 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00001 126 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 128 2PZ 0.00000 0.00000 0.00005 0.00000 0.00016 129 3S 0.00000 0.00001 0.00012 0.00006 0.00060 130 3PX 0.00000 -0.00001 -0.00032 0.00002 0.00004 131 3PY 0.00001 0.00001 0.00025 -0.00001 -0.00010 132 3PZ 0.00003 0.00003 0.00075 0.00001 0.00138 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00002 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 142 2S 0.00000 0.00000 0.00011 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00027 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00088 0.00000 0.00000 146 3S 0.00000 0.00000 0.00143 0.00000 0.00004 147 3PX 0.00000 0.00003 0.00203 0.00000 0.00006 148 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 149 3PZ 0.00000 -0.00017 0.00486 0.00000 0.00005 150 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 151 4YY 0.00000 0.00000 -0.00006 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00010 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00007 0.00000 0.00000 159 2PY 0.00000 0.00000 -0.00007 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00011 -0.00070 0.00000 0.00002 162 3PX 0.00000 0.00012 0.00040 0.00000 -0.00002 163 3PY 0.00000 0.00003 0.00043 0.00000 -0.00001 164 3PZ 0.00000 -0.00026 -0.00021 0.00000 0.00002 165 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00011 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 -0.00013 0.00000 0.00000 174 2S 0.00000 0.00037 -0.00004 0.00000 0.00002 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 -0.00001 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 180 3S 0.00000 0.00000 -0.00004 0.00000 0.00000 181 3PX 0.00000 0.00000 -0.00023 0.00000 -0.00001 182 3PY 0.00000 0.00000 0.00013 0.00000 0.00000 183 3PZ 0.00000 0.00000 -0.00023 0.00000 -0.00001 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 10 C 1S 2.05154 72 2S -0.01179 0.30601 73 2PX 0.00000 0.00000 0.41276 74 2PY 0.00000 0.00000 0.00000 0.38130 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.38501 76 3S -0.03454 0.23236 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.10595 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.09982 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.10522 80 4XX -0.00143 0.00059 0.00000 0.00000 0.00000 81 4YY -0.00122 -0.00370 0.00000 0.00000 0.00000 82 4ZZ -0.00126 -0.00293 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S -0.00172 0.02781 0.06914 0.01234 0.01678 87 2S -0.00049 0.00883 0.04310 0.00724 0.01079 88 12 H 1S -0.00173 0.02848 0.06035 0.01178 0.02604 89 2S -0.00073 0.01184 0.03893 0.00707 0.01702 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 92 2PX 0.00000 0.00000 0.00000 -0.00001 0.00002 93 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 94 2PZ 0.00000 -0.00003 -0.00002 0.00000 -0.00008 95 3S 0.00001 -0.00031 -0.00002 -0.00023 -0.00110 96 3PX -0.00001 0.00016 0.00009 -0.00032 0.00006 97 3PY 0.00001 -0.00025 -0.00022 0.00006 -0.00095 98 3PZ 0.00005 -0.00121 -0.00048 0.00009 -0.00204 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 15 C 1S 0.00000 -0.00013 0.00000 -0.00010 -0.00094 108 2S -0.00012 0.00326 0.00007 0.00236 0.02109 109 2PX 0.00000 0.00011 0.00050 0.00006 0.00036 110 2PY -0.00013 0.00256 0.00004 -0.00070 0.00986 111 2PZ -0.00091 0.01933 0.00035 0.00992 0.05980 112 3S -0.00007 0.00229 -0.00007 0.00181 0.02078 113 3PX -0.00001 0.00005 0.00285 0.00004 0.00013 114 3PY -0.00035 0.00281 -0.00002 -0.00164 0.00296 115 3PZ -0.00113 0.01501 0.00034 0.00727 0.02281 116 4XX 0.00000 -0.00024 0.00000 -0.00002 -0.00062 117 4YY 0.00000 -0.00022 0.00000 -0.00001 -0.00029 118 4ZZ -0.00008 0.00203 0.00004 0.00101 0.00094 119 4XY 0.00000 0.00000 0.00004 0.00000 0.00001 120 4XZ 0.00000 0.00002 0.00103 0.00001 0.00003 121 4YZ -0.00003 0.00057 0.00001 0.00017 0.00132 122 16 H 1S 0.00000 -0.00011 0.00000 -0.00026 -0.00020 123 2S 0.00011 -0.00184 -0.00003 -0.00404 -0.00342 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00004 -0.00008 0.00000 -0.00016 126 2PX 0.00000 -0.00004 -0.00004 0.00000 -0.00026 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 -0.00017 -0.00010 0.00000 -0.00014 129 3S 0.00004 -0.00027 -0.00093 -0.00001 -0.00015 130 3PX 0.00003 0.00000 -0.00025 -0.00003 -0.00019 131 3PY 0.00000 -0.00006 -0.00009 0.00005 -0.00023 132 3PZ 0.00018 -0.00268 -0.00109 0.00002 -0.00143 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00006 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00001 0.00000 0.00000 0.00007 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00007 0.00008 0.00002 0.00029 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00001 147 3PX 0.00000 0.00001 0.00000 -0.00001 0.00002 148 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 149 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00002 -0.00012 -0.00001 0.00003 162 3PX 0.00000 0.00004 0.00017 0.00002 0.00002 163 3PY 0.00000 0.00001 0.00003 0.00000 0.00001 164 3PZ 0.00000 -0.00003 -0.00020 0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00017 -0.00001 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 76 77 78 79 80 76 3S 0.30554 77 3PX 0.00000 0.08490 78 3PY 0.00000 0.00000 0.08708 79 3PZ 0.00000 0.00000 0.00000 0.09965 80 4XX 0.00047 0.00000 0.00000 0.00000 0.00112 81 4YY -0.00280 0.00000 0.00000 0.00000 -0.00013 82 4ZZ -0.00138 0.00000 0.00000 0.00000 -0.00003 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.03414 0.04416 0.00779 0.01168 0.00318 87 2S 0.00507 0.04178 0.00616 0.01004 0.00316 88 12 H 1S 0.03145 0.03749 0.00801 0.01756 0.00213 89 2S 0.00443 0.03795 0.00728 0.01775 0.00219 90 13 C 1S 0.00001 0.00000 0.00001 0.00002 0.00000 91 2S -0.00030 -0.00001 -0.00022 -0.00028 0.00000 92 2PX 0.00014 -0.00001 -0.00048 0.00028 0.00000 93 2PY -0.00015 0.00011 0.00005 -0.00044 0.00000 94 2PZ -0.00144 -0.00019 0.00035 -0.00113 0.00000 95 3S -0.00272 -0.00011 -0.00155 -0.00378 0.00003 96 3PX 0.00112 0.00001 -0.00146 0.00017 0.00000 97 3PY -0.00154 -0.00019 0.00000 -0.00244 0.00002 98 3PZ -0.00716 -0.00062 0.00147 -0.00416 0.00011 99 4XX -0.00001 0.00000 -0.00003 0.00000 0.00000 100 4YY 0.00002 0.00000 0.00003 -0.00002 0.00000 101 4ZZ 0.00002 0.00001 -0.00001 0.00002 0.00000 102 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000 103 4XZ -0.00001 0.00000 -0.00002 0.00000 0.00000 104 4YZ -0.00003 0.00000 0.00002 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 -0.00004 0.00002 -0.00012 0.00000 107 15 C 1S 0.00063 0.00000 -0.00022 -0.00064 0.00000 108 2S 0.00252 0.00004 0.00198 0.01612 -0.00023 109 2PX 0.00023 0.00120 0.00009 0.00000 0.00000 110 2PY 0.00562 0.00002 0.00006 0.00566 -0.00003 111 2PZ 0.02730 0.00026 0.00641 0.02754 -0.00056 112 3S -0.01106 -0.00018 0.00260 -0.00023 -0.00091 113 3PX 0.00011 0.00375 0.00007 -0.00008 -0.00001 114 3PY 0.00337 -0.00002 -0.00248 -0.00065 0.00001 115 3PZ 0.02165 0.00031 0.00545 0.00966 -0.00106 116 4XX -0.00091 -0.00001 -0.00019 -0.00112 0.00001 117 4YY -0.00125 0.00000 -0.00023 -0.00072 0.00000 118 4ZZ 0.00358 0.00002 0.00076 0.00106 0.00001 119 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 120 4XZ 0.00002 0.00068 0.00000 0.00001 0.00000 121 4YZ 0.00036 0.00000 0.00022 0.00026 -0.00002 122 16 H 1S -0.00331 -0.00001 -0.00080 -0.00233 0.00000 123 2S -0.01200 -0.00002 -0.00500 -0.00776 -0.00005 124 17 C 1S 0.00006 0.00007 0.00000 0.00014 0.00000 125 2S -0.00084 -0.00074 0.00004 -0.00200 0.00000 126 2PX -0.00026 -0.00010 0.00001 -0.00254 0.00000 127 2PY 0.00000 -0.00005 0.00000 0.00002 0.00000 128 2PZ -0.00334 0.00024 0.00015 -0.00100 0.00001 129 3S 0.00182 -0.00212 0.00013 0.00207 0.00007 130 3PX 0.00182 -0.00004 -0.00005 -0.00002 0.00001 131 3PY -0.00019 -0.00016 0.00041 -0.00029 0.00001 132 3PZ -0.01144 -0.00011 0.00034 -0.00117 0.00018 133 4XX -0.00002 -0.00003 0.00000 -0.00007 0.00000 134 4YY -0.00007 -0.00002 0.00000 -0.00009 0.00000 135 4ZZ 0.00019 0.00012 0.00000 0.00043 0.00000 136 4XY 0.00000 0.00000 -0.00003 -0.00001 0.00000 137 4XZ 0.00006 0.00000 0.00000 0.00020 0.00000 138 4YZ 0.00001 0.00000 0.00002 0.00001 0.00000 139 18 H 1S 0.00005 -0.00005 0.00001 0.00017 0.00000 140 2S 0.00076 0.00000 0.00016 0.00195 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00001 0.00001 0.00001 0.00000 143 2PX 0.00003 0.00000 -0.00002 0.00001 0.00000 144 2PY 0.00000 -0.00003 -0.00001 0.00003 0.00000 145 2PZ 0.00000 0.00002 -0.00002 -0.00002 0.00000 146 3S 0.00016 0.00005 -0.00003 0.00027 0.00000 147 3PX 0.00043 -0.00001 -0.00031 0.00014 0.00000 148 3PY 0.00007 -0.00028 -0.00005 0.00031 0.00000 149 3PZ 0.00010 0.00022 -0.00014 -0.00010 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 -0.00007 0.00001 0.00004 0.00000 158 2PX 0.00003 -0.00007 -0.00001 0.00007 0.00000 159 2PY 0.00003 0.00000 0.00000 0.00002 0.00000 160 2PZ -0.00008 -0.00011 0.00002 0.00000 0.00000 161 3S 0.00011 -0.00059 -0.00003 0.00023 0.00000 162 3PX 0.00057 0.00049 0.00008 0.00033 0.00000 163 3PY 0.00015 0.00001 -0.00003 0.00018 0.00000 164 3PZ -0.00021 -0.00060 0.00010 -0.00007 0.00000 165 4XX 0.00002 0.00002 0.00000 0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00004 0.00006 0.00001 0.00003 0.00000 173 22 H 1S -0.00015 -0.00015 0.00001 0.00000 0.00000 174 2S -0.00134 0.00044 -0.00008 -0.00003 0.00001 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 0.00049 0.00000 180 3S -0.00141 -0.00083 -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 0.00210 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 81 82 83 84 85 81 4YY 0.00123 82 4ZZ -0.00010 0.00093 83 4XY 0.00000 0.00000 0.00093 84 4XZ 0.00000 0.00000 0.00000 0.00129 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 86 11 H 1S -0.00087 -0.00067 0.00163 0.00209 0.00044 87 2S -0.00135 -0.00107 0.00036 0.00050 0.00008 88 12 H 1S -0.00083 -0.00027 0.00136 0.00277 0.00066 89 2S -0.00133 -0.00015 0.00031 0.00062 0.00013 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00002 -0.00005 -0.00001 0.00000 0.00000 96 3PX 0.00001 0.00000 -0.00001 -0.00001 0.00000 97 3PY 0.00003 -0.00007 0.00001 0.00001 0.00001 98 3PZ -0.00006 -0.00002 0.00001 0.00005 0.00003 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 -0.00007 0.00000 0.00000 -0.00003 108 2S -0.00017 0.00193 0.00000 0.00002 0.00061 109 2PX 0.00000 0.00005 0.00005 0.00099 0.00001 110 2PY -0.00001 0.00092 0.00000 0.00001 0.00016 111 2PZ -0.00042 0.00137 0.00001 0.00003 0.00121 112 3S -0.00036 0.00262 0.00000 0.00001 0.00026 113 3PX 0.00000 0.00002 0.00007 0.00049 0.00000 114 3PY -0.00029 0.00048 0.00000 0.00000 0.00033 115 3PZ -0.00064 0.00096 0.00000 0.00001 0.00022 116 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00001 117 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 118 4ZZ -0.00006 0.00001 0.00000 -0.00001 -0.00004 119 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 120 4XZ 0.00000 0.00000 0.00003 -0.00013 0.00000 121 4YZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 122 16 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00005 123 2S 0.00064 -0.00038 0.00000 0.00000 0.00015 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00002 0.00000 126 2PX 0.00000 0.00001 0.00000 0.00003 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ -0.00001 0.00002 0.00000 0.00007 0.00000 129 3S -0.00007 0.00003 0.00000 0.00012 0.00000 130 3PX -0.00002 0.00005 0.00000 0.00004 0.00000 131 3PY 0.00000 -0.00001 -0.00001 0.00001 -0.00005 132 3PZ -0.00016 0.00009 0.00000 0.00024 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 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 86 87 88 89 90 86 11 H 1S 0.21466 87 2S 0.10880 0.15501 88 12 H 1S -0.00050 -0.00744 0.21534 89 2S -0.00735 -0.02040 0.11192 0.15203 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 2.05399 91 2S 0.00000 0.00000 0.00000 0.00001 -0.01374 92 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 -0.00004 0.00000 94 2PZ 0.00000 0.00005 0.00000 0.00016 0.00000 95 3S 0.00001 0.00012 0.00006 0.00060 -0.03163 96 3PX -0.00001 -0.00032 0.00002 0.00004 0.00000 97 3PY 0.00001 0.00025 -0.00001 -0.00010 0.00000 98 3PZ 0.00003 0.00075 0.00001 0.00138 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 -0.00137 100 4YY 0.00000 0.00000 0.00000 0.00000 -0.00138 101 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00099 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00206 106 2S 0.00000 0.00002 0.00000 0.00000 -0.00148 107 15 C 1S 0.00000 0.00016 0.00000 0.00014 0.00000 108 2S -0.00013 -0.00282 -0.00014 -0.00251 0.00000 109 2PX -0.00011 -0.00274 -0.00007 -0.00117 0.00000 110 2PY 0.00000 -0.00003 0.00000 -0.00002 0.00000 111 2PZ -0.00036 -0.00481 -0.00041 -0.00596 0.00000 112 3S -0.00123 -0.00921 -0.00181 -0.00648 0.00002 113 3PX 0.00007 -0.00259 0.00006 -0.00098 0.00009 114 3PY 0.00007 -0.00002 0.00006 0.00010 0.00005 115 3PZ -0.00310 -0.00718 -0.00257 -0.00928 0.00003 116 4XX 0.00001 0.00028 0.00000 0.00016 0.00000 117 4YY 0.00000 -0.00011 0.00000 -0.00015 0.00000 118 4ZZ 0.00004 0.00000 0.00006 0.00020 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00006 0.00027 0.00004 0.00022 0.00000 121 4YZ 0.00000 -0.00002 0.00000 -0.00002 0.00000 122 16 H 1S -0.00001 -0.00033 -0.00001 -0.00044 0.00000 123 2S -0.00028 -0.00059 -0.00037 -0.00157 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 125 2S 0.00000 0.00013 0.00000 -0.00027 -0.00078 126 2PX 0.00000 0.00016 0.00000 -0.00012 0.00000 127 2PY 0.00000 0.00002 0.00000 0.00001 -0.00373 128 2PZ 0.00000 0.00028 -0.00002 -0.00027 0.00000 129 3S 0.00005 0.00103 -0.00030 -0.00198 0.00004 130 3PX 0.00008 0.00083 -0.00006 -0.00055 0.00000 131 3PY 0.00003 0.00035 -0.00003 -0.00005 -0.00157 132 3PZ 0.00007 0.00211 -0.00078 -0.00034 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00002 0.00000 134 4YY 0.00000 0.00000 0.00000 -0.00001 -0.00033 135 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 138 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 140 2S 0.00000 -0.00018 0.00002 0.00045 0.00022 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00004 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00023 0.00000 -0.00001 0.00000 148 3PY 0.00000 0.00013 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00023 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 158 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00011 -0.00070 0.00000 0.00002 0.00000 162 3PX 0.00012 0.00040 0.00000 -0.00002 0.00000 163 3PY 0.00003 0.00043 0.00000 -0.00001 0.00000 164 3PZ -0.00026 -0.00021 0.00000 0.00002 0.00000 165 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00011 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 174 2S 0.00037 -0.00004 0.00000 0.00002 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 0.00000 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00088 0.00000 0.00000 0.00000 180 3S 0.00000 0.00143 0.00000 0.00004 0.00000 181 3PX 0.00003 0.00203 0.00000 0.00006 0.00000 182 3PY 0.00000 0.00004 0.00000 0.00000 0.00000 183 3PZ -0.00017 0.00486 0.00000 0.00005 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 91 92 93 94 95 91 2S 0.32469 92 2PX 0.00000 0.38944 93 2PY 0.00000 0.00000 0.42584 94 2PZ 0.00000 0.00000 0.00000 0.35073 95 3S 0.21601 0.00000 0.00000 0.00000 0.27551 96 3PX 0.00000 0.08855 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.07830 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.12218 0.00000 99 4XX -0.00191 0.00000 0.00000 0.00000 -0.00028 100 4YY -0.00115 0.00000 0.00000 0.00000 -0.00160 101 4ZZ -0.00898 0.00000 0.00000 0.00000 -0.00539 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.03202 0.05313 0.03093 0.01356 0.04354 106 2S 0.01443 0.03449 0.01921 0.00870 0.03185 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 108 2S -0.00009 -0.00007 -0.00026 -0.00002 -0.00152 109 2PX -0.00015 -0.00002 -0.00033 -0.00007 0.00037 110 2PY -0.00023 -0.00007 -0.00048 -0.00002 -0.00555 111 2PZ -0.00004 -0.00008 -0.00008 -0.00001 0.00026 112 3S -0.00078 -0.00164 -0.00121 -0.00008 -0.00352 113 3PX -0.00144 -0.00024 -0.00306 -0.00047 0.00070 114 3PY -0.00124 -0.00059 0.00013 0.00033 -0.00969 115 3PZ -0.00045 -0.00075 -0.00075 -0.00044 0.00009 116 4XX 0.00000 -0.00001 -0.00001 0.00002 -0.00009 117 4YY 0.00002 0.00002 0.00008 0.00000 0.00042 118 4ZZ 0.00000 0.00001 -0.00001 0.00000 -0.00008 119 4XY 0.00001 0.00000 0.00008 0.00001 0.00007 120 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00001 0.00002 0.00000 0.00003 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00017 123 2S 0.00013 0.00003 0.00044 0.00001 0.00210 124 17 C 1S -0.00078 0.00000 -0.00373 0.00000 0.00004 125 2S 0.01375 0.00000 0.04897 0.00000 0.00988 126 2PX 0.00000 0.01022 0.00000 0.00000 0.00000 127 2PY 0.04897 0.00000 0.10531 0.00000 0.03267 128 2PZ 0.00000 0.00000 0.00000 0.03041 0.00000 129 3S 0.00988 0.00000 0.03267 0.00000 -0.01182 130 3PX 0.00000 0.01661 0.00000 0.00000 0.00000 131 3PY 0.02385 0.00000 0.01501 0.00000 0.00993 132 3PZ 0.00000 0.00000 0.00000 0.04432 0.00000 133 4XX -0.00071 0.00000 -0.00161 0.00000 -0.00187 134 4YY 0.00363 0.00000 0.00206 0.00000 0.00373 135 4ZZ -0.00053 0.00000 -0.00117 0.00000 -0.00103 136 4XY 0.00000 0.00269 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00270 0.00000 139 18 H 1S -0.00020 -0.00011 -0.00061 -0.00003 -0.00326 140 2S -0.00291 -0.00195 -0.00808 -0.00047 -0.01125 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00002 0.00000 0.00000 0.00009 147 3PX 0.00001 0.00005 0.00000 0.00000 0.00050 148 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 162 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.00003 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00011 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00006 183 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 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 3PX 0.07833 97 3PY 0.00000 0.05822 98 3PZ 0.00000 0.00000 0.14297 99 4XX 0.00000 0.00000 0.00000 0.00099 100 4YY 0.00000 0.00000 0.00000 -0.00013 0.00088 101 4ZZ 0.00000 0.00000 0.00000 0.00009 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.02348 0.01319 0.00594 0.00144 -0.00054 106 2S 0.02284 0.00964 0.00557 0.00190 -0.00079 107 15 C 1S -0.00006 0.00003 -0.00002 0.00000 0.00000 108 2S -0.00045 -0.00223 -0.00016 0.00000 0.00001 109 2PX 0.00031 0.00004 -0.00021 0.00000 0.00003 110 2PY -0.00073 -0.00460 -0.00017 0.00000 0.00003 111 2PZ -0.00012 0.00056 -0.00094 0.00000 0.00001 112 3S -0.00314 -0.00119 0.00052 0.00001 0.00006 113 3PX -0.00010 -0.00149 -0.00040 0.00007 0.00005 114 3PY -0.00180 -0.00162 0.00067 0.00003 0.00008 115 3PZ -0.00083 0.00062 -0.00312 0.00002 0.00001 116 4XX -0.00014 -0.00010 0.00024 0.00000 0.00000 117 4YY 0.00006 0.00051 0.00001 0.00000 0.00000 118 4ZZ 0.00017 -0.00018 -0.00012 0.00000 0.00000 119 4XY 0.00001 0.00011 0.00003 0.00000 0.00000 120 4XZ 0.00001 0.00001 0.00005 0.00000 0.00000 121 4YZ 0.00003 0.00003 0.00000 0.00000 0.00000 122 16 H 1S 0.00002 0.00035 0.00000 0.00000 0.00000 123 2S 0.00014 0.00336 0.00004 0.00000 -0.00001 124 17 C 1S 0.00000 -0.00157 0.00000 0.00000 -0.00033 125 2S 0.00000 0.02385 0.00000 -0.00071 0.00363 126 2PX 0.01661 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00000 0.01501 0.00000 -0.00161 0.00206 128 2PZ 0.00000 0.00000 0.04432 0.00000 0.00000 129 3S 0.00000 0.00993 0.00000 -0.00187 0.00373 130 3PX 0.02635 0.00000 0.00000 0.00000 0.00000 131 3PY 0.00000 0.00081 0.00000 -0.00162 0.00071 132 3PZ 0.00000 0.00000 0.07345 0.00000 0.00000 133 4XX 0.00000 -0.00162 0.00000 0.00003 -0.00002 134 4YY 0.00000 0.00071 0.00000 -0.00002 -0.00004 135 4ZZ 0.00000 -0.00100 0.00000 0.00001 -0.00006 136 4XY 0.00087 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00146 0.00000 0.00000 139 18 H 1S -0.00020 -0.00352 -0.00005 0.00000 0.00002 140 2S -0.00174 -0.01326 -0.00032 0.00022 -0.00018 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00008 0.00001 0.00000 0.00000 0.00000 144 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ -0.00001 0.00000 0.00001 0.00000 0.00000 146 3S 0.00053 0.00006 -0.00004 0.00000 0.00000 147 3PX 0.00131 0.00016 0.00000 0.00000 0.00000 148 3PY -0.00011 -0.00001 -0.00001 0.00000 0.00000 149 3PZ -0.00013 -0.00001 0.00011 0.00000 0.00000 150 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00003 0.00001 0.00000 0.00000 0.00000 162 3PX -0.00001 0.00002 0.00001 0.00000 0.00000 163 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 164 3PZ -0.00005 0.00000 -0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00006 0.00000 -0.00001 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00010 0.00002 -0.00002 0.00000 0.00000 181 3PX 0.00029 0.00007 -0.00004 0.00000 0.00000 182 3PY 0.00015 0.00001 0.00001 0.00000 0.00000 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 101 102 103 104 105 101 4ZZ 0.00081 102 4XY 0.00000 0.00146 103 4XZ 0.00000 0.00000 0.00054 104 4YZ 0.00000 0.00000 0.00000 0.00087 105 14 H 1S -0.00053 0.00309 0.00102 0.00080 0.21538 106 2S -0.00010 0.00068 0.00016 0.00017 0.11173 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00002 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00005 0.00000 0.00002 0.00000 110 2PY 0.00000 0.00006 0.00000 0.00002 0.00000 111 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 112 3S 0.00000 0.00017 0.00000 0.00005 0.00008 113 3PX 0.00000 0.00006 0.00000 0.00007 0.00015 114 3PY 0.00000 0.00015 0.00001 0.00004 0.00004 115 3PZ 0.00001 0.00006 -0.00001 -0.00002 0.00004 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00053 0.00000 0.00000 0.00000 -0.00020 126 2PX 0.00000 0.00269 0.00000 0.00000 -0.00011 127 2PY -0.00117 0.00000 0.00000 0.00000 -0.00061 128 2PZ 0.00000 0.00000 0.00000 0.00270 -0.00003 129 3S -0.00103 0.00000 0.00000 0.00000 -0.00326 130 3PX 0.00000 0.00087 0.00000 0.00000 -0.00020 131 3PY -0.00100 0.00000 0.00000 0.00000 -0.00352 132 3PZ 0.00000 0.00000 0.00000 0.00146 -0.00005 133 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 134 4YY -0.00006 0.00000 0.00000 0.00000 0.00002 135 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 -0.00029 0.00000 0.00000 0.00007 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00005 0.00002 139 18 H 1S 0.00000 0.00007 0.00000 0.00002 -0.00001 140 2S 0.00013 0.00031 0.00000 0.00008 -0.00081 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 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 106 107 108 109 110 106 2S 0.15412 107 15 C 1S 0.00000 2.05302 108 2S 0.00009 -0.01117 0.30961 109 2PX 0.00025 0.00000 0.00000 0.38956 110 2PY 0.00017 0.00000 0.00000 0.00000 0.41078 111 2PZ 0.00008 0.00000 0.00000 0.00000 0.00000 112 3S 0.00125 -0.04060 0.24167 0.00000 0.00000 113 3PX 0.00184 0.00000 0.00000 0.09082 0.00000 114 3PY 0.00093 0.00000 0.00000 0.00000 0.09050 115 3PZ 0.00059 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00001 -0.00109 -0.00495 0.00000 0.00000 117 4YY -0.00002 -0.00138 0.00068 0.00000 0.00000 118 4ZZ 0.00000 -0.00108 -0.00492 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00180 0.02859 0.00005 0.09912 123 2S -0.00013 -0.00126 0.01167 0.00006 0.06378 124 17 C 1S 0.00022 0.00000 -0.00017 -0.00095 -0.00024 125 2S -0.00291 -0.00020 0.00481 0.01895 0.00436 126 2PX -0.00195 -0.00083 0.01582 0.02892 0.01089 127 2PY -0.00807 -0.00023 0.00478 0.01400 -0.00065 128 2PZ -0.00047 -0.00023 0.00444 0.01445 0.00306 129 3S -0.01125 0.00107 0.00018 0.02071 0.00897 130 3PX -0.00174 0.00027 0.00758 0.00592 0.00540 131 3PY -0.01326 -0.00026 0.00108 0.01066 0.00085 132 3PZ -0.00032 0.00006 0.00220 0.00631 0.00156 133 4XX 0.00022 -0.00004 0.00104 -0.00047 0.00092 134 4YY -0.00018 0.00000 -0.00025 -0.00043 -0.00010 135 4ZZ 0.00013 0.00000 -0.00002 -0.00003 0.00001 136 4XY 0.00031 -0.00005 0.00073 0.00092 0.00001 137 4XZ 0.00000 -0.00003 0.00058 0.00070 0.00047 138 4YZ 0.00008 -0.00001 0.00020 0.00056 0.00000 139 18 H 1S -0.00081 0.00000 -0.00009 -0.00038 0.00000 140 2S -0.00496 0.00015 -0.00190 -0.00682 0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 0.00000 0.00000 0.00000 0.00000 147 3PX -0.00004 0.00000 0.00001 0.00002 0.00002 148 3PY 0.00000 0.00000 0.00001 0.00000 0.00002 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00003 0.00015 0.00002 162 3PX 0.00000 0.00000 0.00002 0.00006 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00008 0.00000 164 3PZ 0.00000 0.00000 0.00001 0.00005 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00003 0.00008 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 -0.00001 -0.00003 0.00000 177 2PX 0.00000 0.00000 -0.00003 -0.00020 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 180 3S 0.00000 0.00001 -0.00047 -0.00202 0.00000 181 3PX 0.00000 0.00005 -0.00163 -0.00558 -0.00006 182 3PY 0.00000 0.00000 -0.00003 -0.00005 -0.00006 183 3PZ 0.00000 0.00001 -0.00012 -0.00042 -0.00001 184 4XX 0.00000 0.00000 0.00001 0.00009 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 0.00001 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 111 112 113 114 115 111 2PZ 0.38512 112 3S 0.00000 0.37838 113 3PX 0.00000 0.00000 0.07328 114 3PY 0.00000 0.00000 0.00000 0.08221 115 3PZ 0.09718 0.00000 0.00000 0.00000 0.08420 116 4XX 0.00000 -0.00405 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00227 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00481 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00004 0.04019 0.00006 0.05107 0.00004 123 2S 0.00006 0.02262 0.00006 0.04846 0.00004 124 17 C 1S -0.00025 -0.00033 -0.00109 -0.00053 -0.00028 125 2S 0.00528 0.00593 0.01266 0.00510 0.00354 126 2PX 0.01434 0.02106 0.00601 0.00616 0.00645 127 2PY 0.00375 0.00301 0.00895 -0.00112 0.00235 128 2PZ -0.00014 0.00578 0.00773 0.00172 -0.00121 129 3S 0.00235 -0.02555 0.01244 0.00422 -0.00179 130 3PX 0.00421 0.00345 -0.00137 0.00199 0.00111 131 3PY 0.00323 -0.00083 0.00771 0.00106 0.00222 132 3PZ -0.00022 0.00154 0.00453 0.00072 -0.00111 133 4XX 0.00088 0.00165 -0.00021 0.00058 0.00069 134 4YY -0.00012 -0.00058 -0.00057 -0.00044 -0.00018 135 4ZZ -0.00009 -0.00022 0.00029 -0.00014 -0.00034 136 4XY 0.00058 0.00052 0.00011 0.00004 0.00015 137 4XZ 0.00000 0.00021 0.00006 0.00007 0.00013 138 4YZ 0.00000 0.00010 0.00014 0.00004 0.00005 139 18 H 1S -0.00010 -0.00267 -0.00306 -0.00001 -0.00071 140 2S -0.00198 -0.00980 -0.01162 -0.00001 -0.00320 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00002 0.00000 -0.00002 0.00000 143 2PX 0.00000 -0.00002 0.00002 -0.00007 0.00000 144 2PY 0.00000 -0.00001 0.00007 -0.00001 0.00000 145 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 146 3S 0.00000 -0.00045 -0.00013 -0.00030 -0.00006 147 3PX 0.00000 -0.00017 0.00021 -0.00052 0.00001 148 3PY 0.00000 -0.00023 0.00057 -0.00007 0.00003 149 3PZ 0.00000 -0.00002 -0.00001 -0.00006 0.00008 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 153 4XY 0.00000 -0.00001 0.00000 -0.00001 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00003 0.00003 -0.00002 -0.00001 158 2PX 0.00000 0.00014 0.00000 0.00001 -0.00005 159 2PY 0.00000 0.00000 -0.00004 -0.00002 0.00000 160 2PZ 0.00000 -0.00001 0.00002 -0.00001 0.00002 161 3S 0.00000 0.00023 0.00050 -0.00004 -0.00006 162 3PX -0.00001 -0.00006 -0.00005 -0.00031 -0.00012 163 3PY 0.00000 -0.00046 0.00022 0.00000 0.00002 164 3PZ 0.00003 0.00019 0.00018 0.00007 0.00035 165 4XX 0.00000 -0.00005 -0.00004 -0.00004 0.00000 166 4YY 0.00000 -0.00001 0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00002 0.00001 0.00002 0.00000 168 4XY 0.00000 -0.00001 -0.00002 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00021 -0.00012 -0.00009 0.00000 173 22 H 1S 0.00000 0.00006 0.00000 0.00005 -0.00002 174 2S -0.00003 0.00180 0.00033 0.00087 -0.00049 175 23 O 1S 0.00000 -0.00001 -0.00004 -0.00001 0.00000 176 2S 0.00000 0.00037 0.00047 0.00010 -0.00006 177 2PX 0.00000 -0.00311 -0.00311 -0.00023 -0.00019 178 2PY 0.00000 -0.00008 0.00014 -0.00009 -0.00001 179 2PZ 0.00000 -0.00049 -0.00014 -0.00004 0.00064 180 3S 0.00006 0.00023 -0.00002 0.00035 -0.00020 181 3PX -0.00004 -0.01733 -0.01125 -0.00090 -0.00063 182 3PY -0.00001 -0.00038 0.00047 -0.00037 -0.00006 183 3PZ 0.00031 -0.00263 -0.00074 -0.00016 0.00380 184 4XX 0.00000 -0.00007 0.00039 0.00000 0.00001 185 4YY 0.00000 0.00012 -0.00014 0.00000 0.00002 186 4ZZ 0.00000 -0.00002 -0.00006 0.00000 -0.00001 187 4XY 0.00000 0.00002 0.00003 -0.00006 0.00000 188 4XZ 0.00000 -0.00001 0.00001 0.00000 0.00001 189 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 116 117 118 119 120 116 4XX 0.00139 117 4YY -0.00022 0.00185 118 4ZZ -0.00001 -0.00024 0.00144 119 4XY 0.00000 0.00000 0.00000 0.00068 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00116 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S -0.00104 0.00772 -0.00109 0.00001 0.00000 123 2S -0.00253 0.00694 -0.00278 0.00000 0.00000 124 17 C 1S -0.00005 0.00000 0.00000 -0.00004 -0.00005 125 2S 0.00114 -0.00021 -0.00019 0.00077 0.00086 126 2PX -0.00054 -0.00021 -0.00012 0.00091 0.00108 127 2PY 0.00084 -0.00009 0.00002 0.00001 0.00053 128 2PZ 0.00100 -0.00006 -0.00010 0.00056 0.00000 129 3S 0.00198 -0.00141 0.00029 0.00036 0.00046 130 3PX -0.00064 -0.00051 0.00068 0.00007 0.00014 131 3PY 0.00057 -0.00017 -0.00019 -0.00002 0.00018 132 3PZ 0.00125 -0.00015 -0.00063 0.00012 0.00021 133 4XX 0.00005 -0.00008 0.00000 -0.00005 -0.00001 134 4YY -0.00004 0.00002 -0.00001 0.00000 -0.00001 135 4ZZ -0.00004 0.00000 0.00001 -0.00002 0.00000 136 4XY -0.00001 0.00000 -0.00006 0.00000 0.00000 137 4XZ 0.00002 -0.00004 0.00000 0.00002 0.00001 138 4YZ -0.00007 0.00000 0.00000 0.00000 0.00001 139 18 H 1S 0.00003 0.00000 0.00001 0.00000 0.00001 140 2S 0.00022 -0.00021 0.00020 0.00000 -0.00005 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX -0.00001 0.00000 0.00001 -0.00001 0.00000 163 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 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 0.00002 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 0.00004 0.00001 -0.00001 0.00000 -0.00001 181 3PX 0.00061 -0.00004 -0.00003 -0.00002 -0.00003 182 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00002 0.00000 0.00000 0.00000 0.00001 184 4XX 0.00001 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 121 122 123 124 125 121 4YZ 0.00068 122 16 H 1S 0.00001 0.21819 123 2S 0.00000 0.11516 0.16159 124 17 C 1S -0.00001 0.00000 0.00011 2.05399 125 2S 0.00023 -0.00011 -0.00172 -0.01374 0.32469 126 2PX 0.00059 -0.00013 -0.00167 0.00000 0.00000 127 2PY 0.00000 -0.00035 -0.00496 0.00000 0.00000 128 2PZ 0.00000 -0.00004 -0.00050 0.00000 0.00000 129 3S 0.00009 -0.00424 -0.01393 -0.03163 0.21601 130 3PX 0.00011 -0.00169 -0.00405 0.00000 0.00000 131 3PY -0.00002 0.00025 -0.00097 0.00000 0.00000 132 3PZ 0.00004 -0.00050 -0.00126 0.00000 0.00000 133 4XX 0.00001 -0.00001 -0.00037 -0.00137 -0.00191 134 4YY 0.00000 0.00006 0.00069 -0.00138 -0.00115 135 4ZZ 0.00000 0.00000 -0.00007 -0.00099 -0.00898 136 4XY 0.00000 0.00004 0.00013 0.00000 0.00000 137 4XZ 0.00000 -0.00001 -0.00005 0.00000 0.00000 138 4YZ 0.00000 0.00001 0.00003 0.00000 0.00000 139 18 H 1S 0.00000 -0.00001 -0.00074 -0.00206 0.03202 140 2S 0.00000 -0.00087 -0.00427 -0.00148 0.01443 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00001 0.00000 0.00000 147 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 148 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 -0.00016 0.00000 0.00000 162 3PX 0.00000 0.00000 -0.00012 0.00000 0.00000 163 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 164 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00007 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 176 2S 0.00000 0.00000 0.00013 0.00000 0.00000 177 2PX 0.00000 0.00000 -0.00017 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00013 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00134 0.00000 0.00000 181 3PX 0.00000 -0.00012 -0.00107 0.00000 0.00001 182 3PY 0.00000 -0.00003 0.00072 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 185 4YY 0.00000 0.00000 -0.00001 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 126 127 128 129 130 126 2PX 0.38944 127 2PY 0.00000 0.42584 128 2PZ 0.00000 0.00000 0.35073 129 3S 0.00000 0.00000 0.00000 0.27551 130 3PX 0.08855 0.00000 0.00000 0.00000 0.07833 131 3PY 0.00000 0.07830 0.00000 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.12218 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 -0.00028 0.00000 134 4YY 0.00000 0.00000 0.00000 -0.00160 0.00000 135 4ZZ 0.00000 0.00000 0.00000 -0.00539 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.05312 0.03093 0.01355 0.04354 0.02348 140 2S 0.03449 0.01921 0.00870 0.03185 0.02284 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00003 0.00010 147 3PX 0.00000 0.00000 0.00000 0.00011 0.00029 148 3PY 0.00000 0.00000 0.00000 0.00006 0.00015 149 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 -0.00002 -0.00003 162 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00005 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00001 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 -0.00004 -0.00006 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 0.00003 0.00008 178 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 179 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 180 3S 0.00002 0.00000 0.00000 0.00009 0.00053 181 3PX 0.00005 0.00000 0.00000 0.00050 0.00131 182 3PY 0.00000 0.00000 0.00000 -0.00007 -0.00011 183 3PZ 0.00000 0.00000 0.00000 -0.00008 -0.00013 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 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 131 132 133 134 135 131 3PY 0.05821 132 3PZ 0.00000 0.14297 133 4XX 0.00000 0.00000 0.00099 134 4YY 0.00000 0.00000 -0.00013 0.00088 135 4ZZ 0.00000 0.00000 0.00009 0.00000 0.00081 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.01319 0.00594 0.00144 -0.00054 -0.00053 140 2S 0.00964 0.00557 0.00190 -0.00079 -0.00010 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00002 -0.00002 0.00000 0.00000 0.00000 147 3PX 0.00007 -0.00004 0.00000 0.00000 0.00000 148 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 163 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 180 3S 0.00006 -0.00004 0.00000 0.00000 0.00000 181 3PX 0.00016 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 183 3PZ -0.00001 0.00011 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 136 137 138 139 140 136 4XY 0.00146 137 4XZ 0.00000 0.00054 138 4YZ 0.00000 0.00000 0.00087 139 18 H 1S 0.00309 0.00102 0.00080 0.21538 140 2S 0.00068 0.00016 0.00017 0.11173 0.15412 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 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 0.00000 0.00000 0.00000 -0.00004 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 141 142 143 144 145 141 19 O 1S 2.07574 142 2S -0.04131 0.49703 143 2PX 0.00000 0.00000 0.60699 144 2PY 0.00000 0.00000 0.00000 0.66108 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.76269 146 3S -0.04182 0.45745 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.18550 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21354 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.25786 150 4XX -0.00054 -0.00059 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00479 0.00000 0.00000 0.00000 152 4ZZ -0.00042 -0.00476 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 -0.00001 -0.00005 -0.00024 -0.00005 157 2S -0.00002 0.00039 0.00260 0.01346 0.00248 158 2PX -0.00014 0.00284 -0.00004 0.01216 0.00215 159 2PY -0.00046 0.00900 0.01028 0.02443 0.01036 160 2PZ -0.00011 0.00219 0.00212 0.01041 -0.00029 161 3S 0.00105 -0.01587 0.00154 0.01018 0.00184 162 3PX 0.00014 -0.00153 -0.00046 0.00464 0.00168 163 3PY -0.00018 0.00079 0.00416 0.00047 0.00573 164 3PZ 0.00006 -0.00073 0.00203 0.00379 0.00342 165 4XX 0.00001 -0.00034 0.00002 0.00013 0.00034 166 4YY -0.00009 0.00211 0.00159 -0.00054 0.00171 167 4ZZ 0.00001 -0.00022 0.00019 -0.00003 0.00011 168 4XY -0.00005 0.00105 -0.00009 0.00251 0.00143 169 4XZ -0.00001 0.00021 0.00000 0.00095 -0.00001 170 4YZ -0.00006 0.00116 0.00135 0.00243 -0.00005 171 21 H 1S 0.00000 -0.00007 -0.00022 -0.00004 0.00002 172 2S 0.00008 -0.00145 -0.00474 -0.00110 0.00071 173 22 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00027 174 2S 0.00003 -0.00041 0.00081 -0.00088 -0.00828 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00001 0.00000 -0.00010 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00002 0.00041 0.00000 -0.00125 0.00000 181 3PX 0.00000 0.00000 -0.00014 0.00000 0.00000 182 3PY 0.00003 -0.00073 0.00000 -0.00639 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 0.00002 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 146 147 148 149 150 146 3S 0.78378 147 3PX 0.00000 0.23649 148 3PY 0.00000 0.00000 0.27752 149 3PZ 0.00000 0.00000 0.00000 0.35381 150 4XX -0.00171 0.00000 0.00000 0.00000 0.00107 151 4YY -0.01358 0.00000 0.00000 0.00000 -0.00009 152 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00091 -0.00028 -0.00313 -0.00035 0.00000 157 2S -0.01551 0.00288 0.03082 0.00340 -0.00009 158 2PX 0.00294 -0.00334 0.01547 0.00144 -0.00011 159 2PY 0.00817 0.00878 0.01976 0.01174 -0.00046 160 2PZ 0.00282 0.00126 0.01404 -0.00476 -0.00002 161 3S -0.06251 0.00081 0.02257 0.00196 0.00010 162 3PX -0.00478 -0.00080 0.00709 0.00226 -0.00041 163 3PY -0.00290 0.00442 -0.00002 0.00899 -0.00033 164 3PZ -0.00343 0.00311 0.00606 0.00953 -0.00015 165 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 166 4YY 0.00645 0.00194 -0.00101 0.00253 -0.00013 167 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 168 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 169 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 170 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 171 21 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 172 2S -0.00377 -0.01775 -0.00269 0.00321 0.00088 173 22 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 174 2S -0.00424 0.00398 -0.00298 -0.03300 -0.00028 175 23 O 1S -0.00002 0.00000 0.00003 0.00000 0.00000 176 2S 0.00041 0.00000 -0.00073 0.00000 0.00000 177 2PX 0.00000 -0.00014 0.00000 0.00000 0.00000 178 2PY -0.00125 0.00000 -0.00639 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00717 0.00000 -0.00601 0.00000 -0.00003 181 3PX 0.00000 -0.00120 0.00000 0.00000 0.00000 182 3PY -0.00601 0.00000 -0.02572 0.00000 -0.00009 183 3PZ 0.00000 0.00000 0.00000 0.00027 0.00000 184 4XX -0.00003 0.00000 -0.00009 0.00000 0.00000 185 4YY -0.00032 0.00000 0.00006 0.00000 0.00000 186 4ZZ 0.00002 0.00000 -0.00001 0.00000 0.00000 187 4XY 0.00000 -0.00003 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 0.00002 0.00000 151 152 153 154 155 151 4YY 0.00280 152 4ZZ -0.00002 0.00072 153 4XY 0.00000 0.00000 0.00151 154 4XZ 0.00000 0.00000 0.00000 0.00050 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 156 20 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 157 2S 0.00288 0.00001 0.00072 0.00011 0.00085 158 2PX 0.00194 0.00007 0.00004 0.00001 0.00058 159 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 160 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 161 3S 0.00292 0.00057 0.00025 0.00002 0.00029 162 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 163 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 164 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 165 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 166 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 167 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 168 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 169 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 171 21 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 172 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 173 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 174 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 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 0.00002 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00032 0.00002 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 182 3PY 0.00006 -0.00001 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00003 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 156 157 158 159 160 156 20 C 1S 2.04971 157 2S -0.01413 0.34149 158 2PX 0.00000 0.00000 0.42251 159 2PY 0.00000 0.00000 0.00000 0.29843 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.42351 161 3S -0.02740 0.20762 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.08935 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.04067 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.07769 165 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 166 4YY -0.00104 -0.00718 0.00000 0.00000 0.00000 167 4ZZ -0.00137 -0.00089 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00189 0.03360 0.09475 0.00000 0.00678 172 2S -0.00129 0.01887 0.05548 0.00000 0.00530 173 22 H 1S -0.00182 0.03177 0.00206 0.00000 0.09703 174 2S -0.00088 0.01389 0.00196 0.00000 0.06195 175 23 O 1S 0.00000 -0.00002 -0.00014 -0.00046 -0.00011 176 2S -0.00001 0.00039 0.00284 0.00900 0.00219 177 2PX -0.00005 0.00260 -0.00004 0.01028 0.00212 178 2PY -0.00024 0.01346 0.01216 0.02443 0.01041 179 2PZ -0.00005 0.00248 0.00215 0.01036 -0.00029 180 3S 0.00091 -0.01551 0.00294 0.00817 0.00282 181 3PX -0.00028 0.00288 -0.00334 0.00878 0.00126 182 3PY -0.00313 0.03083 0.01547 0.01976 0.01404 183 3PZ -0.00035 0.00340 0.00144 0.01174 -0.00476 184 4XX 0.00000 -0.00009 -0.00011 -0.00046 -0.00002 185 4YY -0.00017 0.00288 0.00194 0.00176 0.00165 186 4ZZ 0.00000 0.00001 0.00007 -0.00004 -0.00004 187 4XY -0.00006 0.00072 0.00004 0.00023 0.00035 188 4XZ -0.00001 0.00011 0.00001 0.00011 0.00003 189 4YZ -0.00008 0.00085 0.00058 0.00084 0.00006 161 162 163 164 165 161 3S 0.22657 162 3PX 0.00000 0.06343 163 3PY 0.00000 0.00000 0.02919 164 3PZ 0.00000 0.00000 0.00000 0.05832 165 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 166 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 167 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.03844 0.04905 0.00000 0.00085 0.00859 172 2S 0.02311 0.04170 0.00000 0.00051 0.00866 173 22 H 1S 0.04256 0.00079 0.00000 0.04066 -0.00134 174 2S 0.02634 0.00095 0.00000 0.02672 -0.00571 175 23 O 1S 0.00105 0.00014 -0.00018 0.00006 0.00001 176 2S -0.01587 -0.00153 0.00079 -0.00073 -0.00034 177 2PX 0.00154 -0.00046 0.00416 0.00203 0.00002 178 2PY 0.01018 0.00464 0.00047 0.00379 0.00013 179 2PZ 0.00184 0.00168 0.00573 0.00342 0.00034 180 3S -0.06251 -0.00478 -0.00290 -0.00343 -0.00173 181 3PX 0.00081 -0.00080 0.00442 0.00311 -0.00106 182 3PY 0.02257 0.00709 -0.00002 0.00606 0.00065 183 3PZ 0.00196 0.00226 0.00899 0.00953 0.00131 184 4XX 0.00010 -0.00041 -0.00033 -0.00015 0.00004 185 4YY 0.00292 0.00090 0.00012 0.00080 0.00000 186 4ZZ 0.00057 0.00016 0.00040 -0.00019 -0.00004 187 4XY 0.00025 0.00015 0.00004 0.00009 0.00000 188 4XZ 0.00002 0.00006 -0.00001 0.00002 0.00000 189 4YZ 0.00029 0.00011 0.00005 0.00027 0.00001 166 167 168 169 170 166 4YY 0.00365 167 4ZZ -0.00054 0.00373 168 4XY 0.00000 0.00000 0.00265 169 4XZ 0.00000 0.00000 0.00000 0.00101 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 171 21 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 172 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 173 22 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 174 2S -0.00374 0.01139 0.00000 0.00000 0.00000 175 23 O 1S -0.00009 0.00001 -0.00005 -0.00001 -0.00006 176 2S 0.00211 -0.00022 0.00105 0.00021 0.00116 177 2PX 0.00159 0.00019 -0.00009 0.00000 0.00135 178 2PY -0.00054 -0.00003 0.00251 0.00095 0.00243 179 2PZ 0.00171 0.00011 0.00143 -0.00001 -0.00005 180 3S 0.00645 -0.00155 0.00072 0.00008 0.00094 181 3PX 0.00194 0.00097 0.00053 -0.00002 0.00087 182 3PY -0.00101 -0.00001 0.00098 0.00059 0.00099 183 3PZ 0.00253 -0.00137 0.00093 0.00017 0.00100 184 4XX -0.00013 -0.00003 0.00000 0.00000 -0.00004 185 4YY -0.00007 0.00001 0.00013 0.00014 0.00017 186 4ZZ -0.00005 0.00003 -0.00003 0.00000 0.00000 187 4XY 0.00010 0.00000 0.00000 0.00000 0.00005 188 4XZ -0.00005 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00010 0.00000 0.00012 0.00000 0.00001 171 172 173 174 175 171 21 H 1S 0.22416 172 2S 0.11539 0.16293 173 22 H 1S -0.00074 -0.01175 0.22505 174 2S -0.01328 -0.04771 0.12849 0.21976 175 23 O 1S 0.00000 0.00008 0.00000 0.00003 2.07574 176 2S -0.00007 -0.00145 -0.00004 -0.00041 -0.04131 177 2PX -0.00022 -0.00474 0.00002 0.00081 0.00000 178 2PY -0.00004 -0.00110 -0.00003 -0.00088 0.00000 179 2PZ 0.00002 0.00071 -0.00027 -0.00828 0.00000 180 3S -0.00192 -0.00377 -0.00178 -0.00424 -0.04182 181 3PX -0.00463 -0.01775 0.00055 0.00398 0.00000 182 3PY -0.00032 -0.00269 -0.00058 -0.00298 0.00000 183 3PZ 0.00062 0.00321 -0.00661 -0.03300 0.00000 184 4XX 0.00012 0.00088 -0.00001 -0.00028 -0.00054 185 4YY 0.00000 -0.00030 0.00000 -0.00010 -0.00042 186 4ZZ -0.00001 -0.00025 0.00008 0.00065 -0.00042 187 4XY 0.00004 -0.00003 0.00000 0.00001 0.00000 188 4XZ 0.00000 -0.00001 0.00002 0.00007 0.00000 189 4YZ 0.00000 0.00001 0.00002 -0.00019 0.00000 176 177 178 179 180 176 2S 0.49703 177 2PX 0.00000 0.60698 178 2PY 0.00000 0.00000 0.66108 179 2PZ 0.00000 0.00000 0.00000 0.76270 180 3S 0.45745 0.00000 0.00000 0.00000 0.78378 181 3PX 0.00000 0.18549 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21354 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.25786 0.00000 184 4XX -0.00059 0.00000 0.00000 0.00000 -0.00171 185 4YY -0.00479 0.00000 0.00000 0.00000 -0.01358 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 0.23649 182 3PY 0.00000 0.27752 183 3PZ 0.00000 0.00000 0.35381 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 1.99295 2 2S 0.68124 3 2PX 0.68961 4 2PY 0.72281 5 2PZ 0.68573 6 3S 0.59377 7 3PX 0.22731 8 3PY 0.29307 9 3PZ 0.23822 10 4XX -0.00487 11 4YY 0.01098 12 4ZZ -0.00444 13 4XY 0.00600 14 4XZ 0.01053 15 4YZ 0.00589 16 2 C 1S 1.99264 17 2S 0.69815 18 2PX 0.60438 19 2PY 0.70706 20 2PZ 0.71233 21 3S 0.48228 22 3PX 0.13474 23 3PY 0.23681 24 3PZ 0.25908 25 4XX 0.00560 26 4YY -0.00070 27 4ZZ 0.00762 28 4XY 0.01050 29 4XZ 0.01486 30 4YZ 0.00797 31 3 H 1S 0.53953 32 2S 0.31924 33 4 C 1S 1.99264 34 2S 0.69815 35 2PX 0.60438 36 2PY 0.70705 37 2PZ 0.71233 38 3S 0.48228 39 3PX 0.13474 40 3PY 0.23681 41 3PZ 0.25908 42 4XX 0.00560 43 4YY -0.00070 44 4ZZ 0.00763 45 4XY 0.01050 46 4XZ 0.01486 47 4YZ 0.00796 48 5 H 1S 0.53953 49 2S 0.31924 50 6 H 1S 0.53498 51 2S 0.33522 52 7 C 1S 1.99223 53 2S 0.68035 54 2PX 0.72682 55 2PY 0.68418 56 2PZ 0.68604 57 3S 0.59557 58 3PX 0.33935 59 3PY 0.27163 60 3PZ 0.27918 61 4XX 0.00595 62 4YY -0.00232 63 4ZZ -0.00199 64 4XY 0.00707 65 4XZ 0.00963 66 4YZ 0.00714 67 8 H 1S 0.53027 68 2S 0.31902 69 9 H 1S 0.53167 70 2S 0.32674 71 10 C 1S 1.99223 72 2S 0.68035 73 2PX 0.72682 74 2PY 0.68418 75 2PZ 0.68604 76 3S 0.59557 77 3PX 0.33935 78 3PY 0.27163 79 3PZ 0.27918 80 4XX 0.00595 81 4YY -0.00232 82 4ZZ -0.00199 83 4XY 0.00707 84 4XZ 0.00964 85 4YZ 0.00715 86 11 H 1S 0.53027 87 2S 0.31902 88 12 H 1S 0.53167 89 2S 0.32674 90 13 C 1S 1.99207 91 2S 0.70481 92 2PX 0.68836 93 2PY 0.76738 94 2PZ 0.60141 95 3S 0.52879 96 3PX 0.24978 97 3PY 0.19742 98 3PZ 0.37926 99 4XX 0.00056 100 4YY 0.00282 101 4ZZ -0.01856 102 4XY 0.01249 103 4XZ 0.00419 104 4YZ 0.00741 105 14 H 1S 0.53036 106 2S 0.33891 107 15 C 1S 1.99295 108 2S 0.68124 109 2PX 0.68961 110 2PY 0.72281 111 2PZ 0.68573 112 3S 0.59377 113 3PX 0.22732 114 3PY 0.29307 115 3PZ 0.23822 116 4XX -0.00487 117 4YY 0.01098 118 4ZZ -0.00444 119 4XY 0.00600 120 4XZ 0.01053 121 4YZ 0.00589 122 16 H 1S 0.53498 123 2S 0.33522 124 17 C 1S 1.99207 125 2S 0.70481 126 2PX 0.68836 127 2PY 0.76738 128 2PZ 0.60141 129 3S 0.52880 130 3PX 0.24978 131 3PY 0.19742 132 3PZ 0.37926 133 4XX 0.00056 134 4YY 0.00282 135 4ZZ -0.01856 136 4XY 0.01249 137 4XZ 0.00419 138 4YZ 0.00741 139 18 H 1S 0.53036 140 2S 0.33891 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89247 144 2PY 0.95956 145 2PZ 1.06567 146 3S 1.01998 147 3PX 0.48930 148 3PY 0.56353 149 3PZ 0.62280 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 C 1S 1.99196 157 2S 0.70804 158 2PX 0.72342 159 2PY 0.54088 160 2PZ 0.72451 161 3S 0.44539 162 3PX 0.23827 163 3PY 0.10384 164 3PZ 0.23917 165 4XX 0.01351 166 4YY 0.00486 167 4ZZ 0.01366 168 4XY 0.01898 169 4XZ 0.00674 170 4YZ 0.02047 171 21 H 1S 0.54159 172 2S 0.31469 173 22 H 1S 0.54351 174 2S 0.33701 175 23 O 1S 1.99233 176 2S 0.89296 177 2PX 0.89247 178 2PY 0.95956 179 2PZ 1.06568 180 3S 1.01998 181 3PX 0.48929 182 3PY 0.56353 183 3PZ 0.62280 184 4XX 0.00515 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 5.070549 -0.048204 0.003266 0.347111 -0.063392 0.370090 2 C -0.048204 4.895965 0.375351 0.330848 -0.036495 0.005516 3 H 0.003266 0.375351 0.615001 -0.036494 -0.006017 -0.000168 4 C 0.347111 0.330848 -0.036494 4.895971 0.375350 -0.036973 5 H -0.063392 -0.036495 -0.006017 0.375350 0.615002 -0.004994 6 H 0.370090 0.005516 -0.000168 -0.036973 -0.004994 0.610100 7 C 0.345634 -0.024580 0.000110 -0.025785 0.006120 -0.040577 8 H -0.033510 0.002526 -0.000040 -0.009894 0.000255 -0.001201 9 H -0.030500 0.000201 0.000008 0.004510 -0.000159 -0.002393 10 C -0.039855 -0.025785 0.006120 -0.024580 0.000110 0.005162 11 H 0.001503 -0.009893 0.000255 0.002526 -0.000040 -0.000134 12 H 0.001613 0.004510 -0.000159 0.000201 0.000008 -0.000145 13 C 0.345815 -0.017402 0.001583 -0.033692 0.002430 -0.035311 14 H -0.041981 0.000008 0.000010 0.002220 0.000333 -0.005881 15 C 0.009579 0.347110 -0.063393 -0.048205 0.003266 -0.000011 16 H -0.000011 -0.036974 -0.004994 0.005517 -0.000168 0.000000 17 C -0.051474 -0.033692 0.002430 -0.017402 0.001583 0.006776 18 H 0.005506 0.002220 0.000333 0.000008 0.000010 -0.000131 19 O -0.045174 -0.032040 0.002697 0.227052 -0.042461 0.000839 20 C 0.001075 -0.057772 0.005694 -0.057773 0.005694 -0.000360 21 H -0.000426 0.002832 0.000247 0.002831 0.000247 -0.000002 22 H 0.002676 0.002010 -0.000609 0.002011 -0.000609 0.000073 23 O -0.001098 0.227053 -0.042461 -0.032041 0.002697 -0.000074 7 8 9 10 11 12 1 C 0.345634 -0.033510 -0.030500 -0.039855 0.001503 0.001613 2 C -0.024580 0.002526 0.000201 -0.025785 -0.009893 0.004510 3 H 0.000110 -0.000040 0.000008 0.006120 0.000255 -0.000159 4 C -0.025785 -0.009894 0.004510 -0.024580 0.002526 0.000201 5 H 0.006120 0.000255 -0.000159 0.000110 -0.000040 0.000008 6 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 7 C 5.086301 0.362106 0.368588 0.357691 -0.032810 -0.030335 8 H 0.362106 0.587264 -0.035696 -0.032809 -0.009997 0.004162 9 H 0.368588 -0.035696 0.591210 -0.030335 0.004162 -0.010651 10 C 0.357691 -0.032809 -0.030335 5.086300 0.362107 0.368588 11 H -0.032810 -0.009997 0.004162 0.362107 0.587268 -0.035696 12 H -0.030335 0.004162 -0.010651 0.368588 -0.035696 0.591209 13 C -0.025715 0.005133 -0.004798 -0.033367 0.000880 0.002125 14 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 15 C -0.039855 0.001503 0.001613 0.345634 -0.033510 -0.030499 16 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 17 C -0.033367 0.000880 0.002125 -0.025715 0.005133 -0.004799 18 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 19 O -0.001633 0.009462 0.000158 0.000883 -0.000389 -0.000019 20 C 0.000601 -0.000480 0.000015 0.000601 -0.000480 0.000015 21 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 22 H -0.001134 0.000190 0.000022 -0.001134 0.000190 0.000022 23 O 0.000883 -0.000389 -0.000019 -0.001632 0.009460 0.000158 13 14 15 16 17 18 1 C 0.345815 -0.041981 0.009579 -0.000011 -0.051474 0.005506 2 C -0.017402 0.000008 0.347110 -0.036974 -0.033692 0.002220 3 H 0.001583 0.000010 -0.063393 -0.004994 0.002430 0.000333 4 C -0.033692 0.002220 -0.048205 0.005517 -0.017402 0.000008 5 H 0.002430 0.000333 0.003266 -0.000168 0.001583 0.000010 6 H -0.035311 -0.005881 -0.000011 0.000000 0.006776 -0.000131 7 C -0.025715 0.003483 -0.039855 0.005162 -0.033367 -0.000176 8 H 0.005133 -0.000181 0.001503 -0.000134 0.000880 0.000019 9 H -0.004798 0.000493 0.001613 -0.000145 0.002125 -0.000003 10 C -0.033367 -0.000176 0.345634 -0.040577 -0.025715 0.003483 11 H 0.000880 0.000019 -0.033510 -0.001201 0.005133 -0.000181 12 H 0.002125 -0.000003 -0.030499 -0.002393 -0.004799 0.000493 13 C 4.978397 0.366283 -0.051473 0.006776 0.654521 -0.047069 14 H 0.366283 0.592959 0.005506 -0.000131 -0.047069 -0.006582 15 C -0.051473 0.005506 5.070556 0.370090 0.345812 -0.041981 16 H 0.006776 -0.000131 0.370090 0.610101 -0.035311 -0.005881 17 C 0.654521 -0.047069 0.345812 -0.035311 4.978403 0.366283 18 H -0.047069 -0.006582 -0.041981 -0.005881 0.366283 0.592959 19 O 0.002474 -0.000051 -0.001099 -0.000074 0.000846 0.000003 20 C -0.000127 0.000001 0.001075 -0.000360 -0.000127 0.000001 21 H 0.000015 0.000000 -0.000426 -0.000002 0.000015 0.000000 22 H -0.000110 0.000000 0.002676 0.000073 -0.000110 0.000000 23 O 0.000846 0.000003 -0.045173 0.000839 0.002474 -0.000051 19 20 21 22 23 1 C -0.045174 0.001075 -0.000426 0.002676 -0.001098 2 C -0.032040 -0.057772 0.002832 0.002010 0.227053 3 H 0.002697 0.005694 0.000247 -0.000609 -0.042461 4 C 0.227052 -0.057773 0.002831 0.002011 -0.032041 5 H -0.042461 0.005694 0.000247 -0.000609 0.002697 6 H 0.000839 -0.000360 -0.000002 0.000073 -0.000074 7 C -0.001633 0.000601 0.000148 -0.001134 0.000883 8 H 0.009462 -0.000480 0.000119 0.000190 -0.000389 9 H 0.000158 0.000015 -0.000002 0.000022 -0.000019 10 C 0.000883 0.000601 0.000148 -0.001134 -0.001632 11 H -0.000389 -0.000480 0.000119 0.000190 0.009460 12 H -0.000019 0.000015 -0.000002 0.000022 0.000158 13 C 0.002474 -0.000127 0.000015 -0.000110 0.000846 14 H -0.000051 0.000001 0.000000 0.000000 0.000003 15 C -0.001099 0.001075 -0.000426 0.002676 -0.045173 16 H -0.000074 -0.000360 -0.000002 0.000073 0.000839 17 C 0.000846 -0.000127 0.000015 -0.000110 0.002474 18 H 0.000003 0.000001 0.000000 0.000000 -0.000051 19 O 8.257474 0.264208 -0.033596 -0.053410 -0.048513 20 C 0.264208 4.641974 0.373224 0.352785 0.264210 21 H -0.033596 0.373224 0.617866 -0.073477 -0.033597 22 H -0.053410 0.352785 -0.073477 0.701794 -0.053408 23 O -0.048513 0.264210 -0.033597 -0.053408 8.257467 Mulliken charges: 1 1 C -0.148795 2 C 0.126685 3 H 0.141228 4 C 0.126683 5 H 0.141228 6 H 0.129801 7 C -0.280860 8 H 0.150711 9 H 0.141596 10 C -0.280861 11 H 0.150709 12 H 0.141597 13 C -0.118214 14 H 0.130735 15 C -0.148796 16 H 0.129801 17 C -0.118215 18 H 0.130735 19 O -0.507636 20 C 0.206306 21 H 0.143717 22 H 0.119478 23 O -0.507634 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018994 2 C 0.267913 4 C 0.267911 7 C 0.011448 10 C 0.011445 13 C 0.012522 15 C -0.018995 17 C 0.012520 19 O -0.507636 20 C 0.469501 23 O -0.507634 Electronic spatial extent (au): = 1323.8336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3959 Y= 0.0000 Z= 0.1072 Tot= 1.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4603 YY= -66.6802 ZZ= -63.5025 XY= 0.0001 XZ= -2.2504 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4207 YY= -1.7992 ZZ= 1.3785 XY= 0.0001 XZ= -2.2504 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0219 YYY= 0.0003 ZZZ= -2.8518 XYY= 8.7966 XXY= -0.0003 XXZ= 1.5962 XZZ= -5.9703 YZZ= -0.0001 YYZ= -2.2181 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6879 YYYY= -446.1372 ZZZZ= -383.2172 XXXY= 0.0011 XXXZ= -18.3498 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 7.7479 ZZZY= 0.0004 XXYY= -234.1615 XXZZ= -209.6008 YYZZ= -135.8003 XXYZ= 0.0001 YYXZ= -4.0968 ZZXY= -0.0003 N-N= 6.768650850943D+02 E-N=-2.518922360839D+03 KE= 4.960157363512D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025934 3 O -10.276275 15.888566 4 O -10.237982 15.886701 5 O -10.237799 15.895172 6 O -10.192160 15.895091 7 O -10.192132 15.885741 8 O -10.185322 15.874786 9 O -10.184479 15.888910 10 O -10.182573 15.882785 11 O -10.182390 15.889138 12 O -1.082178 2.272899 13 O -0.991854 2.736009 14 O -0.862674 1.369830 15 O -0.752366 1.586251 16 O -0.749562 1.504882 17 O -0.741183 1.507992 18 O -0.641571 1.710399 19 O -0.618470 1.581033 20 O -0.592237 1.505146 21 O -0.587799 1.480929 22 O -0.527941 1.019403 23 O -0.509551 1.090730 24 O -0.497702 1.537370 25 O -0.485261 1.473046 26 O -0.448349 1.148001 27 O -0.437959 1.530552 28 O -0.433310 1.390839 29 O -0.405297 1.380785 30 O -0.405046 1.341071 31 O -0.394955 1.177211 32 O -0.386050 1.201110 33 O -0.376008 1.489380 34 O -0.351925 1.596007 35 O -0.335973 2.232082 36 O -0.323675 1.652897 37 O -0.307108 1.458578 38 O -0.299961 1.564043 39 O -0.262196 2.082011 40 O -0.261263 1.597169 41 O -0.237737 1.751434 42 V 0.012000 1.420132 43 V 0.081308 0.928650 44 V 0.101524 1.057285 45 V 0.109083 0.991349 46 V 0.130887 1.874966 47 V 0.135915 1.155951 48 V 0.140622 1.546360 49 V 0.144993 1.066028 50 V 0.154700 1.194948 51 V 0.171912 1.351376 52 V 0.173280 1.563255 53 V 0.176101 1.276562 54 V 0.202036 1.723193 55 V 0.205302 1.205812 56 V 0.210664 1.601267 57 V 0.220245 1.666714 58 V 0.223656 1.690865 59 V 0.227625 1.186311 60 V 0.239904 1.564329 61 V 0.246753 1.897491 62 V 0.255220 1.660918 63 V 0.280589 1.671466 64 V 0.317087 2.495887 65 V 0.345307 1.893853 66 V 0.398420 2.188123 67 V 0.422385 2.114932 68 V 0.487675 1.683356 69 V 0.500290 1.875074 70 V 0.516245 1.797087 71 V 0.538628 1.935830 72 V 0.552041 2.649870 73 V 0.555047 2.022776 74 V 0.564201 2.301529 75 V 0.595793 2.315348 76 V 0.595976 2.435886 77 V 0.611269 2.342540 78 V 0.622504 2.207531 79 V 0.635244 2.521461 80 V 0.640666 2.283238 81 V 0.667161 2.358642 82 V 0.675206 2.460647 83 V 0.678648 2.701698 84 V 0.710878 2.371475 85 V 0.711422 2.257615 86 V 0.768242 2.206979 87 V 0.784687 2.153888 88 V 0.807884 2.693047 89 V 0.810953 2.249166 90 V 0.825022 2.395174 91 V 0.831577 2.609355 92 V 0.845347 2.784381 93 V 0.848274 2.793019 94 V 0.852549 2.492495 95 V 0.864612 2.688601 96 V 0.867536 2.607172 97 V 0.880276 2.586393 98 V 0.899003 2.533281 99 V 0.916037 2.689573 100 V 0.920732 2.403171 101 V 0.933723 2.518408 102 V 0.940900 2.862103 103 V 0.948589 2.797676 104 V 0.963654 2.540103 105 V 1.026836 2.599905 106 V 1.032047 2.802245 107 V 1.087933 2.312713 108 V 1.106542 2.872612 109 V 1.112252 3.112556 110 V 1.160058 2.386087 111 V 1.174781 2.557280 112 V 1.198241 2.562487 113 V 1.213519 2.288442 114 V 1.256053 2.482542 115 V 1.304681 2.609052 116 V 1.330204 2.550729 117 V 1.373075 2.938846 118 V 1.392205 2.868342 119 V 1.485213 2.626406 120 V 1.488910 2.678655 121 V 1.532437 2.725620 122 V 1.583319 2.743480 123 V 1.609005 2.758689 124 V 1.626618 2.900310 125 V 1.638740 2.834855 126 V 1.671432 2.897515 127 V 1.699200 2.985524 128 V 1.712281 3.009280 129 V 1.743299 2.988697 130 V 1.766137 3.038726 131 V 1.771454 3.106201 132 V 1.781172 3.047470 133 V 1.835461 3.347917 134 V 1.837233 3.057170 135 V 1.871272 3.326185 136 V 1.905987 3.274550 137 V 1.925462 3.387309 138 V 1.932742 3.290467 139 V 1.997071 3.524850 140 V 2.011353 3.877297 141 V 2.014800 3.693307 142 V 2.021792 3.390624 143 V 2.051467 3.637568 144 V 2.056804 3.502568 145 V 2.072635 3.515841 146 V 2.096442 3.527784 147 V 2.124980 3.542188 148 V 2.129598 3.629566 149 V 2.187386 3.452629 150 V 2.210557 3.741685 151 V 2.216148 3.874066 152 V 2.244093 3.805732 153 V 2.263055 3.675095 154 V 2.310608 3.759574 155 V 2.366547 3.767887 156 V 2.373212 3.814508 157 V 2.391240 3.785398 158 V 2.412320 3.733770 159 V 2.441131 4.009345 160 V 2.463018 3.895671 161 V 2.468393 3.929024 162 V 2.488335 3.944715 163 V 2.544571 3.988168 164 V 2.572857 4.036131 165 V 2.623853 4.313189 166 V 2.669987 4.162904 167 V 2.676453 4.200241 168 V 2.695471 4.183643 169 V 2.706657 4.236184 170 V 2.726973 4.238456 171 V 2.777139 4.474597 172 V 2.821713 4.340438 173 V 2.825679 4.374271 174 V 2.868955 4.647984 175 V 2.898677 4.626140 176 V 2.926788 4.663710 177 V 2.990712 4.591540 178 V 3.155935 5.126520 179 V 4.018644 10.853892 180 V 4.174555 10.154304 181 V 4.213972 10.609852 182 V 4.268064 10.215074 183 V 4.274136 10.388635 184 V 4.414568 10.638141 185 V 4.428032 10.558979 186 V 4.560071 10.554854 187 V 4.564669 10.637050 188 V 4.712799 11.132501 189 V 5.031557 12.107933 Total kinetic energy from orbitals= 4.960157363512D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C9H12O2|RWZ15|14-N ov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,0.7920054471,-1. 2956633315,-0.026223737|C,-0.4329579382,0.7775084058,-0.8238483478|H,- 0.4058627102,1.1860069831,-1.8387547125|C,-0.4328728948,-0.7771236291, -0.824252664|H,-0.4057712823,-1.1850883712,-1.8393738325|H,0.816250241 4,-2.38922822,-0.0490581624|C,0.6944348801,-0.7776544873,1.4357138619| H,-0.2151438531,-1.1773721626,1.8957467538|H,1.5406506578,-1.168843724 6,2.0091882648|C,0.6943398313,0.7769552458,1.4361321444|H,-0.215287224 4,1.1763146327,1.896382623|H,1.5405050571,1.1679397318,2.0098211988|C, 2.0138888909,-0.6694654975,-0.665841626|H,2.8196341258,-1.2753009481,- 1.0721041048|C,0.7918509181,1.2957633513,-0.0255237712|H,0.8159645609, 2.3893433149,-0.0477713931|C,2.0138099712,0.6700563673,-0.6654785596|H ,2.8194836284,1.2762069147,-1.0714129093|O,-1.6907870547,-1.1449506291 ,-0.2569386679|C,-2.2961260397,-0.0001977157,0.3068455049|H,-3.3644057 435,-0.0002010317,0.0575589551|H,-2.1765122998,-0.0004565507,1.4030852 353|O,-1.6909331695,1.1448983517,-0.2563970539||Version=EM64W-G09RevD. 01|State=1-A|HF=-500.58488|RMSD=8.110e-009|RMSF=5.766e-005|Dipole=0.54 91278,0.0000253,0.0427896|Quadrupole=0.3165827,-1.3376734,1.0210907,0. 0005387,-1.6739011,-0.0006076|PG=C01 [X(C9H12O2)]||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 8 minutes 15.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:40:00 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\exo opt+freq b3lyp_631gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7920054471,-1.2956633315,-0.026223737 C,0,-0.4329579382,0.7775084058,-0.8238483478 H,0,-0.4058627102,1.1860069831,-1.8387547125 C,0,-0.4328728948,-0.7771236291,-0.824252664 H,0,-0.4057712823,-1.1850883712,-1.8393738325 H,0,0.8162502414,-2.38922822,-0.0490581624 C,0,0.6944348801,-0.7776544873,1.4357138619 H,0,-0.2151438531,-1.1773721626,1.8957467538 H,0,1.5406506578,-1.1688437246,2.0091882648 C,0,0.6943398313,0.7769552458,1.4361321444 H,0,-0.2152872244,1.1763146327,1.896382623 H,0,1.5405050571,1.1679397318,2.0098211988 C,0,2.0138888909,-0.6694654975,-0.665841626 H,0,2.8196341258,-1.2753009481,-1.0721041048 C,0,0.7918509181,1.2957633513,-0.0255237712 H,0,0.8159645609,2.3893433149,-0.0477713931 C,0,2.0138099712,0.6700563673,-0.6654785596 H,0,2.8194836284,1.2762069147,-1.0714129093 O,0,-1.6907870547,-1.1449506291,-0.2569386679 C,0,-2.2961260397,-0.0001977157,0.3068455049 H,0,-3.3644057435,-0.0002010317,0.0575589551 H,0,-2.1765122998,-0.0004565507,1.4030852353 O,0,-1.6909331695,1.1448983517,-0.2563970539 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5511 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0941 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5541 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5147 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0944 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.5546 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.5512 calculate D2E/DX2 analytically ! ! R8 R(2,23) 1.4281 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0944 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.4281 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0949 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.5546 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0949 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.5541 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0869 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.3395 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0941 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.5147 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0869 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.097 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(4,1,6) 109.9317 calculate D2E/DX2 analytically ! ! A2 A(4,1,7) 108.8427 calculate D2E/DX2 analytically ! ! A3 A(4,1,13) 106.3532 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.7442 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 112.7394 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 108.0648 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 111.9027 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 109.4529 calculate D2E/DX2 analytically ! ! A9 A(3,2,23) 107.1142 calculate D2E/DX2 analytically ! ! A10 A(4,2,15) 109.5239 calculate D2E/DX2 analytically ! ! A11 A(4,2,23) 104.9164 calculate D2E/DX2 analytically ! ! A12 A(15,2,23) 113.8971 calculate D2E/DX2 analytically ! ! A13 A(1,4,2) 109.5241 calculate D2E/DX2 analytically ! ! A14 A(1,4,5) 109.4537 calculate D2E/DX2 analytically ! ! A15 A(1,4,19) 113.8959 calculate D2E/DX2 analytically ! ! A16 A(2,4,5) 111.9025 calculate D2E/DX2 analytically ! ! A17 A(2,4,19) 104.9165 calculate D2E/DX2 analytically ! ! A18 A(5,4,19) 107.1144 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 109.0099 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 108.9786 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 109.4863 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.9576 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.4026 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.9352 calculate D2E/DX2 analytically ! ! A25 A(7,10,11) 111.4026 calculate D2E/DX2 analytically ! ! A26 A(7,10,12) 110.9352 calculate D2E/DX2 analytically ! ! A27 A(7,10,15) 109.4864 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 106.9572 calculate D2E/DX2 analytically ! ! A29 A(11,10,15) 109.0101 calculate D2E/DX2 analytically ! ! A30 A(12,10,15) 108.9787 calculate D2E/DX2 analytically ! ! A31 A(1,13,14) 121.6975 calculate D2E/DX2 analytically ! ! A32 A(1,13,17) 114.4097 calculate D2E/DX2 analytically ! ! A33 A(14,13,17) 123.8867 calculate D2E/DX2 analytically ! ! A34 A(2,15,10) 108.8432 calculate D2E/DX2 analytically ! ! A35 A(2,15,16) 109.9316 calculate D2E/DX2 analytically ! ! A36 A(2,15,17) 106.3528 calculate D2E/DX2 analytically ! ! A37 A(10,15,16) 110.7443 calculate D2E/DX2 analytically ! ! A38 A(10,15,17) 108.0648 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 112.7393 calculate D2E/DX2 analytically ! ! A40 A(13,17,15) 114.4097 calculate D2E/DX2 analytically ! ! A41 A(13,17,18) 123.8867 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 121.6975 calculate D2E/DX2 analytically ! ! A43 A(4,19,20) 109.1072 calculate D2E/DX2 analytically ! ! A44 A(19,20,21) 109.067 calculate D2E/DX2 analytically ! ! A45 A(19,20,22) 110.4962 calculate D2E/DX2 analytically ! ! A46 A(19,20,23) 108.3188 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 109.3622 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 109.0665 calculate D2E/DX2 analytically ! ! A49 A(22,20,23) 110.4968 calculate D2E/DX2 analytically ! ! A50 A(2,23,20) 109.1072 calculate D2E/DX2 analytically ! ! D1 D(6,1,4,2) -178.2117 calculate D2E/DX2 analytically ! ! D2 D(6,1,4,5) -55.1874 calculate D2E/DX2 analytically ! ! D3 D(6,1,4,19) 64.6703 calculate D2E/DX2 analytically ! ! D4 D(7,1,4,2) 60.332 calculate D2E/DX2 analytically ! ! D5 D(7,1,4,5) -176.6437 calculate D2E/DX2 analytically ! ! D6 D(7,1,4,19) -56.7859 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,2) -55.874 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,5) 67.1502 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,19) -172.992 calculate D2E/DX2 analytically ! ! D10 D(4,1,7,8) 61.7874 calculate D2E/DX2 analytically ! ! D11 D(4,1,7,9) 178.1918 calculate D2E/DX2 analytically ! ! D12 D(4,1,7,10) -60.3079 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,8) -59.1718 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,9) 57.2327 calculate D2E/DX2 analytically ! ! D15 D(6,1,7,10) 178.733 calculate D2E/DX2 analytically ! ! D16 D(13,1,7,8) 176.8897 calculate D2E/DX2 analytically ! ! D17 D(13,1,7,9) -66.7059 calculate D2E/DX2 analytically ! ! D18 D(13,1,7,10) 54.7944 calculate D2E/DX2 analytically ! ! D19 D(4,1,13,14) -121.906 calculate D2E/DX2 analytically ! ! D20 D(4,1,13,17) 58.9594 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,14) -1.3622 calculate D2E/DX2 analytically ! ! D22 D(6,1,13,17) 179.5031 calculate D2E/DX2 analytically ! ! D23 D(7,1,13,14) 121.3665 calculate D2E/DX2 analytically ! ! D24 D(7,1,13,17) -57.7681 calculate D2E/DX2 analytically ! ! D25 D(3,2,4,1) 121.5596 calculate D2E/DX2 analytically ! ! D26 D(3,2,4,5) -0.0022 calculate D2E/DX2 analytically ! ! D27 D(3,2,4,19) -115.8088 calculate D2E/DX2 analytically ! ! D28 D(15,2,4,1) -0.0011 calculate D2E/DX2 analytically ! ! D29 D(15,2,4,5) -121.5629 calculate D2E/DX2 analytically ! ! D30 D(15,2,4,19) 122.6305 calculate D2E/DX2 analytically ! ! D31 D(23,2,4,1) -122.634 calculate D2E/DX2 analytically ! ! D32 D(23,2,4,5) 115.8043 calculate D2E/DX2 analytically ! ! D33 D(23,2,4,19) -0.0024 calculate D2E/DX2 analytically ! ! D34 D(3,2,15,10) 176.6457 calculate D2E/DX2 analytically ! ! D35 D(3,2,15,16) 55.1891 calculate D2E/DX2 analytically ! ! D36 D(3,2,15,17) -67.1482 calculate D2E/DX2 analytically ! ! D37 D(4,2,15,10) -60.3305 calculate D2E/DX2 analytically ! ! D38 D(4,2,15,16) 178.2129 calculate D2E/DX2 analytically ! ! D39 D(4,2,15,17) 55.8757 calculate D2E/DX2 analytically ! ! D40 D(23,2,15,10) 56.7879 calculate D2E/DX2 analytically ! ! D41 D(23,2,15,16) -64.6687 calculate D2E/DX2 analytically ! ! D42 D(23,2,15,17) 172.9941 calculate D2E/DX2 analytically ! ! D43 D(3,2,23,20) 130.5222 calculate D2E/DX2 analytically ! ! D44 D(4,2,23,20) 11.4476 calculate D2E/DX2 analytically ! ! D45 D(15,2,23,20) -108.3088 calculate D2E/DX2 analytically ! ! D46 D(1,4,19,20) 108.3124 calculate D2E/DX2 analytically ! ! D47 D(2,4,19,20) -11.4436 calculate D2E/DX2 analytically ! ! D48 D(5,4,19,20) -130.5182 calculate D2E/DX2 analytically ! ! D49 D(1,7,10,11) 120.651 calculate D2E/DX2 analytically ! ! D50 D(1,7,10,12) -120.3137 calculate D2E/DX2 analytically ! ! D51 D(1,7,10,15) -0.0002 calculate D2E/DX2 analytically ! ! D52 D(8,7,10,11) 0.0001 calculate D2E/DX2 analytically ! ! D53 D(8,7,10,12) 119.0354 calculate D2E/DX2 analytically ! ! D54 D(8,7,10,15) -120.651 calculate D2E/DX2 analytically ! ! D55 D(9,7,10,11) -119.0356 calculate D2E/DX2 analytically ! ! D56 D(9,7,10,12) -0.0003 calculate D2E/DX2 analytically ! ! D57 D(9,7,10,15) 120.3133 calculate D2E/DX2 analytically ! ! D58 D(7,10,15,2) 60.3078 calculate D2E/DX2 analytically ! ! D59 D(7,10,15,16) -178.7328 calculate D2E/DX2 analytically ! ! D60 D(7,10,15,17) -54.7942 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,2) -61.7876 calculate D2E/DX2 analytically ! ! D62 D(11,10,15,16) 59.1717 calculate D2E/DX2 analytically ! ! D63 D(11,10,15,17) -176.8896 calculate D2E/DX2 analytically ! ! D64 D(12,10,15,2) -178.1918 calculate D2E/DX2 analytically ! ! D65 D(12,10,15,16) -57.2325 calculate D2E/DX2 analytically ! ! D66 D(12,10,15,17) 66.7062 calculate D2E/DX2 analytically ! ! D67 D(1,13,17,15) -0.0001 calculate D2E/DX2 analytically ! ! D68 D(1,13,17,18) 179.1131 calculate D2E/DX2 analytically ! ! D69 D(14,13,17,15) -179.1132 calculate D2E/DX2 analytically ! ! D70 D(14,13,17,18) 0.0 calculate D2E/DX2 analytically ! ! D71 D(2,15,17,13) -58.9596 calculate D2E/DX2 analytically ! ! D72 D(2,15,17,18) 121.9056 calculate D2E/DX2 analytically ! ! D73 D(10,15,17,13) 57.7683 calculate D2E/DX2 analytically ! ! D74 D(10,15,17,18) -121.3665 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,13) -179.5028 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 1.3624 calculate D2E/DX2 analytically ! ! D77 D(4,19,20,21) 137.7033 calculate D2E/DX2 analytically ! ! D78 D(4,19,20,22) -102.0521 calculate D2E/DX2 analytically ! ! D79 D(4,19,20,23) 19.1151 calculate D2E/DX2 analytically ! ! D80 D(19,20,23,2) -19.1168 calculate D2E/DX2 analytically ! ! D81 D(21,20,23,2) -137.7054 calculate D2E/DX2 analytically ! ! D82 D(22,20,23,2) 102.05 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 0.792005 -1.295663 -0.026224 2 6 0 -0.432958 0.777508 -0.823848 3 1 0 -0.405863 1.186007 -1.838755 4 6 0 -0.432873 -0.777124 -0.824253 5 1 0 -0.405771 -1.185088 -1.839374 6 1 0 0.816250 -2.389228 -0.049058 7 6 0 0.694435 -0.777654 1.435714 8 1 0 -0.215144 -1.177372 1.895747 9 1 0 1.540651 -1.168844 2.009188 10 6 0 0.694340 0.776955 1.436132 11 1 0 -0.215287 1.176315 1.896383 12 1 0 1.540505 1.167940 2.009821 13 6 0 2.013889 -0.669465 -0.665842 14 1 0 2.819634 -1.275301 -1.072104 15 6 0 0.791851 1.295763 -0.025524 16 1 0 0.815965 2.389343 -0.047771 17 6 0 2.013810 0.670056 -0.665479 18 1 0 2.819484 1.276207 -1.071413 19 8 0 -1.690787 -1.144951 -0.256939 20 6 0 -2.296126 -0.000198 0.306846 21 1 0 -3.364406 -0.000201 0.057559 22 1 0 -2.176512 -0.000457 1.403085 23 8 0 -1.690933 1.144898 -0.256397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.536687 0.000000 3 H 3.298309 1.094367 0.000000 4 C 1.551148 1.554632 2.209938 0.000000 5 H 2.175870 2.209936 2.371095 1.094368 0.000000 6 H 1.094072 3.491281 4.180775 2.181769 2.479621 7 C 1.554064 2.965665 3.973508 2.525524 3.478887 8 H 2.173088 3.356367 4.423622 2.757898 3.739990 9 H 2.172431 3.963523 4.913339 3.475144 4.312801 10 C 2.538458 2.525532 3.478887 2.965655 3.973512 11 H 3.289640 2.757913 3.740009 3.356355 4.423617 12 H 3.282540 3.475151 4.312796 3.963517 4.913353 13 C 1.514673 2.847061 3.267063 2.454247 2.738211 14 H 2.281569 3.854220 4.129119 3.299760 3.316637 15 C 2.591427 1.551150 2.175861 2.536686 3.298329 16 H 3.685148 2.181769 2.479617 3.491279 4.180794 17 C 2.401147 2.454241 2.738174 2.847068 3.267104 18 H 3.437674 3.299752 3.316596 3.854229 4.129165 19 O 2.498040 2.366299 3.096213 1.428107 2.038867 20 C 3.365371 2.314020 3.095768 2.314024 3.095749 21 H 4.354423 3.158338 3.708918 3.158336 3.708885 22 H 3.540139 2.933333 3.879745 2.933347 3.879744 23 O 3.489170 1.428103 2.038860 2.366293 3.096174 6 7 8 9 10 6 H 0.000000 7 C 2.194666 0.000000 8 H 2.512894 1.094869 0.000000 9 H 2.500095 1.094524 1.759476 0.000000 10 C 3.499339 1.554610 2.204042 2.197901 0.000000 11 H 4.190693 2.204043 2.353687 2.931861 1.094870 12 H 4.173365 2.197901 2.931860 2.336784 1.094524 13 C 2.184570 2.483787 3.433408 2.762086 2.872566 14 H 2.510180 3.324647 4.245893 3.337888 3.875549 15 C 3.685147 2.538458 3.289638 3.282536 1.554062 16 H 4.778572 3.499339 4.190693 4.173362 2.194666 17 C 3.342655 2.872565 3.865372 3.280134 2.483787 18 H 4.300415 3.875547 4.902352 4.135673 3.324646 19 O 2.806542 2.947756 2.610101 3.946909 3.499863 20 C 3.939673 3.289717 2.870685 4.357127 3.289702 21 H 4.816296 4.356367 3.831777 5.406862 4.356358 22 H 4.095312 2.974464 2.339832 3.943322 2.974433 23 O 4.338088 3.499918 3.493225 4.574868 2.947807 11 12 13 14 15 11 H 0.000000 12 H 1.759473 0.000000 13 C 3.865375 3.280141 0.000000 14 H 4.902355 4.135681 1.086881 0.000000 15 C 2.173090 2.172430 2.401147 3.437675 0.000000 16 H 2.512897 2.500095 3.342655 4.300415 1.094072 17 C 3.433410 2.762089 1.339522 2.144554 1.514673 18 H 4.245895 3.337890 2.144554 2.551508 2.281570 19 O 3.493160 4.574813 3.757381 4.585345 3.489144 20 C 2.870662 4.357110 4.468811 5.449623 3.365351 21 H 3.831763 5.406850 5.467840 6.414388 4.354411 22 H 2.339773 3.943285 4.720963 5.719552 3.540097 23 O 2.610168 3.946957 4.145512 5.183431 2.498055 16 17 18 19 20 16 H 0.000000 17 C 2.184569 0.000000 18 H 2.510180 1.086881 0.000000 19 O 4.338063 4.145503 5.183427 0.000000 20 C 3.939641 4.468803 5.449612 1.412355 0.000000 21 H 4.816276 5.467836 6.414381 2.051916 1.096980 22 H 4.095247 4.720947 5.719527 2.074000 1.102746 23 O 2.806547 3.757385 4.585341 2.289849 1.412355 21 22 23 21 H 0.000000 22 H 1.794863 0.000000 23 O 2.051909 2.074007 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797444 -1.295710 -0.028429 2 6 0 -0.428314 0.777338 -0.825154 3 1 0 -0.402344 1.185598 -1.840185 4 6 0 -0.428308 -0.777294 -0.825195 5 1 0 -0.402374 -1.185498 -1.840250 6 1 0 0.821607 -2.389282 -0.051035 7 6 0 0.701552 -0.777355 1.433497 8 1 0 -0.207527 -1.176918 1.894651 9 1 0 1.548395 -1.168453 2.006107 10 6 0 0.701536 0.777255 1.433552 11 1 0 -0.207550 1.176768 1.894737 12 1 0 1.548369 1.168330 2.006194 13 6 0 2.018636 -0.669725 -0.669573 14 1 0 2.823891 -1.275696 -1.076603 15 6 0 0.797423 1.295716 -0.028334 16 1 0 0.821567 2.389290 -0.050865 17 6 0 2.018626 0.669797 -0.669523 18 1 0 2.823872 1.275812 -1.076508 19 8 0 -1.685600 -1.144924 -0.256374 20 6 0 -2.290243 -0.000009 0.307826 21 1 0 -3.358804 -0.000015 0.059746 22 1 0 -2.169391 -0.000017 1.403930 23 8 0 -1.685628 1.144925 -0.256368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114969 1.1809869 1.0821792 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.506951200307 -2.448537753421 -0.053722185634 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.506951200307 -2.448537753421 -0.053722185634 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.506951200307 -2.448537753421 -0.053722185634 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.506951200307 -2.448537753421 -0.053722185634 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.809395448164 1.468955372272 -1.559314235710 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 -0.809395448164 1.468955372272 -1.559314235710 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 -0.809395448164 1.468955372272 -1.559314235710 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.809395448164 1.468955372272 -1.559314235710 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.760319971241 2.240454968036 -3.477446318611 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -0.760319971241 2.240454968036 -3.477446318611 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -0.809385431109 -1.468873513842 -1.559391751121 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 12 SP 3 bf 34 - 37 -0.809385431109 -1.468873513842 -1.559391751121 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 13 SP 1 bf 38 - 41 -0.809385431109 -1.468873513842 -1.559391751121 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -0.809385431109 -1.468873513842 -1.559391751121 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.760377035053 -2.240266040553 -3.477569119223 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.760377035053 -2.240266040553 -3.477569119223 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 1.552613056998 -4.515088274676 -0.096441669917 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 1.552613056998 -4.515088274676 -0.096441669917 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 1.325740244786 -1.468987871426 2.708917118627 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 1.325740244786 -1.468987871426 2.708917118627 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 1.325740244786 -1.468987871426 2.708917118627 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 1.325740244786 -1.468987871426 2.708917118627 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.392169894742 -2.224053516063 3.580370848776 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.392169894742 -2.224053516063 3.580370848776 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 2.926041729631 -2.208057098883 3.790992445790 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 2.926041729631 -2.208057098883 3.790992445790 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 1.325711347967 1.468798877559 2.709021057795 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 C10 Shell 28 SP 3 bf 72 - 75 1.325711347967 1.468798877559 2.709021057795 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 C10 Shell 29 SP 1 bf 76 - 79 1.325711347967 1.468798877559 2.709021057795 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 1.325711347967 1.468798877559 2.709021057795 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -0.392212631880 2.223770097082 3.580533101489 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -0.392212631880 2.223770097082 3.580533101489 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 2.925993144364 2.207823832781 3.791156622875 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 2.925993144364 2.207823832781 3.791156622875 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 3.814669820499 -1.265596207737 -1.265308831839 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 36 SP 3 bf 91 - 94 3.814669820499 -1.265596207737 -1.265308831839 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 37 SP 1 bf 95 - 98 3.814669820499 -1.265596207737 -1.265308831839 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 3.814669820499 -1.265596207737 -1.265308831839 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.336381077850 -2.410716724390 -2.034485460699 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.336381077850 -2.410716724390 -2.034485460699 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.506910427429 2.448549154400 -0.053543798696 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 1.506910427429 2.448549154400 -0.053543798696 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 1.506910427429 2.448549154400 -0.053543798696 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.506910427429 2.448549154400 -0.053543798696 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 1.552536483803 4.515103570238 -0.096120212115 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 1.552536483803 4.515103570238 -0.096120212115 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 3.814650556158 1.265733361251 -1.265214261617 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 3.814650556158 1.265733361251 -1.265214261617 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 3.814650556158 1.265733361251 -1.265214261617 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 3.814650556158 1.265733361251 -1.265214261617 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.336344057645 2.410934544117 -2.034306022836 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.336344057645 2.410934544117 -2.034306022836 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.185321632874 -2.163593396279 -0.484476787220 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.185321632874 -2.163593396279 -0.484476787220 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.185321632874 -2.163593396279 -0.484476787220 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.185321632874 -2.163593396279 -0.484476787220 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -4.327932020279 -0.000016346756 0.581706671588 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 C20 Shell 58 SP 3 bf 157 - 160 -4.327932020279 -0.000016346756 0.581706671588 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 C20 Shell 59 SP 1 bf 161 - 164 -4.327932020279 -0.000016346756 0.581706671588 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -4.327932020279 -0.000016346756 0.581706671588 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -6.347218930849 -0.000029211827 0.112904005551 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -6.347218930849 -0.000029211827 0.112904005551 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 -4.099554945040 -0.000032949948 2.653042949205 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 -4.099554945040 -0.000032949948 2.653042949205 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.185375908007 2.163594192565 -0.484464446612 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 -3.185375908007 2.163594192565 -0.484464446612 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 -3.185375908007 2.163594192565 -0.484464446612 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.185375908007 2.163594192565 -0.484464446612 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 676.8650850943 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\exo opt+freq b3lyp_631gd.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=0.32D-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 3.95D+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= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.07D-13 5.54D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48768 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02684 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11225 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37307 1.39220 1.48521 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62662 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07264 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18739 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24409 2.26306 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39124 2.41232 2.44113 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48833 2.54457 2.57286 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82171 2.82568 2.86896 2.89868 2.92679 Alpha virt. eigenvalues -- 2.99071 3.15593 4.01864 4.17455 4.21397 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 1 1 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 2 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 3 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 4 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 5 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 6 3S -0.00046 0.00017 -0.00126 0.00328 0.00682 7 3PX -0.00012 0.00027 0.00031 -0.00184 -0.00257 8 3PY -0.00019 0.00004 -0.00080 0.00067 0.00225 9 3PZ -0.00005 -0.00025 -0.00064 -0.00045 -0.00021 10 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 11 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 12 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 13 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 14 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 15 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 16 2 C 1S 0.00001 0.00000 -0.00016 0.70243 -0.70237 17 2S 0.00013 0.00016 -0.00039 0.03512 -0.03655 18 2PX -0.00027 -0.00017 -0.00001 -0.00041 0.00030 19 2PY 0.00010 0.00008 0.00015 -0.00009 -0.00004 20 2PZ 0.00011 0.00006 -0.00001 0.00042 -0.00051 21 3S -0.00181 -0.00106 0.00126 -0.01053 0.02625 22 3PX 0.00134 0.00053 -0.00074 -0.00038 0.00034 23 3PY -0.00028 -0.00035 -0.00050 -0.00064 -0.00514 24 3PZ -0.00053 -0.00009 0.00090 -0.00151 0.00480 25 4XX 0.00019 0.00010 0.00011 -0.00614 0.00587 26 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00582 27 4ZZ 0.00004 0.00002 -0.00005 -0.00609 0.00569 28 4XY -0.00007 -0.00007 0.00003 -0.00006 -0.00001 29 4XZ -0.00007 -0.00005 -0.00014 -0.00009 0.00006 30 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 31 3 H 1S 0.00008 0.00007 0.00005 -0.00019 -0.00015 32 2S -0.00001 0.00009 0.00025 0.00147 -0.00095 33 4 C 1S -0.00001 0.00000 -0.00016 0.70200 0.70280 34 2S -0.00009 0.00019 -0.00039 0.03510 0.03657 35 2PX 0.00023 -0.00022 -0.00001 -0.00041 -0.00030 36 2PY 0.00008 -0.00010 -0.00015 0.00009 -0.00004 37 2PZ -0.00010 0.00009 -0.00001 0.00042 0.00051 38 3S 0.00154 -0.00143 0.00126 -0.01052 -0.02626 39 3PX -0.00120 0.00080 -0.00074 -0.00038 -0.00034 40 3PY -0.00020 0.00040 0.00050 0.00064 -0.00514 41 3PZ 0.00050 -0.00020 0.00090 -0.00151 -0.00480 42 4XX -0.00017 0.00013 0.00011 -0.00614 -0.00587 43 4YY -0.00009 0.00002 -0.00007 -0.00643 -0.00582 44 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 45 4XY -0.00005 0.00008 -0.00003 0.00006 -0.00001 46 4XZ 0.00006 -0.00006 -0.00014 -0.00009 -0.00006 47 4YZ 0.00002 -0.00005 0.00001 0.00011 -0.00003 48 5 H 1S -0.00006 0.00009 0.00005 -0.00019 0.00015 49 2S 0.00003 0.00009 0.00025 0.00147 0.00095 50 6 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 51 2S -0.00003 0.00002 -0.00026 0.00016 0.00019 52 7 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 53 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 54 2PX 0.00005 -0.00001 0.00010 0.00012 0.00015 55 2PY -0.00001 -0.00003 -0.00004 -0.00004 0.00004 56 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 57 3S 0.00016 0.00036 0.00102 0.00002 0.00081 58 3PX -0.00019 -0.00006 -0.00031 -0.00055 -0.00164 59 3PY 0.00008 -0.00004 -0.00011 0.00016 0.00106 60 3PZ -0.00023 -0.00003 -0.00051 -0.00019 -0.00037 61 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 62 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 63 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 64 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00008 65 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00005 66 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 67 8 H 1S -0.00007 0.00003 -0.00009 -0.00002 -0.00019 68 2S 0.00008 -0.00018 -0.00016 -0.00039 -0.00046 69 9 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 70 2S 0.00013 -0.00003 0.00017 0.00048 0.00100 71 10 C 1S 0.00000 -0.00001 -0.00005 -0.00010 0.00017 72 2S 0.00000 -0.00007 -0.00012 -0.00020 0.00046 73 2PX -0.00005 0.00000 0.00010 0.00012 -0.00015 74 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 75 2PZ -0.00003 -0.00001 0.00000 0.00015 -0.00026 76 3S -0.00008 0.00039 0.00102 0.00002 -0.00081 77 3PX 0.00017 -0.00009 -0.00031 -0.00055 0.00164 78 3PY 0.00009 0.00002 0.00011 -0.00016 0.00106 79 3PZ 0.00022 -0.00007 -0.00051 -0.00019 0.00037 80 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 81 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 82 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 83 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 84 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00005 85 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 86 11 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00019 87 2S -0.00011 -0.00016 -0.00016 -0.00039 0.00046 88 12 H 1S -0.00003 -0.00001 0.00000 0.00003 -0.00009 89 2S -0.00013 0.00000 0.00017 0.00048 -0.00100 90 13 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 91 2S -0.00010 0.00010 -0.00009 -0.00022 -0.00022 92 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 93 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 94 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 95 3S 0.00096 -0.00056 0.00015 0.00059 -0.00006 96 3PX -0.00056 0.00031 -0.00033 -0.00023 -0.00018 97 3PY 0.00029 0.00003 0.00029 -0.00011 -0.00053 98 3PZ 0.00018 -0.00006 0.00014 0.00008 0.00009 99 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 100 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 101 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00012 102 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 103 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 104 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00003 105 14 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 106 2S 0.00017 -0.00006 0.00018 0.00000 -0.00004 107 15 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 108 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 109 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 110 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 111 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 112 3S 0.00049 0.00007 -0.00126 0.00329 -0.00682 113 3PX 0.00017 0.00024 0.00031 -0.00184 0.00257 114 3PY -0.00019 0.00000 0.00080 -0.00067 0.00225 115 3PZ 0.00000 -0.00026 -0.00064 -0.00045 0.00021 116 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 117 4YY 0.00003 0.00002 0.00003 -0.00012 0.00023 118 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 119 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 120 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 121 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 122 16 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 123 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 124 17 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 125 2S 0.00012 0.00008 -0.00009 -0.00022 0.00022 126 2PX -0.00003 -0.00001 0.00002 0.00007 -0.00009 127 2PY 0.00001 -0.00002 0.00005 0.00002 0.00004 128 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 129 3S -0.00106 -0.00035 0.00015 0.00059 0.00006 130 3PX 0.00061 0.00019 -0.00033 -0.00023 0.00018 131 3PY 0.00028 -0.00009 -0.00029 0.00011 -0.00053 132 3PZ -0.00019 -0.00002 0.00014 0.00008 -0.00009 133 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 134 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 135 4ZZ 0.00005 0.00005 -0.00003 -0.00011 0.00012 136 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 137 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 138 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 139 18 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 140 2S -0.00018 -0.00002 0.00018 0.00000 0.00004 141 19 O 1S -0.62272 0.77308 -0.00008 -0.00007 -0.00019 142 2S -0.01608 0.02006 -0.00003 -0.00010 -0.00066 143 2PX -0.00020 0.00025 0.00010 -0.00009 -0.00006 144 2PY -0.00053 0.00063 -0.00002 0.00001 -0.00002 145 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 146 3S -0.00844 0.01031 0.00133 0.00108 0.00555 147 3PX -0.00031 0.00024 -0.00062 0.00055 0.00151 148 3PY -0.00018 0.00040 -0.00027 -0.00042 0.00060 149 3PZ 0.00005 -0.00009 0.00032 -0.00027 -0.00005 150 4XX 0.00520 -0.00642 -0.00018 -0.00036 -0.00054 151 4YY 0.00517 -0.00651 -0.00050 -0.00005 -0.00049 152 4ZZ 0.00518 -0.00641 0.00000 -0.00017 -0.00042 153 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 154 4XZ 0.00000 0.00004 0.00017 0.00022 0.00029 155 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 156 20 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 157 2S 0.00004 0.00040 0.04869 -0.00066 0.00000 158 2PX 0.00002 0.00018 0.00080 -0.00003 0.00000 159 2PY 0.00043 -0.00005 0.00000 0.00000 0.00016 160 2PZ -0.00002 -0.00021 -0.00055 -0.00008 0.00000 161 3S -0.00032 -0.00296 -0.01388 0.00267 0.00000 162 3PX -0.00006 -0.00054 -0.00080 0.00169 0.00000 163 3PY -0.00120 0.00013 0.00000 0.00000 0.00002 164 3PZ 0.00007 0.00067 -0.00020 -0.00042 0.00000 165 4XX 0.00001 0.00008 -0.00873 0.00008 0.00000 166 4YY 0.00004 0.00037 -0.00871 -0.00002 0.00000 167 4ZZ 0.00001 0.00008 -0.00878 -0.00010 0.00000 168 4XY 0.00012 -0.00001 0.00000 0.00000 0.00001 169 4XZ -0.00001 -0.00008 -0.00005 -0.00021 0.00000 170 4YZ -0.00015 0.00002 0.00000 0.00000 0.00004 171 21 H 1S 0.00002 0.00017 -0.00018 -0.00001 0.00000 172 2S 0.00001 0.00012 0.00230 0.00035 0.00000 173 22 H 1S 0.00001 0.00013 -0.00003 -0.00017 0.00000 174 2S 0.00001 0.00006 0.00294 -0.00031 0.00000 175 23 O 1S 0.77308 0.62273 -0.00008 -0.00007 0.00019 176 2S 0.01999 0.01617 -0.00003 -0.00010 0.00066 177 2PX 0.00025 0.00020 0.00010 -0.00009 0.00006 178 2PY -0.00065 -0.00050 0.00002 -0.00001 -0.00002 179 2PZ 0.00004 0.00005 -0.00006 0.00005 0.00000 180 3S 0.01044 0.00827 0.00133 0.00109 -0.00555 181 3PX 0.00035 0.00016 -0.00062 0.00055 -0.00151 182 3PY -0.00027 -0.00036 0.00027 0.00042 0.00060 183 3PZ -0.00007 -0.00008 0.00032 -0.00027 0.00005 184 4XX -0.00645 -0.00517 -0.00018 -0.00036 0.00054 185 4YY -0.00644 -0.00525 -0.00050 -0.00005 0.00049 186 4ZZ -0.00642 -0.00516 0.00000 -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 -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 1 1 C 1S -0.70238 0.70233 -0.01275 0.01150 -0.00701 2 2S -0.03816 0.03556 -0.00056 0.00047 -0.00043 3 2PX 0.00002 0.00002 -0.00007 -0.00012 0.00001 4 2PY -0.00085 0.00023 0.00000 0.00001 0.00001 5 2PZ -0.00013 -0.00002 0.00002 0.00010 -0.00005 6 3S 0.03155 -0.01490 0.00092 -0.00278 0.00223 7 3PX -0.00092 0.00042 0.00082 -0.00043 -0.00006 8 3PY 0.01053 -0.00135 -0.00005 -0.00073 -0.00022 9 3PZ 0.00025 -0.00010 -0.00039 0.00022 0.00151 10 4XX 0.00581 -0.00630 -0.00004 0.00007 -0.00009 11 4YY 0.00552 -0.00602 0.00016 0.00002 0.00001 12 4ZZ 0.00571 -0.00629 0.00002 -0.00001 -0.00019 13 4XY 0.00000 0.00002 -0.00003 0.00009 -0.00001 14 4XZ 0.00001 -0.00001 0.00007 -0.00010 0.00001 15 4YZ -0.00003 -0.00001 0.00002 -0.00004 -0.00003 16 2 C 1S -0.00168 -0.00156 0.00002 0.00001 0.00002 17 2S -0.00120 -0.00045 -0.00021 -0.00020 -0.00023 18 2PX 0.00025 0.00005 -0.00008 -0.00009 -0.00005 19 2PY -0.00008 0.00008 0.00001 -0.00005 0.00012 20 2PZ 0.00009 -0.00004 0.00005 0.00005 -0.00016 21 3S 0.01491 0.00407 0.00026 0.00024 0.00071 22 3PX 0.00260 0.00092 0.00129 0.00200 -0.00014 23 3PY -0.00197 0.00044 -0.00017 -0.00048 -0.00017 24 3PZ 0.00516 0.00126 -0.00038 -0.00136 0.00095 25 4XX 0.00000 -0.00017 -0.00004 -0.00006 -0.00004 26 4YY -0.00013 -0.00015 -0.00008 -0.00009 -0.00011 27 4ZZ -0.00013 -0.00019 -0.00009 -0.00008 -0.00002 28 4XY -0.00011 -0.00013 0.00004 -0.00005 0.00001 29 4XZ -0.00007 -0.00007 0.00010 0.00006 -0.00001 30 4YZ -0.00010 -0.00006 -0.00004 -0.00001 0.00004 31 3 H 1S -0.00021 -0.00008 -0.00013 -0.00024 0.00005 32 2S 0.00072 0.00004 -0.00008 -0.00027 0.00053 33 4 C 1S 0.00168 -0.00156 0.00002 -0.00001 0.00002 34 2S 0.00120 -0.00045 -0.00021 0.00020 -0.00023 35 2PX -0.00025 0.00005 -0.00008 0.00009 -0.00005 36 2PY -0.00009 -0.00008 -0.00001 -0.00005 -0.00012 37 2PZ -0.00009 -0.00004 0.00005 -0.00005 -0.00016 38 3S -0.01490 0.00408 0.00026 -0.00024 0.00070 39 3PX -0.00260 0.00092 0.00129 -0.00200 -0.00014 40 3PY -0.00197 -0.00044 0.00017 -0.00048 0.00017 41 3PZ -0.00516 0.00127 -0.00038 0.00136 0.00095 42 4XX 0.00000 -0.00017 -0.00004 0.00006 -0.00004 43 4YY 0.00013 -0.00015 -0.00008 0.00009 -0.00011 44 4ZZ 0.00013 -0.00019 -0.00009 0.00008 -0.00002 45 4XY -0.00011 0.00013 -0.00004 -0.00005 -0.00001 46 4XZ 0.00007 -0.00007 0.00010 -0.00006 -0.00001 47 4YZ -0.00010 0.00006 0.00004 -0.00001 -0.00004 48 5 H 1S 0.00021 -0.00008 -0.00013 0.00024 0.00005 49 2S -0.00072 0.00004 -0.00008 0.00027 0.00052 50 6 H 1S 0.00012 -0.00002 -0.00006 0.00003 -0.00015 51 2S 0.00042 0.00181 -0.00004 0.00010 -0.00023 52 7 C 1S -0.00693 0.00684 -0.00187 0.00212 0.70112 53 2S 0.00011 0.00011 -0.00041 0.00055 0.03527 54 2PX -0.00002 0.00002 -0.00014 0.00013 -0.00003 55 2PY -0.00007 -0.00003 -0.00011 -0.00004 0.00003 56 2PZ 0.00049 -0.00006 0.00010 -0.00013 -0.00019 57 3S -0.01035 0.00341 0.00071 -0.00185 -0.01015 58 3PX -0.00028 0.00001 0.00064 -0.00138 0.00016 59 3PY -0.00067 -0.00049 0.00023 -0.00095 0.00097 60 3PZ 0.00408 -0.00141 -0.00070 0.00079 0.00090 61 4XX 0.00009 -0.00019 -0.00010 0.00008 -0.00624 62 4YY 0.00012 -0.00017 -0.00010 0.00009 -0.00663 63 4ZZ 0.00005 -0.00026 0.00001 0.00004 -0.00638 64 4XY -0.00003 0.00003 -0.00002 -0.00004 -0.00001 65 4XZ 0.00000 0.00001 -0.00005 0.00004 0.00001 66 4YZ 0.00013 -0.00015 0.00000 0.00006 -0.00009 67 8 H 1S 0.00035 -0.00015 0.00002 -0.00006 -0.00010 68 2S 0.00004 -0.00005 0.00054 -0.00075 0.00200 69 9 H 1S 0.00032 -0.00010 -0.00012 0.00025 -0.00012 70 2S 0.00018 -0.00008 -0.00007 0.00017 0.00173 71 10 C 1S 0.00693 0.00683 -0.00187 -0.00212 0.70305 72 2S -0.00011 0.00011 -0.00041 -0.00055 0.03537 73 2PX 0.00002 0.00002 -0.00014 -0.00013 -0.00003 74 2PY -0.00007 0.00003 0.00011 -0.00004 -0.00003 75 2PZ -0.00049 -0.00006 0.00010 0.00013 -0.00019 76 3S 0.01036 0.00341 0.00071 0.00185 -0.01020 77 3PX 0.00028 0.00001 0.00064 0.00138 0.00016 78 3PY -0.00067 0.00049 -0.00023 -0.00095 -0.00096 79 3PZ -0.00408 -0.00141 -0.00070 -0.00079 0.00091 80 4XX -0.00009 -0.00019 -0.00010 -0.00008 -0.00625 81 4YY -0.00012 -0.00017 -0.00010 -0.00009 -0.00664 82 4ZZ -0.00005 -0.00026 0.00001 -0.00004 -0.00640 83 4XY -0.00003 -0.00003 0.00002 -0.00004 0.00001 84 4XZ 0.00000 0.00001 -0.00005 -0.00004 0.00001 85 4YZ 0.00013 0.00015 0.00000 0.00006 0.00009 86 11 H 1S -0.00035 -0.00015 0.00002 0.00006 -0.00010 87 2S -0.00004 -0.00005 0.00054 0.00075 0.00201 88 12 H 1S -0.00032 -0.00010 -0.00012 -0.00025 -0.00012 89 2S -0.00018 -0.00008 -0.00007 -0.00017 0.00173 90 13 C 1S -0.01138 0.01267 0.70181 -0.70215 0.00161 91 2S -0.00022 0.00043 0.03482 -0.03587 -0.00022 92 2PX 0.00015 0.00003 -0.00027 0.00036 0.00008 93 2PY -0.00008 -0.00001 -0.00014 -0.00026 -0.00009 94 2PZ -0.00011 -0.00001 0.00012 -0.00017 -0.00008 95 3S -0.01248 0.00280 -0.00690 0.01865 0.00059 96 3PX 0.00641 -0.00132 0.00103 -0.00329 -0.00055 97 3PY -0.00241 -0.00035 0.00031 0.00516 0.00031 98 3PZ -0.00323 0.00067 -0.00048 0.00161 0.00035 99 4XX 0.00016 -0.00024 -0.00664 0.00634 -0.00014 100 4YY 0.00016 -0.00015 -0.00657 0.00611 -0.00010 101 4ZZ 0.00018 -0.00024 -0.00669 0.00643 -0.00006 102 4XY 0.00012 -0.00016 -0.00011 0.00000 0.00006 103 4XZ 0.00003 0.00001 -0.00005 0.00008 -0.00007 104 4YZ -0.00006 0.00009 0.00006 0.00000 0.00003 105 14 H 1S -0.00011 -0.00012 -0.00039 0.00039 0.00006 106 2S -0.00164 0.00028 0.00111 -0.00013 0.00026 107 15 C 1S 0.70287 0.70183 -0.01275 -0.01150 -0.00703 108 2S 0.03818 0.03553 -0.00056 -0.00047 -0.00043 109 2PX -0.00002 0.00002 -0.00007 0.00012 0.00001 110 2PY -0.00085 -0.00023 0.00000 0.00001 -0.00001 111 2PZ 0.00013 -0.00002 0.00002 -0.00010 -0.00005 112 3S -0.03156 -0.01488 0.00092 0.00278 0.00224 113 3PX 0.00092 0.00042 0.00082 0.00043 -0.00006 114 3PY 0.01053 0.00134 0.00005 -0.00073 0.00022 115 3PZ -0.00025 -0.00010 -0.00039 -0.00022 0.00151 116 4XX -0.00581 -0.00629 -0.00004 -0.00007 -0.00009 117 4YY -0.00552 -0.00601 0.00016 -0.00002 0.00001 118 4ZZ -0.00572 -0.00629 0.00002 0.00001 -0.00019 119 4XY 0.00000 -0.00002 0.00003 0.00009 0.00001 120 4XZ -0.00001 -0.00001 0.00007 0.00010 0.00001 121 4YZ -0.00003 0.00001 -0.00002 -0.00004 0.00003 122 16 H 1S -0.00012 -0.00002 -0.00006 -0.00003 -0.00015 123 2S -0.00042 0.00181 -0.00004 -0.00010 -0.00023 124 17 C 1S 0.01139 0.01266 0.70174 0.70222 0.00162 125 2S 0.00022 0.00043 0.03482 0.03587 -0.00022 126 2PX -0.00015 0.00003 -0.00027 -0.00036 0.00008 127 2PY -0.00008 0.00001 0.00014 -0.00026 0.00009 128 2PZ 0.00011 -0.00001 0.00012 0.00017 -0.00008 129 3S 0.01248 0.00279 -0.00690 -0.01866 0.00060 130 3PX -0.00641 -0.00131 0.00103 0.00329 -0.00056 131 3PY -0.00241 0.00036 -0.00031 0.00516 -0.00031 132 3PZ 0.00323 0.00066 -0.00048 -0.00161 0.00035 133 4XX -0.00016 -0.00024 -0.00664 -0.00634 -0.00014 134 4YY -0.00016 -0.00015 -0.00657 -0.00611 -0.00010 135 4ZZ -0.00018 -0.00024 -0.00669 -0.00643 -0.00006 136 4XY 0.00012 0.00016 0.00011 0.00000 -0.00006 137 4XZ -0.00003 0.00001 -0.00005 -0.00008 -0.00007 138 4YZ -0.00006 -0.00009 -0.00006 0.00000 -0.00003 139 18 H 1S 0.00011 -0.00012 -0.00039 -0.00039 0.00006 140 2S 0.00165 0.00028 0.00111 0.00013 0.00026 141 19 O 1S -0.00005 0.00000 -0.00006 0.00007 0.00007 142 2S -0.00030 -0.00001 -0.00027 0.00030 0.00032 143 2PX 0.00003 -0.00003 -0.00004 0.00004 0.00003 144 2PY 0.00001 0.00001 -0.00001 -0.00001 0.00001 145 2PZ -0.00003 -0.00002 0.00003 -0.00003 0.00002 146 3S 0.00243 -0.00018 0.00146 -0.00188 -0.00179 147 3PX 0.00125 -0.00022 0.00048 -0.00065 -0.00036 148 3PY 0.00039 0.00003 0.00016 -0.00004 -0.00041 149 3PZ 0.00003 0.00021 -0.00025 0.00028 -0.00022 150 4XX 0.00003 -0.00003 -0.00012 0.00011 0.00017 151 4YY -0.00010 -0.00006 -0.00018 0.00021 0.00014 152 4ZZ -0.00018 0.00002 -0.00018 0.00019 0.00022 153 4XY 0.00010 -0.00003 0.00004 -0.00003 -0.00004 154 4XZ -0.00003 0.00004 -0.00003 0.00002 -0.00001 155 4YZ 0.00003 -0.00002 -0.00002 0.00001 -0.00003 156 20 C 1S 0.00000 0.00003 -0.00001 0.00000 -0.00001 157 2S 0.00000 0.00021 -0.00008 0.00000 -0.00013 158 2PX 0.00000 0.00010 0.00000 0.00000 -0.00009 159 2PY 0.00012 0.00000 0.00000 0.00002 0.00000 160 2PZ 0.00000 0.00007 0.00003 0.00000 -0.00011 161 3S 0.00000 -0.00094 0.00027 0.00000 0.00145 162 3PX 0.00000 -0.00089 -0.00008 0.00000 0.00089 163 3PY -0.00033 0.00000 0.00000 0.00011 0.00000 164 3PZ 0.00000 -0.00034 -0.00004 0.00000 0.00030 165 4XX 0.00000 0.00002 -0.00002 0.00000 -0.00013 166 4YY 0.00000 0.00007 0.00002 0.00000 -0.00004 167 4ZZ 0.00000 0.00007 -0.00004 0.00000 -0.00005 168 4XY 0.00002 0.00000 0.00000 0.00001 0.00000 169 4XZ 0.00000 0.00003 0.00000 0.00000 -0.00005 170 4YZ 0.00003 0.00000 0.00000 -0.00002 0.00000 171 21 H 1S 0.00000 -0.00004 -0.00002 0.00000 0.00002 172 2S 0.00000 -0.00038 -0.00007 0.00000 0.00030 173 22 H 1S 0.00000 0.00014 0.00003 0.00000 -0.00012 174 2S 0.00000 0.00034 -0.00011 0.00000 -0.00068 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 -0.00004 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 -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 1 1 C 1S -0.00710 -0.00930 -0.01051 -0.09068 0.00507 2 2S -0.00020 0.01629 0.01496 0.16420 -0.00815 3 2PX -0.00004 -0.01094 -0.01312 0.00737 -0.05720 4 2PY 0.00005 0.00466 0.00115 0.04479 -0.00538 5 2PZ 0.00021 -0.00323 -0.00425 -0.00514 -0.04805 6 3S 0.00131 0.00953 0.03475 0.14286 -0.01163 7 3PX 0.00040 -0.00004 -0.00939 0.00202 -0.00864 8 3PY -0.00062 0.00233 0.01386 0.02680 -0.00609 9 3PZ 0.00157 -0.00129 0.00322 -0.00194 -0.01418 10 4XX -0.00003 0.00230 0.00304 -0.00176 0.00320 11 4YY -0.00002 0.00001 -0.00044 0.00067 -0.00033 12 4ZZ -0.00013 -0.00005 -0.00052 -0.00148 -0.00201 13 4XY 0.00001 -0.00095 -0.00110 0.00139 -0.00467 14 4XZ 0.00001 0.00131 0.00131 -0.00059 0.00556 15 4YZ -0.00003 -0.00053 -0.00043 -0.00080 -0.00354 16 2 C 1S 0.00002 -0.05304 0.04541 -0.05743 -0.10453 17 2S 0.00055 0.09768 -0.09328 0.11118 0.20776 18 2PX 0.00002 -0.05817 0.06309 0.05034 -0.01770 19 2PY 0.00003 -0.00751 -0.03485 -0.01744 -0.03404 20 2PZ 0.00020 0.02904 -0.03088 0.01522 -0.01729 21 3S -0.00338 0.03688 0.01261 0.06920 0.16452 22 3PX 0.00016 0.00425 -0.01609 0.00737 0.00408 23 3PY 0.00090 -0.00320 -0.01272 -0.00447 -0.01323 24 3PZ -0.00245 -0.00086 0.02256 -0.00118 -0.00303 25 4XX 0.00008 0.00718 -0.00933 -0.00180 -0.00527 26 4YY 0.00011 -0.00159 0.00861 0.00116 0.00310 27 4ZZ 0.00008 -0.00273 0.00074 -0.00115 -0.00365 28 4XY 0.00001 -0.00156 0.00512 0.00074 -0.00161 29 4XZ -0.00001 -0.00774 0.00811 0.00459 -0.00130 30 4YZ 0.00006 -0.00011 -0.00185 -0.00056 -0.00129 31 3 H 1S -0.00007 0.01519 -0.01734 0.02646 0.06721 32 2S -0.00090 0.00001 0.00339 0.00090 0.01589 33 4 C 1S -0.00002 -0.05303 -0.04541 -0.05743 -0.10454 34 2S -0.00055 0.09767 0.09328 0.11118 0.20778 35 2PX -0.00002 -0.05817 -0.06309 0.05034 -0.01769 36 2PY 0.00003 0.00751 -0.03485 0.01744 0.03403 37 2PZ -0.00020 0.02905 0.03088 0.01522 -0.01728 38 3S 0.00339 0.03688 -0.01261 0.06920 0.16454 39 3PX -0.00016 0.00425 0.01608 0.00737 0.00408 40 3PY 0.00090 0.00320 -0.01272 0.00447 0.01323 41 3PZ 0.00245 -0.00086 -0.02256 -0.00118 -0.00303 42 4XX -0.00008 0.00718 0.00933 -0.00180 -0.00527 43 4YY -0.00011 -0.00159 -0.00861 0.00116 0.00310 44 4ZZ -0.00008 -0.00273 -0.00074 -0.00115 -0.00365 45 4XY 0.00001 0.00156 0.00512 -0.00074 0.00161 46 4XZ 0.00001 -0.00774 -0.00811 0.00459 -0.00130 47 4YZ 0.00006 0.00011 -0.00185 0.00056 0.00129 48 5 H 1S 0.00007 0.01519 0.01734 0.02646 0.06721 49 2S 0.00091 0.00001 -0.00339 0.00090 0.01589 50 6 H 1S -0.00011 0.00269 0.00433 0.03613 -0.00140 51 2S -0.00047 0.00214 0.00483 0.00905 -0.00165 52 7 C 1S 0.70329 -0.00411 -0.00286 -0.06447 0.06240 53 2S 0.03606 0.00623 0.00455 0.12028 -0.11898 54 2PX -0.00001 -0.00211 -0.00222 0.00396 -0.01052 55 2PY 0.00005 0.00007 -0.00217 0.01691 -0.02258 56 2PZ -0.00025 -0.00345 -0.00254 -0.03762 -0.00449 57 3S -0.01878 0.00408 -0.00382 0.08157 -0.09592 58 3PX 0.00005 -0.00194 -0.00008 0.00092 -0.00165 59 3PY -0.00286 0.00160 0.00149 0.00078 -0.00626 60 3PZ 0.00151 -0.00249 0.00177 -0.00027 -0.00157 61 4XX -0.00601 0.00001 0.00040 -0.00215 0.00031 62 4YY -0.00598 -0.00024 -0.00047 0.00103 -0.00177 63 4ZZ -0.00612 0.00019 0.00013 0.00229 0.00278 64 4XY 0.00001 0.00005 0.00009 -0.00001 0.00003 65 4XZ 0.00002 0.00048 0.00055 -0.00050 0.00096 66 4YZ 0.00003 0.00018 0.00024 -0.00011 0.00116 67 8 H 1S 0.00024 0.00257 0.00301 0.02731 -0.03451 68 2S 0.00198 0.00205 0.00263 -0.00005 -0.00924 69 9 H 1S 0.00021 0.00096 0.00081 0.02846 -0.04006 70 2S 0.00185 0.00137 0.00064 0.00089 -0.01015 71 10 C 1S -0.70136 -0.00411 0.00286 -0.06447 0.06241 72 2S -0.03597 0.00623 -0.00455 0.12028 -0.11900 73 2PX 0.00001 -0.00211 0.00222 0.00396 -0.01052 74 2PY 0.00005 -0.00007 -0.00217 -0.01691 0.02257 75 2PZ 0.00025 -0.00345 0.00254 -0.03762 -0.00448 76 3S 0.01875 0.00408 0.00382 0.08157 -0.09593 77 3PX -0.00005 -0.00195 0.00008 0.00092 -0.00165 78 3PY -0.00286 -0.00160 0.00149 -0.00078 0.00625 79 3PZ -0.00151 -0.00249 -0.00177 -0.00027 -0.00156 80 4XX 0.00599 0.00001 -0.00040 -0.00215 0.00031 81 4YY 0.00596 -0.00024 0.00047 0.00103 -0.00176 82 4ZZ 0.00611 0.00018 -0.00013 0.00229 0.00278 83 4XY 0.00001 -0.00005 0.00009 0.00001 -0.00003 84 4XZ -0.00002 0.00048 -0.00055 -0.00050 0.00096 85 4YZ 0.00003 -0.00018 0.00024 0.00011 -0.00116 86 11 H 1S -0.00024 0.00257 -0.00301 0.02731 -0.03452 87 2S -0.00198 0.00205 -0.00262 -0.00005 -0.00924 88 12 H 1S -0.00021 0.00096 -0.00081 0.02846 -0.04007 89 2S -0.00184 0.00137 -0.00064 0.00089 -0.01015 90 13 C 1S 0.00183 -0.00217 -0.00091 -0.08384 0.04578 91 2S -0.00035 0.00600 0.00428 0.15897 -0.08724 92 2PX 0.00012 -0.00315 -0.00221 -0.04276 -0.00772 93 2PY 0.00004 0.00090 -0.00152 0.03797 -0.02982 94 2PZ -0.00003 0.00074 0.00042 0.02160 -0.01287 95 3S 0.00357 -0.00264 -0.02106 0.09167 -0.06978 96 3PX -0.00161 0.00386 0.01155 0.00100 -0.00072 97 3PY 0.00172 -0.00058 -0.01213 0.00003 -0.00087 98 3PZ 0.00088 -0.00055 -0.00279 -0.00067 -0.00292 99 4XX -0.00014 0.00025 0.00017 0.00034 0.00306 100 4YY -0.00014 0.00027 0.00004 0.00234 -0.00196 101 4ZZ -0.00007 0.00029 0.00031 -0.00627 0.00291 102 4XY -0.00001 -0.00006 0.00035 -0.00072 0.00076 103 4XZ -0.00008 -0.00022 -0.00007 -0.00512 0.00278 104 4YZ 0.00007 -0.00001 -0.00006 0.00028 -0.00081 105 14 H 1S 0.00009 0.00042 -0.00003 0.02920 -0.02404 106 2S 0.00068 -0.00139 -0.00478 -0.00060 -0.00486 107 15 C 1S 0.00708 -0.00930 0.01051 -0.09068 0.00509 108 2S 0.00020 0.01629 -0.01496 0.16420 -0.00819 109 2PX 0.00004 -0.01094 0.01312 0.00737 -0.05720 110 2PY 0.00005 -0.00466 0.00115 -0.04479 0.00538 111 2PZ -0.00021 -0.00323 0.00425 -0.00514 -0.04805 112 3S -0.00130 0.00953 -0.03475 0.14286 -0.01166 113 3PX -0.00040 -0.00004 0.00939 0.00202 -0.00864 114 3PY -0.00062 -0.00233 0.01386 -0.02680 0.00610 115 3PZ -0.00156 -0.00129 -0.00322 -0.00194 -0.01418 116 4XX 0.00003 0.00230 -0.00304 -0.00176 0.00320 117 4YY 0.00002 0.00001 0.00044 0.00067 -0.00033 118 4ZZ 0.00013 -0.00005 0.00052 -0.00148 -0.00201 119 4XY 0.00001 0.00095 -0.00110 -0.00139 0.00467 120 4XZ -0.00001 0.00131 -0.00131 -0.00059 0.00556 121 4YZ -0.00003 0.00053 -0.00043 0.00080 0.00354 122 16 H 1S 0.00011 0.00269 -0.00433 0.03613 -0.00142 123 2S 0.00047 0.00214 -0.00483 0.00905 -0.00166 124 17 C 1S -0.00182 -0.00217 0.00091 -0.08384 0.04579 125 2S 0.00035 0.00600 -0.00428 0.15897 -0.08725 126 2PX -0.00012 -0.00315 0.00221 -0.04276 -0.00772 127 2PY 0.00004 -0.00090 -0.00152 -0.03797 0.02981 128 2PZ 0.00003 0.00074 -0.00042 0.02160 -0.01287 129 3S -0.00357 -0.00265 0.02106 0.09167 -0.06979 130 3PX 0.00161 0.00386 -0.01155 0.00100 -0.00072 131 3PY 0.00172 0.00058 -0.01213 -0.00003 0.00087 132 3PZ -0.00088 -0.00055 0.00279 -0.00067 -0.00292 133 4XX 0.00014 0.00025 -0.00017 0.00034 0.00306 134 4YY 0.00014 0.00027 -0.00004 0.00234 -0.00196 135 4ZZ 0.00007 0.00029 -0.00031 -0.00627 0.00291 136 4XY -0.00001 0.00006 0.00035 0.00072 -0.00076 137 4XZ 0.00008 -0.00022 0.00007 -0.00512 0.00278 138 4YZ 0.00007 0.00001 -0.00006 -0.00027 0.00081 139 18 H 1S -0.00009 0.00042 0.00003 0.02920 -0.02404 140 2S -0.00068 -0.00140 0.00478 -0.00060 -0.00486 141 19 O 1S 0.00001 -0.13097 -0.15110 0.02219 0.00814 142 2S 0.00007 0.28232 0.32922 -0.04956 -0.01918 143 2PX -0.00001 0.02477 0.03469 0.03478 0.11630 144 2PY -0.00005 0.08273 0.05558 -0.02057 -0.03974 145 2PZ -0.00002 0.00434 0.00023 -0.01505 -0.07689 146 3S -0.00092 0.29060 0.35900 -0.05754 -0.02179 147 3PX -0.00055 0.01360 0.03126 0.01527 0.05225 148 3PY 0.00005 0.04972 0.03362 -0.01137 -0.01888 149 3PZ 0.00007 0.00243 -0.00429 -0.00670 -0.03505 150 4XX -0.00007 0.00099 0.00276 0.00346 0.00603 151 4YY 0.00002 0.00592 -0.00183 -0.00250 -0.00599 152 4ZZ 0.00004 -0.00629 -0.00650 0.00065 -0.00040 153 4XY -0.00001 0.00031 0.00213 0.00331 0.00910 154 4XZ -0.00004 -0.00610 -0.00647 -0.00013 -0.00264 155 4YZ 0.00003 0.00361 0.00164 -0.00196 -0.00682 156 20 C 1S 0.00000 -0.08663 0.00000 0.03490 0.10034 157 2S 0.00000 0.16724 0.00000 -0.07099 -0.20761 158 2PX 0.00000 0.06532 0.00000 -0.00808 0.01139 159 2PY 0.00005 0.00000 -0.13237 0.00000 0.00000 160 2PZ 0.00000 -0.05544 0.00000 0.01562 0.00044 161 3S 0.00000 0.03287 0.00000 -0.03732 -0.15103 162 3PX 0.00000 -0.01025 0.00000 0.00369 0.00402 163 3PY 0.00023 0.00000 -0.00862 0.00000 0.00000 164 3PZ 0.00000 0.01302 0.00000 -0.00176 -0.00812 165 4XX 0.00000 -0.00081 0.00000 0.00217 0.00468 166 4YY 0.00000 0.00793 0.00000 -0.00251 -0.00214 167 4ZZ 0.00000 -0.00449 0.00000 0.00143 0.00349 168 4XY 0.00003 0.00000 -0.01866 0.00000 0.00000 169 4XZ 0.00000 -0.00848 0.00000 0.00114 -0.00252 170 4YZ -0.00002 0.00000 0.01687 0.00000 0.00000 171 21 H 1S 0.00000 0.02592 0.00000 -0.01765 -0.06721 172 2S 0.00000 0.00181 0.00000 -0.00176 -0.01688 173 22 H 1S 0.00000 0.02672 0.00000 -0.01414 -0.06312 174 2S 0.00000 -0.00319 0.00000 0.00171 -0.01390 175 23 O 1S -0.00001 -0.13097 0.15110 0.02219 0.00814 176 2S -0.00007 0.28232 -0.32922 -0.04956 -0.01917 177 2PX 0.00001 0.02478 -0.03469 0.03478 0.11630 178 2PY -0.00005 -0.08273 0.05558 0.02057 0.03974 179 2PZ 0.00002 0.00434 -0.00023 -0.01505 -0.07688 180 3S 0.00091 0.29061 -0.35899 -0.05754 -0.02178 181 3PX 0.00055 0.01360 -0.03126 0.01527 0.05225 182 3PY 0.00005 -0.04972 0.03362 0.01137 0.01888 183 3PZ -0.00007 0.00243 0.00429 -0.00670 -0.03505 184 4XX 0.00008 0.00099 -0.00276 0.00346 0.00603 185 4YY -0.00002 0.00592 0.00184 -0.00250 -0.00599 186 4ZZ -0.00004 -0.00629 0.00650 0.00065 -0.00040 187 4XY -0.00001 -0.00031 0.00213 -0.00331 -0.00910 188 4XZ 0.00004 -0.00610 0.00647 -0.00013 -0.00264 189 4YZ 0.00003 -0.00362 0.00164 0.00196 0.00682 16 17 18 19 20 O O O O O Eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 1 1 C 1S -0.12156 0.00582 -0.04700 -0.00702 -0.08604 2 2S 0.23435 -0.01280 0.09375 0.01411 0.17562 3 2PX 0.00092 0.05457 -0.03974 0.05808 0.01206 4 2PY -0.00056 0.00762 0.00358 -0.00151 -0.08338 5 2PZ -0.00189 -0.07233 -0.03958 0.10266 0.00609 6 3S 0.20006 -0.00383 0.08992 0.01061 0.17548 7 3PX 0.00600 0.00765 -0.00243 0.01590 -0.00002 8 3PY 0.00237 0.00746 0.00206 -0.00185 -0.02835 9 3PZ -0.00437 -0.01400 -0.01117 0.03410 0.00006 10 4XX -0.00248 0.00477 -0.00425 -0.00544 -0.00467 11 4YY -0.00110 0.00071 0.00166 0.00016 0.00342 12 4ZZ -0.00124 -0.00571 -0.00341 0.00457 -0.00753 13 4XY 0.00027 0.00531 -0.00428 0.00187 0.00091 14 4XZ -0.00002 -0.00321 0.00299 -0.00544 -0.00108 15 4YZ -0.00004 -0.00633 -0.00248 0.00352 0.00160 16 2 C 1S 0.04897 0.01144 -0.03487 -0.08671 0.05228 17 2S -0.09517 -0.02258 0.06796 0.18246 -0.10830 18 2PX -0.05624 0.00974 0.13032 -0.01037 0.01774 19 2PY -0.04814 0.00081 -0.05574 0.09186 0.13811 20 2PZ -0.01855 -0.01901 -0.01802 -0.03071 0.08819 21 3S -0.08913 -0.02259 0.07708 0.16245 -0.10659 22 3PX -0.01143 0.00340 0.03427 0.00717 -0.00176 23 3PY -0.00605 0.00023 -0.01410 0.02482 0.04541 24 3PZ -0.00689 -0.00963 0.00143 -0.01956 0.02733 25 4XX -0.00125 0.00186 -0.00955 -0.00029 0.01144 26 4YY 0.00559 -0.00022 0.00296 -0.00999 -0.00461 27 4ZZ -0.00142 -0.00141 0.00101 0.00135 0.00092 28 4XY -0.00426 0.00018 0.00601 -0.00244 -0.00141 29 4XZ -0.00544 -0.00073 0.00857 -0.00136 0.00096 30 4YZ -0.00113 -0.00010 -0.00258 -0.00326 0.00527 31 3 H 1S -0.03208 -0.00057 0.02669 0.09272 -0.05624 32 2S -0.00705 -0.00148 0.00933 0.03277 -0.02444 33 4 C 1S -0.04895 0.01144 -0.03488 0.08671 0.05228 34 2S 0.09513 -0.02258 0.06796 -0.18246 -0.10829 35 2PX 0.05624 0.00974 0.13032 0.01038 0.01774 36 2PY -0.04815 -0.00081 0.05574 0.09185 -0.13812 37 2PZ 0.01855 -0.01901 -0.01802 0.03071 0.08818 38 3S 0.08910 -0.02259 0.07708 -0.16245 -0.10658 39 3PX 0.01143 0.00340 0.03427 -0.00717 -0.00176 40 3PY -0.00605 -0.00023 0.01409 0.02482 -0.04542 41 3PZ 0.00689 -0.00963 0.00143 0.01956 0.02733 42 4XX 0.00125 0.00186 -0.00955 0.00029 0.01144 43 4YY -0.00559 -0.00022 0.00296 0.00999 -0.00461 44 4ZZ 0.00142 -0.00141 0.00101 -0.00135 0.00092 45 4XY -0.00426 -0.00018 -0.00601 -0.00244 0.00141 46 4XZ 0.00544 -0.00073 0.00857 0.00136 0.00096 47 4YZ -0.00113 0.00010 0.00258 -0.00326 -0.00527 48 5 H 1S 0.03207 -0.00057 0.02669 -0.09271 -0.05624 49 2S 0.00705 -0.00148 0.00933 -0.03277 -0.02444 50 6 H 1S 0.07730 -0.00547 0.03276 0.00573 0.10607 51 2S 0.01784 0.00025 0.00990 0.00194 0.04866 52 7 C 1S -0.05625 0.10468 0.03463 -0.07891 0.03598 53 2S 0.10751 -0.19939 -0.06701 0.15804 -0.07264 54 2PX 0.00317 0.01205 -0.01377 0.00899 0.00910 55 2PY -0.05233 -0.03592 -0.02279 -0.07867 -0.06602 56 2PZ -0.04294 -0.00996 -0.04348 0.00830 -0.08105 57 3S 0.09126 -0.17757 -0.06892 0.15177 -0.07254 58 3PX -0.00019 0.00634 -0.00634 0.00252 0.00274 59 3PY -0.01556 -0.00657 -0.00549 -0.02469 -0.02152 60 3PZ -0.00670 -0.00057 -0.01043 0.00649 -0.02662 61 4XX 0.00009 0.00079 -0.00147 0.00424 -0.00250 62 4YY -0.00672 -0.00314 -0.00148 -0.00886 -0.00224 63 4ZZ 0.00612 0.00404 0.00491 0.00028 0.00722 64 4XY -0.00021 -0.00006 -0.00023 -0.00070 -0.00006 65 4XZ -0.00047 -0.00138 0.00012 -0.00051 -0.00088 66 4YZ 0.00318 0.00170 0.00147 -0.00196 0.00454 67 8 H 1S 0.03447 -0.06659 -0.02298 0.07014 -0.03632 68 2S 0.00444 -0.01191 -0.00728 0.02784 -0.01466 69 9 H 1S 0.03498 -0.05982 -0.03570 0.07638 -0.03386 70 2S 0.00615 -0.01457 -0.01367 0.02890 -0.01493 71 10 C 1S 0.05624 0.10468 0.03462 0.07891 0.03599 72 2S -0.10749 -0.19939 -0.06700 -0.15804 -0.07266 73 2PX -0.00316 0.01205 -0.01377 -0.00899 0.00910 74 2PY -0.05233 0.03593 0.02280 -0.07867 0.06601 75 2PZ 0.04293 -0.00996 -0.04348 -0.00831 -0.08105 76 3S -0.09125 -0.17757 -0.06892 -0.15177 -0.07256 77 3PX 0.00019 0.00634 -0.00634 -0.00252 0.00274 78 3PY -0.01556 0.00657 0.00549 -0.02469 0.02151 79 3PZ 0.00670 -0.00057 -0.01043 -0.00649 -0.02662 80 4XX -0.00009 0.00079 -0.00146 -0.00424 -0.00250 81 4YY 0.00672 -0.00314 -0.00148 0.00886 -0.00224 82 4ZZ -0.00612 0.00404 0.00491 -0.00028 0.00722 83 4XY -0.00021 0.00006 0.00023 -0.00070 0.00006 84 4XZ 0.00047 -0.00138 0.00012 0.00051 -0.00088 85 4YZ 0.00318 -0.00170 -0.00147 -0.00196 -0.00454 86 11 H 1S -0.03447 -0.06659 -0.02298 -0.07014 -0.03633 87 2S -0.00444 -0.01191 -0.00727 -0.02784 -0.01467 88 12 H 1S -0.03498 -0.05982 -0.03570 -0.07638 -0.03387 89 2S -0.00615 -0.01457 -0.01367 -0.02890 -0.01493 90 13 C 1S -0.04808 -0.11326 0.04831 -0.00603 0.02804 91 2S 0.09330 0.21896 -0.09585 0.01104 -0.05587 92 2PX -0.04183 0.00724 -0.06566 0.00553 -0.06035 93 2PY -0.05985 0.07836 -0.05757 -0.00795 -0.09321 94 2PZ 0.02152 -0.01341 0.01377 0.01416 0.04097 95 3S 0.06010 0.16874 -0.09022 0.01681 -0.04973 96 3PX -0.00071 0.00202 -0.01765 -0.00255 -0.01770 97 3PY -0.01353 0.00513 -0.00524 -0.00245 -0.02066 98 3PZ 0.00026 -0.00422 0.00112 0.00650 0.01305 99 4XX 0.00508 -0.00425 0.00588 -0.00108 0.00413 100 4YY -0.00452 0.00535 -0.00346 -0.00054 -0.00170 101 4ZZ -0.00191 -0.01066 0.00294 0.00104 0.00292 102 4XY 0.00353 -0.00300 0.00216 -0.00056 0.00447 103 4XZ -0.00555 -0.00305 0.00125 -0.00184 -0.00246 104 4YZ -0.00187 0.00120 -0.00159 -0.00113 -0.00191 105 14 H 1S 0.02935 0.06283 -0.04526 0.00617 -0.02599 106 2S 0.00581 0.01353 -0.01528 0.00366 -0.00935 107 15 C 1S 0.12156 0.00582 -0.04700 0.00702 -0.08605 108 2S -0.23435 -0.01280 0.09375 -0.01411 0.17563 109 2PX -0.00091 0.05457 -0.03974 -0.05808 0.01207 110 2PY -0.00056 -0.00761 -0.00357 -0.00150 0.08338 111 2PZ 0.00190 -0.07233 -0.03958 -0.10266 0.00608 112 3S -0.20006 -0.00383 0.08992 -0.01061 0.17548 113 3PX -0.00600 0.00765 -0.00243 -0.01590 -0.00002 114 3PY 0.00237 -0.00746 -0.00206 -0.00185 0.02835 115 3PZ 0.00437 -0.01400 -0.01117 -0.03410 0.00006 116 4XX 0.00248 0.00477 -0.00425 0.00544 -0.00467 117 4YY 0.00110 0.00071 0.00166 -0.00016 0.00342 118 4ZZ 0.00124 -0.00571 -0.00341 -0.00457 -0.00753 119 4XY 0.00027 -0.00531 0.00428 0.00187 -0.00091 120 4XZ 0.00002 -0.00321 0.00299 0.00544 -0.00108 121 4YZ -0.00004 0.00633 0.00248 0.00352 -0.00160 122 16 H 1S -0.07730 -0.00547 0.03276 -0.00573 0.10607 123 2S -0.01784 0.00025 0.00990 -0.00194 0.04866 124 17 C 1S 0.04807 -0.11326 0.04831 0.00604 0.02803 125 2S -0.09329 0.21896 -0.09585 -0.01104 -0.05584 126 2PX 0.04183 0.00724 -0.06566 -0.00553 -0.06035 127 2PY -0.05985 -0.07836 0.05757 -0.00794 0.09322 128 2PZ -0.02152 -0.01341 0.01378 -0.01416 0.04098 129 3S -0.06009 0.16874 -0.09022 -0.01682 -0.04971 130 3PX 0.00071 0.00202 -0.01765 0.00255 -0.01770 131 3PY -0.01353 -0.00513 0.00524 -0.00245 0.02066 132 3PZ -0.00026 -0.00422 0.00112 -0.00650 0.01305 133 4XX -0.00509 -0.00425 0.00588 0.00108 0.00413 134 4YY 0.00452 0.00535 -0.00346 0.00054 -0.00170 135 4ZZ 0.00190 -0.01066 0.00294 -0.00104 0.00292 136 4XY 0.00353 0.00300 -0.00216 -0.00056 -0.00447 137 4XZ 0.00555 -0.00305 0.00125 0.00184 -0.00246 138 4YZ -0.00187 -0.00120 0.00159 -0.00113 0.00191 139 18 H 1S -0.02934 0.06283 -0.04526 -0.00617 -0.02598 140 2S -0.00581 0.01353 -0.01528 -0.00366 -0.00934 141 19 O 1S 0.02481 -0.00415 0.05424 -0.02181 -0.04104 142 2S -0.05567 0.00833 -0.12253 0.05185 0.09509 143 2PX 0.04178 -0.02865 -0.09292 -0.14147 0.01405 144 2PY -0.01995 0.01049 0.06023 0.04566 -0.07355 145 2PZ -0.01569 0.00711 0.07684 0.09937 0.01417 146 3S -0.07292 0.01687 -0.17578 0.06188 0.13303 147 3PX 0.01589 -0.01072 -0.04346 -0.06700 0.00159 148 3PY -0.00896 0.00651 0.02805 0.01679 -0.03879 149 3PZ -0.00627 0.00146 0.03389 0.04753 0.01121 150 4XX 0.00347 -0.00171 0.00054 -0.00660 0.00100 151 4YY -0.00062 0.00116 0.00779 0.00284 -0.00611 152 4ZZ 0.00083 -0.00062 0.00269 0.00017 -0.00051 153 4XY 0.00154 -0.00193 -0.00499 -0.00521 -0.00323 154 4XZ -0.00006 -0.00053 0.00013 0.00338 0.00193 155 4YZ -0.00105 0.00076 0.00548 0.00418 0.00166 156 20 C 1S -0.00001 -0.02035 -0.12141 0.00000 0.04215 157 2S 0.00002 0.04202 0.25755 0.00000 -0.08872 158 2PX 0.00000 -0.00621 -0.07185 0.00000 0.02185 159 2PY 0.05583 0.00000 0.00000 -0.15598 0.00001 160 2PZ 0.00000 -0.00912 0.06341 0.00000 -0.01653 161 3S 0.00001 0.03324 0.23676 0.00000 -0.08988 162 3PX 0.00000 -0.00571 -0.02423 0.00000 0.00379 163 3PY 0.00729 0.00000 0.00000 -0.03931 0.00000 164 3PZ 0.00000 0.00182 0.02849 0.00000 -0.00635 165 4XX 0.00000 -0.00160 0.00012 0.00000 -0.00272 166 4YY 0.00000 0.00072 -0.00978 0.00000 0.00875 167 4ZZ 0.00000 -0.00079 0.00033 0.00000 -0.00291 168 4XY 0.00455 0.00000 0.00000 -0.00996 0.00000 169 4XZ 0.00000 -0.00010 0.00694 0.00000 0.00005 170 4YZ -0.00554 0.00000 0.00000 0.01041 0.00000 171 21 H 1S 0.00001 0.01538 0.11429 0.00000 -0.04272 172 2S 0.00000 0.00249 0.03769 0.00000 -0.01680 173 22 H 1S 0.00000 0.00734 0.11182 0.00000 -0.04290 174 2S 0.00000 -0.00561 0.03265 0.00000 -0.01826 175 23 O 1S -0.02481 -0.00415 0.05424 0.02181 -0.04104 176 2S 0.05567 0.00833 -0.12253 -0.05185 0.09509 177 2PX -0.04179 -0.02865 -0.09292 0.14147 0.01403 178 2PY -0.01996 -0.01049 -0.06023 0.04566 0.07354 179 2PZ 0.01570 0.00711 0.07685 -0.09936 0.01418 180 3S 0.07292 0.01687 -0.17578 -0.06188 0.13304 181 3PX -0.01590 -0.01072 -0.04346 0.06700 0.00158 182 3PY -0.00897 -0.00651 -0.02805 0.01679 0.03879 183 3PZ 0.00627 0.00146 0.03389 -0.04752 0.01121 184 4XX -0.00348 -0.00171 0.00054 0.00660 0.00100 185 4YY 0.00062 0.00116 0.00779 -0.00284 -0.00611 186 4ZZ -0.00083 -0.00062 0.00269 -0.00017 -0.00051 187 4XY 0.00154 0.00193 0.00499 -0.00521 0.00323 188 4XZ 0.00006 -0.00053 0.00013 -0.00338 0.00193 189 4YZ -0.00106 -0.00076 -0.00548 0.00418 -0.00166 21 22 23 24 25 O O O O O Eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 1 1 C 1S 0.02372 0.00276 0.00961 0.05892 -0.01622 2 2S -0.04983 -0.00783 -0.01416 -0.12498 0.03878 3 2PX -0.10963 -0.02923 -0.09285 0.08847 0.04478 4 2PY 0.00307 0.12726 -0.08274 0.04783 -0.11458 5 2PZ 0.08952 0.02643 -0.01345 0.02261 0.03727 6 3S -0.04744 -0.00126 -0.04791 -0.13722 0.02722 7 3PX -0.03253 -0.00328 -0.02386 0.03180 0.03919 8 3PY 0.00439 0.06443 -0.05297 0.03120 -0.06629 9 3PZ 0.02762 0.01190 -0.00296 0.01310 0.00292 10 4XX -0.00345 0.00053 0.00398 0.00731 -0.00106 11 4YY -0.00154 -0.00034 -0.00026 -0.00637 0.00344 12 4ZZ 0.00693 -0.00376 0.00048 0.00605 -0.00080 13 4XY -0.00378 -0.00127 -0.00437 0.00285 -0.00370 14 4XZ 0.00579 -0.00225 -0.00134 -0.00425 -0.00176 15 4YZ 0.00313 -0.00036 -0.00013 0.00046 0.00112 16 2 C 1S 0.03664 0.01143 -0.01177 0.00549 -0.00406 17 2S -0.07675 -0.02549 0.02358 -0.01245 0.00643 18 2PX 0.04056 0.01162 0.00110 0.13248 -0.06125 19 2PY -0.03918 -0.10782 0.05832 -0.00199 -0.13215 20 2PZ -0.00805 0.18007 0.07012 0.03911 0.01301 21 3S -0.07754 -0.02849 0.04268 -0.00945 0.01659 22 3PX 0.01213 0.00707 0.01244 0.04116 -0.02282 23 3PY -0.00969 -0.03915 0.02238 -0.00305 -0.05528 24 3PZ -0.00274 0.07428 0.04031 0.01400 0.01898 25 4XX 0.00214 0.00270 -0.00454 -0.00409 0.00027 26 4YY 0.00452 -0.00063 -0.00026 0.00263 0.00298 27 4ZZ -0.00191 -0.00495 0.00339 0.00218 -0.00347 28 4XY 0.00402 0.00024 -0.00063 0.01094 0.01190 29 4XZ 0.00155 -0.00250 -0.00340 0.00770 -0.00303 30 4YZ -0.00030 -0.00137 0.00232 0.00229 -0.00197 31 3 H 1S -0.03092 -0.11310 -0.00972 -0.02146 -0.02854 32 2S -0.01185 -0.06719 -0.00141 -0.01537 -0.01617 33 4 C 1S -0.03664 0.01143 -0.01177 -0.00549 -0.00406 34 2S 0.07676 -0.02549 0.02358 0.01245 0.00643 35 2PX -0.04056 0.01162 0.00110 -0.13248 -0.06124 36 2PY -0.03917 0.10781 -0.05832 -0.00198 0.13215 37 2PZ 0.00804 0.18008 0.07012 -0.03911 0.01301 38 3S 0.07755 -0.02849 0.04268 0.00946 0.01660 39 3PX -0.01213 0.00707 0.01245 -0.04117 -0.02282 40 3PY -0.00969 0.03915 -0.02239 -0.00305 0.05528 41 3PZ 0.00274 0.07428 0.04031 -0.01400 0.01898 42 4XX -0.00214 0.00270 -0.00454 0.00409 0.00027 43 4YY -0.00452 -0.00063 -0.00025 -0.00263 0.00298 44 4ZZ 0.00191 -0.00495 0.00339 -0.00218 -0.00347 45 4XY 0.00402 -0.00024 0.00063 0.01094 -0.01190 46 4XZ -0.00155 -0.00250 -0.00340 -0.00770 -0.00303 47 4YZ -0.00030 0.00137 -0.00232 0.00229 0.00197 48 5 H 1S 0.03093 -0.11310 -0.00972 0.02146 -0.02854 49 2S 0.01186 -0.06719 -0.00141 0.01537 -0.01616 50 6 H 1S -0.02246 -0.06742 0.03416 -0.07902 0.07778 51 2S -0.00851 -0.03488 0.01610 -0.03651 0.03872 52 7 C 1S -0.07208 0.01424 0.00188 -0.03853 0.00233 53 2S 0.14495 -0.02901 -0.00573 0.07963 -0.00652 54 2PX -0.02127 -0.03932 -0.11827 0.02356 0.03780 55 2PY -0.07239 0.03949 -0.03763 -0.03636 -0.06814 56 2PZ 0.02723 -0.08526 0.04684 0.07490 0.01056 57 3S 0.14928 -0.03732 0.00122 0.08647 0.01328 58 3PX -0.00960 -0.01950 -0.05451 0.00817 0.01049 59 3PY -0.02784 0.01658 -0.00934 -0.01714 -0.02866 60 3PZ 0.01399 -0.03024 0.00738 0.03398 0.00086 61 4XX 0.00469 -0.00351 0.00414 0.00581 0.00165 62 4YY -0.00821 -0.00151 -0.00053 -0.00512 -0.00055 63 4ZZ -0.00137 0.00264 -0.00205 -0.00417 0.00111 64 4XY 0.00169 0.00051 0.00123 -0.00164 -0.00118 65 4XZ 0.00192 -0.00047 -0.00071 -0.00010 0.00146 66 4YZ -0.00331 -0.00223 0.00177 -0.00654 0.00261 67 8 H 1S 0.08127 -0.01895 0.07402 0.04724 -0.00631 68 2S 0.03025 -0.01074 0.05480 0.02151 -0.01476 69 9 H 1S 0.06664 -0.05731 -0.02881 0.07269 0.03092 70 2S 0.02584 -0.03327 -0.01087 0.04264 0.02390 71 10 C 1S 0.07208 0.01424 0.00188 0.03853 0.00233 72 2S -0.14494 -0.02901 -0.00573 -0.07962 -0.00652 73 2PX 0.02127 -0.03932 -0.11827 -0.02356 0.03780 74 2PY -0.07239 -0.03949 0.03762 -0.03635 0.06814 75 2PZ -0.02723 -0.08527 0.04685 -0.07490 0.01057 76 3S -0.14927 -0.03732 0.00122 -0.08647 0.01328 77 3PX 0.00960 -0.01950 -0.05451 -0.00818 0.01048 78 3PY -0.02784 -0.01658 0.00933 -0.01714 0.02866 79 3PZ -0.01399 -0.03024 0.00738 -0.03398 0.00087 80 4XX -0.00469 -0.00351 0.00414 -0.00581 0.00165 81 4YY 0.00821 -0.00151 -0.00053 0.00513 -0.00055 82 4ZZ 0.00137 0.00264 -0.00206 0.00417 0.00111 83 4XY 0.00169 -0.00051 -0.00123 -0.00164 0.00118 84 4XZ -0.00192 -0.00047 -0.00071 0.00010 0.00146 85 4YZ -0.00331 0.00223 -0.00177 -0.00654 -0.00261 86 11 H 1S -0.08127 -0.01895 0.07402 -0.04723 -0.00631 87 2S -0.03025 -0.01074 0.05481 -0.02151 -0.01476 88 12 H 1S -0.06663 -0.05731 -0.02881 -0.07269 0.03092 89 2S -0.02584 -0.03327 -0.01087 -0.04264 0.02390 90 13 C 1S 0.08680 0.00193 -0.01391 -0.06734 0.00309 91 2S -0.17608 -0.00165 0.02932 0.13730 -0.00576 92 2PX 0.00251 -0.05369 0.13293 0.08690 0.08819 93 2PY 0.11931 0.07982 -0.02580 -0.09464 -0.14133 94 2PZ 0.00256 0.03540 -0.09307 -0.03258 -0.02303 95 3S -0.15594 -0.02331 0.03734 0.14580 -0.00523 96 3PX -0.00428 -0.01135 0.04038 0.03028 0.03074 97 3PY 0.04638 0.02425 -0.00913 -0.04287 -0.03659 98 3PZ 0.00537 0.00918 -0.03191 -0.00964 -0.00552 99 4XX -0.00429 -0.00097 0.00143 -0.00024 0.00262 100 4YY 0.00674 -0.00071 0.00272 -0.00552 0.00005 101 4ZZ 0.00484 -0.00031 -0.00229 -0.00273 0.00216 102 4XY 0.00272 -0.00172 -0.00066 -0.01125 0.00116 103 4XZ 0.00612 -0.00015 0.00020 -0.00434 -0.00274 104 4YZ -0.00164 0.00103 -0.00016 0.00482 -0.00045 105 14 H 1S -0.10298 -0.04950 0.08928 0.13642 0.08034 106 2S -0.04517 -0.03326 0.05827 0.08355 0.06151 107 15 C 1S -0.02371 0.00276 0.00962 -0.05892 -0.01621 108 2S 0.04980 -0.00783 -0.01417 0.12498 0.03877 109 2PX 0.10962 -0.02923 -0.09285 -0.08848 0.04478 110 2PY 0.00307 -0.12726 0.08274 0.04784 0.11457 111 2PZ -0.08952 0.02642 -0.01345 -0.02261 0.03728 112 3S 0.04742 -0.00125 -0.04792 0.13722 0.02721 113 3PX 0.03253 -0.00328 -0.02386 -0.03180 0.03919 114 3PY 0.00438 -0.06443 0.05297 0.03121 0.06629 115 3PZ -0.02762 0.01190 -0.00295 -0.01310 0.00293 116 4XX 0.00345 0.00053 0.00398 -0.00731 -0.00106 117 4YY 0.00154 -0.00034 -0.00026 0.00637 0.00344 118 4ZZ -0.00693 -0.00376 0.00048 -0.00605 -0.00080 119 4XY -0.00378 0.00127 0.00437 0.00285 0.00370 120 4XZ -0.00579 -0.00225 -0.00134 0.00425 -0.00176 121 4YZ 0.00313 0.00036 0.00013 0.00046 -0.00112 122 16 H 1S 0.02245 -0.06742 0.03415 0.07903 0.07778 123 2S 0.00850 -0.03488 0.01610 0.03651 0.03871 124 17 C 1S -0.08680 0.00193 -0.01392 0.06734 0.00308 125 2S 0.17609 -0.00166 0.02933 -0.13730 -0.00575 126 2PX -0.00251 -0.05369 0.13293 -0.08689 0.08819 127 2PY 0.11930 -0.07983 0.02581 -0.09463 0.14134 128 2PZ -0.00256 0.03539 -0.09307 0.03256 -0.02302 129 3S 0.15595 -0.02332 0.03735 -0.14580 -0.00521 130 3PX 0.00428 -0.01135 0.04038 -0.03027 0.03074 131 3PY 0.04638 -0.02425 0.00914 -0.04286 0.03660 132 3PZ -0.00537 0.00918 -0.03191 0.00963 -0.00551 133 4XX 0.00429 -0.00097 0.00143 0.00024 0.00262 134 4YY -0.00674 -0.00071 0.00272 0.00552 0.00005 135 4ZZ -0.00484 -0.00031 -0.00229 0.00273 0.00216 136 4XY 0.00272 0.00171 0.00066 -0.01125 -0.00116 137 4XZ -0.00612 -0.00015 0.00020 0.00434 -0.00274 138 4YZ -0.00164 -0.00103 0.00016 0.00482 0.00045 139 18 H 1S 0.10299 -0.04951 0.08929 -0.13641 0.08036 140 2S 0.04517 -0.03326 0.05827 -0.08354 0.06151 141 19 O 1S 0.01283 0.00890 0.01123 -0.00526 0.03925 142 2S -0.03017 -0.01830 -0.02516 0.01138 -0.08532 143 2PX 0.10703 0.06650 0.12454 0.12582 -0.00203 144 2PY -0.03169 0.08482 -0.05533 -0.03917 0.22848 145 2PZ -0.05799 0.08951 0.08975 -0.12710 -0.00592 146 3S -0.04167 -0.03387 -0.04587 0.02465 -0.15277 147 3PX 0.05080 0.03793 0.06636 0.06093 0.00236 148 3PY -0.01341 0.04686 -0.03258 -0.01644 0.13399 149 3PZ -0.02482 0.04767 0.05499 -0.06566 -0.00774 150 4XX 0.00401 -0.00205 0.00464 0.00107 -0.00653 151 4YY -0.00203 0.00631 -0.00502 -0.00208 0.01879 152 4ZZ -0.00014 -0.00355 0.00359 -0.00027 -0.00414 153 4XY 0.00384 0.00931 0.00485 0.00445 0.00762 154 4XZ -0.00068 0.00572 0.00157 -0.00234 0.00270 155 4YZ -0.00254 0.00412 0.00729 -0.00490 -0.00272 156 20 C 1S 0.00000 0.01605 -0.01586 0.00000 -0.00980 157 2S 0.00001 -0.03540 0.03103 0.00000 0.02588 158 2PX 0.00000 0.18005 0.05606 0.00000 0.15954 159 2PY 0.10920 0.00001 0.00000 0.14972 -0.00001 160 2PZ 0.00000 0.02074 0.24132 0.00000 -0.14605 161 3S 0.00001 -0.04072 0.04716 0.00000 0.00380 162 3PX 0.00000 0.07137 0.03477 0.00000 0.05368 163 3PY 0.02781 0.00000 0.00000 0.05310 0.00000 164 3PZ 0.00000 0.01720 0.08879 0.00000 -0.04914 165 4XX 0.00000 0.00034 0.00067 0.00000 0.00177 166 4YY 0.00000 0.00427 -0.00827 0.00000 0.00011 167 4ZZ 0.00000 -0.00189 0.00660 0.00000 -0.00199 168 4XY 0.00563 0.00000 0.00000 0.00708 0.00000 169 4XZ 0.00000 -0.00687 0.00569 0.00000 -0.01318 170 4YZ -0.00759 0.00000 0.00000 -0.00602 0.00000 171 21 H 1S 0.00000 -0.10007 -0.03645 0.00000 -0.05369 172 2S 0.00000 -0.05519 -0.02021 0.00000 -0.04373 173 22 H 1S 0.00000 0.00343 0.14246 0.00000 -0.05768 174 2S 0.00000 -0.00372 0.09288 0.00000 -0.04812 175 23 O 1S -0.01282 0.00890 0.01123 0.00526 0.03925 176 2S 0.03016 -0.01830 -0.02516 -0.01138 -0.08532 177 2PX -0.10703 0.06649 0.12454 -0.12582 -0.00200 178 2PY -0.03171 -0.08482 0.05533 -0.03918 -0.22848 179 2PZ 0.05799 0.08952 0.08975 0.12710 -0.00594 180 3S 0.04165 -0.03387 -0.04587 -0.02466 -0.15277 181 3PX -0.05080 0.03793 0.06636 -0.06093 0.00237 182 3PY -0.01341 -0.04686 0.03259 -0.01644 -0.13399 183 3PZ 0.02481 0.04767 0.05499 0.06566 -0.00775 184 4XX -0.00401 -0.00205 0.00464 -0.00107 -0.00653 185 4YY 0.00203 0.00631 -0.00502 0.00208 0.01879 186 4ZZ 0.00014 -0.00355 0.00359 0.00027 -0.00414 187 4XY 0.00384 -0.00931 -0.00485 0.00445 -0.00762 188 4XZ 0.00068 0.00572 0.00157 0.00234 0.00270 189 4YZ -0.00254 -0.00412 -0.00729 -0.00490 0.00273 26 27 28 29 30 O O O O O Eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 1 1 C 1S 0.00534 -0.02502 0.00260 -0.00537 0.00528 2 2S -0.00722 0.05344 -0.00416 0.00963 -0.00320 3 2PX 0.11275 0.02013 0.02028 0.03168 -0.12987 4 2PY -0.00948 -0.06767 -0.01706 -0.08642 0.19118 5 2PZ -0.00029 0.08164 -0.14127 0.06323 -0.03644 6 3S -0.03406 0.06853 -0.01721 0.02256 -0.04047 7 3PX 0.04325 -0.00358 0.00096 0.00038 -0.07184 8 3PY -0.01916 -0.02681 -0.01806 -0.03089 0.04353 9 3PZ 0.00671 0.04515 -0.05050 0.03081 -0.01206 10 4XX 0.00163 -0.00063 -0.00137 -0.00311 0.00924 11 4YY 0.00023 0.00644 0.00057 0.00589 -0.01192 12 4ZZ 0.00000 -0.00795 0.00181 -0.00054 0.00290 13 4XY 0.00575 -0.00020 0.00161 0.00727 -0.00382 14 4XZ 0.00292 -0.00391 -0.00180 -0.00347 -0.00152 15 4YZ -0.00023 0.00265 -0.00665 -0.00330 -0.00167 16 2 C 1S -0.00335 -0.04255 0.01434 0.00867 0.02424 17 2S 0.00768 0.08888 -0.03370 -0.01761 -0.05152 18 2PX -0.07842 0.12497 0.13138 -0.12599 -0.09249 19 2PY 0.01214 0.03981 0.02004 0.02176 -0.00073 20 2PZ -0.05487 -0.19698 -0.08919 -0.04340 -0.15675 21 3S 0.01258 0.12354 -0.03973 -0.03562 -0.09529 22 3PX -0.01598 0.05504 0.06767 -0.05464 -0.04813 23 3PY 0.00629 0.00672 0.00389 0.00437 0.03861 24 3PZ -0.02223 -0.07206 -0.04185 -0.03284 -0.06224 25 4XX -0.00021 -0.01162 -0.00107 0.00380 0.00091 26 4YY -0.00007 -0.00458 -0.00096 -0.00174 0.00617 27 4ZZ 0.00209 0.00938 0.00370 0.00031 -0.00176 28 4XY -0.00095 0.00949 0.00402 0.00351 -0.00405 29 4XZ -0.00687 0.00719 0.00010 -0.00344 -0.00052 30 4YZ 0.00030 -0.01559 -0.00177 0.00065 -0.00700 31 3 H 1S 0.03381 0.16412 0.04265 0.01743 0.06121 32 2S 0.02156 0.11999 0.03535 0.00725 0.05577 33 4 C 1S -0.00335 0.04255 0.01434 0.00874 -0.02422 34 2S 0.00770 -0.08888 -0.03368 -0.01777 0.05147 35 2PX -0.07841 -0.12496 0.13140 -0.12626 0.09213 36 2PY -0.01215 0.03980 -0.02004 -0.02175 -0.00079 37 2PZ -0.05491 0.19697 -0.08922 -0.04385 0.15661 38 3S 0.01260 -0.12354 -0.03971 -0.03590 0.09518 39 3PX -0.01597 -0.05503 0.06767 -0.05478 0.04797 40 3PY -0.00630 0.00672 -0.00389 -0.00448 0.03860 41 3PZ -0.02224 0.07206 -0.04187 -0.03301 0.06215 42 4XX -0.00021 0.01162 -0.00107 0.00380 -0.00090 43 4YY -0.00007 0.00458 -0.00096 -0.00172 -0.00618 44 4ZZ 0.00210 -0.00938 0.00370 0.00030 0.00176 45 4XY 0.00095 0.00949 -0.00402 -0.00350 -0.00406 46 4XZ -0.00687 -0.00719 0.00010 -0.00344 0.00051 47 4YZ -0.00029 -0.01559 0.00178 -0.00063 -0.00700 48 5 H 1S 0.03384 -0.16411 0.04267 0.01760 -0.06116 49 2S 0.02158 -0.11999 0.03537 0.00741 -0.05575 50 6 H 1S 0.00216 0.06598 0.00942 0.06108 -0.13091 51 2S -0.00143 0.04753 0.00412 0.04822 -0.12223 52 7 C 1S 0.00677 0.02386 -0.00004 0.00817 -0.00891 53 2S -0.01464 -0.04805 0.00002 -0.02001 0.01308 54 2PX 0.19595 0.00109 -0.06382 -0.12142 -0.12557 55 2PY -0.01740 0.01901 -0.00643 -0.15780 0.01007 56 2PZ 0.03155 -0.08490 0.14629 0.01827 -0.02686 57 3S -0.02384 -0.07547 -0.00416 -0.01814 0.06427 58 3PX 0.08889 -0.00361 -0.02887 -0.04782 -0.06374 59 3PY 0.00076 0.01084 -0.00069 -0.07061 0.03542 60 3PZ 0.00405 -0.03436 0.06394 0.01476 -0.02331 61 4XX 0.00151 -0.00441 0.00599 0.00536 0.00072 62 4YY -0.00120 0.00372 0.00023 -0.00385 -0.00430 63 4ZZ 0.00033 0.00232 -0.00304 0.00045 0.00227 64 4XY -0.00238 -0.00022 0.00062 0.00130 0.00881 65 4XZ 0.00525 -0.00059 -0.00239 -0.00776 -0.00172 66 4YZ 0.00023 0.00687 -0.00038 0.00184 -0.00159 67 8 H 1S -0.08052 -0.04788 0.07143 0.09646 0.06819 68 2S -0.03904 -0.03032 0.06000 0.07806 0.06036 69 9 H 1S 0.09544 -0.05295 0.01693 -0.02851 -0.06376 70 2S 0.07451 -0.03269 0.01294 -0.03041 -0.04811 71 10 C 1S 0.00677 -0.02386 -0.00003 0.00815 0.00893 72 2S -0.01465 0.04805 0.00001 -0.01997 -0.01314 73 2PX 0.19594 -0.00106 -0.06382 -0.12179 0.12522 74 2PY 0.01739 0.01901 0.00641 0.15776 0.01053 75 2PZ 0.03153 0.08494 0.14628 0.01821 0.02691 76 3S -0.02386 0.07547 -0.00417 -0.01795 -0.06432 77 3PX 0.08889 0.00363 -0.02887 -0.04801 0.06360 78 3PY -0.00076 0.01084 0.00068 0.07051 0.03562 79 3PZ 0.00404 0.03437 0.06393 0.01469 0.02335 80 4XX 0.00151 0.00442 0.00599 0.00536 -0.00070 81 4YY -0.00120 -0.00372 0.00023 -0.00386 0.00429 82 4ZZ 0.00033 -0.00232 -0.00304 0.00046 -0.00227 83 4XY 0.00238 -0.00022 -0.00062 -0.00133 0.00881 84 4XZ 0.00525 0.00059 -0.00239 -0.00777 0.00170 85 4YZ -0.00023 0.00687 0.00038 -0.00183 -0.00160 86 11 H 1S -0.08052 0.04787 0.07142 0.09666 -0.06790 87 2S -0.03904 0.03032 0.05999 0.07824 -0.06013 88 12 H 1S 0.09543 0.05298 0.01692 -0.02869 0.06368 89 2S 0.07450 0.03271 0.01293 -0.03054 0.04802 90 13 C 1S 0.00046 0.00552 -0.00301 -0.01841 -0.02410 91 2S -0.00184 -0.01067 0.00471 0.04239 0.04732 92 2PX -0.06925 0.00724 -0.11618 -0.08773 0.03058 93 2PY -0.00765 0.00196 0.00468 0.24216 -0.02029 94 2PZ 0.08165 0.01939 -0.02996 0.06759 -0.03679 95 3S 0.01079 -0.01963 0.01989 0.03739 0.11676 96 3PX -0.02655 -0.00141 -0.05413 -0.02861 -0.00894 97 3PY -0.00404 -0.01053 -0.00171 0.07221 0.01500 98 3PZ 0.03797 0.01494 -0.01921 0.02559 -0.00621 99 4XX -0.00263 -0.00170 0.00205 -0.01081 0.00536 100 4YY -0.00067 0.00256 -0.00009 0.00625 -0.00539 101 4ZZ 0.00219 0.00134 -0.00384 -0.00285 -0.00225 102 4XY 0.00156 0.00080 0.00014 0.00348 -0.00626 103 4XZ -0.00050 -0.00178 0.00362 0.00388 -0.00224 104 4YZ 0.00056 -0.00221 -0.00252 -0.00181 0.00483 105 14 H 1S -0.04571 -0.00745 -0.04352 -0.12482 0.06154 106 2S -0.03417 -0.00476 -0.03464 -0.11827 0.05485 107 15 C 1S 0.00534 0.02502 0.00260 -0.00535 -0.00530 108 2S -0.00721 -0.05344 -0.00415 0.00962 0.00323 109 2PX 0.11275 -0.02011 0.02028 0.03130 0.12997 110 2PY 0.00949 -0.06766 0.01708 0.08586 0.19143 111 2PZ -0.00028 -0.08167 -0.14125 0.06313 0.03663 112 3S -0.03404 -0.06854 -0.01721 0.02244 0.04054 113 3PX 0.04325 0.00359 0.00096 0.00017 0.07184 114 3PY 0.01917 -0.02680 0.01807 0.03076 0.04362 115 3PZ 0.00672 -0.04516 -0.05049 0.03078 0.01215 116 4XX 0.00163 0.00063 -0.00137 -0.00309 -0.00925 117 4YY 0.00023 -0.00644 0.00057 0.00585 0.01194 118 4ZZ 0.00000 0.00795 0.00181 -0.00053 -0.00290 119 4XY -0.00575 -0.00020 -0.00161 -0.00726 -0.00384 120 4XZ 0.00291 0.00391 -0.00180 -0.00347 0.00151 121 4YZ 0.00023 0.00265 0.00665 0.00331 -0.00165 122 16 H 1S 0.00218 -0.06598 0.00943 0.06070 0.13109 123 2S -0.00143 -0.04753 0.00412 0.04786 0.12237 124 17 C 1S 0.00046 -0.00552 -0.00301 -0.01848 0.02405 125 2S -0.00184 0.01066 0.00471 0.04253 -0.04720 126 2PX -0.06925 -0.00727 -0.11618 -0.08763 -0.03084 127 2PY 0.00764 0.00197 -0.00468 -0.24210 -0.02098 128 2PZ 0.08166 -0.01939 -0.02996 0.06746 0.03698 129 3S 0.01079 0.01963 0.01989 0.03773 -0.11665 130 3PX -0.02655 0.00140 -0.05413 -0.02863 0.00886 131 3PY 0.00403 -0.01053 0.00171 -0.07226 0.01480 132 3PZ 0.03797 -0.01494 -0.01921 0.02557 0.00628 133 4XX -0.00263 0.00170 0.00205 -0.01079 -0.00540 134 4YY -0.00067 -0.00256 -0.00009 0.00624 0.00541 135 4ZZ 0.00219 -0.00134 -0.00384 -0.00286 0.00224 136 4XY -0.00156 0.00080 -0.00014 -0.00346 -0.00627 137 4XZ -0.00050 0.00178 0.00362 0.00388 0.00225 138 4YZ -0.00056 -0.00221 0.00252 0.00180 0.00484 139 18 H 1S -0.04571 0.00744 -0.04352 -0.12464 -0.06190 140 2S -0.03417 0.00476 -0.03463 -0.11811 -0.05519 141 19 O 1S 0.00554 -0.01441 -0.02063 0.02303 0.01429 142 2S -0.01324 0.03290 0.04504 -0.05085 -0.03330 143 2PX 0.11739 0.20762 -0.13549 0.06645 0.08304 144 2PY -0.01224 -0.05805 0.03950 0.08505 0.05065 145 2PZ 0.05169 -0.05535 0.12869 -0.09008 0.15634 146 3S -0.01629 0.06492 0.09525 -0.09719 -0.05118 147 3PX 0.06851 0.10967 -0.06696 0.04229 0.06311 148 3PY -0.00120 -0.02795 0.01688 0.05558 0.02933 149 3PZ 0.03125 -0.01943 0.07098 -0.05499 0.09956 150 4XX -0.00169 0.00292 -0.00948 -0.00066 0.00429 151 4YY -0.00119 -0.00269 0.00217 0.00604 0.00040 152 4ZZ 0.00395 -0.00445 -0.00011 0.00024 -0.00257 153 4XY 0.00691 0.00696 -0.00364 0.00357 0.00467 154 4XZ -0.00181 0.00387 0.00299 -0.00134 0.00493 155 4YZ 0.00562 -0.00213 0.00622 -0.00430 0.00590 156 20 C 1S -0.01506 0.00000 0.02142 -0.01405 -0.00002 157 2S 0.02998 0.00000 -0.04551 0.02973 0.00004 158 2PX 0.13747 0.00003 0.26580 -0.01355 -0.00002 159 2PY -0.00001 0.17901 -0.00001 0.00008 -0.05072 160 2PZ 0.27175 0.00002 -0.06313 -0.00035 0.00000 161 3S 0.04688 0.00000 -0.05367 0.03386 0.00005 162 3PX 0.05196 0.00001 0.10818 0.00445 0.00001 163 3PY -0.00001 0.07837 0.00000 0.00003 -0.01912 164 3PZ 0.11514 0.00001 -0.02698 -0.01066 -0.00001 165 4XX -0.00568 0.00000 -0.01913 0.00526 0.00001 166 4YY -0.00814 0.00000 0.02547 -0.01285 -0.00002 167 4ZZ 0.01196 0.00000 -0.00691 0.00641 0.00001 168 4XY 0.00000 0.00307 0.00000 0.00001 -0.00994 169 4XZ 0.00010 0.00000 -0.00608 -0.00309 0.00000 170 4YZ 0.00000 -0.01061 0.00000 0.00001 -0.00537 171 21 H 1S -0.09287 -0.00002 -0.17248 0.02630 0.00004 172 2S -0.07366 -0.00001 -0.12711 0.01863 0.00003 173 22 H 1S 0.16723 0.00001 -0.04186 0.02669 0.00004 174 2S 0.10425 0.00001 -0.02037 0.03095 0.00005 175 23 O 1S 0.00554 0.01441 -0.02063 0.02307 -0.01422 176 2S -0.01324 -0.03290 0.04504 -0.05095 0.03315 177 2PX 0.11743 -0.20761 -0.13547 0.06669 -0.08285 178 2PY 0.01225 -0.05807 -0.03950 -0.08520 0.05040 179 2PZ 0.05169 0.05537 0.12868 -0.08963 -0.15660 180 3S -0.01628 -0.06491 0.09526 -0.09734 0.05091 181 3PX 0.06853 -0.10967 -0.06694 0.04247 -0.06298 182 3PY 0.00121 -0.02796 -0.01688 -0.05566 0.02917 183 3PZ 0.03125 0.01944 0.07097 -0.05470 -0.09972 184 4XX -0.00169 -0.00292 -0.00948 -0.00064 -0.00429 185 4YY -0.00119 0.00270 0.00217 0.00604 -0.00038 186 4ZZ 0.00395 0.00445 -0.00012 0.00023 0.00257 187 4XY -0.00691 0.00696 0.00364 -0.00359 0.00465 188 4XZ -0.00180 -0.00387 0.00299 -0.00133 -0.00494 189 4YZ -0.00562 -0.00213 -0.00622 0.00428 0.00591 31 32 33 34 35 O O O O O Eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 1 1 C 1S 0.00443 -0.02481 -0.00007 -0.00270 0.00972 2 2S -0.00906 0.06004 -0.00114 0.00469 -0.02192 3 2PX -0.10836 0.11489 -0.14388 -0.09074 -0.01207 4 2PY -0.03433 0.24367 -0.02939 -0.06976 -0.07351 5 2PZ -0.08897 0.02972 0.16414 -0.07909 -0.00453 6 3S -0.01820 0.07661 -0.00290 0.01749 -0.03243 7 3PX -0.04368 0.06582 -0.06477 -0.03746 0.02828 8 3PY -0.01317 0.07817 -0.01068 -0.03524 -0.03577 9 3PZ -0.02130 0.01574 0.07041 -0.06566 -0.00031 10 4XX 0.00178 0.00355 -0.00704 -0.00057 0.00088 11 4YY 0.00132 -0.01183 0.00187 0.00558 0.00370 12 4ZZ -0.00134 0.00437 0.00534 -0.00355 -0.00223 13 4XY -0.00236 0.00441 -0.00164 0.00278 -0.00116 14 4XZ 0.00597 0.00082 0.00858 0.00483 0.00399 15 4YZ -0.00847 -0.00038 0.00321 0.00600 0.00028 16 2 C 1S -0.01765 0.00737 -0.00528 0.00792 0.02964 17 2S 0.03803 -0.00978 0.00933 -0.01706 -0.06294 18 2PX 0.07244 0.01010 0.09504 -0.01584 0.07550 19 2PY -0.02210 0.02565 0.02009 0.23440 0.00786 20 2PZ 0.17628 -0.01164 -0.08697 0.02043 -0.04101 21 3S 0.06374 -0.07006 0.01697 -0.04369 -0.12028 22 3PX 0.04750 -0.00270 0.03488 -0.01044 -0.02212 23 3PY -0.00127 0.03888 0.00950 0.09436 0.04012 24 3PZ 0.07408 -0.00489 -0.03597 0.01511 -0.01514 25 4XX 0.00184 -0.00809 -0.01364 0.00707 -0.00278 26 4YY 0.00275 0.00639 0.00153 -0.00969 0.00732 27 4ZZ -0.01015 0.00178 0.01161 0.00434 -0.00213 28 4XY 0.00003 0.00380 0.00200 0.00662 -0.00516 29 4XZ -0.00032 -0.00137 0.00570 -0.00342 0.00838 30 4YZ 0.00200 0.00178 -0.00013 -0.00203 0.00084 31 3 H 1S -0.09127 0.00853 0.07020 0.03948 -0.00764 32 2S -0.08743 0.01177 0.06422 0.04270 0.00696 33 4 C 1S -0.01765 -0.00737 -0.00528 0.00792 -0.02964 34 2S 0.03803 0.00978 0.00933 -0.01706 0.06294 35 2PX 0.07245 -0.01011 0.09504 -0.01584 -0.07550 36 2PY 0.02209 0.02564 -0.02009 -0.23440 0.00785 37 2PZ 0.17628 0.01163 -0.08697 0.02042 0.04102 38 3S 0.06375 0.07005 0.01697 -0.04369 0.12028 39 3PX 0.04750 0.00269 0.03489 -0.01045 0.02212 40 3PY 0.00127 0.03887 -0.00950 -0.09435 0.04012 41 3PZ 0.07408 0.00489 -0.03597 0.01511 0.01515 42 4XX 0.00184 0.00809 -0.01364 0.00707 0.00278 43 4YY 0.00275 -0.00639 0.00153 -0.00969 -0.00732 44 4ZZ -0.01015 -0.00178 0.01161 0.00434 0.00213 45 4XY -0.00003 0.00380 -0.00200 -0.00662 -0.00516 46 4XZ -0.00032 0.00137 0.00570 -0.00342 -0.00838 47 4YZ -0.00200 0.00178 0.00013 0.00203 0.00084 48 5 H 1S -0.09127 -0.00852 0.07019 0.03948 0.00764 49 2S -0.08742 -0.01177 0.06421 0.04270 -0.00697 50 6 H 1S 0.01701 -0.13430 0.01667 0.05231 0.04036 51 2S 0.01631 -0.13891 0.01501 0.03861 0.03348 52 7 C 1S 0.01172 -0.00885 -0.00449 -0.01270 0.00462 53 2S -0.02410 0.01636 0.00879 0.02563 -0.01168 54 2PX 0.13366 0.13752 0.08445 0.03912 0.12485 55 2PY -0.11765 0.01535 -0.09140 0.25820 -0.00141 56 2PZ 0.16591 -0.09907 -0.13558 0.00293 0.04277 57 3S -0.04536 0.05483 0.01743 0.06211 -0.00895 58 3PX 0.05913 0.06555 0.04434 0.02001 0.04654 59 3PY -0.05091 0.03088 -0.04564 0.11830 -0.00207 60 3PZ 0.08351 -0.03897 -0.07052 -0.00276 0.01641 61 4XX 0.00766 -0.00370 -0.00392 -0.00767 0.00049 62 4YY -0.00342 -0.00508 -0.00163 0.00900 0.00152 63 4ZZ 0.00079 0.00684 0.00351 -0.00525 -0.00143 64 4XY -0.00063 -0.00905 -0.00003 0.00010 -0.00837 65 4XZ 0.01163 0.00199 0.00638 0.00446 0.00724 66 4YZ 0.00003 0.00214 0.00125 0.00195 -0.00148 67 8 H 1S -0.01486 -0.09832 -0.05975 -0.07607 -0.06770 68 2S -0.01324 -0.08929 -0.04902 -0.08231 -0.07210 69 9 H 1S 0.13926 0.04099 0.02360 -0.02830 0.08300 70 2S 0.12384 0.02963 0.02039 -0.03238 0.08751 71 10 C 1S 0.01172 0.00885 -0.00449 -0.01270 -0.00462 72 2S -0.02410 -0.01636 0.00879 0.02563 0.01168 73 2PX 0.13366 -0.13753 0.08444 0.03914 -0.12485 74 2PY 0.11765 0.01532 0.09142 -0.25820 -0.00141 75 2PZ 0.16592 0.09906 -0.13557 0.00292 -0.04277 76 3S -0.04537 -0.05482 0.01743 0.06211 0.00895 77 3PX 0.05913 -0.06556 0.04434 0.02002 -0.04654 78 3PY 0.05091 0.03087 0.04565 -0.11830 -0.00207 79 3PZ 0.08351 0.03897 -0.07051 -0.00277 -0.01640 80 4XX 0.00766 0.00370 -0.00392 -0.00767 -0.00049 81 4YY -0.00342 0.00508 -0.00163 0.00900 -0.00152 82 4ZZ 0.00079 -0.00684 0.00351 -0.00525 0.00143 83 4XY 0.00063 -0.00905 0.00003 -0.00010 -0.00837 84 4XZ 0.01163 -0.00200 0.00638 0.00446 -0.00724 85 4YZ -0.00003 0.00214 -0.00125 -0.00195 -0.00148 86 11 H 1S -0.01485 0.09833 -0.05974 -0.07608 0.06770 87 2S -0.01324 0.08929 -0.04902 -0.08232 0.07210 88 12 H 1S 0.13926 -0.04100 0.02360 -0.02829 -0.08299 89 2S 0.12384 -0.02964 0.02039 -0.03237 -0.08751 90 13 C 1S -0.00292 -0.00773 0.00915 -0.00047 0.00817 91 2S 0.00631 0.01824 -0.02115 0.00339 -0.01270 92 2PX -0.00755 -0.15588 0.15891 0.00976 0.03972 93 2PY 0.12175 0.01339 0.19379 0.10804 0.00343 94 2PZ -0.06070 0.10270 -0.03399 -0.04766 -0.01619 95 3S 0.00438 0.05425 -0.03730 -0.01808 -0.06568 96 3PX -0.00311 -0.04374 0.07160 0.01191 0.03967 97 3PY 0.03984 0.03822 0.07476 0.04367 -0.00818 98 3PZ -0.02934 0.03640 -0.01179 -0.02533 -0.01334 99 4XX -0.00102 0.00147 -0.00509 -0.00327 -0.00145 100 4YY 0.00247 -0.00775 0.00249 0.00301 0.00262 101 4ZZ -0.00364 0.00285 0.00209 -0.00098 0.00097 102 4XY 0.00029 0.01040 0.00102 0.00189 -0.00223 103 4XZ 0.00481 -0.00268 0.00215 0.00290 0.00125 104 4YZ -0.00201 -0.00703 0.00048 -0.00045 0.00108 105 14 H 1S -0.03179 -0.10275 -0.00079 -0.02672 0.01592 106 2S -0.03206 -0.09813 -0.00301 -0.02958 0.01336 107 15 C 1S 0.00444 0.02481 -0.00007 -0.00270 -0.00972 108 2S -0.00907 -0.06004 -0.00115 0.00469 0.02193 109 2PX -0.10837 -0.11489 -0.14389 -0.09073 0.01206 110 2PY 0.03436 0.24367 0.02938 0.06977 -0.07351 111 2PZ -0.08896 -0.02971 0.16414 -0.07909 0.00452 112 3S -0.01820 -0.07661 -0.00290 0.01748 0.03243 113 3PX -0.04368 -0.06581 -0.06478 -0.03746 -0.02828 114 3PY 0.01318 0.07817 0.01068 0.03525 -0.03577 115 3PZ -0.02130 -0.01574 0.07041 -0.06566 0.00030 116 4XX 0.00178 -0.00355 -0.00704 -0.00057 -0.00088 117 4YY 0.00133 0.01183 0.00187 0.00558 -0.00370 118 4ZZ -0.00134 -0.00438 0.00534 -0.00355 0.00223 119 4XY 0.00236 0.00441 0.00164 -0.00278 -0.00116 120 4XZ 0.00597 -0.00082 0.00858 0.00483 -0.00399 121 4YZ 0.00847 -0.00038 -0.00321 -0.00600 0.00028 122 16 H 1S 0.01702 0.13429 0.01668 0.05231 -0.04036 123 2S 0.01633 0.13891 0.01502 0.03862 -0.03348 124 17 C 1S -0.00292 0.00773 0.00915 -0.00047 -0.00817 125 2S 0.00631 -0.01824 -0.02115 0.00339 0.01270 126 2PX -0.00754 0.15588 0.15892 0.00975 -0.03972 127 2PY -0.12174 0.01342 -0.19379 -0.10804 0.00342 128 2PZ -0.06072 -0.10270 -0.03401 -0.04767 0.01619 129 3S 0.00438 -0.05425 -0.03730 -0.01809 0.06568 130 3PX -0.00311 0.04374 0.07160 0.01191 -0.03967 131 3PY -0.03983 0.03823 -0.07475 -0.04366 -0.00818 132 3PZ -0.02934 -0.03639 -0.01179 -0.02533 0.01333 133 4XX -0.00102 -0.00147 -0.00509 -0.00327 0.00145 134 4YY 0.00247 0.00775 0.00249 0.00301 -0.00262 135 4ZZ -0.00364 -0.00285 0.00209 -0.00098 -0.00097 136 4XY -0.00029 0.01040 -0.00102 -0.00189 -0.00223 137 4XZ 0.00481 0.00268 0.00215 0.00290 -0.00125 138 4YZ 0.00201 -0.00703 -0.00048 0.00045 0.00108 139 18 H 1S -0.03178 0.10275 -0.00078 -0.02673 -0.01592 140 2S -0.03205 0.09813 -0.00301 -0.02959 -0.01336 141 19 O 1S 0.00137 -0.00417 -0.00726 0.02962 0.03474 142 2S -0.00583 0.01120 0.01656 -0.05708 -0.06981 143 2PX 0.04254 0.00963 -0.12415 0.08518 0.13665 144 2PY -0.01438 0.02980 -0.01048 0.16101 0.35810 145 2PZ 0.02591 -0.06357 0.11089 -0.02869 0.07865 146 3S 0.00480 0.01745 0.02811 -0.14763 -0.13339 147 3PX 0.02679 -0.00063 -0.07228 0.05613 0.09824 148 3PY -0.00320 0.02025 -0.01665 0.10752 0.24278 149 3PZ 0.01486 -0.04178 0.07024 -0.02274 0.05423 150 4XX 0.00569 -0.00063 -0.00310 0.00360 0.00276 151 4YY -0.00149 0.00158 -0.00034 0.01249 0.01631 152 4ZZ -0.00610 -0.00073 0.00230 0.00014 -0.00154 153 4XY 0.00101 0.00139 -0.00543 0.00059 0.01120 154 4XZ 0.00198 -0.00128 0.00141 0.00029 0.00014 155 4YZ -0.00021 -0.00203 0.00510 0.00158 0.00351 156 20 C 1S -0.00129 0.00000 0.00192 -0.03050 0.00000 157 2S 0.00268 0.00000 -0.00275 0.07524 0.00000 158 2PX -0.12022 0.00000 0.12939 0.06170 0.00000 159 2PY 0.00000 0.01993 0.00000 0.00000 -0.17255 160 2PZ -0.07534 0.00000 -0.03104 -0.07675 0.00000 161 3S 0.00125 0.00000 0.01036 0.08407 0.00000 162 3PX -0.05274 0.00000 0.04848 0.03501 0.00000 163 3PY 0.00000 0.02158 0.00000 0.00000 -0.00558 164 3PZ -0.01814 0.00000 -0.00517 -0.02970 0.00000 165 4XX 0.01081 0.00000 -0.01343 0.00549 0.00000 166 4YY -0.00271 0.00000 0.01781 -0.00924 0.00000 167 4ZZ -0.00826 0.00000 -0.00585 0.00034 0.00000 168 4XY 0.00000 0.00104 0.00000 0.00000 -0.02206 169 4XZ 0.00191 0.00000 -0.00063 -0.00546 0.00000 170 4YZ 0.00000 0.00307 0.00000 0.00000 0.00834 171 21 H 1S 0.08910 0.00000 -0.08654 0.01278 0.00000 172 2S 0.07465 0.00000 -0.07719 0.00139 0.00000 173 22 H 1S -0.06098 0.00000 -0.02526 -0.01292 0.00000 174 2S -0.06751 0.00000 -0.03722 -0.02999 0.00000 175 23 O 1S 0.00137 0.00417 -0.00726 0.02962 -0.03474 176 2S -0.00583 -0.01120 0.01656 -0.05708 0.06982 177 2PX 0.04256 -0.00964 -0.12415 0.08519 -0.13666 178 2PY 0.01438 0.02980 0.01048 -0.16100 0.35810 179 2PZ 0.02591 0.06356 0.11088 -0.02868 -0.07865 180 3S 0.00480 -0.01746 0.02811 -0.14763 0.13339 181 3PX 0.02680 0.00063 -0.07228 0.05614 -0.09825 182 3PY 0.00320 0.02025 0.01665 -0.10751 0.24278 183 3PZ 0.01487 0.04177 0.07024 -0.02273 -0.05424 184 4XX 0.00569 0.00063 -0.00310 0.00360 -0.00276 185 4YY -0.00149 -0.00158 -0.00034 0.01249 -0.01630 186 4ZZ -0.00610 0.00073 0.00230 0.00014 0.00154 187 4XY -0.00101 0.00139 0.00543 -0.00059 0.01120 188 4XZ 0.00198 0.00128 0.00141 0.00029 -0.00014 189 4YZ 0.00021 -0.00203 -0.00510 -0.00158 0.00351 36 37 38 39 40 O O O O O Eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 1 1 C 1S -0.01131 0.00299 -0.00455 -0.01537 0.01321 2 2S 0.02748 0.00193 0.01719 0.02671 -0.02087 3 2PX 0.01602 -0.15853 -0.03350 -0.17154 0.04568 4 2PY 0.01967 0.01679 0.18670 0.02200 -0.02333 5 2PZ 0.18675 0.18828 0.00923 -0.10168 -0.03254 6 3S 0.03633 -0.06625 0.00744 0.12672 -0.09898 7 3PX 0.01528 -0.06476 -0.01351 -0.07828 0.01880 8 3PY -0.00277 -0.02440 0.06756 0.04450 -0.04977 9 3PZ 0.07653 0.09532 -0.00917 -0.06667 -0.00268 10 4XX -0.00440 -0.00326 0.00761 -0.00028 0.01086 11 4YY 0.00012 -0.00170 -0.01938 -0.00026 0.00042 12 4ZZ 0.00374 0.00560 0.00956 -0.00107 -0.00827 13 4XY -0.00026 -0.00436 0.00282 -0.00534 0.00322 14 4XZ -0.00530 0.00962 0.00143 0.00475 0.00436 15 4YZ 0.00509 0.00567 -0.00085 -0.00242 0.00178 16 2 C 1S 0.00362 0.01132 0.00717 0.00610 -0.01770 17 2S 0.00016 -0.02109 -0.01668 -0.02001 0.03881 18 2PX 0.09604 -0.06632 0.02062 -0.08607 0.02104 19 2PY 0.02841 -0.03168 0.26834 0.00733 0.01646 20 2PZ 0.09325 0.01529 0.00285 -0.15164 -0.01682 21 3S -0.05552 -0.07289 -0.04028 -0.00521 0.08403 22 3PX 0.06254 -0.01675 0.01892 -0.00178 0.02994 23 3PY 0.05767 -0.02502 0.11280 0.00072 0.01902 24 3PZ 0.02593 -0.02635 0.01239 -0.04684 0.01754 25 4XX -0.00267 0.01193 0.00844 -0.01529 -0.01324 26 4YY 0.00436 -0.00190 -0.01606 0.00200 0.00277 27 4ZZ -0.00409 -0.00797 0.00952 0.01449 0.00965 28 4XY 0.00150 -0.00146 -0.00060 -0.00619 0.00200 29 4XZ -0.00243 -0.00660 -0.00085 -0.01073 -0.00599 30 4YZ 0.00805 0.00013 -0.00421 -0.00701 0.00023 31 3 H 1S -0.05879 -0.03917 0.06864 0.11877 0.04769 32 2S -0.06626 -0.04617 0.07999 0.14069 0.04016 33 4 C 1S -0.00362 -0.01132 0.00717 -0.00610 -0.01770 34 2S -0.00016 0.02109 -0.01668 0.02001 0.03882 35 2PX -0.09604 0.06633 0.02064 0.08607 0.02104 36 2PY 0.02841 -0.03168 -0.26834 0.00735 -0.01645 37 2PZ -0.09325 -0.01529 0.00285 0.15164 -0.01683 38 3S 0.05552 0.07289 -0.04028 0.00522 0.08403 39 3PX -0.06255 0.01675 0.01893 0.00178 0.02995 40 3PY 0.05767 -0.02503 -0.11280 0.00073 -0.01902 41 3PZ -0.02592 0.02635 0.01238 0.04684 0.01753 42 4XX 0.00267 -0.01193 0.00844 0.01529 -0.01324 43 4YY -0.00436 0.00190 -0.01606 -0.00200 0.00277 44 4ZZ 0.00410 0.00797 0.00952 -0.01449 0.00965 45 4XY 0.00150 -0.00146 0.00060 -0.00618 -0.00201 46 4XZ 0.00243 0.00661 -0.00085 0.01073 -0.00599 47 4YZ 0.00805 0.00013 0.00421 -0.00701 -0.00023 48 5 H 1S 0.05879 0.03916 0.06863 -0.11877 0.04770 49 2S 0.06626 0.04617 0.07998 -0.14070 0.04016 50 6 H 1S -0.00344 -0.02015 -0.14874 -0.00168 0.00465 51 2S -0.01869 -0.02411 -0.17474 -0.00992 0.00072 52 7 C 1S -0.00713 -0.00560 0.00363 -0.00159 0.01133 53 2S 0.01727 0.01566 -0.01280 0.00522 -0.02928 54 2PX -0.15929 0.15957 0.00461 0.03190 -0.04089 55 2PY -0.00861 -0.00784 -0.21004 0.00278 0.03874 56 2PZ -0.18468 -0.16265 -0.03175 0.06389 0.06879 57 3S 0.04401 0.02795 0.00656 -0.00024 -0.04831 58 3PX -0.07516 0.07395 0.00079 0.00285 -0.01296 59 3PY -0.00840 -0.00246 -0.10857 -0.01629 0.04056 60 3PZ -0.08102 -0.09698 -0.02637 0.07790 0.01192 61 4XX -0.00559 -0.00717 0.00474 0.00081 0.00337 62 4YY -0.00007 0.00000 -0.01057 -0.00105 -0.00134 63 4ZZ 0.00353 0.00538 0.00736 0.00049 -0.00223 64 4XY 0.01038 -0.01012 0.00095 -0.00188 0.00136 65 4XZ -0.01024 0.01051 0.00058 0.00671 -0.00507 66 4YZ 0.01093 0.00959 -0.00451 -0.00411 0.00068 67 8 H 1S 0.04675 -0.14681 0.03896 -0.01320 0.02830 68 2S 0.02118 -0.14887 0.03327 -0.07066 0.06243 69 9 H 1S -0.15490 0.04211 0.04329 0.05330 -0.02045 70 2S -0.16242 0.04807 0.04686 0.05345 -0.00005 71 10 C 1S 0.00713 0.00560 0.00363 0.00159 0.01132 72 2S -0.01727 -0.01567 -0.01280 -0.00521 -0.02928 73 2PX 0.15928 -0.15956 0.00460 -0.03190 -0.04090 74 2PY -0.00859 -0.00785 0.21004 0.00278 -0.03875 75 2PZ 0.18468 0.16265 -0.03175 -0.06389 0.06879 76 3S -0.04401 -0.02795 0.00656 0.00024 -0.04831 77 3PX 0.07516 -0.07395 0.00078 -0.00285 -0.01296 78 3PY -0.00839 -0.00247 0.10857 -0.01629 -0.04056 79 3PZ 0.08102 0.09698 -0.02638 -0.07790 0.01193 80 4XX 0.00559 0.00717 0.00474 -0.00081 0.00337 81 4YY 0.00007 0.00000 -0.01057 0.00105 -0.00134 82 4ZZ -0.00353 -0.00538 0.00736 -0.00050 -0.00223 83 4XY 0.01038 -0.01012 -0.00095 -0.00188 -0.00136 84 4XZ 0.01024 -0.01051 0.00058 -0.00671 -0.00507 85 4YZ 0.01093 0.00959 0.00451 -0.00411 -0.00068 86 11 H 1S -0.04674 0.14681 0.03896 0.01320 0.02831 87 2S -0.02117 0.14887 0.03328 0.07067 0.06243 88 12 H 1S 0.15490 -0.04211 0.04328 -0.05331 -0.02045 89 2S 0.16242 -0.04807 0.04685 -0.05346 -0.00006 90 13 C 1S 0.00004 0.01300 0.00204 0.00605 -0.00587 91 2S -0.00066 -0.03840 -0.00573 -0.01451 0.01268 92 2PX 0.04845 0.18846 -0.02022 0.03988 0.10111 93 2PY 0.00075 0.02102 -0.12053 0.01141 -0.00686 94 2PZ 0.01057 -0.06453 0.00418 -0.06785 0.27537 95 3S 0.00787 0.02528 -0.00081 -0.03940 0.04535 96 3PX 0.02015 0.04770 -0.01493 0.02988 0.06847 97 3PY 0.01561 0.05740 -0.04037 0.02281 -0.01155 98 3PZ 0.00901 -0.00225 0.00520 -0.04667 0.19613 99 4XX -0.00169 0.00004 0.00650 0.00408 -0.00080 100 4YY 0.00012 0.00118 -0.00590 -0.00026 0.00102 101 4ZZ 0.00263 0.00257 0.00208 -0.00277 -0.00054 102 4XY -0.00443 -0.01605 -0.00411 -0.00385 0.00613 103 4XZ -0.00324 -0.00256 -0.00394 0.00187 0.00034 104 4YZ -0.00052 0.00585 0.00214 0.00554 0.01080 105 14 H 1S 0.02650 0.11120 0.04353 0.03752 -0.01260 106 2S 0.03085 0.14670 0.05384 0.04682 -0.01652 107 15 C 1S 0.01131 -0.00299 -0.00455 0.01537 0.01321 108 2S -0.02748 -0.00193 0.01719 -0.02671 -0.02087 109 2PX -0.01601 0.15852 -0.03348 0.17155 0.04567 110 2PY 0.01967 0.01681 -0.18671 0.02201 0.02333 111 2PZ -0.18674 -0.18828 0.00924 0.10168 -0.03254 112 3S -0.03633 0.06625 0.00743 -0.12673 -0.09897 113 3PX -0.01528 0.06476 -0.01350 0.07829 0.01880 114 3PY -0.00277 -0.02440 -0.06756 0.04450 0.04977 115 3PZ -0.07652 -0.09532 -0.00917 0.06668 -0.00268 116 4XX 0.00440 0.00327 0.00761 0.00028 0.01086 117 4YY -0.00012 0.00170 -0.01938 0.00027 0.00042 118 4ZZ -0.00374 -0.00560 0.00956 0.00107 -0.00827 119 4XY -0.00026 -0.00436 -0.00282 -0.00534 -0.00322 120 4XZ 0.00530 -0.00962 0.00143 -0.00475 0.00436 121 4YZ 0.00509 0.00567 0.00085 -0.00242 -0.00178 122 16 H 1S 0.00343 0.02014 -0.14874 0.00168 0.00464 123 2S 0.01868 0.02410 -0.17474 0.00993 0.00072 124 17 C 1S -0.00004 -0.01300 0.00204 -0.00605 -0.00587 125 2S 0.00066 0.03840 -0.00573 0.01451 0.01268 126 2PX -0.04845 -0.18846 -0.02022 -0.03987 0.10110 127 2PY 0.00076 0.02101 0.12053 0.01140 0.00684 128 2PZ -0.01056 0.06453 0.00420 0.06787 0.27537 129 3S -0.00787 -0.02528 -0.00080 0.03940 0.04535 130 3PX -0.02016 -0.04770 -0.01493 -0.02988 0.06847 131 3PY 0.01562 0.05740 0.04036 0.02281 0.01154 132 3PZ -0.00900 0.00226 0.00520 0.04668 0.19613 133 4XX 0.00169 -0.00004 0.00650 -0.00408 -0.00080 134 4YY -0.00012 -0.00118 -0.00590 0.00026 0.00102 135 4ZZ -0.00263 -0.00257 0.00208 0.00277 -0.00054 136 4XY -0.00443 -0.01605 0.00411 -0.00385 -0.00613 137 4XZ 0.00324 0.00256 -0.00394 -0.00187 0.00034 138 4YZ -0.00052 0.00585 -0.00214 0.00554 -0.01080 139 18 H 1S -0.02649 -0.11120 0.04353 -0.03752 -0.01260 140 2S -0.03085 -0.14670 0.05384 -0.04682 -0.01652 141 19 O 1S 0.01461 0.00024 0.01968 -0.00494 0.00539 142 2S -0.02447 -0.00024 -0.03615 0.01251 -0.01105 143 2PX -0.06719 -0.06200 0.08238 -0.17167 0.08924 144 2PY 0.18751 -0.11057 0.12507 0.08904 -0.01449 145 2PZ -0.15837 0.07137 -0.00804 -0.30827 0.24470 146 3S -0.08192 -0.02782 -0.10087 0.02425 -0.02387 147 3PX -0.05697 -0.04664 0.05970 -0.14068 0.06326 148 3PY 0.12187 -0.08134 0.08704 0.06956 -0.01033 149 3PZ -0.10730 0.04599 -0.00936 -0.22749 0.18374 150 4XX -0.00264 0.00223 0.00403 -0.00066 0.00684 151 4YY 0.01057 -0.00414 0.00779 0.00549 -0.00083 152 4ZZ 0.00294 0.00243 0.00105 -0.00541 -0.00226 153 4XY 0.00021 -0.00469 -0.00161 -0.00505 0.00151 154 4XZ -0.00352 0.00013 0.00052 -0.00187 0.00371 155 4YZ -0.00564 0.00248 0.00298 -0.01064 0.00814 156 20 C 1S 0.00000 0.00000 -0.02365 0.00000 -0.00014 157 2S 0.00000 0.00000 0.06163 0.00000 0.00406 158 2PX 0.00000 0.00000 0.04390 0.00000 -0.06728 159 2PY -0.06990 -0.00833 0.00000 0.01280 0.00000 160 2PZ 0.00000 0.00000 -0.08451 0.00000 -0.13740 161 3S 0.00000 0.00000 0.07191 0.00000 -0.00482 162 3PX 0.00000 0.00000 0.02516 0.00000 -0.00829 163 3PY 0.00151 -0.02798 0.00000 0.03918 0.00000 164 3PZ 0.00000 0.00000 -0.03369 0.00000 -0.00803 165 4XX 0.00000 0.00000 0.00515 0.00000 0.01685 166 4YY 0.00000 0.00000 -0.00616 0.00000 0.00858 167 4ZZ 0.00000 0.00000 -0.00209 0.00000 -0.02624 168 4XY -0.00167 0.00420 0.00000 0.01251 0.00000 169 4XZ 0.00000 0.00000 -0.00277 0.00000 0.00474 170 4YZ 0.01518 -0.00409 0.00000 0.02154 0.00000 171 21 H 1S 0.00000 0.00000 0.01914 0.00000 0.09535 172 2S 0.00000 0.00000 0.00800 0.00000 0.12454 173 22 H 1S 0.00000 0.00000 -0.02539 0.00000 -0.13675 174 2S 0.00000 0.00000 -0.04236 -0.00001 -0.18969 175 23 O 1S -0.01461 -0.00024 0.01968 0.00494 0.00539 176 2S 0.02447 0.00024 -0.03615 -0.01251 -0.01105 177 2PX 0.06719 0.06200 0.08238 0.17166 0.08922 178 2PY 0.18752 -0.11057 -0.12507 0.08905 0.01449 179 2PZ 0.15838 -0.07137 -0.00803 0.30828 0.24468 180 3S 0.08192 0.02782 -0.10088 -0.02424 -0.02388 181 3PX 0.05697 0.04664 0.05971 0.14067 0.06325 182 3PY 0.12187 -0.08134 -0.08704 0.06957 0.01033 183 3PZ 0.10731 -0.04599 -0.00936 0.22750 0.18373 184 4XX 0.00264 -0.00223 0.00403 0.00066 0.00684 185 4YY -0.01057 0.00414 0.00779 -0.00549 -0.00083 186 4ZZ -0.00294 -0.00243 0.00105 0.00541 -0.00226 187 4XY 0.00021 -0.00469 0.00161 -0.00505 -0.00151 188 4XZ 0.00352 -0.00013 0.00052 0.00187 0.00372 189 4YZ -0.00564 0.00248 -0.00298 -0.01064 -0.00814 41 42 43 44 45 O V V V V Eigenvalues -- -0.23774 0.01200 0.08131 0.10152 0.10908 1 1 C 1S 0.01324 0.00029 -0.03487 -0.00239 0.01709 2 2S -0.01891 -0.00380 0.05888 0.00150 -0.02783 3 2PX 0.09117 0.00237 0.01840 0.02677 -0.00614 4 2PY -0.02479 0.00015 -0.08590 -0.00014 0.11039 5 2PZ 0.07910 -0.01526 -0.00390 -0.01282 0.01619 6 3S -0.12419 0.04181 0.45158 0.03242 -0.28061 7 3PX 0.03384 0.04679 0.03317 0.02748 0.06030 8 3PY -0.06333 0.02107 -0.22845 -0.04469 0.35737 9 3PZ 0.06407 0.08294 -0.01581 0.03978 -0.01125 10 4XX -0.00646 0.01976 -0.00090 -0.00868 -0.01022 11 4YY 0.00086 -0.00057 -0.01174 0.00128 0.01466 12 4ZZ 0.00844 -0.01896 0.00701 0.00612 -0.00215 13 4XY 0.00174 0.00117 0.00195 0.00600 0.00485 14 4XZ -0.00877 0.01410 0.00296 0.01165 0.00209 15 4YZ 0.00104 0.00090 -0.00307 -0.00131 -0.00587 16 2 C 1S 0.01157 0.03304 -0.03215 -0.01446 0.00792 17 2S -0.02861 -0.06080 0.06469 0.01413 -0.01564 18 2PX -0.09464 -0.04065 0.01860 0.09799 0.03053 19 2PY -0.04385 -0.06530 0.03154 0.02496 -0.00154 20 2PZ -0.07110 -0.05309 -0.10094 -0.13334 -0.06466 21 3S -0.05025 -0.29569 0.37803 0.30044 -0.01990 22 3PX 0.01460 0.00440 0.07187 0.20850 0.05084 23 3PY -0.04358 -0.10246 0.06940 0.08482 0.04356 24 3PZ -0.01735 -0.01965 -0.27115 -0.31876 -0.10648 25 4XX -0.00827 0.00706 0.00027 0.00913 0.00797 26 4YY -0.00059 -0.00153 0.00183 -0.00234 -0.00179 27 4ZZ 0.01014 0.00117 -0.01010 -0.01170 -0.00593 28 4XY -0.00010 -0.00225 0.00452 -0.00440 -0.01138 29 4XZ -0.01272 -0.00609 -0.00147 -0.00894 -0.00198 30 4YZ 0.00341 -0.00173 0.00914 0.01100 0.00275 31 3 H 1S 0.03970 0.00783 -0.04065 -0.04671 -0.01027 32 2S 0.08246 0.14849 -0.61339 -0.59583 -0.13587 33 4 C 1S 0.01157 -0.03304 -0.03215 -0.01446 0.00792 34 2S -0.02860 0.06080 0.06469 0.01413 -0.01564 35 2PX -0.09464 0.04065 0.01860 0.09799 0.03053 36 2PY 0.04385 -0.06530 -0.03153 -0.02495 0.00155 37 2PZ -0.07110 0.05308 -0.10094 -0.13335 -0.06466 38 3S -0.05025 0.29569 0.37802 0.30046 -0.01991 39 3PX 0.01460 -0.00440 0.07186 0.20849 0.05083 40 3PY 0.04359 -0.10246 -0.06939 -0.08479 -0.04356 41 3PZ -0.01736 0.01965 -0.27116 -0.31877 -0.10647 42 4XX -0.00827 -0.00706 0.00027 0.00913 0.00797 43 4YY -0.00059 0.00153 0.00183 -0.00234 -0.00179 44 4ZZ 0.01014 -0.00117 -0.01010 -0.01170 -0.00593 45 4XY 0.00010 -0.00225 -0.00452 0.00440 0.01138 46 4XZ -0.01272 0.00609 -0.00147 -0.00894 -0.00198 47 4YZ -0.00341 -0.00173 -0.00914 -0.01100 -0.00275 48 5 H 1S 0.03971 -0.00783 -0.04065 -0.04670 -0.01027 49 2S 0.08246 -0.14849 -0.61339 -0.59583 -0.13585 50 6 H 1S 0.00616 -0.00245 -0.03960 0.00708 0.05093 51 2S 0.00253 0.00132 -0.57851 -0.02787 0.62074 52 7 C 1S -0.01636 0.02886 -0.05288 0.01033 -0.01651 53 2S 0.03227 -0.04489 0.08254 -0.00421 0.02559 54 2PX 0.01457 -0.02443 -0.00509 0.17049 -0.02303 55 2PY -0.00157 0.04449 -0.05238 0.02663 -0.02309 56 2PZ -0.07776 0.08584 0.07682 -0.06246 0.06826 57 3S 0.08322 -0.30931 0.68863 -0.24898 0.32097 58 3PX 0.00087 -0.01521 0.03226 0.41451 -0.04663 59 3PY -0.00915 0.07699 -0.17002 0.08786 -0.18036 60 3PZ -0.06249 0.09055 0.20218 -0.08736 0.18912 61 4XX -0.00357 0.00598 -0.00979 0.00290 -0.00835 62 4YY 0.00213 0.00024 0.00276 0.00172 0.00361 63 4ZZ -0.00100 0.00011 -0.00307 -0.00293 0.00481 64 4XY -0.00051 0.00127 0.00277 0.00872 0.00405 65 4XZ 0.00028 -0.00524 -0.00636 -0.01244 -0.00483 66 4YZ 0.00061 -0.00409 0.00816 -0.00007 -0.00473 67 8 H 1S -0.01950 0.03856 -0.00694 0.05797 0.00137 68 2S -0.02380 0.14108 -0.40786 0.72078 -0.26321 69 9 H 1S -0.01020 -0.00603 -0.04289 -0.04479 -0.02299 70 2S -0.03186 0.09629 -0.58017 -0.34936 -0.25402 71 10 C 1S -0.01637 -0.02886 -0.05288 0.01033 -0.01651 72 2S 0.03227 0.04489 0.08255 -0.00421 0.02559 73 2PX 0.01456 0.02442 -0.00510 0.17050 -0.02304 74 2PY 0.00157 0.04450 0.05238 -0.02662 0.02308 75 2PZ -0.07776 -0.08584 0.07683 -0.06247 0.06827 76 3S 0.08322 0.30931 0.68865 -0.24901 0.32099 77 3PX 0.00086 0.01520 0.03224 0.41453 -0.04664 78 3PY 0.00915 0.07700 0.17000 -0.08784 0.18035 79 3PZ -0.06248 -0.09053 0.20220 -0.08737 0.18914 80 4XX -0.00357 -0.00598 -0.00979 0.00290 -0.00835 81 4YY 0.00213 -0.00024 0.00276 0.00172 0.00361 82 4ZZ -0.00100 -0.00011 -0.00307 -0.00293 0.00481 83 4XY 0.00051 0.00127 -0.00277 -0.00872 -0.00405 84 4XZ 0.00028 0.00524 -0.00636 -0.01244 -0.00483 85 4YZ -0.00061 -0.00409 -0.00816 0.00007 0.00473 86 11 H 1S -0.01950 -0.03856 -0.00694 0.05797 0.00137 87 2S -0.02380 -0.14109 -0.40787 0.72081 -0.26323 88 12 H 1S -0.01021 0.00603 -0.04289 -0.04479 -0.02299 89 2S -0.03187 -0.09629 -0.58018 -0.34936 -0.25403 90 13 C 1S -0.00441 -0.00112 -0.01246 0.02553 0.04712 91 2S 0.00597 0.00584 0.04215 -0.05782 -0.06529 92 2PX -0.13711 0.17607 0.06436 0.02107 -0.10043 93 2PY -0.00819 -0.00399 -0.02998 0.02912 0.10720 94 2PZ -0.20976 0.35684 -0.01253 -0.02463 0.07924 95 3S 0.06082 -0.01558 0.12307 -0.23775 -0.78790 96 3PX -0.11355 0.26302 0.13597 -0.00716 -0.23905 97 3PY -0.01588 -0.00600 -0.01950 0.11943 0.28982 98 3PZ -0.15278 0.48935 -0.04288 -0.01215 0.14005 99 4XX -0.00327 0.00060 0.00353 0.00513 0.00974 100 4YY 0.00056 0.00051 0.00242 -0.00514 -0.00097 101 4ZZ 0.00260 -0.00103 -0.00117 0.00437 -0.00147 102 4XY -0.00483 -0.01003 0.00789 -0.00054 -0.01340 103 4XZ -0.00164 0.00052 0.00039 -0.00134 -0.00374 104 4YZ -0.01069 -0.02045 -0.00394 -0.00027 0.00741 105 14 H 1S -0.01111 -0.00018 -0.01238 0.01982 0.06877 106 2S -0.01441 -0.01042 -0.30519 0.20711 0.97034 107 15 C 1S 0.01324 -0.00029 -0.03487 -0.00239 0.01709 108 2S -0.01891 0.00380 0.05888 0.00151 -0.02783 109 2PX 0.09117 -0.00237 0.01840 0.02677 -0.00614 110 2PY 0.02478 0.00014 0.08590 0.00014 -0.11039 111 2PZ 0.07909 0.01526 -0.00389 -0.01281 0.01618 112 3S -0.12419 -0.04181 0.45159 0.03241 -0.28059 113 3PX 0.03384 -0.04679 0.03317 0.02747 0.06031 114 3PY 0.06333 0.02108 0.22845 0.04468 -0.35736 115 3PZ 0.06408 -0.08294 -0.01580 0.03979 -0.01128 116 4XX -0.00646 -0.01976 -0.00090 -0.00868 -0.01022 117 4YY 0.00086 0.00057 -0.01174 0.00128 0.01466 118 4ZZ 0.00844 0.01896 0.00701 0.00612 -0.00215 119 4XY -0.00174 0.00117 -0.00195 -0.00600 -0.00485 120 4XZ -0.00877 -0.01410 0.00296 0.01164 0.00209 121 4YZ -0.00104 0.00089 0.00306 0.00131 0.00587 122 16 H 1S 0.00616 0.00245 -0.03960 0.00708 0.05093 123 2S 0.00253 -0.00132 -0.57851 -0.02786 0.62073 124 17 C 1S -0.00441 0.00112 -0.01246 0.02553 0.04712 125 2S 0.00597 -0.00584 0.04215 -0.05782 -0.06530 126 2PX -0.13711 -0.17607 0.06436 0.02107 -0.10043 127 2PY 0.00820 -0.00396 0.02998 -0.02912 -0.10721 128 2PZ -0.20976 -0.35684 -0.01253 -0.02463 0.07924 129 3S 0.06082 0.01557 0.12307 -0.23775 -0.78790 130 3PX -0.11355 -0.26302 0.13597 -0.00716 -0.23904 131 3PY 0.01588 -0.00597 0.01950 -0.11943 -0.28985 132 3PZ -0.15278 -0.48935 -0.04287 -0.01217 0.14003 133 4XX -0.00327 -0.00060 0.00353 0.00513 0.00974 134 4YY 0.00056 -0.00051 0.00242 -0.00514 -0.00097 135 4ZZ 0.00260 0.00103 -0.00117 0.00437 -0.00147 136 4XY 0.00483 -0.01003 -0.00789 0.00055 0.01340 137 4XZ -0.00164 -0.00052 0.00039 -0.00134 -0.00374 138 4YZ 0.01069 -0.02045 0.00394 0.00027 -0.00741 139 18 H 1S -0.01111 0.00018 -0.01238 0.01982 0.06877 140 2S -0.01441 0.01042 -0.30519 0.20711 0.97034 141 19 O 1S -0.00196 0.01754 -0.01150 -0.01831 -0.01266 142 2S -0.00292 -0.02684 0.02684 0.02076 0.03465 143 2PX 0.16102 -0.04938 0.01897 0.09540 0.07261 144 2PY -0.02371 -0.01019 0.01645 0.04934 0.02439 145 2PZ 0.24347 -0.01779 0.01445 0.00423 -0.02068 146 3S 0.04945 -0.18346 0.12820 0.24152 0.10800 147 3PX 0.12934 -0.05807 0.04005 0.12401 0.09962 148 3PY -0.01028 -0.02609 0.07949 0.08748 0.04969 149 3PZ 0.18120 -0.01442 0.00696 0.04564 -0.04317 150 4XX 0.00250 0.00910 0.00311 -0.00968 -0.00152 151 4YY -0.00447 0.00361 0.00263 -0.00339 0.00501 152 4ZZ -0.00445 0.00442 -0.00268 -0.00925 -0.00063 153 4XY 0.00549 -0.00285 -0.00086 -0.00226 -0.00094 154 4XZ 0.00255 -0.00085 -0.00973 0.00141 -0.00569 155 4YZ 0.00685 -0.00020 0.00064 -0.00468 0.00231 156 20 C 1S 0.00269 0.00000 -0.03574 0.04820 -0.04232 157 2S -0.00783 0.00000 0.07472 -0.05813 0.08813 158 2PX -0.09442 0.00000 -0.05626 0.00745 -0.04007 159 2PY 0.00000 -0.06182 0.00000 0.00000 0.00000 160 2PZ -0.08763 0.00000 0.11704 -0.17656 0.10509 161 3S -0.00755 0.00001 0.44976 -0.76723 0.58174 162 3PX -0.01665 0.00000 -0.20859 -0.00164 -0.17828 163 3PY 0.00000 -0.10605 0.00000 0.00001 0.00000 164 3PZ 0.03053 0.00000 0.30859 -0.37736 0.27572 165 4XX 0.02147 0.00000 -0.01009 0.00427 -0.00151 166 4YY 0.00376 0.00000 -0.00052 -0.00175 -0.00460 167 4ZZ -0.02584 0.00000 -0.00209 0.00629 -0.00125 168 4XY 0.00000 0.00501 0.00000 0.00000 0.00000 169 4XZ 0.00393 0.00000 -0.00715 0.00073 -0.00644 170 4YZ 0.00000 0.00041 0.00000 0.00000 0.00000 171 21 H 1S 0.11452 0.00000 -0.02888 0.03126 -0.00886 172 2S 0.15829 0.00000 -0.35371 0.22483 -0.35865 173 22 H 1S -0.12368 0.00000 -0.01176 0.03163 -0.01421 174 2S -0.20105 -0.00001 -0.48921 0.80300 -0.55252 175 23 O 1S -0.00196 -0.01754 -0.01150 -0.01831 -0.01265 176 2S -0.00292 0.02684 0.02684 0.02076 0.03465 177 2PX 0.16101 0.04938 0.01897 0.09540 0.07261 178 2PY 0.02372 -0.01019 -0.01644 -0.04934 -0.02438 179 2PZ 0.24347 0.01779 0.01444 0.00423 -0.02068 180 3S 0.04944 0.18346 0.12819 0.24152 0.10799 181 3PX 0.12933 0.05807 0.04005 0.12402 0.09962 182 3PY 0.01028 -0.02609 -0.07949 -0.08747 -0.04969 183 3PZ 0.18120 0.01442 0.00696 0.04564 -0.04317 184 4XX 0.00250 -0.00910 0.00311 -0.00968 -0.00152 185 4YY -0.00447 -0.00361 0.00263 -0.00339 0.00501 186 4ZZ -0.00445 -0.00442 -0.00268 -0.00925 -0.00063 187 4XY -0.00549 -0.00285 0.00086 0.00226 0.00094 188 4XZ 0.00255 0.00085 -0.00973 0.00141 -0.00569 189 4YZ -0.00685 -0.00020 -0.00064 0.00468 -0.00231 46 47 48 49 50 V V V V V Eigenvalues -- 0.13089 0.13591 0.14062 0.14499 0.15470 1 1 C 1S 0.00129 0.04068 0.03732 0.03299 -0.07155 2 2S 0.02318 -0.04157 -0.03359 -0.03698 0.07941 3 2PX -0.00640 0.02210 0.08396 0.00324 -0.02277 4 2PY 0.07735 -0.00917 -0.01360 0.22467 -0.03292 5 2PZ -0.02990 -0.05843 -0.01108 0.01570 0.01257 6 3S -0.28764 -0.69601 -0.66512 -0.75278 1.17007 7 3PX 0.14873 0.14769 0.26776 -0.02184 -0.00090 8 3PY 0.11896 -0.07034 -0.08305 0.76004 -0.12626 9 3PZ -0.04340 -0.02631 -0.11834 0.04235 0.04531 10 4XX -0.00876 -0.00456 -0.00431 0.00349 -0.00918 11 4YY 0.00756 0.00163 0.00262 0.00292 0.00055 12 4ZZ 0.00185 0.01023 0.00940 -0.00023 -0.00548 13 4XY -0.00833 -0.00568 -0.00976 -0.00104 0.00037 14 4XZ 0.00439 -0.00234 0.00630 -0.00198 -0.00328 15 4YZ -0.00153 -0.00026 -0.00301 0.00054 -0.00330 16 2 C 1S -0.00741 -0.01199 0.03339 -0.00517 0.02141 17 2S 0.03975 -0.01363 -0.06842 -0.01687 -0.03883 18 2PX -0.17921 0.10275 0.22176 0.04570 -0.01585 19 2PY 0.17194 0.03170 -0.05831 0.04252 -0.00186 20 2PZ 0.05433 -0.16841 0.08908 -0.07910 -0.08709 21 3S -0.12206 0.47705 -0.39056 0.34004 -0.23515 22 3PX -0.30322 0.37308 0.51798 0.11182 -0.13555 23 3PY 0.33974 0.14151 -0.14205 -0.12731 -0.09981 24 3PZ -0.06763 -0.33576 0.29346 -0.21643 -0.18514 25 4XX -0.00890 0.00488 0.01176 -0.00467 0.00601 26 4YY 0.01447 -0.00607 -0.00510 0.00331 -0.00804 27 4ZZ -0.00610 -0.00516 -0.00363 -0.00173 0.00600 28 4XY -0.00657 -0.00760 -0.01573 0.00408 0.00253 29 4XZ 0.00400 -0.00834 -0.01894 -0.00301 0.00340 30 4YZ 0.00249 0.00367 -0.00626 -0.00023 0.00592 31 3 H 1S -0.04084 -0.03742 0.01000 0.00619 0.00696 32 2S -0.25110 -0.70580 0.60770 -0.31958 -0.08998 33 4 C 1S 0.00741 -0.01199 0.03339 0.00517 0.02142 34 2S -0.03976 -0.01363 -0.06842 0.01686 -0.03883 35 2PX 0.17923 0.10274 0.22176 -0.04568 -0.01586 36 2PY 0.17195 -0.03170 0.05829 0.04251 0.00186 37 2PZ -0.05434 -0.16841 0.08908 0.07912 -0.08708 38 3S 0.12204 0.47702 -0.39059 -0.34003 -0.23521 39 3PX 0.30326 0.37304 0.51799 -0.11177 -0.13558 40 3PY 0.33975 -0.14153 0.14199 -0.12733 0.09978 41 3PZ 0.06762 -0.33579 0.29343 0.21645 -0.18511 42 4XX 0.00891 0.00488 0.01176 0.00467 0.00601 43 4YY -0.01448 -0.00607 -0.00510 -0.00331 -0.00804 44 4ZZ 0.00610 -0.00516 -0.00363 0.00173 0.00600 45 4XY -0.00657 0.00760 0.01573 0.00408 -0.00253 46 4XZ -0.00400 -0.00834 -0.01894 0.00301 0.00340 47 4YZ 0.00249 -0.00367 0.00626 -0.00023 -0.00592 48 5 H 1S 0.04084 -0.03742 0.01000 -0.00619 0.00695 49 2S 0.25109 -0.70582 0.60768 0.31961 -0.08995 50 6 H 1S 0.03601 0.00978 0.01443 0.02398 -0.00149 51 2S 0.33187 0.19876 0.16840 1.17779 -0.58403 52 7 C 1S -0.00886 0.00643 -0.04235 0.03942 0.01220 53 2S 0.00613 -0.00488 0.03836 -0.01519 -0.00723 54 2PX -0.03862 -0.16844 0.03464 0.00847 -0.07289 55 2PY 0.02084 0.03015 -0.06087 0.07646 -0.00529 56 2PZ 0.01116 -0.15274 0.02173 -0.07418 0.06113 57 3S 0.15481 -0.21748 0.76994 -0.87570 -0.21010 58 3PX -0.19440 -0.45150 0.07744 0.03477 -0.27617 59 3PY -0.00431 0.06215 -0.23585 -0.10002 0.10332 60 3PZ 0.00056 -0.42766 -0.04254 -0.18825 0.24400 61 4XX -0.00096 0.00721 -0.00138 0.00464 -0.00324 62 4YY -0.00378 0.00386 0.00005 -0.00123 -0.00335 63 4ZZ 0.00290 -0.00839 -0.00788 0.00758 0.00891 64 4XY 0.00111 -0.00715 -0.00322 -0.00045 -0.00657 65 4XZ -0.00264 0.00180 -0.00446 0.00152 0.00581 66 4YZ -0.00209 -0.00778 -0.00228 0.00015 0.00753 67 8 H 1S 0.00511 -0.00640 0.00765 0.00714 -0.04548 68 2S -0.17795 -0.19434 -0.23780 0.43548 -0.39724 69 9 H 1S -0.00844 0.04417 -0.01966 0.01281 0.02551 70 2S 0.08496 0.92925 -0.49094 0.42754 0.25056 71 10 C 1S 0.00886 0.00643 -0.04234 -0.03942 0.01219 72 2S -0.00613 -0.00488 0.03835 0.01519 -0.00723 73 2PX 0.03860 -0.16845 0.03464 -0.00847 -0.07289 74 2PY 0.02084 -0.03014 0.06086 0.07646 0.00529 75 2PZ -0.01117 -0.15274 0.02174 0.07418 0.06113 76 3S -0.15477 -0.21747 0.76985 0.87572 -0.21008 77 3PX 0.19435 -0.45153 0.07743 -0.03475 -0.27618 78 3PY -0.00430 -0.06213 0.23585 -0.10003 -0.10334 79 3PZ -0.00060 -0.42766 -0.04252 0.18822 0.24400 80 4XX 0.00096 0.00721 -0.00138 -0.00464 -0.00325 81 4YY 0.00378 0.00386 0.00005 0.00124 -0.00334 82 4ZZ -0.00290 -0.00838 -0.00788 -0.00758 0.00891 83 4XY 0.00111 0.00715 0.00322 -0.00045 0.00657 84 4XZ 0.00265 0.00180 -0.00446 -0.00152 0.00581 85 4YZ -0.00209 0.00778 0.00228 0.00015 -0.00753 86 11 H 1S -0.00511 -0.00640 0.00765 -0.00714 -0.04548 87 2S 0.17789 -0.19436 -0.23777 -0.43545 -0.39726 88 12 H 1S 0.00845 0.04417 -0.01966 -0.01281 0.02551 89 2S -0.08490 0.92927 -0.49089 -0.42756 0.25055 90 13 C 1S 0.03609 -0.00563 0.00092 0.01808 0.02669 91 2S -0.07192 -0.02072 -0.04161 -0.02661 -0.01574 92 2PX 0.04343 0.02992 0.11748 -0.09363 -0.03646 93 2PY 0.05936 -0.01094 -0.00403 0.05034 0.06720 94 2PZ 0.08251 -0.02328 0.02642 -0.00313 0.02915 95 3S -0.44200 0.21501 0.13895 -0.53522 -0.59992 96 3PX -0.09318 0.04787 0.13208 -0.31429 -0.03563 97 3PY 0.10611 -0.08234 -0.04050 -0.13501 0.28627 98 3PZ 0.20167 0.03178 -0.03833 0.06874 0.03198 99 4XX 0.00500 0.00158 -0.00056 -0.00022 0.00912 100 4YY -0.00133 -0.00222 -0.00465 -0.00738 0.00082 101 4ZZ -0.00149 -0.00482 -0.00187 0.00281 -0.00353 102 4XY -0.00325 0.00133 0.00780 0.00201 0.00096 103 4XZ 0.00217 0.00975 0.00836 -0.00027 -0.00391 104 4YZ -0.00350 -0.00279 -0.00012 0.00121 -0.00116 105 14 H 1S 0.02062 -0.02591 -0.03524 -0.00289 0.02659 106 2S 0.45448 -0.19992 -0.28746 0.47040 0.51430 107 15 C 1S -0.00129 0.04068 0.03732 -0.03298 -0.07156 108 2S -0.02318 -0.04157 -0.03359 0.03697 0.07941 109 2PX 0.00640 0.02209 0.08396 -0.00323 -0.02277 110 2PY 0.07735 0.00916 0.01358 0.22467 0.03293 111 2PZ 0.02989 -0.05843 -0.01108 -0.01568 0.01257 112 3S 0.28760 -0.69604 -0.66514 0.75269 1.17010 113 3PX -0.14872 0.14770 0.26777 0.02185 -0.00089 114 3PY 0.11897 0.07033 0.08302 0.76004 0.12631 115 3PZ 0.04337 -0.02631 -0.11833 -0.04230 0.04533 116 4XX 0.00876 -0.00456 -0.00431 -0.00350 -0.00918 117 4YY -0.00756 0.00163 0.00262 -0.00292 0.00055 118 4ZZ -0.00185 0.01023 0.00940 0.00023 -0.00548 119 4XY -0.00833 0.00568 0.00976 -0.00104 -0.00037 120 4XZ -0.00439 -0.00234 0.00630 0.00198 -0.00328 121 4YZ -0.00153 0.00026 0.00301 0.00054 0.00330 122 16 H 1S -0.03601 0.00978 0.01444 -0.02398 -0.00149 123 2S -0.33186 0.19880 0.16848 -1.17776 -0.58410 124 17 C 1S -0.03609 -0.00562 0.00093 -0.01808 0.02669 125 2S 0.07192 -0.02073 -0.04161 0.02660 -0.01574 126 2PX -0.04342 0.02992 0.11747 0.09364 -0.03645 127 2PY 0.05936 0.01094 0.00402 0.05034 -0.06720 128 2PZ -0.08250 -0.02327 0.02642 0.00313 0.02915 129 3S 0.44200 0.21496 0.13888 0.53526 -0.59991 130 3PX 0.09320 0.04785 0.13206 0.31431 -0.03561 131 3PY 0.10613 0.08232 0.04051 -0.13498 -0.28629 132 3PZ -0.20166 0.03181 -0.03832 -0.06876 0.03197 133 4XX -0.00500 0.00158 -0.00056 0.00022 0.00912 134 4YY 0.00133 -0.00222 -0.00465 0.00738 0.00082 135 4ZZ 0.00148 -0.00482 -0.00187 -0.00281 -0.00353 136 4XY -0.00326 -0.00133 -0.00780 0.00201 -0.00096 137 4XZ -0.00217 0.00975 0.00836 0.00027 -0.00391 138 4YZ -0.00350 0.00279 0.00012 0.00121 0.00116 139 18 H 1S -0.02062 -0.02591 -0.03524 0.00289 0.02659 140 2S -0.45450 -0.19986 -0.28740 -0.47046 0.51429 141 19 O 1S -0.07264 -0.01768 -0.03566 0.02780 -0.01370 142 2S 0.10749 0.03151 0.05637 -0.04521 0.01734 143 2PX -0.02201 0.08747 0.11380 0.01760 0.00339 144 2PY 0.07915 0.00833 0.03260 -0.01659 0.01490 145 2PZ 0.07905 -0.07028 -0.12715 -0.05647 0.01794 146 3S 0.84199 0.19245 0.39975 -0.33434 0.15422 147 3PX -0.07072 0.14602 0.16383 0.03198 -0.05338 148 3PY 0.19680 0.04458 0.06062 -0.08356 0.03564 149 3PZ 0.12823 -0.09931 -0.21994 -0.09241 0.01440 150 4XX -0.03527 -0.00429 -0.01326 0.00661 -0.01095 151 4YY -0.01253 -0.00068 -0.00563 0.00446 -0.00648 152 4ZZ -0.02582 -0.00476 -0.01560 0.00991 -0.00165 153 4XY 0.00462 0.00009 0.00696 0.00234 0.00562 154 4XZ 0.01079 -0.00155 0.00485 -0.00025 0.00453 155 4YZ 0.00149 0.00121 0.00472 -0.00425 0.00156 156 20 C 1S 0.00000 -0.02003 0.02580 0.00000 0.07663 157 2S 0.00000 0.02815 -0.03384 0.00000 -0.11928 158 2PX 0.00000 0.03027 0.13598 0.00000 0.25213 159 2PY 0.37270 -0.00001 -0.00001 -0.11624 -0.00001 160 2PZ 0.00001 0.03241 0.07155 0.00000 0.08869 161 3S -0.00001 0.27032 -0.40207 0.00001 -1.21036 162 3PX 0.00002 0.18467 0.37426 0.00000 0.63703 163 3PY 0.93422 -0.00003 -0.00002 -0.39647 -0.00002 164 3PZ 0.00002 0.14003 0.13115 -0.00001 0.17710 165 4XX 0.00000 0.00556 0.01466 0.00000 0.00786 166 4YY 0.00000 -0.01132 -0.01197 0.00000 0.00357 167 4ZZ 0.00000 -0.00059 0.00601 0.00000 0.00319 168 4XY -0.02386 0.00000 0.00000 0.00495 0.00000 169 4XZ 0.00000 0.00232 -0.00331 0.00000 0.00024 170 4YZ 0.01532 0.00000 0.00000 -0.00562 0.00000 171 21 H 1S 0.00000 0.03465 0.05755 0.00000 0.05316 172 2S 0.00004 0.14104 0.75136 -0.00001 1.47467 173 22 H 1S 0.00000 -0.00706 0.02565 0.00000 0.01117 174 2S -0.00001 -0.32096 -0.03280 0.00001 0.17292 175 23 O 1S 0.07263 -0.01769 -0.03566 -0.02780 -0.01370 176 2S -0.10748 0.03152 0.05637 0.04521 0.01734 177 2PX 0.02202 0.08747 0.11380 -0.01759 0.00339 178 2PY 0.07914 -0.00834 -0.03260 -0.01660 -0.01490 179 2PZ -0.07907 -0.07027 -0.12715 0.05646 0.01795 180 3S -0.84195 0.19252 0.39978 0.33435 0.15427 181 3PX 0.07074 0.14602 0.16383 -0.03196 -0.05338 182 3PY 0.19680 -0.04459 -0.06061 -0.08357 -0.03565 183 3PZ -0.12826 -0.09930 -0.21993 0.09240 0.01441 184 4XX 0.03527 -0.00430 -0.01326 -0.00661 -0.01095 185 4YY 0.01253 -0.00068 -0.00564 -0.00446 -0.00648 186 4ZZ 0.02582 -0.00476 -0.01560 -0.00991 -0.00165 187 4XY 0.00462 -0.00009 -0.00696 0.00234 -0.00562 188 4XZ -0.01078 -0.00155 0.00485 0.00025 0.00453 189 4YZ 0.00149 -0.00121 -0.00472 -0.00425 -0.00156 51 52 53 54 55 V V V V V Eigenvalues -- 0.17191 0.17328 0.17610 0.20204 0.20530 1 1 C 1S 0.01122 0.05805 0.01606 -0.01388 -0.05306 2 2S -0.05636 -0.06592 -0.03068 0.00159 0.09870 3 2PX -0.08114 -0.05051 -0.08050 0.11499 -0.00784 4 2PY -0.01717 0.02185 0.02431 0.07847 -0.11587 5 2PZ 0.05167 -0.09711 -0.00042 0.24681 0.00198 6 3S 0.09059 -0.97436 -0.17435 0.28030 0.64895 7 3PX -0.17521 -0.18906 -0.14398 0.34844 0.03882 8 3PY 0.19711 0.18788 0.20140 0.46334 -0.71103 9 3PZ 0.28809 -0.33928 -0.28012 0.90982 -0.05746 10 4XX 0.00504 0.00787 0.00951 0.00446 -0.00100 11 4YY -0.00571 -0.00292 -0.00107 0.00045 0.00098 12 4ZZ -0.00015 0.00414 -0.00581 -0.00912 -0.00683 13 4XY 0.00199 0.00782 0.00769 -0.00477 -0.00274 14 4XZ -0.00643 -0.00181 -0.00638 0.00619 -0.00337 15 4YZ -0.01275 0.00489 0.00975 -0.00940 0.00237 16 2 C 1S 0.00587 -0.03725 -0.07997 -0.03358 -0.05051 17 2S 0.00005 0.05529 0.08691 0.03772 0.08967 18 2PX -0.04567 -0.10673 0.04046 0.07568 0.03255 19 2PY 0.07427 0.02982 -0.03736 0.07177 0.00646 20 2PZ 0.00245 -0.02227 -0.16863 0.00725 -0.10590 21 3S -0.07222 0.55952 1.47955 0.69675 0.56854 22 3PX -0.13790 -0.33863 0.22753 0.22370 0.13731 23 3PY 0.17684 0.27363 -0.33931 0.34155 0.23040 24 3PZ 0.12884 -0.04977 -0.63607 -0.04419 -0.53057 25 4XX 0.00516 -0.00822 -0.00123 -0.01019 -0.00689 26 4YY 0.00773 0.01238 -0.01307 0.00258 -0.00878 27 4ZZ -0.00506 -0.00218 -0.00385 0.00533 -0.00242 28 4XY -0.00292 0.00986 0.00107 -0.02074 -0.00099 29 4XZ 0.00033 0.00545 0.00166 0.00233 -0.00202 30 4YZ -0.00144 -0.00733 -0.00439 -0.00935 -0.00405 31 3 H 1S -0.02124 -0.02107 -0.02922 0.02590 -0.03407 32 2S -0.03273 -0.47065 -1.12424 -0.31753 -0.90735 33 4 C 1S -0.00587 -0.03727 0.07996 -0.03357 0.05051 34 2S -0.00005 0.05531 -0.08689 0.03771 -0.08968 35 2PX 0.04567 -0.10672 -0.04049 0.07569 -0.03256 36 2PY 0.07427 -0.02982 -0.03738 -0.07177 0.00647 37 2PZ -0.00244 -0.02232 0.16862 0.00725 0.10589 38 3S 0.07221 0.55992 -1.47938 0.69671 -0.56866 39 3PX 0.13787 -0.33859 -0.22762 0.22371 -0.13736 40 3PY 0.17685 -0.27355 -0.33943 -0.34154 0.23041 41 3PZ -0.12883 -0.04995 0.63603 -0.04418 0.53055 42 4XX -0.00516 -0.00822 0.00122 -0.01019 0.00689 43 4YY -0.00773 0.01237 0.01307 0.00259 0.00878 44 4ZZ 0.00506 -0.00218 0.00385 0.00533 0.00242 45 4XY -0.00292 -0.00986 0.00107 0.02074 -0.00099 46 4XZ -0.00033 0.00546 -0.00165 0.00233 0.00202 47 4YZ -0.00144 0.00733 -0.00439 0.00935 -0.00406 48 5 H 1S 0.02124 -0.02108 0.02922 0.02591 0.03406 49 2S 0.03273 -0.47097 1.12408 -0.31748 0.90737 50 6 H 1S -0.01355 -0.00706 0.00661 0.01248 -0.05380 51 2S 0.11961 0.50167 0.26876 0.39250 -1.07635 52 7 C 1S 0.08943 -0.04017 -0.05634 0.04731 0.06100 53 2S -0.08253 0.02826 0.04249 -0.04769 -0.07917 54 2PX -0.04166 0.07488 -0.03925 0.02416 -0.03388 55 2PY -0.05816 -0.05654 0.06935 0.06380 0.01560 56 2PZ -0.06924 -0.02188 0.04426 0.11623 -0.04129 57 3S -1.68684 0.78135 1.04483 -0.89218 -0.77418 58 3PX -0.13464 0.20903 -0.04375 -0.05873 -0.14054 59 3PY -0.42835 -0.29054 0.25428 0.24538 0.16495 60 3PZ -0.14853 -0.22223 0.05111 0.61350 -0.21081 61 4XX 0.00126 0.00552 0.00068 -0.00726 0.00147 62 4YY 0.01597 0.00004 -0.01413 -0.00018 0.00931 63 4ZZ -0.00306 -0.01382 -0.00001 0.01419 0.00805 64 4XY 0.00204 0.00501 0.00286 -0.00617 0.00099 65 4XZ 0.00375 0.00473 0.00542 -0.00661 0.00220 66 4YZ 0.00292 -0.00982 -0.00083 0.01391 0.00366 67 8 H 1S -0.01288 0.01973 -0.01446 -0.03353 0.01349 68 2S 0.37017 -0.02970 -0.42630 0.08642 0.35791 69 9 H 1S 0.01521 0.01045 0.01782 -0.04573 0.02974 70 2S 0.72190 -0.44677 -0.19874 -0.03100 0.67658 71 10 C 1S -0.08943 -0.04019 0.05633 0.04730 -0.06100 72 2S 0.08253 0.02827 -0.04249 -0.04768 0.07917 73 2PX 0.04167 0.07486 0.03927 0.02415 0.03388 74 2PY -0.05815 0.05653 0.06937 -0.06382 0.01560 75 2PZ 0.06923 -0.02187 -0.04426 0.11622 0.04128 76 3S 1.68688 0.78159 -1.04464 -0.89207 0.77422 77 3PX 0.13466 0.20899 0.04381 -0.05874 0.14056 78 3PY -0.42834 0.29051 0.25437 -0.24546 0.16497 79 3PZ 0.14849 -0.22221 -0.05113 0.61347 0.21081 80 4XX -0.00126 0.00552 -0.00068 -0.00726 -0.00147 81 4YY -0.01598 0.00003 0.01413 -0.00018 -0.00931 82 4ZZ 0.00306 -0.01382 0.00001 0.01419 -0.00805 83 4XY 0.00204 -0.00501 0.00286 0.00617 0.00099 84 4XZ -0.00375 0.00473 -0.00542 -0.00661 -0.00220 85 4YZ 0.00292 0.00982 -0.00082 -0.01391 0.00366 86 11 H 1S 0.01289 0.01973 0.01446 -0.03353 -0.01349 87 2S -0.37016 -0.02982 0.42629 0.08638 -0.35790 88 12 H 1S -0.01521 0.01045 -0.01782 -0.04573 -0.02974 89 2S -0.72192 -0.44679 0.19861 -0.03101 -0.67659 90 13 C 1S -0.06953 -0.02197 -0.04209 -0.00442 0.04019 91 2S 0.11204 0.06159 0.07066 0.03045 -0.09627 92 2PX 0.04986 -0.06193 0.05763 0.03680 -0.06607 93 2PY -0.06487 -0.02866 -0.04978 -0.03870 0.02155 94 2PZ -0.05658 0.00277 0.06506 -0.06589 0.02785 95 3S 0.87599 0.28508 0.40470 0.09296 -0.25632 96 3PX 0.46619 -0.10802 0.31207 0.14014 -0.47288 97 3PY -0.31766 -0.17446 -0.22680 -0.12007 0.37561 98 3PZ -0.26534 0.08559 -0.04621 -0.23576 0.21463 99 4XX -0.00194 -0.00521 -0.00558 -0.00092 -0.00324 100 4YY -0.01051 0.00707 -0.00580 -0.00001 0.00974 101 4ZZ -0.00212 0.00152 -0.00024 0.00595 -0.00159 102 4XY -0.00383 -0.00516 -0.00447 -0.00662 0.00552 103 4XZ 0.00400 -0.00049 0.00154 -0.00977 -0.00030 104 4YZ 0.00278 0.00741 -0.00140 -0.01307 -0.00280 105 14 H 1S -0.04307 0.01240 -0.03500 0.00996 0.01040 106 2S -1.08979 -0.07860 -0.63203 -0.35191 0.81310 107 15 C 1S -0.01122 0.05806 -0.01604 -0.01387 0.05306 108 2S 0.05636 -0.06593 0.03066 0.00158 -0.09869 109 2PX 0.08114 -0.05053 0.08049 0.11498 0.00783 110 2PY -0.01717 -0.02185 0.02430 -0.07849 -0.11589 111 2PZ -0.05168 -0.09711 0.00040 0.24680 -0.00201 112 3S -0.09060 -0.97443 0.17408 0.28026 -0.64888 113 3PX 0.17521 -0.18909 0.14391 0.34844 -0.03887 114 3PY 0.19711 -0.18791 0.20130 -0.46345 -0.71111 115 3PZ -0.28812 -0.33936 0.28006 0.90978 0.05731 116 4XX -0.00504 0.00787 -0.00951 0.00446 0.00100 117 4YY 0.00571 -0.00292 0.00107 0.00045 -0.00098 118 4ZZ 0.00015 0.00414 0.00581 -0.00912 0.00683 119 4XY 0.00199 -0.00782 0.00769 0.00477 -0.00274 120 4XZ 0.00643 -0.00181 0.00638 0.00619 0.00337 121 4YZ -0.01275 -0.00490 0.00975 0.00941 0.00236 122 16 H 1S 0.01355 -0.00706 -0.00661 0.01248 0.05381 123 2S -0.11958 0.50173 -0.26858 0.39258 1.07642 124 17 C 1S 0.06953 -0.02199 0.04209 -0.00443 -0.04019 125 2S -0.11203 0.06162 -0.07064 0.03046 0.09627 126 2PX -0.04986 -0.06191 -0.05764 0.03681 0.06609 127 2PY -0.06488 0.02868 -0.04976 0.03871 0.02156 128 2PZ 0.05657 0.00279 -0.06507 -0.06589 -0.02786 129 3S -0.87599 0.28523 -0.40458 0.09298 0.25633 130 3PX -0.46617 -0.10791 -0.31209 0.14020 0.47294 131 3PY -0.31769 0.17454 -0.22673 0.12014 0.37565 132 3PZ 0.26532 0.08557 0.04621 -0.23577 -0.21461 133 4XX 0.00194 -0.00521 0.00558 -0.00092 0.00325 134 4YY 0.01051 0.00707 0.00581 -0.00001 -0.00974 135 4ZZ 0.00212 0.00152 0.00024 0.00595 0.00159 136 4XY -0.00383 0.00516 -0.00447 0.00663 0.00551 137 4XZ -0.00400 -0.00049 -0.00154 -0.00977 0.00030 138 4YZ 0.00278 -0.00741 -0.00140 0.01307 -0.00280 139 18 H 1S 0.04307 0.01239 0.03501 0.00995 -0.01039 140 2S 1.08978 -0.07884 0.63196 -0.35201 -0.81318 141 19 O 1S -0.01855 0.04384 -0.00129 0.03506 0.00264 142 2S 0.00558 -0.06941 -0.00327 -0.03548 0.00546 143 2PX -0.04608 -0.12676 -0.01376 0.01269 0.00558 144 2PY 0.03562 -0.07368 0.03990 -0.10467 0.01544 145 2PZ 0.00389 0.01914 0.00857 -0.05734 -0.02364 146 3S 0.30502 -0.57131 0.02191 -0.49947 -0.09139 147 3PX -0.01690 -0.27256 -0.07367 -0.00517 -0.02403 148 3PY 0.05865 -0.17138 0.07193 -0.22822 -0.01900 149 3PZ 0.02527 0.04361 -0.01420 -0.10265 -0.06069 150 4XX -0.01300 0.00550 -0.00621 0.01609 -0.00183 151 4YY -0.01102 0.01010 0.00273 0.01494 0.00181 152 4ZZ -0.01287 0.01540 -0.00513 0.01558 0.00719 153 4XY 0.00238 -0.00109 -0.00425 -0.00734 -0.00075 154 4XZ 0.00698 0.00337 0.00381 0.00331 0.00581 155 4YZ -0.00365 0.00302 0.00539 0.00877 -0.00122 156 20 C 1S 0.00000 -0.00063 0.00000 -0.06642 0.00001 157 2S 0.00000 -0.00802 0.00000 0.13188 -0.00001 158 2PX 0.00001 0.27873 0.00004 0.20332 -0.00001 159 2PY 0.13813 0.00000 -0.00359 0.00001 0.02678 160 2PZ 0.00000 0.06930 0.00001 -0.05102 0.00001 161 3S -0.00001 -0.16661 -0.00001 0.73561 -0.00007 162 3PX 0.00002 0.77585 0.00010 0.62848 -0.00003 163 3PY 0.26811 -0.00002 0.17616 0.00002 -0.04727 164 3PZ 0.00000 0.14740 0.00001 -0.16744 0.00002 165 4XX 0.00000 -0.00059 0.00000 0.00507 0.00000 166 4YY 0.00000 0.00255 0.00000 -0.00962 0.00000 167 4ZZ 0.00000 -0.00101 0.00000 0.00263 0.00000 168 4XY -0.00851 0.00000 -0.00151 0.00000 -0.00525 169 4XZ 0.00000 0.00894 0.00000 0.01648 0.00000 170 4YZ 0.00818 0.00000 0.00413 0.00000 0.00040 171 21 H 1S 0.00000 0.01568 0.00000 0.02773 0.00000 172 2S 0.00004 1.05102 0.00013 0.28933 0.00001 173 22 H 1S 0.00000 -0.01907 0.00000 0.00129 0.00000 174 2S 0.00000 -0.35920 -0.00005 -0.35658 0.00001 175 23 O 1S 0.01855 0.04383 0.00130 0.03506 -0.00264 176 2S -0.00559 -0.06941 0.00325 -0.03548 -0.00545 177 2PX 0.04607 -0.12677 0.01372 0.01269 -0.00558 178 2PY 0.03562 0.07366 0.03992 0.10467 0.01542 179 2PZ -0.00389 0.01913 -0.00855 -0.05735 0.02365 180 3S -0.30506 -0.57128 -0.02210 -0.49948 0.09146 181 3PX 0.01688 -0.27258 0.07359 -0.00517 0.02403 182 3PY 0.05866 0.17134 0.07198 0.22823 -0.01904 183 3PZ -0.02528 0.04359 0.01423 -0.10266 0.06070 184 4XX 0.01300 0.00549 0.00622 0.01609 0.00183 185 4YY 0.01103 0.01010 -0.00273 0.01494 -0.00181 186 4ZZ 0.01287 0.01539 0.00514 0.01558 -0.00719 187 4XY 0.00238 0.00109 -0.00425 0.00734 -0.00075 188 4XZ -0.00698 0.00337 -0.00381 0.00331 -0.00581 189 4YZ -0.00365 -0.00302 0.00539 -0.00877 -0.00122 56 57 58 59 60 V V V V V Eigenvalues -- 0.21066 0.22025 0.22366 0.22762 0.23990 1 1 C 1S 0.01377 0.03548 -0.05127 0.00096 -0.04626 2 2S -0.01079 -0.04200 0.04387 0.00649 0.04050 3 2PX 0.16952 -0.20240 -0.07149 -0.03050 -0.03151 4 2PY -0.18689 -0.11663 0.01711 -0.00200 0.00488 5 2PZ -0.03423 0.11376 -0.11273 0.00368 0.03104 6 3S -0.20648 -0.63937 0.93502 -0.02340 1.08661 7 3PX 0.66411 -0.87083 -0.54067 0.20278 -0.13468 8 3PY -0.78283 -0.56667 0.07958 -0.04727 -0.07640 9 3PZ -0.16236 0.44449 -0.27770 0.06867 -0.00236 10 4XX 0.00431 0.00748 -0.01316 0.00264 -0.00914 11 4YY -0.00449 -0.00349 0.00504 0.00361 0.01960 12 4ZZ 0.00048 0.00105 -0.00212 -0.00515 -0.01587 13 4XY -0.00400 0.01017 0.00493 -0.00719 -0.00629 14 4XZ 0.00528 -0.00713 -0.00087 -0.01651 -0.00124 15 4YZ 0.00250 -0.01086 0.00541 0.00185 0.00954 16 2 C 1S -0.03485 0.02658 0.06177 0.03229 0.02295 17 2S 0.05135 -0.04770 -0.07706 -0.02791 -0.02243 18 2PX 0.02718 0.07563 -0.01065 0.10086 0.06201 19 2PY 0.01253 -0.05661 -0.11757 0.04448 0.20999 20 2PZ 0.10892 -0.03440 -0.07160 0.04457 0.06450 21 3S 0.60528 -0.40381 -1.05154 -0.70638 -0.44885 22 3PX 0.23424 0.27838 -0.20500 0.11654 0.28424 23 3PY 0.15410 -0.22254 -0.34445 0.17710 0.79040 24 3PZ 0.43012 -0.22207 -0.30484 0.13231 0.21977 25 4XX -0.00939 -0.00441 0.01598 0.00626 -0.00238 26 4YY 0.01265 0.00158 -0.00061 0.00662 0.01685 27 4ZZ -0.00055 0.00375 -0.00431 -0.00945 -0.01081 28 4XY -0.00006 -0.00635 -0.00212 0.00384 0.00190 29 4XZ -0.00612 -0.00561 0.00301 -0.00788 -0.00532 30 4YZ -0.01388 0.02187 0.01529 0.00020 0.00212 31 3 H 1S 0.00775 -0.04218 -0.05045 -0.01090 -0.03168 32 2S 0.13837 0.02977 0.19618 0.32502 0.01988 33 4 C 1S -0.03484 0.02659 0.06180 -0.03224 -0.02295 34 2S 0.05133 -0.04771 -0.07708 0.02786 0.02242 35 2PX 0.02718 0.07564 -0.01058 -0.10087 -0.06199 36 2PY -0.01254 0.05659 0.11752 0.04457 0.20999 37 2PZ 0.10893 -0.03440 -0.07156 -0.04462 -0.06449 38 3S 0.60514 -0.40389 -1.05204 0.70566 0.44880 39 3PX 0.23424 0.27842 -0.20491 -0.11670 -0.28421 40 3PY -0.15411 0.22248 0.34428 0.17733 0.79044 41 3PZ 0.43015 -0.22203 -0.30474 -0.13252 -0.21976 42 4XX -0.00939 -0.00441 0.01598 -0.00625 0.00238 43 4YY 0.01265 0.00159 -0.00061 -0.00662 -0.01685 44 4ZZ -0.00055 0.00375 -0.00431 0.00945 0.01081 45 4XY 0.00006 0.00635 0.00212 0.00384 0.00190 46 4XZ -0.00612 -0.00561 0.00301 0.00788 0.00532 47 4YZ 0.01388 -0.02187 -0.01529 0.00019 0.00211 48 5 H 1S 0.00775 -0.04218 -0.05046 0.01086 0.03167 49 2S 0.13849 0.02980 0.19635 -0.32490 -0.01989 50 6 H 1S -0.03763 -0.02221 0.01551 0.01985 0.10531 51 2S -0.85387 -0.33852 -0.21225 0.00629 -0.16521 52 7 C 1S -0.00911 -0.01062 0.02795 -0.02008 -0.02517 53 2S -0.00507 0.01366 -0.03430 0.02163 0.02420 54 2PX 0.02246 -0.01484 0.08094 -0.30113 0.07452 55 2PY -0.01224 0.00293 0.03352 0.05530 0.30706 56 2PZ -0.05355 0.05621 -0.06421 0.01100 0.02135 57 3S 0.19337 0.10839 -0.52407 0.36347 0.46585 58 3PX -0.05038 0.03600 0.36821 -1.23992 0.29174 59 3PY 0.05501 0.06389 0.13951 0.26207 1.26378 60 3PZ -0.39935 0.05175 -0.07950 -0.01993 0.08611 61 4XX 0.01386 0.00042 0.00323 0.00172 0.00768 62 4YY -0.00231 0.00343 -0.00259 -0.00617 -0.02359 63 4ZZ -0.01403 -0.00703 0.00420 0.00212 0.01338 64 4XY -0.00564 0.00461 0.01590 0.00816 -0.00247 65 4XZ -0.00540 0.01090 -0.00328 0.00380 0.00455 66 4YZ 0.00090 0.01461 -0.00852 -0.00053 -0.00087 67 8 H 1S 0.03698 -0.05271 0.06485 -0.03422 0.02968 68 2S 0.15310 -0.24799 0.75116 -1.25071 0.64001 69 9 H 1S 0.00807 0.00195 -0.01780 0.04135 0.04741 70 2S 0.11512 -0.08325 0.01554 1.11087 0.09636 71 10 C 1S -0.00911 -0.01063 0.02794 0.02010 0.02517 72 2S -0.00506 0.01367 -0.03429 -0.02165 -0.02420 73 2PX 0.02246 -0.01482 0.08073 0.30118 -0.07453 74 2PY 0.01225 -0.00296 -0.03354 0.05528 0.30706 75 2PZ -0.05354 0.05623 -0.06420 -0.01104 -0.02132 76 3S 0.19343 0.10851 -0.52391 -0.36382 -0.46586 77 3PX -0.05038 0.03611 0.36734 1.24014 -0.29177 78 3PY -0.05495 -0.06400 -0.13965 0.26201 1.26377 79 3PZ -0.39933 0.05178 -0.07949 0.01990 -0.08599 80 4XX 0.01386 0.00042 0.00323 -0.00172 -0.00768 81 4YY -0.00231 0.00343 -0.00259 0.00617 0.02359 82 4ZZ -0.01403 -0.00703 0.00421 -0.00211 -0.01338 83 4XY 0.00564 -0.00461 -0.01591 0.00815 -0.00247 84 4XZ -0.00540 0.01090 -0.00328 -0.00381 -0.00455 85 4YZ -0.00089 -0.01460 0.00852 -0.00052 -0.00087 86 11 H 1S 0.03698 -0.05270 0.06482 0.03426 -0.02969 87 2S 0.15306 -0.24792 0.75030 1.25120 -0.64004 88 12 H 1S 0.00806 0.00195 -0.01778 -0.04136 -0.04741 89 2S 0.11506 -0.08336 0.01632 -1.11085 -0.09637 90 13 C 1S 0.03032 -0.04421 0.00893 0.00419 -0.00422 91 2S -0.05250 0.01618 -0.05307 0.00777 0.01476 92 2PX -0.08561 -0.14154 0.06788 -0.05282 0.09261 93 2PY 0.12496 -0.07157 -0.03949 -0.03475 0.03035 94 2PZ 0.00988 0.11937 -0.01755 -0.01037 -0.07441 95 3S -0.73308 0.99250 0.05985 -0.31281 0.23533 96 3PX -0.20314 -0.64048 0.16104 -0.06032 0.47646 97 3PY 0.43593 -0.32743 0.01451 -0.17260 0.13968 98 3PZ 0.05856 0.36201 -0.00991 0.06032 -0.29353 99 4XX -0.01173 -0.00776 0.00914 -0.00199 0.00485 100 4YY 0.00372 0.00134 -0.01060 0.00452 -0.00436 101 4ZZ 0.00613 -0.00449 -0.00214 -0.00370 0.00355 102 4XY 0.00881 -0.02135 0.00810 0.00189 -0.00545 103 4XZ 0.00467 0.01336 -0.00352 0.00366 -0.00600 104 4YZ -0.00818 0.01215 0.00490 0.00164 0.00396 105 14 H 1S -0.03621 0.04023 0.00831 -0.01683 0.02731 106 2S 0.76292 0.22118 -0.15702 0.05554 -0.44616 107 15 C 1S 0.01378 0.03548 -0.05127 -0.00100 0.04626 108 2S -0.01081 -0.04200 0.04388 -0.00645 -0.04050 109 2PX 0.16952 -0.20241 -0.07151 0.03046 0.03149 110 2PY 0.18689 0.11661 -0.01711 -0.00202 0.00489 111 2PZ -0.03421 0.11377 -0.11273 -0.00377 -0.03102 112 3S -0.20656 -0.63929 0.93508 0.02410 -1.08665 113 3PX 0.66412 -0.87087 -0.54054 -0.20311 0.13459 114 3PY 0.78279 0.56661 -0.07953 -0.04738 -0.07636 115 3PZ -0.16229 0.44452 -0.27765 -0.06890 0.00243 116 4XX 0.00431 0.00748 -0.01316 -0.00265 0.00914 117 4YY -0.00449 -0.00349 0.00505 -0.00361 -0.01961 118 4ZZ 0.00048 0.00105 -0.00213 0.00514 0.01587 119 4XY 0.00400 -0.01017 -0.00492 -0.00719 -0.00629 120 4XZ 0.00528 -0.00713 -0.00088 0.01651 0.00124 121 4YZ -0.00250 0.01086 -0.00541 0.00185 0.00954 122 16 H 1S -0.03763 -0.02220 0.01553 -0.01983 -0.10531 123 2S -0.85377 -0.33849 -0.21227 -0.00640 0.16519 124 17 C 1S 0.03032 -0.04421 0.00893 -0.00418 0.00421 125 2S -0.05249 0.01619 -0.05307 -0.00781 -0.01476 126 2PX -0.08561 -0.14154 0.06784 0.05288 -0.09262 127 2PY -0.12496 0.07156 0.03951 -0.03472 0.03035 128 2PZ 0.00987 0.11937 -0.01755 0.01035 0.07442 129 3S -0.73309 0.99255 0.05966 0.31279 -0.23522 130 3PX -0.20309 -0.64043 0.16100 0.06048 -0.47651 131 3PY -0.43588 0.32739 -0.01442 -0.17262 0.13969 132 3PZ 0.05850 0.36200 -0.00987 -0.06037 0.29357 133 4XX -0.01173 -0.00776 0.00914 0.00200 -0.00485 134 4YY 0.00372 0.00134 -0.01060 -0.00452 0.00436 135 4ZZ 0.00614 -0.00449 -0.00214 0.00370 -0.00355 136 4XY -0.00881 0.02135 -0.00810 0.00188 -0.00545 137 4XZ 0.00467 0.01336 -0.00352 -0.00366 0.00600 138 4YZ 0.00818 -0.01215 -0.00490 0.00163 0.00396 139 18 H 1S -0.03621 0.04024 0.00830 0.01683 -0.02730 140 2S 0.76285 0.22111 -0.15696 -0.05567 0.44616 141 19 O 1S 0.03804 0.00960 0.00774 0.01645 0.00383 142 2S -0.04467 -0.03084 0.00265 -0.01871 0.00346 143 2PX -0.03312 0.09497 0.11274 -0.00955 0.01033 144 2PY -0.13429 -0.08290 -0.08278 -0.07122 -0.03795 145 2PZ -0.05986 -0.06025 -0.08682 0.03363 -0.00423 146 3S -0.54180 -0.07068 -0.16934 -0.23028 -0.14019 147 3PX -0.06041 0.26605 0.22706 -0.03589 0.05934 148 3PY -0.25383 -0.21996 -0.24433 -0.08890 -0.12004 149 3PZ -0.10630 -0.11736 -0.17636 0.03724 0.00273 150 4XX 0.01923 0.00086 -0.00146 0.01311 0.00048 151 4YY 0.01187 -0.00330 0.00154 0.00216 -0.00327 152 4ZZ 0.01468 -0.00447 0.01513 0.00808 0.00992 153 4XY -0.00175 -0.00792 0.00093 0.00165 0.01240 154 4XZ 0.00323 0.01125 0.00539 -0.00519 0.00481 155 4YZ 0.00587 -0.00437 -0.00095 0.00227 -0.00827 156 20 C 1S -0.06732 -0.04069 -0.08930 -0.00003 0.00000 157 2S 0.09635 0.04925 0.10912 0.00004 0.00000 158 2PX 0.04164 0.06591 0.09930 0.00004 0.00001 159 2PY 0.00000 -0.00001 0.00003 -0.08473 0.07987 160 2PZ -0.08334 -0.17487 0.19101 0.00007 -0.00001 161 3S 0.95195 0.53644 1.50988 0.00057 0.00004 162 3PX 0.32001 0.27933 0.49254 0.00019 0.00003 163 3PY 0.00000 0.00001 0.00006 -0.14738 -0.24723 164 3PZ -0.23415 -0.62526 0.29172 0.00010 -0.00004 165 4XX 0.00787 -0.00054 0.00999 0.00000 0.00000 166 4YY -0.01124 -0.01496 -0.01365 0.00000 0.00000 167 4ZZ -0.00283 0.01594 -0.00434 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.01157 -0.00585 169 4XZ 0.01880 0.00925 0.00651 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 -0.00655 -0.00396 171 21 H 1S 0.01892 0.01113 0.05978 0.00002 0.00000 172 2S -0.25160 -0.16263 0.05078 0.00002 0.00001 173 22 H 1S -0.01305 0.07101 -0.05269 -0.00002 0.00001 174 2S -0.26474 0.47301 -1.33286 -0.00049 0.00002 175 23 O 1S 0.03804 0.00960 0.00776 -0.01644 -0.00383 176 2S -0.04467 -0.03084 0.00263 0.01871 -0.00347 177 2PX -0.03312 0.09496 0.11273 0.00963 -0.01031 178 2PY 0.13429 0.08290 0.08284 -0.07115 -0.03794 179 2PZ -0.05986 -0.06024 -0.08679 -0.03369 0.00421 180 3S -0.54180 -0.07070 -0.16950 0.23012 0.14019 181 3PX -0.06042 0.26604 0.22704 0.03606 -0.05930 182 3PY 0.25383 0.21998 0.24440 -0.08870 -0.12001 183 3PZ -0.10630 -0.11734 -0.17633 -0.03736 -0.00276 184 4XX 0.01923 0.00085 -0.00145 -0.01311 -0.00048 185 4YY 0.01187 -0.00330 0.00154 -0.00216 0.00327 186 4ZZ 0.01468 -0.00447 0.01514 -0.00807 -0.00992 187 4XY 0.00175 0.00791 -0.00093 0.00165 0.01241 188 4XZ 0.00323 0.01125 0.00539 0.00519 -0.00481 189 4YZ -0.00587 0.00437 0.00095 0.00227 -0.00827 61 62 63 64 65 V V V V V Eigenvalues -- 0.24675 0.25522 0.28059 0.31709 0.34531 1 1 C 1S 0.03529 -0.01849 -0.05736 0.02212 -0.03970 2 2S -0.02964 0.02135 0.05965 -0.03814 0.02032 3 2PX -0.08043 -0.00079 -0.06839 0.06952 0.20316 4 2PY -0.10930 0.01744 0.09743 -0.03975 0.05519 5 2PZ 0.14305 0.05573 0.04400 0.18151 0.16754 6 3S -0.65544 0.43408 1.17803 -0.31008 1.08171 7 3PX -0.16290 0.06834 -0.77982 0.35877 1.18233 8 3PY -0.50388 0.08983 0.41927 0.05243 0.49750 9 3PZ 0.52284 0.35698 0.33556 0.59414 0.65626 10 4XX 0.01123 0.00332 -0.00214 0.02674 -0.00870 11 4YY -0.00160 0.00659 0.00869 -0.00892 0.00649 12 4ZZ -0.00131 -0.01043 -0.01213 -0.01421 -0.00076 13 4XY 0.00399 -0.01217 0.02430 -0.00901 -0.00384 14 4XZ 0.00439 -0.00343 -0.00790 0.00115 0.02045 15 4YZ -0.00478 -0.02211 -0.00598 0.00277 -0.00412 16 2 C 1S -0.02602 0.05599 -0.04360 0.07629 -0.01899 17 2S 0.05501 -0.08255 0.04228 -0.12022 0.00609 18 2PX 0.01972 0.01364 0.16548 0.09750 -0.20306 19 2PY 0.06233 0.24735 -0.07209 -0.14661 -0.17277 20 2PZ 0.07728 -0.16186 0.13556 -0.18871 -0.08364 21 3S 0.34899 -0.83170 0.88932 -1.11899 0.38133 22 3PX 0.31882 0.12260 0.82794 0.20961 -0.73722 23 3PY 0.02941 1.02232 -0.42585 -0.33111 -0.86172 24 3PZ 0.14880 -0.52005 0.59873 -0.49214 -0.22687 25 4XX -0.00664 -0.00574 0.00263 0.02641 -0.00037 26 4YY -0.00141 0.01993 -0.00769 -0.00535 -0.00981 27 4ZZ 0.00312 -0.01017 -0.00326 -0.01238 0.01031 28 4XY 0.00562 0.00283 0.00664 -0.00051 0.00479 29 4XZ -0.00434 -0.00449 -0.00733 -0.00906 0.00831 30 4YZ -0.00544 -0.00502 0.00097 -0.00060 0.00103 31 3 H 1S 0.02600 -0.04049 -0.02310 -0.01603 0.01067 32 2S 0.04829 -0.72064 0.37977 0.09733 -0.11678 33 4 C 1S -0.02600 -0.05600 0.04360 -0.07629 0.01899 34 2S 0.05497 0.08257 -0.04228 0.12022 -0.00609 35 2PX 0.01972 -0.01362 -0.16548 -0.09749 0.20306 36 2PY -0.06243 0.24733 -0.07207 -0.14662 -0.17277 37 2PZ 0.07722 0.16190 -0.13557 0.18871 0.08362 38 3S 0.34867 0.83178 -0.88939 1.11900 -0.38131 39 3PX 0.31884 -0.12247 -0.82794 -0.20959 0.73721 40 3PY -0.02980 1.02231 -0.42580 -0.33114 -0.86174 41 3PZ 0.14859 0.52015 -0.59876 0.49215 0.22681 42 4XX -0.00664 0.00574 -0.00263 -0.02641 0.00037 43 4YY -0.00141 -0.01993 0.00769 0.00535 0.00981 44 4ZZ 0.00311 0.01017 0.00326 0.01238 -0.01031 45 4XY -0.00562 0.00283 0.00664 -0.00051 0.00479 46 4XZ -0.00434 0.00449 0.00733 0.00907 -0.00831 47 4YZ 0.00544 -0.00502 0.00097 -0.00060 0.00103 48 5 H 1S 0.02599 0.04049 0.02309 0.01603 -0.01067 49 2S 0.04802 0.72067 -0.37976 -0.09731 0.11677 50 6 H 1S -0.01269 0.02914 0.03694 -0.03429 0.03491 51 2S -0.30218 0.01473 0.12472 0.04998 0.12207 52 7 C 1S 0.03106 0.03018 0.03879 0.00851 0.02960 53 2S -0.04248 -0.02788 -0.01560 -0.02221 0.00050 54 2PX 0.03071 0.01880 0.00357 0.04502 -0.09743 55 2PY 0.08717 -0.14406 0.01790 0.10495 0.08572 56 2PZ -0.02821 0.22465 0.13715 0.07951 0.08025 57 3S -0.60812 -0.43753 -0.84574 -0.12756 -0.79719 58 3PX 0.24207 0.08904 -0.00244 0.11838 -0.49257 59 3PY 0.25282 -0.69242 -0.15834 0.40517 0.14893 60 3PZ -0.08386 0.81199 0.80009 0.31184 0.78659 61 4XX 0.00354 -0.00793 -0.00656 0.00178 -0.00485 62 4YY 0.00364 0.01158 0.00085 -0.00651 -0.00389 63 4ZZ -0.00264 0.00085 0.01142 0.00293 0.01195 64 4XY 0.01386 -0.00155 0.00397 -0.00293 -0.00206 65 4XZ -0.00855 0.00484 0.00400 -0.00161 -0.02359 66 4YZ 0.00966 -0.00645 -0.00545 0.00146 -0.00123 67 8 H 1S 0.05358 -0.03818 -0.03955 0.02262 0.03954 68 2S 0.61597 -0.46179 -0.14882 0.23860 -0.30477 69 9 H 1S -0.06375 -0.02295 0.01604 -0.01004 -0.06528 70 2S 0.10029 -0.70575 -0.09865 -0.13119 0.28709 71 10 C 1S 0.03107 -0.03017 -0.03879 -0.00851 -0.02960 72 2S -0.04249 0.02787 0.01560 0.02221 -0.00050 73 2PX 0.03073 -0.01878 -0.00358 -0.04502 0.09743 74 2PY -0.08710 -0.14408 0.01791 0.10495 0.08573 75 2PZ -0.02813 -0.22467 -0.13715 -0.07950 -0.08024 76 3S -0.60825 0.43730 0.84575 0.12759 0.79722 77 3PX 0.24218 -0.08892 0.00244 -0.11839 0.49257 78 3PY -0.25253 -0.69246 -0.15828 0.40519 0.14901 79 3PZ -0.08360 -0.81209 -0.80011 -0.31183 -0.78659 80 4XX 0.00354 0.00794 0.00656 -0.00178 0.00485 81 4YY 0.00364 -0.01158 -0.00085 0.00651 0.00389 82 4ZZ -0.00265 -0.00085 -0.01142 -0.00293 -0.01195 83 4XY -0.01385 -0.00155 0.00397 -0.00293 -0.00206 84 4XZ -0.00855 -0.00485 -0.00400 0.00161 0.02359 85 4YZ -0.00966 -0.00646 -0.00545 0.00146 -0.00123 86 11 H 1S 0.05357 0.03820 0.03955 -0.02262 -0.03954 87 2S 0.61587 0.46205 0.14881 -0.23861 0.30477 88 12 H 1S -0.06376 0.02292 -0.01604 0.01005 0.06528 89 2S 0.09995 0.70578 0.09865 0.13118 -0.28709 90 13 C 1S -0.02183 -0.00545 -0.04919 0.02140 0.00739 91 2S -0.02005 0.01931 0.07038 0.01362 -0.02072 92 2PX -0.10435 -0.00859 -0.12046 -0.10914 0.10783 93 2PY -0.02129 -0.00269 0.06022 -0.10095 0.11859 94 2PZ 0.01711 0.01945 0.04243 -0.09363 -0.14202 95 3S 0.54071 0.06700 1.36035 -1.10426 0.12479 96 3PX -0.43544 -0.03442 -0.46212 -0.24717 0.81727 97 3PY -0.15741 0.09759 1.03911 -0.93183 0.86340 98 3PZ 0.15433 -0.05794 0.21889 -0.23386 -0.75604 99 4XX -0.01805 0.00345 0.01221 -0.02007 0.00114 100 4YY -0.00102 0.00133 -0.00652 0.01261 -0.01195 101 4ZZ 0.00696 -0.00291 -0.00308 0.01003 0.00638 102 4XY -0.01639 -0.00176 0.00353 0.00316 -0.00599 103 4XZ 0.00886 -0.00168 -0.01576 -0.00057 -0.01115 104 4YZ 0.00094 -0.00299 -0.00077 0.00080 0.00240 105 14 H 1S 0.00796 0.01028 0.04895 -0.03231 0.05281 106 2S 0.18584 0.03765 0.56793 -0.06989 -0.32756 107 15 C 1S 0.03529 0.01850 0.05736 -0.02212 0.03970 108 2S -0.02964 -0.02137 -0.05964 0.03814 -0.02032 109 2PX -0.08043 0.00076 0.06839 -0.06952 -0.20315 110 2PY 0.10928 0.01749 0.09743 -0.03973 0.05519 111 2PZ 0.14307 -0.05568 -0.04399 -0.18152 -0.16755 112 3S -0.65535 -0.43432 -1.17800 0.31005 -1.08170 113 3PX -0.16290 -0.06845 0.77978 -0.35876 -1.18231 114 3PY 0.50381 0.09007 0.41930 0.05250 0.49751 115 3PZ 0.52300 -0.35679 -0.33554 -0.59415 -0.65626 116 4XX 0.01123 -0.00331 0.00214 -0.02674 0.00870 117 4YY -0.00160 -0.00659 -0.00869 0.00892 -0.00649 118 4ZZ -0.00131 0.01042 0.01213 0.01421 0.00076 119 4XY -0.00399 -0.01217 0.02430 -0.00901 -0.00383 120 4XZ 0.00439 0.00343 0.00790 -0.00115 -0.02045 121 4YZ 0.00479 -0.02211 -0.00598 0.00277 -0.00412 122 16 H 1S -0.01268 -0.02915 -0.03694 0.03430 -0.03491 123 2S -0.30216 -0.01488 -0.12472 -0.05000 -0.12207 124 17 C 1S -0.02183 0.00544 0.04919 -0.02140 -0.00739 125 2S -0.02004 -0.01932 -0.07038 -0.01362 0.02072 126 2PX -0.10435 0.00855 0.12047 0.10914 -0.10783 127 2PY 0.02129 -0.00268 0.06023 -0.10096 0.11858 128 2PZ 0.01712 -0.01944 -0.04242 0.09362 0.14203 129 3S 0.54075 -0.06677 -1.36033 1.10425 -0.12483 130 3PX -0.43547 0.03424 0.46212 0.24718 -0.81726 131 3PY 0.15736 0.09765 1.03914 -0.93184 0.86332 132 3PZ 0.15433 0.05802 -0.21880 0.23379 0.75609 133 4XX -0.01805 -0.00346 -0.01221 0.02007 -0.00114 134 4YY -0.00102 -0.00133 0.00652 -0.01261 0.01195 135 4ZZ 0.00696 0.00291 0.00308 -0.01003 -0.00638 136 4XY 0.01639 -0.00175 0.00353 0.00316 -0.00599 137 4XZ 0.00886 0.00168 0.01576 0.00057 0.01115 138 4YZ -0.00094 -0.00299 -0.00077 0.00080 0.00241 139 18 H 1S 0.00796 -0.01028 -0.04895 0.03231 -0.05281 140 2S 0.18585 -0.03757 -0.56794 0.06990 0.32756 141 19 O 1S -0.03297 0.02330 -0.00069 0.01552 -0.01213 142 2S 0.02138 -0.01415 -0.00774 -0.04116 0.03104 143 2PX -0.14233 0.01052 -0.05944 -0.26689 0.09601 144 2PY 0.17441 -0.08653 0.04796 0.02858 -0.01329 145 2PZ -0.05302 -0.00269 0.09315 0.12711 -0.04365 146 3S 0.58619 -0.43300 0.05470 -0.13892 0.22385 147 3PX -0.18645 -0.01440 -0.14501 -0.51054 0.11750 148 3PY 0.37460 -0.22122 0.10322 0.09585 0.09857 149 3PZ -0.06397 -0.08375 0.23805 0.24160 -0.12289 150 4XX -0.00948 0.01837 -0.00935 0.01048 0.00610 151 4YY -0.01743 0.00318 0.00433 -0.00120 0.00869 152 4ZZ -0.02094 0.01186 -0.00210 -0.00697 -0.00532 153 4XY 0.00759 0.01085 -0.01169 -0.00560 -0.00974 154 4XZ -0.01153 -0.00001 0.00032 0.00076 -0.00959 155 4YZ 0.00209 -0.00664 0.00694 0.00352 0.01420 156 20 C 1S 0.04580 0.00001 0.00000 0.00000 0.00000 157 2S -0.07338 -0.00001 0.00000 0.00000 0.00000 158 2PX -0.05118 -0.00001 0.00000 0.00000 0.00000 159 2PY 0.00001 -0.04768 0.02375 0.17810 -0.18023 160 2PZ 0.32035 0.00007 0.00000 -0.00001 -0.00001 161 3S -0.50047 -0.00005 0.00001 -0.00001 0.00000 162 3PX -0.22127 -0.00001 -0.00002 -0.00001 0.00000 163 3PY 0.00009 -0.46219 0.50958 0.75085 0.01891 164 3PZ 1.04621 0.00021 -0.00001 -0.00002 0.00000 165 4XX -0.00428 0.00000 0.00000 0.00000 0.00000 166 4YY 0.01721 0.00000 0.00000 0.00000 0.00000 167 4ZZ -0.01703 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.01044 -0.00488 -0.00245 0.01077 169 4XZ -0.01696 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 -0.00402 0.00407 0.01763 -0.00893 171 21 H 1S -0.01468 0.00000 0.00000 0.00000 0.00000 172 2S 0.41767 0.00009 -0.00002 -0.00001 -0.00001 173 22 H 1S -0.08533 -0.00002 0.00000 0.00000 0.00000 174 2S -1.01239 -0.00024 0.00001 0.00003 0.00000 175 23 O 1S -0.03296 -0.02332 0.00069 -0.01552 0.01213 176 2S 0.02137 0.01416 0.00774 0.04115 -0.03103 177 2PX -0.14232 -0.01056 0.05945 0.26689 -0.09602 178 2PY -0.17438 -0.08659 0.04796 0.02859 -0.01330 179 2PZ -0.05303 0.00267 -0.09315 -0.12710 0.04365 180 3S 0.58603 0.43321 -0.05467 0.13891 -0.22387 181 3PX -0.18643 0.01435 0.14504 0.51054 -0.11751 182 3PY -0.37452 -0.22135 0.10323 0.09588 0.09857 183 3PZ -0.06402 0.08371 -0.23805 -0.24158 0.12289 184 4XX -0.00947 -0.01838 0.00935 -0.01048 -0.00610 185 4YY -0.01743 -0.00319 -0.00433 0.00120 -0.00869 186 4ZZ -0.02093 -0.01187 0.00210 0.00697 0.00532 187 4XY -0.00760 0.01084 -0.01169 -0.00560 -0.00974 188 4XZ -0.01153 0.00001 -0.00032 -0.00076 0.00959 189 4YZ -0.00208 -0.00664 0.00694 0.00352 0.01420 66 67 68 69 70 V V V V V Eigenvalues -- 0.39842 0.42239 0.48768 0.50029 0.51624 1 1 C 1S 0.05068 -0.07512 0.01198 0.00879 0.00977 2 2S -0.02138 0.05445 -0.01886 -0.02484 0.03049 3 2PX -0.12379 -0.15058 0.08418 0.11205 -0.00901 4 2PY -0.07556 0.10561 0.05871 0.00390 0.02753 5 2PZ 0.23937 0.08267 -0.07497 -0.10412 0.22277 6 3S -1.66889 1.84449 -0.02002 -0.08954 -0.32278 7 3PX -0.83520 -0.32959 -0.22225 -0.06512 -0.02090 8 3PY -0.90784 1.38704 -0.24306 -0.21463 -0.29058 9 3PZ 1.23812 0.18407 0.14442 0.23567 -0.35986 10 4XX 0.01078 -0.00232 0.03124 0.00890 -0.02291 11 4YY -0.00388 -0.00399 -0.01443 0.02703 0.02532 12 4ZZ -0.00899 0.01005 -0.00728 -0.04021 0.00852 13 4XY 0.01004 -0.00990 0.02191 0.01734 0.02889 14 4XZ -0.00434 -0.00929 0.00431 -0.02373 -0.02946 15 4YZ -0.01420 0.01224 -0.02463 -0.02226 0.02641 16 2 C 1S -0.01982 -0.05643 -0.01435 0.00804 -0.00134 17 2S 0.07944 0.09751 0.06826 -0.07888 -0.05551 18 2PX -0.23075 -0.04627 -0.05751 -0.10254 -0.21015 19 2PY -0.00838 -0.02652 0.04490 0.11903 -0.21651 20 2PZ 0.08617 0.17068 0.18809 -0.08147 -0.16528 21 3S -0.15424 1.19006 -0.09570 0.08666 0.17374 22 3PX -1.22994 0.40385 0.11652 0.33927 0.29329 23 3PY 0.13716 -0.28980 -0.09254 -0.10912 0.25672 24 3PZ 0.25387 0.65436 -0.22354 -0.07875 0.35449 25 4XX 0.01112 -0.00172 -0.00547 -0.01113 -0.02952 26 4YY -0.00184 -0.00109 0.01476 -0.04201 0.03384 27 4ZZ -0.00566 0.00515 -0.02131 0.04143 -0.01719 28 4XY -0.00017 0.00363 0.00843 -0.00556 -0.00363 29 4XZ 0.00916 -0.00725 0.00494 -0.00130 -0.01016 30 4YZ -0.00538 -0.00106 0.01928 -0.02073 -0.02661 31 3 H 1S -0.02964 -0.01294 -0.11559 0.11670 0.05264 32 2S 0.11659 0.23693 0.03929 -0.20475 0.06949 33 4 C 1S 0.01982 0.05643 -0.01435 0.00804 -0.00134 34 2S -0.07943 -0.09751 0.06827 -0.07887 -0.05551 35 2PX 0.23074 0.04627 -0.05751 -0.10254 -0.21016 36 2PY -0.00837 -0.02651 -0.04490 -0.11902 0.21653 37 2PZ -0.08617 -0.17068 0.18810 -0.08147 -0.16527 38 3S 0.15424 -1.19009 -0.09569 0.08666 0.17369 39 3PX 1.22991 -0.40385 0.11649 0.33929 0.29331 40 3PY 0.13718 -0.28976 0.09255 0.10913 -0.25676 41 3PZ -0.25388 -0.65439 -0.22354 -0.07876 0.35446 42 4XX -0.01112 0.00172 -0.00547 -0.01113 -0.02952 43 4YY 0.00184 0.00109 0.01476 -0.04202 0.03384 44 4ZZ 0.00566 -0.00515 -0.02131 0.04143 -0.01719 45 4XY -0.00017 0.00362 -0.00843 0.00556 0.00363 46 4XZ -0.00916 0.00725 0.00494 -0.00129 -0.01016 47 4YZ -0.00539 -0.00107 -0.01928 0.02072 0.02661 48 5 H 1S 0.02963 0.01295 -0.11559 0.11669 0.05265 49 2S -0.11658 -0.23693 0.03930 -0.20475 0.06949 50 6 H 1S -0.01622 -0.05851 -0.04481 0.12458 0.09109 51 2S -0.22470 0.40553 -0.02329 -0.13419 -0.14030 52 7 C 1S -0.00753 0.03446 -0.00398 -0.00240 -0.00179 53 2S -0.03198 0.01902 0.02477 -0.11131 -0.06883 54 2PX 0.00550 0.03741 -0.21529 0.15447 -0.07653 55 2PY 0.13877 -0.01002 0.15910 -0.00002 -0.33044 56 2PZ 0.16079 0.01423 0.09208 0.23375 -0.02517 57 3S 0.37278 -1.16546 0.04804 0.11846 0.14782 58 3PX 0.11495 0.10429 0.24479 -0.17421 0.17058 59 3PY 0.86445 -0.35842 -0.18045 0.03515 0.43728 60 3PZ 0.22531 1.03861 -0.14669 -0.29217 -0.05491 61 4XX 0.00092 -0.02097 -0.00442 0.01209 0.01607 62 4YY -0.00647 0.00079 0.03334 -0.01758 -0.06893 63 4ZZ 0.00327 0.02241 -0.02076 -0.02879 0.03774 64 4XY 0.00253 -0.00010 0.02751 -0.02426 0.01514 65 4XZ 0.00622 0.00953 -0.03352 0.03967 -0.00047 66 4YZ 0.00477 -0.00058 0.00398 -0.01239 0.01385 67 8 H 1S -0.01944 -0.06480 0.08871 -0.08746 0.07742 68 2S 0.04283 0.04384 -0.04459 -0.01249 0.02632 69 9 H 1S 0.01873 -0.01682 -0.15996 0.19346 0.01180 70 2S -0.06370 -0.25500 0.09470 -0.07721 -0.04812 71 10 C 1S 0.00753 -0.03446 -0.00398 -0.00239 -0.00179 72 2S 0.03198 -0.01902 0.02477 -0.11131 -0.06884 73 2PX -0.00550 -0.03741 -0.21529 0.15448 -0.07653 74 2PY 0.13879 -0.01002 -0.15911 0.00001 0.33043 75 2PZ -0.16079 -0.01423 0.09207 0.23374 -0.02514 76 3S -0.37278 1.16547 0.04803 0.11843 0.14784 77 3PX -0.11496 -0.10429 0.24479 -0.17421 0.17058 78 3PY 0.86446 -0.35834 0.18046 -0.03510 -0.43728 79 3PZ -0.22525 -1.03864 -0.14664 -0.29215 -0.05497 80 4XX -0.00092 0.02097 -0.00442 0.01209 0.01607 81 4YY 0.00647 -0.00079 0.03334 -0.01758 -0.06893 82 4ZZ -0.00326 -0.02241 -0.02076 -0.02879 0.03774 83 4XY 0.00253 -0.00009 -0.02750 0.02426 -0.01514 84 4XZ -0.00622 -0.00953 -0.03352 0.03968 -0.00047 85 4YZ 0.00477 -0.00058 -0.00397 0.01239 -0.01386 86 11 H 1S 0.01945 0.06480 0.08870 -0.08746 0.07743 87 2S -0.04283 -0.04385 -0.04460 -0.01250 0.02633 88 12 H 1S -0.01873 0.01682 -0.15996 0.19346 0.01180 89 2S 0.06370 0.25501 0.09470 -0.07721 -0.04811 90 13 C 1S -0.04684 0.08301 -0.01014 -0.00125 -0.00844 91 2S 0.01715 -0.00267 -0.28196 -0.02249 -0.14058 92 2PX -0.18857 0.08245 -0.15675 -0.08793 -0.09195 93 2PY -0.05250 -0.19141 -0.30722 -0.24114 -0.17223 94 2PZ 0.09125 0.00106 0.01663 0.15625 -0.03276 95 3S 1.21061 -3.57748 0.26464 -0.03916 0.10724 96 3PX -1.57055 0.79664 0.14425 0.12082 0.09475 97 3PY -0.38859 -2.68742 0.51522 0.39431 0.28374 98 3PZ 0.65259 -0.39400 -0.04414 -0.15953 0.08879 99 4XX -0.01022 -0.00732 -0.00398 0.03556 -0.00382 100 4YY -0.00589 0.02094 -0.06641 -0.02736 -0.03533 101 4ZZ 0.00913 -0.00834 0.01635 0.00757 0.01360 102 4XY 0.00359 -0.00826 0.01751 -0.00487 -0.00836 103 4XZ 0.00942 0.00442 0.00830 -0.01388 0.00521 104 4YZ -0.00510 0.00359 -0.01883 0.00485 0.01247 105 14 H 1S -0.09179 0.04106 -0.14643 0.01489 -0.03635 106 2S 0.61784 -0.89279 0.07193 -0.02158 -0.00290 107 15 C 1S -0.05068 0.07512 0.01198 0.00879 0.00977 108 2S 0.02138 -0.05445 -0.01886 -0.02483 0.03048 109 2PX 0.12379 0.15058 0.08418 0.11207 -0.00902 110 2PY -0.07555 0.10561 -0.05871 -0.00390 -0.02754 111 2PZ -0.23937 -0.08266 -0.07497 -0.10413 0.22276 112 3S 1.66890 -1.84448 -0.02001 -0.08948 -0.32281 113 3PX 0.83522 0.32955 -0.22225 -0.06512 -0.02089 114 3PY -0.90775 1.38705 0.24303 0.21458 0.29062 115 3PZ -1.23820 -0.18396 0.14445 0.23567 -0.35984 116 4XX -0.01078 0.00232 0.03124 0.00890 -0.02291 117 4YY 0.00388 0.00399 -0.01443 0.02703 0.02532 118 4ZZ 0.00899 -0.01005 -0.00728 -0.04020 0.00852 119 4XY 0.01004 -0.00990 -0.02191 -0.01734 -0.02889 120 4XZ 0.00435 0.00929 0.00430 -0.02374 -0.02946 121 4YZ -0.01420 0.01224 0.02463 0.02227 -0.02641 122 16 H 1S 0.01622 0.05851 -0.04481 0.12458 0.09109 123 2S 0.22471 -0.40552 -0.02328 -0.13418 -0.14031 124 17 C 1S 0.04684 -0.08301 -0.01014 -0.00125 -0.00844 125 2S -0.01715 0.00266 -0.28195 -0.02249 -0.14058 126 2PX 0.18857 -0.08244 -0.15676 -0.08792 -0.09196 127 2PY -0.05249 -0.19140 0.30722 0.24113 0.17223 128 2PZ -0.09126 -0.00107 0.01665 0.15626 -0.03275 129 3S -1.21062 3.57749 0.26459 -0.03924 0.10728 130 3PX 1.57056 -0.79659 0.14427 0.12087 0.09474 131 3PY -0.38852 -2.68747 -0.51518 -0.39427 -0.28378 132 3PZ -0.65262 0.39379 -0.04418 -0.15958 0.08877 133 4XX 0.01022 0.00733 -0.00398 0.03556 -0.00382 134 4YY 0.00589 -0.02094 -0.06642 -0.02736 -0.03533 135 4ZZ -0.00913 0.00834 0.01635 0.00757 0.01360 136 4XY 0.00359 -0.00826 -0.01751 0.00488 0.00836 137 4XZ -0.00942 -0.00443 0.00830 -0.01388 0.00521 138 4YZ -0.00510 0.00359 0.01883 -0.00485 -0.01248 139 18 H 1S 0.09179 -0.04107 -0.14643 0.01490 -0.03635 140 2S -0.61784 0.89279 0.07192 -0.02161 -0.00289 141 19 O 1S -0.02381 -0.01310 0.00675 -0.00316 -0.00661 142 2S 0.00395 0.03887 -0.11540 0.05265 -0.03879 143 2PX 0.09535 0.12808 -0.03186 -0.09553 -0.03321 144 2PY 0.02095 -0.01193 -0.02860 0.09908 -0.07183 145 2PZ -0.14306 -0.01432 0.05589 -0.06589 -0.07355 146 3S 0.52592 0.14395 0.27649 -0.19748 0.37960 147 3PX 0.35684 0.17120 0.09605 0.03076 -0.06954 148 3PY 0.02589 0.04257 0.01708 -0.15048 0.24531 149 3PZ -0.25656 0.02521 0.03389 -0.07555 -0.08961 150 4XX -0.01091 -0.01168 -0.01347 0.03633 -0.02177 151 4YY -0.01351 0.00918 -0.01973 -0.03947 0.03414 152 4ZZ -0.02092 0.00883 -0.04222 0.02622 -0.03443 153 4XY -0.00809 -0.01131 -0.00631 0.01514 -0.00432 154 4XZ 0.00642 -0.00545 -0.01102 0.01557 -0.02656 155 4YZ -0.00343 0.01068 -0.00331 -0.01444 0.01750 156 20 C 1S 0.00000 0.00000 -0.00616 0.01207 -0.00769 157 2S 0.00001 -0.00001 0.06349 -0.29048 0.20418 158 2PX 0.00001 -0.00001 0.23121 -0.40617 0.09844 159 2PY -0.09006 -0.16486 -0.00002 0.00001 0.00002 160 2PZ 0.00000 0.00000 -0.00479 0.09112 -0.32858 161 3S -0.00003 0.00002 -0.17529 0.63451 -0.51725 162 3PX -0.00001 0.00000 -0.34234 0.84461 -0.22013 163 3PY -0.30786 0.06209 0.00003 -0.00001 -0.00004 164 3PZ 0.00001 -0.00001 -0.22031 -0.13966 0.78522 165 4XX 0.00000 0.00000 -0.03456 0.00425 0.02699 166 4YY 0.00000 0.00000 0.00360 0.02269 -0.02367 167 4ZZ 0.00000 0.00000 0.02434 -0.02319 -0.02052 168 4XY 0.00379 0.00085 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 -0.00707 0.01493 -0.00135 170 4YZ 0.00346 -0.01528 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 -0.13159 0.11519 0.04265 172 2S 0.00001 -0.00001 -0.00475 0.15887 0.06796 173 22 H 1S 0.00000 0.00000 0.10118 -0.03228 -0.11921 174 2S 0.00000 0.00000 0.21362 -0.14328 -0.16198 175 23 O 1S 0.02381 0.01310 0.00675 -0.00316 -0.00661 176 2S -0.00395 -0.03887 -0.11540 0.05266 -0.03879 177 2PX -0.09535 -0.12808 -0.03186 -0.09552 -0.03321 178 2PY 0.02094 -0.01194 0.02859 -0.09908 0.07184 179 2PZ 0.14306 0.01432 0.05589 -0.06589 -0.07356 180 3S -0.52592 -0.14394 0.27648 -0.19748 0.37961 181 3PX -0.35686 -0.17119 0.09607 0.03074 -0.06954 182 3PY 0.02587 0.04257 -0.01708 0.15048 -0.24531 183 3PZ 0.25656 -0.02522 0.03389 -0.07554 -0.08961 184 4XX 0.01091 0.01168 -0.01347 0.03634 -0.02177 185 4YY 0.01351 -0.00918 -0.01974 -0.03947 0.03414 186 4ZZ 0.02092 -0.00883 -0.04222 0.02622 -0.03443 187 4XY -0.00809 -0.01131 0.00631 -0.01513 0.00432 188 4XZ -0.00642 0.00545 -0.01102 0.01557 -0.02656 189 4YZ -0.00343 0.01068 0.00331 0.01444 -0.01750 71 72 73 74 75 V V V V V Eigenvalues -- 0.53863 0.55204 0.55505 0.56420 0.59579 1 1 C 1S -0.00650 0.01646 0.00412 -0.01189 0.02432 2 2S 0.00213 -0.05670 -0.09278 0.14375 -0.20782 3 2PX 0.07069 -0.02617 0.22688 -0.24791 0.11340 4 2PY -0.12025 -0.08483 -0.09246 0.17826 -0.18738 5 2PZ -0.15630 -0.06754 0.10145 -0.02897 -0.07469 6 3S 0.14654 -0.16570 0.47915 -0.42875 0.53653 7 3PX 0.02626 -0.08341 -0.21103 0.45530 -0.23004 8 3PY 0.30730 -0.09677 0.42113 -0.35720 0.27441 9 3PZ 0.05626 -0.03137 -0.13151 0.17262 0.23676 10 4XX 0.00332 -0.00343 0.00473 0.01817 -0.03086 11 4YY 0.02169 0.00616 -0.04426 -0.02130 0.04678 12 4ZZ -0.02702 -0.00072 0.03848 0.01257 -0.01509 13 4XY 0.00578 -0.01084 0.03226 -0.00751 -0.00203 14 4XZ -0.01474 -0.00031 -0.02207 -0.00972 0.02147 15 4YZ -0.02249 -0.00020 0.01462 0.00961 0.01756 16 2 C 1S -0.00124 0.02893 -0.00154 -0.00658 -0.01864 17 2S -0.06117 -0.10599 0.05509 0.00134 0.17374 18 2PX 0.11822 -0.00894 0.03973 -0.32171 -0.11750 19 2PY -0.07815 0.23202 -0.25298 0.13546 0.26534 20 2PZ -0.09884 -0.05480 -0.02192 -0.02854 0.20443 21 3S 0.02844 -0.15547 -0.06651 0.18013 -0.41686 22 3PX -0.26446 0.29766 -0.11403 0.46562 0.02139 23 3PY 0.00971 -0.05782 0.45243 -0.21082 -0.29768 24 3PZ 0.26655 -0.04634 -0.03197 0.09011 -0.27940 25 4XX -0.01741 -0.00411 -0.00918 0.00917 -0.00357 26 4YY 0.00718 0.01617 0.06031 -0.02087 -0.00121 27 4ZZ -0.00437 -0.00574 -0.03633 0.00121 -0.00225 28 4XY -0.02690 0.01646 -0.00671 0.04954 -0.02218 29 4XZ 0.00744 -0.01008 -0.04507 0.02925 -0.00923 30 4YZ -0.01377 -0.00815 -0.00125 0.03003 -0.01184 31 3 H 1S 0.12425 0.03044 -0.09402 -0.09977 -0.04256 32 2S 0.14486 -0.03773 -0.02074 0.08253 -0.01078 33 4 C 1S -0.00124 -0.02893 -0.00153 -0.00659 -0.01863 34 2S -0.06116 0.10600 0.05505 0.00138 0.17372 35 2PX 0.11820 0.00898 0.03973 -0.32174 -0.11791 36 2PY 0.07816 0.23212 0.25290 -0.13541 -0.26556 37 2PZ -0.09885 0.05479 -0.02191 -0.02851 0.20444 38 3S 0.02843 0.15542 -0.06651 0.18003 -0.41655 39 3PX -0.26443 -0.29773 -0.11394 0.46565 0.02254 40 3PY -0.00971 -0.05800 -0.45240 0.21076 0.29814 41 3PZ 0.26656 0.04633 -0.03199 0.09005 -0.27933 42 4XX -0.01741 0.00411 -0.00918 0.00917 -0.00360 43 4YY 0.00718 -0.01615 0.06032 -0.02087 -0.00119 44 4ZZ -0.00437 0.00573 -0.03634 0.00120 -0.00226 45 4XY 0.02690 0.01646 0.00671 -0.04954 0.02217 46 4XZ 0.00744 0.01006 -0.04508 0.02925 -0.00920 47 4YZ 0.01377 -0.00814 0.00126 -0.03003 0.01184 48 5 H 1S 0.12426 -0.03044 -0.09401 -0.09977 -0.04255 49 2S 0.14487 0.03770 -0.02074 0.08252 -0.01064 50 6 H 1S 0.05226 0.02802 -0.12950 -0.13080 0.27313 51 2S 0.00722 -0.09919 0.23933 -0.00978 -0.07325 52 7 C 1S 0.00826 -0.00624 -0.00350 0.00114 -0.00619 53 2S 0.02071 0.02026 0.10307 -0.02397 0.07304 54 2PX 0.04487 0.05213 0.03599 0.09342 -0.05490 55 2PY 0.28555 0.06171 0.08732 0.07843 -0.16331 56 2PZ 0.03601 -0.10481 -0.33374 0.01870 -0.21060 57 3S 0.01377 -0.02802 -0.09603 0.05701 -0.41458 58 3PX -0.03172 0.11732 -0.02668 -0.13267 0.08288 59 3PY -0.44017 -0.02398 -0.18150 -0.01653 0.25208 60 3PZ -0.02742 -0.10447 0.45383 -0.09434 0.25248 61 4XX -0.01220 0.01228 -0.03433 -0.02178 0.01194 62 4YY 0.05212 -0.00632 0.03792 0.00529 -0.01436 63 4ZZ -0.02431 -0.01221 0.01199 0.01212 -0.00972 64 4XY -0.00524 0.00234 -0.01746 -0.02177 0.00669 65 4XZ 0.02144 -0.00495 0.02300 0.02304 -0.01218 66 4YZ -0.02843 -0.00083 0.00746 0.01813 -0.05309 67 8 H 1S -0.04383 0.05568 -0.19530 -0.10943 0.11281 68 2S 0.06303 0.19491 0.05494 0.13520 0.00442 69 9 H 1S 0.07135 -0.01543 0.01355 0.04122 0.05480 70 2S -0.05142 -0.01597 -0.04875 -0.01258 0.01868 71 10 C 1S 0.00826 0.00624 -0.00350 0.00114 -0.00620 72 2S 0.02070 -0.02023 0.10308 -0.02397 0.07309 73 2PX 0.04487 -0.05213 0.03601 0.09341 -0.05489 74 2PY -0.28555 0.06171 -0.08731 -0.07843 0.16331 75 2PZ 0.03600 0.10471 -0.33378 0.01871 -0.21056 76 3S 0.01380 0.02798 -0.09605 0.05700 -0.41465 77 3PX -0.03175 -0.11730 -0.02665 -0.13270 0.08275 78 3PY 0.44016 -0.02398 0.18147 0.01655 -0.25205 79 3PZ -0.02743 0.10462 0.45383 -0.09435 0.25227 80 4XX -0.01220 -0.01229 -0.03433 -0.02178 0.01196 81 4YY 0.05211 0.00633 0.03792 0.00529 -0.01437 82 4ZZ -0.02431 0.01221 0.01199 0.01212 -0.00973 83 4XY 0.00524 0.00235 0.01746 0.02177 -0.00668 84 4XZ 0.02143 0.00495 0.02300 0.02304 -0.01218 85 4YZ 0.02844 -0.00083 -0.00745 -0.01813 0.05309 86 11 H 1S -0.04382 -0.05572 -0.19529 -0.10944 0.11278 87 2S 0.06302 -0.19491 0.05500 0.13517 0.00432 88 12 H 1S 0.07134 0.01544 0.01355 0.04122 0.05486 89 2S -0.05141 0.01595 -0.04876 -0.01258 0.01880 90 13 C 1S 0.00251 -0.01504 -0.00706 0.00123 0.00712 91 2S 0.25012 -0.01179 0.15982 -0.15549 0.04259 92 2PX -0.04638 -0.01901 0.00856 0.16564 0.18898 93 2PY -0.04793 0.00057 -0.09134 0.08787 -0.03717 94 2PZ 0.00578 -0.01436 0.35816 0.32808 0.23727 95 3S -0.44368 0.42927 -0.33139 0.23712 -0.07784 96 3PX 0.06006 -0.25536 0.11754 -0.07546 -0.21817 97 3PY 0.11972 0.21881 0.16129 -0.14621 0.03161 98 3PZ -0.05220 0.15580 -0.31351 -0.32958 -0.20206 99 4XX 0.03087 -0.00635 0.00647 -0.01649 0.01642 100 4YY 0.02638 -0.00027 0.01138 -0.01045 0.00100 101 4ZZ -0.00540 -0.00249 -0.00080 -0.00439 0.00147 102 4XY -0.01190 0.00196 0.02994 0.03257 -0.04226 103 4XZ -0.02601 0.00767 -0.00215 0.03197 -0.01969 104 4YZ 0.00141 0.00047 0.01645 0.00828 0.04365 105 14 H 1S 0.13866 -0.02515 -0.03385 -0.20370 0.26460 106 2S 0.00816 0.18049 0.04555 -0.01305 -0.11796 107 15 C 1S -0.00650 -0.01646 0.00412 -0.01189 0.02433 108 2S 0.00212 0.05666 -0.09280 0.14376 -0.20788 109 2PX 0.07069 0.02629 0.22687 -0.24790 0.11365 110 2PY 0.12026 -0.08479 0.09249 -0.17828 0.18746 111 2PZ -0.15628 0.06759 0.10144 -0.02900 -0.07474 112 3S 0.14653 0.16588 0.47912 -0.42877 0.53679 113 3PX 0.02630 0.08325 -0.21106 0.45534 -0.23039 114 3PY -0.30730 -0.09691 -0.42111 0.35721 -0.27460 115 3PZ 0.05623 0.03128 -0.13154 0.17266 0.23662 116 4XX 0.00332 0.00342 0.00473 0.01817 -0.03084 117 4YY 0.02168 -0.00617 -0.04425 -0.02130 0.04677 118 4ZZ -0.02702 0.00073 0.03848 0.01257 -0.01510 119 4XY -0.00578 -0.01085 -0.03225 0.00751 0.00205 120 4XZ -0.01474 0.00030 -0.02207 -0.00972 0.02148 121 4YZ 0.02250 -0.00021 -0.01463 -0.00962 -0.01754 122 16 H 1S 0.05225 -0.02804 -0.12949 -0.13081 0.27312 123 2S 0.00722 0.09924 0.23930 -0.00976 -0.07320 124 17 C 1S 0.00250 0.01503 -0.00707 0.00123 0.00714 125 2S 0.25011 0.01185 0.15982 -0.15549 0.04257 126 2PX -0.04638 0.01900 0.00856 0.16563 0.18898 127 2PY 0.04793 0.00059 0.09131 -0.08788 0.03733 128 2PZ 0.00579 0.01442 0.35817 0.32805 0.23719 129 3S -0.44366 -0.42937 -0.33128 0.23710 -0.07774 130 3PX 0.06005 0.25538 0.11746 -0.07545 -0.21843 131 3PY -0.11974 0.21878 -0.16131 0.14622 -0.03181 132 3PZ -0.05223 -0.15582 -0.31347 -0.32956 -0.20192 133 4XX 0.03087 0.00635 0.00647 -0.01649 0.01642 134 4YY 0.02638 0.00027 0.01138 -0.01045 0.00105 135 4ZZ -0.00540 0.00249 -0.00080 -0.00439 0.00145 136 4XY 0.01190 0.00195 -0.02994 -0.03257 0.04226 137 4XZ -0.02601 -0.00768 -0.00215 0.03197 -0.01971 138 4YZ -0.00140 0.00046 -0.01645 -0.00828 -0.04365 139 18 H 1S 0.13866 0.02517 -0.03386 -0.20369 0.26470 140 2S 0.00816 -0.18048 0.04560 -0.01306 -0.11782 141 19 O 1S -0.00634 0.00757 -0.00011 0.00099 0.01186 142 2S -0.09630 -0.10961 0.01828 -0.13010 -0.06110 143 2PX 0.03427 0.01162 -0.00694 -0.08247 -0.02228 144 2PY -0.09169 -0.23160 0.12356 -0.15267 -0.10394 145 2PZ -0.12593 -0.04968 0.01025 -0.05656 0.06150 146 3S 0.55210 0.48970 -0.15827 0.52454 0.16398 147 3PX -0.06806 -0.23016 -0.04160 0.05172 0.04441 148 3PY 0.27931 0.10728 0.01126 0.13406 0.01071 149 3PZ -0.00942 0.20493 0.02897 -0.03854 0.00536 150 4XX -0.05846 -0.01874 -0.00334 -0.02007 0.03051 151 4YY 0.03855 0.00757 -0.00239 -0.01088 -0.01098 152 4ZZ -0.04821 -0.01881 0.00001 -0.04132 -0.01498 153 4XY -0.02531 -0.05624 -0.00402 0.00681 -0.00349 154 4XZ -0.00598 -0.03313 0.00956 -0.03707 -0.02761 155 4YZ 0.02687 0.05481 -0.00306 0.00347 0.00524 156 20 C 1S -0.01330 0.00000 0.00823 -0.02081 -0.01824 157 2S 0.31281 -0.00003 -0.06098 0.15868 0.10929 158 2PX 0.33904 -0.00002 -0.06860 0.13987 0.15248 159 2PY -0.00001 -0.90645 0.00014 -0.00006 -0.00002 160 2PZ -0.48144 0.00003 0.13423 -0.22075 -0.02555 161 3S -0.68212 0.00003 0.01190 -0.19526 -0.06265 162 3PX -0.93443 0.00005 0.15436 -0.21144 -0.17286 163 3PY 0.00000 1.56832 -0.00024 0.00010 0.00000 164 3PZ 1.24914 -0.00007 -0.20491 0.51807 -0.05842 165 4XX 0.03410 -0.00001 -0.01681 0.01885 -0.03224 166 4YY -0.05159 0.00001 0.02048 -0.02053 0.00469 167 4ZZ -0.01133 0.00000 0.00649 -0.02593 0.00831 168 4XY 0.00000 0.05826 -0.00001 0.00001 0.00001 169 4XZ -0.02516 0.00000 -0.00749 0.01498 0.00872 170 4YZ 0.00000 -0.05603 0.00001 0.00000 -0.00001 171 21 H 1S -0.03578 0.00000 -0.02368 0.03723 -0.11823 172 2S -0.17458 0.00002 0.10332 -0.02478 0.03574 173 22 H 1S -0.20134 0.00002 0.05580 -0.13448 0.02503 174 2S -0.30935 0.00002 0.01247 -0.18342 0.03658 175 23 O 1S -0.00634 -0.00757 -0.00010 0.00098 0.01187 176 2S -0.09629 0.10963 0.01825 -0.13008 -0.06113 177 2PX 0.03426 -0.01161 -0.00694 -0.08247 -0.02224 178 2PY 0.09168 -0.23166 -0.12348 0.15264 0.10381 179 2PZ -0.12593 0.04968 0.01022 -0.05656 0.06147 180 3S 0.55208 -0.48983 -0.15810 0.52441 0.16355 181 3PX -0.06805 0.23014 -0.04166 0.05174 0.04427 182 3PY -0.27931 0.10731 -0.01130 -0.13404 -0.01064 183 3PZ -0.00942 -0.20492 0.02903 -0.03856 0.00548 184 4XX -0.05846 0.01875 -0.00334 -0.02007 0.03046 185 4YY 0.03856 -0.00757 -0.00239 -0.01088 -0.01098 186 4ZZ -0.04821 0.01882 0.00001 -0.04132 -0.01498 187 4XY 0.02530 -0.05624 0.00404 -0.00681 0.00350 188 4XZ -0.00598 0.03313 0.00955 -0.03707 -0.02755 189 4YZ -0.02687 0.05481 0.00304 -0.00346 -0.00525 76 77 78 79 80 V V V V V Eigenvalues -- 0.59598 0.61127 0.62250 0.63524 0.64067 1 1 C 1S 0.00860 0.00740 0.01701 -0.01751 -0.03032 2 2S -0.07034 0.04005 -0.16987 0.21725 0.23068 3 2PX 0.33604 -0.20410 -0.18631 -0.16055 0.20514 4 2PY -0.08062 0.04981 -0.12030 0.20484 0.09862 5 2PZ -0.07319 -0.37730 -0.13883 0.14245 0.00483 6 3S 0.33380 -0.27437 0.68941 -0.96405 -0.80450 7 3PX -0.45866 0.36937 0.32351 0.43886 -0.48920 8 3PY 0.22457 -0.31077 0.41341 -0.66217 -0.17218 9 3PZ -0.14604 0.28184 0.10554 -0.58272 -0.01621 10 4XX 0.01748 0.00269 -0.01519 0.00664 -0.04166 11 4YY -0.00725 0.00565 -0.01981 0.01402 0.02587 12 4ZZ -0.00521 -0.00501 0.04405 -0.03178 0.00122 13 4XY -0.02809 -0.01027 -0.00256 -0.00497 0.01794 14 4XZ 0.01318 -0.00025 -0.03584 0.01472 -0.00589 15 4YZ -0.02398 -0.02109 -0.00456 -0.04388 -0.00217 16 2 C 1S 0.00976 -0.01768 -0.00175 -0.00889 0.01290 17 2S -0.03439 0.36279 0.10931 0.09841 0.09541 18 2PX -0.50761 -0.13300 -0.16003 -0.02118 -0.46547 19 2PY 0.26951 -0.35347 0.12093 0.15912 -0.13659 20 2PZ 0.02825 0.01146 0.07303 0.11123 0.00682 21 3S 0.45242 -1.65445 -0.36921 -0.31442 -0.35448 22 3PX 1.40541 0.43542 0.39099 0.27572 0.81218 23 3PY -0.61145 1.09640 -0.25588 -0.41430 0.11111 24 3PZ 0.09639 -0.37819 -0.03677 -0.21508 -0.05106 25 4XX -0.02728 -0.00540 -0.02396 -0.02738 -0.01481 26 4YY 0.02687 -0.03006 -0.01315 0.01759 0.02918 27 4ZZ -0.01353 0.01997 0.01938 -0.00870 -0.00855 28 4XY 0.01026 0.00370 0.02636 0.00718 0.03186 29 4XZ 0.03286 -0.02664 0.00491 -0.03049 -0.01596 30 4YZ 0.00604 -0.00917 -0.01559 -0.00001 -0.02571 31 3 H 1S 0.01196 -0.11436 0.14030 0.03913 0.08829 32 2S 0.20412 -0.25748 0.09249 0.13451 0.02164 33 4 C 1S -0.00977 0.01768 -0.00175 0.00889 0.01290 34 2S 0.03453 -0.36278 0.10934 -0.09841 0.09540 35 2PX 0.50749 0.13298 -0.16005 0.02116 -0.46547 36 2PY 0.26931 -0.35348 -0.12091 0.15913 0.13659 37 2PZ -0.02809 -0.01148 0.07303 -0.11122 0.00684 38 3S -0.45272 1.65446 -0.36932 0.31440 -0.35443 39 3PX -1.40535 -0.43537 0.39104 -0.27569 0.81215 40 3PY -0.61124 1.09640 0.25583 -0.41431 -0.11111 41 3PZ -0.09658 0.37828 -0.03677 0.21507 -0.05109 42 4XX 0.02728 0.00540 -0.02396 0.02738 -0.01481 43 4YY -0.02687 0.03006 -0.01315 -0.01759 0.02917 44 4ZZ 0.01353 -0.01997 0.01938 0.00870 -0.00855 45 4XY 0.01027 0.00369 -0.02636 0.00718 -0.03186 46 4XZ -0.03286 0.02665 0.00491 0.03049 -0.01597 47 4YZ 0.00604 -0.00916 0.01559 0.00000 0.02572 48 5 H 1S -0.01198 0.11437 0.14029 -0.03911 0.08828 49 2S -0.20412 0.25748 0.09250 -0.13451 0.02165 50 6 H 1S -0.01726 0.02880 0.02950 -0.04054 -0.03244 51 2S 0.05532 -0.07654 0.19683 -0.22418 -0.07317 52 7 C 1S -0.00959 -0.01750 -0.01425 0.02938 0.00962 53 2S 0.04134 0.16453 0.10700 -0.36410 -0.03506 54 2PX 0.01620 0.03368 0.15735 -0.02628 -0.05507 55 2PY 0.01695 0.20691 -0.00993 -0.35765 0.23069 56 2PZ 0.03928 0.08828 -0.37640 0.43961 0.08171 57 3S -0.06151 -0.41587 -0.02754 1.35009 0.31499 58 3PX -0.18930 -0.02635 -0.26571 0.07993 0.12096 59 3PY -0.04997 -0.41967 -0.18615 0.91638 -0.38529 60 3PZ -0.23710 -0.30169 0.70324 -1.44908 -0.07349 61 4XX 0.01897 0.04454 -0.02873 -0.00967 -0.02939 62 4YY -0.00181 -0.01975 0.03811 0.02875 0.03380 63 4ZZ -0.02136 -0.01755 0.00032 -0.01421 0.01339 64 4XY -0.00332 -0.00094 -0.01065 -0.00027 0.01554 65 4XZ 0.00791 0.00371 0.01072 -0.01206 -0.01601 66 4YZ 0.00212 -0.00932 -0.01998 0.00867 0.00824 67 8 H 1S -0.03341 0.03754 -0.18736 0.18266 -0.00423 68 2S -0.12721 -0.03488 -0.17225 0.29732 -0.06768 69 9 H 1S 0.07464 -0.03029 -0.09933 0.07706 -0.07871 70 2S 0.15831 -0.09303 -0.16985 0.31947 -0.01046 71 10 C 1S 0.00958 0.01750 -0.01425 -0.02938 0.00962 72 2S -0.04128 -0.16452 0.10699 0.36411 -0.03508 73 2PX -0.01623 -0.03368 0.15735 0.02629 -0.05507 74 2PY 0.01707 0.20692 0.00998 -0.35763 -0.23067 75 2PZ -0.03945 -0.08829 -0.37636 -0.43965 0.08170 76 3S 0.06118 0.41585 -0.02749 -1.35007 0.31506 77 3PX 0.18935 0.02634 -0.26572 -0.07996 0.12093 78 3PY -0.05016 -0.41970 0.18605 0.91630 0.38522 79 3PZ 0.23730 0.30169 0.70314 1.44917 -0.07350 80 4XX -0.01896 -0.04454 -0.02873 0.00966 -0.02939 81 4YY 0.00180 0.01975 0.03811 -0.02875 0.03380 82 4ZZ 0.02135 0.01755 0.00032 0.01421 0.01339 83 4XY -0.00332 -0.00094 0.01065 -0.00027 -0.01554 84 4XZ -0.00791 -0.00371 0.01072 0.01206 -0.01600 85 4YZ 0.00216 -0.00932 0.01998 0.00867 -0.00824 86 11 H 1S 0.03350 -0.03754 -0.18735 -0.18267 -0.00423 87 2S 0.12722 0.03489 -0.17224 -0.29732 -0.06766 88 12 H 1S -0.07458 0.03029 -0.09932 -0.07706 -0.07869 89 2S -0.15830 0.09302 -0.16983 -0.31949 -0.01043 90 13 C 1S 0.02262 -0.00193 -0.00978 -0.00474 0.03030 91 2S -0.03438 0.01528 0.11460 -0.05745 -0.00349 92 2PX 0.01062 -0.16701 -0.33063 -0.00346 0.15430 93 2PY -0.22117 -0.01857 -0.09666 0.18830 0.15433 94 2PZ -0.08760 -0.34516 -0.20242 -0.20910 -0.17635 95 3S 0.10021 0.21193 -0.37660 0.16975 0.24953 96 3PX -0.32765 0.08934 0.60720 0.14777 -0.24711 97 3PY 0.22742 0.24420 0.11135 0.00335 -0.22062 98 3PZ 0.15633 0.40982 0.17656 0.11502 0.37688 99 4XX -0.00574 0.01685 0.03437 0.00198 0.06870 100 4YY 0.06263 0.00674 0.00756 -0.04641 0.00453 101 4ZZ -0.02137 -0.01396 -0.03898 0.02119 -0.03209 102 4XY 0.00449 0.00201 -0.02639 -0.00876 -0.00767 103 4XZ -0.03157 0.00524 0.05728 -0.00426 -0.02175 104 4YZ -0.00600 0.00951 -0.01434 0.00540 -0.00288 105 14 H 1S 0.13107 0.00690 -0.06508 -0.06923 0.24724 106 2S 0.15989 0.07590 -0.12401 -0.10399 -0.03354 107 15 C 1S -0.00859 -0.00740 0.01701 0.01751 -0.03032 108 2S 0.07018 -0.04006 -0.16985 -0.21726 0.23068 109 2PX -0.33598 0.20405 -0.18631 0.16053 0.20517 110 2PY -0.08047 0.04979 0.12029 0.20486 -0.09862 111 2PZ 0.07312 0.37729 -0.13884 -0.14243 0.00483 112 3S -0.33338 0.27440 0.68936 0.96407 -0.80450 113 3PX 0.45857 -0.36927 0.32355 -0.43881 -0.48921 114 3PY 0.22433 -0.31076 -0.41337 -0.66225 0.17218 115 3PZ 0.14625 -0.28184 0.10549 0.58265 -0.01623 116 4XX -0.01750 -0.00269 -0.01518 -0.00664 -0.04166 117 4YY 0.00729 -0.00565 -0.01981 -0.01401 0.02587 118 4ZZ 0.00519 0.00501 0.04405 0.03178 0.00122 119 4XY -0.02808 -0.01027 0.00257 -0.00497 -0.01794 120 4XZ -0.01317 0.00025 -0.03584 -0.01473 -0.00589 121 4YZ -0.02399 -0.02110 0.00455 -0.04388 0.00217 122 16 H 1S 0.01749 -0.02879 0.02951 0.04055 -0.03243 123 2S -0.05538 0.07653 0.19682 0.22419 -0.07317 124 17 C 1S -0.02261 0.00193 -0.00978 0.00474 0.03030 125 2S 0.03442 -0.01529 0.11460 0.05746 -0.00349 126 2PX -0.01047 0.16701 -0.33064 0.00344 0.15431 127 2PY -0.22115 -0.01858 0.09667 0.18829 -0.15430 128 2PZ 0.08779 0.34519 -0.20243 0.20910 -0.17633 129 3S -0.10031 -0.21195 -0.37660 -0.16979 0.24949 130 3PX 0.32751 -0.08931 0.60722 -0.14773 -0.24710 131 3PY 0.22740 0.24421 -0.11136 0.00335 0.22060 132 3PZ -0.15651 -0.40984 0.17656 -0.11501 0.37684 133 4XX 0.00576 -0.01685 0.03437 -0.00198 0.06870 134 4YY -0.06263 -0.00674 0.00756 0.04641 0.00453 135 4ZZ 0.02137 0.01396 -0.03898 -0.02119 -0.03209 136 4XY 0.00453 0.00201 0.02639 -0.00876 0.00768 137 4XZ 0.03155 -0.00523 0.05728 0.00427 -0.02176 138 4YZ -0.00604 0.00950 0.01435 0.00541 0.00288 139 18 H 1S -0.13086 -0.00692 -0.06508 0.06923 0.24725 140 2S -0.16000 -0.07591 -0.12402 0.10398 -0.03356 141 19 O 1S 0.00922 0.00096 -0.00591 0.00311 -0.00261 142 2S -0.03703 0.07262 0.04633 -0.01910 -0.00599 143 2PX 0.05792 0.06495 -0.04333 0.01647 -0.10302 144 2PY 0.15467 0.00895 -0.12031 0.02197 -0.02922 145 2PZ -0.03906 -0.00790 0.00252 -0.00029 -0.00406 146 3S -0.49371 -0.38579 0.15081 -0.13260 0.22190 147 3PX -0.16683 -0.12358 0.12758 -0.11701 0.13935 148 3PY -0.06881 -0.12838 0.03050 0.00384 0.04296 149 3PZ 0.15139 0.04234 -0.07502 0.07258 -0.09315 150 4XX -0.06004 0.00071 0.04544 -0.04070 0.04408 151 4YY 0.00473 0.00604 0.00613 0.00469 -0.01184 152 4ZZ -0.00793 0.03404 0.00418 0.01125 -0.02036 153 4XY -0.01335 -0.02758 0.01590 -0.00708 0.01388 154 4XZ 0.06296 0.01285 -0.01940 0.00817 -0.02558 155 4YZ 0.01076 0.01419 0.00153 0.00707 -0.01255 156 20 C 1S -0.00001 0.00000 -0.00369 0.00000 0.00083 157 2S 0.00005 0.00001 0.07297 0.00000 -0.00496 158 2PX 0.00007 0.00001 -0.03060 0.00001 -0.08356 159 2PY 0.05266 -0.05718 0.00000 -0.06980 0.00002 160 2PZ 0.00000 0.00000 -0.01148 0.00000 0.01310 161 3S -0.00004 -0.00001 -0.06387 0.00000 -0.02753 162 3PX -0.00008 -0.00001 0.25968 -0.00001 0.51379 163 3PY 0.00190 0.06901 0.00001 0.22277 -0.00002 164 3PZ -0.00004 0.00001 -0.13499 -0.00001 -0.42048 165 4XX -0.00001 0.00000 0.00526 0.00000 -0.03484 166 4YY 0.00000 0.00000 -0.00322 0.00000 0.01229 167 4ZZ 0.00000 0.00000 0.00420 0.00000 0.02835 168 4XY -0.03363 -0.01350 0.00000 -0.01741 0.00000 169 4XZ 0.00000 0.00000 0.02912 0.00000 0.03737 170 4YZ 0.01520 -0.00220 0.00000 -0.00853 0.00000 171 21 H 1S -0.00005 0.00000 0.08113 0.00000 0.01910 172 2S 0.00001 0.00000 0.11042 0.00000 0.30372 173 22 H 1S 0.00002 0.00000 0.08198 0.00001 0.24728 174 2S 0.00002 -0.00001 0.04503 0.00001 0.12116 175 23 O 1S -0.00921 -0.00096 -0.00591 -0.00311 -0.00261 176 2S 0.03698 -0.07262 0.04633 0.01909 -0.00599 177 2PX -0.05794 -0.06495 -0.04333 -0.01647 -0.10303 178 2PY 0.15476 0.00897 0.12030 0.02198 0.02924 179 2PZ 0.03912 0.00789 0.00252 0.00028 -0.00408 180 3S 0.49385 0.38582 0.15077 0.13261 0.22196 181 3PX 0.16687 0.12359 0.12758 0.11702 0.13936 182 3PY -0.06881 -0.12839 -0.03048 0.00384 -0.04297 183 3PZ -0.15138 -0.04234 -0.07501 -0.07258 -0.09314 184 4XX 0.06007 -0.00070 0.04544 0.04070 0.04409 185 4YY -0.00474 -0.00604 0.00613 -0.00469 -0.01184 186 4ZZ 0.00792 -0.03404 0.00418 -0.01125 -0.02036 187 4XY -0.01334 -0.02758 -0.01589 -0.00708 -0.01388 188 4XZ -0.06299 -0.01286 -0.01940 -0.00817 -0.02558 189 4YZ 0.01075 0.01419 -0.00153 0.00707 0.01255 81 82 83 84 85 V V V V V Eigenvalues -- 0.66716 0.67521 0.67865 0.71088 0.71142 1 1 C 1S -0.00854 0.00605 -0.02771 0.00369 0.00442 2 2S -0.00230 0.06393 0.23204 0.07620 -0.00569 3 2PX -0.48169 0.25890 0.20450 -0.12700 -0.23831 4 2PY -0.18491 0.19309 0.15975 0.06402 -0.04585 5 2PZ 0.10581 -0.08623 -0.16747 -0.60591 -0.08065 6 3S 0.01082 -0.26202 -1.38569 -0.37232 -0.00367 7 3PX 1.30609 -0.42039 -0.31153 0.37977 0.91100 8 3PY 0.64518 -0.59696 -0.53353 -0.28159 -0.01876 9 3PZ -0.23517 0.08988 0.44475 1.64163 -0.03035 10 4XX -0.01766 0.02796 -0.00787 -0.00995 0.01969 11 4YY 0.04887 0.00920 0.00597 -0.01545 0.00053 12 4ZZ -0.04015 -0.03514 -0.02347 0.03184 -0.01854 13 4XY 0.01675 0.00297 0.00189 0.02114 -0.00913 14 4XZ -0.00982 -0.01801 0.00135 0.01556 0.02382 15 4YZ -0.00230 -0.00784 0.00110 0.00088 -0.00566 16 2 C 1S 0.01392 -0.01365 -0.00950 0.01156 0.01187 17 2S -0.01916 0.08942 0.01283 -0.09644 0.11115 18 2PX -0.07038 0.01215 0.28417 -0.01637 -0.20746 19 2PY -0.23521 -0.35552 0.16377 -0.23133 -0.13735 20 2PZ -0.09973 -0.05609 0.10153 -0.05169 0.14579 21 3S 0.69415 -0.57804 0.23171 1.00571 -1.14026 22 3PX 0.00839 -0.27721 -1.04129 0.32454 1.15544 23 3PY 0.66815 1.16528 -0.48174 0.58709 0.21028 24 3PZ 0.42291 0.14740 -0.04501 0.17188 -0.72422 25 4XX 0.02429 0.04291 -0.00742 0.04060 -0.04870 26 4YY 0.02699 -0.02920 0.01659 0.01936 -0.01031 27 4ZZ -0.00255 -0.01889 0.00150 -0.02309 0.01673 28 4XY 0.00243 0.01390 -0.00907 0.03405 0.00152 29 4XZ 0.01661 -0.00623 -0.01371 0.02099 -0.01579 30 4YZ -0.02794 0.00548 0.00174 0.01372 -0.01185 31 3 H 1S 0.13600 -0.17647 0.02043 0.00558 0.14311 32 2S -0.04056 -0.01460 0.04367 -0.00398 -0.23521 33 4 C 1S 0.01392 0.01366 0.00950 0.01157 -0.01185 34 2S -0.01915 -0.08941 -0.01282 -0.09632 -0.11128 35 2PX -0.07039 -0.01220 -0.28417 -0.01661 0.20744 36 2PY 0.23524 -0.35549 0.16377 0.23148 -0.13709 37 2PZ -0.09973 0.05607 -0.10152 -0.05152 -0.14585 38 3S 0.69412 0.57805 -0.23171 1.00448 1.14139 39 3PX 0.00844 0.27728 1.04127 0.32589 -1.15506 40 3PY -0.66826 1.16523 -0.48174 -0.58732 0.20960 41 3PZ 0.42292 -0.14732 0.04497 0.17107 0.72444 42 4XX 0.02429 -0.04292 0.00742 0.04055 0.04874 43 4YY 0.02699 0.02921 -0.01659 0.01935 0.01033 44 4ZZ -0.00255 0.01889 -0.00150 -0.02307 -0.01676 45 4XY -0.00243 0.01390 -0.00907 -0.03405 0.00149 46 4XZ 0.01661 0.00624 0.01371 0.02097 0.01581 47 4YZ 0.02794 0.00549 0.00174 -0.01370 -0.01186 48 5 H 1S 0.13598 0.17650 -0.02043 0.00575 -0.14309 49 2S -0.04053 0.01459 -0.04367 -0.00423 0.23520 50 6 H 1S 0.11926 0.13085 -0.18506 -0.06900 -0.02047 51 2S 0.10955 -0.14776 -0.19157 -0.01989 -0.03171 52 7 C 1S 0.01411 0.01052 -0.01214 -0.01734 -0.00634 53 2S -0.03378 -0.18470 0.05919 0.06039 0.00934 54 2PX -0.06173 0.04868 -0.03343 -0.07195 -0.04918 55 2PY 0.20598 -0.25492 0.43698 -0.22532 0.13916 56 2PZ 0.08854 0.10697 0.32716 -0.11390 0.07015 57 3S 0.17794 0.70812 -0.40580 -0.78026 -0.10794 58 3PX -0.02841 -0.08651 0.07309 0.01658 0.01620 59 3PY -0.39480 0.94633 -0.83293 0.51130 -0.29363 60 3PZ -0.11271 -0.72814 -0.62514 0.47250 -0.38686 61 4XX -0.01500 0.00296 0.01572 0.03213 0.01305 62 4YY 0.02264 0.02064 -0.04093 -0.00822 -0.01244 63 4ZZ 0.00318 -0.02966 0.01537 -0.05400 -0.01211 64 4XY -0.00123 -0.00139 -0.00014 0.02159 -0.00355 65 4XZ -0.00667 0.03359 0.00083 -0.02355 0.01524 66 4YZ -0.03076 -0.00807 -0.00359 -0.00348 -0.00228 67 8 H 1S 0.11333 0.02482 -0.06916 0.00902 0.00950 68 2S -0.00379 0.26614 -0.04291 -0.15205 0.07768 69 9 H 1S 0.04618 0.24021 -0.02360 -0.18953 0.03849 70 2S -0.04559 0.24079 -0.04312 0.04146 0.00024 71 10 C 1S 0.01411 -0.01052 0.01214 -0.01735 0.00632 72 2S -0.03379 0.18469 -0.05920 0.06041 -0.00928 73 2PX -0.06172 -0.04867 0.03343 -0.07201 0.04910 74 2PY -0.20597 -0.25496 0.43699 0.22518 0.13942 75 2PZ 0.08856 -0.10697 -0.32712 -0.11382 -0.07027 76 3S 0.17800 -0.70806 0.40583 -0.78041 0.10708 77 3PX -0.02844 0.08647 -0.07308 0.01660 -0.01617 78 3PY 0.39472 0.94635 -0.83296 -0.51098 -0.29422 79 3PZ -0.11283 0.72818 0.62504 0.47213 0.38739 80 4XX -0.01500 -0.00296 -0.01572 0.03215 -0.01302 81 4YY 0.02264 -0.02063 0.04093 -0.00823 0.01243 82 4ZZ 0.00318 0.02966 -0.01537 -0.05402 0.01205 83 4XY 0.00123 -0.00138 -0.00014 -0.02159 -0.00357 84 4XZ -0.00666 -0.03359 -0.00083 -0.02353 -0.01527 85 4YZ 0.03077 -0.00807 -0.00359 0.00349 -0.00228 86 11 H 1S 0.11334 -0.02482 0.06916 0.00903 -0.00951 87 2S -0.00377 -0.26614 0.04291 -0.15200 -0.07785 88 12 H 1S 0.04622 -0.24020 0.02362 -0.18950 -0.03870 89 2S -0.04555 -0.24080 0.04312 0.04145 -0.00022 90 13 C 1S -0.00771 0.04426 0.03737 0.00163 -0.03403 91 2S 0.06469 0.01731 -0.25041 -0.02589 0.06402 92 2PX -0.02582 0.06994 0.22596 0.12822 0.29110 93 2PY -0.11320 -0.15879 0.04870 -0.01813 0.15266 94 2PZ 0.18325 0.25002 -0.00322 0.04884 0.46726 95 3S -0.80704 -0.14133 0.44902 0.22174 0.11819 96 3PX 0.35069 -0.06832 -0.49100 -0.52624 -0.50654 97 3PY 0.28480 -0.13438 -0.44732 0.08579 0.43854 98 3PZ -0.47130 -0.41740 0.05608 -0.14531 -1.14178 99 4XX -0.03440 0.02691 0.02246 0.00024 -0.03230 100 4YY -0.00616 0.04496 -0.00434 -0.01042 -0.03426 101 4ZZ 0.02813 -0.00934 -0.01712 0.01680 0.03632 102 4XY -0.05764 -0.00085 0.00537 0.01134 -0.00761 103 4XZ 0.00792 -0.04668 -0.03176 -0.03180 0.00546 104 4YZ 0.04208 -0.00621 -0.00523 -0.00640 -0.01083 105 14 H 1S 0.04519 0.17045 0.07828 0.09516 -0.13930 106 2S -0.19641 -0.20964 -0.14701 0.17014 0.18589 107 15 C 1S -0.00854 -0.00605 0.02771 0.00369 -0.00442 108 2S -0.00229 -0.06392 -0.23204 0.07618 0.00577 109 2PX -0.48166 -0.25894 -0.20451 -0.12727 0.23819 110 2PY 0.18487 0.19309 0.15974 -0.06391 -0.04593 111 2PZ 0.10578 0.08628 0.16750 -0.60598 0.07998 112 3S 0.01078 0.26199 1.38570 -0.37221 0.00325 113 3PX 1.30602 0.42051 0.31158 0.38077 -0.91063 114 3PY -0.64508 -0.59702 -0.53352 0.28143 -0.01843 115 3PZ -0.23518 -0.08999 -0.44485 1.64160 0.03217 116 4XX -0.01766 -0.02796 0.00787 -0.00993 -0.01971 117 4YY 0.04887 -0.00919 -0.00597 -0.01545 -0.00054 118 4ZZ -0.04016 0.03513 0.02346 0.03182 0.01858 119 4XY -0.01674 0.00296 0.00189 -0.02113 -0.00915 120 4XZ -0.00982 0.01800 -0.00135 0.01558 -0.02380 121 4YZ 0.00231 -0.00784 0.00110 -0.00088 -0.00566 122 16 H 1S 0.11928 -0.13084 0.18506 -0.06903 0.02039 123 2S 0.10954 0.14777 0.19158 -0.01990 0.03167 124 17 C 1S -0.00770 -0.04426 -0.03737 0.00159 0.03404 125 2S 0.06468 -0.01729 0.25043 -0.02582 -0.06407 126 2PX -0.02583 -0.06995 -0.22597 0.12854 -0.29095 127 2PY 0.11323 -0.15877 0.04870 0.01795 0.15270 128 2PZ 0.18325 -0.25003 0.00322 0.04934 -0.46721 129 3S -0.80706 0.14124 -0.44908 0.22185 -0.11789 130 3PX 0.35070 0.06839 0.49105 -0.52677 0.50593 131 3PY -0.28475 -0.13442 -0.44732 -0.08627 0.43839 132 3PZ -0.47131 0.41737 -0.05612 -0.14655 1.14168 133 4XX -0.03440 -0.02691 -0.02246 0.00021 0.03230 134 4YY -0.00614 -0.04496 0.00434 -0.01046 0.03425 135 4ZZ 0.02812 0.00934 0.01712 0.01684 -0.03631 136 4XY 0.05764 -0.00084 0.00536 -0.01133 -0.00762 137 4XZ 0.00792 0.04668 0.03176 -0.03180 -0.00549 138 4YZ -0.04208 -0.00622 -0.00523 0.00641 -0.01082 139 18 H 1S 0.04523 -0.17044 -0.07828 0.09499 0.13939 140 2S -0.19644 0.20961 0.14700 0.17036 -0.18570 141 19 O 1S -0.00032 -0.00949 -0.00338 -0.00100 0.01394 142 2S 0.17203 -0.01233 -0.09896 0.07930 0.00698 143 2PX 0.10915 -0.08393 -0.09231 -0.02832 0.07652 144 2PY -0.03628 -0.09768 0.00987 0.07233 0.05681 145 2PZ 0.13699 -0.14172 -0.06680 0.00093 0.08463 146 3S -0.53389 0.37180 0.50538 -0.24523 -0.66095 147 3PX -0.16987 0.15680 0.12870 -0.11993 -0.36499 148 3PY 0.04575 0.02119 0.05820 0.01807 -0.12299 149 3PZ 0.00950 0.03918 -0.05205 -0.04060 0.11263 150 4XX 0.02011 0.02816 -0.01733 -0.00213 -0.04531 151 4YY 0.05141 -0.02539 -0.02269 0.02980 0.00345 152 4ZZ 0.06023 -0.00769 -0.03404 0.02071 0.03596 153 4XY 0.01536 -0.02518 0.00365 0.00105 -0.02065 154 4XZ -0.00655 -0.00063 -0.01092 0.00531 0.01576 155 4YZ 0.00759 0.01209 -0.01946 0.00514 0.01688 156 20 C 1S 0.01387 0.00000 0.00000 0.01751 0.00001 157 2S 0.07679 0.00001 0.00001 0.02333 0.00000 158 2PX -0.01487 0.00000 0.00000 -0.15497 -0.00008 159 2PY 0.00000 -0.16164 -0.02958 0.00001 -0.03150 160 2PZ 0.19898 0.00001 0.00001 -0.09081 -0.00006 161 3S -0.34614 -0.00002 -0.00002 -0.21413 -0.00009 162 3PX 0.07727 0.00002 0.00000 0.51644 0.00025 163 3PY 0.00000 0.26558 0.05345 -0.00011 0.22436 164 3PZ -0.63158 -0.00006 -0.00002 0.14586 0.00011 165 4XX 0.00516 0.00000 0.00000 0.03022 0.00002 166 4YY 0.00573 0.00000 0.00000 0.01263 0.00000 167 4ZZ 0.02166 0.00000 0.00000 -0.00890 -0.00001 168 4XY 0.00000 0.02147 0.01233 0.00002 -0.03130 169 4XZ 0.02252 0.00000 0.00000 0.00734 0.00000 170 4YZ 0.00000 -0.01152 0.00939 0.00000 -0.00580 171 21 H 1S 0.05954 0.00000 0.00001 0.16193 0.00008 172 2S -0.01946 0.00002 0.00000 0.25197 0.00013 173 22 H 1S 0.18881 0.00003 0.00000 0.04699 0.00001 174 2S 0.36153 0.00002 0.00001 -0.01374 -0.00002 175 23 O 1S -0.00032 0.00949 0.00338 -0.00098 -0.01394 176 2S 0.17202 0.01234 0.09897 0.07931 -0.00691 177 2PX 0.10914 0.08393 0.09231 -0.02823 -0.07654 178 2PY 0.03627 -0.09768 0.00986 -0.07240 0.05673 179 2PZ 0.13699 0.14173 0.06681 0.00103 -0.08464 180 3S -0.53387 -0.37183 -0.50542 -0.24598 0.66074 181 3PX -0.16986 -0.15680 -0.12870 -0.12034 0.36488 182 3PY -0.04575 0.02119 0.05821 -0.01793 -0.12301 183 3PZ 0.00949 -0.03919 0.05204 -0.04048 -0.11266 184 4XX 0.02011 -0.02815 0.01734 -0.00218 0.04530 185 4YY 0.05140 0.02539 0.02269 0.02981 -0.00343 186 4ZZ 0.06022 0.00769 0.03404 0.02075 -0.03595 187 4XY -0.01535 -0.02518 0.00365 -0.00103 -0.02065 188 4XZ -0.00654 0.00063 0.01092 0.00533 -0.01575 189 4YZ -0.00759 0.01210 -0.01946 -0.00515 0.01687 86 87 88 89 90 V V V V V Eigenvalues -- 0.76824 0.78469 0.80788 0.81095 0.82502 1 1 C 1S -0.00081 0.00528 -0.01039 0.00448 -0.00580 2 2S -0.10660 0.05504 -0.04152 0.11904 0.06309 3 2PX -0.11613 -0.06657 0.34252 -0.05434 -0.08216 4 2PY -0.14814 -0.05164 -0.01283 0.16789 0.04072 5 2PZ -0.02592 0.19887 0.18691 -0.08981 0.00652 6 3S -0.28211 0.06071 0.13243 -0.13770 0.18909 7 3PX 0.62539 0.36138 -1.44889 0.35182 0.19450 8 3PY 0.09575 0.15581 -0.03364 -0.42566 0.07276 9 3PZ 0.12010 -0.54906 -0.90509 0.48286 0.21566 10 4XX -0.07497 0.00992 -0.01319 0.03676 0.03370 11 4YY 0.04045 -0.01477 -0.01046 -0.01405 -0.01509 12 4ZZ 0.00484 0.02917 0.00841 0.00041 -0.00986 13 4XY 0.00171 0.03386 -0.03487 0.01609 0.00734 14 4XZ 0.02043 0.05724 0.00615 -0.01182 0.00949 15 4YZ -0.01096 -0.02088 0.02207 -0.00426 0.00339 16 2 C 1S -0.01499 -0.01412 0.01303 -0.00869 0.00519 17 2S -0.30003 0.09678 0.05983 0.23155 0.12181 18 2PX -0.14960 0.10580 -0.14357 -0.10161 -0.01519 19 2PY -0.02733 0.05630 -0.25270 -0.06049 -0.08873 20 2PZ -0.07956 0.12787 0.01262 -0.01275 0.14241 21 3S 0.99481 -0.07873 -0.15931 0.00577 0.02662 22 3PX 0.14089 -0.24900 1.05616 0.52168 0.10445 23 3PY 0.36699 0.10169 1.56463 0.06695 0.21847 24 3PZ 0.25304 -0.29594 0.18220 0.16106 -0.42322 25 4XX 0.05351 0.01419 0.03655 0.00306 -0.01071 26 4YY -0.01887 0.03953 -0.02013 0.04828 0.03755 27 4ZZ -0.06948 -0.05991 0.00199 -0.03389 -0.00307 28 4XY -0.03404 0.03141 0.01617 -0.00189 -0.02741 29 4XZ -0.01101 0.01872 0.02258 0.01982 0.01905 30 4YZ 0.01563 0.03721 0.00248 0.07799 0.07298 31 3 H 1S -0.26432 -0.36975 0.00210 -0.17828 -0.18849 32 2S 0.08987 0.10284 -0.18008 0.39944 -0.07029 33 4 C 1S -0.01499 -0.01411 -0.01303 -0.00869 0.00519 34 2S -0.30003 0.09680 -0.05983 0.23154 0.12179 35 2PX -0.14960 0.10581 0.14359 -0.10162 -0.01522 36 2PY 0.02733 -0.05629 -0.25270 0.06049 0.08875 37 2PZ -0.07956 0.12786 -0.01261 -0.01278 0.14237 38 3S 0.99483 -0.07873 0.15932 0.00583 0.02676 39 3PX 0.14089 -0.24897 -1.05620 0.52171 0.10459 40 3PY -0.36695 -0.10181 1.56462 -0.06699 -0.21859 41 3PZ 0.25304 -0.29588 -0.18217 0.16117 -0.42305 42 4XX 0.05351 0.01420 -0.03655 0.00306 -0.01071 43 4YY -0.01887 0.03953 0.02013 0.04829 0.03756 44 4ZZ -0.06948 -0.05992 -0.00200 -0.03389 -0.00308 45 4XY 0.03404 -0.03142 0.01617 0.00189 0.02740 46 4XZ -0.01102 0.01872 -0.02258 0.01982 0.01906 47 4YZ -0.01563 -0.03720 0.00248 -0.07799 -0.07298 48 5 H 1S -0.26431 -0.36976 -0.00213 -0.17828 -0.18849 49 2S 0.08989 0.10287 0.18006 0.39949 -0.07023 50 6 H 1S 0.01460 -0.04853 -0.05523 0.01676 -0.01139 51 2S -0.10247 0.16552 -0.01957 -0.14227 0.07165 52 7 C 1S -0.00304 -0.00227 -0.00138 0.01425 0.01602 53 2S -0.12961 0.05613 -0.02644 0.21345 0.02667 54 2PX 0.07936 0.06755 -0.05082 -0.14879 0.21751 55 2PY 0.04438 0.06050 0.03081 -0.06141 0.02479 56 2PZ -0.02970 0.06400 -0.04040 0.02560 0.00365 57 3S 0.43091 0.25761 0.31143 -0.77449 -0.35634 58 3PX -0.37076 -0.30385 0.23448 0.09026 -0.42076 59 3PY -0.29200 -0.21118 -0.47963 0.42637 0.17257 60 3PZ 0.26743 -0.20631 0.14283 -0.16545 -0.04976 61 4XX -0.02625 -0.00931 -0.02953 0.06041 0.04730 62 4YY 0.01142 0.02813 -0.00635 -0.00800 -0.02140 63 4ZZ 0.00721 -0.00029 0.03927 -0.00854 -0.01439 64 4XY -0.05695 -0.01670 -0.00261 -0.08799 -0.01354 65 4XZ -0.01065 -0.05035 0.03283 0.04059 -0.01276 66 4YZ -0.02377 0.03213 0.00082 0.00568 -0.00821 67 8 H 1S -0.21159 -0.00615 -0.23336 -0.06784 0.19282 68 2S -0.28732 -0.22254 0.04634 0.45321 -0.19292 69 9 H 1S -0.02363 -0.09298 0.05657 0.40677 0.16099 70 2S -0.12615 0.30722 -0.31768 -0.15868 0.21638 71 10 C 1S -0.00304 -0.00227 0.00138 0.01425 0.01602 72 2S -0.12962 0.05613 0.02645 0.21346 0.02667 73 2PX 0.07937 0.06756 0.05085 -0.14884 0.21747 74 2PY -0.04437 -0.06053 0.03081 0.06138 -0.02485 75 2PZ -0.02971 0.06400 0.04041 0.02563 0.00370 76 3S 0.43091 0.25764 -0.31142 -0.77450 -0.35630 77 3PX -0.37079 -0.30389 -0.23454 0.09046 -0.42060 78 3PY 0.29193 0.21133 -0.47963 -0.42633 -0.17230 79 3PZ 0.26749 -0.20627 -0.14290 -0.16559 -0.05004 80 4XX -0.02625 -0.00932 0.02953 0.06041 0.04730 81 4YY 0.01142 0.02813 0.00635 -0.00800 -0.02140 82 4ZZ 0.00721 -0.00028 -0.03927 -0.00854 -0.01438 83 4XY 0.05695 0.01670 -0.00261 0.08799 0.01354 84 4XZ -0.01065 -0.05034 -0.03284 0.04059 -0.01275 85 4YZ 0.02377 -0.03213 0.00081 -0.00568 0.00821 86 11 H 1S -0.21158 -0.00619 0.23336 -0.06784 0.19282 87 2S -0.28734 -0.22258 -0.04639 0.45331 -0.19283 88 12 H 1S -0.02363 -0.09299 -0.05660 0.40678 0.16100 89 2S -0.12614 0.30720 0.31776 -0.15873 0.21633 90 13 C 1S -0.00542 0.00269 -0.03802 0.01197 -0.00134 91 2S -0.31361 0.06927 0.06204 0.25965 0.18433 92 2PX 0.10626 -0.03665 0.23713 -0.14738 -0.06656 93 2PY -0.05423 -0.09499 0.47666 -0.00952 -0.03027 94 2PZ -0.18631 -0.03569 -0.24572 -0.08084 -0.04585 95 3S 0.03783 -0.60033 -0.22667 -0.38590 -0.33148 96 3PX -0.15510 0.08615 -0.50934 0.11090 0.09852 97 3PY 0.24888 0.43494 -1.12138 0.14139 0.07446 98 3PZ 0.23717 0.05992 0.92501 0.03401 0.02234 99 4XX 0.01812 0.01813 0.02545 0.03125 0.00590 100 4YY -0.04614 -0.01333 -0.09637 0.02316 0.01828 101 4ZZ -0.02466 0.00202 0.02838 -0.00267 -0.00403 102 4XY -0.05116 -0.05598 0.02138 -0.01272 0.00294 103 4XZ 0.04129 -0.01264 0.01672 -0.02517 -0.00111 104 4YZ 0.00500 0.02287 -0.00728 -0.02041 -0.01960 105 14 H 1S 0.11274 0.25480 -0.24934 0.09521 -0.03173 106 2S 0.03771 -0.02952 0.21314 0.02005 0.08688 107 15 C 1S -0.00081 0.00528 0.01039 0.00448 -0.00580 108 2S -0.10660 0.05504 0.04153 0.11904 0.06307 109 2PX -0.11614 -0.06653 -0.34252 -0.05432 -0.08214 110 2PY 0.14814 0.05163 -0.01283 -0.16789 -0.04072 111 2PZ -0.02592 0.19892 -0.18690 -0.08981 0.00660 112 3S -0.28207 0.06076 -0.13243 -0.13771 0.18920 113 3PX 0.62544 0.36125 1.44889 0.35168 0.19437 114 3PY -0.09577 -0.15581 -0.03366 0.42566 -0.07283 115 3PZ 0.12017 -0.54924 0.90506 0.48282 0.21526 116 4XX -0.07497 0.00992 0.01320 0.03676 0.03370 117 4YY 0.04045 -0.01478 0.01045 -0.01405 -0.01508 118 4ZZ 0.00484 0.02917 -0.00841 0.00041 -0.00987 119 4XY -0.00171 -0.03386 -0.03487 -0.01609 -0.00734 120 4XZ 0.02043 0.05724 -0.00615 -0.01182 0.00949 121 4YZ 0.01096 0.02088 0.02207 0.00426 -0.00338 122 16 H 1S 0.01460 -0.04855 0.05522 0.01676 -0.01137 123 2S -0.10246 0.16553 0.01958 -0.14228 0.07164 124 17 C 1S -0.00542 0.00269 0.03802 0.01197 -0.00133 125 2S -0.31361 0.06928 -0.06203 0.25962 0.18432 126 2PX 0.10626 -0.03664 -0.23714 -0.14740 -0.06662 127 2PY 0.05424 0.09492 0.47665 0.00955 0.03028 128 2PZ -0.18628 -0.03571 0.24575 -0.08082 -0.04583 129 3S 0.03779 -0.60043 0.22661 -0.38585 -0.33159 130 3PX -0.15508 0.08623 0.50935 0.11094 0.09880 131 3PY -0.24887 -0.43478 -1.12137 -0.14136 -0.07440 132 3PZ 0.23708 0.05999 -0.92508 0.03400 0.02231 133 4XX 0.01811 0.01814 -0.02544 0.03125 0.00590 134 4YY -0.04614 -0.01334 0.09637 0.02316 0.01828 135 4ZZ -0.02465 0.00202 -0.02838 -0.00266 -0.00402 136 4XY 0.05116 0.05598 0.02138 0.01272 -0.00294 137 4XZ 0.04130 -0.01263 -0.01672 -0.02518 -0.00112 138 4YZ -0.00500 -0.02287 -0.00727 0.02041 0.01960 139 18 H 1S 0.11274 0.25477 0.24938 0.09523 -0.03169 140 2S 0.03770 -0.02956 -0.21313 0.02000 0.08673 141 19 O 1S 0.01870 -0.00077 0.00103 0.00012 0.00086 142 2S -0.24334 0.10605 -0.08985 0.04084 0.05495 143 2PX 0.14933 -0.18832 -0.04020 -0.00183 0.06317 144 2PY 0.19002 -0.02717 0.00581 0.04341 0.04381 145 2PZ 0.03241 0.04754 -0.06586 -0.04445 0.06251 146 3S -0.04300 -0.20244 0.03459 0.14290 0.05468 147 3PX -0.27218 0.05451 0.00195 0.13375 -0.08806 148 3PY -0.23481 0.03987 -0.12696 0.00945 0.01949 149 3PZ -0.01926 -0.05632 0.12711 0.08833 -0.11995 150 4XX -0.08486 0.00812 -0.01807 0.03038 0.06411 151 4YY -0.08815 0.03609 -0.04531 -0.01469 -0.00777 152 4ZZ -0.03328 0.05463 -0.01617 0.02597 -0.00820 153 4XY 0.00550 0.01521 -0.02911 -0.01145 -0.06481 154 4XZ -0.00736 -0.01592 0.02477 -0.04168 -0.02495 155 4YZ 0.00387 0.01729 0.00743 0.03505 -0.00845 156 20 C 1S -0.03417 0.03558 0.00000 -0.01196 -0.00934 157 2S -0.24060 -0.01741 0.00000 0.47391 0.44167 158 2PX -0.01494 -0.13324 -0.00001 0.30027 -0.49633 159 2PY -0.00001 0.00000 -0.09108 0.00000 0.00000 160 2PZ 0.02302 -0.18374 -0.00002 0.49058 -0.44417 161 3S 0.70942 -0.17653 -0.00001 -0.81032 -0.82011 162 3PX -0.04218 0.69878 0.00005 -0.57490 1.20650 163 3PY 0.00001 0.00000 0.21989 0.00002 0.00001 164 3PZ 0.02791 0.53105 0.00007 -1.08984 0.90010 165 4XX -0.01968 0.11021 0.00001 0.02682 -0.14291 166 4YY 0.04114 0.00572 0.00000 0.08014 0.07707 167 4ZZ -0.06737 -0.07468 0.00000 -0.05361 0.11034 168 4XY 0.00000 0.00000 -0.00378 0.00000 0.00000 169 4XZ -0.03108 0.03783 0.00000 0.02355 -0.00336 170 4YZ 0.00000 0.00000 -0.00166 0.00000 0.00000 171 21 H 1S -0.31116 0.61477 0.00004 0.05419 -0.58469 172 2S -0.07525 0.04846 0.00002 -0.39189 1.70335 173 22 H 1S -0.35551 -0.09196 0.00000 -0.34954 0.32886 174 2S 0.07115 -0.07124 -0.00004 1.12992 -0.87937 175 23 O 1S 0.01870 -0.00077 -0.00103 0.00011 0.00086 176 2S -0.24335 0.10604 0.08986 0.04085 0.05497 177 2PX 0.14933 -0.18833 0.04016 -0.00182 0.06318 178 2PY -0.19003 0.02716 0.00581 -0.04341 -0.04379 179 2PZ 0.03241 0.04753 0.06586 -0.04445 0.06251 180 3S -0.04299 -0.20241 -0.03460 0.14291 0.05469 181 3PX -0.27218 0.05453 -0.00192 0.13377 -0.08804 182 3PY 0.23481 -0.03987 -0.12697 -0.00945 -0.01950 183 3PZ -0.01927 -0.05631 -0.12713 0.08833 -0.11993 184 4XX -0.08486 0.00812 0.01808 0.03038 0.06412 185 4YY -0.08815 0.03608 0.04532 -0.01469 -0.00777 186 4ZZ -0.03329 0.05462 0.01618 0.02597 -0.00820 187 4XY -0.00550 -0.01521 -0.02911 0.01145 0.06482 188 4XZ -0.00736 -0.01592 -0.02477 -0.04168 -0.02495 189 4YZ -0.00387 -0.01729 0.00743 -0.03505 0.00845 91 92 93 94 95 V V V V V Eigenvalues -- 0.83158 0.84535 0.84827 0.85255 0.86461 1 1 C 1S 0.00205 0.00833 0.02251 -0.01139 0.01316 2 2S -0.03451 0.06495 -0.07067 -0.12371 -0.09843 3 2PX -0.01373 -0.05319 0.05579 0.10852 -0.00893 4 2PY -0.10929 0.17856 0.31675 -0.24648 0.17493 5 2PZ 0.44488 0.25814 -0.01766 -0.08903 0.01106 6 3S 0.67093 -0.95477 -0.60353 0.17461 -0.14086 7 3PX 0.39529 0.42178 -0.83062 -0.50539 0.10997 8 3PY 0.70170 -1.04702 -1.35642 0.71016 -0.77320 9 3PZ -2.47895 -1.08503 0.27757 0.22591 0.03639 10 4XX 0.03399 0.00083 -0.03587 -0.00381 -0.01840 11 4YY 0.01675 -0.00300 0.02848 0.02965 0.02786 12 4ZZ -0.03581 -0.00318 -0.00153 -0.04862 -0.02592 13 4XY 0.02050 -0.01980 -0.01352 -0.03311 -0.00809 14 4XZ -0.01962 0.01074 0.02142 -0.00555 -0.00054 15 4YZ -0.02527 0.02138 0.00170 0.02289 0.01020 16 2 C 1S 0.01632 0.00064 0.02092 -0.01319 -0.00671 17 2S -0.14795 -0.10034 -0.23414 0.14191 0.06061 18 2PX -0.10366 0.00018 0.02275 0.00155 -0.02372 19 2PY -0.13454 -0.12148 -0.11051 0.10064 0.03552 20 2PZ 0.06791 0.13261 0.21768 -0.23704 -0.14452 21 3S 0.55309 -0.14876 -0.03952 -0.61023 -0.02795 22 3PX 0.91150 0.26052 -0.09594 -0.19677 0.03709 23 3PY 0.64329 0.51547 0.86672 -0.15648 -0.07611 24 3PZ -0.33373 -0.77088 -0.82644 0.24284 0.45948 25 4XX 0.02070 -0.01791 -0.06125 -0.01481 0.01393 26 4YY -0.01578 -0.01355 -0.02417 0.02512 0.01477 27 4ZZ -0.00059 -0.00473 0.05307 -0.02201 -0.02152 28 4XY 0.01162 0.00530 0.01026 -0.04692 -0.02498 29 4XZ 0.01280 -0.00197 0.00167 0.03318 0.01169 30 4YZ 0.00304 -0.00192 -0.01429 0.02822 0.01069 31 3 H 1S 0.09474 0.09990 0.29302 -0.21909 -0.11291 32 2S -0.37225 -0.54433 -0.98643 0.47057 0.41656 33 4 C 1S -0.01632 -0.00064 -0.02093 -0.01319 -0.00671 34 2S 0.14799 0.10034 0.23419 0.14186 0.06061 35 2PX 0.10366 -0.00018 -0.02276 0.00155 -0.02372 36 2PY -0.13451 -0.12149 -0.11052 -0.10061 -0.03551 37 2PZ -0.06788 -0.13264 -0.21774 -0.23705 -0.14456 38 3S -0.55306 0.14871 0.03940 -0.61017 -0.02794 39 3PX -0.91145 -0.26055 0.09595 -0.19681 0.03716 40 3PY 0.64322 0.51544 0.86674 0.15636 0.07604 41 3PZ 0.33370 0.77094 0.82659 0.24289 0.45962 42 4XX -0.02070 0.01791 0.06126 -0.01482 0.01393 43 4YY 0.01579 0.01355 0.02417 0.02512 0.01477 44 4ZZ 0.00059 0.00473 -0.05308 -0.02201 -0.02152 45 4XY 0.01162 0.00531 0.01027 0.04691 0.02497 46 4XZ -0.01280 0.00198 -0.00167 0.03317 0.01170 47 4YZ 0.00302 -0.00191 -0.01429 -0.02822 -0.01069 48 5 H 1S -0.09477 -0.09991 -0.29305 -0.21903 -0.11292 49 2S 0.37224 0.54436 0.98656 0.47048 0.41663 50 6 H 1S 0.03772 0.05332 0.18469 -0.02840 0.18558 51 2S 0.19722 -0.43574 -0.79619 0.28720 -0.62499 52 7 C 1S -0.00153 0.01387 0.01614 0.00602 0.01254 53 2S -0.02841 -0.09855 -0.06786 -0.29105 -0.13018 54 2PX -0.12662 0.41798 -0.55661 -0.32199 0.18190 55 2PY 0.33382 0.13667 -0.02174 0.07266 0.10160 56 2PZ 0.23426 0.04863 -0.14630 -0.07566 -0.12676 57 3S 0.18572 0.66727 0.35420 0.37362 0.39200 58 3PX 0.43234 -1.23542 1.81066 0.64560 -0.39299 59 3PY -1.77295 -0.66892 0.30144 -0.24336 -0.12714 60 3PZ -1.42945 -0.60955 0.33653 0.45952 0.15047 61 4XX -0.00179 -0.00374 0.01092 -0.01339 0.00590 62 4YY -0.03145 -0.01586 -0.00071 -0.03232 -0.01566 63 4ZZ 0.03027 0.03729 0.00774 0.00184 0.01089 64 4XY -0.00638 0.01347 -0.01069 -0.04338 0.01911 65 4XZ 0.02628 -0.03377 0.01088 0.05965 -0.01763 66 4YZ 0.01124 0.00040 -0.01370 -0.08287 -0.04900 67 8 H 1S -0.04578 0.18305 -0.03129 -0.14319 0.15163 68 2S 0.29095 -0.86913 0.80354 0.25536 -0.49376 69 9 H 1S 0.11621 -0.10049 0.17316 0.26792 0.05824 70 2S -0.25368 0.62355 -1.05263 -0.93405 0.03463 71 10 C 1S 0.00153 -0.01387 -0.01614 0.00602 0.01254 72 2S 0.02845 0.09851 0.06783 -0.29104 -0.13017 73 2PX 0.12666 -0.41801 0.55653 -0.32203 0.18189 74 2PY 0.33385 0.13665 -0.02175 -0.07265 -0.10160 75 2PZ -0.23423 -0.04863 0.14628 -0.07568 -0.12676 76 3S -0.18585 -0.66720 -0.35417 0.37366 0.39200 77 3PX -0.43240 1.23550 -1.81050 0.64573 -0.39294 78 3PY -1.77313 -0.66891 0.30145 0.24321 0.12714 79 3PZ 1.42927 0.60956 -0.33644 0.45959 0.15044 80 4XX 0.00180 0.00373 -0.01092 -0.01339 0.00590 81 4YY 0.03144 0.01586 0.00071 -0.03233 -0.01567 82 4ZZ -0.03028 -0.03729 -0.00774 0.00186 0.01090 83 4XY -0.00637 0.01347 -0.01068 0.04338 -0.01911 84 4XZ -0.02629 0.03378 -0.01087 0.05965 -0.01764 85 4YZ 0.01124 0.00042 -0.01369 0.08287 0.04900 86 11 H 1S 0.04582 -0.18307 0.03126 -0.14318 0.15164 87 2S -0.29097 0.86914 -0.80344 0.25541 -0.49374 88 12 H 1S -0.11618 0.10051 -0.17309 0.26791 0.05823 89 2S 0.25376 -0.62365 1.05244 -0.93409 0.03464 90 13 C 1S 0.01961 -0.01826 0.00700 -0.00064 -0.02842 91 2S 0.04797 0.14574 -0.17304 -0.37238 0.38826 92 2PX -0.42899 0.35310 0.10192 -0.02406 0.40840 93 2PY -0.04541 -0.43560 -0.22188 0.15437 -0.30272 94 2PZ 0.13117 -0.19711 -0.13982 -0.05983 -0.22622 95 3S -0.98998 1.20755 1.44227 0.95621 -0.96931 96 3PX 2.17432 -1.38478 -1.20756 0.19897 -1.00816 97 3PY 0.23099 2.26928 0.49243 -0.65484 0.75472 98 3PZ -0.51214 1.01952 0.70989 -0.07175 0.56274 99 4XX -0.01202 -0.01980 -0.01106 -0.05589 0.00271 100 4YY 0.00878 0.09353 0.03889 -0.01317 0.01621 101 4ZZ -0.00378 -0.01068 -0.00589 0.01477 0.02432 102 4XY -0.01141 0.00208 -0.01119 0.00635 0.07526 103 4XZ -0.00307 0.01595 -0.01200 0.00620 0.04430 104 4YZ 0.00957 0.00242 0.00231 -0.00516 -0.04969 105 14 H 1S 0.18786 -0.22373 -0.00866 -0.12220 -0.37399 106 2S -0.90606 1.59132 0.58335 -0.41766 1.46866 107 15 C 1S -0.00205 -0.00833 -0.02251 -0.01139 0.01317 108 2S 0.03454 -0.06497 0.07065 -0.12372 -0.09844 109 2PX 0.01371 0.05320 -0.05579 0.10852 -0.00892 110 2PY -0.10929 0.17860 0.31675 0.24642 -0.17496 111 2PZ -0.44489 -0.25814 0.01766 -0.08902 0.01106 112 3S -0.67090 0.95478 0.60356 0.17442 -0.14087 113 3PX -0.39522 -0.42185 0.83058 -0.50557 0.10986 114 3PY 0.70158 -1.04717 -1.35638 -0.70986 0.77328 115 3PZ 2.47905 1.08498 -0.27761 0.22598 0.03642 116 4XX -0.03398 -0.00084 0.03587 -0.00382 -0.01840 117 4YY -0.01675 0.00300 -0.02848 0.02966 0.02787 118 4ZZ 0.03581 0.00317 0.00152 -0.04862 -0.02592 119 4XY 0.02049 -0.01979 -0.01351 0.03311 0.00809 120 4XZ 0.01962 -0.01074 -0.02143 -0.00553 -0.00054 121 4YZ -0.02527 0.02138 0.00170 -0.02289 -0.01020 122 16 H 1S -0.03772 -0.05332 -0.18468 -0.02838 0.18560 123 2S -0.19723 0.43575 0.79616 0.28706 -0.62505 124 17 C 1S -0.01961 0.01826 -0.00700 -0.00064 -0.02842 125 2S -0.04789 -0.14579 0.17302 -0.37241 0.38825 126 2PX 0.42897 -0.35308 -0.10191 -0.02397 0.40843 127 2PY -0.04538 -0.43563 -0.22190 -0.15426 0.30277 128 2PZ -0.13117 0.19708 0.13980 -0.05989 -0.22621 129 3S 0.98983 -1.20744 -1.44218 0.95667 -0.96921 130 3PX -2.17430 1.38473 1.20754 0.19843 -1.00828 131 3PY 0.23085 2.26944 0.49256 0.65451 -0.75482 132 3PZ 0.51216 -1.01935 -0.70986 -0.07143 0.56276 133 4XX 0.01203 0.01980 0.01105 -0.05590 0.00271 134 4YY -0.00877 -0.09353 -0.03889 -0.01315 0.01620 135 4ZZ 0.00378 0.01069 0.00590 0.01477 0.02433 136 4XY -0.01141 0.00208 -0.01119 -0.00635 -0.07526 137 4XZ 0.00306 -0.01595 0.01200 0.00620 0.04429 138 4YZ 0.00957 0.00242 0.00231 0.00515 0.04969 139 18 H 1S -0.18784 0.22370 0.00862 -0.12224 -0.37401 140 2S 0.90609 -1.59132 -0.58335 -0.41731 1.46875 141 19 O 1S 0.00002 0.00393 0.00838 0.00373 0.00483 142 2S 0.05859 0.01930 0.01437 0.14645 0.05330 143 2PX 0.02897 0.01894 0.05679 -0.12600 -0.05978 144 2PY -0.08761 -0.04846 0.04706 0.07681 0.02730 145 2PZ 0.02080 0.01343 0.12408 0.10909 0.09654 146 3S -0.25457 -0.21273 -0.09295 -0.26237 -0.19513 147 3PX -0.06847 -0.11675 -0.14770 0.07078 0.03293 148 3PY 0.03043 0.00024 -0.14314 -0.10193 -0.05903 149 3PZ 0.03679 -0.02209 -0.17701 -0.15021 -0.09150 150 4XX 0.01475 0.01145 0.01000 0.04523 0.01266 151 4YY 0.00091 -0.00545 0.01255 0.03737 0.02018 152 4ZZ 0.03348 0.01903 0.00332 0.04901 0.02183 153 4XY 0.00011 -0.00238 -0.01947 -0.03540 0.00193 154 4XZ -0.00787 -0.00219 -0.03201 -0.01145 0.00067 155 4YZ 0.01223 0.00210 -0.01516 0.00456 0.00811 156 20 C 1S 0.00000 0.00000 0.00000 0.04524 0.02302 157 2S 0.00004 0.00001 0.00001 0.14873 -0.15164 158 2PX -0.00003 0.00000 -0.00001 -0.01833 0.20526 159 2PY -0.02732 0.01480 -0.05105 0.00000 0.00000 160 2PZ -0.00002 -0.00001 -0.00001 -0.20515 0.04638 161 3S -0.00009 -0.00002 -0.00002 -0.25019 0.34619 162 3PX 0.00008 0.00001 0.00003 0.28570 -0.43447 163 3PY 0.09054 -0.00379 0.05824 0.00000 0.00000 164 3PZ 0.00006 0.00003 0.00001 0.28262 -0.23618 165 4XX -0.00001 0.00000 0.00000 0.00338 0.03106 166 4YY 0.00000 0.00000 0.00000 0.03158 -0.00684 167 4ZZ 0.00001 0.00000 0.00000 0.05542 -0.00411 168 4XY 0.00379 0.01179 0.00075 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.01316 0.00648 170 4YZ -0.02507 -0.00959 0.02466 0.00000 0.00000 171 21 H 1S -0.00005 0.00002 0.00000 0.23240 0.22348 172 2S 0.00013 0.00001 0.00003 0.21670 -0.56792 173 22 H 1S 0.00001 0.00002 0.00002 0.38371 0.12112 174 2S -0.00005 -0.00004 -0.00002 -0.39259 0.12241 175 23 O 1S -0.00002 -0.00393 -0.00838 0.00373 0.00483 176 2S -0.05859 -0.01928 -0.01434 0.14645 0.05330 177 2PX -0.02895 -0.01896 -0.05679 -0.12600 -0.05978 178 2PY -0.08760 -0.04846 0.04705 -0.07682 -0.02731 179 2PZ -0.02081 -0.01342 -0.12406 0.10911 0.09655 180 3S 0.25462 0.21270 0.09290 -0.26234 -0.19512 181 3PX 0.06846 0.11675 0.14769 0.07079 0.03293 182 3PY 0.03041 0.00024 -0.14313 0.10193 0.05904 183 3PZ -0.03679 0.02208 0.17698 -0.15022 -0.09150 184 4XX -0.01474 -0.01145 -0.00999 0.04523 0.01266 185 4YY -0.00091 0.00545 -0.01254 0.03737 0.02018 186 4ZZ -0.03348 -0.01902 -0.00331 0.04901 0.02182 187 4XY 0.00012 -0.00238 -0.01946 0.03540 -0.00193 188 4XZ 0.00786 0.00219 0.03201 -0.01146 0.00067 189 4YZ 0.01224 0.00210 -0.01516 -0.00456 -0.00811 96 97 98 99 100 V V V V V Eigenvalues -- 0.86754 0.88028 0.89900 0.91604 0.92073 1 1 C 1S 0.02952 -0.01539 -0.01321 -0.00800 -0.00130 2 2S -0.39066 0.20121 -0.00053 -0.00676 -0.03541 3 2PX -0.00823 0.04000 0.05607 0.05271 0.17704 4 2PY 0.49434 -0.15515 -0.21024 -0.10796 -0.03904 5 2PZ 0.07813 0.09011 -0.04710 -0.07720 -0.04368 6 3S 0.82580 -0.43779 -0.11517 0.12659 0.22900 7 3PX -0.38241 -1.59844 -0.15596 -0.01674 -1.72226 8 3PY -1.07436 0.41132 0.63322 0.33621 -0.01505 9 3PZ -0.22425 -0.29482 0.57821 0.37383 0.49195 10 4XX -0.06878 0.02132 -0.00096 0.01887 -0.02359 11 4YY 0.11072 -0.02926 0.01744 0.00070 -0.02516 12 4ZZ -0.06435 0.02014 -0.02784 -0.01917 0.05042 13 4XY -0.00317 -0.01884 -0.01552 0.00707 0.03876 14 4XZ 0.01744 0.04952 -0.00839 -0.01820 0.08196 15 4YZ 0.00883 -0.00820 0.02008 0.00926 -0.02893 16 2 C 1S -0.00785 -0.02770 -0.00374 -0.00456 -0.00086 17 2S 0.18255 0.07263 -0.55890 0.13196 -0.32133 18 2PX -0.07876 -0.04869 -0.07614 -0.10238 -0.05680 19 2PY 0.10484 -0.03882 -0.22833 0.03275 -0.22352 20 2PZ -0.31616 -0.57025 0.47511 -0.30479 0.02353 21 3S -0.35710 0.37913 1.32842 -0.45400 1.12183 22 3PX 0.37604 0.72493 0.09144 0.33313 0.20771 23 3PY -0.17095 0.30578 0.63584 -0.10967 1.04648 24 3PZ 0.99299 2.28333 -1.09079 0.33464 0.98092 25 4XX 0.01340 0.00901 -0.07628 -0.03136 -0.04057 26 4YY 0.01665 0.00335 -0.03242 0.03081 -0.02836 27 4ZZ -0.01775 0.00053 0.00420 0.00372 0.06008 28 4XY 0.02822 -0.00620 -0.04142 -0.02665 -0.00442 29 4XZ 0.00507 0.00105 0.03738 0.01396 -0.00020 30 4YZ 0.03141 0.01025 -0.02681 0.05494 -0.03509 31 3 H 1S -0.15407 -0.17395 0.21359 -0.22442 0.38924 32 2S 0.88447 1.26109 -1.26814 0.54305 -0.40078 33 4 C 1S 0.00785 0.02770 -0.00374 -0.00456 0.00085 34 2S -0.18255 -0.07257 -0.55890 0.13195 0.32123 35 2PX 0.07877 0.04871 -0.07613 -0.10240 0.05681 36 2PY 0.10483 -0.03886 0.22832 -0.03273 -0.22350 37 2PZ 0.31618 0.57021 0.47513 -0.30481 -0.02355 38 3S 0.35712 -0.37926 1.32838 -0.45397 -1.12159 39 3PX -0.37605 -0.72495 0.09139 0.33318 -0.20764 40 3PY -0.17092 0.30594 -0.63583 0.10958 1.04648 41 3PZ -0.99302 -2.28323 -1.09083 0.33474 -0.98087 42 4XX -0.01340 -0.00900 -0.07628 -0.03136 0.04056 43 4YY -0.01665 -0.00334 -0.03242 0.03081 0.02836 44 4ZZ 0.01775 -0.00053 0.00420 0.00371 -0.06009 45 4XY 0.02822 -0.00620 0.04142 0.02664 -0.00444 46 4XZ -0.00506 -0.00105 0.03739 0.01396 0.00019 47 4YZ 0.03141 0.01023 0.02681 -0.05494 -0.03509 48 5 H 1S 0.15405 0.17390 0.21361 -0.22441 -0.38925 49 2S -0.88448 -1.26095 -1.26817 0.54307 0.40071 50 6 H 1S 0.43974 -0.11322 -0.08866 -0.07569 -0.03723 51 2S -1.38440 0.52756 0.38236 0.23140 0.12596 52 7 C 1S -0.00605 -0.00286 0.01034 0.01093 -0.00767 53 2S -0.01657 0.10386 0.07679 0.06310 0.24932 54 2PX 0.12129 -0.29713 0.20591 0.45754 0.23661 55 2PY 0.15451 0.03540 -0.00375 -0.02230 -0.14494 56 2PZ -0.04925 0.18557 0.01064 0.03908 0.12763 57 3S 0.12181 -0.33107 -0.53994 -0.47696 -0.65882 58 3PX -0.22983 1.13267 -0.52875 -0.60837 -0.06867 59 3PY -0.44988 -0.05309 0.13649 0.16260 0.72061 60 3PZ -0.07012 -0.72307 0.14065 0.08356 -0.00298 61 4XX -0.01077 0.00428 0.02174 0.03275 0.00679 62 4YY -0.01369 0.00461 -0.00934 -0.01144 0.02497 63 4ZZ 0.01481 -0.00101 0.00112 -0.00377 -0.00705 64 4XY 0.01189 0.00275 -0.02249 0.08693 0.03500 65 4XZ -0.03320 -0.05020 -0.01705 -0.01919 -0.10288 66 4YZ -0.03463 0.01877 -0.04228 -0.02329 0.02261 67 8 H 1S 0.08672 0.08204 0.10469 0.37893 0.17614 68 2S -0.35623 0.68254 -0.30306 -0.59591 -0.07874 69 9 H 1S -0.10174 -0.04450 0.17243 -0.17481 -0.41366 70 2S 0.11651 -0.03298 0.21538 0.58420 0.87980 71 10 C 1S 0.00606 0.00287 0.01034 0.01093 0.00767 72 2S 0.01657 -0.10388 0.07681 0.06315 -0.24942 73 2PX -0.12126 0.29711 0.20598 0.45758 -0.23655 74 2PY 0.15450 0.03540 0.00376 0.02232 -0.14495 75 2PZ 0.04926 -0.18560 0.01065 0.03910 -0.12769 76 3S -0.12185 0.33106 -0.53999 -0.47705 0.65892 77 3PX 0.22975 -1.13265 -0.52894 -0.60844 0.06854 78 3PY -0.44990 -0.05318 -0.13655 -0.16267 0.72057 79 3PZ 0.07010 0.72311 0.14064 0.08352 0.00310 80 4XX 0.01077 -0.00428 0.02174 0.03275 -0.00678 81 4YY 0.01370 -0.00462 -0.00934 -0.01144 -0.02499 82 4ZZ -0.01482 0.00101 0.00113 -0.00376 0.00705 83 4XY 0.01189 0.00275 0.02249 -0.08693 0.03500 84 4XZ 0.03319 0.05020 -0.01705 -0.01921 0.10288 85 4YZ -0.03463 0.01878 0.04228 0.02328 0.02261 86 11 H 1S -0.08669 -0.08202 0.10470 0.37893 -0.17609 87 2S 0.35617 -0.68254 -0.30317 -0.59593 0.07862 88 12 H 1S 0.10175 0.04457 0.17239 -0.17487 0.41373 89 2S -0.11646 0.03290 0.21553 0.58434 -0.87985 90 13 C 1S -0.00143 0.00009 -0.00345 0.00544 -0.00066 91 2S -0.09720 -0.05389 -0.24837 -0.13511 -0.43865 92 2PX -0.05928 0.25620 0.07071 -0.24344 -0.09656 93 2PY 0.16184 -0.18798 0.06688 0.14977 0.11891 94 2PZ 0.09852 -0.04501 -0.05199 0.11417 0.06425 95 3S 0.00064 0.43376 0.58985 0.59595 1.37064 96 3PX -0.04657 -1.23285 -0.00158 0.54708 -0.44181 97 3PY -0.67554 -0.13821 -0.38512 -0.46223 -0.95834 98 3PZ 0.02196 0.61846 0.04070 -0.24396 0.32750 99 4XX 0.01196 -0.02392 0.00271 0.01508 -0.00443 100 4YY -0.04540 0.03113 -0.01201 0.00835 -0.03323 101 4ZZ 0.00541 0.01236 -0.02223 -0.05565 -0.02944 102 4XY -0.03226 0.01155 0.00850 -0.02590 -0.01352 103 4XZ -0.00452 0.00680 0.04721 -0.01209 -0.01373 104 4YZ 0.02060 -0.00048 -0.03097 -0.00926 0.00937 105 14 H 1S 0.06270 -0.09067 -0.13195 0.09971 0.20827 106 2S -0.31055 0.64833 -0.10636 -0.72398 -0.55133 107 15 C 1S -0.02952 0.01539 -0.01321 -0.00800 0.00130 108 2S 0.39066 -0.20121 -0.00055 -0.00677 0.03537 109 2PX 0.00823 -0.04001 0.05608 0.05273 -0.17704 110 2PY 0.49435 -0.15516 0.21023 0.10797 -0.03909 111 2PZ -0.07810 -0.09013 -0.04709 -0.07719 0.04365 112 3S -0.82579 0.43783 -0.11511 0.12664 -0.22897 113 3PX 0.38244 1.59845 -0.15597 -0.01686 1.72233 114 3PY -1.07439 0.41134 -0.63322 -0.33623 -0.01488 115 3PZ 0.22422 0.29492 0.57822 0.37382 -0.49180 116 4XX 0.06878 -0.02132 -0.00096 0.01887 0.02359 117 4YY -0.11073 0.02926 0.01744 0.00070 0.02516 118 4ZZ 0.06435 -0.02015 -0.02784 -0.01916 -0.05043 119 4XY -0.00317 -0.01884 0.01551 -0.00707 0.03875 120 4XZ -0.01744 -0.04952 -0.00838 -0.01820 -0.08195 121 4YZ 0.00881 -0.00820 -0.02008 -0.00926 -0.02893 122 16 H 1S -0.43974 0.11323 -0.08865 -0.07570 0.03721 123 2S 1.38441 -0.52758 0.38231 0.23139 -0.12604 124 17 C 1S 0.00142 -0.00009 -0.00345 0.00544 0.00066 125 2S 0.09722 0.05394 -0.24837 -0.13514 0.43858 126 2PX 0.05928 -0.25621 0.07070 -0.24345 0.09651 127 2PY 0.16185 -0.18798 -0.06691 -0.14980 0.11889 128 2PZ -0.09852 0.04497 -0.05198 0.11417 -0.06423 129 3S -0.00068 -0.43383 0.58981 0.59604 -1.37050 130 3PX 0.04656 1.23284 -0.00155 0.54708 0.44188 131 3PY -0.67555 -0.13817 0.38524 0.46234 -0.95828 132 3PZ -0.02198 -0.61845 0.04069 -0.24392 -0.32759 133 4XX -0.01196 0.02392 0.00272 0.01508 0.00443 134 4YY 0.04539 -0.03113 -0.01202 0.00834 0.03322 135 4ZZ -0.00541 -0.01235 -0.02223 -0.05565 0.02943 136 4XY -0.03227 0.01155 -0.00850 0.02590 -0.01350 137 4XZ 0.00452 -0.00681 0.04720 -0.01209 0.01372 138 4YZ 0.02061 -0.00048 0.03097 0.00926 0.00938 139 18 H 1S -0.06271 0.09066 -0.13194 0.09973 -0.20822 140 2S 0.31060 -0.64828 -0.10643 -0.72404 0.55121 141 19 O 1S 0.00185 -0.00340 -0.00124 -0.00188 -0.00536 142 2S -0.04218 0.07504 0.05195 -0.01168 -0.10929 143 2PX 0.04206 0.05488 -0.14079 -0.04531 -0.00603 144 2PY 0.05450 -0.05100 0.05681 0.10057 0.00059 145 2PZ 0.05565 0.09321 0.05712 0.03690 0.12883 146 3S 0.00067 0.07879 -0.01542 0.07677 0.53262 147 3PX -0.02853 0.14424 0.21572 0.26102 0.23296 148 3PY -0.03915 0.03886 0.06974 -0.12883 -0.05037 149 3PZ 0.05426 0.10344 0.05803 -0.08210 -0.13413 150 4XX -0.00664 0.03521 0.00500 0.01716 -0.01326 151 4YY -0.00694 0.01701 0.02714 -0.03276 -0.05749 152 4ZZ -0.02411 0.01538 0.01652 -0.00522 -0.01612 153 4XY -0.00055 0.01505 -0.02125 -0.00848 -0.00994 154 4XZ 0.02159 -0.01524 0.00026 0.00235 -0.01773 155 4YZ 0.00724 0.00105 0.02071 0.01064 -0.01204 156 20 C 1S 0.00000 0.00000 0.01633 0.00515 0.00000 157 2S 0.00002 0.00000 0.22716 -0.34369 -0.00005 158 2PX 0.00000 -0.00001 0.21580 0.37581 0.00003 159 2PY 0.02996 0.00627 0.00000 0.00001 -0.02373 160 2PZ 0.00000 -0.00001 0.09295 0.10709 0.00001 161 3S -0.00004 0.00000 -0.36205 1.04042 0.00013 162 3PX 0.00000 0.00000 -0.22556 -0.86516 -0.00012 163 3PY -0.03894 -0.06013 -0.00001 0.00000 -0.05493 164 3PZ 0.00000 0.00002 -0.20754 -0.58760 0.00002 165 4XX 0.00000 0.00000 0.02658 -0.01442 0.00000 166 4YY 0.00000 0.00000 0.04588 0.00622 -0.00001 167 4ZZ 0.00000 0.00000 -0.01519 -0.00545 0.00000 168 4XY 0.00091 0.00895 0.00000 0.00000 -0.00059 169 4XZ 0.00000 0.00000 -0.01894 0.01156 -0.00001 170 4YZ 0.01453 -0.01385 0.00000 0.00000 0.00392 171 21 H 1S 0.00000 -0.00001 0.25526 0.10860 0.00000 172 2S 0.00001 0.00001 -0.23046 -0.95671 -0.00009 173 22 H 1S 0.00000 0.00002 -0.07489 0.09585 0.00002 174 2S 0.00001 -0.00003 0.39037 0.22252 -0.00005 175 23 O 1S -0.00185 0.00340 -0.00124 -0.00188 0.00536 176 2S 0.04218 -0.07502 0.05193 -0.01168 0.10929 177 2PX -0.04207 -0.05487 -0.14079 -0.04531 0.00600 178 2PY 0.05450 -0.05099 -0.05682 -0.10057 0.00062 179 2PZ -0.05563 -0.09320 0.05711 0.03688 -0.12880 180 3S -0.00066 -0.07878 -0.01537 0.07678 -0.53258 181 3PX 0.02855 -0.14422 0.21572 0.26104 -0.23289 182 3PY -0.03915 0.03886 -0.06972 0.12885 -0.05045 183 3PZ -0.05428 -0.10347 0.05803 -0.08208 0.13407 184 4XX 0.00664 -0.03520 0.00499 0.01717 0.01325 185 4YY 0.00694 -0.01700 0.02713 -0.03276 0.05751 186 4ZZ 0.02411 -0.01538 0.01651 -0.00522 0.01611 187 4XY -0.00055 0.01506 0.02125 0.00849 -0.00994 188 4XZ -0.02159 0.01523 0.00027 0.00235 0.01774 189 4YZ 0.00724 0.00105 -0.02071 -0.01064 -0.01203 101 102 103 104 105 V V V V V Eigenvalues -- 0.93372 0.94090 0.94859 0.96365 1.02684 1 1 C 1S 0.00345 0.00163 -0.00157 -0.00762 -0.00264 2 2S -0.15052 0.17514 0.25185 -0.63634 -0.00590 3 2PX -0.07027 -0.09304 0.11061 0.01495 0.01716 4 2PY 0.40195 -0.05153 -0.16399 0.41081 0.13021 5 2PZ 0.00583 0.03664 -0.02774 0.00399 0.01712 6 3S 0.29699 0.06695 -1.30745 1.75716 0.13102 7 3PX 0.47610 0.00310 -0.77722 -0.13317 -0.36321 8 3PY -0.96397 0.37485 0.33404 -0.35616 0.10209 9 3PZ 0.11518 -0.00083 0.33507 -0.08857 -0.03704 10 4XX -0.01094 0.01813 0.00410 -0.08431 -0.00709 11 4YY -0.01495 0.00986 0.01472 0.06240 0.01256 12 4ZZ -0.00941 0.01289 -0.01728 -0.06867 -0.01722 13 4XY 0.02858 -0.02558 0.02670 -0.02932 -0.00516 14 4XZ 0.02535 -0.02921 0.02478 -0.01306 0.00060 15 4YZ 0.00219 0.00148 -0.00989 0.00198 -0.00254 16 2 C 1S -0.01384 0.00985 -0.00421 -0.00337 0.00419 17 2S -0.27666 0.19713 0.00884 0.04459 0.07586 18 2PX 0.05754 -0.13441 0.02034 0.03753 0.01514 19 2PY -0.06335 0.00919 -0.02057 -0.09390 0.00978 20 2PZ 0.10792 0.17972 0.01420 0.00920 0.02698 21 3S 0.87348 -0.19317 0.06033 -0.28319 -0.24193 22 3PX 0.23655 0.02117 -0.20985 -0.26991 -0.12557 23 3PY 0.09896 -0.09727 0.06791 0.00595 -0.08839 24 3PZ 0.00752 -0.26209 0.00641 -0.13153 -0.07866 25 4XX -0.01478 0.04790 0.00099 -0.02581 0.02194 26 4YY -0.02390 -0.01833 -0.00036 0.01810 -0.01890 27 4ZZ -0.01366 0.02618 -0.00908 -0.00986 0.01357 28 4XY 0.09389 -0.05914 -0.00121 -0.07655 -0.00160 29 4XZ -0.03418 -0.01569 0.02352 0.03909 -0.01451 30 4YZ 0.00903 0.01671 -0.01263 -0.02240 -0.00914 31 3 H 1S 0.03725 0.09173 -0.02817 -0.01057 0.06122 32 2S -0.24162 -0.14324 -0.00516 -0.05195 -0.05174 33 4 C 1S -0.01384 0.00985 0.00421 -0.00337 0.00420 34 2S -0.27672 0.19716 -0.00885 0.04459 0.07607 35 2PX 0.05753 -0.13439 -0.02034 0.03752 0.01525 36 2PY 0.06340 -0.00922 -0.02056 0.09389 -0.00971 37 2PZ 0.10793 0.17972 -0.01415 0.00921 0.02697 38 3S 0.87372 -0.19329 -0.06029 -0.28314 -0.24314 39 3PX 0.23663 0.02106 0.20982 -0.26997 -0.12583 40 3PY -0.09921 0.09740 0.06792 -0.00588 0.08777 41 3PZ 0.00770 -0.26217 -0.00647 -0.13152 -0.07901 42 4XX -0.01478 0.04791 -0.00099 -0.02581 0.02193 43 4YY -0.02391 -0.01833 0.00035 0.01810 -0.01890 44 4ZZ -0.01365 0.02617 0.00908 -0.00986 0.01355 45 4XY -0.09389 0.05914 -0.00120 0.07654 0.00161 46 4XZ -0.03418 -0.01568 -0.02352 0.03910 -0.01446 47 4YZ -0.00903 -0.01672 -0.01263 0.02241 0.00914 48 5 H 1S 0.03731 0.09169 0.02820 -0.01056 0.06115 49 2S -0.24169 -0.14320 0.00509 -0.05196 -0.05175 50 6 H 1S 0.11578 0.07571 -0.07923 0.48461 0.13529 51 2S -0.73233 0.21952 0.44290 -1.12715 -0.10770 52 7 C 1S 0.00531 0.00997 0.02916 -0.00926 0.00239 53 2S -0.28432 0.41230 -0.61320 0.34514 -0.44591 54 2PX -0.01081 -0.15632 0.10426 0.06934 -0.07687 55 2PY 0.08528 -0.02613 0.21333 -0.00108 0.27715 56 2PZ -0.21576 0.02185 -0.26607 0.12311 -0.33407 57 3S 0.50658 -0.86755 1.21796 -0.74030 1.44935 58 3PX -0.07576 0.30156 0.03287 -0.07775 0.15919 59 3PY 0.10204 0.13536 -0.41973 0.03099 -0.58846 60 3PZ 0.09702 -0.06080 0.45221 -0.07450 0.66979 61 4XX 0.03894 0.00182 0.05499 -0.04881 0.00459 62 4YY -0.06701 0.04177 -0.04367 0.07467 -0.04742 63 4ZZ -0.02328 0.03044 -0.07047 0.01202 -0.01872 64 4XY -0.07128 0.01622 0.01815 0.00738 0.10200 65 4XZ 0.00159 0.01328 -0.02410 0.00427 -0.01717 66 4YZ 0.00798 0.00245 -0.01629 -0.01047 -0.04345 67 8 H 1S 0.06447 0.00811 0.54150 -0.18424 0.43420 68 2S -0.04277 0.47572 -0.98442 0.28323 -1.18236 69 9 H 1S 0.32041 0.03962 0.33363 -0.22401 0.10531 70 2S -0.42324 0.08241 -0.72445 0.40883 -0.69981 71 10 C 1S 0.00531 0.00998 -0.02915 -0.00926 0.00239 72 2S -0.28431 0.41217 0.61328 0.34506 -0.44590 73 2PX -0.01078 -0.15634 -0.10429 0.06935 -0.07685 74 2PY -0.08525 0.02608 0.21331 0.00105 -0.27710 75 2PZ -0.21575 0.02180 0.26608 0.12307 -0.33409 76 3S 0.50653 -0.86726 -1.21810 -0.74015 1.44952 77 3PX -0.07565 0.30160 -0.03282 -0.07781 0.15916 78 3PY -0.10215 -0.13527 -0.41972 -0.03094 0.58837 79 3PZ 0.09697 -0.06071 -0.45226 -0.07441 0.66974 80 4XX 0.03894 0.00183 -0.05499 -0.04880 0.00459 81 4YY -0.06701 0.04176 0.04368 0.07466 -0.04743 82 4ZZ -0.02328 0.03043 0.07047 0.01201 -0.01869 83 4XY 0.07127 -0.01622 0.01815 -0.00738 -0.10199 84 4XZ 0.00158 0.01329 0.02410 0.00427 -0.01718 85 4YZ -0.00799 -0.00244 -0.01629 0.01048 0.04344 86 11 H 1S 0.06454 0.00817 -0.54151 -0.18419 0.43418 87 2S -0.04275 0.47561 0.98452 0.28308 -1.18231 88 12 H 1S 0.32036 0.03972 -0.33363 -0.22396 0.10530 89 2S -0.42314 0.08218 0.72446 0.40873 -0.69979 90 13 C 1S 0.00681 0.00274 -0.00053 -0.00440 -0.00749 91 2S -0.12721 0.21842 -0.01053 -0.19771 -0.16348 92 2PX -0.15806 -0.03653 0.01880 -0.06286 -0.08578 93 2PY 0.05630 0.00644 0.20261 0.15165 0.09444 94 2PZ 0.03537 0.02103 -0.03791 0.06143 0.05570 95 3S 0.08542 -0.27628 -0.25303 0.38866 0.62320 96 3PX 0.11539 0.18415 -0.65918 0.27065 0.12885 97 3PY 0.20400 -0.14442 -1.20574 -0.31242 -0.34227 98 3PZ -0.02508 -0.09659 0.44333 -0.16105 -0.02770 99 4XX 0.02460 0.00140 0.02756 -0.01966 -0.00749 100 4YY -0.02367 0.03245 -0.03685 -0.00440 -0.00811 101 4ZZ -0.00983 -0.01181 0.00540 -0.02135 -0.01639 102 4XY -0.05467 0.01932 -0.00934 -0.02526 0.00988 103 4XZ -0.01796 0.01157 -0.02668 0.01305 0.01236 104 4YZ 0.00346 -0.00879 0.00376 0.02571 -0.00427 105 14 H 1S 0.25593 -0.10653 0.14775 -0.01748 -0.01565 106 2S -0.28472 0.01433 -0.15241 -0.38034 -0.28990 107 15 C 1S 0.00345 0.00163 0.00157 -0.00762 -0.00264 108 2S -0.15049 0.17517 -0.25190 -0.63633 -0.00584 109 2PX -0.07022 -0.09305 -0.11063 0.01496 0.01716 110 2PY -0.40192 0.05155 -0.16407 -0.41080 -0.13019 111 2PZ 0.00580 0.03663 0.02774 0.00395 0.01717 112 3S 0.29686 0.06677 1.30767 1.75709 0.13069 113 3PX 0.47563 0.00319 0.77725 -0.13319 -0.36295 114 3PY 0.96394 -0.37489 0.33414 0.35613 -0.10186 115 3PZ 0.11531 -0.00081 -0.33507 -0.08847 -0.03726 116 4XX -0.01094 0.01813 -0.00411 -0.08431 -0.00710 117 4YY -0.01495 0.00986 -0.01471 0.06240 0.01254 118 4ZZ -0.00940 0.01289 0.01728 -0.06868 -0.01720 119 4XY -0.02860 0.02559 0.02671 0.02932 0.00516 120 4XZ 0.02537 -0.02921 -0.02478 -0.01306 0.00058 121 4YZ -0.00218 -0.00149 -0.00989 -0.00196 0.00253 122 16 H 1S 0.11576 0.07569 0.07931 0.48460 0.13524 123 2S -0.73225 0.21957 -0.44305 -1.12713 -0.10765 124 17 C 1S 0.00681 0.00274 0.00053 -0.00440 -0.00749 125 2S -0.12730 0.21845 0.01053 -0.19768 -0.16364 126 2PX -0.15807 -0.03652 -0.01883 -0.06285 -0.08582 127 2PY -0.05633 -0.00645 0.20259 -0.15168 -0.09436 128 2PZ 0.03537 0.02102 0.03794 0.06141 0.05572 129 3S 0.08570 -0.27642 0.25302 0.38852 0.62402 130 3PX 0.11521 0.18413 0.65926 0.27059 0.12907 131 3PY -0.20372 0.14448 -1.20567 0.31257 0.34164 132 3PZ -0.02497 -0.09658 -0.44345 -0.16100 -0.02772 133 4XX 0.02460 0.00140 -0.02756 -0.01965 -0.00750 134 4YY -0.02367 0.03245 0.03685 -0.00440 -0.00810 135 4ZZ -0.00983 -0.01181 -0.00540 -0.02135 -0.01641 136 4XY 0.05467 -0.01932 -0.00934 0.02526 -0.00989 137 4XZ -0.01797 0.01157 0.02668 0.01305 0.01238 138 4YZ -0.00347 0.00879 0.00376 -0.02570 0.00427 139 18 H 1S 0.25598 -0.10653 -0.14775 -0.01747 -0.01566 140 2S -0.28481 0.01434 0.15236 -0.38034 -0.28994 141 19 O 1S -0.00705 0.01145 0.00006 0.00375 0.00460 142 2S -0.09280 -0.10066 0.02296 0.04347 -0.07580 143 2PX -0.00011 0.14325 0.13623 -0.07471 0.02468 144 2PY -0.01323 0.37356 0.00614 0.10420 0.11095 145 2PZ 0.05772 -0.13296 0.15030 0.03985 -0.13753 146 3S 0.10417 -0.13147 -0.02712 -0.03623 -0.01673 147 3PX 0.05790 -0.19046 -0.12413 0.06109 -0.15198 148 3PY 0.02490 -0.64532 -0.01506 -0.08290 -0.25700 149 3PZ -0.09131 0.06741 -0.21757 -0.03292 0.13645 150 4XX -0.05052 -0.01856 0.04103 0.01721 -0.03064 151 4YY 0.02584 -0.07065 0.00196 0.00009 -0.04168 152 4ZZ -0.07408 -0.03130 -0.03358 0.03264 0.00066 153 4XY 0.03360 0.02819 0.00240 -0.04839 0.02735 154 4XZ 0.04236 -0.02166 0.00688 -0.00707 -0.01377 155 4YZ -0.04750 0.00104 -0.00280 0.02231 0.03769 156 20 C 1S -0.00063 0.00675 0.00000 0.02489 -0.00023 157 2S -0.76702 -0.53845 -0.00004 0.46022 0.43849 158 2PX 0.22605 0.17505 0.00000 -0.03264 -0.33665 159 2PY 0.00001 0.00000 0.04325 -0.00001 0.00007 160 2PZ -0.17387 -0.37111 -0.00003 -0.01532 0.07573 161 3S 1.84203 1.73964 0.00013 -0.90960 -1.36939 162 3PX -0.61671 0.47815 0.00005 0.19040 1.12201 163 3PY 0.00000 0.00002 -0.19373 0.00003 -0.00023 164 3PZ 0.45613 0.33287 0.00005 0.02934 -0.39314 165 4XX -0.02021 0.00057 0.00000 0.00306 0.09499 166 4YY -0.11436 0.02154 0.00000 0.07036 0.07463 167 4ZZ 0.05371 -0.02039 0.00000 0.01822 -0.11486 168 4XY 0.00000 0.00000 0.04744 0.00000 0.00000 169 4XZ -0.05312 0.07391 0.00000 0.00675 0.02779 170 4YZ 0.00000 0.00000 0.04466 0.00000 -0.00002 171 21 H 1S 0.09682 0.36466 0.00002 0.05094 0.07876 172 2S -0.78073 -0.35033 -0.00001 0.36899 0.73094 173 22 H 1S 0.35050 0.27560 0.00002 0.04166 -0.48029 174 2S -1.06933 -0.89756 -0.00010 0.12452 1.32848 175 23 O 1S -0.00705 0.01145 -0.00006 0.00374 0.00460 176 2S -0.09281 -0.10064 -0.02299 0.04348 -0.07605 177 2PX -0.00009 0.14325 -0.13621 -0.07472 0.02485 178 2PY 0.01324 -0.37355 0.00608 -0.10419 -0.11113 179 2PZ 0.05776 -0.13297 -0.15032 0.03986 -0.13750 180 3S 0.10426 -0.13153 0.02711 -0.03623 -0.01621 181 3PX 0.05793 -0.19049 0.12410 0.06112 -0.15235 182 3PY -0.02489 0.64530 -0.01496 0.08288 0.25733 183 3PZ -0.09135 0.06741 0.21758 -0.03294 0.13644 184 4XX -0.05052 -0.01855 -0.04104 0.01721 -0.03071 185 4YY 0.02583 -0.07064 -0.00197 0.00009 -0.04173 186 4ZZ -0.07408 -0.03130 0.03357 0.03263 0.00055 187 4XY -0.03360 -0.02819 0.00240 0.04839 -0.02736 188 4XZ 0.04236 -0.02166 -0.00688 -0.00706 -0.01375 189 4YZ 0.04751 -0.00104 -0.00280 -0.02231 -0.03769 106 107 108 109 110 V V V V V Eigenvalues -- 1.03205 1.08793 1.10654 1.11225 1.16006 1 1 C 1S -0.00096 0.02185 -0.02604 -0.00679 0.03066 2 2S -0.11661 0.18372 -0.44440 -0.07449 0.57533 3 2PX -0.00600 -0.03025 -0.07359 0.14033 0.14619 4 2PY 0.03080 -0.10369 -0.06065 0.09406 0.01851 5 2PZ -0.11158 0.00951 -0.00410 -0.08098 -0.09120 6 3S 0.64144 -1.39505 1.38669 0.10264 -1.74392 7 3PX -0.47269 -0.03316 0.18360 0.22512 -1.02431 8 3PY 0.41512 0.41406 0.46609 -0.34218 0.29009 9 3PZ 0.41987 0.24693 -0.32489 0.29461 0.75782 10 4XX 0.00865 -0.03857 0.01794 0.01497 -0.02764 11 4YY 0.03426 0.09638 0.00654 -0.03299 0.04539 12 4ZZ -0.03048 -0.00877 -0.09069 -0.01024 0.05345 13 4XY 0.00350 0.04140 0.04383 -0.00504 0.03222 14 4XZ 0.04479 -0.00139 0.06409 -0.05375 0.07789 15 4YZ -0.01920 -0.01720 0.08352 0.01840 -0.01276 16 2 C 1S -0.01632 -0.01242 0.02363 0.00731 0.02857 17 2S -0.32735 -0.29065 0.17458 0.15624 0.54173 18 2PX -0.18525 0.06893 0.00694 -0.02895 0.13320 19 2PY 0.11096 0.02643 -0.12532 0.08851 -0.15755 20 2PZ 0.00372 0.07478 0.08903 0.11350 0.05829 21 3S 2.06111 0.90872 -0.28988 -0.30411 -0.57587 22 3PX 0.42539 -0.45759 -0.53471 -0.35341 -0.07724 23 3PY -1.08853 -0.73464 0.28167 -0.41183 0.41833 24 3PZ 0.78187 -0.61947 -0.45365 -0.66830 -0.21204 25 4XX 0.00363 -0.02474 -0.01525 0.07844 0.09861 26 4YY -0.00855 -0.00654 0.06247 0.00850 0.07489 27 4ZZ 0.03115 -0.01074 0.01754 -0.05686 -0.06230 28 4XY 0.01121 0.00566 -0.01340 0.01531 0.00623 29 4XZ -0.08218 0.03935 -0.01714 0.01637 0.01482 30 4YZ 0.00182 0.00659 0.10361 -0.00920 -0.04456 31 3 H 1S 0.15927 -0.05400 -0.01962 -0.09934 0.02928 32 2S 0.08755 -0.33468 -0.17561 -0.01739 0.05293 33 4 C 1S 0.01631 0.01242 0.02363 -0.00732 0.02857 34 2S 0.32732 0.29062 0.17457 -0.15628 0.54177 35 2PX 0.18524 -0.06893 0.00694 0.02895 0.13322 36 2PY 0.11097 0.02643 0.12534 0.08848 0.15754 37 2PZ -0.00373 -0.07479 0.08904 -0.11352 0.05820 38 3S -2.06102 -0.90866 -0.28996 0.30412 -0.57591 39 3PX -0.42533 0.45763 -0.53447 0.35352 -0.07776 40 3PY -1.08852 -0.73468 -0.28188 -0.41177 -0.41806 41 3PZ -0.78189 0.61946 -0.45375 0.66837 -0.21145 42 4XX -0.00363 0.02474 -0.01526 -0.07845 0.09859 43 4YY 0.00856 0.00653 0.06248 -0.00852 0.07489 44 4ZZ -0.03116 0.01074 0.01754 0.05686 -0.06225 45 4XY 0.01122 0.00565 0.01340 0.01529 -0.00624 46 4XZ 0.08219 -0.03936 -0.01713 -0.01636 0.01479 47 4YZ 0.00182 0.00659 -0.10360 -0.00918 0.04455 48 5 H 1S -0.15931 0.05401 -0.01966 0.09934 0.02942 49 2S -0.08752 0.33467 -0.17569 0.01744 0.05318 50 6 H 1S 0.07331 0.20403 -0.02798 -0.07876 0.26680 51 2S -0.07775 0.06282 -0.06034 -0.15945 0.30744 52 7 C 1S -0.00432 0.01104 -0.01901 -0.00211 0.01392 53 2S -0.07892 0.49809 -0.32957 0.12443 0.32655 54 2PX -0.03311 -0.01902 0.05365 0.05206 0.14991 55 2PY 0.06323 -0.06378 -0.00150 -0.07954 0.05192 56 2PZ -0.04151 0.15034 0.05877 0.09010 -0.05994 57 3S -0.13602 -1.66484 0.63014 -0.34953 -0.66856 58 3PX 0.03391 0.12603 -0.31109 -0.08221 -0.31894 59 3PY -0.09803 -0.31448 -0.19722 0.43984 0.01345 60 3PZ 0.31197 -0.56280 0.12094 -0.12125 0.13999 61 4XX 0.01425 0.01509 -0.05132 -0.00926 -0.00071 62 4YY -0.00417 0.02062 -0.03760 0.01141 0.02726 63 4ZZ -0.03822 0.02014 0.01774 0.00895 0.02247 64 4XY 0.00042 0.00076 -0.03175 -0.00030 -0.03813 65 4XZ -0.01566 0.00324 -0.07032 0.05395 -0.03456 66 4YZ -0.01221 0.00267 -0.09867 0.01031 -0.00578 67 8 H 1S 0.06359 -0.07231 -0.06838 -0.17787 -0.00341 68 2S -0.24129 0.58725 -0.42688 0.43001 -0.11271 69 9 H 1S 0.04160 -0.06450 -0.06030 -0.04300 0.12777 70 2S -0.14271 0.45789 -0.00478 0.22150 0.23023 71 10 C 1S 0.00432 -0.01104 -0.01901 0.00211 0.01393 72 2S 0.07920 -0.49806 -0.32960 -0.12434 0.32660 73 2PX 0.03314 0.01903 0.05362 -0.05207 0.14998 74 2PY 0.06338 -0.06376 0.00149 -0.07953 -0.05192 75 2PZ 0.04171 -0.15034 0.05875 -0.09011 -0.05993 76 3S 0.13514 1.66476 0.63028 0.34937 -0.66890 77 3PX -0.03396 -0.12603 -0.31093 0.08227 -0.31950 78 3PY -0.09834 -0.31454 0.19732 0.43979 -0.01359 79 3PZ -0.31237 0.56277 0.12094 0.12123 0.14002 80 4XX -0.01426 -0.01509 -0.05132 0.00927 -0.00070 81 4YY 0.00421 -0.02062 -0.03762 -0.01140 0.02726 82 4ZZ 0.03823 -0.02014 0.01775 -0.00894 0.02247 83 4XY 0.00047 0.00076 0.03175 -0.00029 0.03814 84 4XZ 0.01567 -0.00324 -0.07035 -0.05394 -0.03451 85 4YZ -0.01224 0.00267 0.09867 0.01029 0.00577 86 11 H 1S -0.06385 0.07231 -0.06832 0.17787 -0.00347 87 2S 0.24202 -0.58721 -0.42692 -0.42988 -0.11278 88 12 H 1S -0.04166 0.06451 -0.06033 0.04301 0.12793 89 2S 0.14310 -0.45786 -0.00485 -0.22148 0.23037 90 13 C 1S -0.00051 0.02392 -0.00051 -0.00048 -0.03956 91 2S 0.22950 0.96308 -0.01019 -0.13617 -0.62483 92 2PX 0.06064 0.16272 0.06332 -0.03069 0.01822 93 2PY 0.12813 0.22361 -0.01373 -0.02023 0.07407 94 2PZ -0.04761 -0.07434 -0.05380 0.02289 -0.04393 95 3S -1.28806 -3.99521 -0.50273 0.64918 2.17478 96 3PX -0.43671 -1.41110 0.17173 0.55386 -0.56139 97 3PY -1.04816 -1.92253 0.12485 0.27974 -0.70902 98 3PZ 0.10201 0.63347 -0.11273 -0.39097 0.30392 99 4XX 0.00217 0.10729 -0.08989 -0.01520 -0.05749 100 4YY -0.02475 -0.03073 0.00272 0.00624 -0.08522 101 4ZZ 0.03577 0.03138 0.07820 -0.00170 0.06398 102 4XY -0.01427 -0.05732 -0.02458 0.03559 0.02558 103 4XZ -0.02346 -0.06504 -0.06342 0.00144 0.05268 104 4YZ 0.00517 0.02879 0.03270 -0.01889 -0.01940 105 14 H 1S 0.02188 0.35121 -0.03825 -0.17437 -0.10206 106 2S 0.07008 0.55223 0.01612 -0.20414 -0.18450 107 15 C 1S 0.00096 -0.02185 -0.02603 0.00680 0.03066 108 2S 0.11662 -0.18371 -0.44438 0.07458 0.57533 109 2PX 0.00601 0.03026 -0.07361 -0.14033 0.14616 110 2PY 0.03084 -0.10369 0.06067 0.09404 -0.01848 111 2PZ 0.11157 -0.00951 -0.00407 0.08100 -0.09121 112 3S -0.64153 1.39501 1.38667 -0.10288 -1.74391 113 3PX 0.47280 0.03317 0.18355 -0.22512 -1.02409 114 3PY 0.41523 0.41410 -0.46608 -0.34206 -0.29030 115 3PZ -0.41980 -0.24689 -0.32514 -0.29462 0.75819 116 4XX -0.00865 0.03856 0.01794 -0.01497 -0.02766 117 4YY -0.03426 -0.09638 0.00655 0.03298 0.04539 118 4ZZ 0.03048 0.00877 -0.09070 0.01026 0.05347 119 4XY 0.00351 0.04140 -0.04383 -0.00504 -0.03219 120 4XZ -0.04479 0.00139 0.06410 0.05374 0.07786 121 4YZ -0.01921 -0.01721 -0.08352 0.01841 0.01281 122 16 H 1S -0.07336 -0.20404 -0.02798 0.07875 0.26683 123 2S 0.07778 -0.06281 -0.06031 0.15945 0.30749 124 17 C 1S 0.00052 -0.02392 -0.00051 0.00048 -0.03956 125 2S -0.22944 -0.96308 -0.01023 0.13618 -0.62478 126 2PX -0.06060 -0.16271 0.06332 0.03069 0.01822 127 2PY 0.12816 0.22360 0.01374 -0.02022 -0.07406 128 2PZ 0.04760 0.07436 -0.05379 -0.02288 -0.04396 129 3S 1.28784 3.99521 -0.50257 -0.64915 2.17449 130 3PX 0.43666 1.41111 0.17169 -0.55390 -0.56140 131 3PY -1.04826 -1.92248 -0.12493 0.27968 0.70908 132 3PZ -0.10207 -0.63361 -0.11272 0.39102 0.30404 133 4XX -0.00216 -0.10729 -0.08990 0.01521 -0.05746 134 4YY 0.02475 0.03073 0.00273 -0.00623 -0.08522 135 4ZZ -0.03577 -0.03138 0.07820 0.00168 0.06396 136 4XY -0.01427 -0.05732 0.02459 0.03558 -0.02557 137 4XZ 0.02345 0.06503 -0.06342 -0.00142 0.05270 138 4YZ 0.00518 0.02879 -0.03271 -0.01889 0.01940 139 18 H 1S -0.02188 -0.35120 -0.03823 0.17439 -0.10204 140 2S -0.06996 -0.55222 0.01612 0.20416 -0.18447 141 19 O 1S 0.00190 0.00536 0.00956 -0.00388 0.00231 142 2S 0.44221 0.05134 0.19747 0.11099 0.07844 143 2PX -0.30749 0.13592 -0.02319 0.20740 0.15079 144 2PY -0.32080 0.01726 -0.06118 -0.30872 -0.20325 145 2PZ -0.05537 0.07089 -0.46928 0.37976 0.04086 146 3S -0.88664 0.00047 -0.58201 -0.26836 -0.20622 147 3PX 0.66776 -0.27110 0.06377 -0.32940 -0.23246 148 3PY 0.58692 0.03279 0.10299 0.54741 0.39021 149 3PZ 0.03973 -0.15979 0.83256 -0.60802 -0.11665 150 4XX 0.11439 0.05849 0.12334 0.13105 0.03758 151 4YY 0.08799 0.03568 -0.01001 -0.03464 -0.05756 152 4ZZ 0.20925 -0.03530 0.07687 -0.00953 0.09943 153 4XY -0.01824 0.00902 -0.06249 -0.04501 0.00809 154 4XZ -0.04242 -0.00825 -0.00815 0.08303 -0.01765 155 4YZ -0.00290 -0.00095 -0.05027 0.01995 0.00435 156 20 C 1S 0.00000 0.00000 -0.02466 0.00000 -0.04168 157 2S -0.00011 -0.00001 -0.28123 0.00002 -0.57561 158 2PX 0.00009 0.00000 0.10803 -0.00002 -0.00983 159 2PY 0.26481 -0.02691 0.00001 0.08740 0.00001 160 2PZ -0.00003 0.00001 0.02706 0.00000 -0.05577 161 3S 0.00037 0.00001 0.36296 -0.00004 1.06222 162 3PX -0.00030 -0.00002 -0.30046 0.00003 0.20865 163 3PY -0.87679 0.14618 -0.00006 -0.14621 0.00009 164 3PZ 0.00014 -0.00001 -0.54720 0.00002 0.42446 165 4XX -0.00002 0.00000 -0.13629 0.00001 -0.04812 166 4YY -0.00002 0.00000 -0.00591 0.00000 -0.01398 167 4ZZ 0.00003 0.00000 0.02955 0.00000 -0.07792 168 4XY 0.00186 0.04449 0.00000 0.14407 0.00002 169 4XZ -0.00001 0.00000 0.13339 -0.00002 0.13384 170 4YZ -0.09835 0.05019 0.00001 0.07761 0.00001 171 21 H 1S -0.00002 0.00000 -0.00990 -0.00001 0.03476 172 2S -0.00020 -0.00001 -0.29400 0.00004 -0.15940 173 22 H 1S 0.00014 0.00000 0.06760 0.00000 -0.13493 174 2S -0.00040 0.00001 0.16608 0.00000 -0.43859 175 23 O 1S -0.00191 -0.00536 0.00957 0.00388 0.00230 176 2S -0.44217 -0.05134 0.19746 -0.11103 0.07838 177 2PX 0.30750 -0.13592 -0.02320 -0.20742 0.15071 178 2PY -0.32074 0.01727 0.06114 -0.30873 0.20322 179 2PZ 0.05546 -0.07087 -0.46939 -0.37970 0.04097 180 3S 0.88668 -0.00049 -0.58205 0.26848 -0.20592 181 3PX -0.66771 0.27110 0.06371 0.32943 -0.23219 182 3PY 0.58677 0.03276 -0.10291 0.54743 -0.39018 183 3PZ -0.03983 0.15977 0.83274 0.60790 -0.11684 184 4XX -0.11437 -0.05849 0.12332 -0.13107 0.03754 185 4YY -0.08797 -0.03568 -0.01000 0.03464 -0.05758 186 4ZZ -0.20925 0.03530 0.07687 0.00951 0.09943 187 4XY -0.01823 0.00902 0.06249 -0.04503 -0.00810 188 4XZ 0.04243 0.00825 -0.00816 -0.08303 -0.01767 189 4YZ -0.00288 -0.00095 0.05028 0.01995 -0.00437 111 112 113 114 115 V V V V V Eigenvalues -- 1.17478 1.19824 1.21352 1.25605 1.30468 1 1 C 1S -0.00227 -0.00360 0.01385 -0.01913 -0.01427 2 2S -0.05309 -0.12473 0.43828 -0.30697 -0.11352 3 2PX 0.01346 0.04335 0.13002 -0.00845 0.07793 4 2PY 0.04584 0.08807 -0.18781 -0.02969 0.36935 5 2PZ 0.02816 -0.00384 -0.08151 -0.03380 -0.04037 6 3S 0.10779 0.02034 -0.72135 0.96379 2.50025 7 3PX -0.50397 -0.11063 -0.58088 0.26079 -0.17237 8 3PY -0.32768 -0.45463 1.81887 0.67038 -1.00355 9 3PZ -1.08381 -0.60142 0.19968 0.74872 0.07468 10 4XX 0.07057 -0.01043 0.00222 0.00826 0.05407 11 4YY -0.02626 -0.02326 0.15377 0.01610 -0.08086 12 4ZZ -0.06140 0.00158 -0.07776 -0.07241 0.05700 13 4XY 0.08535 -0.03407 -0.03574 0.00120 0.01687 14 4XZ 0.07762 -0.06794 -0.01927 -0.07083 -0.02299 15 4YZ 0.12128 -0.06530 0.04062 0.01517 -0.06760 16 2 C 1S -0.01629 0.00720 -0.03865 -0.02485 -0.02989 17 2S -0.09260 0.08324 -0.53171 -0.52148 -0.52073 18 2PX -0.08456 -0.05251 0.01389 -0.11811 -0.07332 19 2PY -0.01652 -0.03183 0.02144 -0.05943 0.01945 20 2PZ 0.23971 0.18396 0.11194 0.01818 -0.15222 21 3S 0.12848 0.02862 2.58040 1.06297 0.96251 22 3PX 1.49415 -0.17915 -0.21161 0.59908 0.59202 23 3PY 0.60388 -0.05166 -1.12583 0.57264 0.14889 24 3PZ -1.39960 -0.20393 -0.15121 -0.38111 0.74404 25 4XX 0.04261 0.01145 0.00121 -0.04699 -0.09450 26 4YY -0.00883 -0.02483 -0.00279 0.01505 -0.02459 27 4ZZ -0.10843 0.04235 -0.04418 -0.05695 0.05437 28 4XY -0.02898 -0.17138 0.04570 -0.04234 -0.02561 29 4XZ 0.04735 0.05451 -0.01122 -0.00902 0.00402 30 4YZ -0.04137 -0.00177 0.02254 0.01402 -0.02733 31 3 H 1S -0.32801 0.05604 -0.12613 -0.22862 0.00257 32 2S -0.54435 -0.25627 -0.23105 -0.35260 0.03264 33 4 C 1S 0.01629 0.00719 0.03865 -0.02484 0.02989 34 2S 0.09248 0.08323 0.53166 -0.52145 0.52078 35 2PX 0.08448 -0.05254 -0.01389 -0.11809 0.07332 36 2PY -0.01655 0.03182 0.02143 0.05943 0.01943 37 2PZ -0.23965 0.18402 -0.11198 0.01818 0.15222 38 3S -0.12833 0.02843 -2.58035 1.06298 -0.96266 39 3PX -1.49425 -0.17847 0.21162 0.59889 -0.59209 40 3PY 0.60400 0.05132 -1.12583 -0.57257 0.14901 41 3PZ 1.39965 -0.20434 0.15123 -0.38109 -0.74399 42 4XX -0.04264 0.01146 -0.00123 -0.04698 0.09450 43 4YY 0.00880 -0.02483 0.00279 0.01505 0.02459 44 4ZZ 0.10847 0.04232 0.04418 -0.05695 -0.05437 45 4XY -0.02891 0.17140 0.04567 0.04233 -0.02560 46 4XZ -0.04733 0.05454 0.01121 -0.00902 -0.00402 47 4YZ -0.04140 0.00178 0.02252 -0.01402 -0.02733 48 5 H 1S 0.32803 0.05594 0.12612 -0.22860 -0.00254 49 2S 0.54423 -0.25644 0.23111 -0.35256 -0.03260 50 6 H 1S -0.07863 -0.09560 0.42771 0.08166 -0.35285 51 2S -0.13026 -0.23870 0.67600 0.05610 -0.67341 52 7 C 1S -0.01978 -0.04058 0.02856 0.01597 0.02453 53 2S -0.21568 -0.81102 0.42949 0.30089 0.41138 54 2PX -0.21262 0.02932 0.03172 -0.25108 0.08001 55 2PY -0.00275 -0.05745 -0.00620 0.03097 0.04154 56 2PZ -0.04715 0.05353 0.09396 0.03006 -0.04780 57 3S 1.16909 1.78865 -2.17733 -1.15672 -1.10842 58 3PX 1.51215 0.02962 0.27230 0.53888 -0.18126 59 3PY -0.28692 -0.16571 -1.12478 0.15611 0.51392 60 3PZ -0.02697 -0.37736 -0.26991 0.37543 0.08530 61 4XX -0.02512 0.02371 0.02791 -0.02333 0.03107 62 4YY -0.01088 -0.05226 -0.00520 0.02722 0.02694 63 4ZZ 0.01349 -0.10950 0.02142 0.02635 -0.01765 64 4XY 0.02173 0.02273 0.03056 0.13021 0.01474 65 4XZ -0.14416 0.04686 -0.00269 0.08019 0.03178 66 4YZ -0.03123 0.11113 -0.06229 -0.07717 0.06596 67 8 H 1S 0.14812 -0.11379 0.16811 0.06686 0.15963 68 2S 0.14152 -0.21271 0.14832 0.41108 0.16189 69 9 H 1S -0.42167 -0.12327 0.01782 0.04584 0.16295 70 2S -0.44850 -0.24307 0.15055 -0.25162 0.32845 71 10 C 1S 0.01976 -0.04059 -0.02855 0.01597 -0.02454 72 2S 0.21518 -0.81120 -0.42937 0.30087 -0.41143 73 2PX 0.21259 0.02924 -0.03172 -0.25109 -0.07998 74 2PY -0.00270 0.05744 -0.00620 -0.03097 0.04154 75 2PZ 0.04719 0.05349 -0.09396 0.03006 0.04781 76 3S -1.16800 1.78954 2.17707 -1.15670 1.10851 77 3PX -1.51206 0.03013 -0.27228 0.53885 0.18119 78 3PY -0.28688 0.16566 -1.12483 -0.15610 0.51392 79 3PZ 0.02673 -0.37727 0.26987 0.37544 -0.08530 80 4XX 0.02513 0.02369 -0.02792 -0.02333 -0.03106 81 4YY 0.01084 -0.05225 0.00522 0.02721 -0.02695 82 4ZZ -0.01355 -0.10951 -0.02141 0.02636 0.01765 83 4XY 0.02170 -0.02273 0.03057 -0.13022 0.01476 84 4XZ 0.14418 0.04680 0.00268 0.08018 -0.03179 85 4YZ -0.03127 -0.11113 -0.06226 0.07717 0.06594 86 11 H 1S -0.14817 -0.11376 -0.16810 0.06684 -0.15963 87 2S -0.14163 -0.21274 -0.14827 0.41106 -0.16194 88 12 H 1S 0.42157 -0.12343 -0.01781 0.04585 -0.16295 89 2S 0.44832 -0.24329 -0.15051 -0.25164 -0.32842 90 13 C 1S -0.00504 0.01179 -0.01639 0.02558 0.00934 91 2S -0.06152 0.14419 -0.32153 0.44366 0.41938 92 2PX 0.01469 -0.05473 -0.04144 -0.10438 -0.17230 93 2PY 0.01816 0.00909 -0.03477 0.09801 0.09356 94 2PZ 0.05511 0.03649 0.01968 0.04121 0.08132 95 3S 0.49155 -0.30637 -0.12422 -0.61238 -1.10312 96 3PX -0.18173 0.06928 0.93937 0.62841 1.47324 97 3PY 0.27476 0.14250 -1.46333 -0.41773 -0.36026 98 3PZ -0.09466 -0.03561 -0.50103 -0.33553 -0.75805 99 4XX -0.08952 0.00363 -0.07175 0.03309 0.03935 100 4YY -0.00035 0.02317 -0.01597 0.08121 0.00825 101 4ZZ 0.08225 -0.00534 0.02685 -0.08133 -0.01977 102 4XY 0.00878 0.07273 0.03841 -0.02551 0.05782 103 4XZ -0.07758 -0.03590 0.03050 -0.02141 -0.03408 104 4YZ 0.02508 0.09594 -0.01667 -0.14070 -0.03475 105 14 H 1S 0.03477 0.07463 -0.46321 -0.12949 -0.24788 106 2S 0.02180 0.01511 -0.65357 -0.24067 -0.49442 107 15 C 1S 0.00226 -0.00360 -0.01385 -0.01913 0.01427 108 2S 0.05280 -0.12484 -0.43831 -0.30696 0.11348 109 2PX -0.01350 0.04333 -0.13003 -0.00846 -0.07794 110 2PY 0.04580 -0.08813 -0.18781 0.02973 0.36934 111 2PZ -0.02812 -0.00383 0.08151 -0.03379 0.04040 112 3S -0.10703 0.02065 0.72146 0.96359 -2.50013 113 3PX 0.50430 -0.11076 0.58092 0.26083 0.17238 114 3PY -0.32738 0.45507 1.81885 -0.67054 -1.00346 115 3PZ 1.08319 -0.60185 -0.19952 0.74873 -0.07484 116 4XX -0.07057 -0.01040 -0.00221 0.00825 -0.05407 117 4YY 0.02622 -0.02330 -0.15377 0.01611 0.08086 118 4ZZ 0.06139 0.00157 0.07776 -0.07240 -0.05701 119 4XY 0.08538 0.03404 -0.03575 -0.00119 0.01687 120 4XZ -0.07766 -0.06790 0.01927 -0.07082 0.02299 121 4YZ 0.12129 0.06525 0.04058 -0.01515 -0.06758 122 16 H 1S 0.07846 -0.09570 -0.42772 0.08170 0.35281 123 2S 0.13002 -0.23888 -0.67599 0.05617 0.67338 124 17 C 1S 0.00506 0.01179 0.01639 0.02558 -0.00934 125 2S 0.06179 0.14423 0.32152 0.44364 -0.41940 126 2PX -0.01471 -0.05472 0.04146 -0.10436 0.17232 127 2PY 0.01819 -0.00911 -0.03476 -0.09800 0.09358 128 2PZ -0.05507 0.03651 -0.01969 0.04120 -0.08132 129 3S -0.49251 -0.30623 0.12416 -0.61237 1.10308 130 3PX 0.18193 0.06913 -0.93934 0.62826 -1.47327 131 3PY 0.27436 -0.14280 -1.46341 0.41776 -0.36042 132 3PZ 0.09457 -0.03561 0.50091 -0.33542 0.75804 133 4XX 0.08954 0.00360 0.07175 0.03310 -0.03935 134 4YY 0.00038 0.02318 0.01597 0.08119 -0.00825 135 4ZZ -0.08226 -0.00532 -0.02686 -0.08131 0.01977 136 4XY 0.00876 -0.07273 0.03843 0.02552 0.05782 137 4XZ 0.07755 -0.03594 -0.03049 -0.02140 0.03408 138 4YZ 0.02504 -0.09595 -0.01665 0.14071 -0.03478 139 18 H 1S -0.03469 0.07471 0.46321 -0.12946 0.24789 140 2S -0.02169 0.01520 0.65359 -0.24062 0.49445 141 19 O 1S 0.00941 0.02306 0.01091 0.00354 0.01065 142 2S 0.13894 0.31578 0.25121 -0.03079 0.30768 143 2PX 0.13203 0.22474 -0.03714 -0.03234 0.16493 144 2PY -0.07341 -0.02270 0.12404 -0.22459 0.08269 145 2PZ -0.25767 0.15969 0.00409 0.05270 -0.10610 146 3S -0.79162 -0.83132 -0.39437 -0.21746 -0.44250 147 3PX -0.59115 -0.35776 0.23487 0.06030 -0.24276 148 3PY 0.08346 -0.08092 -0.15644 0.37560 -0.17070 149 3PZ 0.46957 -0.26085 -0.17655 -0.21335 0.33918 150 4XX 0.09244 0.16883 0.10427 0.01681 0.10628 151 4YY 0.03940 -0.05049 0.11916 -0.10684 0.13143 152 4ZZ -0.01081 0.17090 -0.00233 0.10937 0.01010 153 4XY -0.01263 -0.04248 -0.01041 -0.01602 0.00912 154 4XZ 0.05944 -0.05682 -0.05379 0.01428 -0.11541 155 4YZ -0.04368 0.08441 0.00202 0.00745 -0.09347 156 20 C 1S 0.00000 -0.01401 0.00000 -0.05593 0.00000 157 2S 0.00007 -0.14840 0.00002 -0.93653 0.00004 158 2PX 0.00007 0.24144 -0.00001 -0.19702 0.00002 159 2PY 0.04377 -0.00001 -0.00452 0.00000 -0.03499 160 2PZ 0.00000 -0.10914 0.00001 -0.06739 0.00000 161 3S 0.00001 0.81859 -0.00008 1.91972 -0.00003 162 3PX -0.00008 0.08345 -0.00002 0.56484 -0.00003 163 3PY 0.39185 -0.00011 -0.42436 0.00005 0.18595 164 3PZ -0.00010 0.24053 -0.00003 0.45149 -0.00003 165 4XX -0.00002 -0.06407 0.00001 -0.03806 0.00000 166 4YY 0.00003 0.12418 -0.00001 -0.00037 0.00001 167 4ZZ 0.00000 -0.10800 0.00001 -0.08821 0.00000 168 4XY 0.10302 -0.00002 0.00686 0.00001 0.08795 169 4XZ 0.00001 0.16362 -0.00001 0.11310 0.00000 170 4YZ 0.00677 0.00001 0.07915 0.00000 0.04999 171 21 H 1S 0.00003 0.17140 -0.00001 -0.10939 0.00000 172 2S -0.00007 -0.28960 0.00001 -0.00534 -0.00001 173 22 H 1S 0.00002 -0.06617 0.00001 -0.24190 0.00001 174 2S 0.00006 -0.19857 0.00002 -0.60160 0.00003 175 23 O 1S -0.00940 0.02306 -0.01091 0.00354 -0.01065 176 2S -0.13879 0.31583 -0.25124 -0.03082 -0.30763 177 2PX -0.13201 0.22479 0.03712 -0.03238 -0.16492 178 2PY -0.07350 0.02272 0.12404 0.22458 0.08265 179 2PZ 0.25765 0.15955 -0.00411 0.05274 0.10610 180 3S 0.79122 -0.83163 0.39444 -0.21737 0.44243 181 3PX 0.59112 -0.35802 -0.23485 0.06042 0.24277 182 3PY 0.08371 0.08089 -0.15646 -0.37558 -0.17062 183 3PZ -0.46949 -0.26057 0.17659 -0.21347 -0.33918 184 4XX -0.09237 0.16885 -0.10429 0.01680 -0.10627 185 4YY -0.03938 -0.05048 -0.11915 -0.10684 -0.13141 186 4ZZ 0.01084 0.17090 0.00231 0.10937 -0.01010 187 4XY -0.01260 0.04248 -0.01042 0.01603 0.00913 188 4XZ -0.05946 -0.05680 0.05380 0.01428 0.11540 189 4YZ -0.04371 -0.08439 0.00202 -0.00747 -0.09347 116 117 118 119 120 V V V V V Eigenvalues -- 1.33020 1.37307 1.39220 1.48521 1.48891 1 1 C 1S -0.02351 -0.01430 0.03462 0.00859 -0.04603 2 2S -0.30137 -0.13401 0.64645 0.12888 -0.60428 3 2PX -0.04877 -0.01040 -0.16801 0.11766 0.00619 4 2PY -0.03308 0.12058 0.00803 0.12063 -0.07930 5 2PZ 0.01151 0.08771 -0.00395 -0.07856 -0.08648 6 3S 1.21142 0.87792 -1.62113 -0.02672 2.08112 7 3PX 0.16351 -0.08643 0.34375 -0.34205 -0.37251 8 3PY 0.08079 -0.87255 0.09125 -0.21342 0.64622 9 3PZ 0.16476 -0.83011 -0.42550 0.32546 0.90467 10 4XX -0.13192 0.07105 0.02910 0.07327 -0.12523 11 4YY -0.01572 -0.08153 0.01035 -0.00410 0.03191 12 4ZZ 0.11554 -0.00184 0.01694 -0.04003 0.04467 13 4XY -0.09475 0.00475 -0.03800 0.12337 0.12612 14 4XZ -0.03951 -0.05553 -0.04722 0.03074 0.00686 15 4YZ -0.19704 0.04254 0.02753 0.05237 -0.05839 16 2 C 1S 0.00507 0.00986 0.01215 -0.01549 0.01872 17 2S 0.06412 -0.00624 0.22441 -0.30066 0.24457 18 2PX 0.04344 -0.03674 0.08100 0.03894 -0.07002 19 2PY -0.02072 0.00006 -0.04598 -0.02589 -0.05133 20 2PZ -0.07397 0.07987 0.03591 0.01916 0.07459 21 3S -0.32288 -0.03996 -0.66219 1.06681 -0.90787 22 3PX -0.25800 -0.23458 0.41594 -0.78042 0.37737 23 3PY -0.00842 1.77347 -0.14001 -0.09172 0.07296 24 3PZ 0.00739 -0.43312 -0.06937 -0.07981 -0.69631 25 4XX 0.15447 0.16717 -0.13106 0.04207 0.02606 26 4YY -0.00809 -0.02508 0.03525 -0.01332 0.08433 27 4ZZ -0.14890 -0.10571 0.09732 -0.03742 -0.09243 28 4XY -0.10644 -0.00773 -0.06091 -0.10816 0.08855 29 4XZ 0.13203 -0.03067 0.05743 0.04556 -0.12938 30 4YZ -0.18972 -0.05543 0.08885 0.05187 -0.06813 31 3 H 1S -0.00607 -0.18133 0.09585 -0.07164 -0.03625 32 2S 0.14136 -0.44161 0.04718 -0.17504 -0.13590 33 4 C 1S 0.00507 -0.00986 0.01215 0.01548 0.01873 34 2S 0.06413 0.00624 0.22445 0.30044 0.24467 35 2PX 0.04342 0.03674 0.08100 -0.03890 -0.07003 36 2PY 0.02073 0.00007 0.04598 -0.02593 0.05132 37 2PZ -0.07396 -0.07989 0.03590 -0.01920 0.07459 38 3S -0.32294 0.03991 -0.66237 -1.06605 -0.90825 39 3PX -0.25796 0.23453 0.41593 0.78022 0.37769 40 3PY 0.00810 1.77344 0.14001 -0.09175 -0.07289 41 3PZ 0.00737 0.43320 -0.06941 0.08015 -0.69632 42 4XX 0.15450 -0.16715 -0.13106 -0.04208 0.02603 43 4YY -0.00811 0.02509 0.03526 0.01327 0.08433 44 4ZZ -0.14890 0.10568 0.09730 0.03746 -0.09240 45 4XY 0.10644 -0.00773 0.06091 -0.10811 -0.08859 46 4XZ 0.13202 0.03068 0.05745 -0.04552 -0.12941 47 4YZ 0.18973 -0.05541 -0.08885 0.05185 0.06816 48 5 H 1S -0.00609 0.18133 0.09585 0.07163 -0.03623 49 2S 0.14130 0.44163 0.04720 0.17507 -0.13583 50 6 H 1S -0.12964 -0.22682 0.20375 -0.00668 -0.11318 51 2S -0.05306 -0.33730 0.26310 -0.14148 0.04842 52 7 C 1S 0.02622 0.00140 -0.02749 0.00129 0.02363 53 2S 0.20715 0.04917 -0.24047 0.09403 0.14879 54 2PX -0.03449 -0.07917 -0.09247 -0.01159 0.01584 55 2PY 0.02552 0.01982 0.00396 0.00962 -0.00455 56 2PZ -0.05258 -0.04282 -0.07051 -0.01866 0.15394 57 3S -0.83006 0.36824 1.19137 -0.28592 -1.45254 58 3PX 0.00325 0.72380 0.11231 0.22993 -0.04754 59 3PY 0.23944 0.01611 -0.33224 0.10181 0.41036 60 3PZ 0.20053 -0.11407 -0.22569 0.03256 0.34549 61 4XX 0.11459 -0.00424 -0.04482 -0.00591 -0.02543 62 4YY 0.03052 0.00590 -0.02924 0.00581 0.01739 63 4ZZ -0.10852 0.01006 0.02032 -0.00334 0.00846 64 4XY 0.02548 0.00921 -0.00960 0.01892 -0.04832 65 4XZ 0.03735 -0.05086 -0.05076 -0.02369 -0.06502 66 4YZ 0.18546 0.01572 0.02144 -0.00975 -0.09177 67 8 H 1S 0.16537 0.14193 -0.08946 0.04444 0.12122 68 2S 0.04808 0.17014 -0.07693 0.12148 0.06093 69 9 H 1S 0.17531 -0.13050 -0.05694 0.00756 0.11145 70 2S 0.01142 -0.15079 -0.21666 -0.00981 0.15173 71 10 C 1S 0.02622 -0.00139 -0.02749 -0.00130 0.02363 72 2S 0.20714 -0.04907 -0.24047 -0.09409 0.14877 73 2PX -0.03450 0.07916 -0.09246 0.01159 0.01584 74 2PY -0.02552 0.01981 -0.00395 0.00961 0.00454 75 2PZ -0.05258 0.04282 -0.07051 0.01859 0.15395 76 3S -0.82994 -0.36857 1.19134 0.28659 -1.45248 77 3PX 0.00339 -0.72377 0.11229 -0.22990 -0.04763 78 3PY -0.23951 0.01603 0.33223 0.10201 -0.41036 79 3PZ 0.20045 0.11414 -0.22566 -0.03272 0.34547 80 4XX 0.11459 0.00426 -0.04482 0.00592 -0.02543 81 4YY 0.03054 -0.00589 -0.02923 -0.00582 0.01738 82 4ZZ -0.10855 -0.01007 0.02032 0.00334 0.00848 83 4XY -0.02548 0.00920 0.00960 0.01889 0.04833 84 4XZ 0.03735 0.05087 -0.05076 0.02372 -0.06501 85 4YZ -0.18545 0.01570 -0.02145 -0.00980 0.09175 86 11 H 1S 0.16539 -0.14190 -0.08947 -0.04450 0.12121 87 2S 0.04815 -0.17008 -0.07691 -0.12149 0.06088 88 12 H 1S 0.17529 0.13053 -0.05694 -0.00761 0.11146 89 2S 0.01140 0.15080 -0.21665 0.00974 0.15174 90 13 C 1S -0.00279 0.01581 0.00309 0.01408 0.00837 91 2S -0.05567 0.28936 0.08673 0.23285 0.17366 92 2PX 0.06072 -0.01328 -0.05215 -0.06932 -0.09096 93 2PY -0.03364 0.01318 -0.00901 0.01445 0.09322 94 2PZ -0.01715 0.04434 -0.01292 -0.00083 -0.12386 95 3S -0.27123 -0.53374 -0.12605 -1.01565 0.01039 96 3PX 0.01632 0.38525 -0.00603 0.58419 0.49947 97 3PY 0.18504 0.49066 0.03186 -0.94699 -0.55066 98 3PZ -0.06237 -0.05448 0.02050 -0.26711 -0.23687 99 4XX 0.11368 0.04491 -0.01318 -0.03219 -0.01619 100 4YY -0.00672 0.01591 0.00006 -0.01085 0.04295 101 4ZZ -0.11171 -0.03140 0.01516 0.05084 -0.03524 102 4XY -0.01473 0.03329 0.12100 0.02242 0.18489 103 4XZ 0.09161 -0.01998 -0.00002 -0.08572 -0.12400 104 4YZ 0.06989 0.00599 0.17672 -0.01858 0.37974 105 14 H 1S -0.00294 0.06815 0.04546 -0.17020 -0.21539 106 2S 0.04675 0.07348 0.02364 -0.30891 -0.31193 107 15 C 1S -0.02352 0.01429 0.03462 -0.00857 -0.04603 108 2S -0.30141 0.13393 0.64646 -0.12853 -0.60432 109 2PX -0.04877 0.01040 -0.16800 -0.11766 0.00613 110 2PY 0.03305 0.12059 -0.00804 0.12058 0.07935 111 2PZ 0.01152 -0.08770 -0.00396 0.07860 -0.08644 112 3S 1.21171 -0.87758 -1.62122 0.02549 2.08107 113 3PX 0.16351 0.08644 0.34375 0.34227 -0.37236 114 3PY -0.08062 -0.87266 -0.09116 -0.21309 -0.64634 115 3PZ 0.16458 0.83013 -0.42545 -0.32582 0.90451 116 4XX -0.13191 -0.07107 0.02909 -0.07322 -0.12527 117 4YY -0.01576 0.08152 0.01035 0.00409 0.03190 118 4ZZ 0.11556 0.00186 0.01694 0.04002 0.04471 119 4XY 0.09475 0.00475 0.03800 0.12343 -0.12606 120 4XZ -0.03952 0.05553 -0.04721 -0.03075 0.00683 121 4YZ 0.19702 0.04258 -0.02753 0.05235 0.05843 122 16 H 1S -0.12969 0.22679 0.20375 0.00677 -0.11318 123 2S -0.05314 0.33729 0.26309 0.14147 0.04848 124 17 C 1S -0.00279 -0.01581 0.00309 -0.01408 0.00836 125 2S -0.05559 -0.28937 0.08672 -0.23294 0.17353 126 2PX 0.06071 0.01329 -0.05215 0.06935 -0.09093 127 2PY 0.03364 0.01318 0.00901 0.01449 -0.09321 128 2PZ -0.01714 -0.04434 -0.01292 0.00088 -0.12386 129 3S -0.27145 0.53370 -0.12595 1.01572 0.01098 130 3PX 0.01645 -0.38525 -0.00608 -0.58443 0.49914 131 3PY -0.18512 0.49064 -0.03186 -0.94724 0.55023 132 3PZ -0.06243 0.05449 0.02051 0.26715 -0.23669 133 4XX 0.11369 -0.04489 -0.01317 0.03220 -0.01616 134 4YY -0.00671 -0.01591 0.00008 0.01083 0.04300 135 4ZZ -0.11172 0.03139 0.01513 -0.05082 -0.03532 136 4XY 0.01472 0.03331 -0.12100 0.02247 -0.18487 137 4XZ 0.09161 0.01999 -0.00002 0.08578 -0.12396 138 4YZ -0.06988 0.00600 -0.17672 -0.01843 -0.37975 139 18 H 1S -0.00293 -0.06816 0.04546 0.17030 -0.21531 140 2S 0.04675 -0.07348 0.02364 0.30905 -0.31178 141 19 O 1S 0.00323 0.01826 0.00800 -0.01339 -0.02293 142 2S -0.00564 0.25290 -0.02542 -0.15215 -0.29507 143 2PX -0.15177 -0.33703 -0.36426 0.05123 0.01962 144 2PY -0.02574 0.19480 0.09166 -0.04122 -0.04656 145 2PZ -0.16742 0.26164 0.06041 0.09349 0.08209 146 3S -0.14634 -0.80505 -0.34026 0.70574 1.07963 147 3PX 0.32701 1.14588 1.13861 0.06151 0.08879 148 3PY -0.00608 -0.79650 -0.49073 0.08233 0.25242 149 3PZ 0.38068 -0.92681 -0.39667 -0.43335 -0.21656 150 4XX -0.08732 0.06797 0.02588 -0.18654 -0.10154 151 4YY -0.01780 0.17930 -0.05958 -0.01678 -0.03737 152 4ZZ 0.11037 -0.03942 0.04395 0.07895 -0.10443 153 4XY -0.08235 -0.08078 -0.10290 0.26936 0.08056 154 4XZ -0.09744 0.04227 0.06770 0.04358 0.02492 155 4YZ -0.11393 0.05695 0.02282 0.21734 -0.02694 156 20 C 1S -0.00618 0.00000 -0.05684 0.00000 -0.01392 157 2S -0.18997 -0.00004 -0.86701 0.00002 -0.07635 158 2PX -0.00946 0.00000 0.00347 0.00002 -0.09805 159 2PY 0.00001 -0.24663 -0.00001 -0.04934 -0.00001 160 2PZ 0.01137 0.00000 -0.00954 0.00001 -0.00771 161 3S 0.35511 0.00010 3.33244 -0.00003 -0.09118 162 3PX -0.20184 0.00005 0.06625 -0.00011 0.37098 163 3PY 0.00004 -1.43268 -0.00003 -0.07969 -0.00001 164 3PZ -0.33876 0.00002 -0.51497 -0.00011 0.38665 165 4XX -0.13367 0.00000 -0.08177 0.00000 0.06433 166 4YY 0.03341 0.00000 0.07174 0.00001 -0.08706 167 4ZZ 0.07885 0.00000 0.01539 0.00000 -0.00564 168 4XY 0.00000 -0.13382 0.00000 -0.37364 -0.00008 169 4XZ 0.03236 0.00000 -0.04732 0.00001 -0.05189 170 4YZ -0.00001 0.17721 0.00001 -0.39233 -0.00008 171 21 H 1S -0.06761 0.00000 -0.35699 -0.00002 0.06226 172 2S -0.09453 0.00000 -0.45954 -0.00006 0.22572 173 22 H 1S 0.09216 -0.00001 -0.28899 0.00003 -0.09468 174 2S -0.04112 -0.00004 -0.25158 0.00005 -0.15875 175 23 O 1S 0.00323 -0.01826 0.00800 0.01341 -0.02292 176 2S -0.00565 -0.25288 -0.02544 0.15232 -0.29500 177 2PX -0.15179 0.33702 -0.36424 -0.05123 0.01959 178 2PY 0.02572 0.19482 -0.09165 -0.04123 0.04655 179 2PZ -0.16739 -0.26164 0.06041 -0.09354 0.08206 180 3S -0.14633 0.80495 -0.34023 -0.70638 1.07931 181 3PX 0.32711 -1.14587 1.13854 -0.06164 0.08877 182 3PY 0.00614 -0.79654 0.49072 0.08241 -0.25238 183 3PZ 0.38061 0.92678 -0.39664 0.43351 -0.21637 184 4XX -0.08732 -0.06796 0.02587 0.18659 -0.10145 185 4YY -0.01781 -0.17930 -0.05958 0.01683 -0.03737 186 4ZZ 0.11036 0.03943 0.04395 -0.07891 -0.10446 187 4XY 0.08236 -0.08077 0.10290 0.26940 -0.08045 188 4XZ -0.09743 -0.04229 0.06771 -0.04360 0.02490 189 4YZ 0.11392 0.05695 -0.02282 0.21733 0.02703 121 122 123 124 125 V V V V V Eigenvalues -- 1.53244 1.58332 1.60900 1.62662 1.63874 1 1 C 1S 0.02479 0.06380 -0.00145 -0.00182 -0.04100 2 2S 0.25594 0.69714 -0.14812 -0.23010 -0.45457 3 2PX 0.01909 0.03988 -0.00373 -0.03431 -0.06258 4 2PY -0.04104 0.00766 -0.03933 -0.05662 0.06714 5 2PZ 0.00837 -0.05241 -0.03039 -0.01276 -0.00162 6 3S -0.89423 -2.81452 -0.54902 -0.38548 1.76505 7 3PX -0.40154 0.81444 -0.31535 0.00112 0.29045 8 3PY 0.32000 -0.00997 -0.34994 -0.41238 -0.60028 9 3PZ -0.24269 0.61509 -0.61760 -0.08836 -0.06722 10 4XX 0.06055 -0.00952 -0.10572 0.22580 0.08622 11 4YY 0.03787 0.02312 -0.00924 -0.04345 -0.07220 12 4ZZ -0.07699 0.03997 0.10340 -0.19470 -0.03820 13 4XY 0.02741 -0.15288 -0.16099 -0.04458 -0.14690 14 4XZ 0.04535 -0.13974 -0.15999 0.04628 -0.13669 15 4YZ -0.00090 0.03043 -0.18702 0.26894 0.09673 16 2 C 1S 0.02076 -0.06969 -0.03399 -0.00462 0.03852 17 2S 0.36680 -0.82498 -0.34016 0.00227 0.65712 18 2PX -0.05892 0.03017 -0.03611 0.02783 0.08032 19 2PY -0.06479 0.04416 -0.05925 -0.01740 -0.08677 20 2PZ 0.19182 0.02979 0.07417 -0.11867 0.10711 21 3S -0.92271 3.39700 0.86535 -0.51845 -1.50816 22 3PX 0.57252 0.07300 1.06188 0.12758 0.00822 23 3PY -0.02989 0.97208 -0.26210 0.26231 -0.24868 24 3PZ -0.73189 0.37287 -0.92691 0.50310 -0.23949 25 4XX 0.13735 0.07082 -0.07263 -0.03288 0.00333 26 4YY 0.06348 -0.06006 0.04483 -0.00289 0.05005 27 4ZZ -0.20001 -0.05310 -0.03336 0.01621 -0.03310 28 4XY 0.10080 0.00758 0.15264 -0.04283 0.04888 29 4XZ 0.05021 -0.04642 0.00296 -0.02549 -0.00388 30 4YZ -0.17304 0.02560 0.14538 -0.02072 0.04015 31 3 H 1S 0.01448 -0.33313 -0.19270 0.09853 0.19479 32 2S -0.21495 -0.34828 -0.33411 0.22164 0.12195 33 4 C 1S 0.02076 -0.06969 0.03399 0.00461 0.03852 34 2S 0.36673 -0.82503 0.34023 -0.00234 0.65713 35 2PX -0.05892 0.03018 0.03609 -0.02784 0.08032 36 2PY 0.06479 -0.04416 -0.05923 -0.01737 0.08677 37 2PZ 0.19182 0.02978 -0.07416 0.11866 0.10712 38 3S -0.92251 3.39719 -0.86554 0.51877 -1.50822 39 3PX 0.57264 0.07294 -1.06172 -0.12748 0.00827 40 3PY 0.02997 -0.97204 -0.26215 0.26219 0.24867 41 3PZ -0.73197 0.37295 0.92685 -0.50304 -0.23953 42 4XX 0.13735 0.07082 0.07264 0.03291 0.00333 43 4YY 0.06347 -0.06006 -0.04484 0.00285 0.05005 44 4ZZ -0.20000 -0.05310 0.03335 -0.01620 -0.03311 45 4XY -0.10081 -0.00756 0.15264 -0.04281 -0.04889 46 4XZ 0.05019 -0.04642 -0.00294 0.02552 -0.00387 47 4YZ 0.17304 -0.02561 0.14537 -0.02074 -0.04014 48 5 H 1S 0.01445 -0.33312 0.19271 -0.09857 0.19479 49 2S -0.21497 -0.34826 0.33411 -0.22166 0.12194 50 6 H 1S 0.17010 0.31368 -0.03013 -0.03988 -0.29757 51 2S 0.20298 0.18934 -0.08430 -0.09511 -0.36686 52 7 C 1S -0.04699 -0.00602 -0.05357 -0.02036 0.01565 53 2S -0.68475 -0.01417 -0.70451 -0.30992 0.20737 54 2PX 0.07167 0.05421 -0.00945 0.16871 0.09873 55 2PY -0.11413 0.03489 0.02328 -0.05804 0.01239 56 2PZ 0.10789 -0.02145 0.04503 0.06555 0.03701 57 3S 1.48785 0.33398 2.69503 1.00532 -0.66858 58 3PX -0.11803 -0.16291 0.47223 -1.02111 -0.59410 59 3PY -0.17014 -0.16132 0.58860 0.20886 0.24938 60 3PZ -0.36433 -0.10245 -0.21059 -0.30676 0.04437 61 4XX 0.00013 -0.04105 0.01427 -0.02074 -0.09396 62 4YY -0.04114 -0.05772 0.02096 -0.03236 -0.01763 63 4ZZ -0.02415 0.10929 -0.06457 0.05047 0.11900 64 4XY 0.02639 0.12102 0.06031 0.04468 0.34919 65 4XZ 0.03827 0.19217 0.06467 0.14657 0.25488 66 4YZ -0.08911 -0.00336 0.12814 -0.10707 -0.08621 67 8 H 1S -0.16278 -0.03245 -0.12268 -0.25895 -0.04852 68 2S -0.27146 -0.05510 -0.00595 -0.30191 -0.12096 69 9 H 1S -0.18432 -0.08210 -0.31393 -0.00708 0.17533 70 2S -0.03831 0.00479 -0.24212 0.32381 0.32415 71 10 C 1S -0.04700 -0.00603 0.05356 0.02035 0.01565 72 2S -0.68491 -0.01423 0.70440 0.30982 0.20740 73 2PX 0.07167 0.05422 0.00946 -0.16869 0.09873 74 2PY 0.11413 -0.03489 0.02331 -0.05802 -0.01239 75 2PZ 0.10791 -0.02144 -0.04501 -0.06556 0.03701 76 3S 1.48843 0.33413 -2.69481 -1.00501 -0.66868 77 3PX -0.11806 -0.16304 -0.47224 1.02109 -0.59406 78 3PY 0.17003 0.16128 0.58857 0.20891 -0.24937 79 3PZ -0.36437 -0.10247 0.21056 0.30670 0.04436 80 4XX 0.00013 -0.04105 -0.01426 0.02075 -0.09395 81 4YY -0.04115 -0.05773 -0.02098 0.03237 -0.01765 82 4ZZ -0.02415 0.10929 0.06458 -0.05049 0.11902 83 4XY -0.02639 -0.12103 0.06034 0.04471 -0.34920 84 4XZ 0.03828 0.19217 -0.06468 -0.14656 0.25485 85 4YZ 0.08909 0.00336 0.12817 -0.10706 0.08620 86 11 H 1S -0.16284 -0.03249 0.12266 0.25893 -0.04851 87 2S -0.27149 -0.05514 0.00593 0.30187 -0.12094 88 12 H 1S -0.18437 -0.08210 0.31389 0.00703 0.17534 89 2S -0.03832 0.00482 0.24212 -0.32382 0.32415 90 13 C 1S 0.00756 -0.00324 -0.01476 -0.01656 -0.00160 91 2S 0.30222 0.00708 -0.30093 -0.27548 -0.30635 92 2PX -0.16144 -0.12752 0.11910 0.04502 0.16402 93 2PY 0.06757 -0.01352 0.04028 0.05791 -0.11940 94 2PZ 0.08336 -0.03525 0.03215 -0.11675 -0.13246 95 3S 0.15474 0.25096 1.57579 1.76130 -0.56652 96 3PX 0.37019 -0.24717 -0.92459 -1.04069 -0.34946 97 3PY -0.49367 0.01801 0.79646 1.15910 0.85692 98 3PZ -0.07331 0.05644 0.35794 0.67294 0.24016 99 4XX -0.10802 -0.07668 0.06816 -0.24417 -0.07411 100 4YY 0.05957 -0.00546 0.01693 0.03336 -0.01282 101 4ZZ 0.02653 0.08307 -0.08298 0.21931 0.10220 102 4XY 0.01162 0.18235 0.02667 -0.01145 -0.06179 103 4XZ -0.09617 0.09033 0.09457 -0.12513 -0.03474 104 4YZ -0.16890 0.17821 0.06146 -0.03665 0.04650 105 14 H 1S -0.06314 0.14051 0.14802 0.25818 0.18380 106 2S -0.26596 0.05906 0.32810 0.48056 0.40239 107 15 C 1S 0.02479 0.06380 0.00145 0.00183 -0.04100 108 2S 0.25588 0.69712 0.14815 0.23024 -0.45456 109 2PX 0.01908 0.03989 0.00374 0.03433 -0.06259 110 2PY 0.04105 -0.00765 -0.03933 -0.05661 -0.06714 111 2PZ 0.00837 -0.05243 0.03040 0.01276 -0.00162 112 3S -0.89430 -2.81450 0.54889 0.38491 1.76506 113 3PX -0.40158 0.81441 0.31528 -0.00107 0.29047 114 3PY -0.31990 0.00989 -0.34996 -0.41239 0.60030 115 3PZ -0.24283 0.61514 0.61755 0.08832 -0.06720 116 4XX 0.06054 -0.00950 0.10574 -0.22577 0.08621 117 4YY 0.03786 0.02312 0.00926 0.04341 -0.07218 118 4ZZ -0.07698 0.03994 -0.10344 0.19472 -0.03820 119 4XY -0.02739 0.15287 -0.16100 -0.04454 0.14692 120 4XZ 0.04534 -0.13971 0.15999 -0.04630 -0.13667 121 4YZ 0.00092 -0.03046 -0.18700 0.26893 -0.09672 122 16 H 1S 0.17009 0.31369 0.03014 0.03994 -0.29757 123 2S 0.20296 0.18935 0.08431 0.09516 -0.36686 124 17 C 1S 0.00756 -0.00323 0.01476 0.01656 -0.00161 125 2S 0.30214 0.00708 0.30099 0.27553 -0.30636 126 2PX -0.16141 -0.12753 -0.11914 -0.04506 0.16402 127 2PY -0.06758 0.01352 0.04027 0.05790 0.11942 128 2PZ 0.08336 -0.03526 -0.03213 0.11677 -0.13245 129 3S 0.15514 0.25090 -1.57578 -1.76127 -0.56647 130 3PX 0.36995 -0.24717 0.92463 1.04066 -0.34945 131 3PY 0.49344 -0.01797 0.79656 1.15918 -0.85698 132 3PZ -0.07316 0.05645 -0.35789 -0.67284 0.24009 133 4XX -0.10802 -0.07671 -0.06817 0.24415 -0.07410 134 4YY 0.05955 -0.00545 -0.01692 -0.03334 -0.01281 135 4ZZ 0.02655 0.08307 0.08297 -0.21931 0.10218 136 4XY -0.01161 -0.18235 0.02665 -0.01148 0.06179 137 4XZ -0.09617 0.09030 -0.09459 0.12515 -0.03473 138 4YZ 0.16889 -0.17822 0.06146 -0.03662 -0.04652 139 18 H 1S -0.06310 0.14050 -0.14802 -0.25815 0.18380 140 2S -0.26586 0.05906 -0.32814 -0.48056 0.40239 141 19 O 1S -0.01485 0.01746 0.02785 0.01624 -0.01706 142 2S -0.12353 0.20319 0.51176 0.42410 -0.17180 143 2PX -0.05339 0.08216 0.09571 0.07844 -0.02638 144 2PY 0.06409 -0.08204 0.06559 0.10121 0.01915 145 2PZ 0.05801 -0.15353 -0.01393 0.06731 0.08570 146 3S 0.57061 -0.82140 -1.46836 -0.88636 0.66982 147 3PX 0.52515 -0.73369 -0.50082 -0.07089 0.31270 148 3PY -0.17954 0.31048 -0.18274 -0.34040 -0.02443 149 3PZ -0.17584 0.64835 0.08349 -0.07546 -0.28155 150 4XX -0.24633 0.03468 0.15751 0.03686 -0.08357 151 4YY 0.09687 0.16983 0.12965 0.19631 -0.06425 152 4ZZ 0.01122 -0.04058 0.06961 0.04047 -0.01232 153 4XY 0.00862 0.03810 0.11084 0.05193 -0.01195 154 4XZ -0.16687 -0.10266 -0.13882 -0.17509 0.01732 155 4YZ -0.16595 -0.03836 0.17191 -0.01037 -0.04737 156 20 C 1S -0.02885 0.03343 0.00000 0.00001 -0.01565 157 2S -0.18784 0.30354 0.00001 0.00009 -0.11459 158 2PX 0.04608 0.00892 -0.00001 0.00000 -0.00575 159 2PY 0.00000 0.00000 -0.00080 -0.10598 0.00000 160 2PZ 0.05506 0.13304 0.00001 0.00001 -0.02826 161 3S 1.02702 -1.63331 -0.00009 -0.00040 0.53244 162 3PX 0.20955 -0.39446 0.00001 -0.00004 0.17252 163 3PY -0.00001 0.00000 -0.01407 -0.22955 0.00000 164 3PZ -0.32848 -0.30592 0.00003 0.00007 0.24489 165 4XX -0.09589 0.01816 0.00000 0.00000 -0.02914 166 4YY -0.02130 -0.06804 -0.00001 -0.00001 -0.01040 167 4ZZ 0.08230 0.02553 0.00001 0.00001 0.03840 168 4XY 0.00000 0.00002 -0.08551 0.00595 -0.00001 169 4XZ -0.17787 -0.08140 -0.00001 0.00001 0.00580 170 4YZ 0.00000 0.00002 -0.09894 0.05072 -0.00001 171 21 H 1S 0.00766 0.09776 0.00002 0.00004 0.00860 172 2S -0.09040 -0.00277 0.00002 0.00004 0.03413 173 22 H 1S -0.15058 0.23796 -0.00001 0.00002 -0.12959 174 2S 0.06930 0.37913 0.00000 0.00003 -0.24055 175 23 O 1S -0.01484 0.01746 -0.02786 -0.01625 -0.01706 176 2S -0.12349 0.20318 -0.51186 -0.42421 -0.17181 177 2PX -0.05338 0.08217 -0.09570 -0.07842 -0.02640 178 2PY -0.06410 0.08205 0.06559 0.10124 -0.01915 179 2PZ 0.05800 -0.15352 0.01394 -0.06731 0.08569 180 3S 0.57051 -0.82130 1.46872 0.88675 0.66980 181 3PX 0.52510 -0.73368 0.50086 0.07075 0.31271 182 3PY 0.17957 -0.31053 -0.18280 -0.34060 0.02444 183 3PZ -0.17581 0.64830 -0.08351 0.07551 -0.28152 184 4XX -0.24631 0.03466 -0.15758 -0.03691 -0.08357 185 4YY 0.09688 0.16983 -0.12967 -0.19634 -0.06425 186 4ZZ 0.01122 -0.04057 -0.06960 -0.04045 -0.01233 187 4XY -0.00864 -0.03813 0.11083 0.05193 0.01196 188 4XZ -0.16690 -0.10267 0.13881 0.17511 0.01733 189 4YZ 0.16594 0.03835 0.17195 -0.01034 0.04737 126 127 128 129 130 V V V V V Eigenvalues -- 1.67143 1.69920 1.71228 1.74330 1.76614 1 1 C 1S -0.00808 0.01194 -0.01341 0.00958 -0.02213 2 2S 0.03884 0.11115 -0.12221 0.08806 -0.07624 3 2PX -0.12345 0.04290 0.06683 0.00322 -0.05596 4 2PY -0.04250 -0.06073 0.08042 -0.01874 0.15492 5 2PZ -0.04435 0.13117 -0.10770 -0.06498 0.18122 6 3S 0.14846 -0.50800 0.61851 -0.22120 0.61712 7 3PX 0.11519 0.16479 -0.18872 -0.05126 -0.07490 8 3PY 0.46766 0.39511 -0.44722 0.32998 -0.96796 9 3PZ -0.04157 0.05548 0.32797 -0.49451 -0.05182 10 4XX -0.15826 -0.00511 -0.11704 -0.10035 0.12950 11 4YY 0.09021 0.04570 -0.05692 -0.01554 -0.05622 12 4ZZ 0.06084 -0.03504 0.17355 0.11618 -0.10567 13 4XY 0.17760 -0.10316 -0.07674 0.09413 0.03108 14 4XZ -0.04541 -0.02942 0.03243 0.19238 0.00573 15 4YZ -0.07861 -0.28569 0.10995 -0.13600 -0.11834 16 2 C 1S 0.00515 -0.00108 0.00757 -0.04825 0.00321 17 2S 0.06269 0.24188 0.05784 -0.47193 -0.16463 18 2PX 0.08484 0.06134 0.07120 -0.02724 -0.02069 19 2PY 0.11574 -0.19458 0.07985 -0.08865 0.09522 20 2PZ 0.09400 0.05832 -0.00056 -0.00126 -0.09603 21 3S 0.05237 0.16668 -0.36318 2.23692 0.07148 22 3PX -0.50351 -0.06143 0.01507 0.08376 -0.16671 23 3PY -0.02511 0.55286 -0.37464 -0.36869 -0.41424 24 3PZ -0.21118 -0.09322 -0.06722 -0.02504 0.39040 25 4XX -0.09898 0.02065 -0.04944 -0.13480 0.04591 26 4YY 0.20033 -0.07528 0.09361 0.01877 -0.03156 27 4ZZ -0.10184 0.02780 -0.05919 0.09309 -0.00123 28 4XY 0.05220 0.21070 0.20383 -0.22635 -0.08196 29 4XZ -0.21503 0.00546 -0.03302 -0.01704 0.08091 30 4YZ -0.03415 0.24270 -0.17567 0.19170 -0.10081 31 3 H 1S -0.00690 0.02792 0.01436 -0.21232 0.05339 32 2S -0.13169 -0.12118 0.06316 -0.17245 0.18127 33 4 C 1S 0.00515 -0.00109 0.00756 0.04825 0.00322 34 2S 0.06262 0.24182 0.05775 0.47200 -0.16454 35 2PX 0.08483 0.06133 0.07120 0.02731 -0.02068 36 2PY -0.11575 0.19459 -0.07984 -0.08866 -0.09524 37 2PZ 0.09401 0.05834 -0.00055 0.00131 -0.09604 38 3S 0.05273 0.16687 -0.36267 -2.23682 0.07110 39 3PX -0.50359 -0.06135 0.01494 -0.08384 -0.16678 40 3PY 0.02511 -0.55283 0.37469 -0.36879 0.41408 41 3PZ -0.21113 -0.09332 -0.06724 0.02487 0.39062 42 4XX -0.09899 0.02064 -0.04945 0.13477 0.04596 43 4YY 0.20033 -0.07526 0.09359 -0.01871 -0.03157 44 4ZZ -0.10182 0.02779 -0.05916 -0.09312 -0.00125 45 4XY -0.05216 -0.21070 -0.20379 -0.22637 0.08189 46 4XZ -0.21502 0.00544 -0.03305 0.01696 0.08093 47 4YZ 0.03416 -0.24273 0.17565 0.19174 0.10086 48 5 H 1S -0.00692 0.02789 0.01431 0.21229 0.05345 49 2S -0.13174 -0.12122 0.06310 0.17236 0.18135 50 6 H 1S 0.04324 0.11249 -0.11675 0.13026 -0.21867 51 2S 0.16643 0.19171 -0.22138 0.13651 -0.44994 52 7 C 1S 0.00374 -0.01294 0.00709 -0.05496 0.02620 53 2S -0.08098 -0.30642 -0.08913 -0.65051 0.36104 54 2PX 0.00025 -0.01994 -0.05482 0.05459 -0.01047 55 2PY 0.00510 -0.16768 0.04650 0.05849 -0.11480 56 2PZ 0.03433 0.05633 0.19569 0.04870 -0.13347 57 3S 0.02619 0.34524 -0.31556 2.32074 -0.75403 58 3PX -0.12415 -0.02903 0.21032 -0.55547 0.10774 59 3PY -0.08043 0.13029 0.22387 0.30984 0.40041 60 3PZ -0.01470 -0.08881 -0.15636 -0.30678 0.22603 61 4XX 0.01861 0.03186 -0.09766 0.01734 -0.14447 62 4YY 0.05143 0.10583 -0.16884 0.02957 0.25863 63 4ZZ -0.06307 -0.12136 0.28387 -0.07863 -0.09835 64 4XY 0.15457 0.06309 -0.05939 -0.05629 -0.04643 65 4XZ 0.12714 0.04610 -0.07129 -0.02085 -0.04764 66 4YZ 0.13723 -0.20378 -0.18095 0.11554 -0.33158 67 8 H 1S -0.04466 -0.12012 0.02872 -0.27078 0.08716 68 2S -0.01715 0.02469 0.21426 -0.35541 0.16121 69 9 H 1S 0.06145 -0.07453 -0.01825 -0.05758 0.06104 70 2S 0.01011 -0.00771 0.01424 0.03047 0.03949 71 10 C 1S 0.00373 -0.01294 0.00708 0.05495 0.02620 72 2S -0.08100 -0.30649 -0.08923 0.65033 0.36106 73 2PX 0.00022 -0.01993 -0.05483 -0.05459 -0.01050 74 2PY -0.00512 0.16768 -0.04652 0.05848 0.11481 75 2PZ 0.03432 0.05635 0.19568 -0.04862 -0.13347 76 3S 0.02629 0.34547 -0.31518 -2.32044 -0.75412 77 3PX -0.12405 -0.02908 0.21038 0.55539 0.10796 78 3PY 0.08042 -0.13032 -0.22392 0.30987 -0.40044 79 3PZ -0.01468 -0.08885 -0.15640 0.30665 0.22604 80 4XX 0.01861 0.03186 -0.09766 -0.01733 -0.14447 81 4YY 0.05145 0.10580 -0.16885 -0.02966 0.25860 82 4ZZ -0.06310 -0.12133 0.28388 0.07871 -0.09831 83 4XY -0.15456 -0.06310 0.05941 -0.05633 0.04643 84 4XZ 0.12709 0.04610 -0.07131 0.02086 -0.04767 85 4YZ -0.13724 0.20379 0.18089 0.11551 0.33162 86 11 H 1S -0.04465 -0.12014 0.02870 0.27072 0.08719 87 2S -0.01715 0.02465 0.21424 0.35539 0.16130 88 12 H 1S 0.06146 -0.07454 -0.01828 0.05756 0.06102 89 2S 0.01005 -0.00770 0.01419 -0.03046 0.03942 90 13 C 1S -0.00257 -0.00020 0.00299 0.00001 -0.00169 91 2S -0.14284 -0.02487 0.18677 0.01355 -0.20995 92 2PX 0.12270 0.04830 -0.07550 -0.04246 0.01709 93 2PY 0.07958 0.03802 -0.06464 -0.06434 -0.00552 94 2PZ -0.02161 0.03804 0.09812 0.01523 -0.03367 95 3S 0.24170 0.11164 -0.20928 -0.51127 0.08619 96 3PX 0.08688 0.00929 -0.02931 0.36375 -0.40775 97 3PY -0.32732 -0.20316 0.19079 -0.43196 0.39007 98 3PZ -0.09762 -0.16159 -0.13228 -0.09680 0.23826 99 4XX 0.14422 0.29575 0.08076 -0.05883 -0.02148 100 4YY -0.06800 -0.01888 0.06293 -0.04209 -0.05048 101 4ZZ -0.04545 -0.27178 -0.15335 0.08845 0.08161 102 4XY -0.11375 0.00529 -0.02243 -0.03913 0.17314 103 4XZ -0.10018 0.15680 0.30312 -0.03241 -0.02057 104 4YZ -0.05356 0.00596 0.00905 0.05190 -0.00447 105 14 H 1S -0.22167 -0.08173 0.09551 -0.10466 0.24946 106 2S -0.13446 -0.08323 0.06479 -0.18058 0.19283 107 15 C 1S -0.00808 0.01194 -0.01341 -0.00957 -0.02213 108 2S 0.03892 0.11114 -0.12219 -0.08798 -0.07626 109 2PX -0.12345 0.04289 0.06685 -0.00326 -0.05594 110 2PY 0.04248 0.06073 -0.08041 -0.01872 -0.15493 111 2PZ -0.04437 0.13117 -0.10771 0.06494 0.18120 112 3S 0.14857 -0.50807 0.61854 0.22090 0.61740 113 3PX 0.11517 0.16478 -0.18877 0.05136 -0.07493 114 3PY -0.46776 -0.39509 0.44712 0.32981 0.96788 115 3PZ -0.04162 0.05540 0.32792 0.49458 -0.05172 116 4XX -0.15829 -0.00512 -0.11706 0.10028 0.12951 117 4YY 0.09020 0.04566 -0.05690 0.01558 -0.05623 118 4ZZ 0.06089 -0.03501 0.17354 -0.11614 -0.10569 119 4XY -0.17766 0.10317 0.07671 0.09411 -0.03111 120 4XZ -0.04539 -0.02941 0.03246 -0.19241 0.00569 121 4YZ 0.07866 0.28570 -0.10993 -0.13601 0.11834 122 16 H 1S 0.04326 0.11249 -0.11673 -0.13021 -0.21869 123 2S 0.16646 0.19171 -0.22136 -0.13643 -0.44993 124 17 C 1S -0.00257 -0.00020 0.00300 -0.00001 -0.00168 125 2S -0.14275 -0.02491 0.18684 -0.01353 -0.20984 126 2PX 0.12267 0.04830 -0.07552 0.04247 0.01708 127 2PY -0.07955 -0.03803 0.06464 -0.06435 0.00553 128 2PZ -0.02159 0.03803 0.09813 -0.01521 -0.03367 129 3S 0.24111 0.11186 -0.20966 0.51131 0.08558 130 3PX 0.08725 0.00917 -0.02909 -0.36373 -0.40740 131 3PY 0.32774 0.20305 -0.19054 -0.43188 -0.38980 132 3PZ -0.09778 -0.16151 -0.13239 0.09670 0.23806 133 4XX 0.14425 0.29573 0.08077 0.05892 -0.02145 134 4YY -0.06802 -0.01887 0.06292 0.04207 -0.05049 135 4ZZ -0.04546 -0.27177 -0.15335 -0.08853 0.08158 136 4XY 0.11377 -0.00530 0.02241 -0.03913 -0.17315 137 4XZ -0.10018 0.15680 0.30311 0.03245 -0.02061 138 4YZ 0.05355 -0.00594 -0.00903 0.05195 0.00446 139 18 H 1S -0.22176 -0.08171 0.09546 0.10463 0.24940 140 2S -0.13464 -0.08319 0.06470 0.18054 0.19272 141 19 O 1S 0.03841 -0.00952 0.00852 0.00466 0.03424 142 2S 0.54843 -0.07293 0.24712 -0.07798 0.50068 143 2PX -0.04158 0.03062 0.02663 -0.06248 -0.00674 144 2PY 0.07899 -0.02471 0.06965 -0.08914 0.03938 145 2PZ -0.05529 -0.01550 0.00620 0.09214 -0.01351 146 3S -1.85075 0.28640 -0.60751 0.16128 -1.69267 147 3PX 0.14592 -0.12758 0.26986 0.46627 0.10196 148 3PY -0.61565 0.23991 -0.37688 0.00161 -0.57969 149 3PZ 0.05538 0.06667 -0.20996 -0.31498 -0.10291 150 4XX 0.25001 0.03037 0.05060 -0.16053 0.09457 151 4YY 0.23803 -0.01268 0.02200 0.28741 0.18159 152 4ZZ -0.10097 -0.08512 0.07448 -0.13192 0.06040 153 4XY 0.01752 -0.00056 -0.04512 0.08937 0.04160 154 4XZ -0.06139 0.08137 -0.06241 0.07769 -0.15948 155 4YZ 0.12498 -0.05388 0.10397 -0.15933 0.08203 156 20 C 1S -0.03250 0.00026 -0.01610 0.00000 -0.02645 157 2S -0.44323 0.11410 -0.17802 0.00006 -0.49095 158 2PX 0.05837 0.03866 0.08620 0.00001 -0.01165 159 2PY 0.00001 0.00001 0.00001 -0.13666 -0.00001 160 2PZ -0.03687 0.02619 -0.08867 0.00000 -0.07861 161 3S 2.19385 -0.50933 1.30373 -0.00022 2.12198 162 3PX 0.26618 -0.07348 0.01509 -0.00005 0.27428 163 3PY 0.00004 0.00002 0.00004 -0.44917 -0.00003 164 3PZ -0.52965 0.24586 -0.18300 0.00003 -0.47763 165 4XX 0.01950 -0.02740 -0.10728 -0.00001 0.06201 166 4YY 0.07328 -0.05080 0.22696 0.00000 0.13476 167 4ZZ -0.10043 0.06001 -0.12583 0.00001 -0.15168 168 4XY 0.00000 -0.00001 -0.00001 0.06915 0.00000 169 4XZ -0.12533 0.02143 0.10769 0.00000 -0.04693 170 4YZ -0.00001 -0.00001 -0.00002 0.23097 0.00002 171 21 H 1S -0.18021 0.08949 -0.09807 0.00003 -0.25390 172 2S -0.27361 0.03970 -0.20133 0.00000 -0.20003 173 22 H 1S -0.06416 -0.03967 0.00398 0.00002 0.01655 174 2S -0.12929 -0.06289 -0.16082 0.00001 -0.20822 175 23 O 1S 0.03840 -0.00952 0.00852 -0.00467 0.03424 176 2S 0.54832 -0.07290 0.24705 0.07793 0.50067 177 2PX -0.04161 0.03062 0.02662 0.06250 -0.00674 178 2PY -0.07896 0.02472 -0.06964 -0.08913 -0.03942 179 2PZ -0.05529 -0.01549 0.00622 -0.09216 -0.01352 180 3S -1.85050 0.28631 -0.60729 -0.16105 -1.69259 181 3PX 0.14604 -0.12756 0.26998 -0.46631 0.10192 182 3PY 0.61561 -0.23991 0.37687 0.00150 0.57972 183 3PZ 0.05533 0.06664 -0.21003 0.31505 -0.10286 184 4XX 0.24998 0.03036 0.05056 0.16053 0.09462 185 4YY 0.23803 -0.01265 0.02202 -0.28743 0.18150 186 4ZZ -0.10101 -0.08512 0.07446 0.13190 0.06042 187 4XY -0.01751 0.00055 0.04513 0.08939 -0.04157 188 4XZ -0.06132 0.08136 -0.06239 -0.07765 -0.15950 189 4YZ -0.12495 0.05390 -0.10393 -0.15935 -0.08208 131 132 133 134 135 V V V V V Eigenvalues -- 1.77145 1.78117 1.83546 1.83723 1.87127 1 1 C 1S -0.00740 -0.01891 -0.03001 0.01362 -0.02108 2 2S -0.09750 -0.01809 -0.04461 0.17371 -0.25959 3 2PX 0.20881 -0.17163 0.19868 -0.07683 0.00366 4 2PY -0.03484 0.02181 0.08546 0.12662 0.00556 5 2PZ 0.00666 -0.08241 -0.06065 0.03851 -0.08512 6 3S 0.44535 0.61188 0.65507 -1.13028 0.96439 7 3PX -0.22978 0.47325 -0.31191 -0.19381 -0.26516 8 3PY 0.40910 0.24405 -0.00881 -1.07205 0.14189 9 3PZ -0.01715 0.09417 0.14383 0.59404 0.04603 10 4XX -0.02923 -0.18162 -0.01745 -0.07480 -0.10646 11 4YY 0.02968 -0.01766 0.05574 -0.10804 0.00743 12 4ZZ 0.02078 0.17387 -0.05840 0.19441 0.10582 13 4XY -0.13192 0.24899 -0.10706 -0.28124 -0.06774 14 4XZ 0.19899 0.06242 0.14266 0.04904 -0.03499 15 4YZ -0.06165 0.05935 0.04465 0.16044 -0.02566 16 2 C 1S -0.00515 0.03749 0.02283 -0.02822 0.00424 17 2S -0.13887 0.24193 -0.00276 -0.32042 0.46239 18 2PX -0.13196 -0.12143 -0.22144 -0.05335 0.03481 19 2PY -0.13534 0.02730 0.10119 -0.03410 -0.23720 20 2PZ -0.05654 -0.06427 0.05755 0.08273 0.04755 21 3S -0.13207 -1.66875 -0.14596 0.68642 -0.55514 22 3PX 0.25509 1.32134 0.15944 0.42506 -0.37774 23 3PY 0.02164 0.19977 -0.06069 -0.42263 0.31972 24 3PZ -0.12383 0.42797 -0.12712 -0.87845 -0.29834 25 4XX 0.16408 0.04703 -0.14355 -0.02849 0.22394 26 4YY -0.26594 -0.03942 0.29797 0.02122 -0.29730 27 4ZZ 0.08349 0.00911 -0.11982 -0.02543 -0.00412 28 4XY 0.26187 -0.03255 -0.12659 -0.11298 -0.29644 29 4XZ -0.01141 0.34070 0.21962 -0.03351 -0.11822 30 4YZ 0.01995 -0.08703 0.12587 0.07413 0.11907 31 3 H 1S -0.03207 0.23247 0.11248 -0.16055 0.03895 32 2S -0.06441 0.28939 -0.06905 -0.37769 -0.08966 33 4 C 1S -0.00514 -0.03750 0.02291 0.02815 0.00423 34 2S -0.13879 -0.24197 -0.00181 0.32049 0.46233 35 2PX -0.13195 0.12145 -0.22125 0.05403 0.03484 36 2PY 0.13532 0.02727 -0.10131 -0.03374 0.23719 37 2PZ -0.05652 0.06426 0.05729 -0.08289 0.04756 38 3S -0.13245 1.66878 -0.14790 -0.68605 -0.55497 39 3PX 0.25495 -1.32131 0.15796 -0.42549 -0.37780 40 3PY -0.02173 0.19984 0.05941 -0.42295 -0.31970 41 3PZ -0.12392 -0.42787 -0.12433 0.87876 -0.29843 42 4XX 0.16411 -0.04706 -0.14345 0.02895 0.22393 43 4YY -0.26595 0.03944 0.29792 -0.02219 -0.29728 44 4ZZ 0.08347 -0.00910 -0.11977 0.02582 -0.00414 45 4XY -0.26189 -0.03255 0.12620 -0.11339 0.29644 46 4XZ -0.01144 -0.34071 0.21968 0.03281 -0.11829 47 4YZ -0.01992 -0.08702 -0.12560 0.07447 -0.11907 48 5 H 1S -0.03206 -0.23247 0.11297 0.16021 0.03890 49 2S -0.06442 -0.28936 -0.06787 0.37788 -0.08971 50 6 H 1S 0.02634 0.02099 -0.11560 -0.04341 -0.07588 51 2S 0.12465 0.05212 -0.04221 -0.34441 -0.08302 52 7 C 1S 0.00576 0.02510 0.00823 0.08459 0.00077 53 2S 0.06735 0.02999 0.00422 0.77001 -0.02974 54 2PX -0.00975 0.05246 -0.05559 0.02363 -0.02718 55 2PY -0.01636 0.01069 -0.01373 -0.02331 0.05943 56 2PZ -0.03102 0.09597 -0.00412 -0.02312 0.10238 57 3S -0.25820 -0.63245 -0.24013 -2.65581 -0.19532 58 3PX 0.11560 -0.81094 0.22929 -0.29529 0.04614 59 3PY 0.00924 -0.13698 0.07618 -0.47564 0.02964 60 3PZ 0.12032 -0.05616 0.13276 0.17826 -0.01933 61 4XX -0.02202 -0.04065 -0.03161 -0.12472 -0.00924 62 4YY 0.10292 -0.01919 0.10422 -0.05214 -0.12223 63 4ZZ -0.09899 0.08435 -0.07098 0.22065 0.13763 64 4XY 0.02144 -0.05993 -0.01250 -0.00786 -0.03116 65 4XZ 0.09164 -0.01491 0.00527 -0.00428 -0.11659 66 4YZ 0.09161 0.02390 0.01873 -0.03926 -0.04084 67 8 H 1S 0.08083 -0.07223 0.08370 0.23731 -0.02167 68 2S 0.05872 -0.17240 0.03068 0.02188 0.01474 69 9 H 1S 0.01600 0.22648 0.01233 0.30485 0.02594 70 2S -0.03373 0.22731 -0.10329 0.24811 0.02726 71 10 C 1S 0.00577 -0.02510 0.00797 -0.08462 0.00077 72 2S 0.06754 -0.02996 0.00185 -0.77003 -0.02966 73 2PX -0.00977 -0.05245 -0.05568 -0.02346 -0.02718 74 2PY 0.01637 0.01070 0.01366 -0.02339 -0.05944 75 2PZ -0.03104 -0.09600 -0.00406 0.02314 0.10233 76 3S -0.25882 0.63247 -0.23186 2.65659 -0.19532 77 3PX 0.11569 0.81091 0.23036 0.29458 0.04608 78 3PY -0.00915 -0.13696 -0.07768 -0.47531 -0.02960 79 3PZ 0.12041 0.05615 0.13222 -0.17870 -0.01932 80 4XX -0.02203 0.04065 -0.03123 0.12485 -0.00923 81 4YY 0.10292 0.01920 0.10439 0.05176 -0.12222 82 4ZZ -0.09899 -0.08437 -0.07167 -0.22041 0.13761 83 4XY -0.02146 -0.05995 0.01247 -0.00791 0.03120 84 4XZ 0.09163 0.01493 0.00528 0.00426 -0.11662 85 4YZ -0.09156 0.02391 -0.01884 -0.03922 0.04082 86 11 H 1S 0.08089 0.07222 0.08299 -0.23759 -0.02169 87 2S 0.05878 0.17240 0.03065 -0.02199 0.01471 88 12 H 1S 0.01604 -0.22648 0.01137 -0.30490 0.02595 89 2S -0.03373 -0.22730 -0.10410 -0.24780 0.02729 90 13 C 1S 0.00420 -0.00752 0.00539 -0.04942 -0.00914 91 2S 0.25901 -0.28128 0.16706 -0.48056 -0.01176 92 2PX -0.05915 0.05818 -0.03058 0.02684 -0.02372 93 2PY -0.02823 -0.04735 -0.03845 0.14389 -0.03811 94 2PZ -0.02684 -0.03442 0.01270 0.01718 0.06249 95 3S -0.23305 0.51278 -0.12243 3.76220 -0.00490 96 3PX 0.44499 -0.08369 0.24914 -2.18054 0.06421 97 3PY -0.18494 0.33380 -0.03594 1.74012 0.05222 98 3PZ -0.09536 -0.04278 -0.13546 0.93128 -0.10110 99 4XX -0.23533 0.00833 -0.07660 -0.06219 -0.08456 100 4YY 0.06184 -0.03547 0.08627 0.08685 0.09017 101 4ZZ 0.17691 0.02467 -0.00745 0.02475 -0.06974 102 4XY -0.20108 -0.04645 -0.18600 -0.00876 -0.03911 103 4XZ -0.07005 0.00694 0.16670 0.29503 0.08307 104 4YZ 0.13122 0.04631 0.15012 0.00792 -0.08976 105 14 H 1S -0.22111 -0.04202 -0.12871 0.41388 0.04592 106 2S -0.10718 0.02109 -0.06054 0.74436 -0.06069 107 15 C 1S -0.00740 0.01891 -0.03005 -0.01353 -0.02107 108 2S -0.09749 0.01813 -0.04512 -0.17362 -0.25951 109 2PX 0.20881 0.17160 0.19893 0.07624 0.00368 110 2PY 0.03483 0.02181 -0.08507 0.12692 -0.00558 111 2PZ 0.00669 0.08243 -0.06078 -0.03833 -0.08508 112 3S 0.44529 -0.61205 0.65851 1.12827 0.96406 113 3PX -0.22977 -0.47318 -0.31141 0.19477 -0.26526 114 3PY -0.40895 0.24411 0.00552 -1.07218 -0.14166 115 3PZ -0.01705 -0.09419 0.14200 -0.59455 0.04595 116 4XX -0.02921 0.18164 -0.01720 0.07486 -0.10642 117 4YY 0.02967 0.01766 0.05608 0.10784 0.00741 118 4ZZ 0.02077 -0.17388 -0.05902 -0.19420 0.10580 119 4XY 0.13192 0.24896 0.10621 -0.28156 0.06778 120 4XZ 0.19898 -0.06242 0.14251 -0.04949 -0.03494 121 4YZ 0.06162 0.05937 -0.04414 0.16058 0.02567 122 16 H 1S 0.02632 -0.02098 -0.11547 0.04380 -0.07589 123 2S 0.12460 -0.05212 -0.04116 0.34459 -0.08309 124 17 C 1S 0.00420 0.00752 0.00554 0.04941 -0.00914 125 2S 0.25900 0.28124 0.16861 0.48006 -0.01180 126 2PX -0.05915 -0.05816 -0.03068 -0.02675 -0.02373 127 2PY 0.02821 -0.04737 0.03888 0.14377 0.03809 128 2PZ -0.02684 0.03440 0.01266 -0.01720 0.06249 129 3S -0.23283 -0.51276 -0.13422 -3.76181 -0.00446 130 3PX 0.44486 0.08363 0.25593 2.17980 0.06398 131 3PY 0.18483 0.33379 0.04144 1.74016 -0.05238 132 3PZ -0.09529 0.04285 -0.13835 -0.93076 -0.10095 133 4XX -0.23532 -0.00832 -0.07641 0.06243 -0.08457 134 4YY 0.06187 0.03544 0.08603 -0.08710 0.09016 135 4ZZ 0.17687 -0.02465 -0.00756 -0.02475 -0.06972 136 4XY 0.20107 -0.04647 0.18595 -0.00930 0.03911 137 4XZ -0.07002 -0.00699 0.16581 -0.29556 0.08311 138 4YZ -0.13121 0.04632 -0.15008 0.00836 0.08978 139 18 H 1S -0.22108 0.04203 -0.12999 -0.41352 0.04596 140 2S -0.10713 -0.02107 -0.06287 -0.74420 -0.06061 141 19 O 1S 0.02083 0.03415 0.00428 0.01063 0.03579 142 2S 0.22272 0.34658 0.31539 0.09763 0.20778 143 2PX -0.10473 -0.09723 0.15872 0.02109 -0.14719 144 2PY 0.05130 0.00920 0.02302 -0.09379 -0.05924 145 2PZ 0.04256 -0.07787 0.00393 -0.02479 0.05816 146 3S -0.77869 -1.43265 -0.73168 -0.50211 -1.05355 147 3PX 0.45802 -0.20594 -0.32974 -0.15908 0.06229 148 3PY -0.41862 -0.20103 -0.13477 0.14907 -0.18469 149 3PZ -0.26870 0.39706 -0.07914 -0.00813 -0.02632 150 4XX 0.08976 0.32935 0.03034 -0.00851 0.20012 151 4YY 0.05045 0.11129 0.17659 0.12948 0.13992 152 4ZZ 0.02688 -0.17420 -0.03036 -0.02559 -0.14584 153 4XY 0.03490 0.10593 -0.01285 0.08427 0.16706 154 4XZ -0.02084 0.04321 0.04090 0.11299 -0.08658 155 4YZ 0.10911 0.21133 -0.08398 -0.02635 -0.03246 156 20 C 1S -0.03499 0.00000 -0.02559 0.00004 -0.03809 157 2S -0.29121 0.00003 -0.42598 0.00067 -0.38913 158 2PX 0.11335 0.00000 -0.13490 0.00021 -0.04644 159 2PY -0.00001 -0.03659 -0.00004 -0.02503 -0.00001 160 2PZ -0.10599 -0.00001 0.04108 -0.00006 -0.02749 161 3S 1.92984 -0.00009 1.02424 -0.00166 1.44551 162 3PX 0.01491 -0.00003 0.82529 -0.00126 0.56755 163 3PY -0.00002 -0.03696 -0.00011 -0.06224 0.00001 164 3PZ -0.36730 0.00002 0.10369 -0.00013 -0.21475 165 4XX -0.06590 -0.00002 0.21202 -0.00033 0.20563 166 4YY 0.21552 0.00002 -0.29269 0.00044 -0.15330 167 4ZZ -0.13865 -0.00001 0.10118 -0.00014 -0.01665 168 4XY 0.00000 0.04355 -0.00007 -0.05714 0.00002 169 4XZ 0.10687 0.00001 -0.21977 0.00034 -0.20564 170 4YZ 0.00002 0.07484 -0.00005 -0.04217 0.00000 171 21 H 1S -0.21486 0.00001 -0.03334 0.00007 -0.15195 172 2S -0.29721 0.00000 0.22243 -0.00033 0.05349 173 22 H 1S -0.04448 0.00002 -0.26202 0.00038 -0.14324 174 2S -0.12019 0.00000 -0.16413 0.00026 -0.11491 175 23 O 1S 0.02083 -0.03415 0.00424 -0.01065 0.03579 176 2S 0.22271 -0.34663 0.31506 -0.09867 0.20779 177 2PX -0.10473 0.09722 0.15867 -0.02159 -0.14716 178 2PY -0.05132 0.00919 -0.02333 -0.09371 0.05923 179 2PZ 0.04256 0.07787 0.00402 0.02479 0.05815 180 3S -0.77864 1.43281 -0.72993 0.50456 -1.05352 181 3PX 0.45797 0.20598 -0.32924 0.16010 0.06225 182 3PY 0.41864 -0.20102 0.13521 0.14859 0.18470 183 3PZ -0.26869 -0.39707 -0.07915 0.00837 -0.02635 184 4XX 0.08977 -0.32937 0.03036 0.00840 0.20012 185 4YY 0.05039 -0.11132 0.17614 -0.13003 0.13989 186 4ZZ 0.02691 0.17421 -0.03025 0.02567 -0.14583 187 4XY -0.03487 0.10594 0.01313 0.08423 -0.16704 188 4XZ -0.02085 -0.04323 0.04054 -0.11310 -0.08657 189 4YZ -0.10912 0.21132 0.08391 -0.02658 0.03245 136 137 138 139 140 V V V V V Eigenvalues -- 1.90599 1.92546 1.93274 1.99707 2.01135 1 1 C 1S 0.00054 0.01682 -0.01644 -0.05013 0.00720 2 2S -0.06778 -0.29607 -0.20302 -0.79863 0.21824 3 2PX -0.04202 0.05287 0.07937 0.13511 -0.04858 4 2PY -0.05552 -0.10312 -0.06491 -0.14606 0.04585 5 2PZ -0.17192 0.07687 0.16454 -0.00931 0.02427 6 3S 0.35277 0.19007 0.63035 2.54337 -0.55818 7 3PX -0.02842 -0.09874 0.03627 0.00759 0.10385 8 3PY 0.43565 0.28414 0.90852 0.19739 0.33802 9 3PZ 0.50495 -0.03255 0.13791 0.09903 -0.23183 10 4XX -0.08765 0.23990 0.19017 -0.19456 0.09653 11 4YY 0.03004 -0.01307 -0.05684 0.37278 -0.24411 12 4ZZ 0.05847 -0.16302 -0.15135 -0.09400 0.09332 13 4XY -0.01843 0.03236 -0.07717 0.00997 -0.03017 14 4XZ -0.37097 0.06019 -0.08686 0.09397 0.02295 15 4YZ 0.16773 0.05381 -0.14785 0.04965 -0.02625 16 2 C 1S 0.02506 0.00722 0.04701 0.00723 -0.03175 17 2S -0.03598 0.05062 0.87779 0.31074 -0.06756 18 2PX -0.14126 -0.05049 0.08224 0.00558 -0.05421 19 2PY -0.05337 -0.01700 -0.04365 -0.06460 0.02488 20 2PZ -0.08163 -0.01673 0.10326 0.11288 0.07604 21 3S 0.09897 -0.24072 -2.38305 -0.46453 1.03128 22 3PX -0.25922 0.05478 0.73130 0.15639 -0.16007 23 3PY -0.20737 0.00376 0.02023 0.77229 -0.38070 24 3PZ 0.58532 0.12507 -0.08509 -0.45284 -0.24927 25 4XX 0.02903 0.02775 0.00696 -0.09133 -0.05220 26 4YY -0.01966 -0.01771 0.04333 0.03474 0.10728 27 4ZZ 0.04127 -0.01758 -0.12250 0.02965 -0.04345 28 4XY -0.06488 0.09499 -0.19195 0.03618 -0.08296 29 4XZ 0.19095 0.15150 0.08159 -0.00021 0.08154 30 4YZ 0.14010 0.12283 -0.06527 0.16916 -0.06511 31 3 H 1S 0.19165 0.11677 0.31268 -0.04829 -0.15280 32 2S 0.15451 0.06564 0.25454 -0.27187 -0.09195 33 4 C 1S -0.02506 0.00721 -0.04702 -0.00723 0.03175 34 2S 0.03592 0.05047 -0.87780 -0.31075 0.06759 35 2PX 0.14126 -0.05052 -0.08222 -0.00561 0.05426 36 2PY -0.05340 0.01699 -0.04364 -0.06460 0.02489 37 2PZ 0.08162 -0.01675 -0.10326 -0.11289 -0.07603 38 3S -0.09887 -0.24033 2.38306 0.46452 -1.03124 39 3PX 0.25926 0.05460 -0.73130 -0.15639 0.16008 40 3PY -0.20730 -0.00376 0.02024 0.77229 -0.38073 41 3PZ -0.58529 0.12510 0.08511 0.45288 0.24918 42 4XX -0.02908 0.02776 -0.00697 0.09134 0.05217 43 4YY 0.01967 -0.01770 -0.04334 -0.03475 -0.10726 44 4ZZ -0.04122 -0.01758 0.12251 -0.02964 0.04345 45 4XY -0.06493 -0.09503 -0.19193 0.03616 -0.08293 46 4XZ -0.19092 0.15149 -0.08164 0.00023 -0.08157 47 4YZ 0.14013 -0.12285 -0.06527 0.16917 -0.06506 48 5 H 1S -0.19167 0.11673 -0.31270 0.04829 0.15276 49 2S -0.15450 0.06558 -0.25453 0.27187 0.09191 50 6 H 1S 0.03396 0.07486 0.18994 -0.49888 0.31027 51 2S 0.13735 0.01393 0.22954 -0.04276 0.08629 52 7 C 1S 0.00035 -0.01848 0.01868 0.02536 -0.00314 53 2S -0.33106 0.43924 0.40341 0.12815 -0.01079 54 2PX -0.08417 -0.02179 -0.05527 -0.01781 0.01060 55 2PY 0.00875 0.21443 -0.04204 -0.09045 0.03505 56 2PZ 0.13181 -0.05699 -0.05388 0.07623 0.00678 57 3S 0.29987 -0.20412 -1.58201 -1.08722 0.05795 58 3PX 0.93134 0.01749 0.59777 0.15988 -0.11514 59 3PY 0.23911 -0.40467 -0.47104 0.32929 -0.34113 60 3PZ -0.07892 0.24778 0.51617 0.17361 -0.05294 61 4XX -0.14203 0.37465 0.17530 -0.03871 0.06772 62 4YY -0.03708 -0.41597 -0.00571 -0.03265 -0.00436 63 4ZZ 0.20138 0.01332 -0.18207 0.10422 -0.08104 64 4XY 0.24293 0.03314 0.03208 -0.14136 -0.02139 65 4XZ 0.13577 -0.00819 0.05931 -0.12312 0.02010 66 4YZ -0.01903 0.05301 -0.07616 -0.24711 0.14643 67 8 H 1S 0.22107 -0.21629 0.09574 0.06316 -0.04589 68 2S 0.25160 0.02464 0.23819 0.24012 -0.04632 69 9 H 1S -0.13679 -0.15688 -0.13277 0.04176 -0.00510 70 2S -0.31928 -0.01287 -0.15006 0.11752 -0.01468 71 10 C 1S -0.00035 -0.01848 -0.01868 -0.02536 0.00313 72 2S 0.33110 0.43918 -0.40348 -0.12811 0.01076 73 2PX 0.08417 -0.02180 0.05528 0.01781 -0.01059 74 2PY 0.00875 -0.21443 -0.04201 -0.09046 0.03508 75 2PZ -0.13183 -0.05698 0.05389 -0.07623 -0.00680 76 3S -0.29986 -0.20401 1.58203 1.08718 -0.05780 77 3PX -0.93138 0.01752 -0.59775 -0.15988 0.11509 78 3PY 0.23912 0.40456 -0.47108 0.32933 -0.34116 79 3PZ 0.07895 0.24772 -0.51625 -0.17356 0.05288 80 4XX 0.14206 0.37458 -0.17538 0.03874 -0.06767 81 4YY 0.03707 -0.41598 0.00580 0.03265 0.00434 82 4ZZ -0.20140 0.01340 0.18207 -0.10424 0.08100 83 4XY 0.24292 -0.03313 0.03210 -0.14137 -0.02138 84 4XZ -0.13574 -0.00821 -0.05931 0.12313 -0.02011 85 4YZ -0.01903 -0.05305 -0.07618 -0.24709 0.14648 86 11 H 1S -0.22109 -0.21626 -0.09569 -0.06316 0.04584 87 2S -0.25161 0.02464 -0.23819 -0.24012 0.04629 88 12 H 1S 0.13678 -0.15685 0.13280 -0.04178 0.00507 89 2S 0.31928 -0.01288 0.15006 -0.11752 0.01470 90 13 C 1S 0.01582 -0.00570 0.00645 0.00614 -0.00169 91 2S 0.27602 -0.15066 -0.09407 0.22742 -0.02393 92 2PX -0.00337 0.06063 0.10935 -0.07733 0.01697 93 2PY 0.03059 0.01512 0.04029 -0.10911 0.05453 94 2PZ 0.02223 -0.05496 -0.03218 0.05455 -0.01598 95 3S -1.34466 0.15585 -0.58104 -1.12914 -0.11117 96 3PX 0.52059 -0.08815 0.04437 0.92137 -0.05686 97 3PY -0.72954 -0.06793 -0.35943 -0.05128 -0.12248 98 3PZ -0.40715 0.05220 -0.20897 -0.56128 0.10042 99 4XX 0.02103 0.15738 0.16270 0.09694 -0.09270 100 4YY 0.02085 -0.02616 0.00394 -0.00817 0.00559 101 4ZZ -0.06594 -0.12701 -0.17026 -0.10729 0.07935 102 4XY 0.11453 0.07573 0.01610 -0.12738 0.05870 103 4XZ -0.10126 -0.05442 0.08509 0.04701 -0.00570 104 4YZ 0.03299 0.08189 -0.09248 0.06005 -0.02853 105 14 H 1S -0.07274 -0.05025 -0.01513 -0.16076 0.06874 106 2S -0.21961 0.02538 -0.06218 -0.19931 -0.01349 107 15 C 1S -0.00053 0.01683 0.01644 0.05013 -0.00720 108 2S 0.06780 -0.29604 0.20307 0.79857 -0.21803 109 2PX 0.04201 0.05286 -0.07938 -0.13511 0.04858 110 2PY -0.05551 0.10310 -0.06491 -0.14605 0.04579 111 2PZ 0.17194 0.07682 -0.16456 0.00932 -0.02427 112 3S -0.35292 0.18999 -0.63038 -2.54326 0.55793 113 3PX 0.02849 -0.09878 -0.03627 -0.00760 -0.10385 114 3PY 0.43567 -0.28395 0.90859 0.19734 0.33821 115 3PZ -0.50492 -0.03247 -0.13784 -0.09902 0.23185 116 4XX 0.08769 0.23985 -0.19021 0.19457 -0.09652 117 4YY -0.03006 -0.01305 0.05686 -0.37279 0.24415 118 4ZZ -0.05848 -0.16298 0.15136 0.09401 -0.09341 119 4XY -0.01848 -0.03235 -0.07717 0.00998 -0.03014 120 4XZ 0.37097 0.06018 0.08684 -0.09395 -0.02300 121 4YZ 0.16773 -0.05386 -0.14785 0.04962 -0.02625 122 16 H 1S -0.03394 0.07481 -0.18996 0.49889 -0.31033 123 2S -0.13733 0.01387 -0.22955 0.04277 -0.08633 124 17 C 1S -0.01582 -0.00570 -0.00645 -0.00614 0.00168 125 2S -0.27604 -0.15058 0.09409 -0.22741 0.02388 126 2PX 0.00338 0.06059 -0.10936 0.07732 -0.01695 127 2PY 0.03058 -0.01511 0.04029 -0.10912 0.05458 128 2PZ -0.02225 -0.05494 0.03219 -0.05456 0.01597 129 3S 1.34467 0.15583 0.58101 1.12910 0.11129 130 3PX -0.52061 -0.08813 -0.04435 -0.92135 0.05681 131 3PY -0.72957 0.06795 -0.35947 -0.05132 -0.12257 132 3PZ 0.40712 0.05219 0.20894 0.56127 -0.10040 133 4XX -0.02098 0.15736 -0.16273 -0.09694 0.09269 134 4YY -0.02088 -0.02614 -0.00393 0.00813 -0.00552 135 4ZZ 0.06594 -0.12701 0.17027 0.10733 -0.07944 136 4XY 0.11450 -0.07573 0.01611 -0.12741 0.05881 137 4XZ 0.10126 -0.05442 -0.08509 -0.04701 0.00567 138 4YZ 0.03297 -0.08190 -0.09248 0.06005 -0.02859 139 18 H 1S 0.07273 -0.05025 0.01514 0.16079 -0.06883 140 2S 0.21963 0.02537 0.06219 0.19930 0.01354 141 19 O 1S -0.00498 0.00811 0.02537 0.00036 -0.02567 142 2S -0.23471 0.28431 0.32689 0.23372 0.08175 143 2PX -0.08467 0.02458 0.00261 -0.06728 -0.19382 144 2PY -0.05634 0.01468 -0.08249 0.11376 0.25257 145 2PZ 0.01928 -0.00771 -0.06859 0.11825 0.15629 146 3S 0.58655 -0.83759 -1.35414 -0.46509 0.30039 147 3PX 0.24375 0.11936 -0.36421 0.03524 0.33730 148 3PY 0.17289 -0.28164 0.01719 -0.23805 -0.18125 149 3PZ -0.00156 -0.11058 0.29891 -0.22671 -0.26824 150 4XX -0.13831 -0.08263 0.01706 0.01282 0.08443 151 4YY 0.05523 0.12324 0.34388 0.02443 -0.23836 152 4ZZ -0.00159 0.07735 -0.12907 0.07258 0.12416 153 4XY 0.03193 0.10602 0.21144 0.13460 0.09248 154 4XZ 0.02076 -0.12684 0.06799 -0.06855 0.02675 155 4YZ -0.18961 0.06859 -0.08382 -0.07954 -0.10135 156 20 C 1S 0.00000 -0.02720 0.00000 0.00000 0.00000 157 2S 0.00003 -0.38714 0.00006 0.00000 0.00001 158 2PX 0.00001 -0.05610 0.00001 0.00001 -0.00001 159 2PY -0.02452 -0.00001 -0.09886 -0.21284 -0.25294 160 2PZ 0.00000 -0.05464 0.00001 -0.00001 0.00000 161 3S -0.00006 1.44047 -0.00021 0.00006 -0.00017 162 3PX -0.00006 0.24516 -0.00001 0.00002 -0.00009 163 3PY 0.02048 0.00000 -0.02634 0.00486 0.21272 164 3PZ -0.00001 -0.41969 0.00010 0.00002 -0.00006 165 4XX -0.00002 0.11942 -0.00003 0.00000 0.00001 166 4YY 0.00002 0.06930 0.00000 0.00000 0.00002 167 4ZZ 0.00000 -0.16383 0.00002 0.00000 -0.00004 168 4XY 0.10270 -0.00001 0.02626 0.24291 0.52116 169 4XZ 0.00001 -0.04183 0.00001 0.00002 -0.00001 170 4YZ -0.02672 0.00000 -0.02655 -0.17864 -0.42436 171 21 H 1S 0.00000 -0.23185 0.00005 -0.00001 -0.00001 172 2S -0.00002 -0.10057 0.00003 0.00000 -0.00001 173 22 H 1S 0.00001 0.04187 -0.00002 -0.00002 0.00007 174 2S 0.00001 -0.05276 0.00000 -0.00001 0.00003 175 23 O 1S 0.00497 0.00810 -0.02537 -0.00036 0.02567 176 2S 0.23471 0.28425 -0.32698 -0.23367 -0.08186 177 2PX 0.08470 0.02457 -0.00262 0.06728 0.19380 178 2PY -0.05635 -0.01470 -0.08249 0.11375 0.25260 179 2PZ -0.01930 -0.00769 0.06860 -0.11825 -0.15631 180 3S -0.58646 -0.83731 1.35444 0.46498 -0.30012 181 3PX -0.24374 0.11943 0.36418 -0.03525 -0.33726 182 3PY 0.17289 0.28165 0.01713 -0.23801 -0.18137 183 3PZ 0.00157 -0.11064 -0.29890 0.22669 0.26833 184 4XX 0.13826 -0.08263 -0.01704 -0.01281 -0.08447 185 4YY -0.05524 0.12316 -0.34391 -0.02441 0.23833 186 4ZZ 0.00163 0.07739 0.12902 -0.07258 -0.12414 187 4XY 0.03196 -0.10599 0.21150 0.13461 0.09242 188 4XZ -0.02075 -0.12687 -0.06796 0.06858 -0.02677 189 4YZ -0.18962 -0.06859 -0.08378 -0.07954 -0.10139 141 142 143 144 145 V V V V V Eigenvalues -- 2.01480 2.02179 2.05147 2.05680 2.07264 1 1 C 1S 0.01989 0.00083 -0.03761 -0.02342 0.01883 2 2S -0.61780 -0.14065 -0.13571 0.27521 -0.00009 3 2PX -0.02868 0.02347 -0.28760 -0.02650 0.05658 4 2PY -0.20654 -0.00504 0.05115 0.10668 -0.01935 5 2PZ -0.01250 0.04794 0.21140 0.01393 -0.08996 6 3S 0.76305 0.27737 0.77701 0.05159 -0.50373 7 3PX -0.07375 0.17598 0.28480 0.28817 0.12459 8 3PY 0.88534 -0.15167 -0.77647 -0.29576 -0.10831 9 3PZ 0.12176 -0.25256 -0.50388 -0.07950 0.50839 10 4XX 0.02087 -0.05695 -0.03288 -0.13327 0.06230 11 4YY -0.07588 -0.07576 0.14900 0.08724 0.01629 12 4ZZ 0.17529 0.13662 -0.13536 -0.03502 -0.05610 13 4XY -0.01275 0.19411 0.08899 0.10260 0.10423 14 4XZ 0.02935 0.23331 -0.04132 0.09196 -0.03152 15 4YZ -0.04791 -0.09575 -0.21802 -0.08183 0.17282 16 2 C 1S 0.00350 0.00034 -0.04097 -0.02930 -0.02473 17 2S 0.17730 -0.37602 -0.48891 0.04791 0.13356 18 2PX -0.20165 -0.02902 -0.09162 -0.08350 0.00409 19 2PY -0.04642 0.09427 -0.06648 -0.01100 -0.08884 20 2PZ 0.06534 -0.08916 0.03041 0.07190 -0.00163 21 3S -0.18787 0.09916 1.63664 0.57525 0.61551 22 3PX -0.05370 0.02640 0.75631 0.00048 0.28150 23 3PY 0.26174 -0.42085 0.03047 0.09514 0.37673 24 3PZ -0.38331 0.64504 -0.60127 -0.28522 0.05999 25 4XX 0.01624 0.12782 -0.08284 -0.05449 -0.14504 26 4YY -0.01869 -0.00691 0.03573 -0.14243 -0.26897 27 4ZZ 0.02080 -0.09696 0.05489 0.15300 0.38267 28 4XY 0.14307 -0.05585 0.09042 -0.13449 0.04653 29 4XZ 0.12975 0.00798 0.09741 0.03071 0.06564 30 4YZ 0.00110 0.20727 0.09584 -0.28706 -0.07140 31 3 H 1S -0.09731 0.29950 -0.29013 -0.32677 -0.31647 32 2S -0.14976 0.24699 -0.35645 -0.17210 0.03166 33 4 C 1S 0.00351 0.00035 0.04097 -0.02929 -0.02474 34 2S 0.17735 -0.37594 0.48901 0.04804 0.13334 35 2PX -0.20164 -0.02900 0.09166 -0.08347 0.00404 36 2PY 0.04643 -0.09427 -0.06643 0.01097 0.08887 37 2PZ 0.06535 -0.08919 -0.03041 0.07191 -0.00162 38 3S -0.18822 0.09863 -1.63649 0.57493 0.61608 39 3PX -0.05369 0.02637 -0.75620 0.00019 0.28176 40 3PY -0.26192 0.42075 0.03021 -0.09513 -0.37662 41 3PZ -0.38338 0.64528 0.60125 -0.28514 0.05967 42 4XX 0.01624 0.12786 0.08278 -0.05449 -0.14504 43 4YY -0.01872 -0.00692 -0.03581 -0.14246 -0.26898 44 4ZZ 0.02083 -0.09700 -0.05476 0.15303 0.38269 45 4XY -0.14310 0.05585 0.09035 0.13453 -0.04656 46 4XZ 0.12972 0.00794 -0.09741 0.03071 0.06568 47 4YZ -0.00113 -0.20725 0.09583 0.28706 0.07133 48 5 H 1S -0.09730 0.29961 0.29003 -0.32673 -0.31657 49 2S -0.14979 0.24709 0.35644 -0.17205 0.03152 50 6 H 1S 0.19147 -0.01293 -0.36147 -0.15297 0.02791 51 2S 0.23373 -0.11464 -0.27542 -0.13854 -0.05725 52 7 C 1S 0.01320 0.00135 0.02621 -0.02604 0.00904 53 2S -0.06505 0.19927 0.76000 0.00431 0.04348 54 2PX -0.00892 -0.07731 0.03413 -0.00992 -0.06977 55 2PY 0.01758 0.08278 -0.02594 0.01054 -0.01249 56 2PZ 0.07962 -0.02222 -0.19565 0.00199 -0.02726 57 3S -0.37765 -0.08646 -1.49535 0.28179 -0.28171 58 3PX -0.06884 0.24277 -0.42715 -0.18150 -0.02884 59 3PY -0.02792 -0.08905 -0.26169 0.02873 0.09394 60 3PZ 0.04631 0.04543 0.43738 -0.07620 0.02753 61 4XX -0.12874 -0.00903 0.02530 0.18956 -0.19618 62 4YY 0.06100 -0.13194 0.06440 -0.19566 0.11407 63 4ZZ 0.07976 0.12596 -0.15614 -0.04359 0.06078 64 4XY 0.04003 0.07399 0.24536 0.17366 0.14392 65 4XZ -0.03014 0.07070 0.16164 0.02725 -0.19548 66 4YZ 0.21396 -0.06703 -0.10901 -0.22196 0.10418 67 8 H 1S 0.07746 0.01066 0.01997 -0.25203 -0.03551 68 2S -0.01378 0.11837 -0.06582 0.01330 0.03138 69 9 H 1S 0.15245 -0.04808 0.14554 -0.05982 0.26465 70 2S 0.03910 -0.10104 0.17089 0.05597 -0.06645 71 10 C 1S 0.01320 0.00135 -0.02620 -0.02605 0.00905 72 2S -0.06502 0.19916 -0.76006 0.00407 0.04383 73 2PX -0.00893 -0.07732 -0.03414 -0.00992 -0.06977 74 2PY -0.01757 -0.08277 -0.02593 -0.01054 0.01250 75 2PZ 0.07962 -0.02220 0.19565 0.00205 -0.02734 76 3S -0.37779 -0.08627 1.49524 0.28221 -0.28250 77 3PX -0.06873 0.24287 0.42714 -0.18140 -0.02897 78 3PY 0.02781 0.08891 -0.26171 -0.02881 -0.09379 79 3PZ 0.04634 0.04538 -0.43740 -0.07633 0.02771 80 4XX -0.12876 -0.00906 -0.02545 0.18956 -0.19619 81 4YY 0.06102 -0.13196 -0.06424 -0.19571 0.11410 82 4ZZ 0.07977 0.12602 0.15614 -0.04351 0.06074 83 4XY -0.04004 -0.07393 0.24538 -0.17360 -0.14402 84 4XZ -0.03015 0.07064 -0.16171 0.02721 -0.19544 85 4YZ -0.21389 0.06705 -0.10914 0.22192 -0.10412 86 11 H 1S 0.07749 0.01067 -0.01991 -0.25204 -0.03548 87 2S -0.01373 0.11840 0.06580 0.01333 0.03137 88 12 H 1S 0.15245 -0.04809 -0.14541 -0.05986 0.26473 89 2S 0.03910 -0.10106 -0.17091 0.05593 -0.06640 90 13 C 1S 0.01805 0.01870 -0.02685 0.01330 -0.00367 91 2S 0.03026 0.30458 -0.83520 0.35396 -0.01695 92 2PX -0.06279 -0.07286 0.21341 -0.05536 0.03325 93 2PY 0.09638 0.14377 -0.03141 0.11421 0.02684 94 2PZ 0.03097 0.03787 -0.12116 0.01516 -0.04814 95 3S -0.26410 -0.41615 3.38256 -0.39956 0.27014 96 3PX 0.13374 0.21886 -1.31129 0.22379 -0.10583 97 3PY -0.23721 -0.14664 2.24255 -0.07448 -0.13398 98 3PZ -0.05892 -0.09158 0.78121 -0.09115 -0.01096 99 4XX -0.02238 0.06948 -0.08214 0.06636 0.20990 100 4YY -0.06972 -0.24472 -0.01233 -0.22213 -0.05991 101 4ZZ 0.15996 0.24897 0.17847 0.19035 -0.13958 102 4XY 0.33247 0.05470 -0.06653 -0.11488 -0.07716 103 4XZ 0.07392 0.05804 -0.14978 0.06353 -0.02201 104 4YZ -0.19722 -0.00214 0.00522 0.06710 0.09870 105 14 H 1S 0.26700 0.05383 0.14824 -0.06088 -0.15634 106 2S -0.14238 -0.09409 0.66973 -0.04158 0.02995 107 15 C 1S 0.01989 0.00083 0.03762 -0.02342 0.01883 108 2S -0.61792 -0.14067 0.13570 0.27519 -0.00012 109 2PX -0.02866 0.02353 0.28761 -0.02641 0.05645 110 2PY 0.20656 0.00505 0.05120 -0.10665 0.01934 111 2PZ -0.01249 0.04790 -0.21144 0.01386 -0.08988 112 3S 0.76335 0.27736 -0.77738 0.05151 -0.50365 113 3PX -0.07376 0.17589 -0.28482 0.28813 0.12477 114 3PY -0.88523 0.15168 -0.77656 0.29549 0.10858 115 3PZ 0.12177 -0.25237 0.50409 -0.07936 0.50832 116 4XX 0.02083 -0.05696 0.03293 -0.13328 0.06231 117 4YY -0.07578 -0.07573 -0.14897 0.08720 0.01633 118 4ZZ 0.17526 0.13663 0.13532 -0.03496 -0.05616 119 4XY 0.01274 -0.19412 0.08900 -0.10259 -0.10430 120 4XZ 0.02935 0.23329 0.04125 0.09197 -0.03158 121 4YZ 0.04788 0.09568 -0.21814 0.08178 -0.17274 122 16 H 1S 0.19134 -0.01295 0.36153 -0.15288 0.02782 123 2S 0.23369 -0.11463 0.27546 -0.13844 -0.05736 124 17 C 1S 0.01805 0.01871 0.02684 0.01331 -0.00369 125 2S 0.03028 0.30472 0.83504 0.35421 -0.01734 126 2PX -0.06280 -0.07290 -0.21337 -0.05542 0.03336 127 2PY -0.09636 -0.14377 -0.03137 -0.11421 -0.02684 128 2PZ 0.03097 0.03789 0.12113 0.01519 -0.04820 129 3S -0.26412 -0.41658 -3.38225 -0.40065 0.27164 130 3PX 0.13382 0.21903 1.31112 0.22426 -0.10651 131 3PY 0.23717 0.14696 2.24263 0.07513 0.13307 132 3PZ -0.05897 -0.09172 -0.78100 -0.09140 -0.01061 133 4XX -0.02234 0.06955 0.08218 0.06636 0.20992 134 4YY -0.06975 -0.24471 0.01242 -0.22212 -0.05990 135 4ZZ 0.15995 0.24889 -0.17863 0.19031 -0.13956 136 4XY -0.33245 -0.05470 -0.06652 0.11487 0.07717 137 4XZ 0.07390 0.05809 0.14972 0.06357 -0.02205 138 4YZ 0.19719 0.00209 0.00522 -0.06715 -0.09869 139 18 H 1S 0.26697 0.05379 -0.14830 -0.06094 -0.15627 140 2S -0.14239 -0.09418 -0.66969 -0.04179 0.03025 141 19 O 1S 0.00326 0.01205 0.00519 0.00267 0.00827 142 2S 0.42882 -0.07261 -0.13060 0.19201 0.26705 143 2PX 0.01657 0.01644 -0.10527 -0.03531 0.13360 144 2PY 0.11063 0.00391 -0.03316 0.07304 -0.01994 145 2PZ -0.00217 0.12087 0.01522 -0.03188 0.03184 146 3S -0.88438 -0.07164 0.04259 -0.30346 -0.75798 147 3PX 0.03816 -0.20176 0.16379 0.01681 -0.23361 148 3PY -0.29156 -0.13131 0.03363 -0.09133 -0.12150 149 3PZ 0.00713 -0.35497 -0.03532 0.22965 -0.21986 150 4XX 0.04657 0.13557 0.03584 0.02919 -0.08362 151 4YY 0.12346 0.00324 -0.02819 -0.02023 0.14436 152 4ZZ 0.00614 -0.12731 -0.03636 0.09665 0.04371 153 4XY 0.04886 -0.25967 -0.00237 0.08070 -0.03913 154 4XZ 0.20087 -0.08816 0.13533 0.21172 -0.16373 155 4YZ 0.00282 -0.18389 -0.03571 0.04190 -0.17799 156 20 C 1S -0.03743 0.01824 0.00000 -0.00947 -0.02192 157 2S -0.14123 0.05277 -0.00004 0.22852 -0.23486 158 2PX 0.06467 0.03326 0.00000 0.11511 0.04484 159 2PY -0.00002 -0.00002 -0.03808 0.00000 0.00000 160 2PZ -0.06868 0.06591 0.00001 -0.04944 0.02837 161 3S 1.30101 -0.16868 0.00009 0.01627 0.89570 162 3PX 0.15918 0.44789 0.00008 -0.40805 0.66487 163 3PY 0.00003 0.00001 -0.05417 -0.00001 0.00000 164 3PZ -0.04930 0.50629 0.00001 -0.12290 0.13406 165 4XX 0.13301 -0.26286 -0.00005 0.09420 -0.32385 166 4YY -0.28217 0.15508 0.00003 -0.29871 0.10804 167 4ZZ 0.17118 0.11113 0.00002 0.20695 0.21812 168 4XY 0.00007 0.00005 -0.00153 -0.00001 -0.00001 169 4XZ 0.13859 -0.02691 -0.00002 0.10665 -0.16685 170 4YZ -0.00005 -0.00004 -0.03353 0.00002 0.00000 171 21 H 1S -0.25598 0.36593 0.00004 -0.19296 0.28845 172 2S -0.07828 0.17206 0.00001 -0.15990 0.06491 173 22 H 1S -0.29793 -0.23952 -0.00003 -0.09654 -0.31120 174 2S -0.10437 -0.11037 -0.00001 0.07413 -0.12872 175 23 O 1S 0.00326 0.01206 -0.00519 0.00266 0.00827 176 2S 0.42880 -0.07257 0.13064 0.19202 0.26700 177 2PX 0.01662 0.01650 0.10532 -0.03530 0.13358 178 2PY -0.11056 -0.00388 -0.03314 -0.07306 0.01996 179 2PZ -0.00219 0.12083 -0.01522 -0.03186 0.03184 180 3S -0.88447 -0.07177 -0.04270 -0.30339 -0.75796 181 3PX 0.03806 -0.20187 -0.16384 0.01680 -0.23360 182 3PY 0.29152 0.13129 0.03359 0.09134 0.12145 183 3PZ 0.00716 -0.35488 0.03527 0.22960 -0.21986 184 4XX 0.04654 0.13554 -0.03590 0.02917 -0.08362 185 4YY 0.12352 0.00332 0.02824 -0.02023 0.14436 186 4ZZ 0.00612 -0.12734 0.03638 0.09668 0.04371 187 4XY -0.04884 0.25968 -0.00238 -0.08070 0.03913 188 4XZ 0.20085 -0.08818 -0.13540 0.21169 -0.16369 189 4YZ -0.00281 0.18387 -0.03566 -0.04188 0.17801 146 147 148 149 150 V V V V V Eigenvalues -- 2.09644 2.12498 2.12960 2.18739 2.21056 1 1 C 1S -0.01159 -0.02237 -0.01529 -0.07295 -0.01409 2 2S 0.12109 -0.08683 -0.04156 -0.52077 -0.24845 3 2PX -0.04692 -0.04373 0.19387 0.00230 -0.02258 4 2PY 0.04905 -0.00520 0.01231 -0.02478 -0.04431 5 2PZ 0.06303 0.03074 -0.09194 -0.02209 -0.00479 6 3S -0.01432 0.66267 1.28495 2.58947 0.79222 7 3PX -0.20966 0.17202 -0.63027 -0.21183 -0.49062 8 3PY -0.17332 0.42083 0.41236 1.04923 0.31150 9 3PZ -0.02911 -0.04965 -0.16794 0.10194 -0.04502 10 4XX 0.04329 0.01957 -0.15305 0.07813 -0.07408 11 4YY 0.02470 -0.02693 0.15250 0.14561 0.05965 12 4ZZ -0.10829 0.00958 0.00560 -0.18198 0.03483 13 4XY -0.09720 0.04980 -0.32307 -0.06437 -0.22063 14 4XZ -0.05759 0.15537 0.14172 -0.08640 -0.10327 15 4YZ -0.00474 0.00827 -0.09106 0.15416 -0.21187 16 2 C 1S 0.00232 0.02373 0.00104 0.02472 0.01674 17 2S -0.15859 0.01060 0.43939 0.36102 0.44235 18 2PX 0.01297 -0.04499 0.15806 -0.00330 -0.17527 19 2PY 0.06954 -0.02996 -0.03385 -0.07524 -0.07345 20 2PZ -0.07010 -0.04312 0.00701 -0.01155 0.06023 21 3S 0.09059 -0.40269 -0.42214 -1.39639 -0.77191 22 3PX -0.26374 -0.01465 -0.11694 -0.13430 0.00620 23 3PY -0.16744 0.01135 0.39350 -0.01739 0.15962 24 3PZ 0.13247 -0.21192 1.14498 -0.55319 -0.58085 25 4XX 0.03361 0.01320 -0.08099 -0.14409 -0.15614 26 4YY 0.03862 0.06869 0.08485 0.02405 -0.02862 27 4ZZ -0.03160 -0.01940 -0.08029 0.06930 0.16162 28 4XY 0.05182 0.00882 -0.00859 0.03524 0.04881 29 4XZ -0.09040 -0.01993 -0.00728 -0.30073 0.05250 30 4YZ -0.14870 -0.05344 -0.04253 0.00189 -0.12809 31 3 H 1S -0.04509 -0.01085 0.26240 -0.03821 -0.19996 32 2S 0.06607 -0.01673 0.39275 -0.00775 -0.12390 33 4 C 1S 0.00232 0.02373 -0.00105 0.02472 0.01672 34 2S -0.15865 0.01047 -0.43937 0.36093 0.44259 35 2PX 0.01295 -0.04506 -0.15804 -0.00329 -0.17529 36 2PY -0.06954 0.02994 -0.03387 0.07524 0.07347 37 2PZ -0.07010 -0.04311 -0.00698 -0.01158 0.06032 38 3S 0.09069 -0.40271 0.42226 -1.39623 -0.77178 39 3PX -0.26368 -0.01462 0.11693 -0.13441 0.00618 40 3PY 0.16747 -0.01121 0.39356 0.01750 -0.15976 41 3PZ 0.13244 -0.21260 -1.14492 -0.55291 -0.58079 42 4XX 0.03362 0.01322 0.08098 -0.14407 -0.15632 43 4YY 0.03860 0.06864 -0.08485 0.02404 -0.02854 44 4ZZ -0.03159 -0.01934 0.08026 0.06928 0.16167 45 4XY -0.05182 -0.00882 -0.00856 -0.03523 -0.04888 46 4XZ -0.09040 -0.01992 0.00730 -0.30076 0.05260 47 4YZ 0.14870 0.05342 -0.04257 -0.00189 0.12796 48 5 H 1S -0.04511 -0.01099 -0.26238 -0.03814 -0.19996 49 2S 0.06605 -0.01695 -0.39277 -0.00767 -0.12392 50 6 H 1S -0.04926 0.02895 -0.13834 -0.15851 -0.06077 51 2S -0.04099 0.15647 0.09884 0.25045 0.04728 52 7 C 1S 0.00117 0.00677 -0.02624 0.01496 -0.01234 53 2S 0.33310 -0.02975 -0.18032 0.10155 0.20619 54 2PX -0.01487 -0.04521 -0.06621 -0.02759 0.01222 55 2PY 0.09865 -0.03066 0.04750 0.01290 0.09915 56 2PZ -0.08565 0.05351 0.01192 0.07707 -0.03016 57 3S -0.17999 -0.22332 0.62907 -0.81827 -0.15473 58 3PX 0.03635 -0.45947 0.90236 0.22245 0.16962 59 3PY -0.17723 0.02319 0.29195 -0.00161 -0.12066 60 3PZ 0.27166 0.05438 0.00887 0.49523 0.19926 61 4XX 0.19016 0.17036 -0.07434 0.24625 0.05082 62 4YY -0.10480 0.05894 0.07877 0.09231 -0.18553 63 4ZZ -0.11822 -0.20276 -0.03530 -0.33217 0.05266 64 4XY -0.01407 0.41285 0.20354 -0.15155 -0.17793 65 4XZ -0.10327 -0.32671 0.14623 0.07534 0.04831 66 4YZ -0.05222 0.03411 0.08784 0.07300 -0.04641 67 8 H 1S -0.09552 -0.42704 0.15656 0.10588 0.12269 68 2S -0.06644 0.01022 0.21309 0.02362 -0.11512 69 9 H 1S -0.03799 0.34671 -0.15923 -0.14336 -0.15475 70 2S -0.05865 0.11932 -0.25291 -0.05145 -0.04212 71 10 C 1S 0.00118 0.00678 0.02623 0.01495 -0.01233 72 2S 0.33316 -0.02968 0.18031 0.10149 0.20638 73 2PX -0.01487 -0.04518 0.06623 -0.02759 0.01219 74 2PY -0.09863 0.03068 0.04749 -0.01291 -0.09915 75 2PZ -0.08567 0.05352 -0.01194 0.07707 -0.03018 76 3S -0.18011 -0.22364 -0.62893 -0.81804 -0.15539 77 3PX 0.03632 -0.45986 -0.90216 0.22240 0.16992 78 3PY 0.17722 -0.02301 0.29194 0.00146 0.12082 79 3PZ 0.27171 0.05437 -0.00889 0.49518 0.19944 80 4XX 0.19017 0.17042 0.07426 0.24623 0.05081 81 4YY -0.10480 0.05889 -0.07881 0.09233 -0.18553 82 4ZZ -0.11822 -0.20275 0.03541 -0.33217 0.05265 83 4XY 0.01410 -0.41272 0.20377 0.15156 0.17807 84 4XZ -0.10329 -0.32681 -0.14604 0.07534 0.04816 85 4YZ 0.05224 -0.03407 0.08785 -0.07295 0.04643 86 11 H 1S -0.09552 -0.42711 -0.15635 0.10586 0.12277 87 2S -0.06644 0.01013 -0.21310 0.02360 -0.11506 88 12 H 1S -0.03798 0.34678 0.15904 -0.14335 -0.15473 89 2S -0.05863 0.11942 0.25286 -0.05144 -0.04219 90 13 C 1S -0.02427 0.00127 0.02039 0.04374 0.00187 91 2S -0.36024 -0.03635 0.77705 0.28424 -0.00514 92 2PX 0.03907 -0.06419 -0.25128 -0.01798 0.01927 93 2PY -0.16758 -0.05363 -0.05534 0.15978 0.01203 94 2PZ -0.02280 0.00314 0.10950 -0.00283 0.01564 95 3S 0.41625 -0.30520 -2.78147 -0.95963 0.02186 96 3PX -0.27703 0.21486 1.49123 0.53886 0.01703 97 3PY 0.29205 0.12848 -1.32610 -0.16618 -0.09030 98 3PZ 0.18244 -0.06737 -0.53294 -0.29969 0.08241 99 4XX -0.19132 -0.20439 -0.30213 -0.01324 -0.09407 100 4YY 0.26240 0.16321 0.01132 -0.14257 -0.02441 101 4ZZ -0.15288 -0.00848 0.21659 0.27112 0.14333 102 4XY 0.03896 0.13511 -0.10458 0.07941 0.02428 103 4XZ -0.08934 0.18226 -0.09685 0.38805 -0.13394 104 4YZ -0.00434 -0.03684 0.03187 -0.02127 -0.09210 105 14 H 1S 0.05179 0.19107 -0.14965 0.18127 0.01258 106 2S 0.11569 -0.11844 -0.49480 -0.19671 0.01308 107 15 C 1S -0.01159 -0.02236 0.01530 -0.07294 -0.01410 108 2S 0.12112 -0.08681 0.04161 -0.52074 -0.24851 109 2PX -0.04694 -0.04381 -0.19386 0.00229 -0.02259 110 2PY -0.04907 0.00520 0.01230 0.02477 0.04429 111 2PZ 0.06304 0.03078 0.09193 -0.02211 -0.00476 112 3S -0.01442 0.66201 -1.28522 2.58938 0.79264 113 3PX -0.20968 0.17236 0.63018 -0.21187 -0.49099 114 3PY 0.17345 -0.42068 0.41251 -1.04917 -0.31163 115 3PZ -0.02907 -0.04962 0.16798 0.10193 -0.04506 116 4XX 0.04331 0.01964 0.15303 0.07814 -0.07400 117 4YY 0.02471 -0.02702 -0.15248 0.14564 0.05954 118 4ZZ -0.10832 0.00960 -0.00561 -0.18203 0.03486 119 4XY 0.09719 -0.04997 -0.32301 0.06438 0.22075 120 4XZ -0.05759 0.15531 -0.14183 -0.08640 -0.10331 121 4YZ 0.00475 -0.00833 -0.09105 -0.15414 0.21188 122 16 H 1S -0.04929 0.02904 0.13832 -0.15852 -0.06073 123 2S -0.04103 0.15644 -0.09889 0.25044 0.04727 124 17 C 1S -0.02428 0.00126 -0.02039 0.04374 0.00186 125 2S -0.36032 -0.03668 -0.77701 0.28425 -0.00501 126 2PX 0.03909 -0.06409 0.25130 -0.01798 0.01924 127 2PY 0.16757 0.05360 -0.05536 -0.15979 -0.01214 128 2PZ -0.02279 0.00310 -0.10949 -0.00285 0.01564 129 3S 0.41666 -0.30405 2.78156 -0.95959 0.02166 130 3PX -0.27723 0.21424 -1.49128 0.53882 0.01721 131 3PY -0.29225 -0.12901 -1.32609 0.16624 0.09055 132 3PZ 0.18249 -0.06716 0.53286 -0.29966 0.08243 133 4XX -0.19129 -0.20425 0.30222 -0.01322 -0.09421 134 4YY 0.26240 0.16319 -0.01142 -0.14257 -0.02434 135 4ZZ -0.15290 -0.00857 -0.21655 0.27110 0.14336 136 4XY -0.03897 -0.13518 -0.10452 -0.07944 -0.02436 137 4XZ -0.08932 0.18229 0.09676 0.38804 -0.13404 138 4YZ 0.00438 0.03688 0.03188 0.02125 0.09216 139 18 H 1S 0.05181 0.19113 0.14957 0.18126 0.01260 140 2S 0.11576 -0.11824 0.49485 -0.19671 0.01297 141 19 O 1S -0.00289 -0.00302 0.00138 0.00031 0.01417 142 2S 0.23513 -0.25792 -0.05499 -0.08008 0.03295 143 2PX 0.02045 0.02454 -0.05613 -0.04454 0.15894 144 2PY 0.07762 -0.06796 0.01445 -0.02221 -0.09595 145 2PZ 0.10142 -0.05853 -0.05073 0.03996 -0.09219 146 3S -0.46472 0.62500 0.23852 0.14292 -0.36053 147 3PX -0.19380 0.07414 0.20856 0.26720 -0.14345 148 3PY -0.15163 0.16566 -0.05979 -0.05028 -0.08416 149 3PZ -0.25273 0.13753 0.16649 -0.24337 0.00412 150 4XX 0.23583 0.07033 0.17433 -0.08433 0.09915 151 4YY 0.10470 -0.10343 -0.03844 0.05761 0.02222 152 4ZZ -0.29115 -0.06414 -0.14029 -0.00724 -0.05800 153 4XY -0.17215 -0.02147 0.03904 0.04814 -0.17417 154 4XZ 0.07339 0.05896 0.17893 -0.11038 0.15182 155 4YZ -0.19085 0.12343 0.13066 -0.06139 0.06960 156 20 C 1S -0.00155 0.01176 0.00000 -0.02411 -0.02408 157 2S 0.04856 0.07039 0.00000 -0.34395 -0.52274 158 2PX 0.04222 0.02016 -0.00001 -0.09144 -0.11048 159 2PY 0.00001 -0.00001 -0.01105 0.00000 -0.00003 160 2PZ 0.02614 0.03558 -0.00001 -0.03617 0.02506 161 3S 0.22383 -0.55802 0.00003 0.95440 0.92499 162 3PX 0.43333 -0.18604 -0.00001 0.64935 1.19446 163 3PY -0.00001 -0.00001 -0.05228 -0.00001 0.00005 164 3PZ 0.79233 -0.17654 0.00001 0.20953 -0.06351 165 4XX -0.19935 -0.07541 0.00005 -0.13910 -0.18763 166 4YY -0.08053 0.17572 -0.00005 0.10825 0.26428 167 4ZZ 0.31146 -0.15941 0.00001 0.06316 -0.09270 168 4XY 0.00000 0.00000 0.00248 -0.00003 -0.00001 169 4XZ 0.38396 -0.30598 0.00006 0.01774 -0.58569 170 4YZ 0.00002 0.00000 0.02509 -0.00001 -0.00009 171 21 H 1S 0.15458 0.17166 -0.00006 0.08583 0.40655 172 2S 0.21055 -0.08474 0.00002 0.18373 0.26175 173 22 H 1S -0.57304 0.29735 -0.00002 -0.22485 -0.05344 174 2S -0.16867 0.00284 0.00001 -0.18232 -0.09879 175 23 O 1S -0.00289 -0.00302 -0.00138 0.00030 0.01418 176 2S 0.23514 -0.25791 0.05505 -0.08006 0.03276 177 2PX 0.02045 0.02455 0.05611 -0.04453 0.15886 178 2PY -0.07761 0.06797 0.01442 0.02219 0.09604 179 2PZ 0.10142 -0.05850 0.05074 0.03995 -0.09218 180 3S -0.46475 0.62485 -0.23863 0.14303 -0.36028 181 3PX -0.19383 0.07403 -0.20856 0.26723 -0.14330 182 3PY 0.15161 -0.16569 -0.05976 0.05029 0.08406 183 3PZ -0.25274 0.13744 -0.16650 -0.24333 0.00411 184 4XX 0.23582 0.07023 -0.17436 -0.08433 0.09916 185 4YY 0.10473 -0.10340 0.03846 0.05759 0.02221 186 4ZZ -0.29117 -0.06406 0.14033 -0.00725 -0.05802 187 4XY 0.17215 0.02150 0.03901 -0.04816 0.17410 188 4XZ 0.07341 0.05887 -0.17894 -0.11035 0.15174 189 4YZ 0.19089 -0.12336 0.13068 0.06136 -0.06968 151 152 153 154 155 V V V V V Eigenvalues -- 2.21615 2.24409 2.26306 2.31061 2.36655 1 1 C 1S 0.01472 -0.00893 0.03334 -0.03880 0.02083 2 2S 0.12885 -0.52123 -0.13521 0.19656 0.06448 3 2PX 0.03056 0.17043 -0.01144 -0.00578 0.03818 4 2PY -0.01704 -0.12332 -0.07647 0.14121 -0.03809 5 2PZ -0.05579 0.09281 -0.00222 0.03334 -0.02055 6 3S -0.68837 0.87039 -0.57185 1.01282 -0.52181 7 3PX 0.52212 0.48078 0.04255 -0.01242 -0.25472 8 3PY -0.24281 0.85760 -0.07018 -0.05976 -0.29499 9 3PZ 0.06217 -0.33433 0.00736 0.16653 0.02206 10 4XX -0.12430 0.03994 0.12717 0.00683 -0.08789 11 4YY 0.16107 -0.15967 -0.12344 0.00868 0.23374 12 4ZZ -0.02701 0.20199 0.06957 -0.11585 -0.14849 13 4XY 0.16728 0.12596 0.10643 0.00359 -0.28108 14 4XZ 0.11592 0.17711 0.05848 0.09419 -0.20693 15 4YZ 0.04050 -0.04618 -0.10846 0.26196 0.02809 16 2 C 1S 0.01989 0.02449 0.00749 0.00423 0.00152 17 2S -0.37095 0.67925 0.09806 -0.05189 -0.07597 18 2PX 0.05026 0.02303 0.05406 -0.07639 0.09725 19 2PY 0.04355 0.11351 0.00180 0.04509 0.01536 20 2PZ -0.13770 0.22846 0.00280 0.02473 -0.00091 21 3S -0.29752 -1.47914 -0.49300 0.13100 -0.12042 22 3PX -0.08862 0.37035 -0.18943 0.04884 0.37974 23 3PY -0.24870 0.50896 0.09387 0.42889 -0.09135 24 3PZ 0.12802 -1.95755 0.05380 0.08321 -0.14832 25 4XX 0.29755 -0.30694 0.00953 0.03240 0.03491 26 4YY -0.16139 -0.02926 0.02815 -0.08800 0.08246 27 4ZZ -0.06822 0.27719 -0.05752 0.10656 -0.12585 28 4XY -0.11857 -0.06251 -0.07009 -0.02160 0.11448 29 4XZ -0.17943 0.06770 -0.26930 0.15101 0.11587 30 4YZ -0.19954 -0.18004 0.18693 0.19281 -0.01015 31 3 H 1S 0.05787 -0.49272 0.13507 -0.01132 0.03314 32 2S 0.11311 -0.50070 0.02142 -0.10301 -0.06439 33 4 C 1S -0.01991 -0.02450 -0.00749 -0.00423 0.00152 34 2S 0.37070 -0.67927 -0.09800 0.05190 -0.07594 35 2PX -0.05015 -0.02305 -0.05406 0.07638 0.09724 36 2PY 0.04351 0.11352 0.00182 0.04509 -0.01536 37 2PZ 0.13768 -0.22846 -0.00280 -0.02473 -0.00093 38 3S 0.29797 1.47928 0.49290 -0.13103 -0.12067 39 3PX 0.08864 -0.37031 0.18944 -0.04887 0.37964 40 3PY -0.24860 0.50882 0.09385 0.42889 0.09129 41 3PZ -0.12771 1.95761 -0.05384 -0.08320 -0.14825 42 4XX -0.29745 0.30694 -0.00953 -0.03241 0.03494 43 4YY 0.16141 0.02927 -0.02820 0.08798 0.08244 44 4ZZ 0.06810 -0.27718 0.05755 -0.10653 -0.12586 45 4XY -0.11856 -0.06251 -0.07010 -0.02159 -0.11448 46 4XZ 0.17940 -0.06770 0.26928 -0.15103 0.11585 47 4YZ -0.19961 -0.18001 0.18693 0.19281 0.01018 48 5 H 1S -0.05776 0.49270 -0.13509 0.01132 0.03317 49 2S -0.11305 0.50069 -0.02142 0.10301 -0.06435 50 6 H 1S -0.08314 0.19419 0.13933 -0.12520 -0.15782 51 2S 0.01328 0.15846 -0.02865 -0.07493 -0.03474 52 7 C 1S -0.02341 0.04025 -0.01117 0.02454 -0.01571 53 2S -0.37358 0.20253 0.09279 0.03058 -0.10316 54 2PX 0.03359 -0.07595 -0.03872 -0.06745 0.00215 55 2PY -0.00995 -0.01898 0.04856 -0.08507 -0.04958 56 2PZ 0.03198 0.06639 -0.04024 0.02175 -0.01540 57 3S 1.26366 -1.42537 0.10577 -0.62459 0.26054 58 3PX -0.36989 0.78302 0.12004 0.26527 -0.01752 59 3PY 0.36137 -0.66298 0.06100 -0.16056 0.08774 60 3PZ -0.28701 0.10243 -0.30473 0.55566 -0.24803 61 4XX 0.00040 -0.04707 -0.33301 0.45310 -0.05978 62 4YY 0.00274 -0.08338 0.06512 -0.15791 -0.02201 63 4ZZ 0.04642 0.16740 0.19811 -0.23511 0.05427 64 4XY 0.24591 0.26153 0.22023 0.27026 0.07782 65 4XZ 0.25517 0.18051 -0.04111 -0.01169 -0.38796 66 4YZ 0.04701 -0.06416 -0.06503 0.07120 0.05154 67 8 H 1S -0.12605 0.19519 0.05522 -0.17146 -0.17087 68 2S -0.09179 0.28507 0.10284 0.07706 0.11976 69 9 H 1S -0.05242 -0.05362 0.16616 -0.06338 0.19311 70 2S 0.07388 -0.21032 -0.04006 -0.17398 -0.01321 71 10 C 1S 0.02341 -0.04025 0.01118 -0.02454 -0.01572 72 2S 0.37344 -0.20254 -0.09277 -0.03056 -0.10321 73 2PX -0.03360 0.07596 0.03871 0.06745 0.00215 74 2PY -0.00989 -0.01896 0.04855 -0.08507 0.04957 75 2PZ -0.03196 -0.06639 0.04024 -0.02176 -0.01541 76 3S -1.26355 1.42540 -0.10585 0.62457 0.26096 77 3PX 0.36980 -0.78305 -0.12001 -0.26526 -0.01751 78 3PY 0.36128 -0.66300 0.06097 -0.16052 -0.08784 79 3PZ 0.28692 -0.10251 0.30477 -0.55566 -0.24815 80 4XX -0.00044 0.04705 0.33300 -0.45310 -0.05982 81 4YY -0.00263 0.08340 -0.06510 0.15790 -0.02197 82 4ZZ -0.04645 -0.16739 -0.19813 0.23511 0.05427 83 4XY 0.24583 0.26151 0.22026 0.27025 -0.07777 84 4XZ -0.25518 -0.18049 0.04112 0.01170 -0.38797 85 4YZ 0.04698 -0.06414 -0.06503 0.07120 -0.05155 86 11 H 1S 0.12599 -0.19521 -0.05520 0.17146 -0.17087 87 2S 0.09185 -0.28506 -0.10284 -0.07707 0.11976 88 12 H 1S 0.05250 0.05364 -0.16616 0.06337 0.19309 89 2S -0.07386 0.21034 0.04005 0.17398 -0.01321 90 13 C 1S 0.01157 0.01226 -0.00042 0.00475 0.00119 91 2S -0.11623 0.12749 -0.08877 0.25396 0.38144 92 2PX 0.01481 0.00428 0.04025 -0.09713 -0.10374 93 2PY -0.16919 -0.05419 -0.02409 0.03259 0.13842 94 2PZ 0.00664 0.02742 -0.03803 0.01671 0.06296 95 3S 0.05787 -1.59987 0.12760 -0.61208 0.12440 96 3PX -0.18309 0.79370 -0.17434 0.36236 0.08533 97 3PY 0.23151 -0.49050 -0.10901 -0.06527 -0.32434 98 3PZ -0.10481 -0.59605 0.03939 -0.40375 0.02693 99 4XX 0.24329 0.08725 0.12687 0.03286 0.13651 100 4YY -0.13569 -0.06525 -0.05260 0.05553 -0.32646 101 4ZZ -0.07343 -0.06342 -0.09140 -0.10739 0.18303 102 4XY -0.15557 -0.04517 0.02380 -0.14304 -0.05220 103 4XZ 0.16661 0.05219 -0.12017 0.26955 -0.14480 104 4YZ 0.10723 -0.01507 -0.13114 -0.19508 -0.01153 105 14 H 1S -0.05528 -0.09006 -0.03318 0.02883 -0.09911 106 2S 0.11866 -0.27711 0.01747 -0.12375 -0.07103 107 15 C 1S -0.01471 0.00894 -0.03335 0.03880 0.02084 108 2S -0.12871 0.52126 0.13516 -0.19657 0.06461 109 2PX -0.03055 -0.17043 0.01144 0.00578 0.03818 110 2PY -0.01707 -0.12331 -0.07647 0.14121 0.03808 111 2PZ 0.05578 -0.09281 0.00220 -0.03333 -0.02056 112 3S 0.68794 -0.87057 0.57200 -1.01276 -0.52228 113 3PX -0.52182 -0.48076 -0.04259 0.01241 -0.25476 114 3PY -0.24265 0.85762 -0.07024 -0.05978 0.29522 115 3PZ -0.06215 0.33439 -0.00732 -0.16654 0.02207 116 4XX 0.12434 -0.03994 -0.12716 -0.00683 -0.08790 117 4YY -0.16109 0.15965 0.12348 -0.00872 0.23376 118 4ZZ 0.02698 -0.20197 -0.06961 0.11589 -0.14852 119 4XY 0.16716 0.12594 0.10644 0.00360 0.28111 120 4XZ -0.11585 -0.17707 -0.05848 -0.09420 -0.20691 121 4YZ 0.04034 -0.04615 -0.10847 0.26197 -0.02805 122 16 H 1S 0.08317 -0.19416 -0.13935 0.12521 -0.15783 123 2S -0.01331 -0.15848 0.02866 0.07494 -0.03477 124 17 C 1S -0.01157 -0.01227 0.00042 -0.00475 0.00119 125 2S 0.11628 -0.12752 0.08879 -0.25398 0.38146 126 2PX -0.01482 -0.00428 -0.04025 0.09714 -0.10375 127 2PY -0.16920 -0.05417 -0.02411 0.03260 -0.13843 128 2PZ -0.00666 -0.02743 0.03802 -0.01671 0.06296 129 3S -0.05792 1.59993 -0.12762 0.61208 0.12455 130 3PX 0.18311 -0.79372 0.17436 -0.36237 0.08524 131 3PY 0.23148 -0.49057 -0.10898 -0.06532 0.32434 132 3PZ 0.10476 0.59604 -0.03942 0.40375 0.02701 133 4XX -0.24321 -0.08726 -0.12685 -0.03287 0.13651 134 4YY 0.13566 0.06528 0.05260 -0.05549 -0.32646 135 4ZZ 0.07337 0.06339 0.09139 0.10736 0.18303 136 4XY -0.15554 -0.04517 0.02379 -0.14302 0.05222 137 4XZ -0.16653 -0.05221 0.12019 -0.26956 -0.14481 138 4YZ 0.10717 -0.01507 -0.13115 -0.19509 0.01147 139 18 H 1S 0.05527 0.09005 0.03317 -0.02883 -0.09911 140 2S -0.11868 0.27712 -0.01748 0.12376 -0.07101 141 19 O 1S -0.01503 0.02907 -0.01434 0.00077 -0.02443 142 2S 0.32286 0.00153 0.11290 -0.19777 -0.23396 143 2PX 0.12454 -0.06122 0.03238 -0.06652 0.01433 144 2PY 0.13302 -0.06097 0.07068 -0.01412 -0.00665 145 2PZ -0.02830 0.08101 -0.07428 -0.01325 0.04098 146 3S -0.32554 -0.86640 -0.00793 0.36929 0.95916 147 3PX -0.23039 -0.31619 0.09076 0.26483 0.12171 148 3PY -0.15509 -0.07798 -0.10973 -0.00503 0.28040 149 3PZ 0.05414 -0.21658 0.19143 0.02616 -0.16463 150 4XX -0.03129 0.06554 -0.05877 -0.04301 0.06748 151 4YY 0.03528 0.00563 -0.10605 -0.11539 0.02429 152 4ZZ 0.04269 0.03187 0.13737 0.13397 -0.23195 153 4XY -0.09936 -0.08973 0.14926 0.04331 -0.08089 154 4XZ 0.15965 -0.24981 0.05610 -0.08967 -0.05919 155 4YZ -0.10603 -0.03425 0.30609 0.16618 -0.12359 156 20 C 1S 0.00001 0.00000 0.00000 0.00000 0.01271 157 2S 0.00014 0.00002 -0.00003 0.00001 0.00483 158 2PX 0.00003 0.00000 0.00000 0.00000 -0.05168 159 2PY -0.09664 0.04077 -0.00501 0.06808 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.05186 161 3S -0.00023 -0.00006 0.00009 0.00000 -0.45912 162 3PX -0.00031 -0.00004 0.00006 0.00000 -0.25089 163 3PY 0.13200 -0.07948 0.06331 -0.03909 -0.00001 164 3PZ 0.00004 -0.00003 0.00000 -0.00001 0.25781 165 4XX 0.00004 0.00002 -0.00003 -0.00001 0.37059 166 4YY -0.00008 -0.00002 0.00004 0.00001 0.03577 167 4ZZ 0.00004 0.00000 -0.00001 0.00000 -0.40608 168 4XY 0.01256 -0.22637 0.41455 0.20228 -0.00001 169 4XZ 0.00018 -0.00001 -0.00002 -0.00002 0.23112 170 4YZ -0.25876 -0.06804 0.37462 0.27737 0.00001 171 21 H 1S -0.00011 -0.00001 0.00002 0.00001 -0.21490 172 2S -0.00007 -0.00001 0.00001 -0.00001 0.08338 173 22 H 1S -0.00001 0.00002 0.00000 0.00001 0.23554 174 2S 0.00002 0.00002 -0.00001 0.00000 -0.19064 175 23 O 1S 0.01502 -0.02907 0.01434 -0.00076 -0.02443 176 2S -0.32288 -0.00153 -0.11289 0.19778 -0.23396 177 2PX -0.12464 0.06122 -0.03238 0.06652 0.01433 178 2PY 0.13296 -0.06097 0.07069 -0.01412 0.00664 179 2PZ 0.02836 -0.08103 0.07427 0.01325 0.04098 180 3S 0.32575 0.86638 0.00787 -0.36933 0.95921 181 3PX 0.23048 0.31616 -0.09074 -0.26483 0.12174 182 3PY -0.15512 -0.07800 -0.10971 -0.00502 -0.28040 183 3PZ -0.05418 0.21666 -0.19147 -0.02615 -0.16462 184 4XX 0.03125 -0.06555 0.05875 0.04299 0.06747 185 4YY -0.03529 -0.00565 0.10606 0.11538 0.02430 186 4ZZ -0.04268 -0.03184 -0.13736 -0.13394 -0.23197 187 4XY -0.09945 -0.08974 0.14925 0.04330 0.08088 188 4XZ -0.15975 0.24984 -0.05612 0.08967 -0.05918 189 4YZ -0.10599 -0.03427 0.30610 0.16617 0.12358 156 157 158 159 160 V V V V V Eigenvalues -- 2.37321 2.39124 2.41232 2.44113 2.46302 1 1 C 1S -0.06136 -0.01164 0.04609 -0.03532 0.01365 2 2S -1.11242 -0.05964 0.42491 -0.74716 0.16428 3 2PX 0.08422 0.09687 -0.12034 -0.14033 0.04782 4 2PY -0.19275 0.03689 0.01785 -0.14689 0.04254 5 2PZ 0.05568 -0.02748 -0.12915 0.02917 0.01905 6 3S 3.28758 0.27171 -1.89138 2.39919 -0.69249 7 3PX 0.13290 0.00315 -0.07542 -0.25226 0.53249 8 3PY 1.90150 0.24406 -0.82784 1.30967 -0.65781 9 3PZ 0.24153 -0.27900 -0.43589 0.30172 -0.15604 10 4XX -0.04969 0.04116 0.06682 0.07969 -0.39650 11 4YY -0.04191 -0.23767 0.05855 -0.05073 0.44413 12 4ZZ 0.25765 0.22557 -0.15767 0.09123 -0.05363 13 4XY 0.13924 -0.05824 -0.06630 -0.13948 0.23482 14 4XZ -0.02988 -0.24987 0.02755 0.04804 -0.07353 15 4YZ 0.09776 -0.31337 -0.02419 0.08231 -0.15799 16 2 C 1S 0.03709 0.00994 -0.04165 -0.03165 -0.03556 17 2S 0.52589 -0.30803 -0.38742 -0.53378 -0.02133 18 2PX 0.22403 -0.08374 -0.14467 0.17588 0.02302 19 2PY -0.00603 0.10924 -0.04961 0.01924 0.10509 20 2PZ 0.12732 -0.02431 -0.04827 -0.09109 0.06708 21 3S -0.98261 0.11400 1.24901 2.24789 0.77243 22 3PX 0.44373 -0.12774 0.02092 0.20533 0.08211 23 3PY 0.41336 -0.07873 -0.51344 -0.66035 -0.02791 24 3PZ -0.71030 0.29079 0.39996 1.34335 0.67846 25 4XX 0.07571 -0.10306 -0.06339 -0.13086 -0.13284 26 4YY -0.04119 0.18644 0.10736 -0.03740 -0.09536 27 4ZZ -0.14598 0.07709 -0.00594 0.26893 0.19818 28 4XY 0.13033 -0.00464 0.13146 -0.02448 0.07954 29 4XZ -0.06337 -0.16082 -0.00906 -0.06495 0.01179 30 4YZ 0.25611 0.19558 -0.07041 0.02304 0.20405 31 3 H 1S 0.14076 0.07952 -0.07412 -0.03193 0.02286 32 2S -0.33186 0.09856 0.19505 0.38923 0.21980 33 4 C 1S -0.03709 0.00993 0.04165 0.03165 -0.03557 34 2S -0.52584 -0.30819 0.38745 0.53378 -0.02135 35 2PX -0.22401 -0.08376 0.14468 -0.17589 0.02304 36 2PY -0.00601 -0.10924 -0.04961 0.01923 -0.10509 37 2PZ -0.12731 -0.02435 0.04826 0.09110 0.06708 38 3S 0.98270 0.11440 -1.24905 -2.24786 0.77271 39 3PX -0.44369 -0.12779 -0.02091 -0.20535 0.08216 40 3PY 0.41328 0.07885 -0.51341 -0.66029 0.02798 41 3PZ 0.71034 0.29105 -0.40002 -1.34335 0.67851 42 4XX -0.07570 -0.10309 0.06339 0.13085 -0.13284 43 4YY 0.04111 0.18646 -0.10735 0.03741 -0.09531 44 4ZZ 0.14600 0.07713 0.00592 -0.26891 0.19813 45 4XY 0.13033 0.00469 0.13146 -0.02447 -0.07955 46 4XZ 0.06341 -0.16078 0.00909 0.06493 0.01180 47 4YZ 0.25614 -0.19553 -0.07041 0.02304 -0.20406 48 5 H 1S -0.14078 0.07950 0.07412 0.03193 0.02286 49 2S 0.33186 0.09864 -0.19506 -0.38922 0.21980 50 6 H 1S 0.10269 0.17010 -0.02255 0.07207 -0.30006 51 2S 0.35142 0.01358 -0.11423 0.25868 -0.12925 52 7 C 1S 0.09675 0.00244 -0.06696 0.03320 -0.00984 53 2S 0.74077 0.08116 -0.57565 -0.16223 0.22541 54 2PX -0.03381 -0.01571 0.01427 0.03257 0.00389 55 2PY -0.04810 0.04903 0.06875 -0.09165 0.01615 56 2PZ 0.10259 0.01133 -0.03372 0.15897 -0.09464 57 3S -4.31806 -0.05389 2.88616 -1.20866 0.10983 58 3PX 0.29094 0.05383 -0.28187 -0.75710 -0.05369 59 3PY -1.32866 -0.07938 0.63533 -0.24658 -0.00699 60 3PZ 1.13131 0.01813 -0.96909 0.30084 -0.10988 61 4XX 0.20212 0.06159 -0.27723 0.33361 -0.04584 62 4YY -0.17902 -0.07869 0.15319 -0.24509 -0.10111 63 4ZZ -0.04450 0.01630 0.14566 0.02823 0.05360 64 4XY -0.02143 0.05013 0.08313 0.19257 0.04377 65 4XZ 0.01461 -0.29141 -0.17798 -0.26533 0.04019 66 4YZ 0.35852 -0.06351 0.08364 -0.12508 0.01596 67 8 H 1S 0.27690 -0.14131 -0.20026 -0.33772 -0.02372 68 2S 0.09613 0.10224 -0.08020 -0.12508 0.07870 69 9 H 1S 0.16307 0.08802 0.07957 0.22649 0.01481 70 2S -0.11909 -0.02966 0.05628 0.19305 0.01578 71 10 C 1S -0.09675 0.00243 0.06695 -0.03320 -0.00983 72 2S -0.74080 0.08103 0.57565 0.16224 0.22546 73 2PX 0.03382 -0.01571 -0.01428 -0.03257 0.00389 74 2PY -0.04808 -0.04903 0.06874 -0.09164 -0.01613 75 2PZ -0.10259 0.01132 0.03372 -0.15898 -0.09462 76 3S 4.31807 -0.05327 -2.88615 1.20867 0.10944 77 3PX -0.29094 0.05374 0.28186 0.75711 -0.05375 78 3PY -1.32861 0.07914 0.63527 -0.24654 0.00709 79 3PZ -1.13141 0.01801 0.96914 -0.30085 -0.10978 80 4XX -0.20213 0.06160 0.27722 -0.33361 -0.04581 81 4YY 0.17900 -0.07868 -0.15320 0.24511 -0.10113 82 4ZZ 0.04453 0.01629 -0.14564 -0.02824 0.05359 83 4XY -0.02144 -0.05012 0.08314 0.19254 -0.04381 84 4XZ -0.01455 -0.29143 0.17800 0.26535 0.04014 85 4YZ 0.35853 0.06359 0.08363 -0.12505 -0.01598 86 11 H 1S -0.27687 -0.14138 0.20027 0.33772 -0.02375 87 2S -0.09615 0.10222 0.08019 0.12508 0.07871 88 12 H 1S -0.16308 0.08799 -0.07958 -0.22650 0.01486 89 2S 0.11911 -0.02963 -0.05629 -0.19305 0.01579 90 13 C 1S 0.01379 0.01636 -0.01772 -0.03189 -0.00657 91 2S -0.12765 -0.01049 -0.03787 -0.00411 -0.13628 92 2PX 0.09581 0.10472 -0.06982 0.02883 -0.00282 93 2PY -0.03986 0.06680 0.03117 0.17991 -0.13437 94 2PZ -0.08703 -0.00570 -0.04950 -0.00737 0.02241 95 3S -1.69994 -0.22477 1.26637 -0.09828 -0.10112 96 3PX 0.73323 0.22435 -0.60504 0.39107 -0.13951 97 3PY -0.50993 -0.03757 0.43964 -0.06579 0.42098 98 3PZ -0.37118 -0.04601 0.02186 -0.12442 0.07658 99 4XX -0.09678 -0.19929 0.10046 -0.00147 -0.26754 100 4YY -0.05517 0.00017 0.04831 0.22278 0.21132 101 4ZZ 0.17342 0.22361 -0.16089 -0.26741 -0.00194 102 4XY -0.15774 -0.17960 -0.28241 0.21098 0.08354 103 4XZ -0.10854 -0.01937 -0.02817 -0.17126 0.06161 104 4YZ -0.22353 0.01035 -0.60953 0.07353 -0.07279 105 14 H 1S -0.06503 -0.06024 -0.00465 -0.06812 0.18416 106 2S -0.19351 -0.05745 0.14994 -0.13505 0.07809 107 15 C 1S 0.06136 -0.01164 -0.04609 0.03532 0.01365 108 2S 1.11248 -0.05947 -0.42492 0.74716 0.16415 109 2PX -0.08425 0.09684 0.12033 0.14034 0.04782 110 2PY -0.19275 -0.03692 0.01785 -0.14689 -0.04253 111 2PZ -0.05568 -0.02749 0.12915 -0.02919 0.01905 112 3S -3.28776 0.27138 1.89139 -2.39915 -0.69206 113 3PX -0.13287 0.00312 0.07541 0.25229 0.53249 114 3PY 1.90161 -0.24381 -0.82785 1.30965 0.65761 115 3PZ -0.24133 -0.27901 0.43584 -0.30165 -0.15595 116 4XX 0.04967 0.04116 -0.06684 -0.07970 -0.39650 117 4YY 0.04193 -0.23770 -0.05849 0.05072 0.44411 118 4ZZ -0.25767 0.22557 0.15763 -0.09121 -0.05359 119 4XY 0.13919 0.05830 -0.06629 -0.13950 -0.23482 120 4XZ 0.02995 -0.24987 -0.02754 -0.04808 -0.07356 121 4YZ 0.09771 0.31334 -0.02423 0.08235 0.15803 122 16 H 1S -0.10271 0.17008 0.02251 -0.07207 -0.30006 123 2S -0.35144 0.01354 0.11423 -0.25866 -0.12922 124 17 C 1S -0.01379 0.01635 0.01772 0.03190 -0.00657 125 2S 0.12762 -0.01046 0.03788 0.00411 -0.13629 126 2PX -0.09583 0.10471 0.06981 -0.02882 -0.00281 127 2PY -0.03984 -0.06682 0.03117 0.17991 0.13435 128 2PZ 0.08703 -0.00569 0.04951 0.00738 0.02241 129 3S 1.70000 -0.22452 -1.26636 0.09822 -0.10124 130 3PX -0.73329 0.22426 0.60502 -0.39103 -0.13941 131 3PY -0.51001 0.03749 0.43966 -0.06582 -0.42098 132 3PZ 0.37116 -0.04595 -0.02182 0.12440 0.07652 133 4XX 0.09681 -0.19928 -0.10044 0.00143 -0.26756 134 4YY 0.05522 0.00020 -0.04824 -0.22276 0.21133 135 4ZZ -0.17351 0.22356 0.16080 0.26744 -0.00193 136 4XY -0.15778 0.17954 -0.28243 0.21098 -0.08355 137 4XZ 0.10854 -0.01934 0.02816 0.17130 0.06160 138 4YZ -0.22351 -0.01046 -0.60954 0.07349 0.07280 139 18 H 1S 0.06505 -0.06023 0.00466 0.06813 0.18416 140 2S 0.19353 -0.05743 -0.14994 0.13504 0.07807 141 19 O 1S 0.01146 -0.00328 -0.00823 -0.00932 0.01137 142 2S 0.29412 0.11170 -0.12819 0.10991 0.20640 143 2PX 0.07250 0.00227 -0.03407 0.03314 0.03901 144 2PY 0.02421 0.02610 -0.02424 0.04421 0.02964 145 2PZ -0.04167 0.02466 0.04964 -0.02588 0.01898 146 3S -0.94376 -0.19904 0.46154 0.23917 -0.61419 147 3PX -0.40960 -0.15922 0.15059 0.13559 -0.23869 148 3PY -0.15716 -0.00171 0.15756 -0.06974 -0.15310 149 3PZ 0.09358 0.00790 -0.09662 0.12135 -0.12618 150 4XX -0.03449 -0.29026 0.11462 0.20113 -0.19982 151 4YY 0.10877 0.06345 0.04495 -0.06518 0.06609 152 4ZZ 0.03482 0.21890 -0.23572 -0.19094 0.23353 153 4XY -0.10508 0.12676 0.02130 -0.07818 -0.11933 154 4XZ 0.04446 -0.14258 0.03527 0.32821 -0.06188 155 4YZ -0.10087 0.09868 -0.13078 0.01222 -0.22824 156 20 C 1S 0.00000 0.00653 0.00000 0.00000 0.00047 157 2S 0.00002 0.07480 -0.00003 -0.00001 0.14837 158 2PX 0.00001 -0.01355 -0.00001 0.00000 0.07121 159 2PY -0.03283 -0.00001 -0.02059 -0.07973 0.00000 160 2PZ -0.00001 0.01030 0.00000 0.00000 -0.05402 161 3S 0.00002 -0.21478 0.00004 0.00003 0.11067 162 3PX -0.00001 -0.19834 0.00004 0.00001 -0.18912 163 3PY -0.01364 0.00000 0.02677 -0.03899 0.00002 164 3PZ -0.00003 0.02302 0.00002 0.00001 -0.03501 165 4XX 0.00004 -0.27992 0.00000 -0.00001 0.28305 166 4YY 0.00002 -0.11846 0.00000 0.00000 0.04929 167 4ZZ -0.00006 0.38593 0.00001 0.00001 -0.34728 168 4XY -0.13457 -0.00001 -0.11476 -0.15297 0.00002 169 4XZ -0.00002 0.09981 0.00001 0.00001 0.09124 170 4YZ -0.12303 -0.00002 -0.20557 -0.13635 0.00000 171 21 H 1S -0.00002 0.07525 0.00001 0.00000 -0.22291 172 2S 0.00000 -0.09999 0.00001 0.00000 -0.03587 173 22 H 1S 0.00004 -0.18889 -0.00002 -0.00001 0.21105 174 2S -0.00001 0.10632 0.00000 0.00000 -0.12062 175 23 O 1S -0.01146 -0.00329 0.00823 0.00932 0.01137 176 2S -0.29413 0.11164 0.12819 -0.10987 0.20640 177 2PX -0.07251 0.00225 0.03408 -0.03313 0.03902 178 2PY 0.02422 -0.02610 -0.02424 0.04420 -0.02964 179 2PZ 0.04165 0.02466 -0.04964 0.02588 0.01898 180 3S 0.94373 -0.19883 -0.46154 -0.23925 -0.61420 181 3PX 0.40964 -0.15913 -0.15058 -0.13561 -0.23868 182 3PY -0.15713 0.00170 0.15755 -0.06972 0.15309 183 3PZ -0.09355 0.00789 0.09659 -0.12138 -0.12620 184 4XX 0.03454 -0.29023 -0.11459 -0.20115 -0.19981 185 4YY -0.10881 0.06340 -0.04493 0.06520 0.06608 186 4ZZ -0.03482 0.21891 0.23567 0.19094 0.23353 187 4XY -0.10505 -0.12676 0.02130 -0.07819 0.11932 188 4XZ -0.04441 -0.14259 -0.03527 -0.32823 -0.06190 189 4YZ -0.10084 -0.09872 -0.13078 0.01222 0.22825 161 162 163 164 165 V V V V V Eigenvalues -- 2.46839 2.48833 2.54457 2.57286 2.62385 1 1 C 1S -0.03437 -0.00799 0.08491 0.00526 -0.01105 2 2S -0.16331 -0.25488 0.72989 -0.47184 -0.10743 3 2PX 0.02448 -0.01165 0.01227 -0.14167 0.10015 4 2PY -0.00253 -0.04280 0.04368 -0.11054 -0.01951 5 2PZ -0.00623 -0.06064 0.11441 0.00904 0.00694 6 3S 0.97867 0.65347 -3.51819 0.74419 0.45848 7 3PX 0.03183 0.68476 0.29233 -0.38059 0.31684 8 3PY 0.86933 0.48048 -1.63360 0.47504 0.38077 9 3PZ 0.18166 0.28236 0.17728 0.02926 0.17201 10 4XX 0.22206 0.00043 -0.03049 -0.01597 -0.07108 11 4YY -0.52083 0.08655 0.13756 0.18903 -0.07017 12 4ZZ 0.30064 -0.01605 -0.15951 -0.00528 0.16069 13 4XY 0.09204 0.01447 0.06888 -0.16728 0.25234 14 4XZ -0.09718 -0.00260 -0.05644 0.01641 -0.20527 15 4YZ 0.00762 0.00237 0.22633 0.05089 0.03222 16 2 C 1S 0.00663 -0.04664 0.04925 -0.07490 -0.00439 17 2S 0.11530 0.03350 0.56428 -0.80638 0.19428 18 2PX -0.12822 -0.05861 -0.25403 0.01809 0.12136 19 2PY -0.06730 -0.09607 0.04495 -0.14483 -0.07481 20 2PZ 0.01219 0.04863 0.05098 -0.05652 0.03507 21 3S -0.27261 1.28251 -2.75706 3.47819 -0.30405 22 3PX -0.03615 -0.55677 -0.72138 0.51557 0.44616 23 3PY 0.16473 -1.07879 0.54389 -1.34770 0.29614 24 3PZ -0.24546 0.01667 -0.97124 0.41943 -0.38734 25 4XX -0.08660 0.02832 -0.15628 -0.12705 -0.08127 26 4YY -0.04352 0.29165 -0.17623 0.41334 -0.03759 27 4ZZ 0.13827 -0.42638 0.27403 -0.16970 0.06150 28 4XY 0.00932 0.05225 0.24275 -0.13319 -0.04035 29 4XZ -0.12830 -0.00916 -0.40131 0.11743 0.38828 30 4YZ -0.09268 -0.17654 -0.12211 -0.28925 0.02068 31 3 H 1S -0.13064 0.06933 -0.13036 -0.21208 -0.09693 32 2S -0.03013 0.00425 -0.07928 0.08443 -0.08705 33 4 C 1S 0.00664 0.04664 -0.04925 0.07490 -0.00439 34 2S 0.11543 -0.03352 -0.56425 0.80637 0.19431 35 2PX -0.12821 0.05862 0.25401 -0.01809 0.12136 36 2PY 0.06729 -0.09608 0.04496 -0.14484 0.07480 37 2PZ 0.01221 -0.04863 -0.05098 0.05651 0.03507 38 3S -0.27307 -1.28243 2.75705 -3.47816 -0.30412 39 3PX -0.03616 0.55676 0.72138 -0.51560 0.44610 40 3PY -0.16491 -1.07876 0.54381 -1.34766 -0.29618 41 3PZ -0.24562 -0.01665 0.97121 -0.41947 -0.38731 42 4XX -0.08661 -0.02833 0.15631 0.12705 -0.08123 43 4YY -0.04356 -0.29164 0.17623 -0.41332 -0.03763 44 4ZZ 0.13831 0.42637 -0.27407 0.16967 0.06149 45 4XY -0.00932 0.05224 0.24272 -0.13320 0.04032 46 4XZ -0.12831 0.00919 0.40130 -0.11746 0.38827 47 4YZ 0.09265 -0.17660 -0.12208 -0.28929 -0.02071 48 5 H 1S -0.13064 -0.06932 0.13035 0.21208 -0.09692 49 2S -0.03018 -0.00423 0.07927 -0.08443 -0.08703 50 6 H 1S 0.36900 -0.01535 -0.06894 -0.06026 0.05948 51 2S 0.16368 0.07624 -0.27236 0.07310 0.11080 52 7 C 1S 0.02465 0.00745 0.01563 0.03195 0.00738 53 2S -0.06241 0.19444 0.28103 0.06150 -0.18613 54 2PX -0.01179 0.02818 -0.01510 0.03244 0.02471 55 2PY 0.04456 0.01467 -0.06255 -0.08776 -0.02053 56 2PZ 0.13375 0.00966 -0.16723 0.02197 0.10845 57 3S -0.50955 -0.86250 0.11487 -1.04757 -0.15761 58 3PX 0.01612 -0.97783 0.16068 -0.22453 -0.16687 59 3PY -0.02437 -0.13890 -0.41763 -0.55400 0.10143 60 3PZ 0.28019 0.14544 -0.02357 0.24254 -0.00140 61 4XX 0.17594 -0.04739 0.03426 0.14624 0.10125 62 4YY 0.06717 0.04044 -0.16225 -0.25719 0.03635 63 4ZZ -0.15476 -0.05357 0.08467 0.16226 -0.06012 64 4XY -0.01197 0.38276 -0.04051 -0.18747 0.00108 65 4XZ 0.03298 -0.39850 0.08594 0.18498 0.08341 66 4YZ -0.09604 0.18527 0.30484 0.17046 -0.06262 67 8 H 1S -0.01952 -0.35223 0.08944 0.13749 -0.02734 68 2S 0.04335 -0.08404 -0.07915 -0.24103 0.01579 69 9 H 1S -0.05169 0.52749 -0.03156 -0.07555 -0.03540 70 2S 0.00457 0.12752 -0.18896 0.09585 0.10679 71 10 C 1S 0.02466 -0.00745 -0.01562 -0.03195 0.00737 72 2S -0.06231 -0.19441 -0.28103 -0.06149 -0.18619 73 2PX -0.01180 -0.02818 0.01510 -0.03244 0.02472 74 2PY -0.04456 0.01466 -0.06257 -0.08775 0.02052 75 2PZ 0.13374 -0.00968 0.16723 -0.02198 0.10846 76 3S -0.50994 0.86253 -0.11495 1.04759 -0.15737 77 3PX 0.01625 0.97783 -0.16065 0.22455 -0.16691 78 3PY 0.02447 -0.13886 -0.41764 -0.55398 -0.10153 79 3PZ 0.28031 -0.14547 0.02357 -0.24258 -0.00148 80 4XX 0.17597 0.04736 -0.03425 -0.14624 0.10124 81 4YY 0.06714 -0.04046 0.16222 0.25717 0.03636 82 4ZZ -0.15475 0.05360 -0.08465 -0.16224 -0.06011 83 4XY 0.01198 0.38273 -0.04050 -0.18746 -0.00109 84 4XZ 0.03300 0.39853 -0.08596 -0.18500 0.08340 85 4YZ 0.09605 0.18526 0.30486 0.17049 0.06266 86 11 H 1S -0.01947 0.35222 -0.08944 -0.13749 -0.02736 87 2S 0.04338 0.08404 0.07916 0.24103 0.01580 88 12 H 1S -0.05170 -0.52748 0.03155 0.07554 -0.03540 89 2S 0.00453 -0.12752 0.18895 -0.09585 0.10681 90 13 C 1S 0.02336 0.00310 -0.02553 -0.05143 0.02077 91 2S -0.05290 -0.06313 -0.22412 -0.47845 0.10150 92 2PX 0.11869 0.02351 -0.01811 0.07127 0.05348 93 2PY 0.07521 -0.02756 -0.01442 0.09934 0.04621 94 2PZ -0.06635 -0.00721 0.02847 -0.04525 -0.03710 95 3S -0.34321 -0.34149 2.55913 2.28050 -0.47985 96 3PX 0.30165 0.34365 -1.17447 -0.89459 0.32659 97 3PY -0.14679 0.20224 0.91104 0.93801 -0.01546 98 3PZ -0.16150 -0.05118 0.66521 0.36788 -0.15254 99 4XX -0.04211 -0.00968 0.11199 0.13406 -0.13246 100 4YY 0.04108 -0.02045 0.00092 0.17059 0.05496 101 4ZZ 0.06863 0.04487 -0.08785 -0.24360 0.05624 102 4XY -0.13486 0.02751 0.04635 -0.18160 -0.08174 103 4XZ 0.07852 0.03120 -0.11969 -0.23854 0.11158 104 4YZ 0.06440 0.28509 0.17664 -0.02651 0.01929 105 14 H 1S -0.08795 -0.03069 0.00250 -0.14226 0.00541 106 2S -0.08824 -0.01523 0.40806 0.38247 -0.10202 107 15 C 1S -0.03437 0.00799 -0.08491 -0.00526 -0.01105 108 2S -0.16333 0.25489 -0.72991 0.47183 -0.10742 109 2PX 0.02450 0.01165 -0.01226 0.14167 0.10015 110 2PY 0.00253 -0.04281 0.04369 -0.11054 0.01951 111 2PZ -0.00621 0.06065 -0.11440 -0.00904 0.00693 112 3S 0.97875 -0.65357 3.51828 -0.74420 0.45841 113 3PX 0.03183 -0.68472 -0.29233 0.38058 0.31682 114 3PY -0.86936 0.48059 -1.63364 0.47507 -0.38075 115 3PZ 0.18164 -0.28237 -0.17736 -0.02925 0.17196 116 4XX 0.22205 -0.00046 0.03050 0.01596 -0.07106 117 4YY -0.52084 -0.08651 -0.13761 -0.18901 -0.07019 118 4ZZ 0.30066 0.01603 0.15955 0.00529 0.16069 119 4XY -0.09204 0.01445 0.06888 -0.16727 -0.25232 120 4XZ -0.09719 0.00261 0.05643 -0.01641 -0.20527 121 4YZ -0.00770 0.00237 0.22628 0.05087 -0.03223 122 16 H 1S 0.36900 0.01531 0.06895 0.06025 0.05949 123 2S 0.16368 -0.07627 0.27236 -0.07310 0.11081 124 17 C 1S 0.02336 -0.00310 0.02553 0.05143 0.02077 125 2S -0.05289 0.06311 0.22412 0.47846 0.10153 126 2PX 0.11870 -0.02351 0.01811 -0.07128 0.05347 127 2PY -0.07520 -0.02754 -0.01442 0.09934 -0.04620 128 2PZ -0.06635 0.00721 -0.02847 0.04526 -0.03710 129 3S -0.34331 0.34150 -2.55913 -2.28049 -0.47995 130 3PX 0.30168 -0.34369 1.17447 0.89457 0.32663 131 3PY 0.14686 0.20218 0.91113 0.93805 0.01554 132 3PZ -0.16149 0.05121 -0.66515 -0.36781 -0.15255 133 4XX -0.04213 0.00967 -0.11198 -0.13405 -0.13247 134 4YY 0.04109 0.02043 -0.00095 -0.17059 0.05496 135 4ZZ 0.06865 -0.04485 0.08788 0.24360 0.05624 136 4XY 0.13484 0.02750 0.04635 -0.18163 0.08171 137 4XZ 0.07852 -0.03120 0.11969 0.23852 0.11159 138 4YZ -0.06442 0.28510 0.17663 -0.02654 -0.01929 139 18 H 1S -0.08795 0.03071 -0.00250 0.14227 0.00541 140 2S -0.08825 0.01525 -0.40806 -0.38247 -0.10204 141 19 O 1S 0.00424 -0.00812 0.00144 0.01999 -0.03883 142 2S 0.13439 -0.16865 -0.26869 0.04608 -0.69564 143 2PX 0.02246 0.00450 -0.07591 -0.01552 0.02736 144 2PY 0.01837 -0.05620 -0.05692 -0.05207 -0.08655 145 2PZ 0.01413 0.04618 0.01581 -0.02961 -0.04794 146 3S -0.36329 0.56983 0.27965 -0.18171 2.21509 147 3PX -0.04689 0.10926 0.04106 0.21237 0.15959 148 3PY -0.17057 0.26927 0.29149 -0.02485 0.99500 149 3PZ -0.13258 -0.20688 0.00171 -0.00837 0.17172 150 4XX 0.03149 -0.12989 0.06795 -0.10690 -0.15117 151 4YY -0.02046 0.05084 0.19735 -0.11891 0.45064 152 4ZZ 0.00447 0.01024 -0.21839 0.28745 -0.45752 153 4XY -0.22279 0.09967 0.27934 0.13021 0.02751 154 4XZ 0.02464 -0.22206 0.01159 0.08728 0.00246 155 4YZ -0.30555 -0.10950 0.05127 0.01987 0.18664 156 20 C 1S -0.02155 0.00000 0.00000 0.00000 0.05592 157 2S -0.03995 0.00000 0.00000 0.00002 -0.48820 158 2PX 0.05222 0.00000 0.00001 0.00001 -0.36464 159 2PY 0.00000 0.04613 0.08042 -0.13284 -0.00002 160 2PZ -0.08183 0.00000 0.00000 -0.00001 0.34390 161 3S 0.66181 0.00002 0.00004 -0.00002 -1.59768 162 3PX 0.34958 0.00000 0.00001 -0.00001 -0.61565 163 3PY 0.00000 -0.00922 0.12144 -0.30590 -0.00003 164 3PZ 0.02486 -0.00001 -0.00001 -0.00002 0.44023 165 4XX 0.56448 0.00000 0.00001 0.00000 -0.07740 166 4YY 0.00258 0.00000 0.00001 -0.00002 0.19207 167 4ZZ -0.57993 0.00000 -0.00002 0.00002 0.01707 168 4XY 0.00000 -0.00732 0.22785 -0.08682 -0.00002 169 4XZ -0.04035 0.00000 -0.00001 -0.00002 0.48275 170 4YZ 0.00001 0.02641 -0.06450 0.39547 0.00003 171 21 H 1S -0.27385 0.00000 0.00000 0.00000 0.03661 172 2S 0.17971 0.00000 0.00000 -0.00001 0.01207 173 22 H 1S 0.23114 0.00000 0.00001 0.00000 0.09720 174 2S -0.25918 0.00000 -0.00001 0.00001 -0.00894 175 23 O 1S 0.00425 0.00813 -0.00144 -0.01999 -0.03884 176 2S 0.13440 0.16868 0.26870 -0.04606 -0.69567 177 2PX 0.02246 -0.00449 0.07591 0.01552 0.02736 178 2PY -0.01837 -0.05620 -0.05692 -0.05208 0.08654 179 2PZ 0.01412 -0.04618 -0.01581 0.02961 -0.04794 180 3S -0.36339 -0.56994 -0.27971 0.18165 2.21522 181 3PX -0.04693 -0.10929 -0.04107 -0.21238 0.15961 182 3PY 0.17058 0.26929 0.29150 -0.02482 -0.99503 183 3PZ -0.13257 0.20686 -0.00169 0.00840 0.17172 184 4XX 0.03148 0.12987 -0.06795 0.10690 -0.15116 185 4YY -0.02044 -0.05084 -0.19734 0.11888 0.45066 186 4ZZ 0.00447 -0.01021 0.21838 -0.28740 -0.45757 187 4XY 0.22279 0.09968 0.27936 0.13022 -0.02751 188 4XZ 0.02464 0.22205 -0.01156 -0.08728 0.00246 189 4YZ 0.30555 -0.10949 0.05129 0.01986 -0.18664 166 167 168 169 170 V V V V V Eigenvalues -- 2.66999 2.67645 2.69547 2.70666 2.72697 1 1 C 1S 0.03682 -0.00811 0.00354 -0.00267 0.06071 2 2S 0.63182 -0.06659 -0.26772 -0.07276 0.88326 3 2PX -0.18139 -0.04742 -0.01988 -0.17765 -0.01725 4 2PY 0.06939 -0.00973 -0.08860 -0.02257 0.12392 5 2PZ 0.05435 -0.23735 0.07736 0.04779 0.09105 6 3S -2.33782 0.39056 -0.24108 0.07432 -3.16027 7 3PX -0.37852 -0.06424 -0.13618 -0.72609 0.04639 8 3PY -1.37255 0.24127 0.03180 0.02003 -1.78386 9 3PZ 0.30258 -0.88190 -0.14545 0.23371 -0.24381 10 4XX 0.04500 0.47132 0.01055 -0.23943 -0.28815 11 4YY -0.12179 -0.02012 0.16448 -0.04616 -0.04574 12 4ZZ -0.08664 -0.43620 -0.04039 0.30550 0.12714 13 4XY -0.09531 0.00860 -0.22378 -0.38598 -0.08098 14 4XZ 0.31279 0.22067 -0.11409 0.46593 -0.12533 15 4YZ 0.15985 -0.45766 0.01488 0.05805 -0.16080 16 2 C 1S -0.03003 0.04441 0.03661 0.04851 0.01589 17 2S 0.06269 0.16536 0.23081 0.09082 0.15981 18 2PX -0.15614 -0.01137 0.02714 0.04978 -0.21522 19 2PY -0.02028 -0.10878 0.14668 -0.11542 0.00752 20 2PZ 0.05200 -0.04765 0.08634 -0.09522 0.00761 21 3S -0.10122 -1.11820 -1.30844 -0.99464 -1.29247 22 3PX -0.20486 -0.14751 0.55106 -0.02000 -0.34869 23 3PY 0.16702 -0.08471 0.87181 -0.01426 0.33065 24 3PZ -0.05856 -0.57263 -0.82636 -0.28967 -0.72375 25 4XX 0.06227 -0.24780 0.15342 -0.42280 0.17333 26 4YY 0.19388 0.12570 -0.52149 0.15771 -0.03066 27 4ZZ -0.31843 0.12881 0.32647 0.31090 -0.15827 28 4XY -0.08972 -0.13388 -0.35739 -0.10055 -0.19101 29 4XZ -0.00584 -0.16429 0.10987 -0.09343 -0.18267 30 4YZ 0.41444 -0.17560 -0.06238 -0.04562 -0.03883 31 3 H 1S 0.22072 -0.11374 -0.21307 -0.08681 0.01133 32 2S -0.15748 -0.11469 -0.25514 0.06392 -0.18636 33 4 C 1S 0.03003 0.04441 -0.03661 0.04851 -0.01589 34 2S -0.06269 0.16535 -0.23081 0.09083 -0.15978 35 2PX 0.15614 -0.01135 -0.02714 0.04976 0.21523 36 2PY -0.02028 0.10878 0.14669 0.11543 0.00753 37 2PZ -0.05201 -0.04766 -0.08634 -0.09522 -0.00761 38 3S 0.10123 -1.11811 1.30847 -0.99466 1.29242 39 3PX 0.20487 -0.14756 -0.55103 -0.02001 0.34871 40 3PY 0.16701 0.08478 0.87175 0.01428 0.33060 41 3PZ 0.05857 -0.57253 0.82643 -0.28974 0.72372 42 4XX -0.06228 -0.24781 -0.15342 -0.42281 -0.17334 43 4YY -0.19391 0.12569 0.52149 0.15772 0.03066 44 4ZZ 0.31846 0.12884 -0.32647 0.31088 0.15827 45 4XY -0.08970 0.13386 -0.35740 0.10058 -0.19103 46 4XZ 0.00586 -0.16426 -0.10989 -0.09339 0.18267 47 4YZ 0.41440 0.17563 -0.06233 0.04559 -0.03883 48 5 H 1S -0.22072 -0.11373 0.21307 -0.08682 -0.01134 49 2S 0.15749 -0.11465 0.25514 0.06389 0.18635 50 6 H 1S 0.00564 0.02221 -0.05823 0.01594 -0.03624 51 2S -0.29105 0.07466 0.19442 0.00497 -0.45461 52 7 C 1S -0.01204 -0.04880 0.00203 0.01513 0.02353 53 2S 0.16603 -0.20563 0.29079 0.00721 0.03363 54 2PX 0.01581 0.04140 0.00365 0.03820 0.00563 55 2PY 0.02063 -0.09684 0.07575 0.02333 -0.17183 56 2PZ -0.10847 -0.11122 -0.02898 0.07914 -0.11984 57 3S 0.57916 0.87353 -0.47668 -0.33682 0.53630 58 3PX -0.13994 -0.12846 0.01663 -0.17263 0.00801 59 3PY 0.22794 -0.10053 -0.10609 0.08264 -0.35190 60 3PZ -0.03217 -0.61008 0.21805 0.13246 -0.46636 61 4XX -0.10802 -0.29471 -0.20119 0.11717 0.32083 62 4YY 0.07761 -0.13166 0.29146 0.02606 -0.55306 63 4ZZ -0.06404 0.40448 -0.17656 -0.12048 0.28027 64 4XY -0.02549 0.01140 -0.00465 0.04788 0.02531 65 4XZ 0.18800 0.01341 -0.17892 0.07286 -0.07674 66 4YZ 0.04402 0.24994 0.22803 -0.09630 -0.22519 67 8 H 1S 0.06041 0.01841 0.05552 -0.06114 -0.19254 68 2S -0.13377 0.01012 -0.00557 -0.05118 0.06500 69 9 H 1S -0.03431 0.05077 0.19329 0.01045 -0.10028 70 2S 0.03563 0.13638 -0.08449 0.12446 -0.00062 71 10 C 1S 0.01204 -0.04880 -0.00202 0.01512 -0.02353 72 2S -0.16601 -0.20570 -0.29079 0.00721 -0.03363 73 2PX -0.01582 0.04140 -0.00365 0.03820 -0.00562 74 2PY 0.02061 0.09685 0.07575 -0.02334 -0.17184 75 2PZ 0.10849 -0.11120 0.02899 0.07913 0.11983 76 3S -0.57925 0.87363 0.47663 -0.33672 -0.53633 77 3PX 0.13994 -0.12848 -0.01663 -0.17264 -0.00801 78 3PY 0.22792 0.10051 -0.10609 -0.08268 -0.35194 79 3PZ 0.03224 -0.61013 -0.21804 0.13243 0.46633 80 4XX 0.10805 -0.29470 0.20121 0.11717 -0.32083 81 4YY -0.07761 -0.13164 -0.29148 0.02605 0.55309 82 4ZZ 0.06400 0.40446 0.17657 -0.12047 -0.28030 83 4XY -0.02547 -0.01141 -0.00466 -0.04788 0.02528 84 4XZ -0.18800 0.01340 0.17890 0.07286 0.07674 85 4YZ 0.04404 -0.24995 0.22801 0.09632 -0.22512 86 11 H 1S -0.06041 0.01838 -0.05552 -0.06114 0.19253 87 2S 0.13377 0.01014 0.00557 -0.05118 -0.06499 88 12 H 1S 0.03431 0.05076 -0.19329 0.01044 0.10028 89 2S -0.03563 0.13640 0.08449 0.12446 0.00063 90 13 C 1S -0.06728 0.02065 -0.03305 -0.03448 -0.02414 91 2S -0.28566 0.08014 -0.43875 -0.14441 -0.15304 92 2PX -0.04372 0.05895 0.07000 -0.12273 -0.05354 93 2PY 0.10901 0.03706 0.11799 -0.10606 -0.07862 94 2PZ 0.02169 -0.03191 -0.02373 0.07017 0.03735 95 3S 3.64403 -0.53169 2.25606 0.77234 2.23873 96 3PX -1.51540 0.31147 -0.78376 -0.39757 -1.05431 97 3PY 1.18355 0.06717 1.12655 -0.15440 0.76123 98 3PZ 0.79869 -0.10899 0.43838 0.25305 0.62687 99 4XX 0.19279 -0.07594 -0.00128 0.15063 -0.03603 100 4YY 0.18334 0.05541 0.23764 -0.02509 -0.12021 101 4ZZ -0.39270 0.00736 -0.08114 -0.07551 0.11904 102 4XY -0.00279 -0.06425 -0.21728 0.21000 -0.15275 103 4XZ -0.23699 0.16523 -0.18892 -0.26654 -0.22607 104 4YZ 0.19746 0.04143 0.07603 -0.13173 -0.11099 105 14 H 1S -0.10611 0.02619 -0.10713 -0.00125 -0.01051 106 2S 0.53050 -0.07349 0.40458 0.09118 0.36718 107 15 C 1S -0.03682 -0.00812 -0.00354 -0.00267 -0.06071 108 2S -0.63180 -0.06664 0.26771 -0.07270 -0.88327 109 2PX 0.18138 -0.04740 0.01988 -0.17765 0.01725 110 2PY 0.06940 0.00975 -0.08859 0.02255 0.12393 111 2PZ -0.05432 -0.23737 -0.07735 0.04780 -0.09104 112 3S 2.33778 0.39080 0.24105 0.07411 3.16029 113 3PX 0.37851 -0.06421 0.13616 -0.72609 -0.04638 114 3PY -1.37250 -0.24133 0.03182 -0.01995 -1.78388 115 3PZ -0.30259 -0.88194 0.14550 0.23371 0.24369 116 4XX -0.04505 0.47132 -0.01057 -0.23945 0.28814 117 4YY 0.12176 -0.02019 -0.16449 -0.04615 0.04576 118 4ZZ 0.08671 -0.43613 0.04043 0.30550 -0.12716 119 4XY -0.09527 -0.00862 -0.22377 0.38596 -0.08098 120 4XZ -0.31279 0.22065 0.11407 0.46596 0.12534 121 4YZ 0.15981 0.45772 0.01484 -0.05808 -0.16078 122 16 H 1S -0.00564 0.02222 0.05823 0.01594 0.03624 123 2S 0.29105 0.07468 -0.19443 0.00495 0.45461 124 17 C 1S 0.06727 0.02065 0.03304 -0.03448 0.02414 125 2S 0.28564 0.08022 0.43876 -0.14444 0.15304 126 2PX 0.04371 0.05895 -0.07001 -0.12273 0.05354 127 2PY 0.10902 -0.03704 0.11799 0.10605 -0.07861 128 2PZ -0.02167 -0.03191 0.02375 0.07018 -0.03736 129 3S -3.64394 -0.53219 -2.25602 0.77263 -2.23871 130 3PX 1.51533 0.31169 0.78373 -0.39768 1.05429 131 3PY 1.18365 -0.06696 1.12661 0.15426 0.76129 132 3PZ -0.79858 -0.10911 -0.43828 0.25312 -0.62680 133 4XX -0.19277 -0.07596 0.00128 0.15064 0.03604 134 4YY -0.18337 0.05540 -0.23766 -0.02510 0.12022 135 4ZZ 0.39272 0.00739 0.08116 -0.07552 -0.11906 136 4XY -0.00283 0.06422 -0.21730 -0.20996 -0.15277 137 4XZ 0.23695 0.16527 0.18888 -0.26657 0.22606 138 4YZ 0.19743 -0.04141 0.07601 0.13173 -0.11097 139 18 H 1S 0.10610 0.02620 0.10712 -0.00126 0.01051 140 2S -0.53049 -0.07357 -0.40458 0.09122 -0.36718 141 19 O 1S -0.02057 -0.02200 -0.01340 -0.02898 -0.03000 142 2S -0.20504 -0.35753 0.04557 -0.35469 -0.26905 143 2PX -0.01414 -0.03414 0.03795 0.01181 0.01573 144 2PY -0.00158 -0.01701 0.02571 -0.02910 -0.00305 145 2PZ 0.01217 0.00149 -0.00113 0.01683 0.01427 146 3S 0.62626 1.22208 -0.22634 1.29467 0.74976 147 3PX 0.14116 0.28582 -0.31902 0.10523 -0.12024 148 3PY 0.12867 0.36488 0.01226 0.53455 0.36867 149 3PZ -0.09173 0.01659 0.07785 -0.07975 -0.00932 150 4XX 0.20152 -0.02709 -0.06594 -0.10443 -0.03366 151 4YY -0.09441 0.08164 0.01459 0.09109 0.10446 152 4ZZ -0.21421 -0.17129 0.01552 -0.09881 -0.16281 153 4XY -0.19471 0.02418 -0.16765 0.05353 -0.12668 154 4XZ -0.20086 -0.04584 -0.17672 -0.28349 -0.29560 155 4YZ -0.01547 -0.02884 0.16325 -0.01991 0.14159 156 20 C 1S 0.00000 0.01398 0.00000 0.02819 0.00000 157 2S -0.00001 0.01861 0.00000 -0.11857 -0.00001 158 2PX 0.00000 -0.07539 -0.00001 -0.15528 -0.00002 159 2PY 0.17327 0.00000 0.20983 -0.00002 0.37553 160 2PZ 0.00000 0.08510 0.00001 0.13395 0.00001 161 3S 0.00005 -0.68764 -0.00006 -0.98011 -0.00007 162 3PX 0.00001 -0.37114 -0.00001 -0.28090 -0.00002 163 3PY 0.08995 -0.00001 0.26091 -0.00001 0.38083 164 3PZ 0.00000 0.21002 0.00001 0.32722 0.00002 165 4XX -0.00001 0.08991 0.00001 0.13787 0.00001 166 4YY 0.00002 0.03212 -0.00001 -0.09841 -0.00001 167 4ZZ 0.00000 -0.15093 0.00001 0.02065 0.00000 168 4XY -0.06776 -0.00001 0.19596 0.00001 0.28645 169 4XZ 0.00001 0.20944 0.00001 0.24364 0.00002 170 4YZ -0.25002 0.00000 -0.14797 0.00002 -0.29967 171 21 H 1S 0.00000 -0.06981 0.00000 -0.05083 0.00000 172 2S 0.00000 0.00969 0.00001 0.10188 0.00001 173 22 H 1S 0.00000 0.12825 0.00000 0.03525 0.00000 174 2S -0.00001 -0.06811 0.00000 -0.00394 0.00000 175 23 O 1S 0.02057 -0.02199 0.01339 -0.02898 0.03000 176 2S 0.20505 -0.35754 -0.04560 -0.35470 0.26901 177 2PX 0.01414 -0.03414 -0.03795 0.01182 -0.01573 178 2PY -0.00158 0.01701 0.02571 0.02910 -0.00304 179 2PZ -0.01217 0.00148 0.00112 0.01684 -0.01428 180 3S -0.62631 1.22211 0.22641 1.29470 -0.74961 181 3PX -0.14115 0.28583 0.31899 0.10523 0.12022 182 3PY 0.12867 -0.36489 0.01223 -0.53455 0.36860 183 3PZ 0.09170 0.01662 -0.07783 -0.07977 0.00933 184 4XX -0.20154 -0.02711 0.06594 -0.10440 0.03365 185 4YY 0.09442 0.08166 -0.01460 0.09107 -0.10446 186 4ZZ 0.21422 -0.17128 -0.01551 -0.09883 0.16281 187 4XY -0.19476 -0.02420 -0.16764 -0.05349 -0.12667 188 4XZ 0.20086 -0.04582 0.17670 -0.28353 0.29557 189 4YZ -0.01545 0.02883 0.16324 0.01990 0.14158 171 172 173 174 175 V V V V V Eigenvalues -- 2.77714 2.82171 2.82568 2.86896 2.89868 1 1 C 1S 0.03079 -0.00167 -0.01378 0.06440 0.04121 2 2S -0.02665 -0.13098 -0.12771 1.31160 0.47797 3 2PX 0.00384 0.05395 -0.07450 0.06160 0.17219 4 2PY -0.04036 -0.02371 0.00469 0.15591 0.05517 5 2PZ -0.04791 0.00146 -0.20776 0.06678 -0.00116 6 3S -0.19904 0.36050 0.68233 -4.58673 -1.96496 7 3PX -0.22099 0.07791 -0.38379 0.52775 1.14271 8 3PY -0.05251 0.15060 0.27123 -2.35227 -0.95559 9 3PZ -0.20168 -0.08290 -0.99126 -0.32186 -0.58645 10 4XX 0.14103 0.04447 0.38571 -0.03758 0.00028 11 4YY 0.23775 0.05158 -0.01535 -0.28497 0.19094 12 4ZZ -0.33125 -0.03689 -0.33942 -0.07012 -0.27034 13 4XY -0.06486 0.11337 -0.10735 -0.05851 0.39134 14 4XZ -0.05461 -0.09912 0.30448 -0.08701 -0.25966 15 4YZ -0.00900 -0.02830 -0.36175 -0.01940 -0.15835 16 2 C 1S -0.00099 0.01431 -0.01701 0.09338 0.05316 17 2S -0.00671 0.01112 -0.08964 0.81011 0.53153 18 2PX -0.05083 0.16153 0.17835 -0.02523 -0.05882 19 2PY -0.00704 -0.10205 0.07433 0.09570 -0.04237 20 2PZ -0.00732 -0.02293 0.02266 0.01180 -0.02204 21 3S 0.05425 -0.41841 0.63821 -5.27051 -2.99936 22 3PX 0.03050 0.18607 0.68693 -0.07638 -0.17253 23 3PY 0.22033 -0.05598 0.41436 1.40403 0.61664 24 3PZ 0.35437 -0.18495 0.43410 -1.88361 -1.25930 25 4XX -0.15078 -0.06873 0.24364 -0.04502 -0.23014 26 4YY 0.13217 -0.04946 -0.32122 -0.19218 0.15844 27 4ZZ 0.07491 0.11858 0.02968 0.12186 -0.03378 28 4XY -0.33077 0.24847 0.28893 0.05688 -0.27292 29 4XZ 0.00148 0.12284 0.36538 0.04308 -0.16080 30 4YZ 0.14476 -0.08308 0.07604 0.12265 0.05877 31 3 H 1S 0.04706 -0.04064 0.02981 0.04716 0.03364 32 2S 0.09844 0.00543 0.04906 -0.31585 -0.21994 33 4 C 1S 0.00098 0.01433 0.01700 -0.09338 -0.05316 34 2S 0.00670 0.01123 0.08963 -0.81012 -0.53151 35 2PX 0.05081 0.16140 -0.17844 0.02523 0.05878 36 2PY -0.00705 0.10211 0.07426 0.09570 -0.04238 37 2PZ 0.00732 -0.02296 -0.02264 -0.01179 0.02206 38 3S -0.05418 -0.41927 -0.63799 5.27053 2.99953 39 3PX -0.03052 0.18552 -0.68704 0.07641 0.17248 40 3PY 0.22034 0.05629 0.41436 1.40394 0.61655 41 3PZ -0.35433 -0.18548 -0.43397 1.88372 1.25941 42 4XX 0.15080 -0.06890 -0.24362 0.04502 0.23019 43 4YY -0.13218 -0.04923 0.32127 0.19216 -0.15848 44 4ZZ -0.07491 0.11856 -0.02974 -0.12184 0.03377 45 4XY -0.33074 -0.24824 0.28912 0.05687 -0.27291 46 4XZ -0.00151 0.12257 -0.36542 -0.04308 0.16072 47 4YZ 0.14475 0.08319 0.07600 0.12266 0.05875 48 5 H 1S -0.04705 -0.04068 -0.02978 -0.04715 -0.03363 49 2S -0.09844 0.00538 -0.04907 0.31587 0.21994 50 6 H 1S -0.10320 -0.03329 0.00204 0.09088 -0.08776 51 2S -0.02418 0.06631 0.03361 -0.52772 -0.10171 52 7 C 1S -0.01293 -0.00543 -0.00856 -0.01137 -0.01361 53 2S -0.03614 -0.02936 -0.03353 0.05836 -0.00502 54 2PX 0.00395 0.00827 0.00826 0.01352 -0.00940 55 2PY -0.07373 -0.00988 -0.13881 -0.03057 -0.07314 56 2PZ -0.07910 0.00215 -0.10449 -0.19061 -0.14088 57 3S 0.30827 0.04353 0.14185 1.58892 0.98751 58 3PX 0.13060 -0.04533 0.10326 0.04844 -0.00829 59 3PY -0.22493 -0.00321 -0.61909 -0.07837 -0.25231 60 3PZ -0.20574 -0.00948 -0.58554 -0.56458 -0.51265 61 4XX -0.04221 0.00222 -0.07720 -0.01204 -0.06886 62 4YY -0.19978 -0.01431 -0.42810 -0.12913 -0.17698 63 4ZZ 0.20620 0.00324 0.49025 0.10374 0.22453 64 4XY -0.03153 -0.01531 -0.00319 0.06492 0.01377 65 4XZ -0.09244 0.01850 -0.00524 -0.14046 -0.00635 66 4YZ 0.24626 0.01885 0.20340 -0.04979 0.15680 67 8 H 1S 0.02290 0.01567 0.03874 -0.13707 -0.02030 68 2S -0.03316 -0.04650 0.01079 -0.03988 -0.01814 69 9 H 1S 0.01838 -0.01385 0.00407 -0.00698 -0.01275 70 2S -0.08632 0.02577 0.02432 -0.13715 -0.09291 71 10 C 1S 0.01293 -0.00543 0.00856 0.01137 0.01362 72 2S 0.03614 -0.02936 0.03355 -0.05834 0.00503 73 2PX -0.00395 0.00827 -0.00827 -0.01352 0.00940 74 2PY -0.07374 0.00977 -0.13883 -0.03059 -0.07315 75 2PZ 0.07909 0.00223 0.10448 0.19061 0.14087 76 3S -0.30829 0.04362 -0.14189 -1.58895 -0.98753 77 3PX -0.13059 -0.04546 -0.10321 -0.04843 0.00830 78 3PY -0.22494 0.00272 -0.61914 -0.07841 -0.25235 79 3PZ 0.20574 -0.00912 0.58550 0.56459 0.51264 80 4XX 0.04222 0.00229 0.07720 0.01204 0.06886 81 4YY 0.19975 -0.01399 0.42809 0.12913 0.17697 82 4ZZ -0.20617 0.00287 -0.49022 -0.10375 -0.22452 83 4XY -0.03154 0.01530 -0.00321 0.06490 0.01377 84 4XZ 0.09243 0.01848 0.00523 0.14045 0.00634 85 4YZ 0.24630 -0.01868 0.20349 -0.04976 0.15683 86 11 H 1S -0.02290 0.01561 -0.03875 0.13708 0.02030 87 2S 0.03316 -0.04651 -0.01076 0.03988 0.01814 88 12 H 1S -0.01838 -0.01385 -0.00406 0.00698 0.01276 89 2S 0.08632 0.02576 -0.02434 0.13714 0.09291 90 13 C 1S 0.04943 0.01387 0.00198 -0.02403 -0.00141 91 2S -0.07117 0.03623 0.08368 -0.15058 0.15466 92 2PX -0.01682 0.03665 0.01755 -0.09153 0.07616 93 2PY -0.48087 0.01559 0.08941 -0.09615 0.47333 94 2PZ 0.00729 -0.02679 0.00433 0.07152 -0.03186 95 3S -1.79784 -0.30629 -0.34580 2.65414 1.31867 96 3PX 0.13302 0.16588 0.40798 -1.09472 0.12826 97 3PY -1.13529 0.04321 0.02583 1.06123 1.48250 98 3PZ -0.00291 -0.05052 -0.00267 0.59447 -0.07434 99 4XX 0.35300 -0.07318 -0.08786 0.08526 -0.47660 100 4YY -0.75070 0.03839 0.13422 -0.15120 0.76656 101 4ZZ 0.35592 0.04107 -0.04300 0.02631 -0.15275 102 4XY 0.21206 -0.02834 0.03208 -0.40633 -0.03853 103 4XZ 0.08601 0.06926 0.06198 -0.16958 0.25243 104 4YZ -0.03211 0.01063 0.10079 0.22001 0.03567 105 14 H 1S 0.11161 0.02315 -0.00318 -0.17070 0.11841 106 2S -0.18232 -0.02920 -0.08056 0.46246 0.13664 107 15 C 1S -0.03079 -0.00166 0.01378 -0.06440 -0.04121 108 2S 0.02667 -0.13079 0.12780 -1.31160 -0.47795 109 2PX -0.00385 0.05403 0.07446 -0.06160 -0.17220 110 2PY -0.04037 0.02370 0.00466 0.15591 0.05517 111 2PZ 0.04791 0.00162 0.20776 -0.06676 0.00116 112 3S 0.19898 0.35967 -0.68253 4.58671 1.96486 113 3PX 0.22100 0.07835 0.38373 -0.52773 -1.14271 114 3PY -0.05251 -0.15025 0.27124 -2.35225 -0.95559 115 3PZ 0.20171 -0.08222 0.99134 0.32170 0.58641 116 4XX -0.14104 0.04417 -0.38573 0.03757 -0.00030 117 4YY -0.23776 0.05157 0.01535 0.28497 -0.19090 118 4ZZ 0.33127 -0.03662 0.33940 0.07012 0.27032 119 4XY -0.06485 -0.11346 -0.10726 -0.05852 0.39134 120 4XZ 0.05461 -0.09940 -0.30442 0.08700 0.25971 121 4YZ -0.00905 0.02806 -0.36180 -0.01938 -0.15839 122 16 H 1S 0.10321 -0.03328 -0.00201 -0.09089 0.08775 123 2S 0.02418 0.06626 -0.03365 0.52770 0.10169 124 17 C 1S -0.04943 0.01387 -0.00199 0.02403 0.00140 125 2S 0.07117 0.03618 -0.08369 0.15057 -0.15468 126 2PX 0.01682 0.03664 -0.01758 0.09153 -0.07617 127 2PY -0.48086 -0.01556 0.08942 -0.09614 0.47333 128 2PZ -0.00732 -0.02679 -0.00431 -0.07153 0.03190 129 3S 1.79788 -0.30579 0.34598 -2.65411 -1.31859 130 3PX -0.13302 0.16556 -0.40807 1.09468 -0.12834 131 3PY -1.13529 -0.04339 0.02586 1.06128 1.48248 132 3PZ 0.00283 -0.05052 0.00270 -0.59437 0.07447 133 4XX -0.35300 -0.07317 0.08790 -0.08524 0.47662 134 4YY 0.75070 0.03837 -0.13426 0.15116 -0.76657 135 4ZZ -0.35593 0.04109 0.04299 -0.02628 0.15274 136 4XY 0.21204 0.02844 0.03207 -0.40635 -0.03849 137 4XZ -0.08600 0.06922 -0.06202 0.16954 -0.25244 138 4YZ -0.03201 -0.01057 0.10078 0.22003 0.03559 139 18 H 1S -0.11161 0.02312 0.00317 0.17070 -0.11841 140 2S 0.18233 -0.02911 0.08058 -0.46244 -0.13662 141 19 O 1S -0.00287 -0.05273 -0.00058 0.03025 0.00068 142 2S 0.01395 -0.45144 -0.03680 0.67116 0.23744 143 2PX -0.01609 0.01803 -0.01341 0.01251 0.00085 144 2PY 0.02381 0.04850 -0.00301 0.00243 0.03721 145 2PZ -0.00518 -0.00329 0.00402 0.01986 0.00272 146 3S 0.02255 1.71831 0.09769 -2.37413 -0.87186 147 3PX 0.22086 -0.05458 -0.12781 -0.32747 -0.21160 148 3PY -0.20809 0.45949 0.09176 -0.80211 -0.35607 149 3PZ -0.05199 0.19732 0.15622 -0.25921 -0.05348 150 4XX 0.24378 0.18064 -0.19427 0.05729 0.10512 151 4YY -0.21910 -0.29540 0.15890 -0.29277 -0.16502 152 4ZZ -0.06598 -0.10991 0.03438 0.21726 -0.00859 153 4XY -0.11246 -0.37081 -0.05388 0.22100 -0.10455 154 4XZ -0.00280 -0.48184 0.03350 0.12321 -0.00109 155 4YZ 0.02815 0.33735 0.01990 -0.31018 -0.01796 156 20 C 1S 0.00000 0.06178 -0.00002 0.00000 0.00000 157 2S 0.00002 -0.24474 0.00009 -0.00002 -0.00001 158 2PX 0.00001 -0.23390 0.00009 0.00000 -0.00002 159 2PY -0.06238 0.00005 0.10842 -0.69000 -0.14399 160 2PZ -0.00001 0.23895 -0.00010 0.00000 0.00002 161 3S 0.00008 -1.66300 0.00069 -0.00001 -0.00012 162 3PX 0.00001 -0.16972 0.00008 0.00004 -0.00001 163 3PY -0.15560 0.00006 0.17656 -0.52277 -0.07740 164 3PZ -0.00001 0.15851 -0.00006 0.00001 0.00003 165 4XX -0.00002 0.50401 -0.00020 0.00003 0.00003 166 4YY 0.00002 -0.86613 0.00035 -0.00004 -0.00005 167 4ZZ -0.00001 0.46332 -0.00018 0.00001 0.00001 168 4XY -0.17425 0.00009 0.16895 -0.53533 -0.16503 169 4XZ 0.00000 -0.02318 0.00001 -0.00001 0.00001 170 4YZ 0.01795 -0.00004 -0.07933 0.42261 0.02916 171 21 H 1S 0.00000 -0.05291 0.00002 0.00000 0.00000 172 2S -0.00001 0.23508 -0.00009 0.00002 0.00002 173 22 H 1S 0.00000 -0.06157 0.00002 0.00000 0.00000 174 2S -0.00001 0.25223 -0.00010 0.00000 0.00001 175 23 O 1S 0.00288 -0.05272 0.00062 -0.03025 -0.00069 176 2S -0.01390 -0.45136 0.03713 -0.67116 -0.23741 177 2PX 0.01609 0.01805 0.01339 -0.01250 -0.00084 178 2PY 0.02381 -0.04850 -0.00298 0.00243 0.03721 179 2PZ 0.00518 -0.00329 -0.00401 -0.01986 -0.00272 180 3S -0.02272 1.71806 -0.09894 2.37413 0.87182 181 3PX -0.22085 -0.05454 0.12794 0.32746 0.21143 182 3PY -0.20805 -0.45938 0.09213 -0.80210 -0.35612 183 3PZ 0.05197 0.19720 -0.15642 0.25923 0.05357 184 4XX -0.24379 0.18076 0.19418 -0.05729 -0.10519 185 4YY 0.21911 -0.29550 -0.15870 0.29276 0.16505 186 4ZZ 0.06601 -0.10991 -0.03432 -0.21727 0.00860 187 4XY -0.11251 0.37079 -0.05419 0.22103 -0.10447 188 4XZ 0.00282 -0.48183 -0.03313 -0.12322 0.00109 189 4YZ 0.02817 -0.33734 0.02017 -0.31020 -0.01802 176 177 178 179 180 V V V V V Eigenvalues -- 2.92679 2.99071 3.15593 4.01864 4.17455 1 1 C 1S -0.00989 -0.06536 -0.08900 -0.02885 -0.16584 2 2S -0.14125 -0.51826 -1.30352 0.07153 0.82763 3 2PX 0.03354 0.15181 -0.00412 -0.03043 0.00185 4 2PY -0.03356 -0.00033 -0.12463 -0.01499 -0.01345 5 2PZ 0.01333 -0.14666 -0.16686 -0.03287 0.01533 6 3S 0.68289 3.17075 5.40412 0.44785 0.66841 7 3PX 0.07908 0.04135 -0.62792 0.08042 0.00772 8 3PY 0.36325 1.30026 2.62012 0.23357 0.21240 9 3PZ -0.15639 0.02674 -0.04025 -0.07195 -0.05728 10 4XX -0.01620 0.41466 0.33369 -0.02616 -0.52176 11 4YY -0.01084 -0.28144 -0.00599 -0.08431 -0.68540 12 4ZZ 0.05578 -0.05821 0.08650 -0.08412 -0.46700 13 4XY 0.10915 0.10371 0.01126 0.02382 -0.00084 14 4XZ -0.11376 -0.28811 -0.06195 0.01467 0.00289 15 4YZ -0.05079 0.01206 -0.12219 -0.03802 0.01271 16 2 C 1S 0.05336 -0.03384 -0.12439 -0.04825 -0.13702 17 2S -0.12237 -0.56712 -0.80453 0.49257 0.87202 18 2PX 0.37110 0.10126 -0.30600 0.04887 0.03487 19 2PY -0.11666 -0.10323 0.15103 -0.06083 -0.02583 20 2PZ -0.13316 -0.09880 0.11390 -0.02683 -0.00570 21 3S -1.37244 2.56816 6.69643 -0.94491 0.26872 22 3PX 0.62706 0.17288 -0.60211 0.45200 -0.11573 23 3PY -0.22730 -0.95385 -0.90136 -0.07390 0.04414 24 3PZ -0.48677 1.31479 2.80812 -0.30998 -0.10461 25 4XX -0.35449 -0.24076 0.59562 -0.26484 -0.57414 26 4YY 0.23125 0.34678 -0.30782 -0.16579 -0.47186 27 4ZZ 0.18075 0.07182 -0.09792 -0.19594 -0.56668 28 4XY 0.23407 0.06746 -0.17380 -0.05605 0.05387 29 4XZ 0.42903 0.01558 -0.29563 0.04326 0.03360 30 4YZ -0.10322 0.02359 0.07556 0.01763 0.02002 31 3 H 1S -0.03912 0.03321 0.01867 0.06464 0.06635 32 2S -0.00067 0.36781 0.39857 -0.01997 -0.18638 33 4 C 1S 0.05335 0.03385 0.12439 -0.04825 -0.13702 34 2S -0.12241 0.56712 0.80453 0.49253 0.87208 35 2PX 0.37112 -0.10125 0.30597 0.04886 0.03487 36 2PY 0.11667 -0.10323 0.15103 0.06083 0.02582 37 2PZ -0.13316 0.09879 -0.11389 -0.02683 -0.00570 38 3S -1.37212 -2.56821 -6.69635 -0.94474 0.26852 39 3PX 0.62710 -0.17289 0.60201 0.45191 -0.11568 40 3PY 0.22737 -0.95378 -0.90122 0.07397 -0.04418 41 3PZ -0.48665 -1.31487 -2.80819 -0.30988 -0.10469 42 4XX -0.35444 0.24075 -0.59558 -0.26482 -0.57416 43 4YY 0.23122 -0.34678 0.30781 -0.16577 -0.47189 44 4ZZ 0.18073 -0.07181 0.09789 -0.19592 -0.56671 45 4XY -0.23416 0.06747 -0.17381 0.05605 -0.05387 46 4XZ 0.42910 -0.01558 0.29564 0.04325 0.03360 47 4YZ 0.10323 0.02359 0.07559 -0.01763 -0.02001 48 5 H 1S -0.03911 -0.03322 -0.01867 0.06465 0.06635 49 2S -0.00064 -0.36782 -0.39859 -0.01993 -0.18640 50 6 H 1S 0.02243 0.09958 0.03852 0.01394 0.11761 51 2S 0.11125 0.10412 0.53777 0.07954 -0.10090 52 7 C 1S -0.00874 -0.00070 0.00942 0.04906 -0.23534 53 2S -0.00718 -0.07632 -0.21344 -0.36998 1.41106 54 2PX -0.02397 -0.00821 0.00515 0.01248 0.00310 55 2PY 0.01571 0.02161 0.01523 -0.03559 0.02734 56 2PZ 0.02314 0.09428 0.18697 0.00146 0.01446 57 3S 0.04039 -0.71939 -1.37025 -0.18403 0.71039 58 3PX 0.03659 0.01620 -0.19710 -0.11891 -0.01575 59 3PY -0.05252 0.04465 -0.04241 0.04953 -0.08879 60 3PZ 0.02791 0.17331 0.36242 -0.00095 0.09807 61 4XX 0.01562 0.00124 0.08351 0.21503 -0.94044 62 4YY -0.03962 0.01126 0.01509 0.18928 -0.80645 63 4ZZ -0.02760 0.00295 0.02495 0.20460 -0.90813 64 4XY -0.02505 -0.05361 -0.05791 -0.00051 0.00238 65 4XZ 0.05482 -0.01913 0.05538 0.03185 -0.00767 66 4YZ -0.00465 -0.05737 -0.04070 0.01201 0.04428 67 8 H 1S 0.02363 0.04683 0.06079 -0.00868 0.08954 68 2S -0.01457 0.08632 -0.01722 -0.00805 -0.25158 69 9 H 1S -0.04601 0.00284 0.01305 -0.01289 0.09790 70 2S -0.02337 0.06421 0.20442 0.10585 -0.24475 71 10 C 1S -0.00874 0.00069 -0.00942 0.04907 -0.23534 72 2S -0.00719 0.07631 0.21343 -0.37009 1.41106 73 2PX -0.02397 0.00821 -0.00515 0.01249 0.00310 74 2PY -0.01572 0.02162 0.01525 0.03559 -0.02734 75 2PZ 0.02316 -0.09427 -0.18697 0.00147 0.01445 76 3S 0.04028 0.71941 1.37028 -0.18396 0.71044 77 3PX 0.03658 -0.01621 0.19708 -0.11899 -0.01575 78 3PY 0.05252 0.04466 -0.04238 -0.04958 0.08878 79 3PZ 0.02795 -0.17331 -0.36243 -0.00102 0.09806 80 4XX 0.01562 -0.00124 -0.08351 0.21506 -0.94044 81 4YY -0.03961 -0.01126 -0.01508 0.18933 -0.80645 82 4ZZ -0.02760 -0.00296 -0.02495 0.20464 -0.90813 83 4XY 0.02504 -0.05360 -0.05790 0.00051 -0.00238 84 4XZ 0.05481 0.01913 -0.05537 0.03185 -0.00768 85 4YZ 0.00466 -0.05738 -0.04070 -0.01201 -0.04427 86 11 H 1S 0.02363 -0.04683 -0.06079 -0.00870 0.08953 87 2S -0.01457 -0.08633 0.01721 -0.00804 -0.25158 88 12 H 1S -0.04600 -0.00285 -0.01306 -0.01289 0.09790 89 2S -0.02336 -0.06420 -0.20441 0.10589 -0.24475 90 13 C 1S 0.02254 0.04795 0.04928 -0.06974 -0.12031 91 2S 0.13750 0.14232 0.17207 0.63762 0.88521 92 2PX 0.03679 0.02495 0.09180 -0.00056 -0.00902 93 2PY 0.04177 -0.04859 0.06018 0.04097 0.04345 94 2PZ -0.02107 -0.02969 -0.07387 -0.01558 0.00876 95 3S -0.54017 -2.60674 -3.48721 -0.14263 0.08001 96 3PX 0.35184 1.34910 1.70524 0.22507 0.13346 97 3PY -0.02266 -0.72111 -1.14348 -0.01966 -0.06918 98 3PZ -0.08940 -0.73973 -0.69710 -0.04211 -0.07789 99 4XX -0.12092 0.04144 -0.09819 -0.36204 -0.46914 100 4YY 0.03121 -0.12450 0.10815 -0.29635 -0.46704 101 4ZZ 0.09008 0.10152 0.08920 -0.27350 -0.48644 102 4XY -0.03440 -0.60660 -0.16278 -0.00015 0.03893 103 4XZ 0.04816 0.18019 0.12793 0.01566 -0.00029 104 4YZ -0.00171 0.33274 0.06732 -0.00063 -0.02554 105 14 H 1S 0.01920 -0.29855 -0.10669 0.04881 0.05989 106 2S -0.08785 -0.28645 -0.46183 -0.12668 -0.15135 107 15 C 1S -0.00989 0.06536 0.08900 -0.02885 -0.16583 108 2S -0.14133 0.51826 1.30354 0.07150 0.82766 109 2PX 0.03352 -0.15181 0.00411 -0.03043 0.00185 110 2PY 0.03357 -0.00034 -0.12463 0.01500 0.01345 111 2PZ 0.01332 0.14665 0.16686 -0.03288 0.01534 112 3S 0.68313 -3.17071 -5.40415 0.44792 0.66828 113 3PX 0.07891 -0.04137 0.62792 0.08046 0.00774 114 3PY -0.36336 1.30021 2.62007 -0.23361 -0.21232 115 3PZ -0.15638 -0.02665 0.04044 -0.07199 -0.05731 116 4XX -0.01617 -0.41466 -0.33370 -0.02614 -0.52177 117 4YY -0.01087 0.28144 0.00601 -0.08431 -0.68540 118 4ZZ 0.05580 0.05821 -0.08653 -0.08412 -0.46701 119 4XY -0.10908 0.10368 0.01125 -0.02383 0.00084 120 4XZ -0.11371 0.28812 0.06194 0.01466 0.00289 121 4YZ 0.05078 0.01209 -0.12218 0.03803 -0.01273 122 16 H 1S 0.02244 -0.09958 -0.03851 0.01394 0.11761 123 2S 0.11126 -0.10410 -0.53774 0.07955 -0.10091 124 17 C 1S 0.02254 -0.04795 -0.04928 -0.06973 -0.12030 125 2S 0.13748 -0.14232 -0.17207 0.63763 0.88517 126 2PX 0.03678 -0.02495 -0.09180 -0.00056 -0.00902 127 2PY -0.04172 -0.04859 0.06017 -0.04097 -0.04346 128 2PZ -0.02107 0.02968 0.07387 -0.01558 0.00876 129 3S -0.54033 2.60671 3.48719 -0.14275 0.08010 130 3PX 0.35182 -1.34906 -1.70520 0.22514 0.13340 131 3PY 0.02287 -0.72118 -1.14355 0.01969 0.06914 132 3PZ -0.08938 0.73966 0.69700 -0.04214 -0.07786 133 4XX -0.12086 -0.04143 0.09819 -0.36205 -0.46912 134 4YY 0.03112 0.12444 -0.10817 -0.29635 -0.46703 135 4ZZ 0.09010 -0.10148 -0.08920 -0.27350 -0.48642 136 4XY 0.03437 -0.60659 -0.16277 0.00015 -0.03894 137 4XZ 0.04813 -0.18024 -0.12794 0.01567 -0.00030 138 4YZ 0.00170 0.33275 0.06731 0.00063 0.02554 139 18 H 1S 0.01919 0.29855 0.10669 0.04881 0.05989 140 2S -0.08788 0.28644 0.46182 -0.12670 -0.15133 141 19 O 1S -0.00874 -0.00746 0.01624 -0.37498 0.03298 142 2S -0.16919 -0.26081 -0.68662 -0.40425 -0.00316 143 2PX -0.05997 -0.01495 -0.03318 -0.05878 0.03606 144 2PY 0.05103 0.01029 0.02185 -0.11623 0.02119 145 2PZ 0.02331 -0.02660 -0.00313 0.00151 -0.01507 146 3S 0.48712 1.00483 2.19667 4.64767 -0.30375 147 3PX 1.30756 -0.01016 1.80364 0.31501 0.02095 148 3PY -0.39611 0.36922 0.13275 0.90389 -0.00792 149 3PZ -0.66388 0.36481 -0.59099 0.02180 0.01895 150 4XX 0.55189 -0.03923 0.68888 -1.12294 0.17791 151 4YY -0.43357 0.20857 -0.21469 -1.14050 0.10772 152 4ZZ -0.08523 -0.13502 -0.02242 -1.28746 0.12168 153 4XY 0.56895 -0.22494 0.41325 -0.01915 0.04434 154 4XZ -0.23782 0.13455 -0.21630 -0.09204 -0.05392 155 4YZ -0.34215 0.22932 -0.22030 0.08793 -0.00398 156 20 C 1S -0.06002 0.00000 0.00000 -0.11739 0.02182 157 2S 0.10934 0.00000 0.00001 0.94665 -0.03025 158 2PX 0.24970 -0.00001 0.00000 -0.12862 0.01413 159 2PY -0.00001 0.38841 -0.19418 0.00000 0.00000 160 2PZ -0.26251 0.00001 0.00000 0.08888 0.00618 161 3S 1.97464 -0.00005 -0.00006 -2.01818 -0.11778 162 3PX 0.43693 -0.00003 -0.00003 -0.59757 -0.09152 163 3PY -0.00001 0.37434 -0.74309 -0.00002 0.00001 164 3PZ -0.37904 0.00000 0.00001 0.59644 -0.05135 165 4XX -0.18641 0.00000 0.00000 -0.54663 0.06122 166 4YY 0.34386 -0.00001 -0.00001 -0.36947 0.02345 167 4ZZ -0.09383 0.00001 0.00000 -0.53168 0.06859 168 4XY -0.00003 0.30075 -0.21579 0.00000 0.00000 169 4XZ -0.21081 0.00000 0.00000 0.05566 0.02892 170 4YZ 0.00001 -0.26629 0.23487 0.00000 0.00000 171 21 H 1S -0.01652 0.00000 0.00000 0.21502 -0.02056 172 2S -0.08548 0.00000 -0.00001 0.01423 -0.02173 173 22 H 1S -0.10505 0.00000 0.00001 0.22747 -0.00812 174 2S -0.07386 0.00001 0.00000 -0.08183 0.11094 175 23 O 1S -0.00874 0.00745 -0.01624 -0.37500 0.03299 176 2S -0.16921 0.26078 0.68663 -0.40428 -0.00313 177 2PX -0.05997 0.01495 0.03318 -0.05879 0.03606 178 2PY -0.05103 0.01029 0.02185 0.11623 -0.02120 179 2PZ 0.02331 0.02660 0.00314 0.00151 -0.01507 180 3S 0.48721 -1.00470 -2.19666 4.64794 -0.30399 181 3PX 1.30754 0.01017 -1.80371 0.31509 0.02091 182 3PY 0.39610 0.36921 0.13269 -0.90391 0.00796 183 3PZ -0.66383 -0.36480 0.59096 0.02179 0.01896 184 4XX 0.55190 0.03925 -0.68894 -1.12298 0.17796 185 4YY -0.43355 -0.20860 0.21473 -1.14055 0.10777 186 4ZZ -0.08524 0.13500 0.02243 -1.28754 0.12174 187 4XY -0.56891 -0.22492 0.41324 0.01914 -0.04433 188 4XZ -0.23781 -0.13459 0.21629 -0.09204 -0.05391 189 4YZ 0.34212 0.22929 -0.22028 -0.08793 0.00398 181 182 183 184 185 V V V V V Eigenvalues -- 4.21397 4.26806 4.27414 4.41457 4.42803 1 1 C 1S -0.07264 0.02500 0.06847 0.03144 0.13738 2 2S -0.61884 -0.20799 -0.50318 -0.14123 -0.09984 3 2PX -0.04564 -0.00033 0.06693 -0.00415 -0.03241 4 2PY -0.04681 -0.01229 0.01848 -0.01237 0.08543 5 2PZ -0.08127 0.02484 -0.00608 0.02765 -0.00869 6 3S 3.23451 0.05422 -0.24176 -0.12128 -1.14605 7 3PX -0.36088 -0.09327 -0.18507 -0.02719 -0.06832 8 3PY 1.72028 0.17693 0.03027 0.09907 -0.73104 9 3PZ 0.20893 0.05274 0.06593 -0.20633 0.12073 10 4XX 0.16084 0.05283 0.33315 0.05437 0.32645 11 4YY -0.01959 0.11499 0.29513 0.12204 0.34110 12 4ZZ 0.00036 0.15629 0.29879 0.15366 0.30100 13 4XY -0.01022 -0.01726 0.06689 0.02097 -0.05786 14 4XZ -0.00941 -0.01333 -0.10072 -0.02246 0.05624 15 4YZ -0.02530 0.05868 0.00194 0.05270 0.01474 16 2 C 1S 0.06139 0.10282 0.19688 0.19187 -0.05254 17 2S -1.29853 -0.38888 -0.93619 -0.94415 0.35563 18 2PX -0.11595 -0.00960 -0.01805 -0.00412 -0.03584 19 2PY -0.04050 -0.04679 0.00125 -0.02989 0.01504 20 2PZ 0.05595 0.04419 0.03744 0.06823 -0.01056 21 3S 4.40033 -0.55738 -0.59674 -1.20052 0.40058 22 3PX -1.06961 0.18103 -0.33281 0.17643 -0.88129 23 3PY -0.74799 0.14318 0.08664 -0.04736 0.09579 24 3PZ 1.85510 -0.33160 0.01569 -0.32474 0.23997 25 4XX 0.63896 0.35652 0.73933 0.79086 -0.21767 26 4YY 0.53385 0.31176 0.63286 0.65657 -0.21956 27 4ZZ 0.47122 0.36003 0.75286 0.72638 -0.22692 28 4XY 0.03429 -0.02864 -0.02974 -0.04247 0.07309 29 4XZ -0.06638 0.03181 -0.05193 -0.02827 0.00755 30 4YZ -0.02739 -0.00829 -0.00311 -0.01571 0.02528 31 3 H 1S -0.12491 -0.07432 -0.06417 -0.06650 0.05020 32 2S 0.41122 -0.02387 0.16526 0.10486 -0.05332 33 4 C 1S -0.06139 0.10283 0.19688 0.19186 0.05256 34 2S 1.29851 -0.38906 -0.93612 -0.94406 -0.35576 35 2PX 0.11595 -0.00962 -0.01804 -0.00413 0.03584 36 2PY -0.04049 0.04679 -0.00125 0.02988 0.01505 37 2PZ -0.05595 0.04420 0.03744 0.06823 0.01057 38 3S -4.40039 -0.55681 -0.59692 -1.20046 -0.40079 39 3PX 1.06958 0.18089 -0.33273 0.17624 0.88131 40 3PY -0.74791 -0.14306 -0.08667 0.04737 0.09582 41 3PZ -1.85524 -0.33134 0.01561 -0.32476 -0.24005 42 4XX -0.63893 0.35661 0.73928 0.79081 0.21778 43 4YY -0.53383 0.31184 0.63282 0.65652 0.21966 44 4ZZ -0.47121 0.36010 0.75283 0.72634 0.22703 45 4XY 0.03430 0.02864 0.02974 0.04246 0.07310 46 4XZ 0.06639 0.03180 -0.05193 -0.02827 -0.00754 47 4YZ -0.02739 0.00829 0.00310 0.01570 0.02528 48 5 H 1S 0.12491 -0.07434 -0.06417 -0.06649 -0.05020 49 2S -0.41124 -0.02380 0.16524 0.10483 0.05332 50 6 H 1S 0.03486 -0.00572 -0.02536 0.00052 -0.06420 51 2S 0.37160 0.09812 0.08059 0.09602 -0.14536 52 7 C 1S -0.02283 -0.15777 0.00963 -0.20113 0.16196 53 2S 0.29405 0.80329 0.06148 0.84946 -1.06282 54 2PX -0.05022 -0.01082 0.03357 0.03228 -0.03568 55 2PY -0.00151 -0.00145 0.02250 -0.02996 0.04908 56 2PZ 0.06772 0.05626 0.00266 0.07049 -0.04381 57 3S -1.17200 0.59053 -0.09756 1.13822 -0.33746 58 3PX 0.17731 0.02963 -0.15761 -0.16324 0.30733 59 3PY -0.19295 0.01484 -0.02922 -0.02966 0.14165 60 3PZ 0.58931 -0.05064 0.09192 -0.22829 -0.23425 61 4XX -0.09282 -0.59380 0.02215 -0.73497 0.67361 62 4YY -0.15939 -0.52374 0.01565 -0.64145 0.73502 63 4ZZ -0.18070 -0.61973 -0.03666 -0.72706 0.64090 64 4XY -0.01630 -0.01229 -0.00313 0.00936 0.00940 65 4XZ 0.06317 0.00800 0.04241 0.02087 0.01947 66 4YZ 0.01360 -0.01612 -0.01882 -0.00299 -0.04489 67 8 H 1S 0.14424 0.05550 -0.00216 0.03699 -0.00834 68 2S -0.06622 -0.11427 -0.11280 -0.29850 0.28634 69 9 H 1S 0.00104 0.03560 0.01447 0.04593 -0.11415 70 2S -0.10163 -0.13619 0.05417 -0.07981 0.13456 71 10 C 1S 0.02282 -0.15777 0.00963 -0.20107 -0.16198 72 2S -0.29398 0.80335 0.06147 0.84913 1.06292 73 2PX 0.05021 -0.01082 0.03357 0.03228 0.03569 74 2PY -0.00151 0.00145 -0.02250 0.02994 0.04908 75 2PZ -0.06771 0.05627 0.00266 0.07048 0.04382 76 3S 1.17207 0.59038 -0.09751 1.13802 0.33762 77 3PX -0.17729 0.02965 -0.15759 -0.16327 -0.30737 78 3PY -0.19291 -0.01481 0.02920 0.02966 0.14164 79 3PZ -0.58932 -0.05055 0.09189 -0.22835 0.23423 80 4XX 0.09277 -0.59383 0.02216 -0.73476 -0.67370 81 4YY 0.15934 -0.52378 0.01566 -0.64120 -0.73510 82 4ZZ 0.18063 -0.61977 -0.03665 -0.72685 -0.64100 83 4XY -0.01628 0.01229 0.00313 -0.00937 0.00940 84 4XZ -0.06316 0.00801 0.04241 0.02087 -0.01946 85 4YZ 0.01360 0.01613 0.01883 0.00301 -0.04489 86 11 H 1S -0.14423 0.05552 -0.00216 0.03697 0.00834 87 2S 0.06620 -0.11428 -0.11279 -0.29844 -0.28639 88 12 H 1S -0.00105 0.03560 0.01446 0.04592 0.11416 89 2S 0.10161 -0.13621 0.05417 -0.07973 -0.13457 90 13 C 1S -0.05368 0.12344 -0.28578 0.07155 0.27204 91 2S 0.73517 -0.68296 1.60896 -0.34187 -1.36471 92 2PX 0.02545 -0.03087 0.09155 -0.02388 -0.09293 93 2PY -0.08559 -0.00861 0.05702 0.00152 0.22390 94 2PZ -0.03461 0.01151 -0.04366 0.00945 0.04316 95 3S -2.13362 -0.34045 1.04461 -0.28049 -1.59962 96 3PX 1.25277 0.12148 -0.26634 0.12323 0.10586 97 3PY -0.94186 -0.09890 0.01203 -0.04399 -0.53230 98 3PZ -0.49495 -0.07982 0.09693 -0.06699 0.00834 99 4XX -0.38303 0.48205 -1.09004 0.27656 0.98706 100 4YY -0.41464 0.42981 -1.00311 0.23660 1.23372 101 4ZZ -0.27629 0.44231 -1.11019 0.23775 1.00539 102 4XY -0.01493 -0.01678 -0.01039 -0.02409 -0.00620 103 4XZ 0.06014 0.02042 0.04096 0.03283 -0.00669 104 4YZ 0.02361 -0.00298 -0.00168 -0.00903 0.01827 105 14 H 1S -0.02542 -0.07401 0.12765 -0.03855 -0.10730 106 2S -0.48132 0.02750 -0.14988 -0.00395 0.14268 107 15 C 1S 0.07266 0.02499 0.06848 0.03146 -0.13737 108 2S 0.61875 -0.20807 -0.50317 -0.14124 0.09980 109 2PX 0.04563 -0.00034 0.06693 -0.00415 0.03241 110 2PY -0.04681 0.01229 -0.01848 0.01236 0.08543 111 2PZ 0.08128 0.02483 -0.00607 0.02764 0.00870 112 3S -3.23449 0.05471 -0.24191 -0.12156 1.14603 113 3PX 0.36085 -0.09332 -0.18506 -0.02717 0.06834 114 3PY 1.72022 -0.17720 -0.03020 -0.09889 -0.73107 115 3PZ -0.20880 0.05275 0.06591 -0.20632 -0.12082 116 4XX -0.16080 0.05285 0.33316 0.05443 -0.32642 117 4YY 0.01966 0.11499 0.29515 0.12210 -0.34107 118 4ZZ -0.00030 0.15627 0.29880 0.15369 -0.30096 119 4XY -0.01021 0.01726 -0.06688 -0.02096 -0.05786 120 4XZ 0.00941 -0.01334 -0.10072 -0.02245 -0.05625 121 4YZ -0.02531 -0.05868 -0.00194 -0.05270 0.01473 122 16 H 1S -0.03487 -0.00571 -0.02536 0.00051 0.06420 123 2S -0.37155 0.09817 0.08058 0.09599 0.14539 124 17 C 1S 0.05371 0.12342 -0.28578 0.07157 -0.27204 125 2S -0.73537 -0.68278 1.60891 -0.34199 1.36471 126 2PX -0.02545 -0.03087 0.09155 -0.02389 0.09293 127 2PY -0.08559 0.00863 -0.05702 -0.00154 0.22391 128 2PZ 0.03460 0.01150 -0.04366 0.00945 -0.04314 129 3S 2.13351 -0.34072 1.04468 -0.28051 1.59960 130 3PX -1.25272 0.12167 -0.26639 0.12320 -0.10584 131 3PY -0.94190 0.09903 -0.01208 0.04400 -0.53230 132 3PZ 0.49486 -0.07989 0.09695 -0.06695 -0.00839 133 4XX 0.38316 0.48195 -1.09001 0.27664 -0.98706 134 4YY 0.41475 0.42970 -1.00308 0.23670 -1.23372 135 4ZZ 0.27642 0.44223 -1.11016 0.23784 -1.00539 136 4XY -0.01492 0.01678 0.01039 0.02409 -0.00619 137 4XZ -0.06013 0.02043 0.04096 0.03283 0.00670 138 4YZ 0.02362 0.00298 0.00169 0.00902 0.01825 139 18 H 1S 0.02541 -0.07401 0.12765 -0.03856 0.10730 140 2S 0.48133 0.02741 -0.14986 -0.00392 -0.14269 141 19 O 1S -0.39135 -0.01056 0.06817 -0.17800 -0.16018 142 2S -0.70139 -0.14165 0.10778 -0.20841 -0.26568 143 2PX -0.09057 -0.04992 -0.02004 -0.04343 -0.06324 144 2PY -0.16519 0.03310 0.02010 -0.10297 -0.07273 145 2PZ -0.01022 0.03325 0.00712 -0.01120 0.00947 146 3S 5.58346 0.35146 -0.96185 2.51118 2.21116 147 3PX 1.19795 0.04644 -0.15925 0.18845 0.32350 148 3PY 0.82817 0.27292 -0.14833 0.32704 0.28279 149 3PZ -0.24517 0.05492 0.07761 0.04952 -0.08905 150 4XX -1.03194 -0.04288 0.11033 -0.65708 -0.51150 151 4YY -1.24563 0.19651 0.27866 -0.65200 -0.51694 152 4ZZ -1.39493 -0.06619 0.21385 -0.62528 -0.55827 153 4XY 0.17168 -0.13053 -0.07713 0.04899 0.01629 154 4XZ -0.20135 -0.04111 0.06577 0.10163 -0.03028 155 4YZ -0.03005 0.14376 0.03409 -0.03822 0.00983 156 20 C 1S -0.00002 -0.39183 -0.08339 0.25615 0.00003 157 2S 0.00016 2.21137 0.33884 -1.45698 -0.00014 158 2PX -0.00001 -0.13940 -0.02003 0.04925 0.00001 159 2PY 0.07648 -0.00001 0.00000 0.00000 0.02620 160 2PZ 0.00001 0.12295 0.00557 -0.01252 0.00000 161 3S -0.00003 1.48616 0.84376 -2.20931 -0.00027 162 3PX -0.00006 -0.04787 0.22585 -0.26863 -0.00005 163 3PY 0.34220 -0.00002 0.00001 -0.00003 0.23365 164 3PZ 0.00002 0.12200 -0.08449 0.07038 0.00000 165 4XX -0.00010 -1.49487 -0.26226 1.03313 0.00011 166 4YY -0.00010 -1.66640 -0.36085 1.15974 0.00012 167 4ZZ -0.00010 -1.53197 -0.29574 0.95860 0.00010 168 4XY -0.02689 0.00000 0.00000 0.00000 0.00023 169 4XZ 0.00001 0.05726 -0.02502 -0.03687 0.00000 170 4YZ 0.12666 -0.00001 0.00000 0.00000 0.03985 171 21 H 1S 0.00001 0.11256 -0.00361 -0.01273 0.00000 172 2S -0.00004 -0.38443 -0.06164 0.28835 0.00002 173 22 H 1S 0.00002 0.11911 -0.02371 0.04705 0.00001 174 2S -0.00001 -0.44017 -0.11650 0.40191 0.00006 175 23 O 1S 0.39133 -0.01061 0.06818 -0.17803 0.16014 176 2S 0.70134 -0.14175 0.10781 -0.20846 0.26563 177 2PX 0.09056 -0.04993 -0.02003 -0.04345 0.06323 178 2PY -0.16518 -0.03308 -0.02011 0.10299 -0.07270 179 2PZ 0.01022 0.03325 0.00711 -0.01119 -0.00948 180 3S -5.58312 0.35217 -0.96211 2.51162 -2.21059 181 3PX -1.19798 0.04661 -0.15932 0.18852 -0.32346 182 3PY 0.82804 -0.27303 0.14836 -0.32710 0.28269 183 3PZ 0.24517 0.05489 0.07763 0.04950 0.08905 184 4XX 1.03184 -0.04301 0.11036 -0.65719 0.51136 185 4YY 1.24559 0.19636 0.27872 -0.65211 0.51679 186 4ZZ 1.39485 -0.06637 0.21392 -0.62540 0.55813 187 4XY 0.17169 0.13050 0.07713 -0.04900 0.01628 188 4XZ 0.20134 -0.04113 0.06578 0.10162 0.03029 189 4YZ -0.03006 -0.14376 -0.03409 0.03823 0.00984 186 187 188 189 V V V V Eigenvalues -- 4.56007 4.56467 4.71280 5.03156 1 1 C 1S -0.31977 -0.07136 0.18357 -0.45664 2 2S 1.60599 0.08325 -0.63284 0.49567 3 2PX 0.02313 0.03614 -0.04940 -0.02742 4 2PY -0.07919 -0.05669 0.10121 -0.25414 5 2PZ -0.00504 -0.02998 -0.04694 -0.09246 6 3S 2.50410 1.13547 -1.44932 8.04282 7 3PX -0.20440 -0.00941 -0.35640 -0.59857 8 3PY 0.24936 0.71082 -0.50428 3.16808 9 3PZ 0.10287 -0.10866 -0.10233 0.15987 10 4XX -1.24637 -0.25368 0.62227 -1.23359 11 4YY -1.20338 -0.21359 0.60739 -1.27221 12 4ZZ -1.25756 -0.10124 0.66865 -1.29035 13 4XY 0.00074 -0.06001 0.01914 -0.00575 14 4XZ -0.02804 0.07699 -0.08335 -0.03194 15 4YZ 0.01232 0.04897 0.05786 0.01143 16 2 C 1S 0.16929 0.11930 -0.31674 -0.26631 17 2S -0.76590 -0.62065 0.94284 0.20092 18 2PX -0.01068 0.02973 -0.05281 0.02740 19 2PY -0.01274 -0.01239 0.02740 -0.01514 20 2PZ 0.05777 0.00049 -0.12425 -0.03318 21 3S -1.31574 -0.42144 3.76519 7.52806 22 3PX -0.14729 -0.26944 -0.36024 0.23672 23 3PY -0.03607 0.09852 -0.84266 -1.36719 24 3PZ -0.25802 0.58361 0.97506 2.23196 25 4XX 0.70721 0.46660 -1.01426 -0.65919 26 4YY 0.54033 0.50250 -1.11349 -0.74133 27 4ZZ 0.67080 0.46386 -1.01778 -0.69374 28 4XY 0.05719 0.00443 0.03926 -0.05686 29 4XZ 0.05412 -0.02147 0.04372 -0.07892 30 4YZ 0.04042 -0.01306 -0.02647 -0.08463 31 3 H 1S -0.04202 0.05055 0.02659 -0.08717 32 2S 0.15014 0.29924 -0.03140 0.15672 33 4 C 1S 0.16923 -0.11940 0.31674 0.26631 34 2S -0.76555 0.62109 -0.94284 -0.20092 35 2PX -0.01069 -0.02973 0.05281 -0.02739 36 2PY 0.01273 -0.01241 0.02739 -0.01514 37 2PZ 0.05776 -0.00053 0.12426 0.03318 38 3S -1.31558 0.42225 -3.76519 -7.52804 39 3PX -0.14713 0.26945 0.36021 -0.23677 40 3PY 0.03612 0.09854 -0.84261 -1.36707 41 3PZ -0.25831 -0.58342 -0.97513 -2.23204 42 4XX 0.70696 -0.46701 1.01426 0.65919 43 4YY 0.54006 -0.50282 1.11349 0.74134 44 4ZZ 0.67054 -0.46426 1.01778 0.69372 45 4XY -0.05718 0.00446 0.03926 -0.05686 46 4XZ 0.05413 0.02145 -0.04371 0.07892 47 4YZ -0.04044 -0.01304 -0.02646 -0.08462 48 5 H 1S -0.04204 -0.05052 -0.02659 0.08717 49 2S 0.14999 -0.29932 0.03139 -0.15673 50 6 H 1S 0.03255 0.05684 -0.05094 0.06660 51 2S -0.30994 0.13687 0.02432 0.30502 52 7 C 1S 0.09477 -0.27823 -0.21441 0.00925 53 2S -0.49013 1.22419 0.70681 -0.02226 54 2PX 0.00562 -0.02939 0.02182 0.00136 55 2PY -0.00497 -0.04518 -0.01091 -0.00965 56 2PZ -0.01522 0.09546 0.04813 0.17348 57 3S -1.00911 2.09258 2.88241 -2.56603 58 3PX -0.02469 0.32742 -0.29433 -0.20009 59 3PY 0.12154 0.35823 0.56362 -0.10677 60 3PZ 0.21761 -0.10501 -0.47715 0.87025 61 4XX 0.35571 -0.96984 -0.64851 -0.00599 62 4YY 0.31088 -1.12401 -0.80476 0.01195 63 4ZZ 0.45911 -0.96993 -0.74318 0.05062 64 4XY -0.01740 0.01788 -0.02388 -0.03529 65 4XZ 0.00220 -0.01908 0.03832 0.02024 66 4YZ 0.07637 -0.02882 -0.09401 0.05894 67 8 H 1S 0.01488 0.03344 -0.08521 0.11629 68 2S 0.09065 -0.14162 -0.33179 -0.02713 69 9 H 1S -0.00209 -0.03780 -0.04800 0.09852 70 2S 0.14627 -0.35093 -0.05813 0.16629 71 10 C 1S 0.09490 0.27820 0.21441 -0.00925 72 2S -0.49069 -1.22402 -0.70683 0.02225 73 2PX 0.00563 0.02938 -0.02182 -0.00136 74 2PY 0.00495 -0.04519 -0.01091 -0.00964 75 2PZ -0.01527 -0.09546 -0.04814 -0.17348 76 3S -1.01004 -2.09222 -2.88244 2.56606 77 3PX -0.02483 -0.32739 0.29432 0.20008 78 3PY -0.12140 0.35827 0.56359 -0.10671 79 3PZ 0.21764 0.10496 0.47720 -0.87027 80 4XX 0.35616 0.96973 0.64853 0.00599 81 4YY 0.31141 1.12392 0.80479 -0.01196 82 4ZZ 0.45955 0.96977 0.74319 -0.05062 83 4XY 0.01741 0.01787 -0.02388 -0.03529 84 4XZ 0.00221 0.01908 -0.03831 -0.02023 85 4YZ -0.07640 -0.02877 -0.09401 0.05895 86 11 H 1S 0.01486 -0.03345 0.08521 -0.11629 87 2S 0.09071 0.14161 0.33179 0.02712 88 12 H 1S -0.00207 0.03780 0.04799 -0.09852 89 2S 0.14643 0.35086 0.05813 -0.16629 90 13 C 1S 0.01669 0.24764 -0.02496 0.04514 91 2S -0.17324 -0.91953 0.18113 -0.09934 92 2PX -0.03173 -0.09962 -0.00772 0.04068 93 2PY -0.02283 0.16014 -0.01093 -0.00886 94 2PZ 0.01378 0.04674 -0.01778 -0.04529 95 3S -0.40181 -3.62288 0.74275 -3.82074 96 3PX 0.11585 1.13696 -0.31454 1.68271 97 3PY 0.04942 -1.25651 -0.03826 -1.09234 98 3PZ -0.06791 -0.58212 0.14155 -0.83582 99 4XX 0.16064 0.83972 -0.10373 0.18070 100 4YY 0.07213 1.05415 -0.16322 0.12581 101 4ZZ 0.10143 0.82117 -0.12759 0.12400 102 4XY 0.08634 0.05297 -0.07143 0.06434 103 4XZ -0.02975 0.00108 0.06695 0.00045 104 4YZ -0.04848 -0.04040 0.00448 -0.04397 105 14 H 1S 0.03133 -0.12718 -0.00183 -0.05442 106 2S 0.00479 -0.23783 0.01025 -0.45103 107 15 C 1S -0.31974 0.07151 -0.18358 0.45664 108 2S 1.60595 -0.08400 0.63287 -0.49567 109 2PX 0.02312 -0.03615 0.04940 0.02742 110 2PY 0.07916 -0.05673 0.10121 -0.25414 111 2PZ -0.00502 0.02998 0.04695 0.09244 112 3S 2.50350 -1.13668 1.44939 -8.04282 113 3PX -0.20439 0.00950 0.35642 0.59854 114 3PY -0.24900 0.71095 -0.50432 3.16805 115 3PZ 0.10289 0.10869 0.10230 -0.15965 116 4XX -1.24624 0.25427 -0.62229 1.23359 117 4YY -1.20327 0.21414 -0.60742 1.27221 118 4ZZ -1.25751 0.10183 -0.66867 1.29036 119 4XY -0.00077 -0.06000 0.01913 -0.00575 120 4XZ -0.02808 -0.07698 0.08335 0.03193 121 4YZ -0.01230 0.04899 0.05786 0.01143 122 16 H 1S 0.03252 -0.05686 0.05094 -0.06660 123 2S -0.31001 -0.13673 -0.02432 -0.30500 124 17 C 1S 0.01657 -0.24766 0.02495 -0.04514 125 2S -0.17279 0.91964 -0.18112 0.09934 126 2PX -0.03168 0.09964 0.00772 -0.04068 127 2PY 0.02291 0.16013 -0.01093 -0.00887 128 2PZ 0.01376 -0.04674 0.01778 0.04529 129 3S -0.40004 3.62313 -0.74276 3.82071 130 3PX 0.11529 -1.13702 0.31455 -1.68267 131 3PY -0.05002 -1.25656 -0.03825 -1.09242 132 3PZ -0.06763 0.58207 -0.14156 0.83573 133 4XX 0.16024 -0.83982 0.10372 -0.18070 134 4YY 0.07161 -1.05420 0.16321 -0.12580 135 4ZZ 0.10103 -0.82125 0.12758 -0.12400 136 4XY -0.08631 0.05302 -0.07142 0.06434 137 4XZ -0.02975 -0.00106 -0.06696 -0.00044 138 4YZ 0.04845 -0.04044 0.00448 -0.04397 139 18 H 1S 0.03139 0.12717 0.00183 0.05442 140 2S 0.00491 0.23784 -0.01025 0.45102 141 19 O 1S 0.00997 0.01764 -0.11180 -0.11638 142 2S 0.03494 -0.01709 -0.21987 -0.33674 143 2PX -0.00863 0.01807 -0.05724 -0.02485 144 2PY -0.00473 0.02679 -0.04311 -0.03848 145 2PZ 0.01911 0.00624 0.01038 -0.00944 146 3S -0.10970 -0.03294 2.01968 2.62265 147 3PX 0.00065 0.15256 0.37958 0.75503 148 3PY -0.04532 -0.05402 0.23196 0.37391 149 3PZ -0.06101 -0.06817 -0.00661 -0.04819 150 4XX -0.03714 0.13233 -0.40119 -0.30656 151 4YY 0.07873 0.05899 -0.37239 -0.35690 152 4ZZ 0.01000 0.05194 -0.38194 -0.40042 153 4XY -0.03553 0.03797 -0.03562 0.03443 154 4XZ 0.02526 -0.02943 0.08414 0.01424 155 4YZ 0.03041 -0.02754 0.02340 0.03671 156 20 C 1S -0.05106 0.00000 0.00000 0.00000 157 2S 0.01988 0.00004 0.00001 0.00001 158 2PX -0.04230 0.00001 0.00000 0.00000 159 2PY 0.00000 -0.02796 0.03165 0.08521 160 2PZ -0.01111 0.00000 0.00000 0.00000 161 3S 0.67697 -0.00001 0.00007 -0.00005 162 3PX 0.36821 -0.00005 0.00001 -0.00004 163 3PY -0.00002 -0.12987 0.14689 0.02515 164 3PZ 0.04871 -0.00002 -0.00001 0.00000 165 4XX -0.10456 -0.00001 -0.00001 0.00000 166 4YY -0.16034 0.00000 -0.00001 0.00000 167 4ZZ -0.14183 0.00000 -0.00001 0.00001 168 4XY 0.00000 -0.01914 -0.00273 0.01365 169 4XZ -0.03916 0.00001 0.00000 0.00000 170 4YZ 0.00000 0.00373 0.03367 0.04045 171 21 H 1S 0.01202 0.00000 0.00000 0.00000 172 2S 0.06790 -0.00002 -0.00001 -0.00001 173 22 H 1S -0.05117 0.00000 0.00000 0.00000 174 2S -0.16555 0.00001 -0.00001 0.00001 175 23 O 1S 0.00997 -0.01762 0.11181 0.11638 176 2S 0.03498 0.01713 0.21989 0.33674 177 2PX -0.00864 -0.01806 0.05725 0.02486 178 2PY 0.00473 0.02677 -0.04311 -0.03848 179 2PZ 0.01911 -0.00625 -0.01037 0.00944 180 3S -0.10984 0.03254 -2.01984 -2.62261 181 3PX 0.00054 -0.15261 -0.37959 -0.75506 182 3PY 0.04533 -0.05397 0.23199 0.37388 183 3PZ -0.06097 0.06817 0.00658 0.04817 184 4XX -0.03717 -0.13222 0.40124 0.30655 185 4YY 0.07875 -0.05893 0.37243 0.35690 186 4ZZ 0.01001 -0.05184 0.38197 0.40042 187 4XY 0.03556 0.03796 -0.03561 0.03443 188 4XZ 0.02528 0.02941 -0.08414 -0.01425 189 4YZ -0.03042 -0.02752 0.02340 0.03671 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05302 2 2S -0.05098 0.30961 3 2PX 0.00174 -0.00240 0.38956 4 2PY 0.00479 -0.00152 -0.00081 0.41078 5 2PZ 0.00053 0.00560 -0.00211 0.00224 0.38513 6 3S -0.22033 0.29752 -0.02906 0.00405 -0.03914 7 3PX 0.00086 0.00287 0.15940 -0.00329 0.00384 8 3PY -0.02008 0.00340 -0.01136 0.15884 -0.02148 9 3PZ 0.00294 -0.00336 0.01465 0.00040 0.17057 10 4XX -0.01384 -0.00697 0.00129 0.00956 -0.00981 11 4YY -0.01739 0.00095 0.00098 -0.02307 0.00003 12 4ZZ -0.01367 -0.00693 -0.00189 0.00955 0.00992 13 4XY 0.00011 -0.00017 0.01161 0.00131 -0.00047 14 4XZ 0.00002 -0.00014 -0.01384 -0.00038 -0.00124 15 4YZ 0.00001 0.00024 -0.00075 -0.00173 0.01102 16 2 C 1S -0.00238 0.00631 -0.00740 0.01000 -0.00175 17 2S 0.00640 -0.01146 0.02171 -0.01952 0.01103 18 2PX 0.00199 -0.00994 0.00635 -0.00660 0.00418 19 2PY -0.01027 0.02746 -0.03211 0.03839 -0.02273 20 2PZ 0.00352 -0.01014 0.01751 -0.00662 0.00638 21 3S -0.00412 -0.02630 0.02821 -0.08007 -0.03245 22 3PX 0.00008 -0.00475 0.00217 -0.00338 0.00959 23 3PY -0.00453 0.01911 -0.02202 0.04771 -0.00644 24 3PZ -0.00269 -0.00686 0.00805 -0.00448 -0.01931 25 4XX -0.00029 0.00023 -0.00063 0.00026 0.00036 26 4YY -0.00040 0.00039 -0.00089 0.00089 -0.00093 27 4ZZ -0.00016 0.00041 0.00006 0.00015 -0.00068 28 4XY 0.00091 -0.00179 0.00519 -0.00369 0.00338 29 4XZ 0.00020 -0.00108 0.00088 -0.00075 -0.00019 30 4YZ 0.00101 -0.00190 0.00521 -0.00246 0.00303 31 3 H 1S -0.00372 0.01040 -0.01865 0.00922 -0.01492 32 2S -0.00583 0.01237 -0.02702 0.01838 -0.02504 33 4 C 1S 0.01024 -0.02009 0.05362 -0.02237 0.02904 34 2S -0.02111 0.03068 -0.11408 0.04276 -0.06654 35 2PX -0.04498 0.08939 -0.18312 0.08837 -0.12836 36 2PY 0.02027 -0.04303 0.10346 -0.02777 0.05760 37 2PZ -0.03710 0.07391 -0.15681 0.05676 -0.08309 38 3S 0.01901 0.01533 -0.11847 0.07241 -0.02482 39 3PX 0.00046 0.00969 -0.05463 0.03284 -0.06168 40 3PY 0.00603 -0.00739 0.04708 0.00814 0.03754 41 3PZ -0.00139 0.02341 -0.06787 0.02491 -0.01505 42 4XX -0.00364 0.00639 0.00358 0.00503 -0.00845 43 4YY 0.00106 -0.00310 0.00380 -0.01019 0.00227 44 4ZZ 0.00054 -0.00136 0.00075 0.00087 0.01064 45 4XY 0.00298 -0.00535 0.00620 0.00490 0.00476 46 4XZ -0.00473 0.00874 -0.01161 0.00543 -0.00046 47 4YZ 0.00183 -0.00328 0.00347 0.00328 0.00086 48 5 H 1S 0.01135 -0.02359 0.02778 -0.00189 0.03539 49 2S 0.01649 -0.02755 0.05157 -0.00205 0.07632 50 6 H 1S -0.05609 0.10545 0.00615 -0.27037 -0.00560 51 2S -0.01378 0.02461 0.01039 -0.24018 -0.01041 52 7 C 1S 0.01012 -0.01684 0.00444 -0.02243 -0.05650 53 2S -0.01894 0.02796 -0.00997 0.04261 0.11405 54 2PX -0.00257 0.00646 0.00828 0.00576 0.01931 55 2PY 0.01807 -0.03919 0.00902 -0.02611 -0.10245 56 2PZ 0.05795 -0.12443 0.02037 -0.10188 -0.28239 57 3S 0.01394 0.00921 -0.01706 0.07638 0.13172 58 3PX 0.00003 0.00120 0.00663 0.00188 0.01082 59 3PY 0.00620 -0.01201 0.01039 0.00043 -0.04926 60 3PZ 0.00650 -0.03462 -0.00018 -0.04347 -0.14951 61 4XX 0.00211 -0.00482 0.00185 -0.00118 -0.00734 62 4YY 0.00099 -0.00257 0.00041 -0.00939 -0.00378 63 4ZZ -0.00507 0.00991 -0.00191 0.00724 0.00546 64 4XY 0.00024 -0.00038 -0.00142 0.00041 -0.00075 65 4XZ 0.00058 -0.00112 -0.01081 -0.00071 -0.00133 66 4YZ -0.00352 0.00668 -0.00074 -0.00495 0.00862 67 8 H 1S 0.00688 -0.01983 0.01691 -0.00046 -0.02874 68 2S 0.01274 -0.02778 0.05548 -0.00577 -0.05085 69 9 H 1S 0.00784 -0.02083 -0.01371 -0.00095 -0.03020 70 2S 0.01103 -0.02469 -0.03168 -0.00315 -0.05949 71 10 C 1S -0.00213 0.00469 -0.00148 0.00942 0.00506 72 2S 0.00465 -0.01036 0.00354 -0.01852 -0.01621 73 2PX -0.00006 -0.00039 -0.00076 -0.00050 0.00011 74 2PY -0.00872 0.02521 -0.00269 0.03599 0.03447 75 2PZ -0.00357 0.01853 -0.00311 0.00997 0.02011 76 3S -0.00316 -0.01531 0.01059 -0.07190 -0.01790 77 3PX -0.00014 -0.00095 -0.00808 -0.00132 -0.00099 78 3PY -0.00489 0.01712 -0.00121 0.04884 0.02825 79 3PZ 0.00048 0.01076 -0.00097 0.00728 0.01771 80 4XX -0.00040 0.00114 -0.00029 0.00053 0.00062 81 4YY -0.00056 0.00070 -0.00016 0.00142 0.00162 82 4ZZ 0.00004 -0.00092 0.00019 -0.00081 -0.00149 83 4XY 0.00003 -0.00011 -0.00004 -0.00029 -0.00046 84 4XZ -0.00010 0.00024 0.00073 0.00012 0.00051 85 4YZ -0.00133 0.00308 -0.00070 0.00425 0.00859 86 11 H 1S -0.00239 0.00977 -0.00445 0.00824 0.01572 87 2S -0.00391 0.01187 -0.01815 0.01598 0.02059 88 12 H 1S -0.00287 0.01063 0.00147 0.00839 0.01857 89 2S -0.00446 0.01308 0.00368 0.01817 0.02417 90 13 C 1S 0.01211 -0.02015 -0.05711 -0.02779 0.02907 91 2S -0.02356 0.03691 0.11885 0.05337 -0.06311 92 2PX 0.05006 -0.09925 -0.19579 -0.09791 0.12585 93 2PY 0.02634 -0.05850 -0.12581 -0.05294 0.06416 94 2PZ -0.02634 0.05308 0.12680 0.05239 -0.01451 95 3S 0.02207 0.00063 0.11299 0.09555 -0.02446 96 3PX -0.00300 -0.01846 -0.07618 -0.03890 0.02956 97 3PY 0.00578 -0.00514 -0.07674 0.00697 0.04433 98 3PZ 0.00119 0.01022 0.04431 0.02135 -0.00187 99 4XX -0.00322 0.00608 -0.00295 0.00678 -0.00629 100 4YY 0.00122 -0.00296 -0.00350 -0.01117 0.00190 101 4ZZ 0.00009 -0.00022 -0.00026 0.00015 0.00805 102 4XY -0.00386 0.00691 0.00739 -0.00305 -0.00643 103 4XZ 0.00267 -0.00543 -0.00547 -0.00522 -0.00392 104 4YZ 0.00200 -0.00371 -0.00626 0.00158 -0.00181 105 14 H 1S 0.01153 -0.02361 -0.04767 0.00025 0.02426 106 2S 0.01520 -0.02314 -0.08514 0.00752 0.04789 107 15 C 1S -0.00528 0.00597 0.00157 0.00884 0.00014 108 2S 0.00597 -0.02370 -0.00020 -0.02927 -0.00562 109 2PX 0.00157 -0.00020 -0.04579 -0.00215 0.00330 110 2PY -0.00885 0.02927 0.00215 0.02687 0.00119 111 2PZ 0.00014 -0.00562 0.00330 -0.00118 -0.04949 112 3S 0.03117 -0.01934 -0.02339 -0.01288 0.02432 113 3PX 0.00012 -0.00012 -0.03202 -0.00062 -0.00516 114 3PY -0.01189 0.00134 0.01694 -0.02341 -0.01888 115 3PZ 0.00150 -0.00493 0.00700 -0.00277 -0.02895 116 4XX -0.00025 -0.00065 -0.00009 -0.00168 -0.00019 117 4YY -0.00120 0.00102 0.00013 0.00181 -0.00021 118 4ZZ -0.00049 -0.00057 0.00052 -0.00151 0.00001 119 4XY -0.00018 0.00033 0.00202 0.00014 -0.00011 120 4XZ -0.00010 0.00010 0.00058 0.00016 -0.00100 121 4YZ 0.00016 -0.00014 -0.00034 -0.00004 0.00171 122 16 H 1S -0.00260 0.00916 -0.00055 0.00785 0.00095 123 2S -0.00319 0.01547 -0.00351 0.02259 0.00717 124 17 C 1S -0.00328 0.00884 0.00935 0.01232 -0.00516 125 2S 0.00743 -0.01853 -0.02750 -0.02714 0.01529 126 2PX -0.00506 0.01248 0.00600 0.00748 -0.02607 127 2PY -0.01005 0.03047 0.03378 0.03468 -0.01584 128 2PZ 0.00229 -0.00782 -0.02076 -0.00318 -0.02925 129 3S -0.00340 -0.02546 0.01041 -0.09581 -0.01375 130 3PX 0.00480 0.00531 -0.02062 0.00862 -0.00416 131 3PY -0.00154 0.01621 -0.00043 0.04641 0.01241 132 3PZ -0.00267 -0.00364 -0.00742 -0.00385 -0.04001 133 4XX -0.00006 0.00010 0.00061 0.00021 -0.00022 134 4YY -0.00069 0.00138 0.00279 0.00288 -0.00157 135 4ZZ -0.00006 0.00017 -0.00037 0.00006 0.00001 136 4XY -0.00166 0.00338 0.00805 0.00495 -0.00525 137 4XZ 0.00000 0.00022 -0.00067 0.00000 0.00070 138 4YZ 0.00090 -0.00191 -0.00510 -0.00269 0.00069 139 18 H 1S -0.00742 0.01688 0.03258 0.01824 -0.01784 140 2S -0.01145 0.02095 0.06226 0.03193 -0.03801 141 19 O 1S -0.00203 0.00616 -0.01185 -0.00080 0.00126 142 2S 0.00429 -0.01161 0.02483 0.00259 -0.00003 143 2PX 0.01888 -0.03388 0.07593 -0.01342 0.01500 144 2PY -0.00488 0.01135 -0.01303 -0.00477 -0.01074 145 2PZ 0.01754 -0.02288 0.04765 -0.01895 0.02326 146 3S 0.00656 -0.02607 0.06856 0.00154 -0.02385 147 3PX 0.01342 -0.02770 0.06533 -0.00956 0.00435 148 3PY -0.00391 0.00751 -0.00802 -0.00476 -0.01458 149 3PZ 0.01572 -0.02259 0.04741 -0.02044 0.02715 150 4XX -0.00087 0.00152 -0.00648 0.00171 -0.00164 151 4YY -0.00059 0.00149 -0.00095 -0.00124 0.00029 152 4ZZ 0.00030 0.00004 0.00123 -0.00017 0.00328 153 4XY 0.00077 -0.00184 0.00410 -0.00094 0.00072 154 4XZ -0.00011 0.00076 -0.00110 0.00026 -0.00010 155 4YZ 0.00038 -0.00040 0.00050 0.00042 -0.00005 156 20 C 1S 0.00100 -0.00200 0.00442 -0.00068 0.00209 157 2S -0.00221 0.00672 -0.01220 0.00320 -0.00577 158 2PX -0.00277 0.00752 -0.01169 0.00241 -0.00720 159 2PY 0.00136 -0.00428 0.01314 0.00408 -0.00095 160 2PZ 0.00172 -0.00539 0.01087 -0.00327 0.00648 161 3S -0.00413 0.00690 -0.02200 0.00687 -0.00335 162 3PX -0.00130 0.00119 -0.00258 0.00046 -0.00263 163 3PY 0.00029 -0.00056 0.00767 -0.00040 -0.00306 164 3PZ 0.00345 -0.00713 0.01860 -0.00517 0.01014 165 4XX 0.00092 -0.00128 0.00319 -0.00066 0.00112 166 4YY 0.00025 -0.00027 -0.00019 -0.00018 0.00031 167 4ZZ -0.00081 0.00119 -0.00249 0.00090 -0.00086 168 4XY -0.00057 0.00104 -0.00284 0.00085 -0.00067 169 4XZ 0.00011 -0.00015 -0.00023 0.00037 0.00016 170 4YZ -0.00081 0.00133 -0.00278 0.00045 -0.00110 171 21 H 1S 0.00319 -0.00506 0.01154 -0.00225 0.00446 172 2S 0.00611 -0.01072 0.02669 -0.00646 0.00899 173 22 H 1S -0.00264 0.00342 -0.00733 0.00241 -0.00378 174 2S -0.00628 0.00861 -0.01904 0.00557 -0.01304 175 23 O 1S -0.00022 -0.00072 0.00075 -0.00064 -0.00149 176 2S -0.00067 0.00267 -0.00542 0.00318 -0.00102 177 2PX -0.00124 0.00965 -0.01137 0.00835 -0.00301 178 2PY 0.00127 -0.00629 0.00719 -0.00980 0.00510 179 2PZ 0.00288 -0.00309 0.00683 -0.00819 0.00370 180 3S 0.00554 -0.00207 0.00432 0.00248 0.02785 181 3PX 0.00002 0.00788 -0.01030 0.00859 0.00453 182 3PY 0.00023 -0.00471 0.00197 -0.00993 0.00077 183 3PZ 0.00202 -0.00094 0.00362 -0.00675 0.00219 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 0.00064 -0.00220 0.00101 -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 6 7 8 9 10 6 3S 0.37838 7 3PX -0.01017 0.07328 8 3PY 0.04099 -0.00761 0.08221 9 3PZ -0.03786 0.00692 -0.01547 0.08420 10 4XX -0.00643 0.00039 0.00322 -0.00395 0.00139 11 4YY 0.00360 0.00041 -0.00798 0.00020 -0.00065 12 4ZZ -0.00764 -0.00070 0.00270 0.00421 -0.00002 13 4XY -0.00085 0.00396 0.00024 0.00011 0.00011 14 4XZ 0.00048 -0.00485 0.00012 -0.00110 0.00009 15 4YZ -0.00092 0.00000 -0.00147 0.00384 -0.00028 16 2 C 1S 0.00231 -0.00347 0.00225 -0.00298 -0.00021 17 2S -0.01533 0.01150 -0.00949 0.00837 0.00012 18 2PX 0.00754 0.01144 0.01434 0.00808 -0.00008 19 2PY 0.04314 -0.02548 0.01141 -0.03356 0.00321 20 2PZ -0.01992 0.02759 0.00951 0.00084 -0.00018 21 3S -0.01391 0.00703 -0.02115 -0.00869 0.00126 22 3PX -0.00920 0.00133 -0.00218 0.00906 -0.00056 23 3PY 0.02659 -0.00967 0.01495 -0.01358 0.00268 24 3PZ -0.00878 0.01256 0.00272 -0.00975 0.00127 25 4XX -0.00081 -0.00061 0.00042 -0.00082 -0.00011 26 4YY 0.00016 0.00088 0.00021 0.00074 0.00014 27 4ZZ 0.00103 -0.00112 -0.00050 -0.00085 0.00007 28 4XY -0.00207 0.00235 -0.00197 0.00145 0.00002 29 4XZ 0.00209 0.00072 0.00216 -0.00011 0.00002 30 4YZ -0.00391 0.00295 -0.00154 0.00177 -0.00020 31 3 H 1S 0.02114 -0.02171 -0.00347 -0.01052 0.00128 32 2S 0.02086 -0.02242 0.00042 -0.01569 0.00122 33 4 C 1S 0.00640 0.00509 -0.00310 0.00884 -0.00317 34 2S 0.01244 -0.02568 0.01528 -0.02323 0.00578 35 2PX 0.09416 -0.08169 0.04108 -0.05837 -0.00090 36 2PY -0.03999 0.05126 -0.00884 0.04554 -0.00450 37 2PZ 0.11468 -0.06656 0.03991 -0.04220 0.00537 38 3S -0.02576 -0.01992 0.00961 -0.00274 0.00594 39 3PX -0.01108 -0.02162 0.00474 -0.02076 0.00149 40 3PY -0.01134 0.02588 -0.00222 0.02534 -0.00190 41 3PZ 0.02301 -0.02624 0.00795 -0.00799 0.00224 42 4XX 0.01624 0.00095 0.00595 -0.00585 0.00029 43 4YY -0.00383 0.00108 -0.00386 0.00211 -0.00043 44 4ZZ -0.00984 0.00051 -0.00375 0.00530 -0.00010 45 4XY -0.00495 0.00192 0.00288 0.00308 0.00026 46 4XZ 0.01340 -0.00509 0.00449 -0.00153 -0.00048 47 4YZ -0.00372 0.00266 0.00127 -0.00011 0.00000 48 5 H 1S -0.07305 0.02040 -0.02073 0.01842 0.00004 49 2S -0.08659 0.02620 -0.02718 0.03750 -0.00147 50 6 H 1S 0.10705 0.00530 -0.09927 -0.00379 -0.00892 51 2S 0.03219 0.00444 -0.08312 -0.00322 -0.00724 52 7 C 1S -0.00154 0.00097 -0.00992 -0.01140 0.00217 53 2S 0.00836 -0.00150 0.01700 0.03224 -0.00521 54 2PX -0.00511 0.01574 -0.00183 0.01408 -0.00163 55 2PY -0.02467 0.00436 -0.01202 -0.05588 0.00080 56 2PZ -0.10026 0.00525 -0.02272 -0.12381 0.00813 57 3S -0.02290 -0.00299 0.01732 0.03950 -0.00479 58 3PX -0.00493 0.00781 -0.00117 0.00768 -0.00076 59 3PY -0.01337 0.00459 -0.00612 -0.02472 0.00152 60 3PZ 0.00042 -0.00194 0.00293 -0.06953 0.00315 61 4XX -0.00480 0.00057 0.00004 -0.00297 0.00042 62 4YY -0.00180 0.00012 -0.00368 -0.00170 -0.00022 63 4ZZ 0.00954 -0.00058 0.00264 0.00262 -0.00009 64 4XY 0.00007 -0.00156 0.00030 -0.00069 0.00008 65 4XZ -0.00113 -0.00377 -0.00019 -0.00062 -0.00008 66 4YZ 0.00490 -0.00008 -0.00346 0.00433 -0.00036 67 8 H 1S -0.01809 -0.00084 0.00728 -0.01906 0.00173 68 2S -0.03700 0.01362 -0.00096 -0.01976 0.00364 69 9 H 1S -0.02661 0.00099 0.00530 -0.01489 0.00032 70 2S -0.02601 -0.00694 0.00404 -0.02413 0.00230 71 10 C 1S 0.00531 -0.00032 0.00550 0.00372 0.00062 72 2S -0.00622 -0.00056 -0.00892 -0.00950 -0.00137 73 2PX 0.00389 -0.01604 0.00072 -0.00429 -0.00078 74 2PY 0.02350 -0.00447 0.01229 0.03368 0.00214 75 2PZ -0.01351 0.00113 -0.02858 0.02332 0.00283 76 3S -0.01041 0.00190 -0.02970 -0.01136 -0.00294 77 3PX 0.00356 -0.01089 0.00078 -0.00297 -0.00017 78 3PY 0.01283 -0.00239 0.01602 0.02068 0.00097 79 3PZ -0.00764 0.00082 -0.01102 0.01620 0.00097 80 4XX 0.00001 -0.00001 -0.00105 0.00138 0.00022 81 4YY 0.00025 0.00008 0.00025 -0.00021 -0.00021 82 4ZZ 0.00021 0.00000 0.00109 -0.00064 0.00004 83 4XY 0.00037 -0.00093 0.00000 -0.00051 -0.00001 84 4XZ 0.00059 0.00016 0.00013 0.00005 -0.00010 85 4YZ 0.00178 -0.00015 0.00073 0.00419 -0.00013 86 11 H 1S -0.00127 0.00594 -0.00743 0.01668 0.00118 87 2S 0.00481 -0.00041 -0.00201 0.01736 0.00161 88 12 H 1S 0.00359 -0.00743 -0.00738 0.01370 0.00034 89 2S 0.00870 -0.00381 -0.00013 0.01439 0.00089 90 13 C 1S -0.00686 -0.01230 -0.01154 0.00604 -0.00364 91 2S 0.02054 0.03083 0.02425 -0.01640 0.00663 92 2PX -0.11489 -0.07737 -0.04438 0.04533 0.00335 93 2PY -0.03209 -0.06443 -0.00918 0.03223 -0.00614 94 2PZ 0.06010 0.05434 0.02359 -0.01016 0.00717 95 3S -0.05100 0.02620 0.01732 0.00720 0.00750 96 3PX -0.00728 -0.02691 -0.00861 0.00471 0.00228 97 3PY 0.00340 -0.03342 0.00277 0.01835 -0.00270 98 3PZ 0.00617 0.01916 0.00598 -0.00293 0.00575 99 4XX 0.00624 -0.00074 0.00276 -0.00319 0.00029 100 4YY -0.00265 -0.00166 -0.00413 0.00098 -0.00030 101 4ZZ -0.00102 0.00085 -0.00082 0.00313 -0.00028 102 4XY 0.00935 0.00372 -0.00062 -0.00337 -0.00008 103 4XZ -0.00366 -0.00209 -0.00151 -0.00186 -0.00013 104 4YZ -0.00351 -0.00301 0.00103 -0.00132 0.00056 105 14 H 1S -0.04966 -0.02254 -0.00605 0.01017 0.00463 106 2S -0.04539 -0.03500 -0.00409 0.01862 0.00244 107 15 C 1S 0.03117 0.00012 0.01189 0.00150 -0.00025 108 2S -0.01934 -0.00012 -0.00134 -0.00493 -0.00065 109 2PX -0.02339 -0.03202 -0.01694 0.00700 -0.00009 110 2PY 0.01288 0.00062 -0.02342 0.00277 0.00168 111 2PZ 0.02432 -0.00516 0.01888 -0.02895 -0.00019 112 3S -0.01562 -0.00974 0.01100 0.00487 -0.00139 113 3PX -0.00974 -0.01998 -0.00698 -0.00090 0.00051 114 3PY -0.01100 0.00698 -0.02661 -0.00653 0.00104 115 3PZ 0.00487 -0.00090 0.00653 -0.01160 -0.00044 116 4XX -0.00139 0.00051 -0.00104 -0.00044 0.00030 117 4YY 0.00013 -0.00013 -0.00047 0.00022 -0.00003 118 4ZZ -0.00035 -0.00012 -0.00061 0.00022 -0.00018 119 4XY 0.00063 0.00198 0.00035 -0.00003 -0.00005 120 4XZ 0.00131 -0.00002 0.00063 -0.00098 0.00021 121 4YZ -0.00103 -0.00014 -0.00024 0.00191 -0.00006 122 16 H 1S -0.00022 -0.00107 -0.01398 0.00188 0.00036 123 2S 0.01088 -0.00228 -0.00502 0.00617 -0.00030 124 17 C 1S 0.00350 0.00733 0.00281 -0.00442 0.00054 125 2S -0.01297 -0.01678 -0.00901 0.00999 -0.00120 126 2PX 0.04541 0.01629 0.00697 -0.02697 0.00488 127 2PY 0.02082 0.03583 -0.00127 -0.01667 0.00160 128 2PZ -0.00425 -0.01672 0.00747 -0.01880 0.00796 129 3S -0.02000 0.00417 -0.03607 -0.00107 -0.00189 130 3PX 0.01882 -0.00575 0.00707 -0.00998 0.00280 131 3PY 0.00445 0.00586 0.00692 0.00466 0.00083 132 3PZ 0.00598 -0.00485 0.00502 -0.02352 0.00623 133 4XX 0.00019 0.00139 0.00028 -0.00041 0.00001 134 4YY 0.00085 0.00052 0.00067 -0.00027 0.00021 135 4ZZ 0.00012 -0.00002 0.00001 -0.00050 -0.00002 136 4XY 0.00554 0.00390 0.00265 -0.00240 -0.00010 137 4XZ -0.00041 -0.00048 -0.00044 0.00070 0.00001 138 4YZ -0.00288 -0.00265 -0.00133 0.00079 -0.00034 139 18 H 1S 0.03415 0.02743 0.00583 -0.01561 0.00071 140 2S 0.04065 0.03878 0.01541 -0.02428 0.00142 141 19 O 1S -0.00403 0.00321 -0.00832 -0.00402 -0.00104 142 2S 0.01461 -0.00573 0.01963 0.00778 0.00235 143 2PX -0.12507 0.04438 -0.04531 0.02490 0.01076 144 2PY 0.04997 0.02773 -0.00737 -0.03228 0.00123 145 2PZ -0.21442 0.01859 -0.09370 0.05237 0.00197 146 3S 0.00238 0.00009 0.02555 0.00991 0.00142 147 3PX -0.09738 0.03412 -0.03515 0.01629 0.00644 148 3PY 0.03502 0.01828 -0.00402 -0.02436 0.00127 149 3PZ -0.16078 0.01916 -0.06945 0.04285 0.00192 150 4XX -0.00116 -0.00230 -0.00021 -0.00027 0.00046 151 4YY 0.00435 0.00155 -0.00065 -0.00204 -0.00005 152 4ZZ -0.00060 0.00063 -0.00019 0.00114 -0.00018 153 4XY -0.00471 0.00314 -0.00187 0.00099 0.00040 154 4XZ -0.00139 -0.00070 -0.00107 0.00023 -0.00002 155 4YZ -0.00703 0.00014 -0.00289 0.00123 0.00014 156 20 C 1S -0.00482 0.00088 -0.00019 0.00156 0.00009 157 2S 0.00646 -0.00154 -0.00287 -0.00785 0.00002 158 2PX 0.02041 0.00008 0.00082 -0.01693 -0.00104 159 2PY 0.00055 -0.00358 0.01085 0.00211 0.00139 160 2PZ 0.00953 0.00744 0.01141 0.00710 -0.00035 161 3S 0.00705 -0.00630 -0.00113 -0.00685 -0.00026 162 3PX -0.00081 0.00034 -0.00385 -0.00562 -0.00032 163 3PY 0.01396 0.00281 0.00624 -0.00198 0.00076 164 3PZ -0.02264 0.00888 -0.00782 0.01125 0.00016 165 4XX -0.00781 0.00181 -0.00356 0.00160 0.00042 166 4YY -0.00236 -0.00084 -0.00081 0.00132 -0.00025 167 4ZZ 0.01021 -0.00073 0.00482 -0.00256 -0.00013 168 4XY 0.00315 -0.00209 0.00166 -0.00090 -0.00020 169 4XZ -0.00191 -0.00041 -0.00025 0.00116 0.00001 170 4YZ 0.00756 -0.00060 0.00198 -0.00177 -0.00019 171 21 H 1S -0.03260 0.00390 -0.01344 0.01039 0.00146 172 2S -0.05535 0.00999 -0.02343 0.01635 0.00177 173 22 H 1S 0.03671 0.00040 0.01850 -0.00783 -0.00056 174 2S 0.07220 -0.00581 0.03553 -0.01814 -0.00108 175 23 O 1S 0.00875 -0.00107 0.00286 -0.00217 0.00047 176 2S -0.01798 0.00051 -0.00529 0.00080 -0.00084 177 2PX -0.01632 -0.00529 -0.01815 -0.00942 0.00013 178 2PY 0.01151 0.01864 0.00215 0.01402 -0.00032 179 2PZ -0.01847 0.00492 -0.01794 0.01234 -0.00062 180 3S -0.04313 0.00504 -0.01233 0.02557 -0.00318 181 3PX -0.00841 -0.00586 -0.01122 -0.00238 -0.00051 182 3PY 0.01166 0.01248 0.00207 0.00715 -0.00029 183 3PZ -0.01353 0.00170 -0.01501 0.00817 -0.00036 184 4XX -0.00092 0.00019 -0.00018 -0.00034 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 0.00170 -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 11 12 13 14 15 11 4YY 0.00185 12 4ZZ -0.00073 0.00144 13 4XY -0.00004 -0.00004 0.00068 14 4XZ -0.00003 -0.00005 -0.00035 0.00116 15 4YZ 0.00010 0.00018 -0.00004 0.00004 0.00068 16 2 C 1S -0.00124 0.00096 0.00086 -0.00014 0.00058 17 2S 0.00282 -0.00190 -0.00139 0.00012 -0.00089 18 2PX 0.00096 -0.00180 -0.00102 0.00105 -0.00069 19 2PY -0.00725 0.00215 0.00615 0.00108 0.00369 20 2PZ 0.00077 -0.00130 -0.00030 0.00023 -0.00034 21 3S 0.00599 -0.00530 -0.00177 0.00006 -0.00194 22 3PX 0.00016 0.00045 -0.00035 -0.00038 -0.00038 23 3PY -0.00467 0.00092 0.00220 0.00102 0.00145 24 3PZ 0.00007 -0.00120 -0.00043 0.00014 -0.00046 25 4XX -0.00020 0.00017 0.00021 -0.00004 0.00011 26 4YY 0.00014 -0.00013 -0.00034 0.00020 -0.00021 27 4ZZ -0.00018 0.00012 0.00022 -0.00007 0.00018 28 4XY 0.00020 -0.00004 0.00014 -0.00016 0.00013 29 4XZ 0.00010 -0.00022 -0.00008 0.00005 -0.00005 30 4YZ 0.00008 0.00023 0.00017 -0.00009 0.00005 31 3 H 1S -0.00131 0.00023 0.00084 0.00026 0.00059 32 2S -0.00220 0.00092 0.00058 -0.00003 0.00056 33 4 C 1S 0.00110 -0.00072 0.00266 -0.00468 0.00177 34 2S -0.00312 -0.00006 -0.00572 0.00944 -0.00360 35 2PX -0.00441 -0.00088 -0.00554 0.00819 -0.00449 36 2PY 0.00806 -0.00251 -0.00403 -0.00622 -0.00264 37 2PZ -0.00084 -0.00862 -0.00617 0.00150 -0.00257 38 3S -0.00524 0.00101 -0.00602 0.01040 -0.00242 39 3PX -0.00252 0.00042 -0.00176 0.00321 -0.00253 40 3PY 0.00212 0.00007 -0.00159 -0.00354 -0.00081 41 3PZ -0.00104 -0.00283 -0.00280 0.00111 -0.00016 42 4XX -0.00024 -0.00036 0.00027 -0.00045 -0.00017 43 4YY 0.00088 -0.00036 -0.00017 -0.00016 -0.00006 44 4ZZ -0.00038 0.00067 0.00027 0.00015 0.00048 45 4XY -0.00030 0.00016 0.00018 -0.00025 0.00008 46 4XZ -0.00016 0.00004 -0.00038 0.00046 -0.00004 47 4YZ -0.00026 0.00036 0.00013 0.00011 0.00002 48 5 H 1S -0.00317 0.00628 0.00255 0.00376 0.00160 49 2S -0.00284 0.00663 0.00326 0.00045 0.00314 50 6 H 1S 0.01706 -0.00935 -0.00076 -0.00008 0.00108 51 2S 0.01612 -0.00794 -0.00068 -0.00028 0.00071 52 7 C 1S 0.00162 -0.00584 0.00023 0.00065 -0.00324 53 2S -0.00335 0.01041 -0.00057 -0.00120 0.00626 54 2PX -0.00026 0.00164 0.00121 0.01120 0.00072 55 2PY 0.00794 -0.00795 -0.00036 0.00055 0.00528 56 2PZ 0.00261 -0.00376 0.00090 0.00121 -0.00933 57 3S -0.00625 0.01306 -0.00059 -0.00184 0.00695 58 3PX -0.00001 0.00068 0.00089 0.00531 0.00035 59 3PY 0.00293 -0.00417 0.00010 0.00032 0.00230 60 3PZ 0.00193 -0.00290 0.00003 0.00061 -0.00509 61 4XX -0.00025 0.00015 0.00008 -0.00008 -0.00047 62 4YY 0.00082 -0.00048 -0.00006 -0.00002 0.00017 63 4ZZ -0.00042 0.00005 -0.00004 0.00012 -0.00003 64 4XY -0.00004 -0.00003 -0.00004 -0.00040 -0.00003 65 4XZ -0.00002 0.00016 -0.00033 0.00084 -0.00003 66 4YZ 0.00041 -0.00022 -0.00004 0.00002 0.00026 67 8 H 1S -0.00268 0.00338 0.00026 -0.00696 -0.00211 68 2S -0.00177 -0.00003 0.00177 -0.00636 -0.00316 69 9 H 1S -0.00285 0.00511 0.00019 0.00623 -0.00201 70 2S -0.00229 0.00172 -0.00050 0.00676 -0.00311 71 10 C 1S -0.00136 0.00006 0.00011 0.00029 -0.00116 72 2S 0.00286 -0.00053 -0.00034 -0.00067 0.00208 73 2PX 0.00007 0.00065 0.00006 -0.00101 -0.00003 74 2PY -0.00709 0.00336 0.00060 -0.00031 -0.00762 75 2PZ -0.00089 -0.00030 0.00023 0.00133 -0.00135 76 3S 0.00531 -0.00075 -0.00012 -0.00147 0.00257 77 3PX 0.00016 0.00007 -0.00001 -0.00016 -0.00003 78 3PY -0.00516 0.00311 0.00032 -0.00067 -0.00327 79 3PZ -0.00009 -0.00063 0.00009 0.00072 -0.00068 80 4XX -0.00016 -0.00003 0.00002 0.00008 -0.00027 81 4YY 0.00004 0.00026 -0.00004 -0.00006 0.00032 82 4ZZ -0.00008 -0.00005 0.00000 -0.00001 -0.00020 83 4XY 0.00003 -0.00001 -0.00006 -0.00038 -0.00002 84 4XZ -0.00001 0.00010 -0.00001 -0.00012 -0.00002 85 4YZ -0.00016 0.00013 -0.00002 0.00000 0.00022 86 11 H 1S -0.00108 0.00021 0.00004 0.00143 -0.00106 87 2S -0.00164 0.00010 -0.00016 0.00275 -0.00104 88 12 H 1S -0.00104 0.00095 0.00011 -0.00101 -0.00122 89 2S -0.00192 0.00083 0.00012 -0.00109 -0.00120 90 13 C 1S 0.00124 0.00076 -0.00380 0.00413 0.00212 91 2S -0.00251 -0.00225 0.00733 -0.00795 -0.00413 92 2PX 0.00170 0.00092 -0.00733 0.00843 0.00656 93 2PY 0.00921 -0.00033 0.00315 0.00588 -0.00137 94 2PZ -0.00090 -0.00928 0.00627 0.00268 0.00085 95 3S -0.00649 0.00131 0.00649 -0.00799 -0.00299 96 3PX 0.00150 -0.00198 -0.00248 0.00487 0.00233 97 3PY 0.00159 0.00107 -0.00028 0.00382 0.00048 98 3PZ -0.00086 -0.00570 0.00268 0.00310 0.00109 99 4XX -0.00058 -0.00001 -0.00034 0.00008 -0.00011 100 4YY 0.00076 -0.00023 0.00001 0.00011 0.00003 101 4ZZ -0.00007 0.00028 -0.00018 0.00018 0.00037 102 4XY 0.00035 -0.00057 0.00027 0.00003 -0.00013 103 4XZ 0.00037 -0.00008 -0.00013 0.00034 -0.00014 104 4YZ -0.00019 -0.00022 -0.00012 0.00039 0.00008 105 14 H 1S -0.00418 0.00250 -0.00349 -0.00128 0.00187 106 2S -0.00410 0.00328 -0.00492 0.00132 0.00275 107 15 C 1S -0.00120 -0.00049 0.00018 -0.00010 -0.00016 108 2S 0.00102 -0.00057 -0.00033 0.00010 0.00014 109 2PX 0.00013 0.00052 -0.00202 0.00058 0.00034 110 2PY -0.00181 0.00151 0.00014 -0.00015 -0.00004 111 2PZ -0.00021 0.00001 0.00011 -0.00100 -0.00171 112 3S 0.00013 -0.00035 -0.00063 0.00131 0.00103 113 3PX -0.00013 -0.00012 -0.00198 -0.00002 0.00014 114 3PY 0.00047 0.00061 0.00035 -0.00063 -0.00024 115 3PZ 0.00022 0.00022 0.00003 -0.00098 -0.00191 116 4XX -0.00003 -0.00018 0.00005 0.00021 0.00006 117 4YY 0.00019 -0.00005 0.00002 -0.00002 0.00000 118 4ZZ -0.00005 0.00031 -0.00001 -0.00020 -0.00008 119 4XY -0.00002 0.00001 -0.00024 -0.00008 -0.00001 120 4XZ -0.00002 -0.00020 0.00008 0.00011 0.00002 121 4YZ 0.00000 0.00008 -0.00001 -0.00002 -0.00029 122 16 H 1S 0.00021 0.00029 -0.00010 -0.00003 0.00014 123 2S 0.00092 -0.00033 -0.00029 -0.00005 0.00013 124 17 C 1S -0.00154 0.00049 -0.00122 -0.00022 0.00063 125 2S 0.00362 -0.00093 0.00231 0.00068 -0.00110 126 2PX -0.00165 -0.00338 -0.00068 0.00318 0.00124 127 2PY -0.00698 0.00184 -0.00623 -0.00013 0.00312 128 2PZ 0.00070 -0.00862 0.00155 0.00637 0.00100 129 3S 0.00650 -0.00203 0.00230 -0.00019 -0.00154 130 3PX -0.00057 -0.00274 -0.00051 0.00282 0.00103 131 3PY -0.00408 0.00184 -0.00190 0.00035 0.00113 132 3PZ 0.00016 -0.00616 0.00099 0.00442 0.00023 133 4XX -0.00019 0.00004 -0.00027 0.00006 0.00009 134 4YY -0.00008 -0.00003 0.00027 -0.00020 -0.00015 135 4ZZ -0.00014 0.00009 -0.00018 0.00003 0.00014 136 4XY -0.00019 0.00004 0.00022 -0.00034 -0.00025 137 4XZ 0.00005 0.00000 0.00004 0.00002 -0.00005 138 4YZ 0.00010 0.00037 -0.00023 -0.00015 -0.00008 139 18 H 1S -0.00239 0.00034 -0.00108 -0.00053 0.00044 140 2S -0.00326 0.00000 -0.00039 -0.00162 -0.00015 141 19 O 1S -0.00004 0.00024 -0.00008 0.00037 0.00030 142 2S 0.00011 -0.00052 0.00045 -0.00080 -0.00033 143 2PX -0.00230 -0.00259 0.00318 -0.00269 0.00129 144 2PY 0.00009 0.00015 -0.00002 -0.00018 0.00070 145 2PZ -0.00015 0.00050 0.00149 -0.00089 0.00040 146 3S 0.00111 -0.00067 0.00097 -0.00331 -0.00233 147 3PX -0.00150 -0.00103 0.00273 -0.00254 0.00051 148 3PY -0.00008 -0.00012 0.00018 -0.00006 0.00032 149 3PZ 0.00007 0.00027 0.00146 -0.00085 0.00070 150 4XX -0.00024 -0.00014 -0.00015 0.00037 0.00002 151 4YY 0.00010 -0.00004 0.00001 0.00003 0.00012 152 4ZZ -0.00006 0.00017 0.00011 0.00005 0.00017 153 4XY 0.00008 -0.00017 -0.00001 -0.00018 -0.00004 154 4XZ 0.00002 -0.00011 -0.00003 -0.00012 0.00001 155 4YZ -0.00012 0.00004 0.00010 0.00003 0.00004 156 20 C 1S 0.00026 -0.00019 -0.00015 -0.00021 -0.00023 157 2S -0.00071 0.00060 0.00053 0.00085 0.00051 158 2PX -0.00003 0.00125 0.00041 0.00087 0.00017 159 2PY -0.00053 -0.00094 0.00063 -0.00055 -0.00003 160 2PZ 0.00085 -0.00045 -0.00033 -0.00018 -0.00028 161 3S -0.00116 0.00103 0.00070 0.00142 0.00060 162 3PX -0.00013 0.00070 0.00059 0.00001 0.00027 163 3PY 0.00020 -0.00087 0.00011 -0.00047 -0.00008 164 3PZ 0.00052 0.00008 0.00024 -0.00048 0.00010 165 4XX -0.00008 -0.00008 0.00011 -0.00021 0.00009 166 4YY 0.00011 0.00007 -0.00010 0.00005 -0.00007 167 4ZZ 0.00001 -0.00006 -0.00008 0.00011 -0.00002 168 4XY -0.00004 0.00009 -0.00003 0.00011 -0.00001 169 4XZ -0.00005 -0.00002 -0.00002 0.00002 0.00000 170 4YZ 0.00009 0.00006 -0.00013 0.00003 -0.00003 171 21 H 1S -0.00049 -0.00037 0.00043 -0.00077 0.00034 172 2S -0.00019 -0.00024 0.00079 -0.00167 0.00041 173 22 H 1S 0.00024 -0.00021 -0.00027 0.00046 -0.00020 174 2S 0.00048 -0.00082 -0.00098 0.00052 -0.00064 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 0.00162 -0.00053 0.00111 178 2PY 0.00187 -0.00145 -0.00190 -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 -0.00044 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 -0.00049 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 16 17 18 19 20 16 2 C 1S 2.05238 17 2S -0.05880 0.32845 18 2PX -0.01343 0.02703 0.33721 19 2PY 0.00314 -0.00491 0.03124 0.40986 20 2PZ 0.00984 -0.01368 0.04076 -0.02466 0.41111 21 3S -0.19346 0.28562 0.06022 -0.03587 -0.02066 22 3PX -0.01797 0.03481 0.10400 0.01625 0.01503 23 3PY 0.01354 -0.01286 0.02813 0.16582 -0.00733 24 3PZ -0.00348 -0.01044 0.02462 -0.00925 0.15444 25 4XX -0.01362 -0.00741 -0.01031 0.00903 0.01752 26 4YY -0.01456 -0.00626 0.00260 -0.01858 -0.00146 27 4ZZ -0.01654 -0.00116 0.00178 0.01231 -0.01764 28 4XY -0.00058 0.00106 0.00932 -0.00079 -0.00046 29 4XZ -0.00013 -0.00002 0.01842 -0.00060 -0.00040 30 4YZ 0.00209 -0.00430 -0.00059 -0.00182 0.01358 31 3 H 1S -0.05851 0.11574 -0.00450 0.10815 -0.25301 32 2S -0.01276 0.02892 -0.02122 0.09429 -0.21711 33 4 C 1S 0.01044 -0.02187 -0.00080 0.06242 -0.00415 34 2S -0.02187 0.03291 -0.00075 -0.12884 0.00562 35 2PX -0.00080 -0.00075 0.02754 0.00005 -0.00682 36 2PY -0.06242 0.12884 -0.00005 -0.33915 -0.00697 37 2PZ -0.00416 0.00563 -0.00682 0.00695 0.00740 38 3S 0.01433 0.01439 0.00371 -0.13494 0.02994 39 3PX 0.00459 -0.01168 0.01446 -0.00571 -0.00687 40 3PY -0.00446 0.02681 -0.00287 -0.13627 -0.01219 41 3PZ -0.00172 0.01304 -0.00566 0.00678 0.01710 42 4XX 0.00286 -0.00675 -0.00020 0.01293 -0.00146 43 4YY -0.00751 0.01372 -0.00025 -0.01283 0.00000 44 4ZZ 0.00234 -0.00573 0.00015 0.00878 -0.00105 45 4XY -0.00033 0.00107 0.00741 0.00120 0.00198 46 4XZ -0.00033 0.00077 -0.00001 -0.00123 0.00033 47 4YZ 0.00065 -0.00081 0.00226 -0.00044 0.01121 48 5 H 1S 0.01005 -0.02228 0.00850 0.03212 0.01938 49 2S 0.01225 -0.02251 0.00744 0.05656 0.03289 50 6 H 1S -0.00686 0.01345 0.00353 -0.03466 0.00251 51 2S -0.00969 0.01909 0.01126 -0.06570 0.01302 52 7 C 1S -0.00254 0.00511 0.00529 -0.00294 0.00464 53 2S 0.00516 -0.00791 -0.00884 0.00333 -0.00797 54 2PX 0.00064 -0.00110 -0.00326 -0.00437 -0.00133 55 2PY 0.00227 -0.00498 -0.01221 -0.00712 -0.00988 56 2PZ -0.00841 0.01279 0.01226 -0.01374 0.01074 57 3S 0.01212 -0.02538 -0.03596 0.02520 -0.02211 58 3PX 0.00064 0.00236 -0.00085 0.00024 0.00396 59 3PY -0.00022 -0.00149 -0.00804 -0.00448 -0.01030 60 3PZ -0.00436 0.00708 0.01061 -0.01296 0.00345 61 4XX -0.00040 0.00088 0.00102 -0.00032 0.00080 62 4YY -0.00006 0.00013 -0.00019 -0.00199 -0.00049 63 4ZZ 0.00030 -0.00025 0.00009 0.00154 0.00025 64 4XY -0.00003 0.00029 0.00067 0.00138 0.00049 65 4XZ 0.00011 -0.00049 -0.00029 -0.00025 -0.00004 66 4YZ 0.00002 0.00056 0.00052 -0.00022 0.00076 67 8 H 1S -0.00174 0.00375 0.00616 0.00397 0.00451 68 2S -0.00603 0.01279 0.01316 0.00026 0.01178 69 9 H 1S -0.00019 -0.00114 -0.00095 -0.00249 -0.00088 70 2S -0.00166 -0.00020 0.00232 -0.00193 -0.00233 71 10 C 1S -0.00252 0.00448 0.00659 0.00022 0.00917 72 2S 0.00418 -0.01311 -0.01391 -0.00381 -0.02287 73 2PX -0.00564 0.01409 0.01376 0.00829 0.01351 74 2PY 0.00049 -0.00285 -0.00060 0.00485 -0.00695 75 2PZ -0.00707 0.02463 0.03288 0.00020 0.03366 76 3S 0.00448 -0.01032 -0.02583 0.01596 -0.04223 77 3PX -0.00604 0.00660 0.00752 0.00785 -0.00418 78 3PY 0.00022 -0.00457 -0.00470 0.00630 -0.01278 79 3PZ -0.00566 0.01454 0.02604 -0.01041 0.04168 80 4XX -0.00053 0.00085 0.00027 -0.00025 0.00051 81 4YY 0.00025 -0.00103 -0.00194 -0.00151 -0.00195 82 4ZZ -0.00113 0.00133 0.00396 0.00164 0.00335 83 4XY -0.00004 0.00040 -0.00010 -0.00071 0.00013 84 4XZ -0.00155 0.00369 0.00561 0.00218 0.00700 85 4YZ -0.00003 0.00064 0.00163 0.00060 0.00119 86 11 H 1S 0.00428 -0.00924 -0.01012 -0.00513 -0.01595 87 2S 0.00442 -0.01126 -0.01083 -0.00660 -0.03031 88 12 H 1S -0.00664 0.01694 0.02581 0.01011 0.02336 89 2S -0.00816 0.02483 0.04247 0.01536 0.04583 90 13 C 1S -0.00168 0.00267 0.00576 -0.00357 0.00137 91 2S 0.00294 -0.00444 -0.01037 0.00849 -0.00048 92 2PX -0.01059 0.02341 0.03006 -0.00865 0.01259 93 2PY 0.00237 -0.00465 -0.01242 -0.00674 -0.00453 94 2PZ -0.01214 0.03134 0.03324 0.02061 0.02027 95 3S 0.00539 -0.00632 -0.04539 0.00589 -0.01964 96 3PX -0.00568 0.01242 0.03231 0.00065 0.01502 97 3PY 0.00374 -0.00581 -0.01740 -0.00084 -0.00315 98 3PZ -0.01052 0.02568 0.02687 0.01612 0.01502 99 4XX -0.00013 0.00010 0.00109 0.00105 -0.00026 100 4YY -0.00005 0.00029 -0.00027 -0.00149 0.00030 101 4ZZ -0.00009 0.00029 -0.00005 0.00034 -0.00003 102 4XY -0.00035 0.00105 0.00055 0.00112 0.00045 103 4XZ -0.00029 0.00037 0.00065 -0.00099 -0.00002 104 4YZ -0.00006 0.00002 -0.00012 0.00099 -0.00067 105 14 H 1S 0.00002 -0.00045 0.00341 -0.00194 -0.00056 106 2S 0.00159 -0.00395 -0.00168 -0.00158 -0.00360 107 15 C 1S 0.01024 -0.02111 -0.04498 -0.02026 -0.03710 108 2S -0.02009 0.03068 0.08939 0.04303 0.07391 109 2PX 0.05362 -0.11408 -0.18311 -0.10345 -0.15682 110 2PY 0.02237 -0.04276 -0.08836 -0.02777 -0.05676 111 2PZ 0.02904 -0.06655 -0.12836 -0.05760 -0.08310 112 3S 0.00640 0.01244 0.09416 0.03998 0.11469 113 3PX 0.00509 -0.02568 -0.08169 -0.05125 -0.06657 114 3PY 0.00309 -0.01528 -0.04108 -0.00883 -0.03991 115 3PZ 0.00884 -0.02323 -0.05837 -0.04554 -0.04220 116 4XX -0.00317 0.00578 -0.00090 0.00450 0.00537 117 4YY 0.00110 -0.00312 -0.00441 -0.00806 -0.00085 118 4ZZ -0.00072 -0.00006 -0.00087 0.00251 -0.00862 119 4XY -0.00266 0.00572 0.00554 -0.00403 0.00617 120 4XZ -0.00468 0.00944 0.00819 0.00622 0.00150 121 4YZ -0.00177 0.00360 0.00449 -0.00264 0.00257 122 16 H 1S 0.00803 -0.01790 -0.02713 -0.02593 -0.00712 123 2S 0.01086 -0.02004 -0.04118 -0.05931 -0.01713 124 17 C 1S -0.00392 0.00751 0.00801 0.00324 0.00350 125 2S 0.00657 -0.01603 -0.02325 -0.00752 -0.00504 126 2PX -0.01416 0.03444 0.02211 0.01292 0.01519 127 2PY 0.00338 -0.00884 -0.00400 -0.00277 -0.00366 128 2PZ -0.00130 0.00307 -0.01171 -0.00086 -0.01803 129 3S 0.01390 -0.02868 -0.01713 -0.01148 -0.02251 130 3PX -0.01498 0.03186 0.01618 0.00895 0.01669 131 3PY 0.00639 -0.01123 -0.02648 -0.00558 -0.00822 132 3PZ -0.00338 0.00870 0.00480 0.00851 -0.00700 133 4XX -0.00162 0.00330 0.00826 0.00204 0.00487 134 4YY 0.00022 -0.00083 -0.00306 -0.00071 -0.00058 135 4ZZ -0.00023 -0.00033 -0.00303 -0.00006 -0.00230 136 4XY -0.00002 0.00018 -0.00041 0.00017 0.00035 137 4XZ -0.00049 0.00157 0.00165 0.00004 -0.00001 138 4YZ 0.00119 -0.00256 -0.00365 -0.00251 -0.00257 139 18 H 1S -0.00395 0.00909 0.01280 0.00778 0.01444 140 2S -0.00581 0.01274 0.02986 0.01540 0.01844 141 19 O 1S -0.00109 0.00490 -0.00674 0.00008 0.00556 142 2S 0.00446 -0.01210 0.01839 0.01143 -0.01027 143 2PX 0.00594 -0.01463 -0.01307 0.04714 -0.00159 144 2PY 0.02071 -0.04596 0.02911 0.06995 -0.01297 145 2PZ -0.00188 0.00380 0.00477 -0.03137 -0.00903 146 3S -0.00359 -0.01122 0.03155 -0.03249 -0.04352 147 3PX 0.00420 -0.01289 -0.00879 0.03330 -0.00526 148 3PY 0.01474 -0.03571 0.01943 0.05641 -0.01162 149 3PZ -0.00218 0.00383 0.00489 -0.02555 -0.00850 150 4XX 0.00008 0.00025 -0.00068 0.00328 0.00118 151 4YY 0.00135 -0.00162 0.00108 0.00365 0.00068 152 4ZZ 0.00042 0.00019 0.00083 0.00328 0.00167 153 4XY -0.00056 0.00100 -0.00125 -0.00618 0.00047 154 4XZ -0.00009 0.00010 0.00046 0.00047 -0.00092 155 4YZ 0.00049 -0.00127 0.00148 0.00354 -0.00026 156 20 C 1S -0.00308 0.00579 -0.00779 -0.01124 0.00495 157 2S 0.00555 -0.01478 0.01914 0.03451 -0.01146 158 2PX 0.01138 -0.02844 0.03166 0.02057 -0.02107 159 2PY 0.00176 -0.00516 0.04271 -0.02457 -0.03247 160 2PZ -0.00674 0.01580 -0.02351 -0.02115 0.00366 161 3S 0.00985 -0.01173 0.02931 0.05252 -0.02241 162 3PX 0.00953 -0.01603 0.01375 0.01915 -0.01508 163 3PY 0.00159 -0.00392 0.03520 0.00001 -0.03100 164 3PZ -0.00497 0.00885 -0.02019 -0.01797 -0.00173 165 4XX -0.00197 0.00431 -0.00992 0.00070 0.00605 166 4YY 0.00179 -0.00405 0.01064 -0.00488 -0.00511 167 4ZZ -0.00059 0.00117 -0.00320 0.00150 0.00139 168 4XY -0.00084 0.00159 -0.00407 -0.00165 0.00177 169 4XZ -0.00016 0.00000 0.00330 0.00041 -0.00146 170 4YZ -0.00003 -0.00011 -0.00026 0.00278 -0.00054 171 21 H 1S -0.00611 0.01419 -0.02789 0.00572 0.01478 172 2S -0.00598 0.01423 -0.04132 -0.00387 0.01466 173 22 H 1S -0.00120 0.00289 -0.00766 0.00309 0.00233 174 2S -0.00057 0.00182 -0.00229 -0.00426 0.01226 175 23 O 1S 0.00372 -0.00591 0.03096 -0.00578 -0.01779 176 2S -0.00729 0.00825 -0.07066 0.02101 0.04079 177 2PX -0.05746 0.11571 -0.26688 0.09650 0.13534 178 2PY 0.02218 -0.04223 0.09399 -0.00894 -0.04001 179 2PZ 0.02145 -0.04808 0.11997 -0.03154 -0.04784 180 3S 0.02129 -0.02776 -0.05849 -0.02857 0.04289 181 3PX -0.02506 0.05613 -0.15652 0.05818 0.06444 182 3PY 0.01653 -0.03283 0.07329 -0.01960 -0.03486 183 3PZ 0.00811 -0.02055 0.05227 -0.01855 -0.04088 184 4XX -0.00579 0.00927 -0.00138 0.00753 0.00679 185 4YY -0.00081 -0.00013 -0.00381 -0.00023 0.00152 186 4ZZ 0.00001 -0.00176 0.00226 0.00341 -0.00895 187 4XY 0.00430 -0.00814 0.01290 0.00509 -0.00709 188 4XZ 0.00352 -0.00560 0.00421 -0.00181 0.00532 189 4YZ -0.00152 0.00298 -0.00544 -0.00332 0.00093 21 22 23 24 25 21 3S 0.33641 22 3PX 0.04178 0.05442 23 3PY -0.03832 0.00725 0.08234 24 3PZ 0.00505 0.00824 -0.00221 0.06708 25 4XX -0.01155 -0.00480 0.00249 0.00392 0.00336 26 4YY -0.00364 -0.00080 -0.00501 0.00023 -0.00092 27 4ZZ 0.00298 0.00271 0.00380 -0.00499 -0.00137 28 4XY 0.00350 0.00293 -0.00074 0.00064 -0.00041 29 4XZ 0.00314 0.00182 0.00068 0.00023 -0.00032 30 4YZ -0.00597 -0.00007 -0.00035 0.00459 0.00052 31 3 H 1S 0.11083 0.01346 0.03586 -0.09139 -0.01300 32 2S 0.03416 0.00623 0.03078 -0.07238 -0.01183 33 4 C 1S 0.01433 0.00459 0.00446 -0.00172 0.00286 34 2S 0.01439 -0.01168 -0.02681 0.01304 -0.00675 35 2PX 0.00371 0.01446 0.00287 -0.00566 -0.00020 36 2PY 0.13494 0.00571 -0.13627 -0.00679 -0.01293 37 2PZ 0.02995 -0.00686 0.01218 0.01710 -0.00146 38 3S -0.03819 -0.00894 -0.01131 0.01336 -0.00638 39 3PX -0.00893 0.00512 0.00026 0.00165 -0.00113 40 3PY 0.01131 -0.00026 -0.04411 -0.00718 -0.00590 41 3PZ 0.01336 0.00165 0.00717 0.01078 0.00007 42 4XX -0.00638 -0.00113 0.00590 0.00007 0.00041 43 4YY 0.01569 0.00134 -0.00732 -0.00087 -0.00040 44 4ZZ -0.00830 0.00040 0.00393 -0.00076 0.00027 45 4XY 0.00290 0.00266 -0.00008 0.00068 -0.00013 46 4XZ -0.00036 -0.00007 -0.00007 -0.00120 0.00009 47 4YZ -0.00347 0.00039 0.00087 0.00394 0.00050 48 5 H 1S -0.05143 0.00123 0.01887 0.00387 0.00232 49 2S -0.05068 0.00782 0.02235 0.00789 0.00410 50 6 H 1S 0.04888 -0.00005 -0.03218 0.00061 -0.00084 51 2S 0.05777 0.00044 -0.04612 0.00379 -0.00114 52 7 C 1S 0.01061 0.00088 -0.00138 0.00266 -0.00001 53 2S -0.02802 -0.00071 0.00296 -0.00991 0.00018 54 2PX -0.01370 -0.00976 -0.01170 -0.00499 0.00051 55 2PY -0.00772 -0.01480 -0.00238 0.00088 -0.00120 56 2PZ 0.07535 0.00179 -0.01712 0.02154 -0.00062 57 3S -0.06839 -0.00767 0.01691 -0.01555 0.00086 58 3PX -0.00219 -0.00457 -0.00526 -0.00104 0.00049 59 3PY -0.00424 -0.00924 0.00242 -0.00143 -0.00086 60 3PZ 0.03902 0.00106 -0.00939 0.00964 -0.00143 61 4XX 0.00332 0.00055 -0.00029 0.00093 -0.00002 62 4YY 0.00113 -0.00048 -0.00169 -0.00013 -0.00003 63 4ZZ -0.00232 0.00021 0.00147 -0.00034 0.00008 64 4XY 0.00141 0.00122 0.00141 0.00060 -0.00001 65 4XZ -0.00085 -0.00041 -0.00061 -0.00001 0.00003 66 4YZ -0.00095 0.00097 0.00042 -0.00055 0.00008 67 8 H 1S 0.02355 0.00890 0.00535 0.00660 -0.00014 68 2S 0.04133 0.00861 0.00208 0.01110 0.00026 69 9 H 1S 0.00606 -0.00432 -0.00988 0.00036 0.00034 70 2S 0.01201 -0.00620 -0.00848 0.00201 0.00020 71 10 C 1S 0.00941 0.00457 0.00157 0.00822 0.00029 72 2S -0.00791 -0.01120 -0.00727 -0.00764 -0.00099 73 2PX 0.03810 0.02610 0.01738 0.01312 0.00000 74 2PY 0.00496 0.00610 0.00226 -0.00356 -0.00016 75 2PZ 0.00343 0.03777 0.02398 0.00079 0.00319 76 3S 0.00633 -0.00982 -0.01165 -0.01092 -0.00147 77 3PX 0.01685 0.01165 0.01117 0.00196 -0.00071 78 3PY -0.00970 -0.00145 0.00520 -0.00668 0.00059 79 3PZ -0.00181 0.01279 0.00758 0.00530 0.00499 80 4XX 0.00051 0.00131 0.00066 -0.00027 0.00007 81 4YY -0.00251 -0.00087 -0.00023 -0.00102 -0.00012 82 4ZZ 0.00234 0.00060 -0.00002 0.00158 0.00018 83 4XY 0.00153 0.00096 0.00049 0.00041 0.00000 84 4XZ 0.00449 0.00332 0.00173 0.00322 -0.00005 85 4YZ -0.00120 0.00162 0.00109 -0.00033 0.00018 86 11 H 1S -0.02614 -0.00813 -0.00540 -0.01468 0.00060 87 2S -0.02700 -0.00169 -0.00164 -0.01868 -0.00179 88 12 H 1S 0.02456 0.02909 0.01827 0.00908 0.00087 89 2S 0.03224 0.03527 0.02214 0.01870 0.00057 90 13 C 1S 0.00681 0.00140 -0.00273 0.00395 0.00020 91 2S -0.01184 -0.00554 0.00758 -0.00339 -0.00060 92 2PX 0.04292 0.00596 0.00095 0.00372 -0.00208 93 2PY -0.01454 -0.00609 -0.00160 -0.01616 -0.00186 94 2PZ 0.05523 -0.00387 0.02972 0.01276 -0.00286 95 3S -0.02637 -0.00510 0.00606 -0.01419 0.00019 96 3PX 0.02536 0.00169 0.00843 0.00784 -0.00234 97 3PY -0.02311 -0.00529 0.00402 -0.00979 0.00010 98 3PZ 0.04374 0.00085 0.02020 0.00859 -0.00128 99 4XX 0.00001 0.00043 0.00103 0.00051 0.00000 100 4YY 0.00145 -0.00008 -0.00143 -0.00016 0.00009 101 4ZZ -0.00047 0.00006 0.00020 0.00003 -0.00002 102 4XY 0.00361 -0.00050 0.00084 0.00131 -0.00042 103 4XZ 0.00168 0.00015 -0.00073 0.00020 -0.00009 104 4YZ 0.00118 -0.00057 0.00109 -0.00013 0.00000 105 14 H 1S -0.00245 0.00348 -0.00177 -0.00069 0.00116 106 2S -0.01179 0.00327 -0.00187 -0.00465 0.00263 107 15 C 1S 0.01901 0.00046 -0.00603 -0.00139 -0.00364 108 2S 0.01533 0.00969 0.00739 0.02341 0.00639 109 2PX -0.11847 -0.05462 -0.04708 -0.06787 0.00358 110 2PY -0.07241 -0.03283 0.00815 -0.02491 -0.00503 111 2PZ -0.02483 -0.06168 -0.03754 -0.01505 -0.00845 112 3S -0.02576 -0.01108 0.01133 0.02301 0.01624 113 3PX -0.01992 -0.02162 -0.02588 -0.02624 0.00096 114 3PY -0.00961 -0.00474 -0.00222 -0.00795 -0.00595 115 3PZ -0.00274 -0.02076 -0.02534 -0.00800 -0.00585 116 4XX 0.00594 0.00149 0.00190 0.00224 0.00029 117 4YY -0.00524 -0.00252 -0.00212 -0.00104 -0.00024 118 4ZZ 0.00101 0.00042 -0.00007 -0.00283 -0.00036 119 4XY 0.00602 0.00176 -0.00159 0.00280 -0.00027 120 4XZ 0.01040 0.00321 0.00354 0.00111 -0.00045 121 4YZ 0.00242 0.00253 -0.00081 0.00016 0.00017 122 16 H 1S -0.04485 -0.02038 -0.00085 -0.00886 -0.00091 123 2S -0.04572 -0.02158 -0.01064 -0.01394 -0.00252 124 17 C 1S 0.01321 0.00762 0.00249 0.00184 -0.00216 125 2S -0.02470 -0.00710 -0.00772 -0.00857 0.00451 126 2PX 0.07866 -0.00376 0.02094 0.02976 -0.01137 127 2PY -0.00590 0.00155 -0.00353 0.01152 0.00446 128 2PZ 0.03273 -0.01715 0.01166 -0.00690 -0.00005 129 3S -0.01083 0.00032 -0.01413 -0.00387 -0.00039 130 3PX 0.04875 -0.00234 0.01139 0.01214 -0.00262 131 3PY -0.02559 -0.00314 0.00000 -0.00338 0.00208 132 3PZ 0.03564 -0.00617 0.01436 0.00278 -0.00248 133 4XX 0.00348 0.00265 0.00071 0.00228 0.00022 134 4YY -0.00180 -0.00114 0.00036 -0.00045 -0.00023 135 4ZZ 0.00058 -0.00098 -0.00040 -0.00031 -0.00019 136 4XY 0.00105 0.00004 -0.00008 0.00123 -0.00025 137 4XZ 0.00107 0.00105 0.00060 -0.00041 -0.00019 138 4YZ -0.00412 -0.00065 -0.00207 -0.00165 0.00020 139 18 H 1S 0.02237 0.00207 0.00501 0.02001 -0.00202 140 2S 0.03025 0.00577 0.00909 0.02333 -0.00302 141 19 O 1S -0.02014 -0.00338 0.00810 -0.00135 0.00008 142 2S 0.04188 0.00596 -0.01231 0.00470 -0.00010 143 2PX -0.02138 -0.01149 0.02825 0.02005 -0.00062 144 2PY -0.11769 -0.01702 0.08223 0.00968 -0.00229 145 2PZ 0.01156 0.01060 -0.01988 0.00620 -0.00058 146 3S 0.07242 0.02063 -0.04690 -0.00839 -0.00343 147 3PX -0.01637 -0.00941 0.01801 0.01204 0.00018 148 3PY -0.08203 -0.01049 0.05837 0.00595 -0.00178 149 3PZ 0.00912 0.00857 -0.01588 0.00362 -0.00086 150 4XX 0.00036 -0.00044 0.00203 0.00131 -0.00012 151 4YY -0.00604 -0.00073 0.00421 0.00076 0.00007 152 4ZZ -0.00124 -0.00014 0.00144 -0.00032 0.00031 153 4XY -0.00039 -0.00123 -0.00119 0.00117 -0.00030 154 4XZ 0.00026 0.00069 -0.00001 -0.00027 -0.00002 155 4YZ -0.00085 0.00079 0.00136 0.00037 0.00006 156 20 C 1S 0.00768 -0.00446 -0.00850 0.00220 0.00015 157 2S -0.01100 0.00642 0.02018 -0.00014 0.00013 158 2PX -0.04655 0.01640 0.00779 -0.01245 0.00350 159 2PY 0.01773 0.03932 -0.02952 -0.01589 -0.00217 160 2PZ 0.02695 -0.02182 -0.00637 -0.00540 -0.00147 161 3S -0.00156 0.00454 0.02742 -0.00203 -0.00221 162 3PX -0.02005 0.00781 0.00699 -0.00532 0.00008 163 3PY 0.00522 0.01617 -0.00024 -0.00870 -0.00420 164 3PZ 0.01289 -0.00179 -0.00825 0.00003 -0.00242 165 4XX 0.00423 -0.00115 -0.00006 0.00422 -0.00029 166 4YY -0.00352 0.00586 -0.00242 -0.00247 -0.00054 167 4ZZ -0.00023 -0.00534 0.00123 -0.00124 0.00103 168 4XY 0.00173 0.00294 -0.00303 -0.00037 0.00005 169 4XZ 0.00224 0.00110 0.00026 -0.00018 -0.00063 170 4YZ 0.00074 -0.00002 0.00267 0.00120 -0.00099 171 21 H 1S 0.02395 -0.00369 0.00304 0.01475 -0.00282 172 2S 0.02165 0.00039 -0.00429 0.01618 -0.00396 173 22 H 1S 0.00497 -0.02038 0.00617 -0.00642 0.00245 174 2S -0.00232 -0.03009 0.00354 -0.00952 0.00636 175 23 O 1S 0.04088 -0.00224 -0.00714 0.00925 -0.00577 176 2S -0.10183 0.00931 0.01618 -0.02140 0.01419 177 2PX 0.08252 -0.03534 0.01873 0.05834 0.00478 178 2PY -0.07124 0.00685 0.04460 -0.01321 -0.01416 179 2PZ 0.00480 0.12154 -0.01475 0.01267 -0.03039 180 3S -0.16129 0.01970 0.00314 -0.03160 0.01453 181 3PX 0.03681 -0.01047 0.00992 0.02937 0.00083 182 3PY -0.04953 0.00783 0.02485 -0.01087 -0.01067 183 3PZ 0.01283 0.07474 -0.00978 0.00597 -0.02112 184 4XX 0.00852 0.00091 0.00283 0.00310 -0.00006 185 4YY 0.00239 -0.00130 -0.00201 0.00108 0.00075 186 4ZZ 0.00084 -0.00078 0.00156 -0.00275 -0.00058 187 4XY -0.00749 0.00182 0.00375 -0.00281 -0.00021 188 4XZ -0.00306 0.00156 -0.00058 0.00305 -0.00033 189 4YZ 0.00134 -0.00505 -0.00132 -0.00065 0.00091 26 27 28 29 30 26 4YY 0.00183 27 4ZZ -0.00037 0.00221 28 4XY 0.00002 0.00020 0.00129 29 4XZ 0.00032 -0.00026 0.00052 0.00187 30 4YZ 0.00026 -0.00055 -0.00019 -0.00018 0.00104 31 3 H 1S -0.00564 0.01571 0.00099 -0.00091 -0.01063 32 2S -0.00417 0.01608 0.00042 -0.00260 -0.00864 33 4 C 1S -0.00751 0.00234 0.00033 -0.00033 -0.00065 34 2S 0.01372 -0.00573 -0.00107 0.00077 0.00081 35 2PX -0.00025 0.00015 -0.00741 -0.00001 -0.00226 36 2PY 0.01283 -0.00878 0.00120 0.00123 -0.00044 37 2PZ 0.00000 -0.00105 -0.00198 0.00033 -0.01121 38 3S 0.01569 -0.00830 -0.00290 -0.00036 0.00347 39 3PX 0.00134 0.00040 -0.00266 -0.00007 -0.00039 40 3PY 0.00732 -0.00393 -0.00008 0.00007 0.00087 41 3PZ -0.00087 -0.00076 -0.00068 -0.00120 -0.00394 42 4XX -0.00040 0.00027 0.00013 0.00009 -0.00050 43 4YY 0.00004 -0.00030 -0.00001 0.00001 -0.00006 44 4ZZ -0.00030 0.00048 -0.00001 -0.00019 0.00052 45 4XY 0.00001 0.00001 0.00022 0.00049 0.00006 46 4XZ 0.00001 -0.00019 -0.00049 0.00008 -0.00004 47 4YZ 0.00006 -0.00051 0.00006 0.00004 0.00068 48 5 H 1S 0.00144 0.00008 0.00068 -0.00049 0.00763 49 2S -0.00243 0.00107 0.00133 -0.00147 0.00695 50 6 H 1S 0.00041 -0.00056 0.00177 0.00049 0.00090 51 2S 0.00134 -0.00181 0.00169 0.00162 0.00130 52 7 C 1S -0.00008 -0.00039 -0.00011 0.00041 -0.00004 53 2S 0.00016 0.00068 0.00030 -0.00083 0.00051 54 2PX 0.00038 -0.00089 -0.00045 -0.00047 -0.00030 55 2PY 0.00175 -0.00040 0.00058 -0.00101 -0.00080 56 2PZ 0.00114 -0.00082 -0.00040 0.00100 -0.00097 57 3S 0.00021 0.00135 0.00073 -0.00303 0.00134 58 3PX -0.00004 -0.00056 -0.00003 -0.00007 0.00017 59 3PY 0.00179 -0.00069 0.00055 -0.00053 -0.00055 60 3PZ 0.00120 -0.00027 -0.00061 0.00098 -0.00117 61 4XX 0.00003 -0.00003 0.00001 0.00007 0.00000 62 4YY 0.00001 -0.00002 0.00006 0.00006 0.00004 63 4ZZ -0.00002 -0.00005 -0.00010 -0.00004 -0.00008 64 4XY -0.00003 0.00003 0.00000 -0.00001 0.00002 65 4XZ 0.00005 -0.00007 -0.00016 -0.00005 -0.00019 66 4YZ 0.00008 -0.00025 0.00015 -0.00018 0.00011 67 8 H 1S -0.00034 0.00075 0.00023 0.00079 0.00046 68 2S -0.00055 0.00013 0.00052 0.00171 0.00083 69 9 H 1S 0.00016 -0.00005 -0.00091 0.00014 -0.00069 70 2S 0.00011 0.00001 -0.00142 0.00074 -0.00157 71 10 C 1S 0.00036 -0.00178 0.00018 -0.00068 0.00021 72 2S -0.00105 0.00299 -0.00057 0.00157 -0.00060 73 2PX 0.00056 -0.00149 0.00014 -0.00056 0.00067 74 2PY -0.00135 0.00182 -0.00097 0.00151 0.00011 75 2PZ 0.00310 -0.00939 0.00220 -0.00523 0.00060 76 3S -0.00392 0.00587 0.00044 0.00038 -0.00161 77 3PX 0.00051 -0.00011 -0.00018 -0.00013 -0.00006 78 3PY -0.00060 0.00040 -0.00049 0.00120 -0.00046 79 3PZ 0.00147 -0.00792 0.00130 -0.00015 0.00087 80 4XX 0.00006 -0.00023 -0.00003 -0.00024 -0.00001 81 4YY 0.00030 -0.00008 0.00010 -0.00015 0.00004 82 4ZZ -0.00025 0.00008 0.00004 0.00045 0.00005 83 4XY 0.00005 -0.00008 0.00002 -0.00003 0.00003 84 4XZ -0.00004 -0.00022 0.00019 0.00016 0.00020 85 4YZ -0.00012 -0.00024 -0.00006 -0.00014 -0.00005 86 11 H 1S -0.00026 0.00002 -0.00039 -0.00088 -0.00073 87 2S 0.00102 0.00133 -0.00136 -0.00281 -0.00084 88 12 H 1S 0.00016 -0.00272 0.00073 -0.00064 0.00068 89 2S 0.00020 -0.00312 0.00107 -0.00041 0.00129 90 13 C 1S -0.00014 -0.00015 -0.00003 0.00044 -0.00028 91 2S 0.00045 0.00029 0.00053 -0.00051 0.00055 92 2PX 0.00134 -0.00020 0.00069 0.00218 -0.00079 93 2PY 0.00159 -0.00044 0.00003 -0.00080 0.00062 94 2PZ 0.00180 0.00042 0.00188 0.00282 -0.00014 95 3S 0.00041 0.00043 0.00082 -0.00418 0.00111 96 3PX 0.00179 -0.00010 0.00030 0.00265 -0.00044 97 3PY 0.00105 -0.00091 -0.00037 -0.00156 0.00019 98 3PZ 0.00096 -0.00024 0.00141 0.00184 -0.00045 99 4XX 0.00002 0.00001 -0.00020 0.00004 -0.00019 100 4YY -0.00004 -0.00008 0.00006 -0.00002 0.00004 101 4ZZ -0.00003 0.00005 0.00007 0.00000 0.00006 102 4XY 0.00016 0.00020 0.00012 0.00013 0.00005 103 4XZ 0.00008 -0.00003 -0.00001 0.00004 0.00000 104 4YZ 0.00003 0.00006 -0.00014 0.00002 -0.00017 105 14 H 1S -0.00054 -0.00028 -0.00057 0.00001 -0.00075 106 2S -0.00109 -0.00088 -0.00132 -0.00066 -0.00118 107 15 C 1S 0.00106 0.00054 -0.00298 -0.00473 -0.00183 108 2S -0.00310 -0.00136 0.00535 0.00874 0.00328 109 2PX 0.00380 0.00075 -0.00620 -0.01161 -0.00347 110 2PY 0.01019 -0.00087 0.00490 -0.00543 0.00328 111 2PZ 0.00227 0.01064 -0.00476 -0.00047 -0.00086 112 3S -0.00383 -0.00984 0.00495 0.01340 0.00372 113 3PX 0.00108 0.00051 -0.00191 -0.00509 -0.00266 114 3PY 0.00386 0.00375 0.00288 -0.00449 0.00127 115 3PZ 0.00211 0.00530 -0.00308 -0.00153 0.00011 116 4XX -0.00043 -0.00010 -0.00026 -0.00048 0.00000 117 4YY 0.00088 -0.00038 0.00030 -0.00016 0.00026 118 4ZZ -0.00036 0.00067 -0.00016 0.00004 -0.00036 119 4XY 0.00017 -0.00027 0.00018 0.00038 0.00013 120 4XZ -0.00016 0.00015 0.00025 0.00046 -0.00011 121 4YZ 0.00006 -0.00048 0.00008 0.00004 0.00002 122 16 H 1S 0.00662 -0.00235 0.00498 -0.00026 0.00339 123 2S 0.00807 -0.00336 0.00239 -0.00171 0.00252 124 17 C 1S 0.00031 0.00044 0.00042 0.00116 -0.00004 125 2S -0.00124 -0.00170 -0.00099 -0.00240 -0.00011 126 2PX 0.00408 0.00468 0.00144 0.00351 0.00003 127 2PY -0.00166 -0.00074 -0.00104 -0.00099 -0.00097 128 2PZ 0.00115 0.00096 -0.00159 0.00030 -0.00226 129 3S -0.00059 0.00211 -0.00185 -0.00328 0.00043 130 3PX 0.00100 0.00034 0.00106 0.00253 -0.00067 131 3PY 0.00002 -0.00072 -0.00145 -0.00303 -0.00007 132 3PZ 0.00139 0.00166 -0.00085 0.00046 -0.00134 133 4XX -0.00022 -0.00017 0.00016 0.00045 0.00002 134 4YY 0.00029 0.00000 0.00010 -0.00019 0.00011 135 4ZZ -0.00004 0.00031 -0.00009 -0.00008 -0.00006 136 4XY -0.00007 0.00019 -0.00012 0.00001 -0.00002 137 4XZ 0.00014 -0.00013 0.00011 -0.00002 0.00000 138 4YZ 0.00000 -0.00004 -0.00010 -0.00023 0.00003 139 18 H 1S 0.00006 0.00127 0.00027 0.00117 0.00017 140 2S -0.00010 0.00192 0.00065 0.00279 0.00017 141 19 O 1S -0.00084 -0.00046 0.00009 -0.00015 0.00020 142 2S 0.00115 0.00109 -0.00022 0.00051 -0.00037 143 2PX 0.00151 0.00144 0.00661 0.00027 -0.00322 144 2PY 0.00260 0.00073 0.00335 0.00098 -0.00140 145 2PZ -0.00143 0.00197 -0.00188 -0.00268 0.00172 146 3S 0.00233 0.00317 -0.00181 0.00074 -0.00041 147 3PX 0.00024 0.00102 0.00402 0.00048 -0.00164 148 3PY 0.00178 0.00109 0.00182 0.00057 -0.00092 149 3PZ -0.00040 0.00150 -0.00049 -0.00164 0.00148 150 4XX 0.00016 0.00003 -0.00013 -0.00002 -0.00009 151 4YY -0.00009 0.00000 0.00046 -0.00005 -0.00017 152 4ZZ -0.00019 -0.00009 -0.00012 0.00015 0.00028 153 4XY 0.00051 -0.00024 0.00031 0.00001 -0.00014 154 4XZ -0.00022 0.00015 0.00003 -0.00005 -0.00022 155 4YZ -0.00024 0.00025 -0.00008 -0.00010 0.00002 156 20 C 1S 0.00103 -0.00126 -0.00199 -0.00025 0.00092 157 2S -0.00289 0.00283 0.00468 0.00015 -0.00220 158 2PX -0.00370 0.00312 0.00544 -0.00202 -0.00298 159 2PY -0.00182 0.00488 0.00848 0.00017 -0.00440 160 2PZ 0.00285 -0.00239 -0.00537 0.00170 0.00158 161 3S -0.00283 0.00378 0.00422 0.00202 -0.00217 162 3PX -0.00181 0.00263 0.00238 -0.00103 -0.00113 163 3PY 0.00077 0.00319 0.00289 0.00131 -0.00214 164 3PZ 0.00131 0.00090 -0.00185 -0.00210 0.00105 165 4XX -0.00009 0.00017 0.00001 -0.00091 0.00016 166 4YY 0.00027 0.00053 -0.00003 0.00003 0.00009 167 4ZZ -0.00007 -0.00096 -0.00019 0.00076 -0.00016 168 4XY -0.00042 0.00044 0.00022 -0.00083 -0.00004 169 4XZ 0.00023 0.00025 -0.00033 0.00024 0.00017 170 4YZ 0.00035 0.00043 -0.00045 -0.00031 0.00023 171 21 H 1S 0.00036 0.00079 -0.00053 -0.00162 0.00104 172 2S 0.00066 0.00210 -0.00107 -0.00432 0.00172 173 22 H 1S 0.00013 -0.00287 -0.00122 0.00299 -0.00058 174 2S 0.00052 -0.00682 -0.00213 0.00595 -0.00076 175 23 O 1S 0.00129 0.00202 0.00461 0.00427 -0.00215 176 2S -0.00292 -0.00407 -0.01038 -0.00959 0.00476 177 2PX -0.00996 0.00282 -0.01006 -0.02524 0.00648 178 2PY 0.01443 -0.00007 -0.01494 0.00694 0.00728 179 2PZ 0.00548 0.02386 0.00628 -0.01217 0.00158 180 3S 0.00137 -0.00699 -0.01560 -0.01056 0.00873 181 3PX -0.00611 0.00411 -0.00500 -0.01689 0.00349 182 3PY 0.01026 0.00056 -0.00884 0.00517 0.00418 183 3PZ 0.00363 0.01669 0.00261 -0.01008 0.00136 184 4XX -0.00040 0.00012 -0.00026 -0.00029 0.00022 185 4YY -0.00067 -0.00004 0.00110 -0.00014 -0.00054 186 4ZZ 0.00009 0.00052 0.00001 0.00042 -0.00035 187 4XY 0.00027 0.00021 0.00015 0.00112 -0.00015 188 4XZ 0.00022 0.00011 0.00023 0.00003 0.00025 189 4YZ 0.00004 -0.00101 -0.00023 0.00048 -0.00004 31 32 33 34 35 31 3 H 1S 0.22184 32 2S 0.17495 0.16283 33 4 C 1S 0.01005 0.01225 2.05238 34 2S -0.02228 -0.02251 -0.05880 0.32845 35 2PX 0.00850 0.00744 -0.01343 0.02703 0.33721 36 2PY -0.03212 -0.05656 -0.00314 0.00491 -0.03125 37 2PZ 0.01938 0.03288 0.00984 -0.01368 0.04076 38 3S -0.05143 -0.05068 -0.19346 0.28562 0.06022 39 3PX 0.00123 0.00782 -0.01797 0.03480 0.10401 40 3PY -0.01887 -0.02235 -0.01354 0.01286 -0.02813 41 3PZ 0.00386 0.00788 -0.00348 -0.01044 0.02463 42 4XX 0.00232 0.00410 -0.01362 -0.00741 -0.01031 43 4YY 0.00144 -0.00243 -0.01456 -0.00626 0.00260 44 4ZZ 0.00008 0.00107 -0.01654 -0.00116 0.00178 45 4XY -0.00068 -0.00133 0.00058 -0.00106 -0.00932 46 4XZ -0.00049 -0.00147 -0.00013 -0.00002 0.01842 47 4YZ -0.00763 -0.00695 -0.00209 0.00430 0.00059 48 5 H 1S -0.02315 -0.02292 -0.05851 0.11574 -0.00451 49 2S -0.02292 -0.01927 -0.01276 0.02892 -0.02123 50 6 H 1S -0.00622 -0.01246 0.00803 -0.01790 -0.02713 51 2S -0.01823 -0.02490 0.01086 -0.02004 -0.04118 52 7 C 1S -0.00103 -0.00250 -0.00252 0.00448 0.00659 53 2S 0.00055 0.00183 0.00418 -0.01311 -0.01391 54 2PX -0.00092 0.00307 -0.00564 0.01409 0.01376 55 2PY 0.00127 0.00294 -0.00049 0.00285 0.00060 56 2PZ -0.00031 -0.00208 -0.00707 0.02463 0.03288 57 3S 0.00605 0.01343 0.00448 -0.01032 -0.02583 58 3PX -0.00232 -0.00220 -0.00604 0.00660 0.00752 59 3PY 0.00204 -0.00021 -0.00022 0.00457 0.00469 60 3PZ 0.00205 0.00176 -0.00566 0.01454 0.02604 61 4XX -0.00011 -0.00042 -0.00053 0.00085 0.00027 62 4YY -0.00025 -0.00023 0.00025 -0.00103 -0.00194 63 4ZZ 0.00013 0.00016 -0.00113 0.00133 0.00396 64 4XY 0.00016 -0.00018 0.00004 -0.00040 0.00010 65 4XZ 0.00018 0.00096 -0.00155 0.00369 0.00561 66 4YZ -0.00108 -0.00207 0.00003 -0.00064 -0.00163 67 8 H 1S 0.00034 -0.00301 0.00428 -0.00924 -0.01012 68 2S -0.00344 -0.01101 0.00442 -0.01126 -0.01083 69 9 H 1S 0.00209 0.00613 -0.00664 0.01694 0.02581 70 2S 0.00483 0.00877 -0.00816 0.02483 0.04248 71 10 C 1S -0.00604 -0.00814 -0.00254 0.00511 0.00529 72 2S 0.01227 0.02021 0.00516 -0.00791 -0.00884 73 2PX -0.00312 -0.01075 0.00064 -0.00110 -0.00326 74 2PY 0.00863 0.01126 -0.00226 0.00498 0.01221 75 2PZ -0.03154 -0.06317 -0.00841 0.01279 0.01226 76 3S 0.03359 0.04504 0.01212 -0.02538 -0.03596 77 3PX 0.00593 0.00119 0.00064 0.00236 -0.00085 78 3PY 0.00716 0.00785 0.00022 0.00149 0.00804 79 3PZ -0.03760 -0.05671 -0.00436 0.00708 0.01061 80 4XX -0.00052 -0.00156 -0.00040 0.00088 0.00102 81 4YY -0.00001 -0.00003 -0.00006 0.00013 -0.00019 82 4ZZ -0.00062 -0.00030 0.00030 -0.00025 0.00009 83 4XY -0.00025 -0.00062 0.00003 -0.00029 -0.00067 84 4XZ -0.00241 -0.00308 0.00011 -0.00049 -0.00029 85 4YZ -0.00090 -0.00170 -0.00002 -0.00056 -0.00052 86 11 H 1S 0.00340 0.00251 -0.00174 0.00375 0.00616 87 2S 0.01380 0.01340 -0.00603 0.01279 0.01316 88 12 H 1S -0.01086 -0.02316 -0.00019 -0.00114 -0.00095 89 2S -0.01936 -0.03267 -0.00166 -0.00020 0.00232 90 13 C 1S -0.00016 0.00076 -0.00392 0.00751 0.00801 91 2S 0.00007 -0.00152 0.00657 -0.01603 -0.02325 92 2PX -0.00104 -0.01463 -0.01416 0.03444 0.02212 93 2PY -0.00174 -0.00842 -0.00338 0.00884 0.00400 94 2PZ 0.00277 -0.02330 -0.00130 0.00307 -0.01171 95 3S 0.00702 0.00375 0.01390 -0.02868 -0.01713 96 3PX -0.00302 -0.01069 -0.01498 0.03186 0.01618 97 3PY -0.00240 -0.00493 -0.00639 0.01123 0.02648 98 3PZ 0.00219 -0.01816 -0.00338 0.00870 0.00480 99 4XX 0.00078 0.00116 -0.00162 0.00330 0.00826 100 4YY -0.00054 -0.00083 0.00022 -0.00083 -0.00306 101 4ZZ 0.00009 0.00017 -0.00023 -0.00033 -0.00303 102 4XY 0.00067 0.00035 0.00002 -0.00018 0.00041 103 4XZ -0.00002 -0.00014 -0.00049 0.00157 0.00165 104 4YZ 0.00092 0.00034 -0.00119 0.00256 0.00365 105 14 H 1S -0.00009 0.00166 -0.00395 0.00909 0.01280 106 2S -0.00030 0.00127 -0.00581 0.01274 0.02986 107 15 C 1S 0.01135 0.01649 -0.00238 0.00640 0.00199 108 2S -0.02359 -0.02755 0.00631 -0.01146 -0.00994 109 2PX 0.02778 0.05157 -0.00740 0.02171 0.00635 110 2PY 0.00188 0.00205 -0.01000 0.01952 0.00660 111 2PZ 0.03539 0.07632 -0.00175 0.01103 0.00418 112 3S -0.07305 -0.08659 0.00231 -0.01533 0.00754 113 3PX 0.02040 0.02620 -0.00347 0.01150 0.01144 114 3PY 0.02073 0.02717 -0.00225 0.00949 -0.01434 115 3PZ 0.01842 0.03750 -0.00298 0.00837 0.00808 116 4XX 0.00004 -0.00147 -0.00021 0.00012 -0.00008 117 4YY -0.00317 -0.00284 -0.00124 0.00282 0.00096 118 4ZZ 0.00628 0.00663 0.00096 -0.00190 -0.00180 119 4XY -0.00255 -0.00326 -0.00086 0.00139 0.00102 120 4XZ 0.00376 0.00045 -0.00014 0.00012 0.00105 121 4YZ -0.00160 -0.00314 -0.00058 0.00089 0.00069 122 16 H 1S -0.01629 -0.01795 -0.00686 0.01345 0.00353 123 2S -0.01948 -0.02112 -0.00969 0.01909 0.01126 124 17 C 1S 0.00207 0.00134 -0.00168 0.00267 0.00576 125 2S -0.00664 -0.00537 0.00294 -0.00444 -0.01037 126 2PX 0.01538 0.01006 -0.01059 0.02341 0.03006 127 2PY -0.00152 0.00862 -0.00237 0.00465 0.01241 128 2PZ 0.01475 -0.00282 -0.01214 0.03134 0.03324 129 3S 0.00526 0.01677 0.00539 -0.00632 -0.04539 130 3PX 0.00453 -0.00796 -0.00568 0.01242 0.03231 131 3PY -0.00153 0.00318 -0.00374 0.00581 0.01740 132 3PZ 0.01347 0.00183 -0.01052 0.02568 0.02687 133 4XX -0.00133 -0.00192 -0.00013 0.00010 0.00109 134 4YY -0.00024 -0.00024 -0.00005 0.00029 -0.00027 135 4ZZ 0.00179 0.00247 -0.00009 0.00029 -0.00005 136 4XY 0.00041 0.00143 0.00035 -0.00105 -0.00055 137 4XZ 0.00013 -0.00097 -0.00029 0.00037 0.00065 138 4YZ -0.00001 0.00124 0.00006 -0.00002 0.00012 139 18 H 1S -0.00005 0.00583 0.00002 -0.00045 0.00341 140 2S 0.00175 0.00720 0.00159 -0.00395 -0.00168 141 19 O 1S -0.00256 -0.00306 0.00372 -0.00591 0.03096 142 2S 0.00643 0.00768 -0.00729 0.00825 -0.07066 143 2PX 0.01344 0.03095 -0.05746 0.11570 -0.26687 144 2PY 0.01109 0.03154 -0.02218 0.04223 -0.09399 145 2PZ -0.00172 0.00538 0.02145 -0.04808 0.11998 146 3S 0.01878 0.02030 0.02129 -0.02776 -0.05849 147 3PX 0.00890 0.02060 -0.02506 0.05613 -0.15652 148 3PY 0.01046 0.02583 -0.01653 0.03283 -0.07330 149 3PZ -0.00066 0.00379 0.00811 -0.02055 0.05227 150 4XX 0.00053 0.00098 -0.00579 0.00927 -0.00138 151 4YY 0.00028 0.00120 -0.00081 -0.00013 -0.00381 152 4ZZ -0.00111 -0.00211 0.00001 -0.00176 0.00226 153 4XY -0.00111 -0.00032 -0.00430 0.00814 -0.01290 154 4XZ 0.00115 0.00139 0.00352 -0.00560 0.00421 155 4YZ 0.00068 0.00120 0.00152 -0.00298 0.00544 156 20 C 1S -0.00579 -0.00715 -0.00308 0.00579 -0.00779 157 2S 0.01550 0.01916 0.00555 -0.01478 0.01914 158 2PX 0.01447 0.02193 0.01138 -0.02844 0.03166 159 2PY 0.02634 0.02990 -0.00176 0.00516 -0.04271 160 2PZ -0.01194 -0.02581 -0.00674 0.01580 -0.02352 161 3S 0.02596 0.02595 0.00985 -0.01173 0.02931 162 3PX 0.01227 0.01710 0.00953 -0.01603 0.01375 163 3PY 0.02370 0.02549 -0.00159 0.00392 -0.03520 164 3PZ 0.00102 0.00148 -0.00497 0.00885 -0.02019 165 4XX -0.00040 0.00124 -0.00197 0.00431 -0.00992 166 4YY 0.00121 0.00231 0.00179 -0.00405 0.01064 167 4ZZ -0.00252 -0.00530 -0.00059 0.00117 -0.00320 168 4XY 0.00084 0.00150 0.00084 -0.00159 0.00407 169 4XZ 0.00092 0.00062 -0.00016 0.00000 0.00330 170 4YZ 0.00187 0.00271 0.00003 0.00011 0.00026 171 21 H 1S 0.00145 0.00548 -0.00611 0.01419 -0.02788 172 2S 0.00298 0.01251 -0.00598 0.01423 -0.04132 173 22 H 1S -0.00900 -0.02135 -0.00120 0.00289 -0.00766 174 2S -0.02503 -0.04432 -0.00057 0.00182 -0.00229 175 23 O 1S 0.01256 0.01245 -0.00109 0.00490 -0.00674 176 2S -0.02757 -0.02642 0.00446 -0.01210 0.01839 177 2PX 0.00101 0.00795 0.00594 -0.01463 -0.01307 178 2PY -0.00831 -0.00471 -0.02071 0.04596 -0.02911 179 2PZ 0.06436 0.11852 -0.00188 0.00380 0.00477 180 3S -0.06159 -0.05256 -0.00359 -0.01122 0.03155 181 3PX 0.01120 0.02160 0.00420 -0.01289 -0.00879 182 3PY -0.00314 0.00143 -0.01474 0.03571 -0.01943 183 3PZ 0.05341 0.08787 -0.00218 0.00383 0.00489 184 4XX 0.00138 -0.00017 0.00008 0.00025 -0.00068 185 4YY -0.00007 0.00023 0.00135 -0.00162 0.00108 186 4ZZ 0.00561 0.00502 0.00042 0.00019 0.00083 187 4XY 0.00167 0.00189 0.00056 -0.00100 0.00125 188 4XZ -0.00447 -0.00191 -0.00009 0.00010 0.00046 189 4YZ -0.00261 -0.00483 -0.00049 0.00127 -0.00148 36 37 38 39 40 36 2PY 0.40986 37 2PZ 0.02466 0.41110 38 3S 0.03587 -0.02066 0.33641 39 3PX -0.01625 0.01503 0.04178 0.05442 40 3PY 0.16582 0.00734 0.03832 -0.00725 0.08234 41 3PZ 0.00926 0.15444 0.00505 0.00824 0.00221 42 4XX -0.00903 0.01752 -0.01155 -0.00480 -0.00249 43 4YY 0.01858 -0.00146 -0.00364 -0.00080 0.00501 44 4ZZ -0.01231 -0.01764 0.00298 0.00271 -0.00380 45 4XY -0.00079 0.00046 -0.00350 -0.00293 -0.00074 46 4XZ 0.00060 -0.00040 0.00314 0.00182 -0.00068 47 4YZ -0.00181 -0.01358 0.00597 0.00007 -0.00035 48 5 H 1S -0.10814 -0.25302 0.11083 0.01345 -0.03586 49 2S -0.09428 -0.21712 0.03416 0.00623 -0.03078 50 6 H 1S 0.02593 -0.00712 -0.04485 -0.02038 0.00085 51 2S 0.05931 -0.01713 -0.04572 -0.02158 0.01064 52 7 C 1S -0.00022 0.00917 0.00941 0.00457 -0.00157 53 2S 0.00382 -0.02287 -0.00791 -0.01120 0.00727 54 2PX -0.00829 0.01351 0.03810 0.02610 -0.01738 55 2PY 0.00485 0.00694 -0.00496 -0.00610 0.00227 56 2PZ -0.00020 0.03366 0.00343 0.03777 -0.02398 57 3S -0.01596 -0.04223 0.00633 -0.00982 0.01165 58 3PX -0.00785 -0.00418 0.01685 0.01165 -0.01117 59 3PY 0.00630 0.01278 0.00970 0.00145 0.00520 60 3PZ 0.01041 0.04168 -0.00181 0.01279 -0.00758 61 4XX 0.00025 0.00051 0.00051 0.00131 -0.00066 62 4YY 0.00151 -0.00195 -0.00251 -0.00087 0.00023 63 4ZZ -0.00164 0.00335 0.00234 0.00060 0.00002 64 4XY -0.00071 -0.00013 -0.00153 -0.00096 0.00049 65 4XZ -0.00219 0.00700 0.00449 0.00332 -0.00174 66 4YZ 0.00060 -0.00119 0.00120 -0.00162 0.00109 67 8 H 1S 0.00513 -0.01594 -0.02614 -0.00813 0.00541 68 2S 0.00660 -0.03031 -0.02700 -0.00169 0.00164 69 9 H 1S -0.01011 0.02336 0.02456 0.02909 -0.01827 70 2S -0.01536 0.04583 0.03224 0.03527 -0.02214 71 10 C 1S 0.00294 0.00464 0.01061 0.00088 0.00138 72 2S -0.00333 -0.00797 -0.02802 -0.00071 -0.00296 73 2PX 0.00437 -0.00133 -0.01370 -0.00977 0.01170 74 2PY -0.00712 0.00988 0.00772 0.01480 -0.00238 75 2PZ 0.01374 0.01074 0.07535 0.00179 0.01712 76 3S -0.02519 -0.02211 -0.06839 -0.00767 -0.01690 77 3PX -0.00024 0.00396 -0.00219 -0.00457 0.00526 78 3PY -0.00448 0.01030 0.00424 0.00924 0.00242 79 3PZ 0.01296 0.00345 0.03902 0.00106 0.00939 80 4XX 0.00032 0.00080 0.00332 0.00055 0.00029 81 4YY 0.00199 -0.00049 0.00113 -0.00048 0.00169 82 4ZZ -0.00154 0.00025 -0.00232 0.00021 -0.00147 83 4XY 0.00138 -0.00049 -0.00141 -0.00122 0.00141 84 4XZ 0.00025 -0.00004 -0.00085 -0.00041 0.00061 85 4YZ -0.00022 -0.00076 0.00095 -0.00097 0.00042 86 11 H 1S -0.00397 0.00451 0.02355 0.00890 -0.00535 87 2S -0.00026 0.01178 0.04132 0.00861 -0.00208 88 12 H 1S 0.00249 -0.00088 0.00606 -0.00432 0.00988 89 2S 0.00193 -0.00233 0.01201 -0.00620 0.00848 90 13 C 1S -0.00324 0.00350 0.01321 0.00762 -0.00249 91 2S 0.00752 -0.00504 -0.02471 -0.00710 0.00772 92 2PX -0.01292 0.01519 0.07866 -0.00376 -0.02094 93 2PY -0.00277 0.00366 0.00590 -0.00155 -0.00353 94 2PZ 0.00086 -0.01803 0.03273 -0.01715 -0.01166 95 3S 0.01149 -0.02250 -0.01083 0.00032 0.01413 96 3PX -0.00895 0.01669 0.04874 -0.00234 -0.01139 97 3PY -0.00558 0.00822 0.02559 0.00314 0.00000 98 3PZ -0.00851 -0.00700 0.03564 -0.00617 -0.01436 99 4XX -0.00204 0.00487 0.00348 0.00265 -0.00071 100 4YY 0.00071 -0.00058 -0.00180 -0.00114 -0.00036 101 4ZZ 0.00006 -0.00230 0.00058 -0.00098 0.00040 102 4XY 0.00017 -0.00035 -0.00105 -0.00004 -0.00008 103 4XZ -0.00004 -0.00001 0.00107 0.00105 -0.00060 104 4YZ -0.00251 0.00257 0.00412 0.00065 -0.00207 105 14 H 1S -0.00778 0.01444 0.02238 0.00207 -0.00501 106 2S -0.01540 0.01844 0.03025 0.00577 -0.00910 107 15 C 1S 0.01027 0.00353 -0.00412 0.00008 0.00453 108 2S -0.02746 -0.01014 -0.02630 -0.00475 -0.01911 109 2PX 0.03211 0.01751 0.02821 0.00217 0.02202 110 2PY 0.03839 0.00662 0.08008 0.00338 0.04771 111 2PZ 0.02274 0.00638 -0.03244 0.00960 0.00645 112 3S -0.04314 -0.01993 -0.01390 -0.00920 -0.02659 113 3PX 0.02548 0.02759 0.00703 0.00133 0.00967 114 3PY 0.01141 -0.00951 0.02115 0.00218 0.01495 115 3PZ 0.03356 0.00084 -0.00869 0.00907 0.01358 116 4XX -0.00321 -0.00018 0.00126 -0.00056 -0.00268 117 4YY 0.00725 0.00077 0.00599 0.00016 0.00467 118 4ZZ -0.00215 -0.00130 -0.00530 0.00045 -0.00092 119 4XY 0.00615 0.00030 0.00177 0.00035 0.00220 120 4XZ -0.00108 0.00023 0.00006 -0.00038 -0.00102 121 4YZ 0.00369 0.00034 0.00194 0.00038 0.00146 122 16 H 1S 0.03466 0.00251 0.04888 -0.00005 0.03218 123 2S 0.06570 0.01302 0.05777 0.00044 0.04612 124 17 C 1S 0.00357 0.00137 0.00681 0.00140 0.00273 125 2S -0.00849 -0.00048 -0.01184 -0.00554 -0.00758 126 2PX 0.00865 0.01259 0.04292 0.00596 -0.00095 127 2PY -0.00673 0.00453 0.01454 0.00609 -0.00160 128 2PZ -0.02061 0.02027 0.05523 -0.00386 -0.02972 129 3S -0.00589 -0.01964 -0.02638 -0.00509 -0.00605 130 3PX -0.00066 0.01502 0.02535 0.00169 -0.00843 131 3PY -0.00084 0.00315 0.02311 0.00530 0.00402 132 3PZ -0.01612 0.01502 0.04374 0.00085 -0.02019 133 4XX -0.00105 -0.00026 0.00001 0.00043 -0.00103 134 4YY 0.00149 0.00030 0.00145 -0.00008 0.00143 135 4ZZ -0.00034 -0.00003 -0.00047 0.00006 -0.00020 136 4XY 0.00112 -0.00045 -0.00361 0.00050 0.00084 137 4XZ 0.00099 -0.00002 0.00168 0.00015 0.00073 138 4YZ 0.00099 0.00067 -0.00118 0.00057 0.00109 139 18 H 1S 0.00194 -0.00056 -0.00245 0.00348 0.00176 140 2S 0.00158 -0.00360 -0.01179 0.00327 0.00187 141 19 O 1S 0.00578 -0.01779 0.04088 -0.00224 0.00714 142 2S -0.02102 0.04079 -0.10183 0.00931 -0.01617 143 2PX -0.09651 0.13534 0.08252 -0.03533 -0.01873 144 2PY -0.00894 0.04002 0.07124 -0.00686 0.04460 145 2PZ 0.03155 -0.04784 0.00479 0.12154 0.01475 146 3S 0.02857 0.04289 -0.16129 0.01970 -0.00313 147 3PX -0.05819 0.06444 0.03680 -0.01047 -0.00993 148 3PY -0.01960 0.03487 0.04953 -0.00783 0.02484 149 3PZ 0.01856 -0.04088 0.01283 0.07475 0.00978 150 4XX -0.00753 0.00679 0.00852 0.00091 -0.00283 151 4YY 0.00023 0.00152 0.00239 -0.00130 0.00201 152 4ZZ -0.00341 -0.00895 0.00084 -0.00078 -0.00156 153 4XY 0.00509 0.00709 0.00749 -0.00182 0.00375 154 4XZ 0.00181 0.00532 -0.00306 0.00156 0.00058 155 4YZ -0.00332 -0.00093 -0.00134 0.00505 -0.00132 156 20 C 1S 0.01124 0.00495 0.00768 -0.00446 0.00850 157 2S -0.03451 -0.01146 -0.01100 0.00642 -0.02018 158 2PX -0.02057 -0.02107 -0.04655 0.01640 -0.00779 159 2PY -0.02458 0.03247 -0.01773 -0.03932 -0.02952 160 2PZ 0.02115 0.00366 0.02695 -0.02183 0.00637 161 3S -0.05252 -0.02241 -0.00156 0.00454 -0.02742 162 3PX -0.01915 -0.01509 -0.02005 0.00781 -0.00699 163 3PY 0.00001 0.03100 -0.00522 -0.01617 -0.00024 164 3PZ 0.01797 -0.00173 0.01289 -0.00179 0.00825 165 4XX -0.00070 0.00605 0.00423 -0.00115 0.00006 166 4YY 0.00488 -0.00511 -0.00352 0.00586 0.00242 167 4ZZ -0.00150 0.00139 -0.00023 -0.00534 -0.00123 168 4XY -0.00165 -0.00177 -0.00173 -0.00294 -0.00303 169 4XZ -0.00041 -0.00146 0.00224 0.00110 -0.00026 170 4YZ 0.00278 0.00054 -0.00074 0.00002 0.00267 171 21 H 1S -0.00572 0.01478 0.02395 -0.00369 -0.00304 172 2S 0.00387 0.01466 0.02165 0.00040 0.00429 173 22 H 1S -0.00309 0.00233 0.00497 -0.02038 -0.00617 174 2S 0.00425 0.01226 -0.00231 -0.03009 -0.00355 175 23 O 1S -0.00008 0.00556 -0.02014 -0.00338 -0.00810 176 2S -0.01143 -0.01028 0.04188 0.00596 0.01231 177 2PX -0.04714 -0.00159 -0.02138 -0.01149 -0.02825 178 2PY 0.06994 0.01298 0.11769 0.01702 0.08222 179 2PZ 0.03138 -0.00903 0.01157 0.01062 0.01988 180 3S 0.03249 -0.04351 0.07242 0.02062 0.04690 181 3PX -0.03330 -0.00526 -0.01637 -0.00941 -0.01801 182 3PY 0.05641 0.01162 0.08204 0.01049 0.05837 183 3PZ 0.02556 -0.00850 0.00912 0.00858 0.01588 184 4XX -0.00328 0.00118 0.00036 -0.00044 -0.00203 185 4YY -0.00365 0.00068 -0.00604 -0.00073 -0.00421 186 4ZZ -0.00328 0.00167 -0.00124 -0.00014 -0.00144 187 4XY -0.00618 -0.00048 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 41 42 43 44 45 41 3PZ 0.06708 42 4XX 0.00392 0.00336 43 4YY 0.00023 -0.00092 0.00183 44 4ZZ -0.00499 -0.00137 -0.00037 0.00221 45 4XY -0.00064 0.00041 -0.00002 -0.00020 0.00129 46 4XZ 0.00023 -0.00032 0.00032 -0.00026 -0.00052 47 4YZ -0.00459 -0.00052 -0.00026 0.00055 -0.00019 48 5 H 1S -0.09139 -0.01300 -0.00564 0.01571 -0.00099 49 2S -0.07238 -0.01183 -0.00417 0.01608 -0.00042 50 6 H 1S -0.00886 -0.00091 0.00662 -0.00235 -0.00498 51 2S -0.01394 -0.00252 0.00807 -0.00336 -0.00239 52 7 C 1S 0.00822 0.00029 0.00036 -0.00178 -0.00018 53 2S -0.00764 -0.00099 -0.00105 0.00299 0.00057 54 2PX 0.01312 0.00000 0.00056 -0.00149 -0.00014 55 2PY 0.00356 0.00016 0.00135 -0.00182 -0.00097 56 2PZ 0.00079 0.00319 0.00310 -0.00939 -0.00220 57 3S -0.01092 -0.00147 -0.00392 0.00587 -0.00044 58 3PX 0.00196 -0.00071 0.00051 -0.00011 0.00018 59 3PY 0.00668 -0.00059 0.00060 -0.00040 -0.00049 60 3PZ 0.00530 0.00499 0.00147 -0.00792 -0.00130 61 4XX -0.00027 0.00007 0.00006 -0.00023 0.00003 62 4YY -0.00102 -0.00012 0.00030 -0.00008 -0.00010 63 4ZZ 0.00158 0.00018 -0.00025 0.00008 -0.00004 64 4XY -0.00041 0.00000 -0.00005 0.00008 0.00002 65 4XZ 0.00322 -0.00005 -0.00004 -0.00022 -0.00019 66 4YZ 0.00033 -0.00018 0.00012 0.00024 -0.00006 67 8 H 1S -0.01468 0.00060 -0.00026 0.00002 0.00039 68 2S -0.01868 -0.00179 0.00102 0.00133 0.00136 69 9 H 1S 0.00908 0.00087 0.00016 -0.00272 -0.00073 70 2S 0.01869 0.00057 0.00020 -0.00312 -0.00107 71 10 C 1S 0.00266 -0.00001 -0.00008 -0.00039 0.00011 72 2S -0.00991 0.00018 0.00016 0.00068 -0.00030 73 2PX -0.00499 0.00051 0.00038 -0.00089 0.00045 74 2PY -0.00088 0.00120 -0.00175 0.00040 0.00058 75 2PZ 0.02154 -0.00062 0.00114 -0.00082 0.00040 76 3S -0.01556 0.00086 0.00021 0.00135 -0.00073 77 3PX -0.00104 0.00049 -0.00004 -0.00056 0.00003 78 3PY 0.00143 0.00086 -0.00179 0.00069 0.00055 79 3PZ 0.00964 -0.00143 0.00120 -0.00027 0.00061 80 4XX 0.00093 -0.00002 0.00003 -0.00003 -0.00001 81 4YY -0.00013 -0.00003 0.00001 -0.00002 -0.00006 82 4ZZ -0.00034 0.00008 -0.00002 -0.00005 0.00010 83 4XY -0.00060 0.00001 0.00003 -0.00003 0.00000 84 4XZ -0.00001 0.00003 0.00005 -0.00007 0.00016 85 4YZ 0.00055 -0.00008 -0.00008 0.00025 0.00015 86 11 H 1S 0.00660 -0.00014 -0.00034 0.00075 -0.00023 87 2S 0.01110 0.00026 -0.00055 0.00013 -0.00052 88 12 H 1S 0.00036 0.00034 0.00016 -0.00005 0.00091 89 2S 0.00201 0.00020 0.00011 0.00001 0.00142 90 13 C 1S 0.00184 -0.00216 0.00031 0.00044 -0.00042 91 2S -0.00857 0.00451 -0.00124 -0.00170 0.00099 92 2PX 0.02976 -0.01137 0.00408 0.00468 -0.00144 93 2PY -0.01152 -0.00446 0.00166 0.00074 -0.00104 94 2PZ -0.00690 -0.00005 0.00115 0.00096 0.00159 95 3S -0.00387 -0.00039 -0.00059 0.00211 0.00185 96 3PX 0.01214 -0.00262 0.00100 0.00034 -0.00106 97 3PY 0.00338 -0.00208 -0.00002 0.00072 -0.00145 98 3PZ 0.00278 -0.00248 0.00139 0.00166 0.00085 99 4XX 0.00228 0.00022 -0.00022 -0.00017 -0.00016 100 4YY -0.00045 -0.00023 0.00029 0.00000 -0.00010 101 4ZZ -0.00031 -0.00019 -0.00004 0.00031 0.00009 102 4XY -0.00123 0.00025 0.00007 -0.00019 -0.00012 103 4XZ -0.00041 -0.00019 0.00014 -0.00013 -0.00011 104 4YZ 0.00165 -0.00020 0.00000 0.00004 -0.00010 105 14 H 1S 0.02001 -0.00202 0.00006 0.00127 -0.00027 106 2S 0.02333 -0.00302 -0.00010 0.00192 -0.00065 107 15 C 1S -0.00269 -0.00029 -0.00040 -0.00016 -0.00091 108 2S -0.00686 0.00023 0.00039 0.00041 0.00179 109 2PX 0.00805 -0.00063 -0.00089 0.00006 -0.00519 110 2PY 0.00448 -0.00026 -0.00089 -0.00015 -0.00369 111 2PZ -0.01931 0.00036 -0.00093 -0.00068 -0.00338 112 3S -0.00878 -0.00081 0.00016 0.00103 0.00207 113 3PX 0.01256 -0.00061 0.00088 -0.00113 -0.00235 114 3PY -0.00272 -0.00042 -0.00021 0.00050 -0.00197 115 3PZ -0.00975 -0.00082 0.00074 -0.00085 -0.00145 116 4XX 0.00127 -0.00011 0.00014 0.00007 -0.00002 117 4YY 0.00007 -0.00020 0.00014 -0.00018 -0.00020 118 4ZZ -0.00120 0.00017 -0.00013 0.00012 0.00004 119 4XY 0.00043 -0.00021 0.00034 -0.00022 0.00014 120 4XZ 0.00014 -0.00004 0.00020 -0.00007 0.00016 121 4YZ 0.00046 -0.00011 0.00021 -0.00018 0.00013 122 16 H 1S 0.00061 -0.00084 0.00041 -0.00056 -0.00177 123 2S 0.00379 -0.00114 0.00134 -0.00181 -0.00169 124 17 C 1S 0.00395 0.00021 -0.00014 -0.00015 0.00003 125 2S -0.00339 -0.00060 0.00045 0.00029 -0.00053 126 2PX 0.00373 -0.00207 0.00134 -0.00020 -0.00069 127 2PY 0.01616 0.00186 -0.00159 0.00044 0.00003 128 2PZ 0.01276 -0.00286 0.00180 0.00042 -0.00188 129 3S -0.01419 0.00019 0.00041 0.00043 -0.00082 130 3PX 0.00784 -0.00234 0.00179 -0.00010 -0.00030 131 3PY 0.00979 -0.00010 -0.00105 0.00091 -0.00037 132 3PZ 0.00859 -0.00128 0.00096 -0.00024 -0.00141 133 4XX 0.00051 0.00000 0.00002 0.00001 0.00020 134 4YY -0.00016 0.00009 -0.00004 -0.00008 -0.00006 135 4ZZ 0.00003 -0.00002 -0.00003 0.00005 -0.00008 136 4XY -0.00131 0.00042 -0.00016 -0.00020 0.00012 137 4XZ 0.00020 -0.00009 0.00008 -0.00003 0.00001 138 4YZ 0.00013 0.00000 -0.00003 -0.00006 -0.00014 139 18 H 1S -0.00069 0.00116 -0.00054 -0.00028 0.00057 140 2S -0.00465 0.00263 -0.00109 -0.00088 0.00132 141 19 O 1S 0.00926 -0.00577 0.00129 0.00202 -0.00461 142 2S -0.02140 0.01418 -0.00292 -0.00407 0.01038 143 2PX 0.05834 0.00478 -0.00995 0.00283 0.01006 144 2PY 0.01322 0.01416 -0.01443 0.00007 -0.01494 145 2PZ 0.01267 -0.03039 0.00548 0.02386 -0.00628 146 3S -0.03160 0.01453 0.00138 -0.00699 0.01560 147 3PX 0.02937 0.00083 -0.00611 0.00411 0.00500 148 3PY 0.01088 0.01067 -0.01026 -0.00056 -0.00883 149 3PZ 0.00596 -0.02112 0.00363 0.01669 -0.00262 150 4XX 0.00310 -0.00006 -0.00040 0.00012 0.00026 151 4YY 0.00108 0.00075 -0.00067 -0.00004 -0.00110 152 4ZZ -0.00275 -0.00058 0.00009 0.00052 -0.00001 153 4XY 0.00281 0.00021 -0.00027 -0.00021 0.00015 154 4XZ 0.00305 -0.00033 0.00022 0.00011 -0.00023 155 4YZ 0.00065 -0.00091 -0.00004 0.00101 -0.00023 156 20 C 1S 0.00220 0.00015 0.00103 -0.00126 0.00199 157 2S -0.00014 0.00013 -0.00289 0.00283 -0.00468 158 2PX -0.01246 0.00350 -0.00370 0.00312 -0.00544 159 2PY 0.01589 0.00217 0.00182 -0.00488 0.00848 160 2PZ -0.00539 -0.00148 0.00285 -0.00239 0.00537 161 3S -0.00203 -0.00221 -0.00283 0.00378 -0.00422 162 3PX -0.00533 0.00008 -0.00181 0.00263 -0.00238 163 3PY 0.00870 0.00420 -0.00077 -0.00319 0.00289 164 3PZ 0.00003 -0.00242 0.00131 0.00090 0.00185 165 4XX 0.00422 -0.00029 -0.00009 0.00017 -0.00001 166 4YY -0.00247 -0.00054 0.00027 0.00053 0.00003 167 4ZZ -0.00124 0.00103 -0.00007 -0.00096 0.00019 168 4XY 0.00037 -0.00005 0.00042 -0.00044 0.00022 169 4XZ -0.00018 -0.00063 0.00023 0.00025 0.00033 170 4YZ -0.00120 0.00099 -0.00035 -0.00043 -0.00045 171 21 H 1S 0.01475 -0.00282 0.00036 0.00079 0.00053 172 2S 0.01618 -0.00396 0.00066 0.00210 0.00107 173 22 H 1S -0.00642 0.00245 0.00013 -0.00287 0.00122 174 2S -0.00952 0.00636 0.00052 -0.00682 0.00213 175 23 O 1S -0.00135 0.00008 -0.00084 -0.00046 -0.00009 176 2S 0.00470 -0.00010 0.00115 0.00109 0.00022 177 2PX 0.02004 -0.00062 0.00151 0.00144 -0.00661 178 2PY -0.00967 0.00229 -0.00260 -0.00073 0.00335 179 2PZ 0.00619 -0.00058 -0.00143 0.00197 0.00188 180 3S -0.00839 -0.00343 0.00233 0.00317 0.00181 181 3PX 0.01204 0.00018 0.00024 0.00102 -0.00402 182 3PY -0.00594 0.00178 -0.00178 -0.00109 0.00182 183 3PZ 0.00362 -0.00086 -0.00040 0.00150 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 46 47 48 49 50 46 4XZ 0.00187 47 4YZ 0.00018 0.00104 48 5 H 1S -0.00091 0.01062 0.22184 49 2S -0.00260 0.00864 0.17495 0.16283 50 6 H 1S -0.00026 -0.00339 -0.01630 -0.01795 0.21819 51 2S -0.00171 -0.00252 -0.01948 -0.02112 0.17494 52 7 C 1S -0.00068 -0.00021 -0.00604 -0.00814 0.00909 53 2S 0.00157 0.00060 0.01227 0.02021 -0.01899 54 2PX -0.00056 -0.00067 -0.00312 -0.01075 -0.00247 55 2PY -0.00151 0.00011 -0.00863 -0.01125 0.02699 56 2PZ -0.00523 -0.00060 -0.03154 -0.06317 0.02324 57 3S 0.00038 0.00161 0.03359 0.04504 -0.05104 58 3PX -0.00013 0.00006 0.00593 0.00119 -0.00104 59 3PY -0.00120 -0.00046 -0.00716 -0.00784 0.00613 60 3PZ -0.00015 -0.00087 -0.03760 -0.05671 0.01939 61 4XX -0.00024 0.00001 -0.00052 -0.00156 -0.00157 62 4YY -0.00015 -0.00004 -0.00001 -0.00003 0.00623 63 4ZZ 0.00045 -0.00005 -0.00062 -0.00030 -0.00179 64 4XY 0.00003 0.00003 0.00025 0.00062 -0.00042 65 4XZ 0.00016 -0.00020 -0.00241 -0.00308 -0.00017 66 4YZ 0.00014 -0.00005 0.00090 0.00170 0.00551 67 8 H 1S -0.00088 0.00073 0.00340 0.00250 -0.01156 68 2S -0.00281 0.00084 0.01380 0.01340 -0.00962 69 9 H 1S -0.00064 -0.00068 -0.01086 -0.02316 -0.01311 70 2S -0.00041 -0.00129 -0.01936 -0.03267 -0.01254 71 10 C 1S 0.00041 0.00004 -0.00103 -0.00250 -0.00704 72 2S -0.00083 -0.00051 0.00055 0.00183 0.01404 73 2PX -0.00047 0.00030 -0.00092 0.00307 0.00053 74 2PY 0.00101 -0.00080 -0.00127 -0.00294 -0.03513 75 2PZ 0.00100 0.00097 -0.00031 -0.00208 -0.00453 76 3S -0.00303 -0.00134 0.00605 0.01343 0.04543 77 3PX -0.00007 -0.00017 -0.00232 -0.00220 0.00092 78 3PY 0.00053 -0.00055 -0.00204 0.00021 -0.03582 79 3PZ 0.00098 0.00117 0.00205 0.00176 -0.00186 80 4XX 0.00007 0.00000 -0.00011 -0.00042 -0.00063 81 4YY 0.00006 -0.00004 -0.00025 -0.00023 -0.00006 82 4ZZ -0.00004 0.00008 0.00013 0.00016 -0.00017 83 4XY 0.00001 0.00002 -0.00016 0.00018 0.00023 84 4XZ -0.00005 0.00019 0.00018 0.00096 0.00003 85 4YZ 0.00018 0.00011 0.00108 0.00207 -0.00184 86 11 H 1S 0.00079 -0.00046 0.00034 -0.00301 -0.00652 87 2S 0.00171 -0.00083 -0.00344 -0.01101 -0.01109 88 12 H 1S 0.00014 0.00069 0.00209 0.00613 -0.00589 89 2S 0.00074 0.00157 0.00483 0.00877 -0.01208 90 13 C 1S 0.00116 0.00004 0.00207 0.00134 0.00890 91 2S -0.00240 0.00011 -0.00664 -0.00536 -0.01774 92 2PX 0.00351 -0.00003 0.01538 0.01006 0.01759 93 2PY 0.00099 -0.00097 0.00152 -0.00862 0.03276 94 2PZ 0.00030 0.00226 0.01475 -0.00282 -0.01020 95 3S -0.00328 -0.00043 0.00526 0.01676 -0.06392 96 3PX 0.00253 0.00067 0.00453 -0.00796 0.01713 97 3PY 0.00303 -0.00007 0.00153 -0.00318 -0.00175 98 3PZ 0.00046 0.00134 0.01347 0.00183 -0.00985 99 4XX 0.00045 -0.00002 -0.00133 -0.00192 -0.00300 100 4YY -0.00019 -0.00011 -0.00024 -0.00024 0.00670 101 4ZZ -0.00008 0.00006 0.00179 0.00247 -0.00057 102 4XY -0.00001 -0.00002 -0.00041 -0.00143 0.00499 103 4XZ -0.00002 0.00000 0.00013 -0.00097 0.00188 104 4YZ 0.00023 0.00003 0.00001 -0.00124 -0.00258 105 14 H 1S 0.00117 -0.00017 -0.00005 0.00583 -0.02042 106 2S 0.00279 -0.00017 0.00175 0.00720 -0.02513 107 15 C 1S 0.00020 -0.00101 -0.00372 -0.00583 -0.00260 108 2S -0.00108 0.00190 0.01040 0.01237 0.00916 109 2PX 0.00088 -0.00521 -0.01865 -0.02703 -0.00055 110 2PY 0.00075 -0.00246 -0.00922 -0.01838 -0.00785 111 2PZ -0.00019 -0.00303 -0.01492 -0.02504 0.00095 112 3S 0.00209 0.00391 0.02114 0.02086 -0.00022 113 3PX 0.00072 -0.00295 -0.02171 -0.02243 -0.00107 114 3PY -0.00216 -0.00154 0.00347 -0.00042 0.01398 115 3PZ -0.00011 -0.00177 -0.01052 -0.01569 0.00188 116 4XX 0.00002 0.00020 0.00128 0.00122 0.00036 117 4YY 0.00010 -0.00008 -0.00131 -0.00220 0.00021 118 4ZZ -0.00022 -0.00023 0.00023 0.00092 0.00029 119 4XY 0.00008 0.00017 -0.00084 -0.00058 0.00010 120 4XZ 0.00005 0.00009 0.00026 -0.00003 -0.00003 121 4YZ 0.00005 0.00005 -0.00059 -0.00056 -0.00014 122 16 H 1S 0.00049 -0.00090 -0.00622 -0.01246 0.00069 123 2S 0.00162 -0.00130 -0.01824 -0.02491 -0.00193 124 17 C 1S 0.00044 0.00028 -0.00016 0.00076 -0.00794 125 2S -0.00051 -0.00055 0.00007 -0.00152 0.01690 126 2PX 0.00218 0.00079 -0.00104 -0.01463 -0.00172 127 2PY 0.00080 0.00062 0.00174 0.00842 -0.02937 128 2PZ 0.00282 0.00014 0.00277 -0.02330 0.00057 129 3S -0.00418 -0.00111 0.00703 0.00376 0.05753 130 3PX 0.00265 0.00044 -0.00302 -0.01070 -0.00349 131 3PY 0.00156 0.00019 0.00240 0.00493 -0.03075 132 3PZ 0.00184 0.00045 0.00219 -0.01816 0.00152 133 4XX 0.00004 0.00019 0.00078 0.00116 -0.00071 134 4YY -0.00002 -0.00004 -0.00054 -0.00083 -0.00103 135 4ZZ 0.00000 -0.00006 0.00009 0.00017 -0.00037 136 4XY -0.00013 0.00005 -0.00067 -0.00035 -0.00167 137 4XZ 0.00004 0.00000 -0.00002 -0.00014 0.00023 138 4YZ -0.00002 -0.00017 -0.00092 -0.00034 0.00093 139 18 H 1S 0.00001 0.00075 -0.00009 0.00166 -0.00964 140 2S -0.00067 0.00118 -0.00029 0.00127 -0.01680 141 19 O 1S 0.00427 0.00215 0.01256 0.01245 0.00171 142 2S -0.00959 -0.00477 -0.02757 -0.02642 -0.00395 143 2PX -0.02524 -0.00649 0.00101 0.00796 -0.01257 144 2PY -0.00694 0.00728 0.00831 0.00470 0.00546 145 2PZ -0.01217 -0.00158 0.06436 0.11853 -0.00302 146 3S -0.01056 -0.00873 -0.06159 -0.05255 -0.00380 147 3PX -0.01689 -0.00349 0.01120 0.02161 -0.00974 148 3PY -0.00517 0.00418 0.00314 -0.00143 0.00420 149 3PZ -0.01008 -0.00136 0.05341 0.08788 -0.00007 150 4XX -0.00029 -0.00022 0.00138 -0.00017 -0.00110 151 4YY -0.00014 0.00054 -0.00007 0.00023 0.00128 152 4ZZ 0.00042 0.00035 0.00561 0.00502 -0.00011 153 4XY -0.00112 -0.00015 -0.00167 -0.00189 0.00011 154 4XZ 0.00003 -0.00025 -0.00447 -0.00190 0.00006 155 4YZ -0.00048 -0.00004 0.00261 0.00483 -0.00090 156 20 C 1S -0.00025 -0.00092 -0.00579 -0.00715 0.00073 157 2S 0.00015 0.00220 0.01550 0.01916 -0.00276 158 2PX -0.00202 0.00298 0.01447 0.02193 -0.00011 159 2PY -0.00017 -0.00440 -0.02634 -0.02990 -0.00447 160 2PZ 0.00170 -0.00158 -0.01194 -0.02581 0.00364 161 3S 0.00202 0.00217 0.02596 0.02595 -0.00574 162 3PX -0.00103 0.00113 0.01227 0.01710 -0.00090 163 3PY -0.00131 -0.00214 -0.02370 -0.02548 0.00105 164 3PZ -0.00210 -0.00105 0.00102 0.00148 0.00169 165 4XX -0.00091 -0.00016 -0.00040 0.00124 -0.00050 166 4YY 0.00003 -0.00009 0.00121 0.00231 0.00032 167 4ZZ 0.00076 0.00016 -0.00252 -0.00530 0.00020 168 4XY 0.00083 -0.00004 -0.00084 -0.00150 -0.00019 169 4XZ 0.00024 -0.00017 0.00092 0.00062 -0.00032 170 4YZ 0.00031 0.00023 -0.00187 -0.00271 0.00055 171 21 H 1S -0.00162 -0.00104 0.00145 0.00548 -0.00241 172 2S -0.00432 -0.00172 0.00298 0.01252 -0.00154 173 22 H 1S 0.00299 0.00058 -0.00900 -0.02135 0.00142 174 2S 0.00594 0.00076 -0.02503 -0.04432 0.00336 175 23 O 1S -0.00015 -0.00020 -0.00256 -0.00306 0.00023 176 2S 0.00052 0.00037 0.00643 0.00768 -0.00182 177 2PX 0.00027 0.00322 0.01344 0.03095 -0.00875 178 2PY -0.00098 -0.00140 -0.01108 -0.03154 0.01135 179 2PZ -0.00268 -0.00172 -0.00172 0.00538 0.00543 180 3S 0.00074 0.00041 0.01878 0.02030 -0.00102 181 3PX 0.00048 0.00164 0.00890 0.02059 -0.00743 182 3PY -0.00057 -0.00092 -0.01046 -0.02583 0.01042 183 3PZ -0.00164 -0.00148 -0.00066 0.00379 0.00472 184 4XX -0.00002 0.00009 0.00053 0.00098 -0.00054 185 4YY -0.00005 0.00017 0.00028 0.00120 -0.00042 186 4ZZ 0.00015 -0.00028 -0.00111 -0.00211 -0.00047 187 4XY -0.00001 -0.00014 0.00111 0.00032 -0.00061 188 4XZ -0.00005 0.00022 0.00115 0.00139 0.00011 189 4YZ 0.00010 0.00002 -0.00068 -0.00120 0.00042 51 52 53 54 55 51 2S 0.16159 52 7 C 1S 0.00932 2.05154 53 2S -0.01884 -0.05380 0.30601 54 2PX -0.00454 0.00053 0.00078 0.41276 55 2PY 0.05316 0.00223 -0.00188 0.00173 0.38130 56 2PZ 0.04899 -0.00316 0.00328 0.00173 -0.00898 57 3S -0.04957 -0.18745 0.28606 -0.00723 0.00475 58 3PX -0.00111 0.00179 -0.00203 0.18595 0.00109 59 3PY 0.01690 -0.00057 -0.00364 -0.00086 0.17520 60 3PZ 0.02845 0.00137 0.00354 -0.00241 -0.00507 61 4XX -0.00084 -0.01814 0.00083 -0.00301 -0.01098 62 4YY 0.00688 -0.01548 -0.00521 0.00013 0.01559 63 4ZZ -0.00434 -0.01597 -0.00412 0.00293 -0.00820 64 4XY -0.00031 -0.00009 0.00008 -0.01564 -0.00040 65 4XZ -0.00005 -0.00031 0.00081 0.01918 -0.00008 66 4YZ 0.00303 0.00174 -0.00350 -0.00024 0.00149 67 8 H 1S -0.00804 -0.05362 0.10274 -0.22736 -0.09235 68 2S -0.00362 -0.00534 0.01864 -0.19537 -0.07467 69 9 H 1S -0.01041 -0.05379 0.10515 0.21285 -0.08997 70 2S -0.00952 -0.00797 0.02498 0.18939 -0.07453 71 10 C 1S -0.00832 0.01065 -0.02006 -0.00120 -0.06231 72 2S 0.01802 -0.02006 0.03137 0.00256 0.12701 73 2PX 0.00081 -0.00120 0.00256 0.00004 -0.00100 74 2PY -0.05862 0.06231 -0.12701 0.00101 -0.31593 75 2PZ -0.02083 0.00423 -0.00789 -0.00478 0.00510 76 3S 0.04394 0.00322 0.01290 0.00779 0.12945 77 3PX 0.00111 -0.00004 0.00044 -0.00240 -0.00091 78 3PY -0.04596 0.01352 -0.03982 0.00040 -0.14926 79 3PZ -0.00677 0.00384 -0.00889 -0.00253 0.00394 80 4XX -0.00190 0.00233 -0.00541 -0.00023 -0.00731 81 4YY 0.00051 -0.00690 0.01191 0.00027 0.00849 82 4ZZ 0.00002 0.00200 -0.00471 -0.00005 -0.00824 83 4XY 0.00030 -0.00008 0.00020 -0.01157 0.00019 84 4XZ -0.00004 -0.00016 0.00034 -0.00027 0.00014 85 4YZ -0.00262 0.00032 -0.00028 -0.00023 0.00024 86 11 H 1S -0.01580 0.00908 -0.02193 0.01958 -0.02899 87 2S -0.02033 0.01100 -0.02277 0.03713 -0.05132 88 12 H 1S -0.01547 0.00759 -0.01870 -0.01962 -0.02873 89 2S -0.02102 0.00901 -0.01931 -0.03850 -0.05198 90 13 C 1S 0.00911 -0.00286 0.00451 0.00719 -0.00107 91 2S -0.01736 0.00491 -0.01372 -0.01974 0.00356 92 2PX 0.02912 -0.00394 0.01096 0.01276 -0.00154 93 2PY 0.05998 -0.00194 0.00488 0.00917 0.00199 94 2PZ -0.01689 0.01042 -0.02665 -0.01297 0.00267 95 3S -0.05682 0.00839 -0.00539 -0.02893 -0.00562 96 3PX 0.01818 -0.00318 -0.00001 0.01281 0.00754 97 3PY 0.00305 -0.00113 0.00898 0.02071 0.00154 98 3PZ -0.01093 0.01127 -0.02178 -0.01342 0.00294 99 4XX -0.00465 -0.00015 -0.00052 -0.00066 -0.00058 100 4YY 0.00698 0.00034 -0.00114 -0.00128 0.00073 101 4ZZ -0.00099 -0.00141 0.00253 0.00289 -0.00080 102 4XY 0.00307 0.00071 -0.00161 -0.00094 0.00169 103 4XZ 0.00313 0.00061 -0.00154 -0.00039 0.00115 104 4YZ -0.00152 0.00069 -0.00117 -0.00093 0.00115 105 14 H 1S -0.02128 -0.00260 0.00725 0.00100 -0.00568 106 2S -0.02619 -0.00310 0.01099 0.01247 -0.01170 107 15 C 1S -0.00319 -0.00213 0.00465 -0.00006 0.00872 108 2S 0.01547 0.00469 -0.01036 -0.00039 -0.02521 109 2PX -0.00351 -0.00148 0.00354 -0.00076 0.00269 110 2PY -0.02259 -0.00943 0.01853 0.00050 0.03599 111 2PZ 0.00717 0.00506 -0.01621 0.00011 -0.03447 112 3S 0.01088 0.00531 -0.00622 0.00389 -0.02350 113 3PX -0.00228 -0.00032 -0.00056 -0.01604 0.00447 114 3PY 0.00501 -0.00550 0.00892 -0.00072 0.01229 115 3PZ 0.00617 0.00372 -0.00950 -0.00429 -0.03368 116 4XX -0.00030 0.00062 -0.00137 -0.00078 -0.00214 117 4YY 0.00092 -0.00136 0.00286 0.00007 0.00709 118 4ZZ -0.00033 0.00006 -0.00053 0.00065 -0.00337 119 4XY 0.00029 -0.00011 0.00034 -0.00006 0.00060 120 4XZ -0.00005 0.00029 -0.00067 -0.00101 0.00031 121 4YZ -0.00013 0.00116 -0.00208 0.00003 -0.00762 122 16 H 1S -0.00193 -0.00704 0.01404 0.00053 0.03513 123 2S -0.00005 -0.00832 0.01802 0.00081 0.05862 124 17 C 1S -0.01070 -0.00191 0.00368 0.00113 0.00363 125 2S 0.02254 0.00372 -0.00597 -0.00319 -0.00781 126 2PX -0.01004 0.00216 -0.00781 -0.00813 0.01989 127 2PY -0.05364 -0.00181 0.00423 0.00456 -0.00818 128 2PZ 0.00616 0.01473 -0.03305 -0.02088 0.00039 129 3S 0.05641 0.00367 -0.01587 -0.00202 -0.01740 130 3PX -0.00412 0.00351 -0.00533 -0.01182 0.01509 131 3PY -0.03882 -0.00167 0.00777 0.01017 -0.00490 132 3PZ 0.00255 0.01063 -0.02544 -0.01574 0.00274 133 4XX -0.00118 0.00014 -0.00021 -0.00002 -0.00142 134 4YY -0.00095 -0.00015 0.00033 -0.00053 0.00132 135 4ZZ -0.00067 -0.00040 0.00070 0.00075 0.00016 136 4XY -0.00210 -0.00001 -0.00031 -0.00049 -0.00034 137 4XZ 0.00028 -0.00006 0.00022 -0.00027 0.00073 138 4YZ 0.00125 -0.00026 0.00086 0.00047 -0.00114 139 18 H 1S -0.02043 -0.00050 0.00019 -0.00053 0.00082 140 2S -0.02606 0.00037 -0.00330 -0.00452 -0.00098 141 19 O 1S -0.00532 -0.00081 0.00140 -0.00324 -0.00141 142 2S 0.01031 0.00236 -0.00289 0.00727 0.00427 143 2PX -0.01449 0.00478 -0.01640 0.01337 0.00542 144 2PY -0.02173 -0.00076 -0.00279 -0.00522 -0.00520 145 2PZ -0.00420 0.00316 -0.01367 0.02169 0.00598 146 3S 0.02418 0.00081 -0.00737 0.01566 0.00270 147 3PX -0.01041 0.00184 -0.01120 0.00755 0.00185 148 3PY -0.01408 -0.00014 -0.00355 0.00121 -0.00367 149 3PZ 0.00059 0.00137 -0.00830 0.01355 0.00504 150 4XX -0.00164 0.00034 -0.00064 0.00069 0.00068 151 4YY -0.00067 0.00021 -0.00014 0.00033 0.00041 152 4ZZ -0.00030 -0.00008 0.00099 -0.00103 -0.00009 153 4XY 0.00039 0.00015 -0.00074 0.00038 0.00052 154 4XZ -0.00028 -0.00016 0.00003 -0.00121 -0.00018 155 4YZ -0.00125 0.00019 -0.00071 0.00138 0.00037 156 20 C 1S 0.00353 -0.00064 0.00116 -0.00365 0.00058 157 2S -0.01131 0.00102 -0.00333 0.00929 -0.00137 158 2PX -0.00830 0.00114 -0.00361 0.00723 -0.00247 159 2PY 0.00241 0.00043 0.00061 -0.00353 0.00084 160 2PZ 0.01294 0.00373 -0.00581 0.01948 0.00420 161 3S -0.01507 0.00328 -0.00301 0.01421 -0.00399 162 3PX -0.00509 -0.00010 0.00186 -0.00647 0.00253 163 3PY 0.00195 0.00148 -0.00201 0.00329 0.00147 164 3PZ 0.00515 0.00235 -0.00368 0.01752 0.00411 165 4XX -0.00103 -0.00040 0.00010 -0.00094 0.00068 166 4YY 0.00102 -0.00015 0.00022 -0.00034 0.00006 167 4ZZ 0.00058 0.00019 -0.00016 0.00053 -0.00030 168 4XY -0.00010 -0.00011 0.00062 -0.00003 -0.00012 169 4XZ 0.00005 -0.00014 0.00016 -0.00065 0.00008 170 4YZ -0.00021 -0.00022 0.00050 -0.00040 -0.00012 171 21 H 1S -0.00353 -0.00120 0.00158 -0.00481 0.00151 172 2S -0.00168 -0.00199 0.00328 -0.01078 0.00552 173 22 H 1S 0.00404 0.00271 -0.00427 0.00925 -0.00113 174 2S 0.00884 0.00032 -0.00009 -0.00784 -0.00092 175 23 O 1S -0.00077 0.00050 -0.00106 -0.00045 0.00007 176 2S -0.00013 -0.00045 0.00165 0.00026 0.00151 177 2PX -0.02469 -0.00323 0.00573 0.00132 -0.00213 178 2PY 0.01730 0.00001 0.00013 -0.00393 0.00488 179 2PZ -0.00036 -0.00297 0.00626 -0.00735 0.00101 180 3S 0.00655 -0.00525 0.00947 0.00527 -0.00707 181 3PX -0.01886 -0.00337 0.00717 0.00247 -0.00426 182 3PY 0.01470 0.00097 -0.00042 -0.00453 0.00433 183 3PZ -0.00033 -0.00312 0.00530 -0.00678 0.00244 184 4XX -0.00078 0.00037 -0.00011 -0.00076 0.00031 185 4YY -0.00098 0.00025 -0.00027 0.00010 0.00063 186 4ZZ -0.00064 0.00034 -0.00018 -0.00018 0.00072 187 4XY -0.00065 0.00008 -0.00012 -0.00019 -0.00016 188 4XZ 0.00008 0.00001 0.00004 -0.00022 -0.00024 189 4YZ 0.00094 0.00017 -0.00013 -0.00002 -0.00010 56 57 58 59 60 56 2PZ 0.38501 57 3S -0.03192 0.30554 58 3PX -0.00060 -0.00641 0.08490 59 3PY -0.00427 0.00287 0.00021 0.08708 60 3PZ 0.18467 -0.01986 -0.00271 -0.00460 0.09965 61 4XX 0.01519 0.00074 -0.00139 -0.00469 0.00708 62 4YY -0.00009 -0.00444 0.00009 0.00628 -0.00038 63 4ZZ -0.01088 -0.00219 0.00130 -0.00327 -0.00452 64 4XY -0.00017 0.00055 -0.00708 -0.00008 -0.00001 65 4XZ 0.00271 0.00067 0.00841 -0.00039 0.00132 66 4YZ -0.01114 -0.00290 0.00002 0.00109 -0.00560 67 8 H 1S 0.10876 0.09101 -0.10334 -0.04146 0.05389 68 2S 0.09645 0.00721 -0.08625 -0.02894 0.04085 69 9 H 1S 0.13582 0.08382 0.09415 -0.04359 0.06521 70 2S 0.12247 0.00630 0.08408 -0.03492 0.05817 71 10 C 1S 0.00422 0.00323 -0.00004 -0.01352 0.00384 72 2S -0.00788 0.01290 0.00044 0.03983 -0.00889 73 2PX -0.00478 0.00779 -0.00240 -0.00039 -0.00252 74 2PY -0.00513 -0.12945 0.00091 -0.14926 -0.00395 75 2PZ 0.01504 -0.00820 -0.00032 0.01850 -0.00368 76 3S -0.00819 -0.00339 0.00256 0.03489 -0.01120 77 3PX -0.00032 0.00256 -0.00241 -0.00017 0.00082 78 3PY -0.01851 -0.03489 0.00017 -0.06863 -0.01070 79 3PZ -0.00368 -0.01120 0.00082 0.01069 -0.00839 80 4XX 0.00085 -0.00602 -0.00001 -0.00307 -0.00005 81 4YY 0.00021 0.01302 0.00002 0.00467 0.00039 82 4ZZ 0.00152 -0.00545 -0.00007 -0.00445 0.00108 83 4XY -0.00041 0.00073 -0.00534 0.00016 -0.00008 84 4XZ -0.00080 0.00078 -0.00008 0.00001 -0.00052 85 4YZ -0.01042 -0.00034 -0.00003 -0.00012 -0.00538 86 11 H 1S -0.00456 -0.03357 0.01021 -0.01686 -0.00680 87 2S -0.00344 -0.03142 0.01687 -0.02324 -0.00100 88 12 H 1S -0.01318 -0.02322 -0.00924 -0.01580 -0.01221 89 2S -0.01489 -0.02112 -0.01704 -0.02205 -0.01042 90 13 C 1S -0.00927 0.01127 0.00673 -0.00114 -0.00894 91 2S 0.02515 -0.01691 -0.00961 0.00664 0.01631 92 2PX -0.03431 0.00807 0.00504 -0.00257 -0.03118 93 2PY -0.00677 -0.00016 0.01306 0.00009 0.00306 94 2PZ 0.01257 -0.06511 0.00290 0.02277 0.01015 95 3S 0.00290 0.01165 -0.01327 0.01025 -0.00815 96 3PX -0.00237 -0.01143 0.00630 0.00392 -0.00007 97 3PY -0.03506 0.01491 0.01216 0.00265 -0.01372 98 3PZ 0.01455 -0.04493 -0.00041 0.01611 0.00451 99 4XX 0.00024 -0.00042 -0.00070 -0.00007 0.00068 100 4YY 0.00250 -0.00226 -0.00046 -0.00015 0.00108 101 4ZZ -0.00639 0.00336 0.00130 -0.00044 -0.00365 102 4XY 0.00387 -0.00309 0.00006 0.00167 0.00265 103 4XZ 0.00691 -0.00193 0.00002 0.00031 0.00331 104 4YZ 0.00302 -0.00231 -0.00043 0.00077 0.00139 105 14 H 1S -0.01910 0.01575 -0.00584 -0.00704 -0.01688 106 2S -0.04000 0.01982 0.00005 -0.01062 -0.02654 107 15 C 1S -0.00357 -0.00316 -0.00014 0.00489 0.00048 108 2S 0.01853 -0.01531 -0.00095 -0.01712 0.01076 109 2PX -0.00311 0.01059 -0.00808 0.00121 -0.00097 110 2PY -0.00997 0.07190 0.00132 0.04884 -0.00727 111 2PZ 0.02011 -0.01789 -0.00099 -0.02825 0.01770 112 3S -0.01351 -0.01041 0.00356 -0.01282 -0.00764 113 3PX 0.00113 0.00190 -0.01089 0.00239 0.00082 114 3PY 0.02858 0.02970 -0.00078 0.01602 0.01102 115 3PZ 0.02332 -0.01136 -0.00297 -0.02068 0.01620 116 4XX 0.00283 -0.00294 -0.00017 -0.00097 0.00097 117 4YY -0.00089 0.00531 0.00016 0.00516 -0.00009 118 4ZZ -0.00030 -0.00075 0.00007 -0.00311 -0.00063 119 4XY -0.00023 0.00012 0.00001 0.00032 -0.00009 120 4XZ 0.00133 -0.00147 -0.00016 0.00067 0.00072 121 4YZ 0.00135 -0.00257 0.00003 -0.00327 0.00068 122 16 H 1S -0.00452 0.04543 0.00092 0.03582 -0.00186 123 2S -0.02083 0.04394 0.00111 0.04596 -0.00676 124 17 C 1S -0.00519 0.00679 -0.00107 0.00238 -0.00344 125 2S 0.00797 -0.01569 -0.00030 -0.00678 0.00583 126 2PX 0.01741 -0.01125 0.00198 0.02262 0.00896 127 2PY -0.01305 0.01141 -0.00527 -0.00458 -0.01291 128 2PZ 0.05453 -0.07430 -0.00606 0.01043 0.03048 129 3S 0.05674 -0.03267 -0.00128 -0.01654 0.02780 130 3PX 0.00183 -0.01322 -0.00143 0.01529 0.00122 131 3PY -0.02801 0.01649 0.00203 -0.00002 -0.01597 132 3PZ 0.05488 -0.05266 -0.00448 0.00960 0.03002 133 4XX 0.00026 -0.00091 -0.00014 -0.00101 -0.00012 134 4YY 0.00036 0.00145 -0.00009 0.00154 0.00037 135 4ZZ -0.00095 0.00117 0.00018 -0.00024 -0.00058 136 4XY 0.00106 -0.00030 -0.00010 -0.00036 0.00103 137 4XZ -0.00001 0.00059 0.00004 0.00089 -0.00013 138 4YZ -0.00028 0.00251 -0.00025 -0.00138 -0.00017 139 18 H 1S -0.00092 0.00353 -0.00005 0.00209 -0.00133 140 2S 0.01011 -0.00191 -0.00192 0.00098 0.00537 141 19 O 1S -0.00342 0.00971 -0.00213 -0.00154 -0.00242 142 2S 0.00369 -0.01962 0.00505 0.00342 0.00452 143 2PX 0.01499 0.00135 0.00325 0.01696 -0.02304 144 2PY 0.00420 0.03636 -0.01463 -0.00681 0.01199 145 2PZ -0.00501 0.00327 0.01380 0.03240 -0.06826 146 3S 0.03214 -0.03687 0.00947 0.00214 0.01993 147 3PX 0.01573 0.00372 0.00200 0.01119 -0.01717 148 3PY 0.00977 0.02137 -0.00794 -0.00534 0.01244 149 3PZ -0.00633 0.00365 0.00936 0.02288 -0.05037 150 4XX 0.00005 -0.00052 0.00032 0.00076 -0.00045 151 4YY -0.00077 0.00197 -0.00048 -0.00020 0.00040 152 4ZZ -0.00314 0.00101 -0.00013 -0.00011 -0.00202 153 4XY 0.00116 0.00013 -0.00021 0.00086 -0.00019 154 4XZ 0.00013 0.00013 -0.00067 0.00041 -0.00048 155 4YZ -0.00027 -0.00009 0.00076 0.00133 -0.00262 156 20 C 1S 0.00151 0.00170 -0.00193 -0.00077 0.00096 157 2S -0.00371 0.00157 0.00337 0.00099 -0.00470 158 2PX -0.00523 0.00307 0.00262 -0.00071 -0.00589 159 2PY 0.00545 -0.01255 0.00063 -0.00262 0.00778 160 2PZ -0.00575 -0.02455 0.00958 0.00623 0.00036 161 3S -0.00877 0.00278 0.00661 -0.00136 -0.00685 162 3PX -0.00191 0.00637 -0.00291 0.00144 -0.00426 163 3PY 0.00475 -0.00633 0.00017 -0.00115 0.00868 164 3PZ -0.00655 -0.00634 0.00768 0.00492 -0.00731 165 4XX 0.00045 0.00189 -0.00058 0.00054 -0.00109 166 4YY -0.00026 -0.00039 -0.00013 0.00026 -0.00071 167 4ZZ -0.00039 -0.00168 0.00036 -0.00062 0.00194 168 4XY -0.00032 -0.00030 0.00023 -0.00115 0.00124 169 4XZ -0.00009 -0.00070 -0.00018 0.00028 -0.00028 170 4YZ -0.00008 0.00091 -0.00073 -0.00106 0.00235 171 21 H 1S 0.00278 0.00667 -0.00259 0.00143 -0.00268 172 2S 0.00282 0.01125 -0.00550 0.00422 -0.00708 173 22 H 1S -0.00208 -0.01646 0.00455 0.00082 0.00558 174 2S 0.00569 -0.01820 -0.00275 -0.00195 0.01799 175 23 O 1S 0.00155 -0.00237 0.00065 -0.00037 0.00203 176 2S -0.00181 0.00621 -0.00232 0.00187 -0.00469 177 2PX -0.00836 0.02780 0.00097 -0.00897 -0.00512 178 2PY 0.00491 -0.00445 -0.01060 0.00445 0.01502 179 2PZ 0.00100 0.00667 -0.00942 -0.00997 0.01360 180 3S -0.02017 0.01570 -0.00197 -0.00167 -0.01648 181 3PX -0.01229 0.02332 0.00046 -0.00916 -0.00467 182 3PY 0.00614 -0.00467 -0.00837 0.00267 0.01312 183 3PZ 0.00043 0.00769 -0.00725 -0.00574 0.00908 184 4XX 0.00054 -0.00028 -0.00015 0.00008 0.00016 185 4YY 0.00053 0.00030 0.00043 0.00036 -0.00033 186 4ZZ 0.00035 -0.00069 -0.00014 0.00037 0.00081 187 4XY 0.00024 -0.00041 -0.00019 0.00025 0.00015 188 4XZ -0.00001 0.00000 -0.00011 -0.00040 0.00011 189 4YZ 0.00015 -0.00011 0.00018 0.00027 -0.00020 61 62 63 64 65 61 4XX 0.00112 62 4YY -0.00039 0.00123 63 4ZZ -0.00008 -0.00030 0.00093 64 4XY 0.00012 -0.00003 -0.00010 0.00093 65 4XZ -0.00008 0.00002 0.00008 -0.00071 0.00129 66 4YZ -0.00052 0.00023 0.00035 0.00001 -0.00011 67 8 H 1S 0.00914 -0.00542 -0.00381 0.00923 -0.01025 68 2S 0.00779 -0.00373 -0.00295 0.00850 -0.01026 69 9 H 1S 0.00670 -0.00521 -0.00128 -0.00846 0.01175 70 2S 0.00550 -0.00370 -0.00039 -0.00804 0.01094 71 10 C 1S 0.00233 -0.00690 0.00200 0.00008 -0.00016 72 2S -0.00541 0.01191 -0.00471 -0.00020 0.00034 73 2PX -0.00023 0.00027 -0.00005 0.01157 -0.00027 74 2PY 0.00731 -0.00849 0.00824 0.00019 -0.00014 75 2PZ 0.00085 0.00021 0.00152 0.00041 -0.00080 76 3S -0.00602 0.01302 -0.00545 -0.00073 0.00078 77 3PX -0.00001 0.00002 -0.00007 0.00534 -0.00008 78 3PY 0.00307 -0.00467 0.00445 0.00016 -0.00001 79 3PZ -0.00005 0.00039 0.00108 0.00008 -0.00052 80 4XX 0.00021 -0.00011 0.00026 -0.00006 -0.00004 81 4YY -0.00011 -0.00003 -0.00024 -0.00002 0.00005 82 4ZZ 0.00026 -0.00024 0.00015 0.00009 0.00001 83 4XY 0.00006 0.00002 -0.00009 0.00087 -0.00055 84 4XZ -0.00004 0.00005 0.00001 0.00055 0.00000 85 4YZ -0.00042 0.00008 0.00033 0.00002 -0.00010 86 11 H 1S -0.00017 0.00190 0.00116 -0.00703 0.00089 87 2S 0.00084 -0.00132 0.00229 -0.00672 0.00174 88 12 H 1S -0.00028 0.00233 0.00096 0.00680 -0.00135 89 2S 0.00098 -0.00083 0.00190 0.00690 -0.00245 90 13 C 1S -0.00105 0.00023 -0.00040 -0.00024 0.00167 91 2S 0.00171 -0.00101 0.00032 0.00067 -0.00388 92 2PX -0.00107 0.00129 -0.00213 -0.00010 0.00559 93 2PY -0.00097 0.00139 -0.00212 0.00030 0.00301 94 2PZ 0.00208 -0.00355 0.00211 0.00027 -0.00749 95 3S 0.00165 -0.00237 0.00058 0.00115 -0.00419 96 3PX -0.00022 0.00038 -0.00050 -0.00051 0.00208 97 3PY -0.00175 -0.00018 0.00081 -0.00075 0.00245 98 3PZ 0.00164 -0.00209 0.00075 0.00043 -0.00392 99 4XX 0.00003 -0.00017 0.00029 0.00002 0.00008 100 4YY 0.00004 0.00028 -0.00026 0.00004 0.00005 101 4ZZ -0.00023 -0.00002 0.00012 -0.00010 0.00009 102 4XY 0.00010 0.00003 0.00002 0.00004 -0.00032 103 4XZ 0.00020 0.00016 -0.00030 0.00002 0.00017 104 4YZ 0.00014 -0.00007 -0.00009 0.00007 0.00006 105 14 H 1S -0.00031 0.00003 0.00002 -0.00005 0.00225 106 2S -0.00122 -0.00033 0.00091 -0.00053 0.00340 107 15 C 1S -0.00040 -0.00056 0.00004 -0.00003 -0.00010 108 2S 0.00114 0.00070 -0.00092 0.00011 0.00024 109 2PX -0.00029 -0.00016 0.00019 0.00004 0.00073 110 2PY -0.00053 -0.00142 0.00081 -0.00029 -0.00012 111 2PZ 0.00062 0.00163 -0.00149 0.00046 0.00051 112 3S 0.00001 0.00025 0.00021 -0.00037 0.00059 113 3PX -0.00001 0.00008 0.00000 0.00093 0.00016 114 3PY 0.00105 -0.00025 -0.00109 0.00000 -0.00013 115 3PZ 0.00138 -0.00021 -0.00064 0.00051 0.00005 116 4XX 0.00022 -0.00021 0.00004 0.00001 -0.00010 117 4YY -0.00016 0.00004 -0.00008 -0.00003 -0.00001 118 4ZZ -0.00003 0.00026 -0.00005 0.00001 0.00010 119 4XY -0.00002 0.00004 0.00000 -0.00006 0.00001 120 4XZ 0.00008 -0.00006 -0.00001 0.00038 -0.00012 121 4YZ 0.00027 -0.00032 0.00020 -0.00002 0.00002 122 16 H 1S -0.00063 -0.00006 -0.00017 -0.00023 0.00003 123 2S -0.00190 0.00051 0.00002 -0.00030 -0.00004 124 17 C 1S -0.00032 -0.00019 0.00044 -0.00002 -0.00005 125 2S 0.00050 0.00030 -0.00070 -0.00021 0.00021 126 2PX 0.00081 -0.00059 -0.00032 0.00096 -0.00115 127 2PY -0.00002 -0.00139 0.00223 -0.00104 -0.00043 128 2PZ 0.00314 -0.00208 -0.00034 0.00102 -0.00305 129 3S 0.00228 0.00139 -0.00255 -0.00070 -0.00021 130 3PX 0.00014 -0.00039 0.00010 0.00108 -0.00075 131 3PY -0.00076 -0.00137 0.00190 -0.00107 0.00030 132 3PZ 0.00281 -0.00155 -0.00051 0.00064 -0.00214 133 4XX 0.00005 -0.00005 0.00007 -0.00003 0.00001 134 4YY 0.00002 -0.00007 0.00001 -0.00001 -0.00010 135 4ZZ -0.00007 0.00004 -0.00001 0.00004 0.00006 136 4XY 0.00004 -0.00005 0.00007 0.00002 -0.00020 137 4XZ -0.00001 -0.00002 0.00001 0.00001 0.00000 138 4YZ -0.00006 0.00013 -0.00007 -0.00001 0.00029 139 18 H 1S 0.00014 -0.00039 0.00058 -0.00010 -0.00067 140 2S 0.00068 -0.00066 0.00055 0.00030 -0.00159 141 19 O 1S -0.00020 -0.00008 0.00034 0.00011 0.00006 142 2S 0.00030 0.00015 -0.00067 -0.00024 -0.00004 143 2PX 0.00164 -0.00041 -0.00167 -0.00036 0.00008 144 2PY 0.00000 -0.00056 0.00028 0.00015 0.00056 145 2PZ 0.00069 0.00017 -0.00101 -0.00055 0.00109 146 3S 0.00134 0.00073 -0.00167 -0.00055 -0.00029 147 3PX 0.00136 -0.00012 -0.00143 -0.00016 -0.00028 148 3PY 0.00021 -0.00035 0.00008 0.00000 0.00062 149 3PZ 0.00044 0.00028 -0.00102 -0.00038 0.00018 150 4XX -0.00001 -0.00006 0.00008 0.00000 0.00022 151 4YY -0.00008 0.00000 0.00005 -0.00002 0.00004 152 4ZZ -0.00009 0.00000 0.00002 0.00003 -0.00017 153 4XY 0.00009 0.00001 -0.00010 -0.00004 0.00000 154 4XZ 0.00002 -0.00004 0.00003 0.00005 0.00002 155 4YZ 0.00003 -0.00003 -0.00001 -0.00003 0.00010 156 20 C 1S -0.00017 0.00003 -0.00012 0.00015 -0.00038 157 2S -0.00004 -0.00040 0.00034 -0.00010 0.00079 158 2PX 0.00015 -0.00045 0.00035 -0.00023 0.00074 159 2PY 0.00030 -0.00016 -0.00019 0.00027 -0.00068 160 2PZ 0.00041 0.00018 -0.00026 -0.00081 0.00079 161 3S -0.00024 -0.00048 0.00055 -0.00010 0.00115 162 3PX 0.00006 -0.00009 -0.00014 0.00005 -0.00020 163 3PY 0.00010 0.00003 -0.00012 -0.00025 0.00000 164 3PZ -0.00006 0.00012 -0.00028 -0.00037 0.00054 165 4XX 0.00002 -0.00002 -0.00007 0.00004 -0.00005 166 4YY -0.00002 0.00003 -0.00002 0.00003 -0.00002 167 4ZZ 0.00000 0.00002 0.00007 -0.00007 0.00004 168 4XY -0.00006 -0.00003 0.00006 0.00001 0.00001 169 4XZ 0.00002 0.00000 -0.00001 0.00002 -0.00004 170 4YZ -0.00004 -0.00003 0.00004 0.00002 0.00004 171 21 H 1S -0.00005 0.00002 -0.00028 0.00026 -0.00039 172 2S 0.00002 0.00015 -0.00072 0.00033 -0.00090 173 22 H 1S 0.00036 -0.00008 0.00017 -0.00055 0.00060 174 2S 0.00049 0.00014 0.00024 -0.00042 -0.00009 175 23 O 1S 0.00012 -0.00006 -0.00009 -0.00015 0.00003 176 2S -0.00040 -0.00001 0.00011 0.00039 -0.00008 177 2PX -0.00037 -0.00118 0.00060 0.00054 0.00051 178 2PY 0.00005 0.00062 -0.00073 0.00015 -0.00026 179 2PZ 0.00004 -0.00083 -0.00058 0.00119 -0.00039 180 3S -0.00096 0.00016 0.00036 0.00035 -0.00008 181 3PX -0.00054 -0.00087 0.00060 0.00027 0.00043 182 3PY 0.00008 0.00053 -0.00064 0.00001 -0.00015 183 3PZ -0.00005 -0.00053 -0.00045 0.00087 -0.00039 184 4XX 0.00002 -0.00005 0.00000 0.00008 -0.00005 185 4YY 0.00001 -0.00002 0.00002 0.00001 0.00003 186 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00003 187 4XY 0.00001 0.00000 0.00001 0.00002 -0.00002 188 4XZ 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 189 4YZ -0.00001 0.00006 -0.00001 -0.00006 -0.00002 66 67 68 69 70 66 4YZ 0.00085 67 8 H 1S -0.00491 0.21466 68 2S -0.00367 0.16527 0.15501 69 9 H 1S -0.00603 -0.02493 -0.04824 0.21534 70 2S -0.00493 -0.04766 -0.04974 0.17001 0.15203 71 10 C 1S -0.00032 0.00908 0.01100 0.00759 0.00901 72 2S 0.00029 -0.02193 -0.02277 -0.01870 -0.01931 73 2PX 0.00023 0.01958 0.03713 -0.01962 -0.03850 74 2PY 0.00024 0.02899 0.05132 0.02873 0.05198 75 2PZ 0.01042 -0.00456 -0.00343 -0.01318 -0.01488 76 3S 0.00034 -0.03357 -0.03142 -0.02322 -0.02112 77 3PX 0.00003 0.01021 0.01687 -0.00924 -0.01704 78 3PY -0.00012 0.01686 0.02324 0.01580 0.02205 79 3PZ 0.00538 -0.00680 -0.00100 -0.01221 -0.01042 80 4XX 0.00042 -0.00017 0.00084 -0.00028 0.00098 81 4YY -0.00008 0.00190 -0.00132 0.00233 -0.00083 82 4ZZ -0.00033 0.00116 0.00229 0.00096 0.00190 83 4XY 0.00002 0.00703 0.00672 -0.00680 -0.00690 84 4XZ 0.00010 0.00089 0.00174 -0.00135 -0.00245 85 4YZ 0.00056 -0.00308 -0.00263 -0.00413 -0.00367 86 11 H 1S 0.00308 -0.02550 -0.02904 0.01572 0.03051 87 2S 0.00263 -0.02904 -0.03502 0.02908 0.04105 88 12 H 1S 0.00413 0.01572 0.02908 -0.02796 -0.03219 89 2S 0.00367 0.03051 0.04105 -0.03219 -0.03528 90 13 C 1S 0.00024 -0.00778 -0.01010 0.00362 0.00392 91 2S -0.00091 0.01910 0.02765 -0.00996 -0.00964 92 2PX 0.00289 -0.02452 -0.03613 0.00479 0.01946 93 2PY 0.00141 -0.01325 -0.01877 0.00458 -0.00110 94 2PZ 0.00075 0.01590 0.05425 -0.02002 -0.00759 95 3S 0.00018 0.02228 0.03300 -0.01807 -0.01877 96 3PX 0.00085 -0.01307 -0.01583 0.00667 0.01466 97 3PY 0.00186 -0.02351 -0.02964 0.00324 0.00113 98 3PZ 0.00097 0.01038 0.03483 -0.01408 -0.00158 99 4XX -0.00009 0.00038 -0.00001 0.00021 0.00100 100 4YY 0.00014 0.00035 0.00021 -0.00052 -0.00034 101 4ZZ 0.00014 -0.00225 -0.00237 0.00024 -0.00045 102 4XY -0.00002 0.00134 0.00304 -0.00058 -0.00055 103 4XZ -0.00015 0.00097 0.00083 0.00149 0.00172 104 4YZ -0.00013 0.00062 0.00079 0.00026 0.00157 105 14 H 1S 0.00044 -0.00675 -0.01824 0.00203 0.00857 106 2S 0.00114 -0.01821 -0.03158 0.00455 0.01102 107 15 C 1S 0.00133 -0.00239 -0.00391 -0.00287 -0.00446 108 2S -0.00308 0.00977 0.01187 0.01063 0.01308 109 2PX 0.00070 -0.00445 -0.01815 0.00147 0.00368 110 2PY 0.00425 -0.00824 -0.01598 -0.00839 -0.01817 111 2PZ -0.00859 0.01572 0.02059 0.01856 0.02417 112 3S -0.00178 -0.00127 0.00481 0.00359 0.00869 113 3PX 0.00015 0.00594 -0.00041 -0.00743 -0.00381 114 3PY 0.00073 0.00743 0.00201 0.00738 0.00013 115 3PZ -0.00419 0.01668 0.01736 0.01370 0.01439 116 4XX 0.00013 0.00118 0.00161 0.00034 0.00089 117 4YY 0.00016 -0.00108 -0.00164 -0.00104 -0.00192 118 4ZZ -0.00013 0.00021 0.00010 0.00095 0.00083 119 4XY -0.00002 -0.00004 0.00016 -0.00011 -0.00012 120 4XZ 0.00000 0.00143 0.00275 -0.00101 -0.00109 121 4YZ 0.00022 0.00106 0.00104 0.00122 0.00120 122 16 H 1S 0.00184 -0.00652 -0.01109 -0.00589 -0.01208 123 2S 0.00262 -0.01580 -0.02033 -0.01547 -0.02102 124 17 C 1S -0.00021 -0.00036 0.00013 -0.00052 -0.00083 125 2S 0.00089 0.00001 -0.00264 0.00081 0.00162 126 2PX -0.00135 0.00870 0.02490 -0.00547 0.00292 127 2PY -0.00028 -0.00134 -0.00356 0.00258 0.00739 128 2PZ -0.00108 0.02059 0.03953 -0.00345 0.01825 129 3S -0.00021 0.01201 0.00982 0.01513 0.01419 130 3PX -0.00007 0.00478 0.01520 -0.01064 -0.00282 131 3PY 0.00099 -0.01096 -0.01482 0.00083 0.00167 132 3PZ -0.00108 0.01843 0.03149 0.00122 0.01613 133 4XX -0.00003 0.00037 0.00050 0.00036 0.00065 134 4YY 0.00006 0.00027 0.00025 -0.00043 -0.00072 135 4ZZ -0.00016 -0.00022 -0.00027 0.00040 0.00031 136 4XY -0.00025 0.00120 0.00191 -0.00003 -0.00055 137 4XZ 0.00021 -0.00016 -0.00022 -0.00044 -0.00062 138 4YZ -0.00003 -0.00044 -0.00219 0.00102 0.00046 139 18 H 1S -0.00091 0.00317 0.00797 -0.00077 -0.00017 140 2S -0.00212 0.01091 0.01919 -0.00052 -0.00038 141 19 O 1S 0.00013 0.00103 -0.00377 -0.00141 -0.00158 142 2S -0.00014 -0.00336 0.00535 0.00169 0.00194 143 2PX -0.00038 -0.00260 0.02324 0.00441 0.00993 144 2PY -0.00040 0.00227 -0.03100 0.00105 -0.00061 145 2PZ 0.00079 -0.01200 0.05103 0.00383 0.01928 146 3S -0.00159 0.00041 0.01756 0.01307 0.01065 147 3PX -0.00069 0.00192 0.02292 0.00405 0.00699 148 3PY -0.00052 0.00043 -0.02193 0.00499 0.00349 149 3PZ 0.00075 -0.00759 0.03767 -0.00005 0.00952 150 4XX 0.00001 -0.00094 -0.00056 0.00044 0.00123 151 4YY 0.00005 -0.00072 -0.00271 -0.00019 -0.00029 152 4ZZ 0.00011 0.00028 0.00064 -0.00145 -0.00165 153 4XY -0.00003 0.00002 0.00052 0.00018 0.00034 154 4XZ -0.00001 0.00070 0.00103 -0.00034 0.00014 155 4YZ 0.00001 -0.00079 0.00165 0.00042 0.00120 156 20 C 1S 0.00004 0.00202 0.00138 -0.00148 -0.00190 157 2S -0.00002 -0.00553 -0.00460 0.00355 0.00529 158 2PX 0.00001 -0.00365 -0.00342 0.00277 0.00568 159 2PY -0.00035 0.00404 0.00624 -0.00100 -0.00266 160 2PZ 0.00024 -0.00935 0.00007 0.00485 0.00689 161 3S -0.00009 -0.00886 -0.00789 0.00528 0.00624 162 3PX -0.00001 0.00377 0.00289 -0.00304 -0.00198 163 3PY -0.00026 -0.00180 -0.00545 0.00225 0.00180 164 3PZ 0.00023 -0.01050 -0.00197 0.00347 0.00336 165 4XX 0.00001 0.00042 0.00056 -0.00050 -0.00070 166 4YY 0.00001 0.00007 0.00095 -0.00025 0.00001 167 4ZZ -0.00003 -0.00023 -0.00137 0.00028 0.00027 168 4XY 0.00001 -0.00019 -0.00144 0.00012 -0.00041 169 4XZ 0.00000 0.00042 0.00098 -0.00030 -0.00012 170 4YZ 0.00000 -0.00002 -0.00304 0.00004 -0.00052 171 21 H 1S 0.00002 0.00225 0.00273 -0.00207 -0.00372 172 2S 0.00011 0.00548 0.00779 -0.00580 -0.00773 173 22 H 1S 0.00000 -0.00344 -0.00259 0.00363 0.00568 174 2S -0.00018 0.00721 -0.00019 -0.00035 0.00171 175 23 O 1S -0.00019 0.00044 -0.00017 0.00027 0.00035 176 2S 0.00022 -0.00061 0.00111 -0.00065 0.00016 177 2PX 0.00070 -0.00258 -0.01760 0.00015 -0.00825 178 2PY -0.00001 0.00222 -0.00904 -0.00219 -0.00171 179 2PZ 0.00032 0.00350 -0.01747 -0.00387 -0.01201 180 3S 0.00158 -0.00501 -0.00371 -0.00194 -0.00529 181 3PX 0.00076 -0.00384 -0.01811 0.00028 -0.00719 182 3PY -0.00024 0.00247 -0.00676 -0.00135 -0.00040 183 3PZ 0.00019 0.00294 -0.01229 -0.00357 -0.00938 184 4XX -0.00002 0.00055 0.00076 -0.00039 -0.00038 185 4YY -0.00005 -0.00006 0.00046 0.00011 0.00027 186 4ZZ -0.00011 0.00003 -0.00025 0.00012 0.00053 187 4XY -0.00006 0.00026 0.00059 0.00006 0.00042 188 4XZ 0.00001 0.00007 -0.00028 -0.00004 -0.00012 189 4YZ 0.00000 0.00000 0.00053 0.00003 0.00016 71 72 73 74 75 71 10 C 1S 2.05154 72 2S -0.05380 0.30601 73 2PX 0.00053 0.00078 0.41276 74 2PY -0.00223 0.00188 -0.00173 0.38130 75 2PZ -0.00316 0.00328 0.00173 0.00898 0.38501 76 3S -0.18745 0.28606 -0.00722 -0.00475 -0.03192 77 3PX 0.00179 -0.00203 0.18595 -0.00109 -0.00060 78 3PY 0.00057 0.00364 0.00086 0.17520 0.00427 79 3PZ 0.00137 0.00354 -0.00241 0.00507 0.18467 80 4XX -0.01814 0.00083 -0.00301 0.01098 0.01520 81 4YY -0.01548 -0.00522 0.00013 -0.01559 -0.00009 82 4ZZ -0.01597 -0.00412 0.00293 0.00820 -0.01088 83 4XY 0.00009 -0.00008 0.01564 -0.00040 0.00017 84 4XZ -0.00031 0.00081 0.01918 0.00008 0.00271 85 4YZ -0.00174 0.00350 0.00024 0.00149 0.01115 86 11 H 1S -0.05362 0.10274 -0.22736 0.09233 0.10876 87 2S -0.00534 0.01864 -0.19538 0.07466 0.09646 88 12 H 1S -0.05379 0.10515 0.21285 0.08996 0.13583 89 2S -0.00797 0.02498 0.18939 0.07452 0.12248 90 13 C 1S -0.00191 0.00368 0.00113 -0.00363 -0.00519 91 2S 0.00372 -0.00597 -0.00319 0.00781 0.00797 92 2PX 0.00216 -0.00781 -0.00813 -0.01989 0.01741 93 2PY 0.00181 -0.00423 -0.00456 -0.00818 0.01304 94 2PZ 0.01473 -0.03305 -0.02088 -0.00040 0.05454 95 3S 0.00367 -0.01587 -0.00202 0.01739 0.05674 96 3PX 0.00351 -0.00533 -0.01182 -0.01509 0.00183 97 3PY 0.00167 -0.00777 -0.01017 -0.00490 0.02801 98 3PZ 0.01063 -0.02544 -0.01574 -0.00274 0.05488 99 4XX 0.00014 -0.00021 -0.00002 0.00142 0.00026 100 4YY -0.00015 0.00033 -0.00053 -0.00132 0.00036 101 4ZZ -0.00040 0.00070 0.00075 -0.00016 -0.00095 102 4XY 0.00001 0.00031 0.00049 -0.00034 -0.00106 103 4XZ -0.00006 0.00022 -0.00027 -0.00073 -0.00001 104 4YZ 0.00026 -0.00086 -0.00047 -0.00114 0.00028 105 14 H 1S -0.00050 0.00019 -0.00053 -0.00082 -0.00092 106 2S 0.00037 -0.00330 -0.00452 0.00098 0.01011 107 15 C 1S 0.01012 -0.01894 -0.00257 -0.01808 0.05795 108 2S -0.01684 0.02796 0.00646 0.03920 -0.12443 109 2PX 0.00444 -0.00997 0.00828 -0.00902 0.02037 110 2PY 0.02244 -0.04261 -0.00576 -0.02612 0.10190 111 2PZ -0.05650 0.11405 0.01931 0.10247 -0.28238 112 3S -0.00154 0.00836 -0.00510 0.02468 -0.10026 113 3PX 0.00097 -0.00150 0.01574 -0.00436 0.00525 114 3PY 0.00992 -0.01701 0.00183 -0.01203 0.02273 115 3PZ -0.01140 0.03224 0.01408 0.05589 -0.12381 116 4XX 0.00217 -0.00521 -0.00163 -0.00080 0.00813 117 4YY 0.00162 -0.00335 -0.00026 -0.00794 0.00261 118 4ZZ -0.00584 0.01040 0.00164 0.00795 -0.00376 119 4XY -0.00023 0.00057 -0.00121 -0.00036 -0.00090 120 4XZ 0.00065 -0.00120 0.01120 -0.00055 0.00121 121 4YZ 0.00324 -0.00626 -0.00072 0.00528 0.00933 122 16 H 1S 0.00909 -0.01899 -0.00247 -0.02699 0.02324 123 2S 0.00932 -0.01884 -0.00454 -0.05317 0.04899 124 17 C 1S -0.00286 0.00451 0.00719 0.00107 -0.00927 125 2S 0.00491 -0.01372 -0.01974 -0.00356 0.02515 126 2PX -0.00394 0.01096 0.01276 0.00155 -0.03431 127 2PY 0.00194 -0.00488 -0.00917 0.00198 0.00677 128 2PZ 0.01042 -0.02665 -0.01297 -0.00268 0.01257 129 3S 0.00839 -0.00539 -0.02893 0.00562 0.00290 130 3PX -0.00318 -0.00001 0.01281 -0.00754 -0.00237 131 3PY 0.00113 -0.00898 -0.02071 0.00153 0.03505 132 3PZ 0.01127 -0.02178 -0.01342 -0.00294 0.01455 133 4XX -0.00015 -0.00052 -0.00066 0.00058 0.00024 134 4YY 0.00034 -0.00114 -0.00128 -0.00073 0.00250 135 4ZZ -0.00141 0.00253 0.00289 0.00080 -0.00639 136 4XY -0.00071 0.00161 0.00094 0.00169 -0.00387 137 4XZ 0.00061 -0.00154 -0.00039 -0.00115 0.00691 138 4YZ -0.00069 0.00117 0.00093 0.00115 -0.00302 139 18 H 1S -0.00260 0.00725 0.00100 0.00568 -0.01910 140 2S -0.00310 0.01099 0.01247 0.01171 -0.04000 141 19 O 1S 0.00050 -0.00106 -0.00045 -0.00007 0.00155 142 2S -0.00045 0.00165 0.00026 -0.00151 -0.00181 143 2PX -0.00323 0.00573 0.00132 0.00213 -0.00836 144 2PY -0.00002 -0.00013 0.00393 0.00489 -0.00491 145 2PZ -0.00297 0.00626 -0.00735 -0.00101 0.00100 146 3S -0.00525 0.00947 0.00527 0.00707 -0.02017 147 3PX -0.00337 0.00717 0.00247 0.00426 -0.01229 148 3PY -0.00097 0.00042 0.00453 0.00433 -0.00614 149 3PZ -0.00312 0.00530 -0.00678 -0.00244 0.00043 150 4XX 0.00037 -0.00011 -0.00076 -0.00031 0.00054 151 4YY 0.00025 -0.00027 0.00010 -0.00063 0.00053 152 4ZZ 0.00034 -0.00018 -0.00018 -0.00072 0.00035 153 4XY -0.00008 0.00012 0.00019 -0.00016 -0.00024 154 4XZ 0.00001 0.00004 -0.00022 0.00024 -0.00001 155 4YZ -0.00017 0.00013 0.00002 -0.00010 -0.00015 156 20 C 1S -0.00064 0.00116 -0.00366 -0.00058 0.00151 157 2S 0.00102 -0.00333 0.00929 0.00137 -0.00371 158 2PX 0.00114 -0.00361 0.00723 0.00247 -0.00523 159 2PY -0.00043 -0.00061 0.00353 0.00084 -0.00545 160 2PZ 0.00373 -0.00581 0.01949 -0.00420 -0.00575 161 3S 0.00328 -0.00301 0.01421 0.00399 -0.00877 162 3PX -0.00010 0.00186 -0.00647 -0.00252 -0.00191 163 3PY -0.00148 0.00201 -0.00329 0.00147 -0.00475 164 3PZ 0.00235 -0.00368 0.01752 -0.00411 -0.00655 165 4XX -0.00040 0.00010 -0.00094 -0.00068 0.00045 166 4YY -0.00015 0.00022 -0.00034 -0.00006 -0.00026 167 4ZZ 0.00019 -0.00016 0.00053 0.00030 -0.00039 168 4XY 0.00011 -0.00062 0.00003 -0.00012 0.00032 169 4XZ -0.00014 0.00016 -0.00065 -0.00008 -0.00009 170 4YZ 0.00022 -0.00050 0.00040 -0.00012 0.00008 171 21 H 1S -0.00120 0.00158 -0.00482 -0.00151 0.00278 172 2S -0.00199 0.00328 -0.01078 -0.00552 0.00282 173 22 H 1S 0.00271 -0.00427 0.00925 0.00113 -0.00208 174 2S 0.00032 -0.00009 -0.00784 0.00092 0.00569 175 23 O 1S -0.00081 0.00140 -0.00324 0.00141 -0.00342 176 2S 0.00236 -0.00289 0.00727 -0.00427 0.00369 177 2PX 0.00478 -0.01640 0.01337 -0.00542 0.01499 178 2PY 0.00076 0.00279 0.00522 -0.00520 -0.00420 179 2PZ 0.00316 -0.01366 0.02169 -0.00598 -0.00501 180 3S 0.00081 -0.00737 0.01566 -0.00270 0.03214 181 3PX 0.00184 -0.01120 0.00755 -0.00185 0.01573 182 3PY 0.00014 0.00355 -0.00121 -0.00367 -0.00977 183 3PZ 0.00137 -0.00830 0.01355 -0.00504 -0.00632 184 4XX 0.00034 -0.00064 0.00069 -0.00068 0.00005 185 4YY 0.00021 -0.00014 0.00033 -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 76 77 78 79 80 76 3S 0.30554 77 3PX -0.00641 0.08490 78 3PY -0.00287 -0.00021 0.08708 79 3PZ -0.01986 -0.00271 0.00459 0.09965 80 4XX 0.00074 -0.00139 0.00469 0.00708 0.00112 81 4YY -0.00444 0.00009 -0.00628 -0.00038 -0.00039 82 4ZZ -0.00219 0.00130 0.00327 -0.00452 -0.00008 83 4XY -0.00055 0.00708 -0.00008 0.00001 -0.00012 84 4XZ 0.00067 0.00841 0.00039 0.00132 -0.00008 85 4YZ 0.00290 -0.00002 0.00109 0.00560 0.00052 86 11 H 1S 0.09101 -0.10334 0.04146 0.05389 0.00914 87 2S 0.00722 -0.08625 0.02894 0.04085 0.00779 88 12 H 1S 0.08382 0.09415 0.04358 0.06521 0.00670 89 2S 0.00630 0.08408 0.03491 0.05817 0.00550 90 13 C 1S 0.00679 -0.00107 -0.00238 -0.00344 -0.00032 91 2S -0.01569 -0.00030 0.00678 0.00583 0.00050 92 2PX -0.01125 0.00198 -0.02262 0.00895 0.00081 93 2PY -0.01141 0.00527 -0.00458 0.01291 0.00002 94 2PZ -0.07430 -0.00606 -0.01043 0.03048 0.00314 95 3S -0.03267 -0.00128 0.01654 0.02780 0.00228 96 3PX -0.01322 -0.00143 -0.01529 0.00122 0.00014 97 3PY -0.01648 -0.00203 -0.00002 0.01597 0.00076 98 3PZ -0.05266 -0.00448 -0.00960 0.03002 0.00281 99 4XX -0.00091 -0.00014 0.00101 -0.00012 0.00005 100 4YY 0.00145 -0.00009 -0.00154 0.00037 0.00002 101 4ZZ 0.00117 0.00018 0.00024 -0.00058 -0.00007 102 4XY 0.00030 0.00010 -0.00036 -0.00103 -0.00004 103 4XZ 0.00059 0.00004 -0.00089 -0.00013 -0.00001 104 4YZ -0.00251 0.00025 -0.00138 0.00017 0.00006 105 14 H 1S 0.00353 -0.00005 -0.00209 -0.00133 0.00014 106 2S -0.00191 -0.00192 -0.00098 0.00537 0.00068 107 15 C 1S 0.01394 0.00003 -0.00620 0.00650 0.00211 108 2S 0.00921 0.00120 0.01202 -0.03462 -0.00482 109 2PX -0.01706 0.00663 -0.01039 -0.00018 0.00185 110 2PY -0.07639 -0.00188 0.00042 0.04348 0.00119 111 2PZ 0.13171 0.01082 0.04927 -0.14951 -0.00734 112 3S -0.02290 -0.00492 0.01336 0.00042 -0.00480 113 3PX -0.00299 0.00781 -0.00458 -0.00194 0.00057 114 3PY -0.01732 0.00117 -0.00612 -0.00293 -0.00004 115 3PZ 0.03950 0.00768 0.02473 -0.06953 -0.00297 116 4XX -0.00479 -0.00076 -0.00152 0.00315 0.00042 117 4YY -0.00625 -0.00001 -0.00293 0.00193 -0.00025 118 4ZZ 0.01306 0.00068 0.00417 -0.00290 0.00015 119 4XY 0.00059 -0.00089 0.00010 -0.00003 -0.00008 120 4XZ -0.00184 0.00531 -0.00032 0.00061 -0.00008 121 4YZ -0.00695 -0.00035 0.00230 0.00509 0.00047 122 16 H 1S -0.05104 -0.00104 -0.00614 0.01939 -0.00157 123 2S -0.04957 -0.00111 -0.01690 0.02845 -0.00084 124 17 C 1S 0.01127 0.00673 0.00114 -0.00894 -0.00105 125 2S -0.01691 -0.00961 -0.00664 0.01631 0.00171 126 2PX 0.00807 0.00504 0.00257 -0.03118 -0.00107 127 2PY 0.00016 -0.01306 0.00009 -0.00306 0.00097 128 2PZ -0.06511 0.00290 -0.02277 0.01015 0.00208 129 3S 0.01166 -0.01327 -0.01025 -0.00815 0.00165 130 3PX -0.01143 0.00631 -0.00392 -0.00007 -0.00022 131 3PY -0.01491 -0.01216 0.00265 0.01372 0.00175 132 3PZ -0.04493 -0.00041 -0.01611 0.00451 0.00164 133 4XX -0.00042 -0.00070 0.00007 0.00068 0.00003 134 4YY -0.00226 -0.00046 0.00015 0.00108 0.00004 135 4ZZ 0.00336 0.00130 0.00044 -0.00365 -0.00023 136 4XY 0.00309 -0.00006 0.00167 -0.00265 -0.00010 137 4XZ -0.00193 0.00002 -0.00031 0.00331 0.00020 138 4YZ 0.00231 0.00043 0.00077 -0.00139 -0.00014 139 18 H 1S 0.01575 -0.00584 0.00704 -0.01688 -0.00031 140 2S 0.01982 0.00005 0.01063 -0.02654 -0.00122 141 19 O 1S -0.00237 0.00065 0.00037 0.00203 0.00012 142 2S 0.00621 -0.00232 -0.00187 -0.00469 -0.00040 143 2PX 0.02780 0.00096 0.00897 -0.00512 -0.00037 144 2PY 0.00445 0.01059 0.00445 -0.01502 -0.00005 145 2PZ 0.00667 -0.00942 0.00997 0.01360 0.00004 146 3S 0.01570 -0.00197 0.00168 -0.01648 -0.00096 147 3PX 0.02332 0.00046 0.00916 -0.00467 -0.00054 148 3PY 0.00467 0.00837 0.00267 -0.01312 -0.00008 149 3PZ 0.00769 -0.00725 0.00574 0.00908 -0.00005 150 4XX -0.00028 -0.00015 -0.00008 0.00016 0.00002 151 4YY 0.00030 0.00043 -0.00036 -0.00033 0.00001 152 4ZZ -0.00069 -0.00014 -0.00037 0.00081 0.00000 153 4XY 0.00041 0.00019 0.00025 -0.00015 -0.00001 154 4XZ 0.00000 -0.00011 0.00040 0.00011 0.00001 155 4YZ 0.00011 -0.00018 0.00027 0.00020 0.00001 156 20 C 1S 0.00170 -0.00193 0.00077 0.00096 -0.00017 157 2S 0.00157 0.00337 -0.00099 -0.00471 -0.00004 158 2PX 0.00307 0.00262 0.00071 -0.00589 0.00015 159 2PY 0.01255 -0.00063 -0.00262 -0.00778 -0.00030 160 2PZ -0.02455 0.00959 -0.00624 0.00036 0.00041 161 3S 0.00278 0.00661 0.00136 -0.00685 -0.00024 162 3PX 0.00637 -0.00291 -0.00144 -0.00426 0.00006 163 3PY 0.00633 -0.00017 -0.00115 -0.00868 -0.00010 164 3PZ -0.00634 0.00768 -0.00492 -0.00731 -0.00006 165 4XX 0.00189 -0.00058 -0.00053 -0.00109 0.00002 166 4YY -0.00039 -0.00013 -0.00026 -0.00071 -0.00002 167 4ZZ -0.00168 0.00036 0.00062 0.00194 0.00000 168 4XY 0.00030 -0.00023 -0.00115 -0.00124 0.00006 169 4XZ -0.00070 -0.00018 -0.00028 -0.00028 0.00002 170 4YZ -0.00091 0.00073 -0.00106 -0.00235 0.00004 171 21 H 1S 0.00667 -0.00259 -0.00143 -0.00268 -0.00005 172 2S 0.01126 -0.00550 -0.00422 -0.00707 0.00002 173 22 H 1S -0.01646 0.00455 -0.00082 0.00558 0.00036 174 2S -0.01820 -0.00275 0.00195 0.01799 0.00049 175 23 O 1S 0.00971 -0.00213 0.00154 -0.00242 -0.00020 176 2S -0.01962 0.00504 -0.00342 0.00452 0.00030 177 2PX 0.00135 0.00325 -0.01696 -0.02304 0.00164 178 2PY -0.03636 0.01463 -0.00680 -0.01199 0.00000 179 2PZ 0.00328 0.01380 -0.03239 -0.06826 0.00069 180 3S -0.03687 0.00946 -0.00214 0.01993 0.00134 181 3PX 0.00372 0.00201 -0.01119 -0.01717 0.00136 182 3PY -0.02137 0.00794 -0.00534 -0.01244 -0.00021 183 3PZ 0.00365 0.00936 -0.02287 -0.05037 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 -0.00202 -0.00009 187 4XY -0.00013 0.00021 0.00086 0.00019 -0.00009 188 4XZ 0.00013 -0.00067 -0.00041 -0.00048 0.00002 189 4YZ 0.00009 -0.00076 0.00133 0.00262 -0.00003 81 82 83 84 85 81 4YY 0.00123 82 4ZZ -0.00030 0.00093 83 4XY 0.00003 0.00010 0.00093 84 4XZ 0.00002 0.00008 0.00071 0.00129 85 4YZ -0.00023 -0.00035 0.00001 0.00011 0.00085 86 11 H 1S -0.00542 -0.00381 -0.00923 -0.01025 0.00491 87 2S -0.00374 -0.00295 -0.00850 -0.01026 0.00367 88 12 H 1S -0.00521 -0.00128 0.00846 0.01175 0.00603 89 2S -0.00370 -0.00039 0.00804 0.01094 0.00493 90 13 C 1S -0.00019 0.00044 0.00002 -0.00005 0.00021 91 2S 0.00030 -0.00070 0.00021 0.00021 -0.00089 92 2PX -0.00059 -0.00032 -0.00096 -0.00115 0.00135 93 2PY 0.00139 -0.00223 -0.00104 0.00043 -0.00028 94 2PZ -0.00208 -0.00034 -0.00102 -0.00305 0.00108 95 3S 0.00139 -0.00255 0.00070 -0.00021 0.00021 96 3PX -0.00039 0.00010 -0.00108 -0.00075 0.00007 97 3PY 0.00137 -0.00190 -0.00107 -0.00030 0.00099 98 3PZ -0.00155 -0.00051 -0.00064 -0.00214 0.00108 99 4XX -0.00005 0.00007 0.00003 0.00001 0.00003 100 4YY -0.00007 0.00001 0.00001 -0.00010 -0.00006 101 4ZZ 0.00004 -0.00001 -0.00004 0.00006 0.00016 102 4XY 0.00005 -0.00007 0.00002 0.00020 -0.00025 103 4XZ -0.00002 0.00001 -0.00001 0.00000 -0.00021 104 4YZ -0.00013 0.00007 -0.00001 -0.00029 -0.00003 105 14 H 1S -0.00039 0.00058 0.00010 -0.00067 0.00091 106 2S -0.00066 0.00055 -0.00030 -0.00159 0.00212 107 15 C 1S 0.00099 -0.00507 -0.00024 0.00058 0.00352 108 2S -0.00257 0.00991 0.00038 -0.00112 -0.00668 109 2PX 0.00041 -0.00191 0.00143 -0.01081 0.00074 110 2PY 0.00939 -0.00725 0.00041 0.00071 -0.00495 111 2PZ -0.00377 0.00545 0.00075 -0.00133 -0.00862 112 3S -0.00180 0.00954 -0.00007 -0.00113 -0.00490 113 3PX 0.00012 -0.00058 0.00156 -0.00377 0.00008 114 3PY 0.00368 -0.00264 0.00030 0.00019 -0.00346 115 3PZ -0.00170 0.00262 0.00069 -0.00062 -0.00433 116 4XX -0.00022 -0.00009 -0.00008 -0.00008 0.00036 117 4YY 0.00082 -0.00042 0.00004 -0.00002 -0.00041 118 4ZZ -0.00048 0.00005 0.00003 0.00016 0.00022 119 4XY 0.00006 0.00004 -0.00004 0.00033 -0.00004 120 4XZ -0.00002 0.00012 0.00040 0.00084 -0.00002 121 4YZ -0.00017 0.00003 -0.00003 0.00003 0.00026 122 16 H 1S 0.00623 -0.00180 0.00042 -0.00017 -0.00551 123 2S 0.00688 -0.00434 0.00031 -0.00005 -0.00302 124 17 C 1S 0.00023 -0.00040 0.00024 0.00167 -0.00024 125 2S -0.00101 0.00032 -0.00067 -0.00388 0.00091 126 2PX 0.00129 -0.00213 0.00010 0.00559 -0.00289 127 2PY -0.00139 0.00212 0.00030 -0.00301 0.00141 128 2PZ -0.00355 0.00211 -0.00027 -0.00749 -0.00075 129 3S -0.00237 0.00058 -0.00115 -0.00419 -0.00018 130 3PX 0.00038 -0.00050 0.00051 0.00208 -0.00085 131 3PY 0.00018 -0.00081 -0.00075 -0.00245 0.00186 132 3PZ -0.00208 0.00075 -0.00043 -0.00392 -0.00097 133 4XX -0.00017 0.00029 -0.00002 0.00008 0.00009 134 4YY 0.00028 -0.00026 -0.00004 0.00005 -0.00014 135 4ZZ -0.00002 0.00012 0.00010 0.00009 -0.00014 136 4XY -0.00003 -0.00002 0.00004 0.00032 -0.00002 137 4XZ 0.00016 -0.00030 -0.00002 0.00017 0.00015 138 4YZ 0.00007 0.00009 0.00007 -0.00006 -0.00013 139 18 H 1S 0.00003 0.00002 0.00005 0.00225 -0.00044 140 2S -0.00033 0.00091 0.00053 0.00340 -0.00114 141 19 O 1S -0.00006 -0.00009 0.00015 0.00003 0.00019 142 2S -0.00001 0.00011 -0.00039 -0.00008 -0.00022 143 2PX -0.00118 0.00060 -0.00054 0.00051 -0.00070 144 2PY -0.00062 0.00073 0.00015 0.00026 -0.00001 145 2PZ -0.00083 -0.00058 -0.00119 -0.00039 -0.00032 146 3S 0.00016 0.00036 -0.00035 -0.00008 -0.00158 147 3PX -0.00087 0.00060 -0.00027 0.00043 -0.00076 148 3PY -0.00053 0.00064 0.00001 0.00015 -0.00024 149 3PZ -0.00053 -0.00045 -0.00087 -0.00039 -0.00019 150 4XX -0.00005 0.00000 -0.00008 -0.00005 0.00002 151 4YY -0.00002 0.00002 -0.00001 0.00003 0.00005 152 4ZZ 0.00000 0.00000 0.00002 0.00003 0.00011 153 4XY 0.00000 -0.00001 0.00002 0.00002 -0.00006 154 4XZ -0.00001 -0.00001 0.00002 -0.00001 -0.00001 155 4YZ -0.00006 0.00001 -0.00006 0.00002 0.00000 156 20 C 1S 0.00003 -0.00012 -0.00015 -0.00038 -0.00004 157 2S -0.00040 0.00034 0.00010 0.00079 0.00002 158 2PX -0.00045 0.00035 0.00023 0.00074 -0.00001 159 2PY 0.00016 0.00019 0.00027 0.00068 -0.00035 160 2PZ 0.00018 -0.00026 0.00081 0.00079 -0.00024 161 3S -0.00048 0.00055 0.00010 0.00115 0.00009 162 3PX -0.00009 -0.00014 -0.00005 -0.00020 0.00001 163 3PY -0.00003 0.00012 -0.00025 0.00000 -0.00026 164 3PZ 0.00012 -0.00028 0.00037 0.00054 -0.00023 165 4XX -0.00002 -0.00007 -0.00004 -0.00005 -0.00001 166 4YY 0.00003 -0.00002 -0.00003 -0.00002 -0.00001 167 4ZZ 0.00002 0.00007 0.00007 0.00004 0.00003 168 4XY 0.00003 -0.00006 0.00001 -0.00001 0.00001 169 4XZ 0.00000 -0.00001 -0.00002 -0.00004 0.00000 170 4YZ 0.00003 -0.00004 0.00002 -0.00004 0.00000 171 21 H 1S 0.00002 -0.00028 -0.00026 -0.00039 -0.00002 172 2S 0.00015 -0.00072 -0.00033 -0.00090 -0.00011 173 22 H 1S -0.00008 0.00017 0.00055 0.00060 0.00000 174 2S 0.00014 0.00024 0.00042 -0.00009 0.00018 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 0.00109 -0.00079 180 3S 0.00073 -0.00167 0.00055 -0.00029 0.00159 181 3PX -0.00012 -0.00143 0.00016 -0.00028 0.00069 182 3PY 0.00035 -0.00008 0.00000 -0.00062 -0.00052 183 3PZ 0.00028 -0.00102 0.00038 0.00018 -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 86 87 88 89 90 86 11 H 1S 0.21466 87 2S 0.16528 0.15501 88 12 H 1S -0.02493 -0.04824 0.21534 89 2S -0.04766 -0.04974 0.17001 0.15203 90 13 C 1S -0.00036 0.00013 -0.00052 -0.00083 2.05399 91 2S 0.00001 -0.00264 0.00081 0.00162 -0.06274 92 2PX 0.00870 0.02490 -0.00547 0.00292 -0.00266 93 2PY 0.00134 0.00356 -0.00258 -0.00739 -0.00303 94 2PZ 0.02059 0.03953 -0.00345 0.01825 0.00125 95 3S 0.01201 0.00982 0.01513 0.01419 -0.17163 96 3PX 0.00478 0.01520 -0.01064 -0.00282 0.00291 97 3PY 0.01096 0.01481 -0.00083 -0.00167 0.00439 98 3PZ 0.01843 0.03149 0.00122 0.01613 -0.00086 99 4XX 0.00037 0.00050 0.00036 0.00065 -0.01737 100 4YY 0.00027 0.00025 -0.00043 -0.00072 -0.01751 101 4ZZ -0.00022 -0.00027 0.00040 0.00031 -0.01249 102 4XY -0.00120 -0.00191 0.00003 0.00055 0.00233 103 4XZ -0.00016 -0.00022 -0.00044 -0.00062 0.00372 104 4YZ 0.00044 0.00219 -0.00102 -0.00046 -0.00113 105 14 H 1S 0.00317 0.00797 -0.00077 -0.00017 -0.06201 106 2S 0.01091 0.01919 -0.00052 -0.00038 -0.01602 107 15 C 1S 0.00688 0.01274 0.00784 0.01103 -0.00328 108 2S -0.01983 -0.02778 -0.02083 -0.02469 0.00884 109 2PX 0.01691 0.05548 -0.01371 -0.03168 0.00935 110 2PY 0.00046 0.00578 0.00095 0.00315 -0.01232 111 2PZ -0.02874 -0.05085 -0.03020 -0.05949 -0.00516 112 3S -0.01809 -0.03700 -0.02661 -0.02601 0.00350 113 3PX -0.00084 0.01362 0.00099 -0.00694 0.00733 114 3PY -0.00727 0.00096 -0.00530 -0.00404 -0.00281 115 3PZ -0.01906 -0.01976 -0.01489 -0.02413 -0.00442 116 4XX 0.00173 0.00364 0.00032 0.00230 0.00054 117 4YY -0.00268 -0.00177 -0.00285 -0.00229 -0.00154 118 4ZZ 0.00338 -0.00003 0.00511 0.00172 0.00049 119 4XY -0.00026 -0.00177 -0.00019 0.00050 0.00122 120 4XZ -0.00696 -0.00636 0.00623 0.00676 -0.00022 121 4YZ 0.00211 0.00316 0.00201 0.00311 -0.00063 122 16 H 1S -0.01155 -0.00962 -0.01311 -0.01254 -0.00794 123 2S -0.00804 -0.00362 -0.01041 -0.00952 -0.01070 124 17 C 1S -0.00778 -0.01010 0.00362 0.00392 0.01976 125 2S 0.01910 0.02765 -0.00996 -0.00964 -0.03904 126 2PX -0.02452 -0.03613 0.00479 0.01946 -0.00110 127 2PY 0.01325 0.01877 -0.00458 0.00110 0.08548 128 2PZ 0.01590 0.05425 -0.02002 -0.00759 0.00032 129 3S 0.02228 0.03300 -0.01808 -0.01877 0.00061 130 3PX -0.01307 -0.01583 0.00667 0.01466 -0.00324 131 3PY 0.02351 0.02963 -0.00324 -0.00113 0.01202 132 3PZ 0.01038 0.03484 -0.01408 -0.00158 0.00112 133 4XX 0.00038 -0.00001 0.00021 0.00100 0.00337 134 4YY 0.00035 0.00021 -0.00052 -0.00034 -0.00601 135 4ZZ -0.00225 -0.00237 0.00024 -0.00046 0.00258 136 4XY -0.00134 -0.00304 0.00058 0.00055 0.00026 137 4XZ 0.00097 0.00083 0.00149 0.00172 -0.00067 138 4YZ -0.00062 -0.00079 -0.00026 -0.00157 -0.00016 139 18 H 1S -0.00675 -0.01824 0.00203 0.00857 0.01310 140 2S -0.01821 -0.03158 0.00455 0.01102 0.01608 141 19 O 1S 0.00044 -0.00017 0.00027 0.00035 0.00129 142 2S -0.00061 0.00111 -0.00065 0.00016 -0.00361 143 2PX -0.00258 -0.01761 0.00015 -0.00825 -0.01063 144 2PY -0.00222 0.00904 0.00219 0.00171 0.00086 145 2PZ 0.00350 -0.01747 -0.00387 -0.01201 -0.00099 146 3S -0.00501 -0.00371 -0.00194 -0.00529 -0.00374 147 3PX -0.00384 -0.01811 0.00028 -0.00719 -0.00721 148 3PY -0.00247 0.00676 0.00135 0.00040 0.00040 149 3PZ 0.00294 -0.01229 -0.00357 -0.00938 -0.00208 150 4XX 0.00055 0.00076 -0.00039 -0.00038 0.00008 151 4YY -0.00006 0.00046 0.00011 0.00027 -0.00032 152 4ZZ 0.00003 -0.00025 0.00012 0.00053 -0.00026 153 4XY -0.00026 -0.00059 -0.00006 -0.00042 -0.00039 154 4XZ 0.00007 -0.00028 -0.00004 -0.00012 -0.00007 155 4YZ 0.00000 -0.00053 -0.00003 -0.00016 -0.00005 156 20 C 1S 0.00202 0.00138 -0.00148 -0.00190 -0.00033 157 2S -0.00553 -0.00460 0.00355 0.00529 0.00094 158 2PX -0.00365 -0.00342 0.00277 0.00569 0.00176 159 2PY -0.00404 -0.00623 0.00100 0.00266 -0.00325 160 2PZ -0.00935 0.00007 0.00485 0.00689 0.00007 161 3S -0.00886 -0.00788 0.00528 0.00624 0.00114 162 3PX 0.00377 0.00289 -0.00304 -0.00198 -0.00079 163 3PY 0.00180 0.00545 -0.00225 -0.00180 -0.00158 164 3PZ -0.01050 -0.00197 0.00347 0.00336 -0.00090 165 4XX 0.00042 0.00056 -0.00050 -0.00070 -0.00051 166 4YY 0.00007 0.00095 -0.00025 0.00001 0.00036 167 4ZZ -0.00023 -0.00137 0.00028 0.00027 0.00017 168 4XY 0.00019 0.00144 -0.00012 0.00041 0.00013 169 4XZ 0.00042 0.00098 -0.00030 -0.00012 0.00008 170 4YZ 0.00002 0.00304 -0.00004 0.00052 0.00028 171 21 H 1S 0.00225 0.00273 -0.00207 -0.00372 -0.00206 172 2S 0.00548 0.00779 -0.00580 -0.00773 -0.00382 173 22 H 1S -0.00345 -0.00259 0.00363 0.00569 0.00087 174 2S 0.00720 -0.00019 -0.00035 0.00171 0.00145 175 23 O 1S 0.00103 -0.00376 -0.00141 -0.00158 -0.00024 176 2S -0.00336 0.00535 0.00169 0.00194 0.00092 177 2PX -0.00260 0.02324 0.00441 0.00993 -0.00243 178 2PY -0.00227 0.03100 -0.00105 0.00061 0.00231 179 2PZ -0.01200 0.05103 0.00383 0.01927 -0.00027 180 3S 0.00042 0.01756 0.01307 0.01065 0.00043 181 3PX 0.00192 0.02292 0.00405 0.00699 -0.00239 182 3PY -0.00043 0.02193 -0.00499 -0.00349 0.00202 183 3PZ -0.00759 0.03767 -0.00005 0.00952 -0.00035 184 4XX -0.00094 -0.00056 0.00044 0.00123 -0.00004 185 4YY -0.00072 -0.00271 -0.00019 -0.00029 0.00003 186 4ZZ 0.00028 0.00064 -0.00145 -0.00165 0.00027 187 4XY -0.00002 -0.00052 -0.00018 -0.00034 0.00008 188 4XZ 0.00070 0.00103 -0.00034 0.00014 0.00003 189 4YZ 0.00079 -0.00165 -0.00042 -0.00120 -0.00002 91 92 93 94 95 91 2S 0.32469 92 2PX -0.00112 0.38944 93 2PY 0.00582 -0.00526 0.42584 94 2PZ 0.00232 -0.02647 0.00359 0.35073 95 3S 0.26593 0.00433 -0.02339 -0.00598 0.27551 96 3PX 0.00557 0.15541 0.00884 0.04144 -0.01156 97 3PY -0.02373 0.01484 0.13742 -0.00297 -0.01846 98 3PZ -0.00242 0.04229 -0.00240 0.21445 0.00072 99 4XX -0.00269 -0.00046 -0.01452 -0.00068 -0.00044 100 4YY -0.00161 0.00371 0.01152 -0.00164 -0.00254 101 4ZZ -0.01264 0.00009 -0.00391 0.00081 -0.00856 102 4XY -0.00445 -0.01119 0.00342 0.01229 -0.00632 103 4XZ -0.00758 -0.00067 0.00847 -0.00070 -0.00738 104 4YZ 0.00230 0.01235 -0.00177 0.00676 0.00222 105 14 H 1S 0.11618 0.19311 -0.14939 -0.09749 0.11510 106 2S 0.03021 0.17512 -0.12963 -0.08744 0.04511 107 15 C 1S 0.00743 -0.00506 0.01005 0.00229 -0.00340 108 2S -0.01853 0.01248 -0.03047 -0.00783 -0.02546 109 2PX -0.02750 0.00600 -0.03378 -0.02076 0.01041 110 2PY 0.02714 -0.00748 0.03467 0.00319 0.09581 111 2PZ 0.01529 -0.02607 0.01584 -0.02925 -0.01375 112 3S -0.01297 0.04541 -0.02082 -0.00425 -0.01999 113 3PX -0.01678 0.01629 -0.03583 -0.01672 0.00417 114 3PY 0.00901 -0.00697 -0.00127 -0.00747 0.03607 115 3PZ 0.00999 -0.02697 0.01667 -0.01880 -0.00107 116 4XX -0.00120 0.00488 -0.00160 0.00796 -0.00189 117 4YY 0.00362 -0.00165 0.00697 0.00070 0.00650 118 4ZZ -0.00093 -0.00338 -0.00184 -0.00862 -0.00203 119 4XY -0.00231 0.00068 -0.00623 -0.00155 -0.00230 120 4XZ 0.00068 0.00318 0.00013 0.00637 -0.00019 121 4YZ 0.00110 -0.00124 0.00312 -0.00100 0.00154 122 16 H 1S 0.01690 -0.00172 0.02937 0.00057 0.05753 123 2S 0.02254 -0.01004 0.05364 0.00616 0.05641 124 17 C 1S -0.03904 -0.00110 -0.08548 0.00032 0.00061 125 2S 0.06663 0.00767 0.17158 -0.00100 0.02730 126 2PX 0.00767 0.08677 0.00906 0.11611 -0.01911 127 2PY -0.17158 -0.00906 -0.31371 0.00434 -0.12846 128 2PZ -0.00102 0.11611 -0.00438 0.25810 -0.00377 129 3S 0.02730 -0.01911 0.12846 -0.00376 -0.02029 130 3PX 0.00159 0.06791 0.01780 0.08452 -0.00677 131 3PY -0.04230 -0.00063 -0.08914 0.00056 -0.01640 132 3PZ 0.00200 0.07800 -0.00847 0.18123 -0.00606 133 4XX -0.00756 0.00072 -0.01116 0.00038 -0.00723 134 4YY 0.01075 -0.00072 0.00494 0.00058 0.01049 135 4ZZ -0.00559 0.00049 -0.00813 -0.00123 -0.00399 136 4XY 0.00001 -0.01445 0.00082 -0.00011 -0.00246 137 4XZ 0.00160 0.00060 0.00262 0.00022 0.00289 138 4YZ -0.00002 -0.00013 -0.00038 -0.01450 0.00142 139 18 H 1S -0.02679 -0.01741 -0.04208 0.00916 -0.04529 140 2S -0.02719 -0.04658 -0.07988 0.02215 -0.04360 141 19 O 1S -0.00334 0.00786 0.00278 0.00033 -0.00221 142 2S 0.00747 -0.01419 -0.00733 0.00296 -0.00157 143 2PX 0.02737 -0.04397 -0.01897 0.01279 0.04393 144 2PY 0.00524 -0.00445 0.00059 -0.00379 -0.05515 145 2PZ -0.00132 0.00185 -0.00260 0.01763 0.07130 146 3S 0.01798 -0.06140 -0.01306 -0.01752 0.01686 147 3PX 0.02157 -0.04381 -0.01195 0.00240 0.03509 148 3PY 0.00458 -0.00854 -0.00104 -0.00457 -0.03692 149 3PZ 0.00061 0.00325 -0.00273 0.01950 0.05325 150 4XX -0.00081 0.00286 0.00050 0.00080 -0.00013 151 4YY -0.00013 0.00122 -0.00003 0.00110 -0.00358 152 4ZZ -0.00067 0.00185 -0.00051 0.00169 -0.00017 153 4XY 0.00135 -0.00209 -0.00059 0.00030 0.00090 154 4XZ -0.00009 0.00035 0.00002 0.00010 0.00119 155 4YZ -0.00011 0.00024 -0.00034 0.00089 0.00220 156 20 C 1S 0.00022 -0.00127 -0.00138 -0.00008 0.00294 157 2S -0.00182 0.00457 0.00076 0.00212 -0.00679 158 2PX -0.00336 0.00675 0.00272 0.00193 -0.01867 159 2PY 0.00535 -0.00857 -0.00410 0.00691 0.02007 160 2PZ 0.00034 -0.00475 -0.00064 -0.00843 -0.00643 161 3S -0.00173 0.00627 0.01145 -0.00356 -0.00698 162 3PX 0.00128 -0.00098 0.00584 0.00095 -0.00146 163 3PY 0.00366 -0.00613 -0.00228 0.00327 -0.00220 164 3PZ 0.00153 -0.00805 -0.00167 -0.00583 0.00814 165 4XX 0.00112 -0.00221 -0.00111 -0.00006 0.00401 166 4YY -0.00095 0.00174 0.00033 0.00072 0.00021 167 4ZZ -0.00024 0.00072 0.00013 -0.00054 -0.00434 168 4XY -0.00066 0.00062 0.00043 -0.00103 0.00108 169 4XZ -0.00028 0.00060 -0.00024 0.00059 0.00090 170 4YZ -0.00035 0.00029 0.00044 -0.00131 -0.00368 171 21 H 1S 0.00422 -0.00883 -0.00333 -0.00039 0.01976 172 2S 0.00747 -0.01736 -0.00406 -0.00177 0.03091 173 22 H 1S -0.00076 0.00176 0.00108 -0.00306 -0.01791 174 2S -0.00189 0.00649 -0.00010 0.00018 -0.03063 175 23 O 1S 0.00111 0.00127 0.00023 0.00414 -0.00455 176 2S -0.00320 -0.00126 -0.00143 -0.00615 0.01072 177 2PX 0.00346 -0.02313 -0.00063 -0.02630 0.03243 178 2PY -0.00158 0.00439 -0.00068 -0.00108 -0.03311 179 2PZ -0.00156 -0.00190 0.00059 -0.00258 0.01262 180 3S -0.00555 -0.01050 0.00049 -0.03722 0.01971 181 3PX 0.00261 -0.01937 0.00228 -0.02821 0.02416 182 3PY -0.00219 0.00639 0.00075 0.00018 -0.02708 183 3PZ -0.00074 0.00025 0.00096 0.00060 0.01214 184 4XX 0.00019 0.00069 -0.00019 0.00232 0.00040 185 4YY -0.00001 0.00040 -0.00011 0.00139 0.00063 186 4ZZ -0.00046 0.00072 -0.00047 0.00078 -0.00149 187 4XY -0.00010 0.00067 -0.00020 0.00129 -0.00155 188 4XZ -0.00007 0.00037 0.00004 0.00026 -0.00052 189 4YZ 0.00016 -0.00014 0.00023 -0.00022 -0.00026 96 97 98 99 100 96 3PX 0.07833 97 3PY 0.00832 0.05822 98 3PZ 0.04665 -0.00033 0.14297 99 4XX -0.00008 -0.00361 -0.00014 0.00099 100 4YY 0.00138 0.00281 -0.00047 -0.00040 0.00088 101 4ZZ -0.00048 0.00002 0.00036 0.00026 0.00001 102 4XY -0.00185 0.00036 0.00564 -0.00007 0.00004 103 4XZ -0.00002 0.00265 -0.00025 -0.00024 0.00032 104 4YZ 0.00613 -0.00023 0.00633 0.00013 -0.00001 105 14 H 1S 0.06152 -0.04591 -0.03080 0.00471 -0.00243 106 2S 0.05296 -0.02970 -0.02556 0.00480 -0.00210 107 15 C 1S 0.00480 0.00154 -0.00267 -0.00006 -0.00069 108 2S 0.00531 -0.01621 -0.00364 0.00010 0.00138 109 2PX -0.02062 0.00043 -0.00742 0.00061 0.00279 110 2PY -0.00862 0.04641 0.00386 -0.00021 -0.00288 111 2PZ -0.00415 -0.01240 -0.04001 -0.00022 -0.00157 112 3S 0.01882 -0.00445 0.00598 0.00019 0.00085 113 3PX -0.00575 -0.00586 -0.00485 0.00139 0.00052 114 3PY -0.00707 0.00692 -0.00501 -0.00028 -0.00067 115 3PZ -0.00998 -0.00466 -0.02352 -0.00041 -0.00027 116 4XX 0.00280 -0.00083 0.00623 0.00001 0.00021 117 4YY -0.00057 0.00408 0.00016 -0.00019 -0.00008 118 4ZZ -0.00274 -0.00184 -0.00616 0.00004 -0.00003 119 4XY 0.00051 -0.00190 -0.00099 0.00027 -0.00027 120 4XZ 0.00282 -0.00035 0.00442 0.00006 -0.00020 121 4YZ -0.00103 0.00113 -0.00023 -0.00009 0.00015 122 16 H 1S -0.00349 0.03075 0.00153 -0.00071 -0.00103 123 2S -0.00413 0.03882 0.00255 -0.00118 -0.00095 124 17 C 1S -0.00324 -0.01202 0.00111 0.00337 -0.00601 125 2S 0.00159 0.04230 0.00200 -0.00756 0.01075 126 2PX 0.06791 0.00062 0.07800 0.00072 -0.00072 127 2PY -0.01780 -0.08914 0.00845 0.01116 -0.00494 128 2PZ 0.08451 -0.00058 0.18123 0.00038 0.00058 129 3S -0.00677 0.01640 -0.00606 -0.00723 0.01049 130 3PX 0.04524 0.00846 0.06184 0.00026 0.00007 131 3PY -0.00846 -0.01709 0.00389 0.00365 -0.00168 132 3PZ 0.06184 -0.00390 0.12612 0.00069 0.00009 133 4XX 0.00026 -0.00365 0.00069 0.00042 -0.00016 134 4YY 0.00007 0.00168 0.00009 -0.00016 -0.00007 135 4ZZ -0.00009 -0.00227 -0.00100 0.00033 -0.00037 136 4XY -0.00537 -0.00119 -0.00262 0.00001 -0.00005 137 4XZ 0.00035 0.00158 0.00046 -0.00003 -0.00016 138 4YZ -0.00253 0.00031 -0.00902 0.00002 0.00002 139 18 H 1S -0.00279 -0.02015 0.00132 0.00136 0.00145 140 2S -0.01104 -0.03482 0.00406 0.00287 -0.00152 141 19 O 1S 0.00310 0.00642 0.00143 0.00023 0.00011 142 2S -0.00164 -0.01457 -0.00137 -0.00044 -0.00010 143 2PX -0.02979 -0.03404 0.00727 -0.00349 0.00128 144 2PY 0.02880 0.00125 -0.01493 -0.00017 0.00049 145 2PZ -0.03277 -0.01418 0.02851 -0.00069 0.00063 146 3S -0.02939 -0.02592 -0.02044 -0.00067 -0.00047 147 3PX -0.02876 -0.02476 -0.00026 -0.00246 0.00078 148 3PY 0.01710 -0.00123 -0.01218 -0.00014 0.00037 149 3PZ -0.02253 -0.01261 0.02451 -0.00115 0.00068 150 4XX 0.00134 0.00019 0.00130 0.00011 0.00001 151 4YY 0.00235 0.00061 0.00019 0.00000 0.00004 152 4ZZ 0.00067 0.00030 0.00134 -0.00002 -0.00003 153 4XY -0.00078 -0.00127 -0.00025 -0.00017 0.00007 154 4XZ -0.00051 0.00004 0.00044 0.00005 0.00000 155 4YZ -0.00090 -0.00051 0.00126 0.00003 -0.00001 156 20 C 1S -0.00201 -0.00102 -0.00008 -0.00012 -0.00002 157 2S 0.00404 0.00317 0.00239 0.00039 -0.00017 158 2PX 0.00882 0.00791 0.00163 0.00061 -0.00036 159 2PY -0.01209 -0.00373 0.00665 -0.00041 -0.00032 160 2PZ -0.00182 0.00068 -0.00950 -0.00046 0.00010 161 3S 0.00410 0.00691 -0.00106 0.00019 -0.00016 162 3PX 0.00038 0.00359 0.00087 -0.00003 0.00001 163 3PY 0.00049 -0.00362 -0.00038 -0.00019 -0.00008 164 3PZ -0.00785 -0.00246 -0.00580 -0.00064 0.00017 165 4XX -0.00227 -0.00133 -0.00007 -0.00015 0.00008 166 4YY 0.00061 0.00003 0.00091 0.00010 -0.00004 167 4ZZ 0.00182 0.00098 -0.00083 0.00005 -0.00003 168 4XY -0.00060 0.00137 -0.00044 0.00007 -0.00004 169 4XZ -0.00006 -0.00039 0.00059 0.00003 -0.00002 170 4YZ 0.00207 0.00065 -0.00190 0.00008 -0.00001 171 21 H 1S -0.01024 -0.00642 0.00017 -0.00056 0.00032 172 2S -0.01777 -0.00905 -0.00134 -0.00104 0.00053 173 22 H 1S 0.00645 0.00456 -0.00458 0.00015 -0.00010 174 2S 0.01432 0.00635 -0.00251 0.00070 -0.00022 175 23 O 1S 0.00268 -0.00246 0.00258 -0.00007 -0.00007 176 2S -0.00584 0.00627 -0.00283 0.00028 0.00006 177 2PX -0.02424 0.01113 -0.02079 -0.00028 0.00029 178 2PY 0.02396 -0.00973 -0.01206 -0.00006 0.00041 179 2PZ 0.00024 -0.00280 -0.00825 -0.00002 -0.00012 180 3S -0.01758 0.00825 -0.02366 -0.00008 0.00036 181 3PX -0.01993 0.00929 -0.02119 -0.00026 0.00019 182 3PY 0.01928 -0.00640 -0.00770 -0.00001 0.00036 183 3PZ 0.00025 -0.00105 -0.00433 -0.00004 -0.00004 184 4XX 0.00060 -0.00036 0.00162 0.00001 -0.00002 185 4YY -0.00033 0.00046 0.00147 0.00002 -0.00003 186 4ZZ 0.00097 -0.00022 0.00038 0.00009 -0.00005 187 4XY 0.00125 -0.00061 0.00090 0.00006 -0.00006 188 4XZ 0.00052 -0.00009 0.00007 0.00000 0.00000 189 4YZ -0.00015 0.00008 -0.00003 -0.00004 0.00003 101 102 103 104 105 101 4ZZ 0.00081 102 4XY 0.00014 0.00146 103 4XZ 0.00007 0.00026 0.00054 104 4YZ -0.00017 -0.00040 -0.00005 0.00087 105 14 H 1S -0.00321 -0.01271 -0.00626 0.00649 0.21538 106 2S -0.00026 -0.01187 -0.00422 0.00597 0.16973 107 15 C 1S -0.00006 0.00166 0.00000 -0.00090 -0.00742 108 2S 0.00017 -0.00338 0.00022 0.00191 0.01688 109 2PX -0.00036 -0.00805 -0.00067 0.00510 0.03258 110 2PY -0.00006 0.00495 0.00000 -0.00269 -0.01824 111 2PZ 0.00001 0.00525 0.00070 -0.00069 -0.01784 112 3S 0.00012 -0.00554 -0.00041 0.00288 0.03415 113 3PX -0.00002 -0.00390 -0.00048 0.00265 0.02743 114 3PY -0.00001 0.00265 0.00044 -0.00133 -0.00582 115 3PZ -0.00050 0.00240 0.00070 -0.00079 -0.01561 116 4XX -0.00002 0.00010 0.00001 0.00034 0.00071 117 4YY -0.00014 0.00019 0.00005 -0.00010 -0.00239 118 4ZZ 0.00009 -0.00004 0.00000 -0.00037 0.00034 119 4XY 0.00018 0.00022 -0.00004 -0.00023 0.00108 120 4XZ 0.00003 0.00034 0.00002 0.00014 -0.00053 121 4YZ -0.00014 -0.00025 0.00005 -0.00008 -0.00044 122 16 H 1S -0.00037 0.00167 0.00023 -0.00093 -0.00964 123 2S -0.00067 0.00210 0.00028 -0.00125 -0.02043 124 17 C 1S 0.00258 -0.00026 -0.00067 0.00016 0.01310 125 2S -0.00559 -0.00001 0.00160 0.00003 -0.02680 126 2PX 0.00049 0.01445 0.00060 0.00013 -0.01741 127 2PY 0.00813 0.00082 -0.00262 -0.00038 0.04208 128 2PZ -0.00123 0.00011 0.00022 0.01450 0.00916 129 3S -0.00399 0.00246 0.00289 -0.00142 -0.04529 130 3PX -0.00009 0.00537 0.00035 0.00253 -0.00279 131 3PY 0.00227 -0.00119 -0.00158 0.00031 0.02015 132 3PZ -0.00099 0.00262 0.00046 0.00902 0.00132 133 4XX 0.00033 -0.00001 -0.00003 -0.00002 0.00136 134 4YY -0.00037 0.00006 -0.00016 -0.00002 0.00145 135 4ZZ 0.00035 -0.00001 -0.00004 0.00004 0.00116 136 4XY 0.00001 0.00091 0.00005 -0.00074 -0.00832 137 4XZ -0.00004 -0.00005 0.00003 -0.00002 -0.00015 138 4YZ -0.00004 -0.00074 0.00002 -0.00017 0.00416 139 18 H 1S 0.00116 0.00832 -0.00015 -0.00416 -0.02168 140 2S 0.00184 0.00860 -0.00061 -0.00421 -0.02569 141 19 O 1S 0.00011 -0.00015 0.00008 0.00035 0.00193 142 2S 0.00019 0.00030 -0.00025 -0.00056 -0.00321 143 2PX 0.00175 0.00039 -0.00157 -0.00235 -0.01312 144 2PY 0.00080 0.00003 0.00030 0.00055 -0.00091 145 2PZ 0.00126 0.00039 -0.00023 -0.00099 -0.00622 146 3S -0.00071 0.00105 0.00000 -0.00266 -0.01666 147 3PX 0.00100 0.00048 -0.00090 -0.00222 -0.01378 148 3PY 0.00044 0.00009 0.00023 0.00028 -0.00189 149 3PZ 0.00118 0.00040 -0.00033 -0.00080 -0.00519 150 4XX 0.00002 -0.00005 0.00001 0.00018 0.00089 151 4YY 0.00006 0.00002 0.00000 0.00009 0.00023 152 4ZZ 0.00008 -0.00001 -0.00005 0.00003 0.00045 153 4XY 0.00007 0.00002 -0.00004 -0.00012 -0.00071 154 4XZ -0.00003 0.00001 -0.00002 0.00002 0.00014 155 4YZ 0.00005 0.00001 -0.00001 0.00001 -0.00006 156 20 C 1S -0.00014 -0.00006 -0.00009 -0.00013 0.00007 157 2S 0.00022 0.00016 0.00007 0.00040 0.00082 158 2PX 0.00006 0.00018 0.00032 0.00049 0.00088 159 2PY -0.00037 0.00060 -0.00040 -0.00057 -0.00340 160 2PZ 0.00008 -0.00028 -0.00012 -0.00054 0.00012 161 3S 0.00015 0.00005 0.00020 0.00029 -0.00052 162 3PX -0.00008 0.00008 0.00016 0.00014 -0.00204 163 3PY -0.00008 0.00047 -0.00010 -0.00026 -0.00264 164 3PZ 0.00041 -0.00022 -0.00024 -0.00057 -0.00164 165 4XX 0.00009 -0.00004 -0.00009 -0.00006 -0.00034 166 4YY -0.00002 0.00004 0.00007 0.00004 0.00014 167 4ZZ -0.00005 -0.00001 0.00001 0.00003 0.00046 168 4XY -0.00007 -0.00007 0.00000 0.00008 0.00051 169 4XZ -0.00001 0.00001 0.00000 0.00002 0.00013 170 4YZ -0.00002 -0.00004 0.00005 0.00011 0.00037 171 21 H 1S 0.00024 -0.00012 -0.00035 -0.00030 -0.00175 172 2S 0.00033 -0.00022 -0.00047 -0.00064 -0.00420 173 22 H 1S -0.00016 -0.00007 0.00008 0.00005 0.00138 174 2S -0.00071 0.00003 0.00028 0.00037 0.00331 175 23 O 1S 0.00004 0.00036 0.00004 0.00003 -0.00105 176 2S -0.00009 -0.00070 -0.00009 0.00015 0.00251 177 2PX 0.00035 -0.00165 -0.00070 0.00064 0.00234 178 2PY 0.00023 0.00008 0.00050 0.00003 0.00018 179 2PZ 0.00010 0.00022 0.00028 0.00060 -0.00147 180 3S 0.00008 -0.00299 -0.00029 -0.00101 0.00743 181 3PX 0.00019 -0.00179 -0.00054 0.00017 0.00278 182 3PY 0.00009 0.00024 0.00050 0.00015 0.00017 183 3PZ 0.00010 0.00025 0.00017 0.00071 -0.00077 184 4XX 0.00002 0.00012 -0.00001 0.00005 -0.00031 185 4YY -0.00001 0.00007 0.00000 0.00007 -0.00014 186 4ZZ -0.00001 0.00007 0.00002 0.00011 0.00015 187 4XY -0.00001 0.00009 0.00002 0.00001 -0.00012 188 4XZ 0.00000 0.00001 0.00001 0.00001 0.00001 189 4YZ 0.00000 -0.00001 0.00000 -0.00006 -0.00010 106 107 108 109 110 106 2S 0.15412 107 15 C 1S -0.01145 2.05302 108 2S 0.02095 -0.05098 0.30961 109 2PX 0.06226 0.00174 -0.00240 0.38956 110 2PY -0.03192 -0.00479 0.00152 0.00081 0.41078 111 2PZ -0.03802 0.00053 0.00560 -0.00210 -0.00224 112 3S 0.04065 -0.22033 0.29752 -0.02907 -0.00405 113 3PX 0.03878 0.00086 0.00287 0.15940 0.00329 114 3PY -0.01541 0.02008 -0.00340 0.01136 0.15884 115 3PZ -0.02428 0.00294 -0.00336 0.01465 -0.00040 116 4XX 0.00142 -0.01384 -0.00697 0.00129 -0.00956 117 4YY -0.00326 -0.01739 0.00095 0.00098 0.02307 118 4ZZ 0.00000 -0.01367 -0.00693 -0.00189 -0.00955 119 4XY 0.00039 -0.00011 0.00017 -0.01161 0.00131 120 4XZ -0.00162 0.00002 -0.00014 -0.01384 0.00038 121 4YZ 0.00015 -0.00001 -0.00024 0.00075 -0.00172 122 16 H 1S -0.01680 -0.05609 0.10545 0.00614 0.27037 123 2S -0.02606 -0.01378 0.02461 0.01039 0.24018 124 17 C 1S 0.01608 0.01211 -0.02015 -0.05711 0.02779 125 2S -0.02719 -0.02356 0.03691 0.11885 -0.05336 126 2PX -0.04659 0.05006 -0.09925 -0.19580 0.09790 127 2PY 0.07988 -0.02634 0.05850 0.12580 -0.05293 128 2PZ 0.02215 -0.02634 0.05308 0.12681 -0.05239 129 3S -0.04360 0.02207 0.00063 0.11299 -0.09555 130 3PX -0.01104 -0.00300 -0.01846 -0.07619 0.03890 131 3PY 0.03482 -0.00578 0.00514 0.07674 0.00698 132 3PZ 0.00406 0.00119 0.01022 0.04432 -0.02135 133 4XX 0.00287 -0.00322 0.00608 -0.00295 -0.00678 134 4YY -0.00152 0.00122 -0.00296 -0.00350 0.01117 135 4ZZ 0.00184 0.00009 -0.00022 -0.00026 -0.00015 136 4XY -0.00860 0.00386 -0.00691 -0.00739 -0.00305 137 4XZ -0.00061 0.00267 -0.00543 -0.00547 0.00522 138 4YZ 0.00421 -0.00200 0.00371 0.00626 0.00158 139 18 H 1S -0.02569 0.01153 -0.02361 -0.04767 -0.00026 140 2S -0.03235 0.01520 -0.02314 -0.08514 -0.00753 141 19 O 1S 0.00380 -0.00022 -0.00072 0.00075 0.00064 142 2S -0.00777 -0.00067 0.00267 -0.00542 -0.00318 143 2PX -0.02874 -0.00124 0.00965 -0.01137 -0.00835 144 2PY -0.00674 -0.00127 0.00629 -0.00719 -0.00979 145 2PZ -0.00653 0.00288 -0.00309 0.00683 0.00819 146 3S -0.02493 0.00554 -0.00207 0.00433 -0.00248 147 3PX -0.02486 0.00002 0.00788 -0.01029 -0.00859 148 3PY -0.00629 -0.00023 0.00471 -0.00197 -0.00993 149 3PZ -0.00705 0.00202 -0.00094 0.00362 0.00675 150 4XX 0.00109 0.00006 -0.00003 0.00011 -0.00047 151 4YY 0.00013 -0.00039 0.00048 -0.00091 -0.00040 152 4ZZ 0.00074 -0.00063 0.00064 -0.00220 -0.00101 153 4XY -0.00157 0.00037 -0.00034 0.00084 0.00087 154 4XZ 0.00023 0.00008 -0.00016 0.00018 0.00024 155 4YZ 0.00002 -0.00009 0.00037 -0.00078 -0.00053 156 20 C 1S -0.00004 0.00100 -0.00200 0.00442 0.00068 157 2S 0.00193 -0.00221 0.00672 -0.01220 -0.00320 158 2PX 0.00386 -0.00277 0.00752 -0.01169 -0.00241 159 2PY -0.00544 -0.00136 0.00428 -0.01314 0.00408 160 2PZ 0.00044 0.00172 -0.00539 0.01087 0.00327 161 3S 0.00094 -0.00413 0.00690 -0.02200 -0.00687 162 3PX -0.00121 -0.00130 0.00119 -0.00258 -0.00046 163 3PY -0.00544 -0.00029 0.00056 -0.00766 -0.00040 164 3PZ -0.00227 0.00345 -0.00713 0.01860 0.00516 165 4XX -0.00086 0.00092 -0.00128 0.00319 0.00066 166 4YY 0.00031 0.00025 -0.00027 -0.00019 0.00018 167 4ZZ 0.00073 -0.00081 0.00119 -0.00249 -0.00090 168 4XY 0.00122 0.00057 -0.00104 0.00284 0.00085 169 4XZ 0.00011 0.00011 -0.00015 -0.00023 -0.00037 170 4YZ 0.00042 0.00081 -0.00133 0.00278 0.00045 171 21 H 1S -0.00413 0.00319 -0.00506 0.01154 0.00225 172 2S -0.00746 0.00611 -0.01072 0.02669 0.00646 173 22 H 1S 0.00275 -0.00264 0.00342 -0.00733 -0.00241 174 2S 0.00528 -0.00628 0.00861 -0.01904 -0.00557 175 23 O 1S -0.00271 -0.00203 0.00616 -0.01185 0.00080 176 2S 0.00670 0.00429 -0.01161 0.02483 -0.00259 177 2PX 0.00932 0.01888 -0.03388 0.07593 0.01342 178 2PY -0.00689 0.00488 -0.01135 0.01303 -0.00477 179 2PZ -0.00486 0.01754 -0.02288 0.04765 0.01895 180 3S 0.01532 0.00655 -0.02607 0.06855 -0.00154 181 3PX 0.00864 0.01342 -0.02770 0.06533 0.00956 182 3PY -0.00506 0.00391 -0.00751 0.00802 -0.00476 183 3PZ -0.00295 0.01572 -0.02260 0.04741 0.02044 184 4XX -0.00063 -0.00087 0.00152 -0.00648 -0.00171 185 4YY 0.00010 -0.00059 0.00149 -0.00095 0.00124 186 4ZZ 0.00015 0.00030 0.00004 0.00123 0.00017 187 4XY -0.00044 -0.00077 0.00184 -0.00410 -0.00094 188 4XZ -0.00010 -0.00011 0.00076 -0.00110 -0.00026 189 4YZ -0.00010 -0.00038 0.00040 -0.00050 0.00042 111 112 113 114 115 111 2PZ 0.38512 112 3S -0.03915 0.37838 113 3PX 0.00384 -0.01017 0.07328 114 3PY 0.02148 -0.04099 0.00761 0.08221 115 3PZ 0.17057 -0.03786 0.00692 0.01547 0.08420 116 4XX -0.00982 -0.00643 0.00040 -0.00322 -0.00395 117 4YY 0.00003 0.00360 0.00041 0.00798 0.00020 118 4ZZ 0.00992 -0.00764 -0.00070 -0.00270 0.00421 119 4XY 0.00047 0.00085 -0.00396 0.00024 -0.00011 120 4XZ -0.00124 0.00048 -0.00485 -0.00012 -0.00110 121 4YZ -0.01102 0.00092 0.00000 -0.00147 -0.00384 122 16 H 1S -0.00558 0.10705 0.00530 0.09927 -0.00378 123 2S -0.01039 0.03219 0.00444 0.08312 -0.00321 124 17 C 1S 0.02907 -0.00686 -0.01230 0.01154 0.00604 125 2S -0.06311 0.02053 0.03084 -0.02425 -0.01640 126 2PX 0.12586 -0.11489 -0.07737 0.04437 0.04534 127 2PY -0.06416 0.03209 0.06443 -0.00918 -0.03223 128 2PZ -0.01452 0.06011 0.05435 -0.02359 -0.01017 129 3S -0.02447 -0.05100 0.02620 -0.01732 0.00720 130 3PX 0.02956 -0.00727 -0.02691 0.00861 0.00471 131 3PY -0.04433 -0.00340 0.03341 0.00277 -0.01835 132 3PZ -0.00187 0.00617 0.01916 -0.00597 -0.00293 133 4XX -0.00629 0.00625 -0.00074 -0.00276 -0.00319 134 4YY 0.00190 -0.00265 -0.00166 0.00413 0.00098 135 4ZZ 0.00805 -0.00102 0.00085 0.00082 0.00313 136 4XY 0.00643 -0.00935 -0.00372 -0.00062 0.00337 137 4XZ -0.00392 -0.00367 -0.00209 0.00151 -0.00186 138 4YZ 0.00181 0.00351 0.00301 0.00103 0.00132 139 18 H 1S 0.02426 -0.04966 -0.02254 0.00605 0.01017 140 2S 0.04789 -0.04539 -0.03500 0.00409 0.01862 141 19 O 1S -0.00149 0.00875 -0.00107 -0.00286 -0.00217 142 2S -0.00102 -0.01798 0.00051 0.00529 0.00080 143 2PX -0.00301 -0.01632 -0.00529 0.01815 -0.00942 144 2PY -0.00510 -0.01151 -0.01863 0.00216 -0.01402 145 2PZ 0.00370 -0.01847 0.00492 0.01794 0.01234 146 3S 0.02785 -0.04313 0.00504 0.01233 0.02558 147 3PX 0.00453 -0.00841 -0.00586 0.01122 -0.00238 148 3PY -0.00077 -0.01166 -0.01248 0.00207 -0.00715 149 3PZ 0.00219 -0.01353 0.00170 0.01501 0.00816 150 4XX -0.00057 -0.00092 0.00019 0.00018 -0.00034 151 4YY -0.00150 0.00052 -0.00087 -0.00001 -0.00185 152 4ZZ -0.00190 0.00329 -0.00131 -0.00143 -0.00130 153 4XY 0.00090 -0.00170 0.00045 0.00112 0.00031 154 4XZ 0.00024 -0.00036 0.00051 0.00010 0.00020 155 4YZ -0.00052 -0.00028 -0.00028 0.00033 -0.00009 156 20 C 1S 0.00209 -0.00482 0.00088 0.00019 0.00156 157 2S -0.00577 0.00646 -0.00154 0.00287 -0.00785 158 2PX -0.00720 0.02041 0.00008 -0.00082 -0.01693 159 2PY 0.00095 -0.00055 0.00358 0.01086 -0.00210 160 2PZ 0.00648 0.00953 0.00744 -0.01141 0.00710 161 3S -0.00335 0.00705 -0.00630 0.00113 -0.00685 162 3PX -0.00263 -0.00082 0.00034 0.00385 -0.00562 163 3PY 0.00306 -0.01396 -0.00281 0.00624 0.00198 164 3PZ 0.01014 -0.02264 0.00888 0.00782 0.01125 165 4XX 0.00112 -0.00781 0.00181 0.00356 0.00160 166 4YY 0.00031 -0.00236 -0.00084 0.00081 0.00132 167 4ZZ -0.00086 0.01021 -0.00073 -0.00482 -0.00256 168 4XY 0.00068 -0.00315 0.00208 0.00166 0.00090 169 4XZ 0.00016 -0.00191 -0.00041 0.00025 0.00116 170 4YZ 0.00110 -0.00756 0.00060 0.00198 0.00177 171 21 H 1S 0.00446 -0.03260 0.00390 0.01344 0.01039 172 2S 0.00899 -0.05535 0.00999 0.02342 0.01635 173 22 H 1S -0.00378 0.03671 0.00040 -0.01850 -0.00783 174 2S -0.01304 0.07220 -0.00581 -0.03553 -0.01814 175 23 O 1S 0.00126 -0.00403 0.00321 0.00833 -0.00402 176 2S -0.00003 0.01462 -0.00573 -0.01963 0.00778 177 2PX 0.01500 -0.12507 0.04438 0.04530 0.02491 178 2PY 0.01074 -0.04997 -0.02773 -0.00738 0.03228 179 2PZ 0.02326 -0.21443 0.01859 0.09369 0.05238 180 3S -0.02385 0.00239 0.00009 -0.02556 0.00990 181 3PX 0.00435 -0.09737 0.03412 0.03515 0.01630 182 3PY 0.01458 -0.03502 -0.01828 -0.00403 0.02436 183 3PZ 0.02715 -0.16079 0.01916 0.06945 0.04285 184 4XX -0.00164 -0.00116 -0.00230 0.00021 -0.00027 185 4YY 0.00029 0.00435 0.00155 0.00065 -0.00204 186 4ZZ 0.00328 -0.00060 0.00063 0.00019 0.00114 187 4XY -0.00072 0.00471 -0.00314 -0.00187 -0.00099 188 4XZ -0.00010 -0.00139 -0.00070 0.00107 0.00023 189 4YZ 0.00005 0.00703 -0.00014 -0.00289 -0.00123 116 117 118 119 120 116 4XX 0.00139 117 4YY -0.00065 0.00185 118 4ZZ -0.00002 -0.00073 0.00144 119 4XY -0.00011 0.00004 0.00004 0.00068 120 4XZ 0.00009 -0.00003 -0.00005 0.00035 0.00116 121 4YZ 0.00028 -0.00010 -0.00018 -0.00004 -0.00004 122 16 H 1S -0.00892 0.01706 -0.00935 0.00076 -0.00008 123 2S -0.00724 0.01612 -0.00794 0.00068 -0.00028 124 17 C 1S -0.00364 0.00124 0.00076 0.00380 0.00413 125 2S 0.00663 -0.00251 -0.00225 -0.00733 -0.00795 126 2PX 0.00335 0.00170 0.00092 0.00733 0.00843 127 2PY 0.00614 -0.00921 0.00033 0.00315 -0.00588 128 2PZ 0.00717 -0.00090 -0.00928 -0.00627 0.00268 129 3S 0.00750 -0.00649 0.00131 -0.00649 -0.00799 130 3PX 0.00228 0.00150 -0.00198 0.00248 0.00487 131 3PY 0.00270 -0.00159 -0.00107 -0.00028 -0.00382 132 3PZ 0.00575 -0.00086 -0.00570 -0.00268 0.00310 133 4XX 0.00029 -0.00058 -0.00001 0.00034 0.00008 134 4YY -0.00030 0.00076 -0.00023 -0.00001 0.00011 135 4ZZ -0.00028 -0.00007 0.00028 0.00018 0.00018 136 4XY 0.00008 -0.00035 0.00057 0.00027 -0.00003 137 4XZ -0.00013 0.00037 -0.00008 0.00013 0.00034 138 4YZ -0.00056 0.00019 0.00022 -0.00012 -0.00039 139 18 H 1S 0.00463 -0.00418 0.00250 0.00349 -0.00128 140 2S 0.00244 -0.00410 0.00328 0.00492 0.00132 141 19 O 1S 0.00047 0.00003 -0.00029 0.00005 0.00007 142 2S -0.00084 -0.00033 0.00055 -0.00022 0.00014 143 2PX 0.00013 -0.00164 0.00261 -0.00162 -0.00053 144 2PY 0.00032 -0.00187 0.00145 -0.00190 0.00071 145 2PZ -0.00062 0.00108 0.00098 0.00033 -0.00077 146 3S -0.00318 0.00028 0.00222 0.00046 -0.00081 147 3PX -0.00051 -0.00123 0.00236 -0.00107 -0.00051 148 3PY 0.00029 -0.00164 0.00124 -0.00159 0.00035 149 3PZ -0.00036 0.00077 0.00068 0.00020 -0.00049 150 4XX 0.00017 -0.00009 -0.00007 -0.00007 0.00004 151 4YY 0.00010 -0.00008 -0.00001 -0.00008 0.00009 152 4ZZ 0.00010 -0.00009 -0.00006 0.00003 0.00010 153 4XY -0.00008 0.00013 0.00004 0.00004 -0.00008 154 4XZ -0.00002 0.00001 0.00002 0.00001 0.00001 155 4YZ 0.00002 -0.00007 0.00006 -0.00004 0.00003 156 20 C 1S 0.00009 0.00026 -0.00019 0.00015 -0.00021 157 2S 0.00002 -0.00071 0.00059 -0.00053 0.00085 158 2PX -0.00104 -0.00003 0.00125 -0.00041 0.00087 159 2PY -0.00139 0.00053 0.00094 0.00063 0.00055 160 2PZ -0.00035 0.00085 -0.00045 0.00033 -0.00018 161 3S -0.00026 -0.00116 0.00103 -0.00070 0.00142 162 3PX -0.00032 -0.00013 0.00070 -0.00059 0.00001 163 3PY -0.00076 -0.00020 0.00087 0.00011 0.00047 164 3PZ 0.00016 0.00052 0.00008 -0.00024 -0.00048 165 4XX 0.00042 -0.00008 -0.00008 -0.00011 -0.00021 166 4YY -0.00025 0.00011 0.00007 0.00010 0.00005 167 4ZZ -0.00013 0.00001 -0.00006 0.00008 0.00011 168 4XY 0.00020 0.00004 -0.00009 -0.00003 -0.00011 169 4XZ 0.00001 -0.00005 -0.00002 0.00002 0.00002 170 4YZ 0.00019 -0.00009 -0.00006 -0.00013 -0.00003 171 21 H 1S 0.00146 -0.00049 -0.00037 -0.00043 -0.00077 172 2S 0.00177 -0.00019 -0.00024 -0.00079 -0.00167 173 22 H 1S -0.00056 0.00024 -0.00021 0.00027 0.00046 174 2S -0.00108 0.00048 -0.00082 0.00098 0.00052 175 23 O 1S -0.00104 -0.00004 0.00024 0.00008 0.00037 176 2S 0.00235 0.00011 -0.00052 -0.00045 -0.00080 177 2PX 0.01076 -0.00230 -0.00259 -0.00318 -0.00269 178 2PY -0.00123 -0.00009 -0.00015 -0.00002 0.00018 179 2PZ 0.00197 -0.00015 0.00050 -0.00149 -0.00089 180 3S 0.00142 0.00111 -0.00067 -0.00097 -0.00331 181 3PX 0.00644 -0.00150 -0.00103 -0.00273 -0.00254 182 3PY -0.00127 0.00008 0.00012 0.00018 0.00006 183 3PZ 0.00192 0.00007 0.00027 -0.00146 -0.00085 184 4XX 0.00046 -0.00024 -0.00014 0.00015 0.00037 185 4YY -0.00005 0.00010 -0.00004 -0.00001 0.00003 186 4ZZ -0.00018 -0.00006 0.00017 -0.00011 0.00005 187 4XY -0.00040 -0.00008 0.00017 -0.00001 0.00018 188 4XZ -0.00002 0.00002 -0.00011 0.00003 -0.00012 189 4YZ -0.00014 0.00012 -0.00004 0.00010 -0.00003 121 122 123 124 125 121 4YZ 0.00068 122 16 H 1S -0.00108 0.21819 123 2S -0.00071 0.17494 0.16159 124 17 C 1S -0.00212 0.00890 0.00911 2.05399 125 2S 0.00413 -0.01774 -0.01736 -0.06274 0.32469 126 2PX -0.00655 0.01759 0.02912 -0.00266 -0.00112 127 2PY -0.00137 -0.03275 -0.05998 0.00303 -0.00582 128 2PZ -0.00085 -0.01021 -0.01689 0.00125 0.00232 129 3S 0.00299 -0.06392 -0.05682 -0.17163 0.26593 130 3PX -0.00233 0.01713 0.01818 0.00291 0.00557 131 3PY 0.00048 0.00175 -0.00304 -0.00439 0.02373 132 3PZ -0.00109 -0.00985 -0.01093 -0.00086 -0.00242 133 4XX 0.00011 -0.00300 -0.00465 -0.01737 -0.00269 134 4YY -0.00003 0.00669 0.00698 -0.01751 -0.00161 135 4ZZ -0.00037 -0.00057 -0.00099 -0.01249 -0.01264 136 4XY -0.00013 -0.00499 -0.00307 -0.00233 0.00445 137 4XZ 0.00014 0.00188 0.00313 0.00372 -0.00758 138 4YZ 0.00008 0.00258 0.00153 0.00113 -0.00230 139 18 H 1S -0.00187 -0.02042 -0.02128 -0.06201 0.11618 140 2S -0.00275 -0.02513 -0.02619 -0.01602 0.03021 141 19 O 1S -0.00002 0.00023 -0.00077 -0.00024 0.00111 142 2S 0.00000 -0.00182 -0.00013 0.00092 -0.00320 143 2PX -0.00111 -0.00875 -0.02469 -0.00243 0.00346 144 2PY -0.00077 -0.01135 -0.01729 -0.00231 0.00158 145 2PZ -0.00003 0.00543 -0.00036 -0.00027 -0.00156 146 3S 0.00043 -0.00101 0.00655 0.00043 -0.00555 147 3PX -0.00076 -0.00743 -0.01886 -0.00239 0.00261 148 3PY -0.00062 -0.01042 -0.01470 -0.00202 0.00219 149 3PZ -0.00014 0.00472 -0.00033 -0.00035 -0.00074 150 4XX -0.00006 -0.00054 -0.00078 -0.00004 0.00019 151 4YY -0.00005 -0.00042 -0.00098 0.00003 -0.00001 152 4ZZ -0.00002 -0.00047 -0.00064 0.00027 -0.00046 153 4XY 0.00002 0.00061 0.00065 -0.00008 0.00010 154 4XZ 0.00000 0.00011 0.00008 0.00003 -0.00007 155 4YZ -0.00004 -0.00042 -0.00094 0.00002 -0.00016 156 20 C 1S 0.00023 0.00073 0.00353 -0.00033 0.00022 157 2S -0.00051 -0.00276 -0.01131 0.00094 -0.00182 158 2PX -0.00017 -0.00011 -0.00830 0.00176 -0.00336 159 2PY -0.00003 0.00447 -0.00241 0.00325 -0.00535 160 2PZ 0.00028 0.00364 0.01294 0.00007 0.00034 161 3S -0.00060 -0.00574 -0.01507 0.00114 -0.00173 162 3PX -0.00027 -0.00090 -0.00509 -0.00079 0.00128 163 3PY -0.00008 -0.00105 -0.00195 0.00158 -0.00366 164 3PZ -0.00010 0.00169 0.00515 -0.00090 0.00153 165 4XX -0.00009 -0.00050 -0.00103 -0.00051 0.00112 166 4YY 0.00007 0.00032 0.00102 0.00036 -0.00095 167 4ZZ 0.00002 0.00020 0.00058 0.00017 -0.00024 168 4XY -0.00001 0.00019 0.00010 -0.00013 0.00066 169 4XZ 0.00000 -0.00032 0.00005 0.00008 -0.00028 170 4YZ -0.00003 -0.00055 0.00021 -0.00028 0.00035 171 21 H 1S -0.00034 -0.00241 -0.00353 -0.00206 0.00422 172 2S -0.00041 -0.00154 -0.00168 -0.00382 0.00747 173 22 H 1S 0.00020 0.00142 0.00404 0.00087 -0.00076 174 2S 0.00064 0.00336 0.00884 0.00145 -0.00189 175 23 O 1S -0.00030 0.00171 -0.00532 0.00129 -0.00334 176 2S 0.00033 -0.00395 0.01031 -0.00361 0.00747 177 2PX -0.00129 -0.01257 -0.01449 -0.01063 0.02737 178 2PY 0.00070 -0.00546 0.02173 -0.00086 -0.00524 179 2PZ -0.00040 -0.00302 -0.00420 -0.00099 -0.00132 180 3S 0.00233 -0.00380 0.02418 -0.00374 0.01798 181 3PX -0.00051 -0.00974 -0.01041 -0.00721 0.02157 182 3PY 0.00032 -0.00420 0.01408 -0.00040 -0.00458 183 3PZ -0.00070 -0.00007 0.00059 -0.00208 0.00061 184 4XX -0.00002 -0.00110 -0.00164 0.00008 -0.00081 185 4YY -0.00012 0.00128 -0.00067 -0.00032 -0.00013 186 4ZZ -0.00017 -0.00011 -0.00030 -0.00026 -0.00067 187 4XY -0.00004 -0.00011 -0.00039 0.00039 -0.00135 188 4XZ -0.00001 0.00006 -0.00028 -0.00007 -0.00009 189 4YZ 0.00004 0.00090 0.00125 0.00005 0.00011 126 127 128 129 130 126 2PX 0.38944 127 2PY 0.00526 0.42584 128 2PZ -0.02647 -0.00358 0.35073 129 3S 0.00433 0.02339 -0.00598 0.27551 130 3PX 0.15541 -0.00884 0.04144 -0.01156 0.07833 131 3PY -0.01485 0.13742 0.00296 0.01846 -0.00832 132 3PZ 0.04229 0.00239 0.21445 0.00072 0.04665 133 4XX -0.00046 0.01452 -0.00068 -0.00044 -0.00008 134 4YY 0.00372 -0.01152 -0.00164 -0.00254 0.00138 135 4ZZ 0.00009 0.00391 0.00081 -0.00856 -0.00048 136 4XY 0.01119 0.00342 -0.01229 0.00632 0.00185 137 4XZ -0.00067 -0.00847 -0.00070 -0.00738 -0.00002 138 4YZ -0.01235 -0.00178 -0.00676 -0.00222 -0.00613 139 18 H 1S 0.19310 0.14940 -0.09748 0.11509 0.06152 140 2S 0.17511 0.12964 -0.08743 0.04511 0.05296 141 19 O 1S 0.00127 -0.00023 0.00414 -0.00455 0.00268 142 2S -0.00126 0.00143 -0.00615 0.01072 -0.00584 143 2PX -0.02313 0.00063 -0.02629 0.03243 -0.02424 144 2PY -0.00439 -0.00069 0.00108 0.03311 -0.02396 145 2PZ -0.00190 -0.00059 -0.00258 0.01262 0.00024 146 3S -0.01050 -0.00049 -0.03722 0.01971 -0.01758 147 3PX -0.01937 -0.00228 -0.02821 0.02416 -0.01993 148 3PY -0.00639 0.00075 -0.00018 0.02708 -0.01928 149 3PZ 0.00025 -0.00096 0.00060 0.01214 0.00025 150 4XX 0.00069 0.00019 0.00232 0.00040 0.00060 151 4YY 0.00040 0.00011 0.00139 0.00063 -0.00033 152 4ZZ 0.00072 0.00047 0.00078 -0.00149 0.00097 153 4XY -0.00067 -0.00020 -0.00129 0.00155 -0.00125 154 4XZ 0.00037 -0.00004 0.00026 -0.00052 0.00052 155 4YZ 0.00014 0.00023 0.00022 0.00026 0.00015 156 20 C 1S -0.00127 0.00138 -0.00008 0.00294 -0.00201 157 2S 0.00457 -0.00076 0.00212 -0.00679 0.00404 158 2PX 0.00675 -0.00272 0.00193 -0.01867 0.00882 159 2PY 0.00857 -0.00410 -0.00691 -0.02007 0.01209 160 2PZ -0.00475 0.00064 -0.00843 -0.00643 -0.00182 161 3S 0.00627 -0.01145 -0.00356 -0.00698 0.00410 162 3PX -0.00098 -0.00584 0.00095 -0.00146 0.00038 163 3PY 0.00613 -0.00228 -0.00327 0.00221 -0.00049 164 3PZ -0.00805 0.00167 -0.00583 0.00814 -0.00785 165 4XX -0.00221 0.00111 -0.00006 0.00401 -0.00227 166 4YY 0.00174 -0.00033 0.00072 0.00021 0.00061 167 4ZZ 0.00072 -0.00013 -0.00054 -0.00434 0.00182 168 4XY -0.00062 0.00043 0.00103 -0.00108 0.00060 169 4XZ 0.00060 0.00024 0.00059 0.00090 -0.00006 170 4YZ -0.00029 0.00044 0.00131 0.00368 -0.00207 171 21 H 1S -0.00883 0.00333 -0.00039 0.01976 -0.01024 172 2S -0.01736 0.00406 -0.00177 0.03091 -0.01777 173 22 H 1S 0.00176 -0.00108 -0.00306 -0.01791 0.00645 174 2S 0.00649 0.00010 0.00018 -0.03064 0.01432 175 23 O 1S 0.00786 -0.00278 0.00033 -0.00221 0.00310 176 2S -0.01419 0.00733 0.00296 -0.00157 -0.00164 177 2PX -0.04397 0.01897 0.01279 0.04393 -0.02979 178 2PY 0.00445 0.00059 0.00379 0.05515 -0.02880 179 2PZ 0.00185 0.00260 0.01763 0.07130 -0.03277 180 3S -0.06140 0.01306 -0.01752 0.01685 -0.02939 181 3PX -0.04381 0.01195 0.00240 0.03509 -0.02876 182 3PY 0.00854 -0.00104 0.00457 0.03692 -0.01710 183 3PZ 0.00325 0.00273 0.01950 0.05325 -0.02253 184 4XX 0.00286 -0.00050 0.00080 -0.00013 0.00134 185 4YY 0.00122 0.00003 0.00110 -0.00358 0.00235 186 4ZZ 0.00185 0.00051 0.00169 -0.00017 0.00067 187 4XY 0.00209 -0.00059 -0.00030 -0.00090 0.00078 188 4XZ 0.00035 -0.00002 0.00010 0.00119 -0.00051 189 4YZ -0.00024 -0.00034 -0.00089 -0.00220 0.00090 131 132 133 134 135 131 3PY 0.05821 132 3PZ 0.00033 0.14297 133 4XX 0.00361 -0.00014 0.00099 134 4YY -0.00281 -0.00047 -0.00040 0.00088 135 4ZZ -0.00002 0.00036 0.00026 0.00001 0.00081 136 4XY 0.00037 -0.00564 0.00007 -0.00004 -0.00014 137 4XZ -0.00265 -0.00025 -0.00024 0.00032 0.00007 138 4YZ -0.00023 -0.00633 -0.00013 0.00001 0.00017 139 18 H 1S 0.04592 -0.03080 0.00471 -0.00243 -0.00321 140 2S 0.02970 -0.02556 0.00480 -0.00209 -0.00026 141 19 O 1S 0.00246 0.00258 -0.00007 -0.00007 0.00004 142 2S -0.00627 -0.00283 0.00028 0.00006 -0.00009 143 2PX -0.01113 -0.02079 -0.00028 0.00029 0.00035 144 2PY -0.00973 0.01206 0.00006 -0.00041 -0.00023 145 2PZ 0.00280 -0.00824 -0.00002 -0.00012 0.00010 146 3S -0.00824 -0.02366 -0.00008 0.00036 0.00008 147 3PX -0.00929 -0.02119 -0.00026 0.00019 0.00019 148 3PY -0.00640 0.00770 0.00001 -0.00036 -0.00009 149 3PZ 0.00105 -0.00433 -0.00004 -0.00004 0.00010 150 4XX 0.00036 0.00162 0.00001 -0.00002 0.00002 151 4YY -0.00046 0.00147 0.00002 -0.00003 -0.00001 152 4ZZ 0.00022 0.00038 0.00009 -0.00005 -0.00001 153 4XY -0.00061 -0.00090 -0.00006 0.00006 0.00001 154 4XZ 0.00009 0.00007 0.00000 0.00000 0.00000 155 4YZ 0.00008 0.00003 0.00004 -0.00003 0.00000 156 20 C 1S 0.00102 -0.00008 -0.00012 -0.00002 -0.00014 157 2S -0.00317 0.00239 0.00039 -0.00017 0.00022 158 2PX -0.00791 0.00163 0.00061 -0.00036 0.00006 159 2PY -0.00373 -0.00664 0.00041 0.00032 0.00037 160 2PZ -0.00068 -0.00950 -0.00046 0.00010 0.00008 161 3S -0.00691 -0.00106 0.00019 -0.00016 0.00015 162 3PX -0.00359 0.00087 -0.00003 0.00001 -0.00008 163 3PY -0.00362 0.00038 0.00019 0.00008 0.00008 164 3PZ 0.00246 -0.00580 -0.00064 0.00017 0.00041 165 4XX 0.00133 -0.00007 -0.00015 0.00008 0.00009 166 4YY -0.00003 0.00091 0.00010 -0.00004 -0.00002 167 4ZZ -0.00098 -0.00083 0.00005 -0.00003 -0.00005 168 4XY 0.00137 0.00044 -0.00007 0.00004 0.00007 169 4XZ 0.00039 0.00059 0.00003 -0.00002 -0.00001 170 4YZ 0.00065 0.00190 -0.00008 0.00001 0.00002 171 21 H 1S 0.00642 0.00017 -0.00056 0.00032 0.00024 172 2S 0.00905 -0.00133 -0.00104 0.00053 0.00033 173 22 H 1S -0.00456 -0.00458 0.00015 -0.00010 -0.00016 174 2S -0.00635 -0.00251 0.00070 -0.00022 -0.00071 175 23 O 1S -0.00642 0.00143 0.00023 0.00011 0.00011 176 2S 0.01457 -0.00137 -0.00044 -0.00010 0.00019 177 2PX 0.03404 0.00727 -0.00349 0.00128 0.00175 178 2PY 0.00125 0.01493 0.00017 -0.00049 -0.00080 179 2PZ 0.01417 0.02851 -0.00069 0.00062 0.00126 180 3S 0.02592 -0.02044 -0.00067 -0.00047 -0.00071 181 3PX 0.02476 -0.00026 -0.00246 0.00078 0.00101 182 3PY -0.00123 0.01218 0.00014 -0.00037 -0.00044 183 3PZ 0.01261 0.02451 -0.00115 0.00068 0.00118 184 4XX -0.00019 0.00130 0.00011 0.00001 0.00002 185 4YY -0.00061 0.00019 0.00000 0.00004 0.00006 186 4ZZ -0.00030 0.00134 -0.00002 -0.00003 0.00008 187 4XY -0.00127 0.00025 0.00017 -0.00007 -0.00007 188 4XZ -0.00004 0.00044 0.00005 0.00000 -0.00003 189 4YZ -0.00051 -0.00126 -0.00003 0.00001 -0.00005 136 137 138 139 140 136 4XY 0.00146 137 4XZ -0.00026 0.00054 138 4YZ -0.00040 0.00005 0.00087 139 18 H 1S 0.01271 -0.00626 -0.00649 0.21538 140 2S 0.01187 -0.00422 -0.00597 0.16973 0.15412 141 19 O 1S -0.00036 0.00004 -0.00003 -0.00105 -0.00271 142 2S 0.00070 -0.00009 -0.00015 0.00251 0.00670 143 2PX 0.00165 -0.00070 -0.00064 0.00234 0.00932 144 2PY 0.00008 -0.00050 0.00003 -0.00018 0.00689 145 2PZ -0.00022 0.00028 -0.00060 -0.00147 -0.00486 146 3S 0.00298 -0.00029 0.00101 0.00743 0.01532 147 3PX 0.00179 -0.00054 -0.00017 0.00278 0.00864 148 3PY 0.00024 -0.00050 0.00015 -0.00017 0.00506 149 3PZ -0.00025 0.00017 -0.00071 -0.00077 -0.00295 150 4XX -0.00012 -0.00001 -0.00005 -0.00031 -0.00063 151 4YY -0.00007 0.00000 -0.00007 -0.00014 0.00010 152 4ZZ -0.00007 0.00002 -0.00011 0.00015 0.00015 153 4XY 0.00009 -0.00002 0.00001 0.00012 0.00044 154 4XZ -0.00001 0.00001 -0.00001 0.00001 -0.00010 155 4YZ -0.00001 0.00000 -0.00006 0.00010 0.00010 156 20 C 1S 0.00006 -0.00009 0.00013 0.00007 -0.00004 157 2S -0.00016 0.00007 -0.00040 0.00082 0.00193 158 2PX -0.00018 0.00032 -0.00049 0.00088 0.00386 159 2PY 0.00060 0.00040 -0.00057 0.00340 0.00544 160 2PZ 0.00028 -0.00012 0.00054 0.00012 0.00044 161 3S -0.00005 0.00020 -0.00029 -0.00052 0.00094 162 3PX -0.00008 0.00016 -0.00014 -0.00204 -0.00121 163 3PY 0.00047 0.00010 -0.00026 0.00264 0.00544 164 3PZ 0.00022 -0.00024 0.00057 -0.00164 -0.00227 165 4XX 0.00004 -0.00009 0.00006 -0.00034 -0.00086 166 4YY -0.00004 0.00007 -0.00004 0.00014 0.00031 167 4ZZ 0.00001 0.00001 -0.00003 0.00046 0.00073 168 4XY -0.00007 0.00000 0.00008 -0.00051 -0.00122 169 4XZ -0.00001 0.00000 -0.00002 0.00013 0.00011 170 4YZ -0.00004 -0.00005 0.00011 -0.00037 -0.00042 171 21 H 1S 0.00012 -0.00035 0.00030 -0.00175 -0.00413 172 2S 0.00022 -0.00047 0.00064 -0.00420 -0.00746 173 22 H 1S 0.00007 0.00008 -0.00005 0.00138 0.00275 174 2S -0.00003 0.00028 -0.00037 0.00331 0.00528 175 23 O 1S 0.00015 0.00008 -0.00035 0.00193 0.00380 176 2S -0.00030 -0.00025 0.00056 -0.00321 -0.00777 177 2PX -0.00039 -0.00157 0.00235 -0.01312 -0.02874 178 2PY 0.00003 -0.00030 0.00055 0.00091 0.00673 179 2PZ -0.00039 -0.00023 0.00099 -0.00622 -0.00653 180 3S -0.00105 0.00000 0.00266 -0.01666 -0.02493 181 3PX -0.00048 -0.00090 0.00222 -0.01378 -0.02486 182 3PY 0.00009 -0.00023 0.00028 0.00189 0.00629 183 3PZ -0.00040 -0.00033 0.00080 -0.00519 -0.00705 184 4XX 0.00005 0.00001 -0.00018 0.00089 0.00109 185 4YY -0.00002 0.00000 -0.00009 0.00023 0.00013 186 4ZZ 0.00001 -0.00005 -0.00003 0.00045 0.00074 187 4XY 0.00002 0.00004 -0.00012 0.00071 0.00157 188 4XZ -0.00001 -0.00002 -0.00002 0.00014 0.00023 189 4YZ 0.00001 0.00001 0.00001 0.00006 -0.00002 141 142 143 144 145 141 19 O 1S 2.07574 142 2S -0.17677 0.49703 143 2PX 0.01560 -0.03435 0.60699 144 2PY 0.03787 -0.06833 0.02637 0.66108 145 2PZ 0.00175 -0.00977 0.12482 -0.05398 0.76269 146 3S -0.25001 0.59904 -0.06671 -0.22072 0.01538 147 3PX 0.00886 -0.01915 0.36987 0.03456 0.14692 148 3PY 0.02529 -0.04615 0.04173 0.42579 -0.05520 149 3PZ 0.00159 -0.00857 0.12906 -0.05700 0.51416 150 4XX -0.01615 -0.00108 0.01571 -0.00384 0.00195 151 4YY -0.01239 -0.00876 -0.00304 0.03946 -0.00533 152 4ZZ -0.01251 -0.00870 -0.00422 -0.00491 0.00005 153 4XY 0.00175 -0.00385 0.02485 0.01036 0.00345 154 4XZ 0.00345 -0.00735 0.00169 -0.00087 0.01090 155 4YZ -0.00123 0.00245 0.00420 0.00034 0.02937 156 20 C 1S 0.00397 -0.00796 0.02476 -0.06122 -0.02475 157 2S -0.00223 0.00434 -0.04936 0.13505 0.05054 158 2PX -0.01683 0.04146 -0.05167 0.14882 0.05333 159 2PY 0.02926 -0.06931 0.12584 -0.22024 -0.13584 160 2PZ 0.01440 -0.03427 0.05260 -0.13649 -0.04614 161 3S 0.02845 -0.07199 -0.02775 0.09670 0.03537 162 3PX 0.00403 -0.00868 -0.00622 0.05415 0.03973 163 3PY 0.00280 -0.00238 0.04853 -0.01077 -0.07168 164 3PZ -0.00200 0.00447 0.04812 -0.04743 0.04321 165 4XX 0.00273 -0.00595 0.02191 0.00162 0.00872 166 4YY -0.00629 0.01486 -0.01478 -0.00439 0.01700 167 4ZZ 0.00219 -0.00423 -0.00502 -0.00040 -0.02862 168 4XY 0.00412 -0.00965 -0.00608 -0.02050 -0.01822 169 4XZ 0.00157 -0.00387 0.00065 -0.01207 0.00484 170 4YZ -0.00482 0.01149 -0.01727 0.02127 -0.01359 171 21 H 1S 0.01143 -0.02753 0.05566 -0.01366 0.03193 172 2S 0.00765 -0.01928 0.09613 -0.03259 0.07592 173 22 H 1S 0.00811 -0.01796 -0.01594 -0.01284 -0.07974 174 2S 0.00318 -0.00567 -0.05976 -0.02728 -0.17705 175 23 O 1S 0.00092 -0.00153 0.00558 0.01197 -0.00869 176 2S -0.00153 0.00309 -0.01084 -0.03070 0.01749 177 2PX 0.00558 -0.01084 -0.02032 -0.00020 -0.01058 178 2PY -0.01197 0.03070 0.00019 0.13283 -0.00989 179 2PZ -0.00869 0.01749 -0.01059 0.00989 -0.00779 180 3S -0.01362 0.02778 -0.04091 -0.06421 0.06741 181 3PX 0.00773 -0.01672 -0.01661 0.00140 -0.02520 182 3PY -0.00532 0.01395 -0.00246 0.10449 -0.01654 183 3PZ -0.00947 0.01956 -0.01734 0.00583 -0.00023 184 4XX 0.00054 -0.00096 0.00283 -0.00315 0.00008 185 4YY 0.00035 -0.00116 -0.00043 0.00277 0.00106 186 4ZZ -0.00031 0.00083 -0.00006 -0.00089 -0.00471 187 4XY -0.00079 0.00193 0.00062 0.00382 0.00054 188 4XZ -0.00012 0.00047 -0.00110 0.00271 0.00104 189 4YZ 0.00055 -0.00122 0.00017 -0.00068 -0.00137 146 147 148 149 150 146 3S 0.78378 147 3PX -0.03873 0.23649 148 3PY -0.14331 0.03478 0.27752 149 3PZ 0.01184 0.12495 -0.04816 0.35381 150 4XX -0.00245 0.00902 -0.00150 0.00267 0.00107 151 4YY -0.01942 -0.00095 0.02494 -0.00518 -0.00028 152 4ZZ -0.01016 -0.00271 -0.00335 -0.00013 0.00000 153 4XY -0.00643 0.01494 0.00747 0.00382 0.00042 154 4XZ -0.00733 0.00178 -0.00085 0.00715 -0.00005 155 4YZ 0.00260 0.00529 -0.00054 0.01918 0.00005 156 20 C 1S 0.02192 0.00612 -0.03576 -0.00806 0.00010 157 2S -0.05771 -0.01383 0.07829 0.01750 -0.00081 158 2PX 0.02490 -0.03280 0.08425 0.01593 -0.01036 159 2PY -0.03653 0.04782 -0.13284 -0.06850 0.00286 160 2PZ -0.02564 0.01392 -0.08197 -0.04154 0.00020 161 3S -0.13646 -0.00389 0.05698 0.01002 0.00039 162 3PX -0.01805 -0.00246 0.03099 0.02006 -0.00348 163 3PY 0.00579 0.01933 -0.00149 -0.04210 0.00090 164 3PZ 0.01389 0.02756 -0.02838 0.02798 0.00083 165 4XX -0.00886 0.01435 0.00197 0.00807 0.00105 166 4YY 0.02373 -0.00803 -0.00376 0.01124 -0.00068 167 4ZZ -0.00808 -0.00571 -0.00003 -0.02075 -0.00034 168 4XY -0.00744 -0.00689 -0.01283 -0.01158 -0.00006 169 4XZ -0.00166 0.00054 -0.00731 0.00368 0.00039 170 4YZ 0.01039 -0.01080 0.01380 -0.01136 -0.00035 171 21 H 1S -0.04430 0.04535 -0.00455 0.03211 0.00710 172 2S -0.01807 0.06925 -0.01535 0.06620 0.00693 173 22 H 1S -0.04363 -0.02002 -0.00880 -0.06952 -0.00187 174 2S -0.02099 -0.05547 -0.01755 -0.13408 -0.00334 175 23 O 1S -0.01362 0.00773 0.00532 -0.00947 0.00054 176 2S 0.02778 -0.01672 -0.01395 0.01956 -0.00096 177 2PX -0.04090 -0.01660 0.00245 -0.01733 0.00282 178 2PY 0.06421 -0.00140 0.10449 -0.00583 0.00315 179 2PZ 0.06742 -0.02520 0.01654 -0.00023 0.00008 180 3S 0.08982 -0.03337 -0.03351 0.05601 -0.00189 181 3PX -0.03337 -0.01504 0.00365 -0.02224 0.00161 182 3PY 0.03351 -0.00365 0.07945 -0.01081 0.00163 183 3PZ 0.05602 -0.02224 0.01081 0.00334 0.00041 184 4XX -0.00189 0.00162 -0.00163 0.00041 0.00042 185 4YY -0.00573 0.00042 0.00040 0.00014 -0.00027 186 4ZZ 0.00123 -0.00051 -0.00025 -0.00356 0.00004 187 4XY 0.00248 0.00099 0.00289 0.00072 0.00010 188 4XZ 0.00043 -0.00062 0.00170 0.00058 -0.00005 189 4YZ -0.00219 0.00076 -0.00080 -0.00068 0.00001 151 152 153 154 155 151 4YY 0.00280 152 4ZZ -0.00007 0.00072 153 4XY 0.00039 -0.00028 0.00151 154 4XZ 0.00002 -0.00002 0.00010 0.00050 155 4YZ -0.00003 0.00006 0.00002 0.00036 0.00134 156 20 C 1S -0.00706 0.00004 0.00292 0.00128 -0.00380 157 2S 0.01317 0.00007 -0.00544 -0.00175 0.00696 158 2PX 0.01109 0.00089 0.00404 0.00244 0.00546 159 2PY -0.00937 0.00023 0.00154 0.00103 -0.00606 160 2PZ -0.01012 0.00802 0.00329 -0.00251 0.00245 161 3S 0.00980 0.00231 -0.00419 -0.00071 0.00532 162 3PX 0.00390 0.00081 0.00190 0.00161 0.00270 163 3PY -0.00041 -0.00110 0.00180 -0.00024 -0.00271 164 3PZ -0.00373 0.00171 0.00215 -0.00052 0.00321 165 4XX 0.00000 -0.00049 0.00070 0.00013 0.00005 166 4YY -0.00038 -0.00031 -0.00053 0.00029 0.00058 167 4ZZ 0.00008 0.00065 0.00004 -0.00047 -0.00085 168 4XY -0.00072 0.00021 -0.00056 0.00002 -0.00077 169 4XZ -0.00090 0.00026 -0.00029 0.00001 0.00019 170 4YZ 0.00098 -0.00029 -0.00034 -0.00044 -0.00037 171 21 H 1S -0.00036 -0.00234 -0.00250 -0.00100 0.00019 172 2S -0.00289 -0.00295 0.00064 0.00035 0.00096 173 22 H 1S 0.00043 0.00544 -0.00027 -0.00288 0.00141 174 2S -0.00099 0.00539 -0.00093 -0.00340 -0.00385 175 23 O 1S 0.00035 -0.00031 0.00079 -0.00012 -0.00055 176 2S -0.00116 0.00083 -0.00193 0.00047 0.00122 177 2PX -0.00043 -0.00006 -0.00062 -0.00110 -0.00017 178 2PY -0.00277 0.00089 0.00382 -0.00271 -0.00069 179 2PZ 0.00106 -0.00471 -0.00053 0.00104 0.00137 180 3S -0.00573 0.00123 -0.00248 0.00043 0.00219 181 3PX 0.00042 -0.00051 -0.00099 -0.00062 -0.00076 182 3PY -0.00040 0.00025 0.00289 -0.00170 -0.00080 183 3PZ 0.00014 -0.00356 -0.00072 0.00058 0.00068 184 4XX -0.00027 0.00004 -0.00010 -0.00005 -0.00001 185 4YY 0.00085 -0.00017 -0.00011 0.00013 0.00013 186 4ZZ -0.00017 0.00012 -0.00004 -0.00007 -0.00005 187 4XY 0.00011 0.00004 -0.00025 -0.00004 0.00014 188 4XZ 0.00013 -0.00007 0.00004 0.00003 0.00003 189 4YZ -0.00013 0.00005 0.00014 -0.00003 -0.00031 156 157 158 159 160 156 20 C 1S 2.04971 157 2S -0.06450 0.34149 158 2PX 0.01452 -0.02656 0.42251 159 2PY 0.00000 0.00000 0.00000 0.29843 160 2PZ -0.01341 0.01986 0.04011 0.00000 0.42351 161 3S -0.14868 0.25560 -0.04051 0.00000 0.05642 162 3PX 0.00767 -0.01790 0.15682 0.00000 0.01731 163 3PY 0.00000 0.00000 0.00000 0.07138 0.00000 164 3PZ -0.01396 0.02515 0.00694 0.00000 0.13636 165 4XX -0.01769 0.00025 -0.02255 0.00000 -0.01145 166 4YY -0.01315 -0.01012 0.01680 0.00000 -0.01523 167 4ZZ -0.01728 -0.00125 0.00690 0.00000 0.02541 168 4XY 0.00000 0.00000 0.00000 0.02215 0.00000 169 4XZ -0.00058 0.00096 -0.01426 0.00000 0.00806 170 4YZ 0.00000 0.00000 0.00000 -0.01930 0.00000 171 21 H 1S -0.05954 0.12477 -0.26655 0.00000 -0.08215 172 2S -0.01408 0.03989 -0.21442 0.00000 -0.08824 173 22 H 1S -0.05886 0.11958 0.05211 0.00000 0.27020 174 2S -0.00970 0.02954 0.06721 0.00000 0.23479 175 23 O 1S 0.00397 -0.00223 -0.01683 -0.02926 0.01440 176 2S -0.00796 0.00434 0.04146 0.06931 -0.03427 177 2PX 0.02476 -0.04936 -0.05166 -0.12584 0.05260 178 2PY 0.06122 -0.13505 -0.14882 -0.22025 0.13649 179 2PZ -0.02475 0.05054 0.05332 0.13584 -0.04614 180 3S 0.02192 -0.05771 0.02490 0.03653 -0.02563 181 3PX 0.00612 -0.01383 -0.03280 -0.04782 0.01391 182 3PY 0.03576 -0.07829 -0.08425 -0.13285 0.08196 183 3PZ -0.00806 0.01750 0.01593 0.06851 -0.04154 184 4XX 0.00010 -0.00081 -0.01036 -0.00286 0.00020 185 4YY -0.00706 0.01317 0.01109 0.00937 -0.01012 186 4ZZ 0.00004 0.00007 0.00089 -0.00023 0.00802 187 4XY -0.00292 0.00544 -0.00404 0.00154 -0.00329 188 4XZ 0.00128 -0.00175 0.00244 -0.00103 -0.00251 189 4YZ 0.00380 -0.00696 -0.00546 -0.00606 -0.00245 161 162 163 164 165 161 3S 0.22657 162 3PX -0.01251 0.06343 163 3PY 0.00000 0.00000 0.02919 164 3PZ 0.02739 0.00435 0.00000 0.05832 165 4XX 0.00190 -0.00712 0.00000 -0.00038 0.00328 166 4YY -0.01228 0.00573 0.00000 -0.00375 -0.00122 167 4ZZ 0.00273 0.00141 0.00000 0.00350 -0.00162 168 4XY 0.00000 0.00000 0.00413 0.00000 0.00000 169 4XZ 0.00341 -0.00450 0.00000 0.00331 0.00045 170 4YZ 0.00000 0.00000 -0.00171 0.00000 0.00000 171 21 H 1S 0.10272 -0.09788 0.00000 -0.00726 0.01981 172 2S 0.03295 -0.07333 0.00000 -0.00386 0.02034 173 22 H 1S 0.11441 0.01396 0.00000 0.07960 -0.01145 174 2S 0.03769 0.01489 0.00000 0.04599 -0.01642 175 23 O 1S 0.02845 0.00403 -0.00280 -0.00200 0.00273 176 2S -0.07199 -0.00868 0.00238 0.00447 -0.00595 177 2PX -0.02774 -0.00622 -0.04853 0.04811 0.02191 178 2PY -0.09670 -0.05416 -0.01078 0.04743 -0.00162 179 2PZ 0.03537 0.03972 0.07168 0.04321 0.00872 180 3S -0.13646 -0.01805 -0.00578 0.01389 -0.00886 181 3PX -0.00389 -0.00246 -0.01933 0.02756 0.01435 182 3PY -0.05698 -0.03099 -0.00149 0.02839 -0.00197 183 3PZ 0.01003 0.02006 0.04210 0.02798 0.00807 184 4XX 0.00039 -0.00348 -0.00090 0.00083 0.00105 185 4YY 0.00981 0.00390 0.00041 -0.00373 0.00000 186 4ZZ 0.00231 0.00081 0.00110 0.00171 -0.00048 187 4XY 0.00419 -0.00190 0.00180 -0.00215 -0.00070 188 4XZ -0.00071 0.00161 0.00024 -0.00052 0.00013 189 4YZ -0.00532 -0.00270 -0.00271 -0.00321 -0.00005 166 167 168 169 170 166 4YY 0.00365 167 4ZZ -0.00163 0.00373 168 4XY 0.00000 0.00000 0.00265 169 4XZ -0.00044 -0.00020 0.00000 0.00101 170 4YZ 0.00000 0.00000 -0.00092 0.00000 0.00290 171 21 H 1S -0.01192 -0.01129 0.00000 0.00774 0.00000 172 2S -0.00681 -0.01479 0.00000 0.00641 0.00000 173 22 H 1S -0.01334 0.02158 0.00000 0.00266 0.00000 174 2S -0.01078 0.02668 0.00000 0.00001 0.00000 175 23 O 1S -0.00629 0.00219 -0.00412 0.00157 0.00482 176 2S 0.01486 -0.00423 0.00965 -0.00387 -0.01149 177 2PX -0.01478 -0.00502 0.00608 0.00065 0.01727 178 2PY 0.00439 0.00040 -0.02051 0.01207 0.02127 179 2PZ 0.01700 -0.02862 0.01822 0.00484 0.01360 180 3S 0.02373 -0.00808 0.00744 -0.00166 -0.01039 181 3PX -0.00803 -0.00570 0.00689 0.00054 0.01080 182 3PY 0.00376 0.00003 -0.01283 0.00731 0.01380 183 3PZ 0.01124 -0.02075 0.01158 0.00368 0.01136 184 4XX -0.00068 -0.00034 0.00006 0.00039 0.00035 185 4YY -0.00038 0.00008 0.00072 -0.00090 -0.00098 186 4ZZ -0.00031 0.00065 -0.00021 0.00026 0.00029 187 4XY 0.00053 -0.00004 -0.00056 0.00029 -0.00034 188 4XZ 0.00029 -0.00047 -0.00002 0.00001 0.00044 189 4YZ -0.00058 0.00085 -0.00077 -0.00019 -0.00037 171 172 173 174 175 171 21 H 1S 0.22416 172 2S 0.17528 0.16293 173 22 H 1S -0.04248 -0.08077 0.22505 174 2S -0.09127 -0.12064 0.19519 0.21976 175 23 O 1S 0.01143 0.00765 0.00811 0.00318 2.07574 176 2S -0.02753 -0.01928 -0.01796 -0.00567 -0.17677 177 2PX 0.05566 0.09613 -0.01594 -0.05976 0.01560 178 2PY 0.01366 0.03260 0.01284 0.02728 -0.03787 179 2PZ 0.03193 0.07592 -0.07974 -0.17705 0.00175 180 3S -0.04430 -0.01807 -0.04363 -0.02099 -0.25001 181 3PX 0.04535 0.06925 -0.02002 -0.05547 0.00886 182 3PY 0.00456 0.01535 0.00880 0.01754 -0.02529 183 3PZ 0.03211 0.06620 -0.06952 -0.13408 0.00159 184 4XX 0.00710 0.00693 -0.00187 -0.00334 -0.01615 185 4YY -0.00036 -0.00289 0.00043 -0.00099 -0.01239 186 4ZZ -0.00234 -0.00295 0.00544 0.00539 -0.01251 187 4XY 0.00250 -0.00064 0.00027 0.00093 -0.00175 188 4XZ -0.00100 0.00035 -0.00288 -0.00340 0.00345 189 4YZ -0.00019 -0.00096 -0.00141 0.00385 0.00123 176 177 178 179 180 176 2S 0.49703 177 2PX -0.03435 0.60698 178 2PY 0.06833 -0.02638 0.66108 179 2PZ -0.00977 0.12482 0.05398 0.76270 180 3S 0.59904 -0.06672 0.22071 0.01537 0.78378 181 3PX -0.01915 0.36986 -0.03457 0.14691 -0.03874 182 3PY 0.04614 -0.04173 0.42579 0.05521 0.14331 183 3PZ -0.00857 0.12906 0.05701 0.51416 0.01184 184 4XX -0.00108 0.01571 0.00384 0.00195 -0.00245 185 4YY -0.00876 -0.00304 -0.03946 -0.00533 -0.01942 186 4ZZ -0.00870 -0.00422 0.00491 0.00005 -0.01016 187 4XY 0.00385 -0.02485 0.01036 -0.00345 0.00643 188 4XZ -0.00735 0.00169 0.00087 0.01090 -0.00733 189 4YZ -0.00245 -0.00420 0.00034 -0.02937 -0.00260 181 182 183 184 185 181 3PX 0.23649 182 3PY -0.03479 0.27752 183 3PZ 0.12494 0.04817 0.35381 184 4XX 0.00902 0.00150 0.00267 0.00107 185 4YY -0.00095 -0.02494 -0.00518 -0.00028 0.00280 186 4ZZ -0.00271 0.00335 -0.00013 0.00000 -0.00007 187 4XY -0.01493 0.00747 -0.00382 -0.00042 -0.00039 188 4XZ 0.00178 0.00085 0.00715 -0.00005 0.00002 189 4YZ -0.00529 -0.00054 -0.01918 -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 2.05302 2 2S -0.01117 0.30961 3 2PX 0.00000 0.00000 0.38956 4 2PY 0.00000 0.00000 0.00000 0.41078 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38513 6 3S -0.04060 0.24167 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09082 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09050 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09718 10 4XX -0.00109 -0.00495 0.00000 0.00000 0.00000 11 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 12 4ZZ -0.00108 -0.00492 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 18 2PX 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 19 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 20 2PZ 0.00000 -0.00002 -0.00004 -0.00002 0.00000 21 3S -0.00002 -0.00116 -0.00075 -0.00358 0.00056 22 3PX 0.00000 -0.00030 -0.00002 -0.00022 -0.00024 23 3PY 0.00006 -0.00205 -0.00145 -0.00400 -0.00028 24 3PZ -0.00001 -0.00028 -0.00020 -0.00019 -0.00022 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 31 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00008 0.00010 0.00014 0.00014 33 4 C 1S 0.00000 -0.00014 -0.00074 -0.00013 -0.00026 34 2S -0.00015 0.00361 0.01636 0.00259 0.00620 35 2PX -0.00062 0.01282 0.02418 0.00724 0.01616 36 2PY -0.00012 0.00261 0.00848 -0.00075 0.00307 37 2PZ -0.00033 0.00689 0.01975 0.00302 0.00168 38 3S 0.00087 0.00421 0.02068 0.00535 0.00282 39 3PX 0.00004 0.00380 0.00413 0.00360 0.01039 40 3PY -0.00021 0.00123 0.00516 0.00112 0.00267 41 3PZ -0.00008 0.00596 0.01143 0.00177 -0.00111 42 4XX -0.00004 0.00097 -0.00051 0.00050 0.00128 43 4YY 0.00000 -0.00020 -0.00036 -0.00001 -0.00014 44 4ZZ 0.00000 -0.00012 -0.00010 0.00005 -0.00030 45 4XY -0.00002 0.00041 0.00056 0.00013 0.00038 46 4XZ -0.00005 0.00104 0.00161 0.00044 0.00002 47 4YZ -0.00001 0.00016 0.00028 0.00006 0.00002 48 5 H 1S 0.00000 -0.00015 -0.00022 0.00000 -0.00042 49 2S 0.00021 -0.00278 -0.00302 -0.00001 -0.00676 50 6 H 1S -0.00180 0.02859 0.00005 0.09912 0.00004 51 2S -0.00126 0.01167 0.00006 0.06378 0.00006 52 7 C 1S 0.00000 -0.00012 0.00000 -0.00013 -0.00091 53 2S -0.00013 0.00326 0.00011 0.00256 0.01933 54 2PX 0.00000 0.00007 0.00050 0.00004 0.00035 55 2PY -0.00010 0.00236 0.00006 -0.00070 0.00991 56 2PZ -0.00094 0.02109 0.00036 0.00986 0.05980 57 3S 0.00063 0.00252 0.00023 0.00561 0.02730 58 3PX 0.00000 0.00004 0.00120 0.00002 0.00026 59 3PY -0.00022 0.00198 0.00009 0.00006 0.00641 60 3PZ -0.00064 0.01612 0.00000 0.00566 0.02755 61 4XX 0.00000 -0.00023 0.00000 -0.00003 -0.00056 62 4YY 0.00000 -0.00017 0.00000 -0.00001 -0.00042 63 4ZZ -0.00007 0.00193 0.00005 0.00092 0.00137 64 4XY 0.00000 0.00000 0.00005 0.00000 0.00001 65 4XZ 0.00000 0.00002 0.00099 0.00001 0.00003 66 4YZ -0.00003 0.00061 0.00001 0.00016 0.00121 67 8 H 1S 0.00000 -0.00013 -0.00011 0.00000 -0.00036 68 2S 0.00016 -0.00282 -0.00274 -0.00003 -0.00481 69 9 H 1S 0.00000 -0.00014 -0.00007 0.00000 -0.00041 70 2S 0.00014 -0.00251 -0.00117 -0.00002 -0.00596 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00003 0.00000 -0.00009 -0.00005 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 -0.00012 0.00000 -0.00029 -0.00022 75 2PZ 0.00000 -0.00006 0.00000 -0.00006 -0.00007 76 3S -0.00001 -0.00067 -0.00002 -0.00320 -0.00056 77 3PX 0.00000 0.00000 -0.00022 -0.00001 0.00000 78 3PY 0.00007 -0.00183 -0.00001 -0.00407 -0.00221 79 3PZ 0.00000 -0.00081 0.00000 -0.00057 -0.00049 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00001 0.00000 0.00003 0.00004 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00008 0.00006 0.00012 0.00012 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00009 0.00001 0.00014 0.00016 90 13 C 1S 0.00000 -0.00017 -0.00095 -0.00024 -0.00025 91 2S -0.00020 0.00481 0.01895 0.00436 0.00528 92 2PX -0.00083 0.01582 0.02892 0.01089 0.01434 93 2PY -0.00023 0.00478 0.01400 -0.00065 0.00375 94 2PZ -0.00023 0.00444 0.01445 0.00306 -0.00014 95 3S 0.00107 0.00018 0.02071 0.00898 0.00235 96 3PX 0.00027 0.00758 0.00592 0.00541 0.00421 97 3PY -0.00026 0.00108 0.01066 0.00085 0.00323 98 3PZ 0.00006 0.00220 0.00631 0.00156 -0.00022 99 4XX -0.00004 0.00104 -0.00047 0.00092 0.00088 100 4YY 0.00000 -0.00025 -0.00043 -0.00010 -0.00012 101 4ZZ 0.00000 -0.00002 -0.00003 0.00001 -0.00009 102 4XY -0.00005 0.00073 0.00092 0.00001 0.00058 103 4XZ -0.00003 0.00058 0.00070 0.00047 0.00000 104 4YZ -0.00001 0.00020 0.00056 0.00000 0.00000 105 14 H 1S 0.00000 -0.00009 -0.00038 0.00000 -0.00010 106 2S 0.00015 -0.00190 -0.00682 0.00001 -0.00198 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00005 0.00000 -0.00013 0.00000 109 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 110 2PY 0.00000 -0.00013 0.00000 -0.00027 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 112 3S 0.00012 -0.00075 0.00000 -0.00063 0.00000 113 3PX 0.00000 0.00000 -0.00078 0.00000 0.00000 114 3PY 0.00017 -0.00016 0.00000 0.00301 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00003 0.00000 0.00008 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00009 -0.00015 -0.00023 -0.00004 126 2PX 0.00000 -0.00007 -0.00002 -0.00007 -0.00008 127 2PY 0.00000 -0.00026 -0.00033 -0.00048 -0.00008 128 2PZ 0.00000 -0.00002 -0.00007 -0.00002 -0.00001 129 3S -0.00002 -0.00152 0.00038 -0.00555 0.00026 130 3PX -0.00006 -0.00045 0.00031 -0.00073 -0.00012 131 3PY 0.00003 -0.00223 0.00004 -0.00461 0.00056 132 3PZ -0.00002 -0.00016 -0.00021 -0.00017 -0.00094 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00001 0.00003 0.00003 0.00001 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00002 0.00005 0.00006 0.00002 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00001 0.00002 0.00002 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00009 0.00025 0.00017 0.00008 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 143 2PX 0.00000 -0.00003 -0.00020 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3S 0.00001 -0.00047 -0.00202 0.00000 0.00006 147 3PX 0.00005 -0.00163 -0.00558 -0.00006 -0.00004 148 3PY 0.00000 -0.00003 -0.00005 -0.00006 -0.00001 149 3PZ 0.00001 -0.00012 -0.00042 -0.00001 0.00031 150 4XX 0.00000 0.00001 0.00009 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00003 0.00015 0.00002 0.00000 162 3PX 0.00000 0.00002 0.00006 0.00000 -0.00001 163 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 164 3PZ 0.00000 0.00001 0.00005 0.00001 0.00003 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 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 6 7 8 9 10 6 3S 0.37838 7 3PX 0.00000 0.07328 8 3PY 0.00000 0.00000 0.08221 9 3PZ 0.00000 0.00000 0.00000 0.08420 10 4XX -0.00405 0.00000 0.00000 0.00000 0.00139 11 4YY 0.00227 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00481 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00003 0.00003 0.00002 0.00000 17 2S -0.00068 -0.00073 -0.00102 -0.00035 0.00000 18 2PX 0.00020 -0.00013 0.00095 -0.00020 0.00000 19 2PY -0.00193 -0.00168 -0.00096 -0.00144 -0.00001 20 2PZ -0.00034 -0.00070 0.00041 0.00001 0.00000 21 3S -0.00200 -0.00096 -0.00490 0.00077 0.00004 22 3PX -0.00126 0.00002 -0.00048 -0.00077 -0.00002 23 3PY -0.00616 -0.00213 -0.00342 -0.00194 -0.00024 24 3PZ -0.00078 -0.00106 0.00039 -0.00087 0.00004 25 4XX -0.00003 0.00002 0.00004 0.00003 0.00000 26 4YY 0.00001 -0.00007 0.00002 -0.00004 0.00000 27 4ZZ 0.00003 0.00005 -0.00004 0.00002 0.00000 28 4XY 0.00005 0.00003 0.00009 0.00003 0.00000 29 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 30 4YZ 0.00006 0.00007 0.00005 -0.00002 0.00000 31 3 H 1S 0.00007 0.00011 -0.00004 0.00008 0.00000 32 2S 0.00085 0.00083 0.00003 0.00088 0.00001 33 4 C 1S 0.00029 -0.00043 -0.00011 -0.00048 -0.00003 34 2S 0.00342 0.01007 0.00253 0.00592 0.00088 35 2PX 0.01643 0.00618 0.00450 0.00983 -0.00013 36 2PY 0.00295 0.00562 -0.00121 0.00324 0.00044 37 2PZ 0.01301 0.01121 0.00284 -0.00312 0.00081 38 3S -0.01248 0.00918 0.00187 0.00082 0.00149 39 3PX -0.00511 -0.00099 0.00088 0.00592 0.00040 40 3PY 0.00221 0.00480 -0.00090 0.00306 0.00032 41 3PZ 0.00689 0.00748 0.00096 -0.00239 0.00057 42 4XX 0.00407 -0.00026 0.00099 0.00150 0.00004 43 4YY -0.00077 -0.00034 -0.00031 -0.00043 -0.00004 44 4ZZ -0.00212 -0.00017 -0.00054 -0.00073 -0.00002 45 4XY 0.00022 0.00004 0.00023 0.00014 -0.00003 46 4XZ 0.00091 0.00018 0.00020 -0.00006 -0.00008 47 4YZ 0.00011 0.00012 0.00007 0.00000 0.00000 48 5 H 1S -0.00493 -0.00206 -0.00019 -0.00281 0.00000 49 2S -0.02147 -0.00591 -0.00056 -0.01278 -0.00012 50 6 H 1S 0.04019 0.00006 0.05107 0.00004 -0.00104 51 2S 0.02262 0.00006 0.04846 0.00004 -0.00253 52 7 C 1S -0.00007 -0.00001 -0.00035 -0.00113 0.00000 53 2S 0.00229 0.00005 0.00281 0.01501 -0.00024 54 2PX -0.00007 0.00285 -0.00002 0.00034 0.00000 55 2PY 0.00181 0.00004 -0.00164 0.00727 -0.00002 56 2PZ 0.02078 0.00013 0.00296 0.02281 -0.00062 57 3S -0.01106 0.00011 0.00337 0.02165 -0.00091 58 3PX -0.00018 0.00375 -0.00002 0.00031 -0.00001 59 3PY 0.00260 0.00007 -0.00248 0.00545 -0.00019 60 3PZ -0.00023 -0.00008 -0.00065 0.00966 -0.00112 61 4XX -0.00091 -0.00001 0.00001 -0.00106 0.00001 62 4YY -0.00036 0.00000 -0.00029 -0.00064 0.00000 63 4ZZ 0.00262 0.00002 0.00048 0.00096 -0.00001 64 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 65 4XZ 0.00001 0.00049 0.00000 0.00001 0.00000 66 4YZ 0.00026 0.00000 0.00033 0.00022 -0.00001 67 8 H 1S -0.00123 0.00007 0.00007 -0.00310 0.00001 68 2S -0.00921 -0.00259 -0.00002 -0.00718 0.00028 69 9 H 1S -0.00181 0.00006 0.00006 -0.00257 0.00000 70 2S -0.00648 -0.00098 0.00010 -0.00928 0.00016 71 10 C 1S 0.00002 0.00000 0.00007 0.00004 0.00000 72 2S -0.00027 0.00000 -0.00095 -0.00072 0.00000 73 2PX 0.00001 -0.00044 0.00000 -0.00002 0.00000 74 2PY -0.00105 -0.00002 -0.00103 -0.00264 0.00000 75 2PZ 0.00042 0.00000 0.00224 -0.00064 0.00000 76 3S -0.00149 -0.00002 -0.00686 -0.00185 -0.00008 77 3PX 0.00004 -0.00155 0.00001 -0.00004 0.00000 78 3PY -0.00296 -0.00004 -0.00365 -0.00542 -0.00007 79 3PZ 0.00124 0.00001 0.00289 -0.00067 -0.00005 80 4XX 0.00000 0.00000 -0.00007 0.00007 0.00000 81 4YY 0.00001 0.00000 0.00003 -0.00002 0.00000 82 4ZZ 0.00001 0.00000 0.00011 -0.00003 0.00000 83 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00005 0.00000 0.00004 0.00012 0.00000 86 11 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 87 2S 0.00020 0.00001 -0.00016 0.00105 0.00001 88 12 H 1S 0.00001 -0.00003 -0.00008 0.00013 0.00000 89 2S 0.00036 -0.00009 -0.00001 0.00093 0.00000 90 13 C 1S -0.00033 -0.00109 -0.00053 -0.00028 -0.00005 91 2S 0.00593 0.01266 0.00510 0.00354 0.00114 92 2PX 0.02106 0.00601 0.00617 0.00645 -0.00054 93 2PY 0.00301 0.00895 -0.00112 0.00235 0.00084 94 2PZ 0.00578 0.00773 0.00172 -0.00121 0.00100 95 3S -0.02555 0.01244 0.00422 -0.00179 0.00198 96 3PX 0.00346 -0.00137 0.00199 0.00111 -0.00064 97 3PY -0.00083 0.00771 0.00106 0.00222 0.00057 98 3PZ 0.00154 0.00453 0.00072 -0.00110 0.00125 99 4XX 0.00165 -0.00021 0.00058 0.00069 0.00005 100 4YY -0.00058 -0.00057 -0.00044 -0.00018 -0.00004 101 4ZZ -0.00022 0.00029 -0.00014 -0.00034 -0.00004 102 4XY 0.00052 0.00011 0.00004 0.00015 -0.00001 103 4XZ 0.00021 0.00006 0.00007 0.00013 0.00002 104 4YZ 0.00010 0.00014 0.00004 0.00005 -0.00007 105 14 H 1S -0.00267 -0.00306 -0.00001 -0.00071 0.00003 106 2S -0.00980 -0.01162 -0.00001 -0.00320 0.00022 107 15 C 1S 0.00012 0.00000 0.00017 0.00000 0.00000 108 2S -0.00075 0.00000 -0.00016 0.00000 0.00000 109 2PX 0.00000 -0.00078 0.00000 0.00000 0.00000 110 2PY -0.00063 0.00000 0.00301 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 112 3S -0.00207 0.00000 0.00293 0.00000 -0.00003 113 3PX 0.00000 -0.00264 0.00000 0.00000 0.00000 114 3PY 0.00293 0.00000 0.01072 0.00000 -0.00008 115 3PZ 0.00000 0.00000 0.00000 -0.00153 0.00000 116 4XX -0.00003 0.00000 -0.00008 0.00000 0.00000 117 4YY 0.00001 0.00000 -0.00007 0.00000 0.00000 118 4ZZ -0.00001 0.00000 -0.00005 0.00000 0.00000 119 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 122 16 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 123 2S 0.00020 0.00000 -0.00026 0.00000 0.00000 124 17 C 1S 0.00002 0.00009 0.00005 0.00003 0.00000 125 2S -0.00078 -0.00144 -0.00124 -0.00045 0.00000 126 2PX -0.00164 -0.00024 -0.00059 -0.00075 -0.00001 127 2PY -0.00121 -0.00306 0.00013 -0.00075 -0.00001 128 2PZ -0.00008 -0.00047 0.00033 -0.00044 0.00002 129 3S -0.00352 0.00070 -0.00969 0.00009 -0.00009 130 3PX -0.00314 -0.00010 -0.00180 -0.00083 -0.00014 131 3PY -0.00119 -0.00149 -0.00162 0.00062 -0.00010 132 3PZ 0.00052 -0.00040 0.00067 -0.00312 0.00024 133 4XX 0.00001 0.00007 0.00003 0.00002 0.00000 134 4YY 0.00006 0.00005 0.00008 0.00001 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 136 4XY 0.00017 0.00006 0.00015 0.00006 0.00000 137 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 138 4YZ 0.00005 0.00007 0.00004 -0.00002 0.00000 139 18 H 1S 0.00008 0.00015 0.00004 0.00004 0.00000 140 2S 0.00125 0.00184 0.00093 0.00059 0.00001 141 19 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 142 2S 0.00037 0.00047 0.00010 -0.00006 0.00000 143 2PX -0.00311 -0.00311 -0.00023 -0.00019 0.00002 144 2PY -0.00008 0.00014 -0.00009 -0.00001 0.00000 145 2PZ -0.00049 -0.00014 -0.00004 0.00064 0.00000 146 3S 0.00023 -0.00002 0.00035 -0.00020 0.00004 147 3PX -0.01733 -0.01125 -0.00090 -0.00063 0.00061 148 3PY -0.00038 0.00047 -0.00037 -0.00006 -0.00001 149 3PZ -0.00263 -0.00074 -0.00016 0.00380 0.00002 150 4XX -0.00007 0.00039 0.00000 0.00001 0.00001 151 4YY 0.00012 -0.00014 0.00000 0.00002 0.00000 152 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 153 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 154 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 155 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00003 0.00003 -0.00002 -0.00001 0.00000 158 2PX 0.00014 0.00000 0.00001 -0.00005 0.00000 159 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 160 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 161 3S 0.00023 0.00050 -0.00004 -0.00006 0.00000 162 3PX -0.00006 -0.00005 -0.00031 -0.00012 -0.00001 163 3PY -0.00046 0.00022 0.00000 0.00002 -0.00001 164 3PZ 0.00019 0.00018 0.00007 0.00035 0.00000 165 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 166 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 168 4XY -0.00001 -0.00002 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00021 -0.00012 -0.00009 0.00000 0.00000 173 22 H 1S 0.00006 0.00000 0.00005 -0.00002 0.00000 174 2S 0.00180 0.00033 0.00087 -0.00049 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 -0.00017 0.00021 -0.00052 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 11 12 13 14 15 11 4YY 0.00185 12 4ZZ -0.00024 0.00144 13 4XY 0.00000 0.00000 0.00068 14 4XZ 0.00000 0.00000 0.00000 0.00116 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00001 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00029 -0.00015 0.00004 0.00000 0.00003 22 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 23 3PY 0.00047 -0.00007 0.00011 -0.00002 0.00005 24 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00002 0.00001 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 34 2S -0.00021 -0.00001 0.00044 0.00112 0.00018 35 2PX -0.00042 -0.00012 0.00050 0.00113 0.00036 36 2PY -0.00001 0.00014 0.00011 0.00050 0.00005 37 2PZ -0.00005 -0.00024 0.00050 0.00007 0.00005 38 3S -0.00105 0.00022 0.00026 0.00070 0.00007 39 3PX -0.00080 0.00014 0.00004 0.00011 0.00011 40 3PY -0.00017 -0.00001 0.00013 0.00016 0.00004 41 3PZ -0.00021 -0.00039 0.00013 -0.00004 0.00000 42 4XX -0.00002 -0.00006 -0.00003 -0.00008 0.00002 43 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 44 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 45 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 46 4XZ -0.00001 0.00000 0.00005 0.00004 0.00000 47 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 48 5 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 49 2S -0.00018 0.00070 -0.00001 0.00002 -0.00001 50 6 H 1S 0.00772 -0.00109 0.00001 0.00000 0.00001 51 2S 0.00694 -0.00278 0.00000 0.00000 0.00000 52 7 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00003 53 2S -0.00022 0.00203 0.00000 0.00002 0.00057 54 2PX 0.00000 0.00004 0.00004 0.00103 0.00001 55 2PY -0.00001 0.00101 0.00000 0.00001 0.00017 56 2PZ -0.00029 0.00094 0.00001 0.00003 0.00131 57 3S -0.00125 0.00358 0.00000 0.00002 0.00036 58 3PX 0.00000 0.00002 0.00004 0.00068 0.00000 59 3PY -0.00023 0.00076 0.00000 0.00000 0.00022 60 3PZ -0.00073 0.00106 0.00000 0.00001 0.00026 61 4XX 0.00000 0.00001 0.00000 0.00000 -0.00002 62 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 63 4ZZ -0.00006 0.00001 0.00000 0.00000 -0.00001 64 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 65 4XZ 0.00000 -0.00001 0.00002 -0.00013 0.00000 66 4YZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 67 8 H 1S 0.00000 0.00004 0.00000 0.00006 0.00000 68 2S -0.00011 0.00000 0.00000 0.00027 -0.00002 69 9 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 70 2S -0.00015 0.00020 0.00000 0.00022 -0.00002 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00001 0.00000 0.00000 0.00000 0.00001 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00005 -0.00001 0.00000 0.00000 0.00006 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 3S 0.00026 -0.00003 0.00000 0.00000 0.00007 77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00052 -0.00031 0.00000 0.00000 0.00019 79 3PZ 0.00001 0.00003 0.00000 0.00000 0.00002 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 90 13 C 1S 0.00000 0.00000 -0.00004 -0.00005 -0.00001 91 2S -0.00021 -0.00019 0.00077 0.00086 0.00023 92 2PX -0.00021 -0.00012 0.00091 0.00108 0.00059 93 2PY -0.00009 0.00002 0.00001 0.00053 0.00000 94 2PZ -0.00006 -0.00010 0.00056 0.00000 0.00000 95 3S -0.00141 0.00029 0.00036 0.00046 0.00009 96 3PX -0.00051 0.00068 0.00007 0.00014 0.00011 97 3PY -0.00017 -0.00019 -0.00002 0.00018 -0.00002 98 3PZ -0.00015 -0.00063 0.00012 0.00021 0.00004 99 4XX -0.00008 0.00000 -0.00005 -0.00001 0.00001 100 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 101 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 102 4XY 0.00000 -0.00006 0.00000 0.00000 0.00000 103 4XZ -0.00004 0.00000 0.00002 0.00001 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 106 2S -0.00021 0.00020 0.00000 -0.00005 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 114 3PY -0.00007 -0.00005 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00002 0.00000 0.00001 0.00000 0.00000 126 2PX 0.00002 0.00001 0.00000 0.00001 0.00001 127 2PY 0.00008 -0.00001 0.00008 0.00000 0.00002 128 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 129 3S 0.00042 -0.00008 0.00007 0.00000 0.00003 130 3PX 0.00006 0.00017 0.00001 0.00001 0.00003 131 3PY 0.00051 -0.00018 0.00011 0.00001 0.00003 132 3PZ 0.00001 -0.00012 0.00003 0.00005 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 147 3PX -0.00004 -0.00003 -0.00002 -0.00003 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 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 2.05238 17 2S -0.01288 0.32845 18 2PX 0.00000 0.00000 0.33721 19 2PY 0.00000 0.00000 0.00000 0.40986 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.41111 21 3S -0.03565 0.23200 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.05926 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09448 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08799 25 4XX -0.00108 -0.00526 0.00000 0.00000 0.00000 26 4YY -0.00115 -0.00445 0.00000 0.00000 0.00000 27 4ZZ -0.00131 -0.00082 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 H 1S -0.00188 0.03136 -0.00004 0.01479 0.08603 32 2S -0.00117 0.01371 -0.00013 0.00934 0.05350 33 4 C 1S 0.00000 -0.00015 0.00000 -0.00107 0.00000 34 2S -0.00015 0.00383 0.00000 0.02318 0.00000 35 2PX 0.00000 0.00000 0.00168 0.00000 0.00000 36 2PY -0.00107 0.02318 0.00000 0.08377 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00045 38 3S 0.00065 0.00393 0.00000 0.02972 0.00000 39 3PX 0.00000 0.00000 0.00264 0.00000 0.00000 40 3PY -0.00047 0.01326 0.00000 0.03162 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00312 42 4XX 0.00000 -0.00031 0.00000 -0.00104 0.00000 43 4YY -0.00012 0.00294 0.00000 0.00392 0.00000 44 4ZZ 0.00000 -0.00027 0.00000 -0.00070 0.00000 45 4XY 0.00000 0.00000 0.00074 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 48 5 H 1S 0.00000 -0.00012 0.00000 -0.00035 -0.00011 49 2S 0.00014 -0.00213 0.00001 -0.00507 -0.00153 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00007 0.00002 0.00035 0.00002 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 56 2PZ 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 57 3S 0.00001 -0.00038 -0.00029 -0.00028 -0.00036 58 3PX 0.00000 -0.00005 0.00000 0.00000 -0.00009 59 3PY 0.00000 -0.00004 -0.00012 0.00005 -0.00031 60 3PZ 0.00002 -0.00028 -0.00023 -0.00039 -0.00012 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00007 0.00001 0.00000 0.00008 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00003 -0.00004 0.00000 -0.00013 73 2PX 0.00000 -0.00004 -0.00002 0.00000 -0.00008 74 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 75 2PZ 0.00000 -0.00013 -0.00019 0.00000 -0.00035 76 3S 0.00002 -0.00047 -0.00065 0.00000 -0.00211 77 3PX 0.00005 -0.00040 -0.00004 0.00000 0.00028 78 3PY 0.00000 0.00000 0.00000 0.00018 0.00000 79 3PZ 0.00009 -0.00174 -0.00177 0.00000 -0.00448 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00003 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00001 0.00002 0.00000 0.00005 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 87 2S 0.00001 -0.00032 -0.00003 -0.00004 -0.00110 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00010 0.00015 0.00001 0.00023 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 92 2PX 0.00000 -0.00003 -0.00007 -0.00001 0.00000 93 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 94 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 95 3S 0.00001 -0.00013 -0.00110 -0.00008 -0.00003 96 3PX 0.00003 -0.00074 -0.00189 0.00003 -0.00007 97 3PY 0.00001 -0.00020 -0.00073 0.00001 -0.00001 98 3PZ 0.00000 -0.00010 -0.00012 0.00004 0.00019 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 -0.00015 -0.00062 -0.00012 -0.00033 108 2S -0.00014 0.00361 0.01282 0.00261 0.00689 109 2PX -0.00074 0.01636 0.02418 0.00847 0.01975 110 2PY -0.00013 0.00259 0.00724 -0.00075 0.00302 111 2PZ -0.00026 0.00620 0.01616 0.00307 0.00168 112 3S 0.00029 0.00342 0.01643 0.00295 0.01301 113 3PX -0.00043 0.01007 0.00617 0.00561 0.01121 114 3PY -0.00011 0.00253 0.00450 -0.00121 0.00284 115 3PZ -0.00048 0.00592 0.00983 0.00324 -0.00312 116 4XX -0.00003 0.00088 -0.00013 0.00044 0.00081 117 4YY 0.00000 -0.00021 -0.00042 -0.00001 -0.00005 118 4ZZ 0.00000 -0.00001 -0.00012 0.00014 -0.00024 119 4XY -0.00002 0.00044 0.00050 0.00011 0.00050 120 4XZ -0.00005 0.00112 0.00113 0.00050 0.00007 121 4YZ -0.00001 0.00018 0.00036 0.00005 0.00005 122 16 H 1S 0.00000 -0.00011 -0.00021 -0.00026 -0.00003 123 2S 0.00014 -0.00200 -0.00249 -0.00462 -0.00064 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00006 -0.00019 0.00000 0.00000 126 2PX 0.00000 -0.00029 -0.00039 0.00001 -0.00002 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00001 0.00000 -0.00003 129 3S 0.00008 -0.00153 -0.00110 0.00003 -0.00009 130 3PX 0.00031 -0.00486 -0.00250 0.00007 -0.00020 131 3PY 0.00001 -0.00008 -0.00022 -0.00019 0.00000 132 3PZ 0.00000 -0.00008 -0.00006 0.00000 -0.00023 133 4XX 0.00000 0.00002 0.00014 0.00000 0.00001 134 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00009 0.00030 0.00002 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 143 2PX 0.00000 -0.00002 0.00002 -0.00012 0.00000 144 2PY 0.00000 -0.00008 -0.00007 -0.00024 -0.00001 145 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 146 3S -0.00001 -0.00031 -0.00072 0.00113 -0.00045 147 3PX 0.00002 -0.00058 0.00017 -0.00194 -0.00009 148 3PY 0.00008 -0.00244 -0.00113 -0.00399 -0.00031 149 3PZ 0.00000 -0.00008 0.00008 -0.00067 -0.00009 150 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 151 4YY 0.00000 -0.00001 -0.00001 -0.00005 0.00000 152 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 153 4XY 0.00000 0.00001 0.00001 0.00009 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00010 -0.00023 -0.00018 -0.00009 158 2PX 0.00000 -0.00035 -0.00058 -0.00018 -0.00028 159 2PY 0.00000 -0.00003 -0.00038 0.00001 -0.00018 160 2PZ 0.00000 -0.00012 -0.00031 -0.00012 -0.00002 161 3S 0.00008 -0.00085 -0.00195 -0.00146 -0.00091 162 3PX 0.00022 -0.00252 -0.00142 -0.00119 -0.00137 163 3PY 0.00002 -0.00026 -0.00219 0.00000 -0.00118 164 3PZ 0.00007 -0.00085 -0.00183 -0.00068 0.00002 165 4XX 0.00000 0.00004 0.00016 -0.00001 0.00008 166 4YY 0.00000 -0.00001 -0.00007 0.00000 -0.00002 167 4ZZ 0.00000 0.00001 0.00003 -0.00001 0.00000 168 4XY 0.00000 0.00001 0.00004 0.00000 0.00001 169 4XZ 0.00000 0.00000 0.00005 0.00000 0.00001 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00014 0.00056 0.00001 0.00006 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00003 0.00003 0.00003 0.00023 175 23 O 1S 0.00000 -0.00004 -0.00050 -0.00003 -0.00013 176 2S -0.00001 0.00071 0.00951 0.00083 0.00248 177 2PX -0.00022 0.01197 0.03578 0.00495 0.01074 178 2PY -0.00002 0.00128 0.00482 -0.00024 0.00093 179 2PZ -0.00004 0.00225 0.00952 0.00073 -0.00026 180 3S 0.00084 -0.00725 0.01394 -0.00199 0.00462 181 3PX -0.00232 0.02361 0.03346 0.00692 0.01186 182 3PY -0.00045 0.00404 0.00872 -0.00310 0.00188 183 3PZ -0.00034 0.00391 0.00962 0.00100 -0.00449 184 4XX -0.00015 0.00219 0.00034 0.00087 0.00121 185 4YY 0.00000 -0.00001 0.00048 0.00000 0.00009 186 4ZZ 0.00000 -0.00019 -0.00036 0.00016 -0.00005 187 4XY -0.00006 0.00068 0.00142 0.00043 0.00047 188 4XZ -0.00007 0.00073 0.00072 0.00012 0.00013 189 4YZ -0.00001 0.00011 0.00036 0.00013 -0.00001 21 22 23 24 25 21 3S 0.33641 22 3PX 0.00000 0.05442 23 3PY 0.00000 0.00000 0.08234 24 3PZ 0.00000 0.00000 0.00000 0.06708 25 4XX -0.00727 0.00000 0.00000 0.00000 0.00336 26 4YY -0.00229 0.00000 0.00000 0.00000 -0.00031 27 4ZZ 0.00188 0.00000 0.00000 0.00000 -0.00046 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 H 1S 0.04159 0.00016 0.00689 0.04363 -0.00151 32 2S 0.02400 0.00009 0.00670 0.03916 -0.00414 33 4 C 1S 0.00065 0.00000 -0.00047 0.00000 0.00000 34 2S 0.00393 0.00000 0.01326 0.00000 -0.00031 35 2PX 0.00000 0.00264 0.00000 0.00000 0.00000 36 2PY 0.02972 0.00000 0.03162 0.00000 -0.00104 37 2PZ 0.00000 0.00000 0.00000 0.00312 0.00000 38 3S -0.01844 0.00000 0.00659 0.00000 -0.00121 39 3PX 0.00000 0.00247 0.00000 0.00000 0.00000 40 3PY 0.00659 0.00000 0.00971 0.00000 -0.00223 41 3PZ 0.00000 0.00000 0.00000 0.00520 0.00000 42 4XX -0.00121 0.00000 -0.00223 0.00000 0.00001 43 4YY 0.00448 0.00000 0.00300 0.00000 -0.00003 44 4ZZ -0.00157 0.00000 -0.00148 0.00000 0.00000 45 4XY 0.00000 0.00037 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00054 0.00000 48 5 H 1S -0.00323 0.00000 -0.00290 -0.00031 0.00000 49 2S -0.01203 0.00004 -0.00790 -0.00144 0.00025 50 6 H 1S 0.00009 0.00000 0.00023 0.00000 0.00000 51 2S 0.00160 0.00001 0.00306 0.00006 0.00000 52 7 C 1S 0.00001 0.00000 0.00000 0.00001 0.00000 53 2S -0.00042 -0.00001 -0.00008 -0.00040 0.00000 54 2PX 0.00011 0.00002 -0.00018 0.00011 0.00000 55 2PY -0.00009 -0.00022 0.00003 0.00003 0.00000 56 2PZ -0.00122 -0.00004 -0.00052 -0.00075 0.00000 57 3S -0.00483 -0.00048 -0.00144 -0.00193 0.00001 58 3PX 0.00014 -0.00007 -0.00039 0.00011 0.00000 59 3PY -0.00036 -0.00069 -0.00008 -0.00021 -0.00002 60 3PZ -0.00484 -0.00011 -0.00140 -0.00141 0.00004 61 4XX 0.00003 0.00001 0.00001 0.00003 0.00000 62 4YY 0.00001 -0.00001 0.00003 0.00000 0.00000 63 4ZZ -0.00004 0.00001 -0.00005 -0.00001 0.00000 64 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 65 4XZ -0.00001 0.00000 0.00001 0.00000 0.00000 66 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 67 8 H 1S 0.00007 0.00001 -0.00004 0.00006 0.00000 68 2S 0.00150 0.00005 -0.00011 0.00083 0.00000 69 9 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 70 2S 0.00012 -0.00009 0.00012 0.00004 0.00000 71 10 C 1S 0.00004 0.00004 0.00000 0.00013 0.00000 72 2S -0.00036 -0.00067 0.00000 -0.00092 0.00000 73 2PX -0.00095 -0.00014 0.00000 -0.00089 0.00000 74 2PY 0.00000 0.00000 0.00006 0.00000 0.00000 75 2PZ -0.00017 -0.00257 0.00000 -0.00009 -0.00001 76 3S 0.00093 -0.00126 0.00000 -0.00280 -0.00005 77 3PX -0.00216 0.00039 0.00000 -0.00044 0.00002 78 3PY 0.00000 0.00000 0.00076 0.00000 0.00000 79 3PZ 0.00046 -0.00288 0.00000 -0.00161 -0.00048 80 4XX 0.00002 0.00004 0.00000 -0.00003 0.00000 81 4YY -0.00007 -0.00003 0.00000 -0.00008 0.00000 82 4ZZ 0.00013 0.00005 0.00000 0.00020 0.00000 83 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 84 4XZ 0.00011 0.00003 0.00000 0.00018 0.00000 85 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 86 11 H 1S -0.00044 -0.00004 -0.00005 -0.00084 0.00000 87 2S -0.00287 -0.00003 -0.00005 -0.00410 -0.00003 88 12 H 1S 0.00005 0.00014 0.00002 0.00006 0.00000 89 2S 0.00092 0.00151 0.00019 0.00115 0.00000 90 13 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 91 2S -0.00024 -0.00033 -0.00027 -0.00001 0.00000 92 2PX -0.00104 -0.00035 0.00004 -0.00002 0.00000 93 2PY -0.00021 -0.00026 0.00002 -0.00004 0.00000 94 2PZ -0.00009 0.00002 0.00008 0.00016 0.00000 95 3S -0.00229 -0.00084 -0.00059 -0.00015 0.00000 96 3PX -0.00419 -0.00038 0.00157 -0.00016 0.00015 97 3PY -0.00226 -0.00098 -0.00009 -0.00012 0.00000 98 3PZ -0.00046 -0.00002 0.00024 0.00074 0.00001 99 4XX 0.00000 0.00003 -0.00005 0.00000 0.00000 100 4YY 0.00002 0.00000 0.00003 0.00000 0.00000 101 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 102 4XY -0.00005 0.00002 0.00001 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 106 2S -0.00015 0.00010 0.00004 0.00001 0.00000 107 15 C 1S 0.00087 0.00004 -0.00021 -0.00008 -0.00004 108 2S 0.00421 0.00380 0.00123 0.00596 0.00097 109 2PX 0.02068 0.00413 0.00516 0.01143 -0.00051 110 2PY 0.00534 0.00360 0.00112 0.00177 0.00050 111 2PZ 0.00282 0.01039 0.00267 -0.00111 0.00128 112 3S -0.01248 -0.00511 0.00221 0.00689 0.00407 113 3PX 0.00918 -0.00099 0.00480 0.00748 -0.00026 114 3PY 0.00187 0.00088 -0.00090 0.00096 0.00099 115 3PZ 0.00082 0.00592 0.00306 -0.00239 0.00150 116 4XX 0.00149 0.00040 0.00032 0.00057 0.00004 117 4YY -0.00105 -0.00080 -0.00017 -0.00021 -0.00002 118 4ZZ 0.00022 0.00014 -0.00001 -0.00039 -0.00006 119 4XY 0.00026 0.00004 0.00013 0.00013 -0.00003 120 4XZ 0.00070 0.00011 0.00016 -0.00004 -0.00008 121 4YZ 0.00007 0.00011 0.00004 0.00000 0.00002 122 16 H 1S -0.00299 -0.00212 -0.00011 -0.00057 0.00000 123 2S -0.01125 -0.00504 -0.00320 -0.00202 -0.00021 124 17 C 1S 0.00007 0.00016 0.00000 0.00000 0.00000 125 2S -0.00132 -0.00108 0.00005 -0.00008 0.00003 126 2PX -0.00503 0.00058 0.00017 -0.00036 0.00020 127 2PY -0.00002 0.00001 -0.00012 0.00001 0.00000 128 2PZ -0.00013 0.00021 0.00001 -0.00023 0.00000 129 3S -0.00176 0.00010 0.00019 -0.00008 -0.00003 130 3PX -0.01508 0.00099 0.00029 -0.00045 0.00047 131 3PY -0.00035 -0.00008 0.00000 -0.00001 0.00002 132 3PZ -0.00070 0.00023 0.00002 0.00045 0.00004 133 4XX 0.00025 0.00048 -0.00001 0.00003 0.00000 134 4YY -0.00006 -0.00011 0.00000 0.00000 0.00000 135 4ZZ 0.00002 -0.00010 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00001 0.00000 0.00001 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00008 0.00003 0.00001 -0.00002 0.00000 140 2S 0.00122 0.00058 0.00014 -0.00018 -0.00003 141 19 O 1S -0.00009 0.00003 -0.00010 -0.00001 0.00000 142 2S 0.00145 -0.00034 0.00109 0.00012 0.00000 143 2PX -0.00038 0.00013 -0.00128 0.00027 0.00000 144 2PY -0.00317 0.00077 -0.00423 0.00020 0.00000 145 2PZ -0.00009 0.00014 -0.00041 0.00007 0.00000 146 3S 0.00872 -0.00298 0.01037 -0.00055 -0.00007 147 3PX -0.00187 0.00019 -0.00378 0.00075 0.00000 148 3PY -0.01433 0.00220 -0.01189 0.00056 -0.00011 149 3PZ -0.00047 0.00053 -0.00151 0.00032 0.00002 150 4XX 0.00002 0.00003 -0.00026 0.00005 0.00000 151 4YY -0.00042 0.00008 -0.00055 0.00004 0.00000 152 4ZZ -0.00005 0.00001 -0.00015 -0.00001 0.00000 153 4XY -0.00001 0.00002 0.00007 0.00003 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00001 0.00002 0.00004 0.00001 0.00000 156 20 C 1S 0.00006 0.00010 0.00008 0.00003 0.00000 157 2S -0.00079 -0.00101 -0.00132 -0.00001 0.00000 158 2PX -0.00310 -0.00169 -0.00049 -0.00113 0.00006 159 2PY 0.00049 -0.00245 -0.00059 -0.00060 -0.00002 160 2PZ -0.00109 -0.00198 -0.00024 0.00005 0.00002 161 3S -0.00031 -0.00131 -0.00330 -0.00036 -0.00017 162 3PX -0.00578 -0.00170 -0.00122 -0.00135 0.00001 163 3PY 0.00063 -0.00281 -0.00003 -0.00092 -0.00032 164 3PZ -0.00226 -0.00045 -0.00087 0.00000 0.00027 165 4XX 0.00032 0.00016 0.00000 0.00046 0.00000 166 4YY -0.00017 -0.00069 0.00007 -0.00018 0.00000 167 4ZZ -0.00001 0.00071 -0.00007 -0.00007 0.00001 168 4XY 0.00004 -0.00012 -0.00005 -0.00001 0.00000 169 4XZ -0.00008 0.00006 0.00001 0.00000 0.00001 170 4YZ -0.00001 0.00000 -0.00002 -0.00001 0.00001 171 21 H 1S 0.00013 0.00007 -0.00002 0.00009 0.00000 172 2S 0.00115 -0.00005 0.00013 0.00058 -0.00005 173 22 H 1S 0.00005 0.00046 -0.00006 -0.00019 0.00000 174 2S -0.00018 0.00315 -0.00017 -0.00128 0.00010 175 23 O 1S 0.00147 0.00015 -0.00014 0.00029 -0.00009 176 2S -0.02194 -0.00333 0.00169 -0.00346 0.00220 177 2PX 0.00932 0.00267 0.00105 0.00505 0.00078 178 2PY 0.00235 0.00038 0.00443 0.00033 0.00101 179 2PZ -0.00025 0.01052 0.00037 0.00097 0.00336 180 3S -0.07267 -0.01066 0.00050 -0.00774 0.00413 181 3PX 0.01575 0.00079 0.00149 0.00683 0.00027 182 3PY 0.00620 0.00118 0.00980 0.00074 0.00164 183 3PZ -0.00248 0.01738 0.00066 0.00199 0.00501 184 4XX 0.00259 -0.00030 0.00040 0.00069 -0.00002 185 4YY 0.00056 0.00049 -0.00013 0.00019 0.00010 186 4ZZ 0.00020 0.00030 0.00018 -0.00030 -0.00011 187 4XY 0.00029 0.00004 0.00044 0.00008 0.00003 188 4XZ 0.00018 0.00005 0.00002 0.00028 0.00008 189 4YZ 0.00002 0.00014 0.00007 0.00002 0.00009 26 27 28 29 30 26 4YY 0.00183 27 4ZZ -0.00012 0.00221 28 4XY 0.00000 0.00000 0.00129 29 4XZ 0.00000 0.00000 0.00000 0.00187 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 31 3 H 1S -0.00092 0.00637 0.00001 0.00001 0.00214 32 2S -0.00151 0.00674 0.00000 0.00001 0.00042 33 4 C 1S -0.00012 0.00000 0.00000 0.00000 0.00000 34 2S 0.00294 -0.00027 0.00000 0.00000 0.00000 35 2PX 0.00000 0.00000 0.00074 0.00000 0.00000 36 2PY 0.00392 -0.00070 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00112 38 3S 0.00448 -0.00157 0.00000 0.00000 0.00000 39 3PX 0.00000 0.00000 0.00037 0.00000 0.00000 40 3PY 0.00300 -0.00148 0.00000 0.00000 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00054 42 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 44 4ZZ -0.00003 0.00002 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00013 48 5 H 1S 0.00001 0.00000 0.00000 0.00000 0.00006 49 2S -0.00025 0.00008 0.00000 0.00000 0.00028 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00001 0.00000 0.00000 0.00000 0.00000 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 0.00002 0.00000 -0.00002 -0.00001 58 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 59 3PY 0.00003 -0.00002 0.00000 -0.00001 0.00001 60 3PZ -0.00004 0.00001 -0.00001 -0.00002 -0.00003 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00001 0.00000 0.00001 0.00000 73 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00008 0.00000 0.00004 0.00000 76 3S -0.00010 0.00032 0.00000 0.00001 0.00000 77 3PX -0.00002 0.00001 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 79 3PZ -0.00011 0.00100 0.00000 0.00001 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00002 0.00005 0.00000 -0.00001 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00001 0.00000 -0.00001 -0.00001 0.00000 96 3PX -0.00009 0.00000 0.00001 -0.00001 0.00000 97 3PY 0.00002 -0.00002 0.00001 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 108 2S -0.00020 -0.00012 0.00041 0.00104 0.00016 109 2PX -0.00036 -0.00010 0.00056 0.00161 0.00028 110 2PY -0.00001 0.00005 0.00013 0.00044 0.00006 111 2PZ -0.00014 -0.00030 0.00038 0.00002 0.00002 112 3S -0.00077 -0.00212 0.00022 0.00091 0.00011 113 3PX -0.00034 -0.00017 0.00004 0.00018 0.00012 114 3PY -0.00031 -0.00054 0.00023 0.00020 0.00007 115 3PZ -0.00043 -0.00073 0.00014 -0.00006 0.00000 116 4XX -0.00004 -0.00002 -0.00003 -0.00008 0.00000 117 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 118 4ZZ -0.00002 0.00002 -0.00001 0.00000 -0.00001 119 4XY 0.00000 -0.00003 0.00000 0.00005 0.00000 120 4XZ -0.00001 0.00001 0.00003 0.00004 -0.00001 121 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 122 16 H 1S 0.00005 -0.00001 0.00004 0.00000 0.00002 123 2S 0.00077 -0.00024 0.00010 -0.00004 0.00007 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX -0.00001 -0.00001 0.00000 -0.00001 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S -0.00002 0.00007 0.00001 -0.00001 0.00000 130 3PX -0.00010 -0.00003 0.00001 -0.00003 0.00000 131 3PY 0.00000 0.00000 -0.00005 0.00000 0.00000 132 3PZ -0.00001 -0.00001 0.00000 0.00002 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00008 0.00005 -0.00005 -0.00001 0.00000 147 3PX 0.00002 0.00003 0.00010 0.00000 0.00003 148 3PY 0.00013 0.00004 0.00011 -0.00001 0.00002 149 3PZ 0.00001 -0.00001 0.00001 0.00001 -0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00001 0.00003 0.00000 0.00001 158 2PX -0.00002 0.00003 0.00006 0.00003 0.00002 159 2PY 0.00000 0.00002 0.00001 0.00000 0.00000 160 2PZ -0.00001 0.00001 0.00004 0.00001 0.00000 161 3S -0.00014 0.00021 0.00010 -0.00007 0.00003 162 3PX -0.00021 0.00035 0.00009 0.00006 0.00004 163 3PY 0.00002 0.00018 -0.00004 -0.00004 -0.00002 164 3PZ -0.00009 -0.00005 0.00006 -0.00002 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00002 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 -0.00013 -0.00001 -0.00008 0.00000 175 23 O 1S 0.00000 0.00001 -0.00003 -0.00005 -0.00001 176 2S -0.00010 -0.00020 0.00070 0.00100 0.00015 177 2PX -0.00049 0.00021 0.00088 0.00342 0.00032 178 2PY 0.00014 0.00000 0.00058 0.00034 0.00013 179 2PZ -0.00012 0.00008 0.00031 -0.00006 0.00000 180 3S 0.00024 -0.00130 0.00098 0.00102 0.00025 181 3PX -0.00193 0.00141 0.00032 0.00170 0.00018 182 3PY -0.00035 -0.00006 0.00123 0.00027 0.00026 183 3PZ -0.00052 -0.00108 0.00014 0.00093 0.00004 184 4XX -0.00006 0.00002 0.00004 0.00007 0.00002 185 4YY -0.00003 0.00000 0.00003 0.00001 0.00001 186 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 187 4XY 0.00001 -0.00002 -0.00002 0.00013 -0.00001 188 4XZ -0.00002 0.00000 0.00003 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.22184 32 2S 0.11517 0.16283 33 4 C 1S 0.00000 0.00014 2.05238 34 2S -0.00012 -0.00213 -0.01288 0.32845 35 2PX 0.00000 0.00001 0.00000 0.00000 0.33721 36 2PY -0.00035 -0.00507 0.00000 0.00000 0.00000 37 2PZ -0.00011 -0.00152 0.00000 0.00000 0.00000 38 3S -0.00323 -0.01203 -0.03565 0.23201 0.00000 39 3PX 0.00000 0.00004 0.00000 0.00000 0.05926 40 3PY -0.00290 -0.00790 0.00000 0.00000 0.00000 41 3PZ -0.00031 -0.00144 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00025 -0.00108 -0.00526 0.00000 43 4YY 0.00001 -0.00025 -0.00115 -0.00445 0.00000 44 4ZZ 0.00000 0.00008 -0.00131 -0.00082 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00006 0.00028 0.00000 0.00000 0.00000 48 5 H 1S -0.00002 -0.00109 -0.00188 0.03136 -0.00004 49 2S -0.00109 -0.00382 -0.00117 0.01371 -0.00013 50 6 H 1S 0.00000 0.00000 0.00000 -0.00011 -0.00021 51 2S 0.00000 -0.00016 0.00014 -0.00200 -0.00249 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 -0.00003 -0.00004 54 2PX 0.00000 0.00000 0.00000 -0.00004 -0.00002 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 -0.00013 -0.00019 57 3S 0.00000 0.00013 0.00002 -0.00047 -0.00065 58 3PX 0.00000 0.00002 0.00005 -0.00040 -0.00004 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00004 0.00009 -0.00174 -0.00177 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00002 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00004 0.00001 -0.00032 -0.00003 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00000 0.00010 0.00015 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00008 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00037 0.00000 -0.00001 -0.00001 76 3S 0.00007 0.00128 0.00001 -0.00038 -0.00029 77 3PX -0.00002 -0.00003 0.00000 -0.00005 0.00000 78 3PY 0.00001 0.00007 0.00000 -0.00004 -0.00012 79 3PZ 0.00030 0.00399 0.00002 -0.00028 -0.00023 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 0.00024 0.00000 0.00007 0.00001 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 -0.00001 0.00000 -0.00006 -0.00019 92 2PX 0.00000 0.00012 0.00000 -0.00029 -0.00039 93 2PY 0.00000 -0.00005 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00009 0.00000 0.00000 0.00001 95 3S 0.00003 0.00016 0.00008 -0.00153 -0.00110 96 3PX 0.00003 0.00085 0.00031 -0.00486 -0.00250 97 3PY -0.00002 -0.00030 0.00001 -0.00008 -0.00022 98 3PZ -0.00001 0.00070 0.00000 -0.00008 -0.00006 99 4XX 0.00000 0.00001 0.00000 0.00002 0.00014 100 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00001 101 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 0.00009 0.00030 107 15 C 1S 0.00000 0.00021 0.00000 0.00000 0.00000 108 2S -0.00015 -0.00278 0.00000 -0.00003 -0.00003 109 2PX -0.00022 -0.00302 0.00000 -0.00006 -0.00001 110 2PY 0.00000 -0.00001 0.00000 -0.00009 -0.00004 111 2PZ -0.00042 -0.00676 0.00000 -0.00002 -0.00001 112 3S -0.00493 -0.02147 0.00001 -0.00068 0.00020 113 3PX -0.00206 -0.00591 0.00003 -0.00073 -0.00013 114 3PY -0.00019 -0.00056 0.00003 -0.00102 0.00095 115 3PZ -0.00281 -0.01278 0.00002 -0.00035 -0.00020 116 4XX 0.00000 -0.00012 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00018 0.00000 0.00001 0.00000 118 4ZZ 0.00006 0.00070 0.00000 0.00000 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00004 0.00002 0.00000 0.00000 0.00000 121 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 122 16 H 1S -0.00001 -0.00067 0.00000 0.00000 0.00000 123 2S -0.00072 -0.00359 0.00000 0.00007 0.00002 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00016 0.00000 0.00000 -0.00001 126 2PX -0.00001 -0.00034 0.00000 -0.00003 -0.00007 127 2PY 0.00000 0.00006 0.00000 0.00000 -0.00002 128 2PZ -0.00001 0.00005 0.00000 0.00000 -0.00001 129 3S 0.00009 0.00184 0.00001 -0.00013 -0.00110 130 3PX -0.00024 0.00161 0.00003 -0.00074 -0.00189 131 3PY -0.00002 0.00014 0.00001 -0.00020 -0.00073 132 3PZ -0.00035 -0.00018 0.00000 -0.00010 -0.00012 133 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 136 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 137 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 140 2S 0.00001 0.00030 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 -0.00004 -0.00050 142 2S 0.00000 0.00004 -0.00001 0.00071 0.00951 143 2PX 0.00000 0.00008 -0.00022 0.01197 0.03578 144 2PY 0.00000 0.00015 -0.00002 0.00128 0.00482 145 2PZ 0.00000 -0.00002 -0.00004 0.00225 0.00952 146 3S 0.00002 0.00061 0.00084 -0.00725 0.01394 147 3PX 0.00002 0.00058 -0.00232 0.02360 0.03346 148 3PY 0.00004 0.00133 -0.00045 0.00404 0.00872 149 3PZ 0.00000 -0.00013 -0.00034 0.00391 0.00962 150 4XX 0.00000 0.00001 -0.00015 0.00219 0.00034 151 4YY 0.00000 0.00002 0.00000 -0.00001 0.00048 152 4ZZ 0.00000 -0.00002 0.00000 -0.00019 -0.00036 153 4XY 0.00000 0.00000 -0.00006 0.00068 0.00142 154 4XZ 0.00000 -0.00001 -0.00007 0.00073 0.00072 155 4YZ 0.00000 -0.00001 -0.00001 0.00011 0.00036 156 20 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S 0.00000 0.00023 0.00000 -0.00010 -0.00023 158 2PX 0.00000 0.00023 0.00000 -0.00035 -0.00058 159 2PY 0.00000 0.00019 0.00000 -0.00003 -0.00038 160 2PZ 0.00000 0.00030 0.00000 -0.00012 -0.00031 161 3S 0.00017 0.00154 0.00008 -0.00085 -0.00195 162 3PX 0.00019 0.00146 0.00022 -0.00252 -0.00142 163 3PY 0.00023 0.00136 0.00002 -0.00026 -0.00219 164 3PZ -0.00002 -0.00014 0.00007 -0.00085 -0.00183 165 4XX 0.00000 0.00001 0.00000 0.00004 0.00016 166 4YY 0.00000 0.00002 0.00000 -0.00001 -0.00007 167 4ZZ 0.00000 -0.00006 0.00000 0.00001 0.00003 168 4XY 0.00000 0.00001 0.00000 0.00001 0.00004 169 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00005 170 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 172 2S 0.00000 0.00024 0.00000 0.00014 0.00056 173 22 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2S -0.00001 -0.00058 0.00000 0.00003 0.00003 175 23 O 1S 0.00000 0.00014 0.00000 0.00000 0.00000 176 2S -0.00007 -0.00204 0.00000 -0.00001 -0.00003 177 2PX 0.00000 0.00031 0.00000 -0.00002 0.00002 178 2PY 0.00000 -0.00001 0.00000 -0.00008 -0.00007 179 2PZ -0.00026 -0.00569 0.00000 0.00000 0.00000 180 3S -0.00277 -0.01118 -0.00001 -0.00031 -0.00072 181 3PX 0.00091 0.00433 0.00002 -0.00058 0.00017 182 3PY -0.00001 0.00001 0.00008 -0.00244 -0.00113 183 3PZ -0.00535 -0.02173 0.00000 -0.00008 0.00008 184 4XX 0.00002 -0.00002 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00002 0.00000 -0.00001 -0.00001 186 4ZZ 0.00009 0.00063 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 188 4XZ 0.00009 0.00011 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 36 37 38 39 40 36 2PY 0.40986 37 2PZ 0.00000 0.41110 38 3S 0.00000 0.00000 0.33641 39 3PX 0.00000 0.00000 0.00000 0.05442 40 3PY 0.09448 0.00000 0.00000 0.00000 0.08234 41 3PZ 0.00000 0.08799 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00727 0.00000 0.00000 43 4YY 0.00000 0.00000 -0.00229 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00188 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.01479 0.08603 0.04159 0.00016 0.00688 49 2S 0.00934 0.05350 0.02400 0.00009 0.00670 50 6 H 1S -0.00026 -0.00003 -0.00299 -0.00212 -0.00011 51 2S -0.00462 -0.00064 -0.01125 -0.00504 -0.00320 52 7 C 1S 0.00000 0.00000 0.00004 0.00004 0.00000 53 2S 0.00000 -0.00013 -0.00036 -0.00067 0.00000 54 2PX 0.00000 -0.00008 -0.00095 -0.00014 0.00000 55 2PY 0.00001 0.00000 0.00000 0.00000 0.00006 56 2PZ 0.00000 -0.00035 -0.00017 -0.00257 0.00000 57 3S 0.00000 -0.00211 0.00093 -0.00126 0.00000 58 3PX 0.00000 0.00028 -0.00216 0.00039 0.00000 59 3PY 0.00018 0.00000 0.00000 0.00000 0.00076 60 3PZ 0.00000 -0.00448 0.00046 -0.00288 0.00000 61 4XX 0.00000 0.00000 0.00002 0.00004 0.00000 62 4YY 0.00000 0.00000 -0.00007 -0.00003 0.00000 63 4ZZ 0.00000 0.00003 0.00013 0.00005 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 65 4XZ 0.00000 0.00005 0.00011 0.00003 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 67 8 H 1S 0.00000 -0.00001 -0.00044 -0.00004 -0.00005 68 2S -0.00004 -0.00110 -0.00287 -0.00003 -0.00005 69 9 H 1S 0.00000 0.00000 0.00005 0.00014 0.00002 70 2S 0.00001 0.00023 0.00092 0.00151 0.00019 71 10 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 72 2S 0.00000 0.00000 -0.00042 -0.00001 -0.00008 73 2PX 0.00000 0.00000 0.00011 0.00002 -0.00018 74 2PY 0.00000 -0.00001 -0.00009 -0.00022 0.00003 75 2PZ -0.00001 -0.00001 -0.00122 -0.00004 -0.00052 76 3S -0.00028 -0.00036 -0.00483 -0.00048 -0.00144 77 3PX 0.00000 -0.00009 0.00014 -0.00007 -0.00039 78 3PY 0.00005 -0.00031 -0.00036 -0.00069 -0.00008 79 3PZ -0.00039 -0.00012 -0.00484 -0.00011 -0.00140 80 4XX 0.00000 0.00000 0.00003 0.00001 0.00001 81 4YY 0.00000 0.00000 0.00001 -0.00001 0.00003 82 4ZZ 0.00000 0.00000 -0.00004 0.00001 -0.00005 83 4XY 0.00000 0.00000 -0.00001 0.00000 0.00001 84 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00001 85 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00000 86 11 H 1S 0.00000 0.00000 0.00007 0.00001 -0.00004 87 2S 0.00000 0.00008 0.00150 0.00005 -0.00011 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 89 2S 0.00000 0.00000 0.00012 -0.00009 0.00012 90 13 C 1S 0.00000 0.00000 0.00007 0.00016 0.00000 91 2S 0.00000 0.00000 -0.00132 -0.00108 0.00005 92 2PX 0.00001 -0.00002 -0.00503 0.00058 0.00017 93 2PY 0.00000 0.00000 -0.00002 0.00001 -0.00012 94 2PZ 0.00000 -0.00003 -0.00013 0.00021 0.00001 95 3S 0.00003 -0.00009 -0.00176 0.00010 0.00019 96 3PX 0.00007 -0.00020 -0.01508 0.00099 0.00029 97 3PY -0.00019 0.00000 -0.00035 -0.00008 0.00000 98 3PZ 0.00000 -0.00023 -0.00070 0.00023 0.00002 99 4XX 0.00000 0.00001 0.00025 0.00048 -0.00001 100 4YY 0.00000 0.00000 -0.00006 -0.00011 0.00000 101 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00008 0.00003 0.00001 106 2S 0.00002 -0.00001 0.00122 0.00058 0.00014 107 15 C 1S 0.00000 0.00000 -0.00002 0.00000 0.00006 108 2S -0.00013 -0.00002 -0.00116 -0.00030 -0.00205 109 2PX -0.00017 -0.00004 -0.00075 -0.00002 -0.00145 110 2PY -0.00031 -0.00002 -0.00358 -0.00022 -0.00400 111 2PZ -0.00008 0.00000 0.00056 -0.00024 -0.00028 112 3S -0.00193 -0.00034 -0.00200 -0.00126 -0.00616 113 3PX -0.00168 -0.00070 -0.00096 0.00002 -0.00213 114 3PY -0.00096 0.00041 -0.00490 -0.00048 -0.00342 115 3PZ -0.00144 0.00001 0.00077 -0.00077 -0.00195 116 4XX -0.00001 0.00000 0.00004 -0.00002 -0.00024 117 4YY 0.00005 0.00000 0.00029 0.00001 0.00047 118 4ZZ 0.00000 0.00000 -0.00015 0.00002 -0.00007 119 4XY 0.00004 0.00000 0.00004 0.00000 0.00011 120 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 121 4YZ 0.00002 0.00000 0.00003 0.00001 0.00005 122 16 H 1S 0.00000 0.00000 0.00009 0.00000 0.00023 123 2S 0.00035 0.00002 0.00160 0.00001 0.00306 124 17 C 1S 0.00000 0.00000 0.00001 0.00001 0.00001 125 2S -0.00001 0.00000 -0.00024 -0.00033 -0.00027 126 2PX -0.00001 0.00000 -0.00104 -0.00035 0.00004 127 2PY 0.00000 0.00000 -0.00021 -0.00026 0.00002 128 2PZ 0.00000 0.00000 -0.00009 0.00002 0.00008 129 3S -0.00008 -0.00003 -0.00229 -0.00084 -0.00059 130 3PX 0.00003 -0.00007 -0.00419 -0.00038 0.00157 131 3PY 0.00001 -0.00001 -0.00226 -0.00098 -0.00009 132 3PZ 0.00004 0.00019 -0.00046 -0.00002 0.00024 133 4XX 0.00000 0.00000 0.00000 0.00003 -0.00005 134 4YY 0.00000 0.00000 0.00002 0.00000 0.00003 135 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 136 4XY 0.00000 0.00000 -0.00005 0.00002 0.00001 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 140 2S 0.00000 0.00000 -0.00015 0.00010 0.00004 141 19 O 1S -0.00003 -0.00013 0.00147 0.00015 -0.00014 142 2S 0.00083 0.00248 -0.02194 -0.00333 0.00169 143 2PX 0.00495 0.01074 0.00932 0.00267 0.00105 144 2PY -0.00024 0.00093 0.00235 0.00038 0.00443 145 2PZ 0.00073 -0.00026 -0.00024 0.01052 0.00037 146 3S -0.00199 0.00462 -0.07267 -0.01066 0.00050 147 3PX 0.00692 0.01186 0.01574 0.00079 0.00149 148 3PY -0.00310 0.00188 0.00620 0.00118 0.00980 149 3PZ 0.00100 -0.00449 -0.00248 0.01738 0.00067 150 4XX 0.00087 0.00121 0.00259 -0.00030 0.00040 151 4YY 0.00000 0.00009 0.00056 0.00049 -0.00013 152 4ZZ 0.00016 -0.00005 0.00020 0.00030 0.00018 153 4XY 0.00043 0.00047 0.00029 0.00004 0.00044 154 4XZ 0.00012 0.00013 0.00018 0.00005 0.00002 155 4YZ 0.00013 -0.00001 0.00002 0.00014 0.00007 156 20 C 1S 0.00000 0.00000 0.00006 0.00010 0.00008 157 2S -0.00018 -0.00009 -0.00079 -0.00101 -0.00132 158 2PX -0.00018 -0.00028 -0.00310 -0.00169 -0.00049 159 2PY 0.00001 -0.00018 0.00049 -0.00245 -0.00059 160 2PZ -0.00012 -0.00002 -0.00109 -0.00198 -0.00024 161 3S -0.00146 -0.00091 -0.00031 -0.00131 -0.00330 162 3PX -0.00119 -0.00137 -0.00578 -0.00170 -0.00122 163 3PY 0.00000 -0.00118 0.00063 -0.00281 -0.00003 164 3PZ -0.00068 0.00002 -0.00226 -0.00045 -0.00087 165 4XX -0.00001 0.00008 0.00032 0.00016 0.00000 166 4YY 0.00000 -0.00002 -0.00017 -0.00069 0.00007 167 4ZZ -0.00001 0.00000 -0.00001 0.00071 -0.00007 168 4XY 0.00000 0.00001 0.00004 -0.00012 -0.00005 169 4XZ 0.00000 0.00001 -0.00008 0.00006 0.00001 170 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 171 21 H 1S 0.00000 0.00000 0.00013 0.00007 -0.00002 172 2S 0.00001 0.00006 0.00115 -0.00005 0.00013 173 22 H 1S 0.00000 0.00000 0.00005 0.00046 -0.00006 174 2S 0.00003 0.00023 -0.00018 0.00315 -0.00017 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 0.00077 -0.00423 179 2PZ -0.00004 0.00000 -0.00009 0.00014 -0.00041 180 3S 0.00113 -0.00045 0.00872 -0.00298 0.01037 181 3PX -0.00194 -0.00009 -0.00187 0.00019 -0.00378 182 3PY -0.00399 -0.00031 -0.01433 0.00220 -0.01189 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 41 42 43 44 45 41 3PZ 0.06708 42 4XX 0.00000 0.00336 43 4YY 0.00000 -0.00031 0.00183 44 4ZZ 0.00000 -0.00046 -0.00012 0.00221 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00129 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.04363 -0.00151 -0.00092 0.00637 0.00001 49 2S 0.03916 -0.00414 -0.00151 0.00674 0.00000 50 6 H 1S -0.00057 0.00000 0.00005 -0.00001 0.00004 51 2S -0.00202 -0.00021 0.00077 -0.00024 0.00010 52 7 C 1S 0.00013 0.00000 0.00000 0.00000 0.00000 53 2S -0.00092 0.00000 0.00000 0.00001 0.00000 54 2PX -0.00089 0.00000 0.00000 0.00001 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ -0.00008 -0.00001 0.00000 0.00008 0.00000 57 3S -0.00280 -0.00005 -0.00010 0.00032 0.00000 58 3PX -0.00044 0.00002 -0.00002 0.00001 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 60 3PZ -0.00161 -0.00048 -0.00011 0.00100 0.00000 61 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 62 4YY -0.00008 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00020 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00018 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00084 0.00000 0.00000 0.00000 0.00000 68 2S -0.00410 -0.00003 0.00002 0.00005 0.00000 69 9 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 70 2S 0.00115 0.00000 0.00000 -0.00002 0.00000 71 10 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 72 2S -0.00040 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00011 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 75 2PZ -0.00075 0.00000 0.00000 0.00000 0.00000 76 3S -0.00193 0.00001 0.00000 0.00002 0.00000 77 3PX 0.00011 0.00000 0.00000 0.00001 0.00000 78 3PY -0.00021 -0.00002 0.00003 -0.00002 0.00000 79 3PZ -0.00141 0.00004 -0.00004 0.00001 -0.00001 80 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 83 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 87 2S 0.00083 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00004 0.00000 0.00000 0.00000 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00008 0.00003 0.00000 0.00000 0.00000 92 2PX -0.00036 0.00020 -0.00001 -0.00001 0.00000 93 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 94 2PZ -0.00023 0.00000 0.00000 0.00000 0.00000 95 3S -0.00008 -0.00003 -0.00002 0.00007 0.00001 96 3PX -0.00045 0.00047 -0.00010 -0.00003 0.00001 97 3PY -0.00001 0.00002 0.00000 0.00000 -0.00005 98 3PZ 0.00045 0.00004 -0.00001 -0.00001 0.00000 99 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 106 2S -0.00018 -0.00003 0.00000 0.00001 0.00000 107 15 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 108 2S -0.00028 0.00000 0.00000 0.00000 0.00001 109 2PX -0.00020 0.00000 0.00000 0.00000 0.00002 110 2PY -0.00019 0.00000 0.00001 0.00000 0.00002 111 2PZ -0.00022 0.00000 0.00000 0.00000 0.00001 112 3S -0.00078 -0.00003 0.00001 0.00003 0.00005 113 3PX -0.00106 0.00002 -0.00007 0.00005 0.00003 114 3PY 0.00039 0.00004 0.00002 -0.00004 0.00009 115 3PZ -0.00087 0.00003 -0.00004 0.00002 0.00004 116 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00006 0.00000 0.00001 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00001 0.00000 0.00000 0.00000 0.00000 126 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 127 2PY -0.00004 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00016 0.00000 0.00000 0.00000 0.00000 129 3S -0.00015 0.00000 0.00001 0.00000 -0.00001 130 3PX -0.00016 0.00015 -0.00009 0.00000 0.00001 131 3PY -0.00012 0.00000 0.00002 -0.00002 0.00001 132 3PZ 0.00074 0.00001 0.00000 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00001 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00029 -0.00009 0.00000 0.00001 -0.00003 142 2S -0.00346 0.00220 -0.00010 -0.00020 0.00070 143 2PX 0.00505 0.00078 -0.00049 0.00021 0.00088 144 2PY 0.00033 0.00101 0.00014 0.00000 0.00058 145 2PZ 0.00097 0.00336 -0.00012 0.00008 0.00031 146 3S -0.00774 0.00413 0.00024 -0.00130 0.00098 147 3PX 0.00683 0.00027 -0.00193 0.00141 0.00032 148 3PY 0.00074 0.00164 -0.00035 -0.00006 0.00123 149 3PZ 0.00199 0.00501 -0.00052 -0.00108 0.00014 150 4XX 0.00069 -0.00002 -0.00006 0.00002 0.00004 151 4YY 0.00019 0.00010 -0.00003 0.00000 0.00003 152 4ZZ -0.00030 -0.00011 0.00000 0.00002 0.00000 153 4XY 0.00008 0.00003 0.00001 -0.00002 -0.00002 154 4XZ 0.00028 0.00008 -0.00002 0.00000 0.00003 155 4YZ 0.00002 0.00009 0.00000 0.00000 -0.00002 156 20 C 1S 0.00003 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 -0.00001 0.00001 0.00003 158 2PX -0.00113 0.00006 -0.00002 0.00003 0.00006 159 2PY -0.00060 -0.00002 0.00000 0.00002 0.00001 160 2PZ 0.00005 0.00002 -0.00001 0.00001 0.00004 161 3S -0.00036 -0.00017 -0.00014 0.00021 0.00010 162 3PX -0.00135 0.00001 -0.00021 0.00035 0.00009 163 3PY -0.00092 -0.00032 0.00002 0.00018 -0.00004 164 3PZ 0.00000 0.00027 -0.00009 -0.00005 0.00006 165 4XX 0.00046 0.00000 0.00000 0.00000 0.00000 166 4YY -0.00018 0.00000 0.00000 0.00000 0.00000 167 4ZZ -0.00007 0.00001 0.00000 0.00000 0.00000 168 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 170 4YZ -0.00001 0.00001 0.00000 0.00000 0.00000 171 21 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 172 2S 0.00058 -0.00005 0.00000 0.00001 0.00000 173 22 H 1S -0.00019 0.00000 0.00000 0.00000 0.00000 174 2S -0.00128 0.00010 0.00001 -0.00013 -0.00001 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 0.00056 -0.00011 0.00013 0.00004 0.00011 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 46 47 48 49 50 46 4XZ 0.00187 47 4YZ 0.00000 0.00104 48 5 H 1S 0.00001 0.00214 0.22184 49 2S 0.00001 0.00042 0.11517 0.16283 50 6 H 1S 0.00000 0.00002 -0.00001 -0.00067 0.21819 51 2S -0.00004 0.00007 -0.00072 -0.00360 0.11516 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 0.00000 0.00000 0.00008 -0.00011 54 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00001 -0.00026 56 2PZ 0.00004 0.00000 0.00000 0.00037 -0.00021 57 3S 0.00001 0.00000 0.00007 0.00128 -0.00331 58 3PX 0.00000 0.00000 -0.00002 -0.00003 -0.00001 59 3PY 0.00000 -0.00001 0.00001 0.00007 -0.00080 60 3PZ 0.00001 0.00000 0.00030 0.00399 -0.00233 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00004 63 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 68 2S -0.00001 0.00000 0.00001 0.00024 -0.00033 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 70 2S 0.00000 0.00000 0.00000 -0.00015 -0.00044 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00002 -0.00001 0.00000 0.00013 0.00008 77 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 78 3PY -0.00001 0.00001 0.00000 0.00000 0.00025 79 3PZ -0.00002 -0.00003 0.00000 -0.00004 0.00001 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 -0.00004 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00001 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 -0.00016 -0.00011 92 2PX -0.00001 0.00000 -0.00001 -0.00034 -0.00013 93 2PY 0.00000 0.00000 0.00000 0.00006 -0.00035 94 2PZ 0.00000 0.00000 -0.00001 0.00005 -0.00004 95 3S -0.00001 0.00000 0.00009 0.00184 -0.00424 96 3PX -0.00003 0.00000 -0.00024 0.00161 -0.00169 97 3PY 0.00000 0.00000 -0.00002 0.00014 0.00025 98 3PZ 0.00002 0.00000 -0.00035 -0.00018 -0.00050 99 4XX 0.00000 0.00000 0.00000 -0.00007 -0.00001 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00006 101 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00000 102 4XY 0.00000 0.00000 0.00000 -0.00001 0.00004 103 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00001 106 2S 0.00000 0.00000 0.00001 0.00030 -0.00087 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00008 0.00000 109 2PX 0.00000 0.00001 0.00000 0.00010 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00014 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00014 0.00000 112 3S 0.00002 0.00006 0.00007 0.00085 0.00000 113 3PX 0.00000 0.00007 0.00011 0.00083 0.00000 114 3PY 0.00005 0.00005 -0.00004 0.00003 -0.00006 115 3PZ 0.00000 -0.00002 0.00008 0.00088 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 -0.00002 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 -0.00016 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00012 0.00000 127 2PY 0.00000 0.00000 0.00000 -0.00005 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00009 0.00000 129 3S -0.00001 0.00000 0.00003 0.00016 0.00017 130 3PX -0.00001 0.00000 0.00003 0.00085 0.00002 131 3PY 0.00000 0.00000 -0.00002 -0.00030 0.00035 132 3PZ 0.00002 0.00000 -0.00001 0.00070 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 134 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00001 0.00000 141 19 O 1S -0.00005 -0.00001 0.00000 0.00014 0.00000 142 2S 0.00100 0.00015 -0.00007 -0.00204 0.00000 143 2PX 0.00342 0.00032 0.00000 0.00031 0.00000 144 2PY 0.00034 0.00013 0.00000 -0.00001 0.00000 145 2PZ -0.00006 0.00000 -0.00026 -0.00569 0.00000 146 3S 0.00102 0.00025 -0.00277 -0.01118 -0.00001 147 3PX 0.00170 0.00018 0.00091 0.00433 -0.00012 148 3PY 0.00027 0.00026 -0.00001 0.00001 -0.00003 149 3PZ 0.00093 0.00004 -0.00535 -0.02174 0.00000 150 4XX 0.00007 0.00002 0.00002 -0.00002 0.00000 151 4YY 0.00001 0.00001 0.00000 0.00002 0.00000 152 4ZZ 0.00000 0.00000 0.00009 0.00063 0.00000 153 4XY 0.00013 -0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00009 0.00011 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 157 2S 0.00000 0.00001 0.00000 0.00023 0.00000 158 2PX 0.00003 0.00002 0.00000 0.00023 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00019 0.00000 160 2PZ 0.00001 0.00000 0.00000 0.00030 0.00000 161 3S -0.00007 0.00003 0.00017 0.00154 0.00000 162 3PX 0.00006 0.00004 0.00019 0.00146 0.00000 163 3PY -0.00004 -0.00002 0.00023 0.00136 0.00000 164 3PZ -0.00002 0.00000 -0.00002 -0.00014 0.00000 165 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 167 4ZZ 0.00000 0.00000 0.00000 -0.00006 0.00000 168 4XY 0.00001 0.00000 0.00000 0.00001 0.00000 169 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 172 2S 0.00002 0.00000 0.00000 0.00024 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 174 2S -0.00008 0.00000 -0.00001 -0.00058 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00004 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00008 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00015 0.00000 179 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 180 3S -0.00001 0.00000 0.00002 0.00061 0.00000 181 3PX 0.00000 0.00003 0.00002 0.00058 0.00000 182 3PY -0.00001 0.00002 0.00004 0.00133 0.00000 183 3PZ 0.00001 -0.00002 0.00000 -0.00013 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 186 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 189 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 51 52 53 54 55 51 2S 0.16159 52 7 C 1S 0.00011 2.05154 53 2S -0.00184 -0.01179 0.30601 54 2PX -0.00003 0.00000 0.00000 0.41276 55 2PY -0.00404 0.00000 0.00000 0.00000 0.38130 56 2PZ -0.00343 0.00000 0.00000 0.00000 0.00000 57 3S -0.01200 -0.03454 0.23236 0.00000 0.00000 58 3PX -0.00002 0.00000 0.00000 0.10595 0.00000 59 3PY -0.00500 0.00000 0.00000 0.00000 0.09982 60 3PZ -0.00776 0.00000 0.00000 0.00000 0.00000 61 4XX -0.00005 -0.00143 0.00059 0.00000 0.00000 62 4YY 0.00064 -0.00122 -0.00370 0.00000 0.00000 63 4ZZ -0.00038 -0.00126 -0.00293 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00015 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00028 -0.00172 0.02781 0.06914 0.01234 68 2S -0.00059 -0.00049 0.00883 0.04309 0.00724 69 9 H 1S -0.00037 -0.00173 0.02848 0.06035 0.01178 70 2S -0.00157 -0.00073 0.01184 0.03893 0.00707 71 10 C 1S 0.00000 0.00000 -0.00014 0.00000 -0.00107 72 2S 0.00007 -0.00014 0.00365 0.00000 0.02286 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00031 -0.00107 0.02286 0.00000 0.07804 75 2PZ 0.00005 0.00000 0.00000 0.00000 0.00000 76 3S 0.00119 0.00015 0.00352 0.00000 0.02851 77 3PX 0.00000 0.00000 0.00000 -0.00044 0.00000 78 3PY 0.00300 -0.00142 0.01970 0.00000 0.03464 79 3PZ 0.00021 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 -0.00025 0.00000 -0.00059 81 4YY 0.00000 -0.00011 0.00255 0.00000 0.00259 82 4ZZ 0.00000 0.00000 -0.00022 0.00000 -0.00066 83 4XY 0.00000 0.00000 0.00000 0.00116 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 -0.00012 -0.00010 -0.00032 87 2S -0.00013 0.00013 -0.00218 -0.00156 -0.00464 88 12 H 1S 0.00000 0.00000 -0.00011 -0.00010 -0.00033 89 2S -0.00014 0.00011 -0.00187 -0.00153 -0.00473 90 13 C 1S 0.00011 0.00000 0.00000 0.00000 0.00000 91 2S -0.00172 0.00000 -0.00004 -0.00008 0.00000 92 2PX -0.00167 0.00000 -0.00004 -0.00004 0.00000 93 2PY -0.00496 0.00000 0.00000 0.00000 0.00000 94 2PZ -0.00050 0.00000 -0.00017 -0.00010 0.00000 95 3S -0.01393 0.00004 -0.00027 -0.00093 -0.00001 96 3PX -0.00405 0.00003 0.00000 -0.00025 -0.00003 97 3PY -0.00097 0.00000 -0.00006 -0.00009 0.00005 98 3PZ -0.00126 0.00018 -0.00268 -0.00109 0.00002 99 4XX -0.00037 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00069 0.00000 0.00000 0.00000 0.00000 101 4ZZ -0.00007 0.00000 0.00001 0.00002 0.00000 102 4XY 0.00013 0.00000 0.00000 0.00000 0.00000 103 4XZ -0.00005 0.00000 0.00001 0.00000 0.00000 104 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00074 0.00000 0.00000 0.00000 0.00000 106 2S -0.00427 0.00000 0.00007 0.00008 0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00003 0.00000 -0.00003 0.00000 -0.00012 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00008 0.00000 -0.00009 0.00000 -0.00029 111 2PZ 0.00000 0.00000 -0.00005 0.00000 -0.00022 112 3S 0.00020 0.00002 -0.00027 0.00001 -0.00105 113 3PX 0.00000 0.00000 0.00000 -0.00044 -0.00002 114 3PY -0.00026 0.00007 -0.00095 0.00000 -0.00103 115 3PZ 0.00000 0.00004 -0.00072 -0.00002 -0.00264 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00001 0.00000 0.00005 118 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00001 0.00000 0.00006 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00007 0.00000 0.00031 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00013 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00003 0.00000 0.00000 0.00000 -0.00001 127 2PY 0.00044 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00001 0.00000 -0.00003 -0.00002 0.00000 129 3S 0.00210 0.00001 -0.00031 -0.00002 -0.00023 130 3PX 0.00014 -0.00001 0.00016 0.00009 -0.00032 131 3PY 0.00336 0.00001 -0.00026 -0.00022 0.00006 132 3PZ 0.00004 0.00005 -0.00121 -0.00048 0.00009 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00013 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 142 2S 0.00013 0.00000 0.00000 0.00000 0.00000 143 2PX -0.00017 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00013 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00134 0.00000 -0.00003 -0.00009 0.00000 147 3PX -0.00107 0.00000 -0.00013 -0.00012 -0.00001 148 3PY 0.00072 0.00000 -0.00001 0.00000 -0.00001 149 3PZ 0.00000 0.00000 -0.00007 -0.00017 -0.00001 150 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00016 0.00000 -0.00002 -0.00012 -0.00001 162 3PX -0.00012 0.00000 0.00004 0.00017 0.00002 163 3PY -0.00004 0.00000 0.00001 0.00003 0.00000 164 3PZ -0.00001 0.00000 -0.00003 -0.00020 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00007 0.00000 0.00000 0.00017 -0.00001 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 0.00000 0.00000 0.00000 0.00000 181 3PX -0.00004 0.00000 0.00001 0.00000 -0.00001 182 3PY -0.00004 0.00000 0.00000 -0.00001 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 56 57 58 59 60 56 2PZ 0.38501 57 3S 0.00000 0.30554 58 3PX 0.00000 0.00000 0.08490 59 3PY 0.00000 0.00000 0.00000 0.08708 60 3PZ 0.10522 0.00000 0.00000 0.00000 0.09965 61 4XX 0.00000 0.00047 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.00280 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.00138 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.01678 0.03414 0.04416 0.00779 0.01168 68 2S 0.01079 0.00507 0.04178 0.00616 0.01004 69 9 H 1S 0.02604 0.03145 0.03749 0.00802 0.01756 70 2S 0.01702 0.00443 0.03795 0.00728 0.01775 71 10 C 1S 0.00000 0.00015 0.00000 -0.00142 0.00000 72 2S 0.00000 0.00352 0.00000 0.01970 0.00000 73 2PX 0.00000 0.00000 -0.00044 0.00000 0.00000 74 2PY 0.00000 0.02851 0.00000 0.03464 0.00000 75 2PZ 0.00092 0.00000 0.00000 0.00000 -0.00067 76 3S 0.00000 -0.00164 0.00000 0.02033 0.00000 77 3PX 0.00000 0.00000 -0.00116 0.00000 0.00000 78 3PY 0.00000 0.02033 0.00000 0.01512 0.00000 79 3PZ -0.00067 0.00000 0.00000 0.00000 -0.00405 80 4XX 0.00000 -0.00114 0.00000 -0.00116 0.00000 81 4YY 0.00000 0.00372 0.00000 0.00191 0.00000 82 4ZZ 0.00000 -0.00103 0.00000 -0.00168 0.00000 83 4XY 0.00000 0.00000 0.00074 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00104 0.00000 0.00000 0.00000 0.00074 86 11 H 1S -0.00001 -0.00214 -0.00074 -0.00261 -0.00025 87 2S -0.00007 -0.00751 -0.00278 -0.00824 -0.00008 88 12 H 1S -0.00004 -0.00150 -0.00063 -0.00247 -0.00056 89 2S -0.00040 -0.00509 -0.00264 -0.00784 -0.00109 90 13 C 1S 0.00000 0.00006 0.00007 0.00000 0.00014 91 2S -0.00016 -0.00084 -0.00074 0.00004 -0.00200 92 2PX -0.00026 -0.00026 -0.00010 0.00001 -0.00254 93 2PY 0.00000 0.00000 -0.00005 0.00000 0.00002 94 2PZ -0.00014 -0.00334 0.00024 0.00015 -0.00100 95 3S -0.00015 0.00182 -0.00212 0.00013 0.00207 96 3PX -0.00019 0.00182 -0.00004 -0.00005 -0.00002 97 3PY -0.00023 -0.00019 -0.00016 0.00041 -0.00029 98 3PZ -0.00143 -0.01143 -0.00011 0.00034 -0.00117 99 4XX 0.00000 -0.00002 -0.00003 0.00000 -0.00007 100 4YY 0.00000 -0.00007 -0.00002 0.00000 -0.00009 101 4ZZ 0.00006 0.00019 0.00012 0.00000 0.00043 102 4XY 0.00000 0.00000 0.00000 -0.00003 -0.00001 103 4XZ 0.00007 0.00006 0.00000 0.00000 0.00020 104 4YZ 0.00000 0.00001 0.00000 0.00002 0.00001 105 14 H 1S 0.00000 0.00005 -0.00005 0.00001 0.00017 106 2S 0.00029 0.00076 0.00000 0.00015 0.00195 107 15 C 1S 0.00000 -0.00001 0.00000 0.00007 0.00000 108 2S -0.00006 -0.00067 0.00000 -0.00183 -0.00081 109 2PX 0.00000 -0.00002 -0.00022 -0.00001 0.00000 110 2PY -0.00006 -0.00320 -0.00001 -0.00407 -0.00057 111 2PZ -0.00007 -0.00056 0.00000 -0.00221 -0.00049 112 3S 0.00042 -0.00149 0.00004 -0.00296 0.00124 113 3PX 0.00000 -0.00002 -0.00155 -0.00004 0.00001 114 3PY 0.00224 -0.00686 0.00001 -0.00365 0.00289 115 3PZ -0.00064 -0.00185 -0.00004 -0.00542 -0.00067 116 4XX 0.00000 -0.00008 0.00000 -0.00007 -0.00005 117 4YY 0.00000 0.00026 0.00000 0.00052 0.00001 118 4ZZ 0.00000 -0.00003 0.00000 -0.00031 0.00003 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00001 0.00007 0.00000 0.00019 0.00002 122 16 H 1S 0.00000 0.00008 0.00000 0.00025 0.00001 123 2S 0.00005 0.00119 0.00000 0.00300 0.00021 124 17 C 1S 0.00000 0.00001 0.00000 0.00001 0.00002 125 2S -0.00001 -0.00030 -0.00001 -0.00022 -0.00028 126 2PX 0.00002 0.00014 -0.00001 -0.00048 0.00028 127 2PY -0.00001 -0.00015 0.00011 0.00005 -0.00044 128 2PZ -0.00008 -0.00144 -0.00019 0.00035 -0.00113 129 3S -0.00110 -0.00272 -0.00011 -0.00155 -0.00378 130 3PX 0.00006 0.00113 0.00001 -0.00146 0.00017 131 3PY -0.00095 -0.00154 -0.00019 0.00000 -0.00244 132 3PZ -0.00204 -0.00716 -0.00062 0.00147 -0.00416 133 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 134 4YY 0.00000 0.00002 0.00000 0.00003 -0.00002 135 4ZZ 0.00000 0.00002 0.00001 -0.00001 0.00002 136 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 137 4XZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 138 4YZ 0.00000 -0.00003 0.00000 0.00002 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00001 -0.00002 -0.00004 0.00002 -0.00012 141 19 O 1S 0.00000 0.00001 0.00001 0.00000 0.00000 142 2S 0.00000 -0.00014 -0.00011 -0.00001 -0.00007 143 2PX 0.00000 0.00001 -0.00006 -0.00006 0.00035 144 2PY 0.00000 0.00004 0.00005 -0.00002 -0.00003 145 2PZ 0.00000 0.00002 -0.00021 -0.00008 0.00049 146 3S -0.00013 -0.00141 -0.00083 -0.00003 -0.00123 147 3PX -0.00020 0.00026 -0.00024 -0.00027 0.00191 148 3PY -0.00002 0.00023 0.00019 -0.00018 -0.00021 149 3PZ 0.00004 0.00018 -0.00104 -0.00039 0.00210 150 4XX 0.00000 -0.00001 -0.00001 -0.00001 0.00002 151 4YY 0.00000 0.00002 0.00001 0.00000 -0.00001 152 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00004 153 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 154 4XZ 0.00000 0.00000 0.00002 0.00000 0.00001 155 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 -0.00007 0.00001 0.00004 158 2PX 0.00000 0.00003 -0.00007 -0.00001 0.00007 159 2PY 0.00000 0.00003 0.00000 0.00000 0.00002 160 2PZ 0.00000 -0.00008 -0.00011 0.00002 0.00000 161 3S 0.00003 0.00011 -0.00059 -0.00003 0.00023 162 3PX 0.00002 0.00057 0.00049 0.00008 0.00033 163 3PY 0.00001 0.00015 0.00001 -0.00003 0.00018 164 3PZ 0.00000 -0.00021 -0.00060 0.00010 -0.00007 165 4XX 0.00000 0.00002 0.00002 0.00000 0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00001 -0.00001 0.00000 -0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00004 0.00006 0.00001 0.00003 173 22 H 1S 0.00000 -0.00015 -0.00015 0.00001 0.00000 174 2S 0.00000 -0.00134 0.00044 -0.00009 -0.00003 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00001 0.00001 0.00001 0.00001 177 2PX 0.00000 0.00003 0.00000 -0.00002 0.00001 178 2PY 0.00000 0.00000 -0.00003 -0.00001 0.00003 179 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00002 180 3S 0.00001 0.00016 0.00005 -0.00003 0.00027 181 3PX 0.00002 0.00043 -0.00001 -0.00031 0.00014 182 3PY 0.00001 0.00007 -0.00028 -0.00005 0.00031 183 3PZ 0.00000 0.00010 0.00022 -0.00014 -0.00010 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 4XX 0.00112 62 4YY -0.00013 0.00123 63 4ZZ -0.00003 -0.00010 0.00093 64 4XY 0.00000 0.00000 0.00000 0.00093 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00129 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00318 -0.00087 -0.00067 0.00163 0.00209 68 2S 0.00316 -0.00135 -0.00107 0.00036 0.00050 69 9 H 1S 0.00213 -0.00083 -0.00027 0.00136 0.00277 70 2S 0.00219 -0.00133 -0.00015 0.00031 0.00062 71 10 C 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 72 2S -0.00025 0.00255 -0.00022 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00116 0.00000 74 2PY -0.00059 0.00259 -0.00066 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00114 0.00372 -0.00103 0.00000 0.00000 77 3PX 0.00000 0.00000 0.00000 0.00074 0.00000 78 3PY -0.00116 0.00191 -0.00168 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00001 -0.00001 0.00000 0.00000 0.00000 81 4YY -0.00001 -0.00001 -0.00002 0.00000 0.00000 82 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 -0.00016 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00002 0.00000 0.00005 0.00000 87 2S 0.00006 -0.00014 0.00014 0.00024 -0.00001 88 12 H 1S 0.00000 0.00002 0.00000 0.00004 0.00000 89 2S 0.00007 -0.00009 0.00012 0.00023 -0.00002 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00002 92 2PX 0.00000 0.00000 0.00001 0.00000 0.00003 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00001 -0.00001 0.00002 0.00000 0.00007 95 3S 0.00007 -0.00007 0.00003 0.00000 0.00012 96 3PX 0.00001 -0.00002 0.00005 0.00000 0.00004 97 3PY 0.00001 0.00000 -0.00001 -0.00001 0.00001 98 3PZ 0.00018 -0.00016 0.00009 0.00000 0.00024 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00001 0.00000 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 112 3S 0.00000 0.00001 0.00001 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY -0.00007 0.00003 0.00011 0.00000 0.00000 115 3PZ 0.00007 -0.00002 -0.00003 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00003 0.00002 -0.00005 -0.00001 0.00000 130 3PX 0.00000 0.00001 0.00000 -0.00001 -0.00001 131 3PY 0.00002 0.00003 -0.00007 0.00001 0.00001 132 3PZ 0.00011 -0.00006 -0.00002 0.00001 0.00005 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 0.00000 -0.00001 0.00000 0.00000 147 3PX 0.00002 0.00000 -0.00002 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 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 66 67 68 69 70 66 4YZ 0.00085 67 8 H 1S 0.00044 0.21466 68 2S 0.00008 0.10880 0.15501 69 9 H 1S 0.00066 -0.00050 -0.00744 0.21534 70 2S 0.00013 -0.00735 -0.02040 0.11192 0.15203 71 10 C 1S 0.00000 0.00000 0.00013 0.00000 0.00011 72 2S 0.00000 -0.00012 -0.00218 -0.00011 -0.00187 73 2PX 0.00000 -0.00010 -0.00156 -0.00010 -0.00153 74 2PY 0.00000 -0.00032 -0.00464 -0.00033 -0.00473 75 2PZ 0.00104 -0.00001 -0.00007 -0.00004 -0.00040 76 3S 0.00000 -0.00214 -0.00751 -0.00150 -0.00509 77 3PX 0.00000 -0.00074 -0.00278 -0.00063 -0.00264 78 3PY 0.00000 -0.00261 -0.00824 -0.00247 -0.00784 79 3PZ 0.00074 -0.00025 -0.00008 -0.00056 -0.00109 80 4XX 0.00000 0.00000 0.00006 0.00000 0.00007 81 4YY 0.00000 0.00002 -0.00014 0.00002 -0.00009 82 4ZZ 0.00000 0.00000 0.00014 0.00000 0.00012 83 4XY 0.00000 0.00005 0.00024 0.00004 0.00023 84 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 85 4YZ -0.00010 0.00001 0.00005 0.00002 0.00008 86 11 H 1S 0.00001 -0.00003 -0.00143 0.00000 0.00036 87 2S 0.00005 -0.00143 -0.00710 0.00035 0.00345 88 12 H 1S 0.00002 0.00000 0.00035 -0.00004 -0.00165 89 2S 0.00008 0.00036 0.00345 -0.00165 -0.00732 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 91 2S 0.00000 0.00000 0.00013 0.00000 -0.00027 92 2PX 0.00000 0.00000 0.00016 0.00000 -0.00012 93 2PY 0.00000 0.00000 0.00002 0.00000 0.00001 94 2PZ 0.00000 0.00000 0.00028 -0.00002 -0.00027 95 3S 0.00000 0.00005 0.00103 -0.00030 -0.00198 96 3PX 0.00000 0.00008 0.00083 -0.00006 -0.00055 97 3PY -0.00005 0.00003 0.00035 -0.00003 -0.00005 98 3PZ 0.00000 0.00007 0.00211 -0.00078 -0.00034 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 100 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 101 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 104 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 106 2S 0.00000 0.00000 -0.00018 0.00002 0.00045 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00000 0.00008 0.00000 0.00009 109 2PX 0.00000 0.00000 0.00006 0.00000 0.00001 110 2PY 0.00003 0.00000 0.00012 0.00000 0.00014 111 2PZ 0.00004 0.00000 0.00012 0.00000 0.00016 112 3S 0.00005 0.00000 0.00020 0.00001 0.00036 113 3PX 0.00000 -0.00003 0.00001 -0.00003 -0.00009 114 3PY 0.00004 -0.00008 -0.00016 -0.00008 -0.00001 115 3PZ 0.00012 0.00014 0.00105 0.00013 0.00093 116 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 -0.00001 0.00000 -0.00001 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 121 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00000 -0.00013 0.00000 -0.00014 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00001 126 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 128 2PZ 0.00000 0.00000 0.00005 0.00000 0.00016 129 3S 0.00000 0.00001 0.00012 0.00006 0.00060 130 3PX 0.00000 -0.00001 -0.00032 0.00002 0.00004 131 3PY 0.00001 0.00001 0.00025 -0.00001 -0.00010 132 3PZ 0.00003 0.00003 0.00075 0.00001 0.00138 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00002 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 142 2S 0.00000 0.00000 0.00011 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00027 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00088 0.00000 0.00000 146 3S 0.00000 0.00000 0.00143 0.00000 0.00004 147 3PX 0.00000 0.00003 0.00203 0.00000 0.00006 148 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 149 3PZ 0.00000 -0.00017 0.00486 0.00000 0.00005 150 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 151 4YY 0.00000 0.00000 -0.00006 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00010 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00007 0.00000 0.00000 159 2PY 0.00000 0.00000 -0.00007 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00011 -0.00070 0.00000 0.00002 162 3PX 0.00000 0.00012 0.00040 0.00000 -0.00002 163 3PY 0.00000 0.00003 0.00043 0.00000 -0.00001 164 3PZ 0.00000 -0.00026 -0.00021 0.00000 0.00002 165 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00011 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 -0.00013 0.00000 0.00000 174 2S 0.00000 0.00037 -0.00004 0.00000 0.00002 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 -0.00001 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 180 3S 0.00000 0.00000 -0.00004 0.00000 0.00000 181 3PX 0.00000 0.00000 -0.00023 0.00000 -0.00001 182 3PY 0.00000 0.00000 0.00013 0.00000 0.00000 183 3PZ 0.00000 0.00000 -0.00023 0.00000 -0.00001 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 10 C 1S 2.05154 72 2S -0.01179 0.30601 73 2PX 0.00000 0.00000 0.41276 74 2PY 0.00000 0.00000 0.00000 0.38130 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.38501 76 3S -0.03454 0.23236 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.10595 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.09982 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.10522 80 4XX -0.00143 0.00059 0.00000 0.00000 0.00000 81 4YY -0.00122 -0.00370 0.00000 0.00000 0.00000 82 4ZZ -0.00126 -0.00293 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S -0.00172 0.02781 0.06914 0.01234 0.01678 87 2S -0.00049 0.00883 0.04310 0.00724 0.01079 88 12 H 1S -0.00173 0.02848 0.06035 0.01178 0.02604 89 2S -0.00073 0.01184 0.03893 0.00707 0.01702 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 92 2PX 0.00000 0.00000 0.00000 -0.00001 0.00002 93 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 94 2PZ 0.00000 -0.00003 -0.00002 0.00000 -0.00008 95 3S 0.00001 -0.00031 -0.00002 -0.00023 -0.00110 96 3PX -0.00001 0.00016 0.00009 -0.00032 0.00006 97 3PY 0.00001 -0.00025 -0.00022 0.00006 -0.00095 98 3PZ 0.00005 -0.00121 -0.00048 0.00009 -0.00204 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 15 C 1S 0.00000 -0.00013 0.00000 -0.00010 -0.00094 108 2S -0.00012 0.00326 0.00007 0.00236 0.02109 109 2PX 0.00000 0.00011 0.00050 0.00006 0.00036 110 2PY -0.00013 0.00256 0.00004 -0.00070 0.00986 111 2PZ -0.00091 0.01933 0.00035 0.00992 0.05980 112 3S -0.00007 0.00229 -0.00007 0.00181 0.02078 113 3PX -0.00001 0.00005 0.00285 0.00004 0.00013 114 3PY -0.00035 0.00281 -0.00002 -0.00164 0.00296 115 3PZ -0.00113 0.01501 0.00034 0.00727 0.02281 116 4XX 0.00000 -0.00024 0.00000 -0.00002 -0.00062 117 4YY 0.00000 -0.00022 0.00000 -0.00001 -0.00029 118 4ZZ -0.00008 0.00203 0.00004 0.00101 0.00094 119 4XY 0.00000 0.00000 0.00004 0.00000 0.00001 120 4XZ 0.00000 0.00002 0.00103 0.00001 0.00003 121 4YZ -0.00003 0.00057 0.00001 0.00017 0.00132 122 16 H 1S 0.00000 -0.00011 0.00000 -0.00026 -0.00020 123 2S 0.00011 -0.00184 -0.00003 -0.00404 -0.00342 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00004 -0.00008 0.00000 -0.00016 126 2PX 0.00000 -0.00004 -0.00004 0.00000 -0.00026 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 -0.00017 -0.00010 0.00000 -0.00014 129 3S 0.00004 -0.00027 -0.00093 -0.00001 -0.00015 130 3PX 0.00003 0.00000 -0.00025 -0.00003 -0.00019 131 3PY 0.00000 -0.00006 -0.00009 0.00005 -0.00023 132 3PZ 0.00018 -0.00268 -0.00109 0.00002 -0.00143 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00006 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00001 0.00000 0.00000 0.00007 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00007 0.00008 0.00002 0.00029 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00001 147 3PX 0.00000 0.00001 0.00000 -0.00001 0.00002 148 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 149 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00002 -0.00012 -0.00001 0.00003 162 3PX 0.00000 0.00004 0.00017 0.00002 0.00002 163 3PY 0.00000 0.00001 0.00003 0.00000 0.00001 164 3PZ 0.00000 -0.00003 -0.00020 0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00017 -0.00001 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 76 77 78 79 80 76 3S 0.30554 77 3PX 0.00000 0.08490 78 3PY 0.00000 0.00000 0.08708 79 3PZ 0.00000 0.00000 0.00000 0.09965 80 4XX 0.00047 0.00000 0.00000 0.00000 0.00112 81 4YY -0.00280 0.00000 0.00000 0.00000 -0.00013 82 4ZZ -0.00138 0.00000 0.00000 0.00000 -0.00003 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.03414 0.04416 0.00779 0.01168 0.00318 87 2S 0.00507 0.04178 0.00616 0.01004 0.00316 88 12 H 1S 0.03145 0.03749 0.00801 0.01756 0.00213 89 2S 0.00443 0.03795 0.00728 0.01775 0.00219 90 13 C 1S 0.00001 0.00000 0.00001 0.00002 0.00000 91 2S -0.00030 -0.00001 -0.00022 -0.00028 0.00000 92 2PX 0.00014 -0.00001 -0.00048 0.00028 0.00000 93 2PY -0.00015 0.00011 0.00005 -0.00044 0.00000 94 2PZ -0.00144 -0.00019 0.00035 -0.00113 0.00000 95 3S -0.00272 -0.00011 -0.00155 -0.00378 0.00003 96 3PX 0.00112 0.00001 -0.00146 0.00017 0.00000 97 3PY -0.00154 -0.00019 0.00000 -0.00244 0.00002 98 3PZ -0.00716 -0.00062 0.00147 -0.00416 0.00011 99 4XX -0.00001 0.00000 -0.00003 0.00000 0.00000 100 4YY 0.00002 0.00000 0.00003 -0.00002 0.00000 101 4ZZ 0.00002 0.00001 -0.00001 0.00002 0.00000 102 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000 103 4XZ -0.00001 0.00000 -0.00002 0.00000 0.00000 104 4YZ -0.00003 0.00000 0.00002 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 -0.00004 0.00002 -0.00012 0.00000 107 15 C 1S 0.00063 0.00000 -0.00022 -0.00064 0.00000 108 2S 0.00252 0.00004 0.00198 0.01612 -0.00023 109 2PX 0.00023 0.00120 0.00009 0.00000 0.00000 110 2PY 0.00562 0.00002 0.00006 0.00566 -0.00003 111 2PZ 0.02730 0.00026 0.00641 0.02754 -0.00056 112 3S -0.01106 -0.00018 0.00260 -0.00023 -0.00091 113 3PX 0.00011 0.00375 0.00007 -0.00008 -0.00001 114 3PY 0.00337 -0.00002 -0.00248 -0.00065 0.00001 115 3PZ 0.02165 0.00031 0.00545 0.00966 -0.00106 116 4XX -0.00091 -0.00001 -0.00019 -0.00112 0.00001 117 4YY -0.00125 0.00000 -0.00023 -0.00072 0.00000 118 4ZZ 0.00358 0.00002 0.00076 0.00106 0.00001 119 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 120 4XZ 0.00002 0.00068 0.00000 0.00001 0.00000 121 4YZ 0.00036 0.00000 0.00022 0.00026 -0.00002 122 16 H 1S -0.00331 -0.00001 -0.00080 -0.00233 0.00000 123 2S -0.01200 -0.00002 -0.00500 -0.00776 -0.00005 124 17 C 1S 0.00006 0.00007 0.00000 0.00014 0.00000 125 2S -0.00084 -0.00074 0.00004 -0.00200 0.00000 126 2PX -0.00026 -0.00010 0.00001 -0.00254 0.00000 127 2PY 0.00000 -0.00005 0.00000 0.00002 0.00000 128 2PZ -0.00334 0.00024 0.00015 -0.00100 0.00001 129 3S 0.00182 -0.00212 0.00013 0.00207 0.00007 130 3PX 0.00182 -0.00004 -0.00005 -0.00002 0.00001 131 3PY -0.00019 -0.00016 0.00041 -0.00029 0.00001 132 3PZ -0.01144 -0.00011 0.00034 -0.00117 0.00018 133 4XX -0.00002 -0.00003 0.00000 -0.00007 0.00000 134 4YY -0.00007 -0.00002 0.00000 -0.00009 0.00000 135 4ZZ 0.00019 0.00012 0.00000 0.00043 0.00000 136 4XY 0.00000 0.00000 -0.00003 -0.00001 0.00000 137 4XZ 0.00006 0.00000 0.00000 0.00020 0.00000 138 4YZ 0.00001 0.00000 0.00002 0.00001 0.00000 139 18 H 1S 0.00005 -0.00005 0.00001 0.00017 0.00000 140 2S 0.00076 0.00000 0.00016 0.00195 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00001 0.00001 0.00001 0.00000 143 2PX 0.00003 0.00000 -0.00002 0.00001 0.00000 144 2PY 0.00000 -0.00003 -0.00001 0.00003 0.00000 145 2PZ 0.00000 0.00002 -0.00002 -0.00002 0.00000 146 3S 0.00016 0.00005 -0.00003 0.00027 0.00000 147 3PX 0.00043 -0.00001 -0.00031 0.00014 0.00000 148 3PY 0.00007 -0.00028 -0.00005 0.00031 0.00000 149 3PZ 0.00010 0.00022 -0.00014 -0.00010 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 -0.00007 0.00001 0.00004 0.00000 158 2PX 0.00003 -0.00007 -0.00001 0.00007 0.00000 159 2PY 0.00003 0.00000 0.00000 0.00002 0.00000 160 2PZ -0.00008 -0.00011 0.00002 0.00000 0.00000 161 3S 0.00011 -0.00059 -0.00003 0.00023 0.00000 162 3PX 0.00057 0.00049 0.00008 0.00033 0.00000 163 3PY 0.00015 0.00001 -0.00003 0.00018 0.00000 164 3PZ -0.00021 -0.00060 0.00010 -0.00007 0.00000 165 4XX 0.00002 0.00002 0.00000 0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00004 0.00006 0.00001 0.00003 0.00000 173 22 H 1S -0.00015 -0.00015 0.00001 0.00000 0.00000 174 2S -0.00134 0.00044 -0.00008 -0.00003 0.00001 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 0.00049 0.00000 180 3S -0.00141 -0.00083 -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 0.00210 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 81 82 83 84 85 81 4YY 0.00123 82 4ZZ -0.00010 0.00093 83 4XY 0.00000 0.00000 0.00093 84 4XZ 0.00000 0.00000 0.00000 0.00129 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 86 11 H 1S -0.00087 -0.00067 0.00163 0.00209 0.00044 87 2S -0.00135 -0.00107 0.00036 0.00050 0.00008 88 12 H 1S -0.00083 -0.00027 0.00136 0.00277 0.00066 89 2S -0.00133 -0.00015 0.00031 0.00062 0.00013 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00002 -0.00005 -0.00001 0.00000 0.00000 96 3PX 0.00001 0.00000 -0.00001 -0.00001 0.00000 97 3PY 0.00003 -0.00007 0.00001 0.00001 0.00001 98 3PZ -0.00006 -0.00002 0.00001 0.00005 0.00003 99 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 -0.00007 0.00000 0.00000 -0.00003 108 2S -0.00017 0.00193 0.00000 0.00002 0.00061 109 2PX 0.00000 0.00005 0.00005 0.00099 0.00001 110 2PY -0.00001 0.00092 0.00000 0.00001 0.00016 111 2PZ -0.00042 0.00137 0.00001 0.00003 0.00121 112 3S -0.00036 0.00262 0.00000 0.00001 0.00026 113 3PX 0.00000 0.00002 0.00007 0.00049 0.00000 114 3PY -0.00029 0.00048 0.00000 0.00000 0.00033 115 3PZ -0.00064 0.00096 0.00000 0.00001 0.00022 116 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00001 117 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 118 4ZZ -0.00006 0.00001 0.00000 -0.00001 -0.00004 119 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 120 4XZ 0.00000 0.00000 0.00003 -0.00013 0.00000 121 4YZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 122 16 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00005 123 2S 0.00064 -0.00038 0.00000 0.00000 0.00015 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00002 0.00000 126 2PX 0.00000 0.00001 0.00000 0.00003 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ -0.00001 0.00002 0.00000 0.00007 0.00000 129 3S -0.00007 0.00003 0.00000 0.00012 0.00000 130 3PX -0.00002 0.00005 0.00000 0.00004 0.00000 131 3PY 0.00000 -0.00001 -0.00001 0.00001 -0.00005 132 3PZ -0.00016 0.00009 0.00000 0.00024 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 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 86 87 88 89 90 86 11 H 1S 0.21466 87 2S 0.10880 0.15501 88 12 H 1S -0.00050 -0.00744 0.21534 89 2S -0.00735 -0.02040 0.11192 0.15203 90 13 C 1S 0.00000 0.00000 0.00000 0.00000 2.05399 91 2S 0.00000 0.00000 0.00000 0.00001 -0.01374 92 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 93 2PY 0.00000 0.00000 0.00000 -0.00004 0.00000 94 2PZ 0.00000 0.00005 0.00000 0.00016 0.00000 95 3S 0.00001 0.00012 0.00006 0.00060 -0.03163 96 3PX -0.00001 -0.00032 0.00002 0.00004 0.00000 97 3PY 0.00001 0.00025 -0.00001 -0.00010 0.00000 98 3PZ 0.00003 0.00075 0.00001 0.00138 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 -0.00137 100 4YY 0.00000 0.00000 0.00000 0.00000 -0.00138 101 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00099 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00206 106 2S 0.00000 0.00002 0.00000 0.00000 -0.00148 107 15 C 1S 0.00000 0.00016 0.00000 0.00014 0.00000 108 2S -0.00013 -0.00282 -0.00014 -0.00251 0.00000 109 2PX -0.00011 -0.00274 -0.00007 -0.00117 0.00000 110 2PY 0.00000 -0.00003 0.00000 -0.00002 0.00000 111 2PZ -0.00036 -0.00481 -0.00041 -0.00596 0.00000 112 3S -0.00123 -0.00921 -0.00181 -0.00648 0.00002 113 3PX 0.00007 -0.00259 0.00006 -0.00098 0.00009 114 3PY 0.00007 -0.00002 0.00006 0.00010 0.00005 115 3PZ -0.00310 -0.00718 -0.00257 -0.00928 0.00003 116 4XX 0.00001 0.00028 0.00000 0.00016 0.00000 117 4YY 0.00000 -0.00011 0.00000 -0.00015 0.00000 118 4ZZ 0.00004 0.00000 0.00006 0.00020 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00006 0.00027 0.00004 0.00022 0.00000 121 4YZ 0.00000 -0.00002 0.00000 -0.00002 0.00000 122 16 H 1S -0.00001 -0.00033 -0.00001 -0.00044 0.00000 123 2S -0.00028 -0.00059 -0.00037 -0.00157 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 125 2S 0.00000 0.00013 0.00000 -0.00027 -0.00078 126 2PX 0.00000 0.00016 0.00000 -0.00012 0.00000 127 2PY 0.00000 0.00002 0.00000 0.00001 -0.00373 128 2PZ 0.00000 0.00028 -0.00002 -0.00027 0.00000 129 3S 0.00005 0.00103 -0.00030 -0.00198 0.00004 130 3PX 0.00008 0.00083 -0.00006 -0.00055 0.00000 131 3PY 0.00003 0.00035 -0.00003 -0.00005 -0.00157 132 3PZ 0.00007 0.00211 -0.00078 -0.00034 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00002 0.00000 134 4YY 0.00000 0.00000 0.00000 -0.00001 -0.00033 135 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 138 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 140 2S 0.00000 -0.00018 0.00002 0.00045 0.00022 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00004 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00023 0.00000 -0.00001 0.00000 148 3PY 0.00000 0.00013 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00023 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 158 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00011 -0.00070 0.00000 0.00002 0.00000 162 3PX 0.00012 0.00040 0.00000 -0.00002 0.00000 163 3PY 0.00003 0.00043 0.00000 -0.00001 0.00000 164 3PZ -0.00026 -0.00021 0.00000 0.00002 0.00000 165 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00011 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 174 2S 0.00037 -0.00004 0.00000 0.00002 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 0.00000 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00088 0.00000 0.00000 0.00000 180 3S 0.00000 0.00143 0.00000 0.00004 0.00000 181 3PX 0.00003 0.00203 0.00000 0.00006 0.00000 182 3PY 0.00000 0.00004 0.00000 0.00000 0.00000 183 3PZ -0.00017 0.00486 0.00000 0.00005 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 91 92 93 94 95 91 2S 0.32469 92 2PX 0.00000 0.38944 93 2PY 0.00000 0.00000 0.42584 94 2PZ 0.00000 0.00000 0.00000 0.35073 95 3S 0.21601 0.00000 0.00000 0.00000 0.27551 96 3PX 0.00000 0.08855 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.07830 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.12218 0.00000 99 4XX -0.00191 0.00000 0.00000 0.00000 -0.00028 100 4YY -0.00115 0.00000 0.00000 0.00000 -0.00160 101 4ZZ -0.00898 0.00000 0.00000 0.00000 -0.00539 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.03202 0.05313 0.03093 0.01356 0.04354 106 2S 0.01443 0.03449 0.01921 0.00870 0.03185 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 108 2S -0.00009 -0.00007 -0.00026 -0.00002 -0.00152 109 2PX -0.00015 -0.00002 -0.00033 -0.00007 0.00037 110 2PY -0.00023 -0.00007 -0.00048 -0.00002 -0.00555 111 2PZ -0.00004 -0.00008 -0.00008 -0.00001 0.00026 112 3S -0.00078 -0.00164 -0.00121 -0.00008 -0.00352 113 3PX -0.00144 -0.00024 -0.00306 -0.00047 0.00070 114 3PY -0.00124 -0.00059 0.00013 0.00033 -0.00969 115 3PZ -0.00045 -0.00075 -0.00075 -0.00044 0.00009 116 4XX 0.00000 -0.00001 -0.00001 0.00002 -0.00009 117 4YY 0.00002 0.00002 0.00008 0.00000 0.00042 118 4ZZ 0.00000 0.00001 -0.00001 0.00000 -0.00008 119 4XY 0.00001 0.00000 0.00008 0.00001 0.00007 120 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00001 0.00002 0.00000 0.00003 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00017 123 2S 0.00013 0.00003 0.00044 0.00001 0.00210 124 17 C 1S -0.00078 0.00000 -0.00373 0.00000 0.00004 125 2S 0.01375 0.00000 0.04897 0.00000 0.00988 126 2PX 0.00000 0.01022 0.00000 0.00000 0.00000 127 2PY 0.04897 0.00000 0.10531 0.00000 0.03267 128 2PZ 0.00000 0.00000 0.00000 0.03041 0.00000 129 3S 0.00988 0.00000 0.03267 0.00000 -0.01182 130 3PX 0.00000 0.01661 0.00000 0.00000 0.00000 131 3PY 0.02385 0.00000 0.01501 0.00000 0.00993 132 3PZ 0.00000 0.00000 0.00000 0.04432 0.00000 133 4XX -0.00071 0.00000 -0.00161 0.00000 -0.00187 134 4YY 0.00363 0.00000 0.00206 0.00000 0.00373 135 4ZZ -0.00053 0.00000 -0.00117 0.00000 -0.00103 136 4XY 0.00000 0.00269 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00270 0.00000 139 18 H 1S -0.00020 -0.00011 -0.00061 -0.00003 -0.00326 140 2S -0.00291 -0.00195 -0.00808 -0.00047 -0.01125 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00002 0.00000 0.00000 0.00009 147 3PX 0.00001 0.00005 0.00000 0.00000 0.00050 148 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 162 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.00003 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00011 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00006 183 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 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 3PX 0.07833 97 3PY 0.00000 0.05822 98 3PZ 0.00000 0.00000 0.14297 99 4XX 0.00000 0.00000 0.00000 0.00099 100 4YY 0.00000 0.00000 0.00000 -0.00013 0.00088 101 4ZZ 0.00000 0.00000 0.00000 0.00009 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.02348 0.01319 0.00594 0.00144 -0.00054 106 2S 0.02284 0.00964 0.00557 0.00190 -0.00079 107 15 C 1S -0.00006 0.00003 -0.00002 0.00000 0.00000 108 2S -0.00045 -0.00223 -0.00016 0.00000 0.00001 109 2PX 0.00031 0.00004 -0.00021 0.00000 0.00003 110 2PY -0.00073 -0.00460 -0.00017 0.00000 0.00003 111 2PZ -0.00012 0.00056 -0.00094 0.00000 0.00001 112 3S -0.00314 -0.00119 0.00052 0.00001 0.00006 113 3PX -0.00010 -0.00149 -0.00040 0.00007 0.00005 114 3PY -0.00180 -0.00162 0.00067 0.00003 0.00008 115 3PZ -0.00083 0.00062 -0.00312 0.00002 0.00001 116 4XX -0.00014 -0.00010 0.00024 0.00000 0.00000 117 4YY 0.00006 0.00051 0.00001 0.00000 0.00000 118 4ZZ 0.00017 -0.00018 -0.00012 0.00000 0.00000 119 4XY 0.00001 0.00011 0.00003 0.00000 0.00000 120 4XZ 0.00001 0.00001 0.00005 0.00000 0.00000 121 4YZ 0.00003 0.00003 0.00000 0.00000 0.00000 122 16 H 1S 0.00002 0.00035 0.00000 0.00000 0.00000 123 2S 0.00014 0.00336 0.00004 0.00000 -0.00001 124 17 C 1S 0.00000 -0.00157 0.00000 0.00000 -0.00033 125 2S 0.00000 0.02385 0.00000 -0.00071 0.00363 126 2PX 0.01661 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00000 0.01501 0.00000 -0.00161 0.00206 128 2PZ 0.00000 0.00000 0.04432 0.00000 0.00000 129 3S 0.00000 0.00993 0.00000 -0.00187 0.00373 130 3PX 0.02635 0.00000 0.00000 0.00000 0.00000 131 3PY 0.00000 0.00081 0.00000 -0.00162 0.00071 132 3PZ 0.00000 0.00000 0.07345 0.00000 0.00000 133 4XX 0.00000 -0.00162 0.00000 0.00003 -0.00002 134 4YY 0.00000 0.00071 0.00000 -0.00002 -0.00004 135 4ZZ 0.00000 -0.00100 0.00000 0.00001 -0.00006 136 4XY 0.00087 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00146 0.00000 0.00000 139 18 H 1S -0.00020 -0.00352 -0.00005 0.00000 0.00002 140 2S -0.00174 -0.01326 -0.00032 0.00022 -0.00018 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00008 0.00001 0.00000 0.00000 0.00000 144 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ -0.00001 0.00000 0.00001 0.00000 0.00000 146 3S 0.00053 0.00006 -0.00004 0.00000 0.00000 147 3PX 0.00131 0.00016 0.00000 0.00000 0.00000 148 3PY -0.00011 -0.00001 -0.00001 0.00000 0.00000 149 3PZ -0.00013 -0.00001 0.00011 0.00000 0.00000 150 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00003 0.00001 0.00000 0.00000 0.00000 162 3PX -0.00001 0.00002 0.00001 0.00000 0.00000 163 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 164 3PZ -0.00005 0.00000 -0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00006 0.00000 -0.00001 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00010 0.00002 -0.00002 0.00000 0.00000 181 3PX 0.00029 0.00007 -0.00004 0.00000 0.00000 182 3PY 0.00015 0.00001 0.00001 0.00000 0.00000 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 101 102 103 104 105 101 4ZZ 0.00081 102 4XY 0.00000 0.00146 103 4XZ 0.00000 0.00000 0.00054 104 4YZ 0.00000 0.00000 0.00000 0.00087 105 14 H 1S -0.00053 0.00309 0.00102 0.00080 0.21538 106 2S -0.00010 0.00068 0.00016 0.00017 0.11173 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00002 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00005 0.00000 0.00002 0.00000 110 2PY 0.00000 0.00006 0.00000 0.00002 0.00000 111 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 112 3S 0.00000 0.00017 0.00000 0.00005 0.00008 113 3PX 0.00000 0.00006 0.00000 0.00007 0.00015 114 3PY 0.00000 0.00015 0.00001 0.00004 0.00004 115 3PZ 0.00001 0.00006 -0.00001 -0.00002 0.00004 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00053 0.00000 0.00000 0.00000 -0.00020 126 2PX 0.00000 0.00269 0.00000 0.00000 -0.00011 127 2PY -0.00117 0.00000 0.00000 0.00000 -0.00061 128 2PZ 0.00000 0.00000 0.00000 0.00270 -0.00003 129 3S -0.00103 0.00000 0.00000 0.00000 -0.00326 130 3PX 0.00000 0.00087 0.00000 0.00000 -0.00020 131 3PY -0.00100 0.00000 0.00000 0.00000 -0.00352 132 3PZ 0.00000 0.00000 0.00000 0.00146 -0.00005 133 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 134 4YY -0.00006 0.00000 0.00000 0.00000 0.00002 135 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 -0.00029 0.00000 0.00000 0.00007 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00005 0.00002 139 18 H 1S 0.00000 0.00007 0.00000 0.00002 -0.00001 140 2S 0.00013 0.00031 0.00000 0.00008 -0.00081 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 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 106 107 108 109 110 106 2S 0.15412 107 15 C 1S 0.00000 2.05302 108 2S 0.00009 -0.01117 0.30961 109 2PX 0.00025 0.00000 0.00000 0.38956 110 2PY 0.00017 0.00000 0.00000 0.00000 0.41078 111 2PZ 0.00008 0.00000 0.00000 0.00000 0.00000 112 3S 0.00125 -0.04060 0.24167 0.00000 0.00000 113 3PX 0.00184 0.00000 0.00000 0.09082 0.00000 114 3PY 0.00093 0.00000 0.00000 0.00000 0.09050 115 3PZ 0.00059 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00001 -0.00109 -0.00495 0.00000 0.00000 117 4YY -0.00002 -0.00138 0.00068 0.00000 0.00000 118 4ZZ 0.00000 -0.00108 -0.00492 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00180 0.02859 0.00005 0.09912 123 2S -0.00013 -0.00126 0.01167 0.00006 0.06378 124 17 C 1S 0.00022 0.00000 -0.00017 -0.00095 -0.00024 125 2S -0.00291 -0.00020 0.00481 0.01895 0.00436 126 2PX -0.00195 -0.00083 0.01582 0.02892 0.01089 127 2PY -0.00807 -0.00023 0.00478 0.01400 -0.00065 128 2PZ -0.00047 -0.00023 0.00444 0.01445 0.00306 129 3S -0.01125 0.00107 0.00018 0.02071 0.00897 130 3PX -0.00174 0.00027 0.00758 0.00592 0.00540 131 3PY -0.01326 -0.00026 0.00108 0.01066 0.00085 132 3PZ -0.00032 0.00006 0.00220 0.00631 0.00156 133 4XX 0.00022 -0.00004 0.00104 -0.00047 0.00092 134 4YY -0.00018 0.00000 -0.00025 -0.00043 -0.00010 135 4ZZ 0.00013 0.00000 -0.00002 -0.00003 0.00001 136 4XY 0.00031 -0.00005 0.00073 0.00092 0.00001 137 4XZ 0.00000 -0.00003 0.00058 0.00070 0.00047 138 4YZ 0.00008 -0.00001 0.00020 0.00056 0.00000 139 18 H 1S -0.00081 0.00000 -0.00009 -0.00038 0.00000 140 2S -0.00496 0.00015 -0.00190 -0.00682 0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 0.00000 0.00000 0.00000 0.00000 147 3PX -0.00004 0.00000 0.00001 0.00002 0.00002 148 3PY 0.00000 0.00000 0.00001 0.00000 0.00002 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00003 0.00015 0.00002 162 3PX 0.00000 0.00000 0.00002 0.00006 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00008 0.00000 164 3PZ 0.00000 0.00000 0.00001 0.00005 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00003 0.00008 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 -0.00001 -0.00003 0.00000 177 2PX 0.00000 0.00000 -0.00003 -0.00020 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 180 3S 0.00000 0.00001 -0.00047 -0.00202 0.00000 181 3PX 0.00000 0.00005 -0.00163 -0.00558 -0.00006 182 3PY 0.00000 0.00000 -0.00003 -0.00005 -0.00006 183 3PZ 0.00000 0.00001 -0.00012 -0.00042 -0.00001 184 4XX 0.00000 0.00000 0.00001 0.00009 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 0.00001 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 111 112 113 114 115 111 2PZ 0.38512 112 3S 0.00000 0.37838 113 3PX 0.00000 0.00000 0.07328 114 3PY 0.00000 0.00000 0.00000 0.08221 115 3PZ 0.09718 0.00000 0.00000 0.00000 0.08420 116 4XX 0.00000 -0.00405 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00227 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00481 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00004 0.04019 0.00006 0.05107 0.00004 123 2S 0.00006 0.02262 0.00006 0.04846 0.00004 124 17 C 1S -0.00025 -0.00033 -0.00109 -0.00053 -0.00028 125 2S 0.00528 0.00593 0.01266 0.00510 0.00354 126 2PX 0.01434 0.02106 0.00601 0.00616 0.00645 127 2PY 0.00375 0.00301 0.00895 -0.00112 0.00235 128 2PZ -0.00014 0.00578 0.00773 0.00172 -0.00121 129 3S 0.00235 -0.02555 0.01244 0.00422 -0.00179 130 3PX 0.00421 0.00345 -0.00137 0.00199 0.00111 131 3PY 0.00323 -0.00083 0.00771 0.00106 0.00222 132 3PZ -0.00022 0.00154 0.00453 0.00072 -0.00111 133 4XX 0.00088 0.00165 -0.00021 0.00058 0.00069 134 4YY -0.00012 -0.00058 -0.00057 -0.00044 -0.00018 135 4ZZ -0.00009 -0.00022 0.00029 -0.00014 -0.00034 136 4XY 0.00058 0.00052 0.00011 0.00004 0.00015 137 4XZ 0.00000 0.00021 0.00006 0.00007 0.00013 138 4YZ 0.00000 0.00010 0.00014 0.00004 0.00005 139 18 H 1S -0.00010 -0.00267 -0.00306 -0.00001 -0.00071 140 2S -0.00198 -0.00980 -0.01162 -0.00001 -0.00320 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00002 0.00000 -0.00002 0.00000 143 2PX 0.00000 -0.00002 0.00002 -0.00007 0.00000 144 2PY 0.00000 -0.00001 0.00007 -0.00001 0.00000 145 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 146 3S 0.00000 -0.00045 -0.00013 -0.00030 -0.00006 147 3PX 0.00000 -0.00017 0.00021 -0.00052 0.00001 148 3PY 0.00000 -0.00023 0.00057 -0.00007 0.00003 149 3PZ 0.00000 -0.00002 -0.00001 -0.00006 0.00008 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 153 4XY 0.00000 -0.00001 0.00000 -0.00001 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00003 0.00003 -0.00002 -0.00001 158 2PX 0.00000 0.00014 0.00000 0.00001 -0.00005 159 2PY 0.00000 0.00000 -0.00004 -0.00002 0.00000 160 2PZ 0.00000 -0.00001 0.00002 -0.00001 0.00002 161 3S 0.00000 0.00023 0.00050 -0.00004 -0.00006 162 3PX -0.00001 -0.00006 -0.00005 -0.00031 -0.00012 163 3PY 0.00000 -0.00046 0.00022 0.00000 0.00002 164 3PZ 0.00003 0.00019 0.00018 0.00007 0.00035 165 4XX 0.00000 -0.00005 -0.00004 -0.00004 0.00000 166 4YY 0.00000 -0.00001 0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00002 0.00001 0.00002 0.00000 168 4XY 0.00000 -0.00001 -0.00002 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00021 -0.00012 -0.00009 0.00000 173 22 H 1S 0.00000 0.00006 0.00000 0.00005 -0.00002 174 2S -0.00003 0.00180 0.00033 0.00087 -0.00049 175 23 O 1S 0.00000 -0.00001 -0.00004 -0.00001 0.00000 176 2S 0.00000 0.00037 0.00047 0.00010 -0.00006 177 2PX 0.00000 -0.00311 -0.00311 -0.00023 -0.00019 178 2PY 0.00000 -0.00008 0.00014 -0.00009 -0.00001 179 2PZ 0.00000 -0.00049 -0.00014 -0.00004 0.00064 180 3S 0.00006 0.00023 -0.00002 0.00035 -0.00020 181 3PX -0.00004 -0.01733 -0.01125 -0.00090 -0.00063 182 3PY -0.00001 -0.00038 0.00047 -0.00037 -0.00006 183 3PZ 0.00031 -0.00263 -0.00074 -0.00016 0.00380 184 4XX 0.00000 -0.00007 0.00039 0.00000 0.00001 185 4YY 0.00000 0.00012 -0.00014 0.00000 0.00002 186 4ZZ 0.00000 -0.00002 -0.00006 0.00000 -0.00001 187 4XY 0.00000 0.00002 0.00003 -0.00006 0.00000 188 4XZ 0.00000 -0.00001 0.00001 0.00000 0.00001 189 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 116 117 118 119 120 116 4XX 0.00139 117 4YY -0.00022 0.00185 118 4ZZ -0.00001 -0.00024 0.00144 119 4XY 0.00000 0.00000 0.00000 0.00068 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00116 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S -0.00104 0.00772 -0.00109 0.00001 0.00000 123 2S -0.00253 0.00694 -0.00278 0.00000 0.00000 124 17 C 1S -0.00005 0.00000 0.00000 -0.00004 -0.00005 125 2S 0.00114 -0.00021 -0.00019 0.00077 0.00086 126 2PX -0.00054 -0.00021 -0.00012 0.00091 0.00108 127 2PY 0.00084 -0.00009 0.00002 0.00001 0.00053 128 2PZ 0.00100 -0.00006 -0.00010 0.00056 0.00000 129 3S 0.00198 -0.00141 0.00029 0.00036 0.00046 130 3PX -0.00064 -0.00051 0.00068 0.00007 0.00014 131 3PY 0.00057 -0.00017 -0.00019 -0.00002 0.00018 132 3PZ 0.00125 -0.00015 -0.00063 0.00012 0.00021 133 4XX 0.00005 -0.00008 0.00000 -0.00005 -0.00001 134 4YY -0.00004 0.00002 -0.00001 0.00000 -0.00001 135 4ZZ -0.00004 0.00000 0.00001 -0.00002 0.00000 136 4XY -0.00001 0.00000 -0.00006 0.00000 0.00000 137 4XZ 0.00002 -0.00004 0.00000 0.00002 0.00001 138 4YZ -0.00007 0.00000 0.00000 0.00000 0.00001 139 18 H 1S 0.00003 0.00000 0.00001 0.00000 0.00001 140 2S 0.00022 -0.00021 0.00020 0.00000 -0.00005 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX -0.00001 0.00000 0.00001 -0.00001 0.00000 163 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 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 0.00002 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 0.00004 0.00001 -0.00001 0.00000 -0.00001 181 3PX 0.00061 -0.00004 -0.00003 -0.00002 -0.00003 182 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00002 0.00000 0.00000 0.00000 0.00001 184 4XX 0.00001 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 121 122 123 124 125 121 4YZ 0.00068 122 16 H 1S 0.00001 0.21819 123 2S 0.00000 0.11516 0.16159 124 17 C 1S -0.00001 0.00000 0.00011 2.05399 125 2S 0.00023 -0.00011 -0.00172 -0.01374 0.32469 126 2PX 0.00059 -0.00013 -0.00167 0.00000 0.00000 127 2PY 0.00000 -0.00035 -0.00496 0.00000 0.00000 128 2PZ 0.00000 -0.00004 -0.00050 0.00000 0.00000 129 3S 0.00009 -0.00424 -0.01393 -0.03163 0.21601 130 3PX 0.00011 -0.00169 -0.00405 0.00000 0.00000 131 3PY -0.00002 0.00025 -0.00097 0.00000 0.00000 132 3PZ 0.00004 -0.00050 -0.00126 0.00000 0.00000 133 4XX 0.00001 -0.00001 -0.00037 -0.00137 -0.00191 134 4YY 0.00000 0.00006 0.00069 -0.00138 -0.00115 135 4ZZ 0.00000 0.00000 -0.00007 -0.00099 -0.00898 136 4XY 0.00000 0.00004 0.00013 0.00000 0.00000 137 4XZ 0.00000 -0.00001 -0.00005 0.00000 0.00000 138 4YZ 0.00000 0.00001 0.00003 0.00000 0.00000 139 18 H 1S 0.00000 -0.00001 -0.00074 -0.00206 0.03202 140 2S 0.00000 -0.00087 -0.00427 -0.00148 0.01443 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00001 0.00000 0.00000 147 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 148 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 -0.00016 0.00000 0.00000 162 3PX 0.00000 0.00000 -0.00012 0.00000 0.00000 163 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 164 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00007 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 176 2S 0.00000 0.00000 0.00013 0.00000 0.00000 177 2PX 0.00000 0.00000 -0.00017 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00013 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00134 0.00000 0.00000 181 3PX 0.00000 -0.00012 -0.00107 0.00000 0.00001 182 3PY 0.00000 -0.00003 0.00072 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 185 4YY 0.00000 0.00000 -0.00001 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 126 127 128 129 130 126 2PX 0.38944 127 2PY 0.00000 0.42584 128 2PZ 0.00000 0.00000 0.35073 129 3S 0.00000 0.00000 0.00000 0.27551 130 3PX 0.08855 0.00000 0.00000 0.00000 0.07833 131 3PY 0.00000 0.07830 0.00000 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.12218 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 -0.00028 0.00000 134 4YY 0.00000 0.00000 0.00000 -0.00160 0.00000 135 4ZZ 0.00000 0.00000 0.00000 -0.00539 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.05312 0.03093 0.01355 0.04354 0.02348 140 2S 0.03449 0.01921 0.00870 0.03185 0.02284 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00003 0.00010 147 3PX 0.00000 0.00000 0.00000 0.00011 0.00029 148 3PY 0.00000 0.00000 0.00000 0.00006 0.00015 149 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 -0.00002 -0.00003 162 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00005 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00001 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 -0.00004 -0.00006 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 0.00003 0.00008 178 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 179 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 180 3S 0.00002 0.00000 0.00000 0.00009 0.00053 181 3PX 0.00005 0.00000 0.00000 0.00050 0.00131 182 3PY 0.00000 0.00000 0.00000 -0.00007 -0.00011 183 3PZ 0.00000 0.00000 0.00000 -0.00008 -0.00013 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 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 131 132 133 134 135 131 3PY 0.05821 132 3PZ 0.00000 0.14297 133 4XX 0.00000 0.00000 0.00099 134 4YY 0.00000 0.00000 -0.00013 0.00088 135 4ZZ 0.00000 0.00000 0.00009 0.00000 0.00081 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.01319 0.00594 0.00144 -0.00054 -0.00053 140 2S 0.00964 0.00557 0.00190 -0.00079 -0.00010 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00002 -0.00002 0.00000 0.00000 0.00000 147 3PX 0.00007 -0.00004 0.00000 0.00000 0.00000 148 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 163 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 180 3S 0.00006 -0.00004 0.00000 0.00000 0.00000 181 3PX 0.00016 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 183 3PZ -0.00001 0.00011 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 136 137 138 139 140 136 4XY 0.00146 137 4XZ 0.00000 0.00054 138 4YZ 0.00000 0.00000 0.00087 139 18 H 1S 0.00309 0.00102 0.00080 0.21538 140 2S 0.00068 0.00016 0.00017 0.11173 0.15412 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 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 0.00000 0.00000 0.00000 -0.00004 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 141 142 143 144 145 141 19 O 1S 2.07574 142 2S -0.04131 0.49703 143 2PX 0.00000 0.00000 0.60699 144 2PY 0.00000 0.00000 0.00000 0.66108 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.76269 146 3S -0.04182 0.45745 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.18550 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21354 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.25786 150 4XX -0.00054 -0.00059 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00479 0.00000 0.00000 0.00000 152 4ZZ -0.00042 -0.00476 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 -0.00001 -0.00005 -0.00024 -0.00005 157 2S -0.00002 0.00039 0.00260 0.01346 0.00248 158 2PX -0.00014 0.00284 -0.00004 0.01216 0.00215 159 2PY -0.00046 0.00900 0.01028 0.02443 0.01036 160 2PZ -0.00011 0.00219 0.00212 0.01041 -0.00029 161 3S 0.00105 -0.01587 0.00154 0.01018 0.00184 162 3PX 0.00014 -0.00153 -0.00046 0.00464 0.00168 163 3PY -0.00018 0.00079 0.00416 0.00047 0.00573 164 3PZ 0.00006 -0.00073 0.00203 0.00379 0.00342 165 4XX 0.00001 -0.00034 0.00002 0.00013 0.00034 166 4YY -0.00009 0.00211 0.00159 -0.00054 0.00171 167 4ZZ 0.00001 -0.00022 0.00019 -0.00003 0.00011 168 4XY -0.00005 0.00105 -0.00009 0.00251 0.00143 169 4XZ -0.00001 0.00021 0.00000 0.00095 -0.00001 170 4YZ -0.00006 0.00116 0.00135 0.00243 -0.00005 171 21 H 1S 0.00000 -0.00007 -0.00022 -0.00004 0.00002 172 2S 0.00008 -0.00145 -0.00474 -0.00110 0.00071 173 22 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00027 174 2S 0.00003 -0.00041 0.00081 -0.00088 -0.00828 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00001 0.00000 -0.00010 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00002 0.00041 0.00000 -0.00125 0.00000 181 3PX 0.00000 0.00000 -0.00014 0.00000 0.00000 182 3PY 0.00003 -0.00073 0.00000 -0.00639 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 0.00002 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 146 147 148 149 150 146 3S 0.78378 147 3PX 0.00000 0.23649 148 3PY 0.00000 0.00000 0.27752 149 3PZ 0.00000 0.00000 0.00000 0.35381 150 4XX -0.00171 0.00000 0.00000 0.00000 0.00107 151 4YY -0.01358 0.00000 0.00000 0.00000 -0.00009 152 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00091 -0.00028 -0.00313 -0.00035 0.00000 157 2S -0.01551 0.00288 0.03082 0.00340 -0.00009 158 2PX 0.00294 -0.00334 0.01547 0.00144 -0.00011 159 2PY 0.00817 0.00878 0.01976 0.01174 -0.00046 160 2PZ 0.00282 0.00126 0.01404 -0.00476 -0.00002 161 3S -0.06251 0.00081 0.02257 0.00196 0.00010 162 3PX -0.00478 -0.00080 0.00709 0.00226 -0.00041 163 3PY -0.00290 0.00442 -0.00002 0.00899 -0.00033 164 3PZ -0.00343 0.00311 0.00606 0.00953 -0.00015 165 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 166 4YY 0.00645 0.00194 -0.00101 0.00253 -0.00013 167 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 168 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 169 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 170 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 171 21 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 172 2S -0.00377 -0.01775 -0.00269 0.00321 0.00088 173 22 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 174 2S -0.00424 0.00398 -0.00298 -0.03300 -0.00028 175 23 O 1S -0.00002 0.00000 0.00003 0.00000 0.00000 176 2S 0.00041 0.00000 -0.00073 0.00000 0.00000 177 2PX 0.00000 -0.00014 0.00000 0.00000 0.00000 178 2PY -0.00125 0.00000 -0.00639 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00717 0.00000 -0.00601 0.00000 -0.00003 181 3PX 0.00000 -0.00120 0.00000 0.00000 0.00000 182 3PY -0.00601 0.00000 -0.02572 0.00000 -0.00009 183 3PZ 0.00000 0.00000 0.00000 0.00027 0.00000 184 4XX -0.00003 0.00000 -0.00009 0.00000 0.00000 185 4YY -0.00032 0.00000 0.00006 0.00000 0.00000 186 4ZZ 0.00002 0.00000 -0.00001 0.00000 0.00000 187 4XY 0.00000 -0.00003 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 0.00002 0.00000 151 152 153 154 155 151 4YY 0.00280 152 4ZZ -0.00002 0.00072 153 4XY 0.00000 0.00000 0.00151 154 4XZ 0.00000 0.00000 0.00000 0.00050 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 156 20 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 157 2S 0.00288 0.00001 0.00072 0.00011 0.00085 158 2PX 0.00194 0.00007 0.00004 0.00001 0.00058 159 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 160 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 161 3S 0.00292 0.00057 0.00025 0.00002 0.00029 162 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 163 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 164 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 165 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 166 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 167 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 168 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 169 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 171 21 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 172 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 173 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 174 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 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 0.00002 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00032 0.00002 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 182 3PY 0.00006 -0.00001 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00003 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 156 157 158 159 160 156 20 C 1S 2.04971 157 2S -0.01413 0.34149 158 2PX 0.00000 0.00000 0.42251 159 2PY 0.00000 0.00000 0.00000 0.29843 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.42351 161 3S -0.02740 0.20762 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.08935 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.04067 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.07769 165 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 166 4YY -0.00104 -0.00718 0.00000 0.00000 0.00000 167 4ZZ -0.00137 -0.00089 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00189 0.03360 0.09475 0.00000 0.00678 172 2S -0.00129 0.01887 0.05548 0.00000 0.00530 173 22 H 1S -0.00182 0.03177 0.00206 0.00000 0.09703 174 2S -0.00088 0.01389 0.00196 0.00000 0.06195 175 23 O 1S 0.00000 -0.00002 -0.00014 -0.00046 -0.00011 176 2S -0.00001 0.00039 0.00284 0.00900 0.00219 177 2PX -0.00005 0.00260 -0.00004 0.01028 0.00212 178 2PY -0.00024 0.01346 0.01216 0.02443 0.01041 179 2PZ -0.00005 0.00248 0.00215 0.01036 -0.00029 180 3S 0.00091 -0.01551 0.00294 0.00817 0.00282 181 3PX -0.00028 0.00288 -0.00334 0.00878 0.00126 182 3PY -0.00313 0.03083 0.01547 0.01976 0.01404 183 3PZ -0.00035 0.00340 0.00144 0.01174 -0.00476 184 4XX 0.00000 -0.00009 -0.00011 -0.00046 -0.00002 185 4YY -0.00017 0.00288 0.00194 0.00176 0.00165 186 4ZZ 0.00000 0.00001 0.00007 -0.00004 -0.00004 187 4XY -0.00006 0.00072 0.00004 0.00023 0.00035 188 4XZ -0.00001 0.00011 0.00001 0.00011 0.00003 189 4YZ -0.00008 0.00085 0.00058 0.00084 0.00006 161 162 163 164 165 161 3S 0.22657 162 3PX 0.00000 0.06343 163 3PY 0.00000 0.00000 0.02919 164 3PZ 0.00000 0.00000 0.00000 0.05832 165 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 166 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 167 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.03844 0.04905 0.00000 0.00085 0.00859 172 2S 0.02311 0.04170 0.00000 0.00051 0.00866 173 22 H 1S 0.04256 0.00079 0.00000 0.04066 -0.00134 174 2S 0.02634 0.00095 0.00000 0.02672 -0.00571 175 23 O 1S 0.00105 0.00014 -0.00018 0.00006 0.00001 176 2S -0.01587 -0.00153 0.00079 -0.00073 -0.00034 177 2PX 0.00154 -0.00046 0.00416 0.00203 0.00002 178 2PY 0.01018 0.00464 0.00047 0.00379 0.00013 179 2PZ 0.00184 0.00168 0.00573 0.00342 0.00034 180 3S -0.06251 -0.00478 -0.00290 -0.00343 -0.00173 181 3PX 0.00081 -0.00080 0.00442 0.00311 -0.00106 182 3PY 0.02257 0.00709 -0.00002 0.00606 0.00065 183 3PZ 0.00196 0.00226 0.00899 0.00953 0.00131 184 4XX 0.00010 -0.00041 -0.00033 -0.00015 0.00004 185 4YY 0.00292 0.00090 0.00012 0.00080 0.00000 186 4ZZ 0.00057 0.00016 0.00040 -0.00019 -0.00004 187 4XY 0.00025 0.00015 0.00004 0.00009 0.00000 188 4XZ 0.00002 0.00006 -0.00001 0.00002 0.00000 189 4YZ 0.00029 0.00011 0.00005 0.00027 0.00001 166 167 168 169 170 166 4YY 0.00365 167 4ZZ -0.00054 0.00373 168 4XY 0.00000 0.00000 0.00265 169 4XZ 0.00000 0.00000 0.00000 0.00101 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 171 21 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 172 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 173 22 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 174 2S -0.00374 0.01139 0.00000 0.00000 0.00000 175 23 O 1S -0.00009 0.00001 -0.00005 -0.00001 -0.00006 176 2S 0.00211 -0.00022 0.00105 0.00021 0.00116 177 2PX 0.00159 0.00019 -0.00009 0.00000 0.00135 178 2PY -0.00054 -0.00003 0.00251 0.00095 0.00243 179 2PZ 0.00171 0.00011 0.00143 -0.00001 -0.00005 180 3S 0.00645 -0.00155 0.00072 0.00008 0.00094 181 3PX 0.00194 0.00097 0.00053 -0.00002 0.00087 182 3PY -0.00101 -0.00001 0.00098 0.00059 0.00099 183 3PZ 0.00253 -0.00137 0.00093 0.00017 0.00100 184 4XX -0.00013 -0.00003 0.00000 0.00000 -0.00004 185 4YY -0.00007 0.00001 0.00013 0.00014 0.00017 186 4ZZ -0.00005 0.00003 -0.00003 0.00000 0.00000 187 4XY 0.00010 0.00000 0.00000 0.00000 0.00005 188 4XZ -0.00005 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00010 0.00000 0.00012 0.00000 0.00001 171 172 173 174 175 171 21 H 1S 0.22416 172 2S 0.11539 0.16293 173 22 H 1S -0.00074 -0.01175 0.22505 174 2S -0.01328 -0.04771 0.12849 0.21976 175 23 O 1S 0.00000 0.00008 0.00000 0.00003 2.07574 176 2S -0.00007 -0.00145 -0.00004 -0.00041 -0.04131 177 2PX -0.00022 -0.00474 0.00002 0.00081 0.00000 178 2PY -0.00004 -0.00110 -0.00003 -0.00088 0.00000 179 2PZ 0.00002 0.00071 -0.00027 -0.00828 0.00000 180 3S -0.00192 -0.00377 -0.00178 -0.00424 -0.04182 181 3PX -0.00463 -0.01775 0.00055 0.00398 0.00000 182 3PY -0.00032 -0.00269 -0.00058 -0.00298 0.00000 183 3PZ 0.00062 0.00321 -0.00661 -0.03300 0.00000 184 4XX 0.00012 0.00088 -0.00001 -0.00028 -0.00054 185 4YY 0.00000 -0.00030 0.00000 -0.00010 -0.00042 186 4ZZ -0.00001 -0.00025 0.00008 0.00065 -0.00042 187 4XY 0.00004 -0.00003 0.00000 0.00001 0.00000 188 4XZ 0.00000 -0.00001 0.00002 0.00007 0.00000 189 4YZ 0.00000 0.00001 0.00002 -0.00019 0.00000 176 177 178 179 180 176 2S 0.49703 177 2PX 0.00000 0.60698 178 2PY 0.00000 0.00000 0.66108 179 2PZ 0.00000 0.00000 0.00000 0.76270 180 3S 0.45745 0.00000 0.00000 0.00000 0.78378 181 3PX 0.00000 0.18549 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21354 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.25786 0.00000 184 4XX -0.00059 0.00000 0.00000 0.00000 -0.00171 185 4YY -0.00479 0.00000 0.00000 0.00000 -0.01358 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 0.23649 182 3PY 0.00000 0.27752 183 3PZ 0.00000 0.00000 0.35381 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 1.99295 2 2S 0.68124 3 2PX 0.68961 4 2PY 0.72281 5 2PZ 0.68573 6 3S 0.59377 7 3PX 0.22731 8 3PY 0.29307 9 3PZ 0.23822 10 4XX -0.00487 11 4YY 0.01098 12 4ZZ -0.00444 13 4XY 0.00600 14 4XZ 0.01053 15 4YZ 0.00589 16 2 C 1S 1.99264 17 2S 0.69815 18 2PX 0.60438 19 2PY 0.70706 20 2PZ 0.71233 21 3S 0.48228 22 3PX 0.13474 23 3PY 0.23681 24 3PZ 0.25908 25 4XX 0.00560 26 4YY -0.00070 27 4ZZ 0.00762 28 4XY 0.01050 29 4XZ 0.01486 30 4YZ 0.00797 31 3 H 1S 0.53953 32 2S 0.31924 33 4 C 1S 1.99264 34 2S 0.69815 35 2PX 0.60438 36 2PY 0.70705 37 2PZ 0.71233 38 3S 0.48228 39 3PX 0.13474 40 3PY 0.23681 41 3PZ 0.25908 42 4XX 0.00560 43 4YY -0.00070 44 4ZZ 0.00763 45 4XY 0.01050 46 4XZ 0.01486 47 4YZ 0.00796 48 5 H 1S 0.53953 49 2S 0.31924 50 6 H 1S 0.53498 51 2S 0.33522 52 7 C 1S 1.99223 53 2S 0.68035 54 2PX 0.72682 55 2PY 0.68418 56 2PZ 0.68604 57 3S 0.59557 58 3PX 0.33935 59 3PY 0.27163 60 3PZ 0.27918 61 4XX 0.00595 62 4YY -0.00232 63 4ZZ -0.00199 64 4XY 0.00707 65 4XZ 0.00963 66 4YZ 0.00714 67 8 H 1S 0.53027 68 2S 0.31902 69 9 H 1S 0.53167 70 2S 0.32674 71 10 C 1S 1.99223 72 2S 0.68035 73 2PX 0.72682 74 2PY 0.68418 75 2PZ 0.68604 76 3S 0.59557 77 3PX 0.33935 78 3PY 0.27163 79 3PZ 0.27918 80 4XX 0.00595 81 4YY -0.00232 82 4ZZ -0.00199 83 4XY 0.00707 84 4XZ 0.00964 85 4YZ 0.00715 86 11 H 1S 0.53027 87 2S 0.31902 88 12 H 1S 0.53167 89 2S 0.32674 90 13 C 1S 1.99207 91 2S 0.70481 92 2PX 0.68836 93 2PY 0.76738 94 2PZ 0.60141 95 3S 0.52879 96 3PX 0.24978 97 3PY 0.19742 98 3PZ 0.37926 99 4XX 0.00056 100 4YY 0.00282 101 4ZZ -0.01856 102 4XY 0.01249 103 4XZ 0.00419 104 4YZ 0.00741 105 14 H 1S 0.53036 106 2S 0.33891 107 15 C 1S 1.99295 108 2S 0.68124 109 2PX 0.68961 110 2PY 0.72281 111 2PZ 0.68573 112 3S 0.59377 113 3PX 0.22732 114 3PY 0.29307 115 3PZ 0.23822 116 4XX -0.00487 117 4YY 0.01098 118 4ZZ -0.00444 119 4XY 0.00600 120 4XZ 0.01053 121 4YZ 0.00589 122 16 H 1S 0.53498 123 2S 0.33522 124 17 C 1S 1.99207 125 2S 0.70481 126 2PX 0.68836 127 2PY 0.76738 128 2PZ 0.60141 129 3S 0.52880 130 3PX 0.24978 131 3PY 0.19742 132 3PZ 0.37926 133 4XX 0.00056 134 4YY 0.00282 135 4ZZ -0.01856 136 4XY 0.01249 137 4XZ 0.00419 138 4YZ 0.00741 139 18 H 1S 0.53036 140 2S 0.33891 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89247 144 2PY 0.95956 145 2PZ 1.06567 146 3S 1.01998 147 3PX 0.48930 148 3PY 0.56353 149 3PZ 0.62280 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 C 1S 1.99196 157 2S 0.70804 158 2PX 0.72342 159 2PY 0.54088 160 2PZ 0.72451 161 3S 0.44539 162 3PX 0.23827 163 3PY 0.10384 164 3PZ 0.23917 165 4XX 0.01351 166 4YY 0.00486 167 4ZZ 0.01366 168 4XY 0.01898 169 4XZ 0.00674 170 4YZ 0.02047 171 21 H 1S 0.54159 172 2S 0.31469 173 22 H 1S 0.54351 174 2S 0.33701 175 23 O 1S 1.99233 176 2S 0.89296 177 2PX 0.89247 178 2PY 0.95956 179 2PZ 1.06568 180 3S 1.01998 181 3PX 0.48929 182 3PY 0.56353 183 3PZ 0.62280 184 4XX 0.00515 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 5.070550 -0.048204 0.003266 0.347111 -0.063392 0.370090 2 C -0.048204 4.895965 0.375351 0.330848 -0.036495 0.005516 3 H 0.003266 0.375351 0.615001 -0.036494 -0.006017 -0.000168 4 C 0.347111 0.330848 -0.036494 4.895970 0.375350 -0.036973 5 H -0.063392 -0.036495 -0.006017 0.375350 0.615002 -0.004994 6 H 0.370090 0.005516 -0.000168 -0.036973 -0.004994 0.610100 7 C 0.345634 -0.024580 0.000110 -0.025785 0.006120 -0.040577 8 H -0.033510 0.002526 -0.000040 -0.009894 0.000255 -0.001201 9 H -0.030500 0.000201 0.000008 0.004510 -0.000159 -0.002393 10 C -0.039855 -0.025785 0.006120 -0.024580 0.000110 0.005162 11 H 0.001503 -0.009893 0.000255 0.002526 -0.000040 -0.000134 12 H 0.001613 0.004510 -0.000159 0.000201 0.000008 -0.000145 13 C 0.345815 -0.017402 0.001583 -0.033692 0.002430 -0.035311 14 H -0.041981 0.000008 0.000010 0.002220 0.000333 -0.005881 15 C 0.009579 0.347110 -0.063393 -0.048205 0.003266 -0.000011 16 H -0.000011 -0.036974 -0.004994 0.005517 -0.000168 0.000000 17 C -0.051474 -0.033692 0.002430 -0.017402 0.001583 0.006776 18 H 0.005506 0.002220 0.000333 0.000008 0.000010 -0.000131 19 O -0.045174 -0.032040 0.002697 0.227052 -0.042461 0.000839 20 C 0.001075 -0.057772 0.005694 -0.057773 0.005694 -0.000360 21 H -0.000426 0.002832 0.000247 0.002831 0.000247 -0.000002 22 H 0.002676 0.002010 -0.000609 0.002011 -0.000609 0.000073 23 O -0.001098 0.227053 -0.042461 -0.032041 0.002697 -0.000074 7 8 9 10 11 12 1 C 0.345634 -0.033510 -0.030500 -0.039855 0.001503 0.001613 2 C -0.024580 0.002526 0.000201 -0.025785 -0.009893 0.004510 3 H 0.000110 -0.000040 0.000008 0.006120 0.000255 -0.000159 4 C -0.025785 -0.009894 0.004510 -0.024580 0.002526 0.000201 5 H 0.006120 0.000255 -0.000159 0.000110 -0.000040 0.000008 6 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 7 C 5.086302 0.362106 0.368588 0.357691 -0.032810 -0.030335 8 H 0.362106 0.587264 -0.035696 -0.032809 -0.009997 0.004162 9 H 0.368588 -0.035696 0.591209 -0.030335 0.004162 -0.010651 10 C 0.357691 -0.032809 -0.030335 5.086300 0.362107 0.368588 11 H -0.032810 -0.009997 0.004162 0.362107 0.587268 -0.035696 12 H -0.030335 0.004162 -0.010651 0.368588 -0.035696 0.591209 13 C -0.025715 0.005133 -0.004798 -0.033367 0.000880 0.002125 14 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 15 C -0.039855 0.001503 0.001613 0.345634 -0.033510 -0.030499 16 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 17 C -0.033367 0.000880 0.002125 -0.025715 0.005133 -0.004799 18 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 19 O -0.001633 0.009462 0.000158 0.000883 -0.000389 -0.000019 20 C 0.000601 -0.000480 0.000015 0.000601 -0.000480 0.000015 21 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 22 H -0.001134 0.000190 0.000022 -0.001134 0.000190 0.000022 23 O 0.000883 -0.000389 -0.000019 -0.001632 0.009460 0.000158 13 14 15 16 17 18 1 C 0.345815 -0.041981 0.009579 -0.000011 -0.051474 0.005506 2 C -0.017402 0.000008 0.347110 -0.036974 -0.033692 0.002220 3 H 0.001583 0.000010 -0.063393 -0.004994 0.002430 0.000333 4 C -0.033692 0.002220 -0.048205 0.005517 -0.017402 0.000008 5 H 0.002430 0.000333 0.003266 -0.000168 0.001583 0.000010 6 H -0.035311 -0.005881 -0.000011 0.000000 0.006776 -0.000131 7 C -0.025715 0.003483 -0.039855 0.005162 -0.033367 -0.000176 8 H 0.005133 -0.000181 0.001503 -0.000134 0.000880 0.000019 9 H -0.004798 0.000493 0.001613 -0.000145 0.002125 -0.000003 10 C -0.033367 -0.000176 0.345634 -0.040577 -0.025715 0.003483 11 H 0.000880 0.000019 -0.033510 -0.001201 0.005133 -0.000181 12 H 0.002125 -0.000003 -0.030499 -0.002393 -0.004799 0.000493 13 C 4.978397 0.366283 -0.051473 0.006776 0.654521 -0.047069 14 H 0.366283 0.592959 0.005506 -0.000131 -0.047069 -0.006582 15 C -0.051473 0.005506 5.070556 0.370090 0.345812 -0.041981 16 H 0.006776 -0.000131 0.370090 0.610101 -0.035311 -0.005881 17 C 0.654521 -0.047069 0.345812 -0.035311 4.978402 0.366283 18 H -0.047069 -0.006582 -0.041981 -0.005881 0.366283 0.592959 19 O 0.002474 -0.000051 -0.001099 -0.000074 0.000846 0.000003 20 C -0.000127 0.000001 0.001075 -0.000360 -0.000127 0.000001 21 H 0.000015 0.000000 -0.000426 -0.000002 0.000015 0.000000 22 H -0.000110 0.000000 0.002676 0.000073 -0.000110 0.000000 23 O 0.000846 0.000003 -0.045173 0.000839 0.002474 -0.000051 19 20 21 22 23 1 C -0.045174 0.001075 -0.000426 0.002676 -0.001098 2 C -0.032040 -0.057772 0.002832 0.002010 0.227053 3 H 0.002697 0.005694 0.000247 -0.000609 -0.042461 4 C 0.227052 -0.057773 0.002831 0.002011 -0.032041 5 H -0.042461 0.005694 0.000247 -0.000609 0.002697 6 H 0.000839 -0.000360 -0.000002 0.000073 -0.000074 7 C -0.001633 0.000601 0.000148 -0.001134 0.000883 8 H 0.009462 -0.000480 0.000119 0.000190 -0.000389 9 H 0.000158 0.000015 -0.000002 0.000022 -0.000019 10 C 0.000883 0.000601 0.000148 -0.001134 -0.001632 11 H -0.000389 -0.000480 0.000119 0.000190 0.009460 12 H -0.000019 0.000015 -0.000002 0.000022 0.000158 13 C 0.002474 -0.000127 0.000015 -0.000110 0.000846 14 H -0.000051 0.000001 0.000000 0.000000 0.000003 15 C -0.001099 0.001075 -0.000426 0.002676 -0.045173 16 H -0.000074 -0.000360 -0.000002 0.000073 0.000839 17 C 0.000846 -0.000127 0.000015 -0.000110 0.002474 18 H 0.000003 0.000001 0.000000 0.000000 -0.000051 19 O 8.257474 0.264208 -0.033596 -0.053410 -0.048513 20 C 0.264208 4.641973 0.373224 0.352785 0.264210 21 H -0.033596 0.373224 0.617866 -0.073477 -0.033597 22 H -0.053410 0.352785 -0.073477 0.701794 -0.053408 23 O -0.048513 0.264210 -0.033597 -0.053408 8.257467 Mulliken charges: 1 1 C -0.148796 2 C 0.126686 3 H 0.141228 4 C 0.126683 5 H 0.141228 6 H 0.129801 7 C -0.280860 8 H 0.150711 9 H 0.141597 10 C -0.280861 11 H 0.150709 12 H 0.141597 13 C -0.118213 14 H 0.130735 15 C -0.148796 16 H 0.129801 17 C -0.118215 18 H 0.130735 19 O -0.507636 20 C 0.206307 21 H 0.143717 22 H 0.119478 23 O -0.507635 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018995 2 C 0.267914 4 C 0.267911 7 C 0.011448 10 C 0.011445 13 C 0.012522 15 C -0.018996 17 C 0.012520 19 O -0.507636 20 C 0.469501 23 O -0.507635 APT charges: 1 1 C 0.045598 2 C 0.439898 3 H -0.066541 4 C 0.439892 5 H -0.066544 6 H -0.046242 7 C 0.072401 8 H -0.023016 9 H -0.039032 10 C 0.072402 11 H -0.023019 12 H -0.039032 13 C -0.029107 14 H 0.006839 15 C 0.045595 16 H -0.046242 17 C -0.029108 18 H 0.006840 19 O -0.690634 20 C 0.841369 21 H -0.075961 22 H -0.105718 23 O -0.690635 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000644 2 C 0.373356 4 C 0.373348 7 C 0.010353 10 C 0.010351 13 C -0.022267 15 C -0.000647 17 C -0.022269 19 O -0.690634 20 C 0.659689 23 O -0.690635 Electronic spatial extent (au): = 1323.8336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3959 Y= 0.0000 Z= 0.1072 Tot= 1.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4603 YY= -66.6802 ZZ= -63.5025 XY= 0.0001 XZ= -2.2504 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4207 YY= -1.7992 ZZ= 1.3785 XY= 0.0001 XZ= -2.2504 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0219 YYY= 0.0003 ZZZ= -2.8517 XYY= 8.7966 XXY= -0.0003 XXZ= 1.5962 XZZ= -5.9702 YZZ= -0.0001 YYZ= -2.2180 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6880 YYYY= -446.1372 ZZZZ= -383.2171 XXXY= 0.0011 XXXZ= -18.3498 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 7.7479 ZZZY= 0.0004 XXYY= -234.1615 XXZZ= -209.6008 YYZZ= -135.8003 XXYZ= 0.0001 YYXZ= -4.0968 ZZXY= -0.0003 N-N= 6.768650850943D+02 E-N=-2.518922360483D+03 KE= 4.960157359410D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025934 3 O -10.276275 15.888566 4 O -10.237982 15.886701 5 O -10.237799 15.895172 6 O -10.192160 15.895091 7 O -10.192132 15.885741 8 O -10.185322 15.874786 9 O -10.184479 15.888910 10 O -10.182573 15.882785 11 O -10.182391 15.889138 12 O -1.082177 2.272899 13 O -0.991854 2.736009 14 O -0.862674 1.369830 15 O -0.752366 1.586251 16 O -0.749562 1.504882 17 O -0.741183 1.507993 18 O -0.641571 1.710399 19 O -0.618470 1.581032 20 O -0.592237 1.505146 21 O -0.587799 1.480930 22 O -0.527941 1.019402 23 O -0.509551 1.090730 24 O -0.497702 1.537370 25 O -0.485261 1.473046 26 O -0.448349 1.148001 27 O -0.437959 1.530552 28 O -0.433310 1.390839 29 O -0.405297 1.380785 30 O -0.405046 1.341070 31 O -0.394955 1.177211 32 O -0.386050 1.201110 33 O -0.376008 1.489380 34 O -0.351925 1.596007 35 O -0.335973 2.232080 36 O -0.323675 1.652898 37 O -0.307108 1.458578 38 O -0.299961 1.564044 39 O -0.262196 2.082011 40 O -0.261263 1.597169 41 O -0.237737 1.751434 42 V 0.012000 1.420131 43 V 0.081308 0.928650 44 V 0.101524 1.057284 45 V 0.109083 0.991349 46 V 0.130887 1.874964 47 V 0.135915 1.155950 48 V 0.140622 1.546361 49 V 0.144993 1.066029 50 V 0.154700 1.194948 51 V 0.171912 1.351377 52 V 0.173280 1.563255 53 V 0.176101 1.276562 54 V 0.202036 1.723190 55 V 0.205302 1.205812 56 V 0.210664 1.601269 57 V 0.220245 1.666713 58 V 0.223656 1.690866 59 V 0.227625 1.186311 60 V 0.239904 1.564328 61 V 0.246753 1.897492 62 V 0.255220 1.660918 63 V 0.280589 1.671466 64 V 0.317087 2.495886 65 V 0.345307 1.893854 66 V 0.398420 2.188124 67 V 0.422385 2.114932 68 V 0.487675 1.683356 69 V 0.500290 1.875074 70 V 0.516245 1.797086 71 V 0.538628 1.935830 72 V 0.552041 2.649870 73 V 0.555047 2.022776 74 V 0.564201 2.301529 75 V 0.595793 2.315348 76 V 0.595976 2.435886 77 V 0.611269 2.342541 78 V 0.622504 2.207531 79 V 0.635243 2.521461 80 V 0.640666 2.283238 81 V 0.667161 2.358642 82 V 0.675206 2.460647 83 V 0.678648 2.701698 84 V 0.710878 2.371475 85 V 0.711422 2.257615 86 V 0.768242 2.206978 87 V 0.784687 2.153888 88 V 0.807884 2.693047 89 V 0.810953 2.249165 90 V 0.825022 2.395175 91 V 0.831577 2.609355 92 V 0.845347 2.784379 93 V 0.848274 2.793021 94 V 0.852549 2.492495 95 V 0.864612 2.688601 96 V 0.867536 2.607172 97 V 0.880276 2.586393 98 V 0.899003 2.533281 99 V 0.916037 2.689573 100 V 0.920732 2.403171 101 V 0.933723 2.518408 102 V 0.940900 2.862104 103 V 0.948589 2.797676 104 V 0.963654 2.540103 105 V 1.026836 2.599905 106 V 1.032047 2.802245 107 V 1.087933 2.312713 108 V 1.106542 2.872612 109 V 1.112252 3.112557 110 V 1.160058 2.386087 111 V 1.174781 2.557280 112 V 1.198241 2.562487 113 V 1.213518 2.288442 114 V 1.256053 2.482542 115 V 1.304681 2.609052 116 V 1.330204 2.550729 117 V 1.373075 2.938846 118 V 1.392205 2.868342 119 V 1.485213 2.626406 120 V 1.488910 2.678655 121 V 1.532437 2.725620 122 V 1.583319 2.743480 123 V 1.609005 2.758689 124 V 1.626618 2.900310 125 V 1.638740 2.834855 126 V 1.671432 2.897515 127 V 1.699200 2.985524 128 V 1.712281 3.009280 129 V 1.743299 2.988697 130 V 1.766137 3.038726 131 V 1.771454 3.106200 132 V 1.781172 3.047470 133 V 1.835461 3.347917 134 V 1.837233 3.057170 135 V 1.871272 3.326185 136 V 1.905987 3.274550 137 V 1.925462 3.387309 138 V 1.932742 3.290467 139 V 1.997071 3.524847 140 V 2.011353 3.877300 141 V 2.014800 3.693307 142 V 2.021792 3.390624 143 V 2.051467 3.637568 144 V 2.056804 3.502568 145 V 2.072635 3.515841 146 V 2.096443 3.527784 147 V 2.124980 3.542188 148 V 2.129598 3.629566 149 V 2.187386 3.452629 150 V 2.210557 3.741685 151 V 2.216148 3.874065 152 V 2.244093 3.805732 153 V 2.263055 3.675096 154 V 2.310608 3.759574 155 V 2.366547 3.767887 156 V 2.373212 3.814508 157 V 2.391240 3.785398 158 V 2.412320 3.733770 159 V 2.441131 4.009345 160 V 2.463018 3.895672 161 V 2.468393 3.929023 162 V 2.488335 3.944715 163 V 2.544571 3.988168 164 V 2.572857 4.036131 165 V 2.623853 4.313189 166 V 2.669987 4.162904 167 V 2.676453 4.200241 168 V 2.695471 4.183643 169 V 2.706657 4.236184 170 V 2.726973 4.238456 171 V 2.777139 4.474597 172 V 2.821713 4.340438 173 V 2.825678 4.374271 174 V 2.868955 4.647984 175 V 2.898677 4.626140 176 V 2.926788 4.663710 177 V 2.990712 4.591540 178 V 3.155935 5.126520 179 V 4.018644 10.853892 180 V 4.174555 10.154304 181 V 4.213972 10.609852 182 V 4.268064 10.215074 183 V 4.274137 10.388635 184 V 4.414568 10.638141 185 V 4.428032 10.558979 186 V 4.560071 10.554854 187 V 4.564669 10.637050 188 V 4.712799 11.132501 189 V 5.031557 12.107933 Total kinetic energy from orbitals= 4.960157359410D+02 Exact polarizability: 96.227 0.000 87.400 -6.490 0.000 78.986 Approx polarizability: 131.482 0.000 142.569 -10.746 0.001 114.203 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.1063 -1.7316 -0.0002 0.0008 0.0009 6.7396 Low frequencies --- 109.3204 159.7209 236.6369 Diagonal vibrational polarizability: 12.0895263 3.4690776 9.7876424 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 -- 109.3185 159.7189 236.6362 Red. masses -- 5.2677 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0517 7.8240 4.4615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 2 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 3 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 4 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 5 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 6 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 7 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 8 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 9 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 10 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 11 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 12 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 13 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 14 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 15 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 16 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 17 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 18 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 19 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 20 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 21 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 22 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 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 -- 250.3942 349.9558 366.8651 Red. masses -- 1.8140 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3641 0.0507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 2 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 3 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 4 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 5 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 6 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 7 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 8 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 9 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 10 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 11 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 12 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 13 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 14 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 15 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 16 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 17 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 18 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 19 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 20 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 21 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 22 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 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 -- 397.2799 489.1187 584.4409 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4112 1.9186 0.3602 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.10 0.17 0.02 0.00 0.19 -0.09 -0.02 2 6 -0.09 0.09 -0.04 -0.02 0.00 0.11 -0.09 -0.03 0.00 3 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 -0.10 -0.04 0.00 4 6 0.09 0.09 0.04 -0.02 0.00 0.11 0.09 -0.03 0.00 5 1 0.18 0.07 0.06 -0.03 0.03 0.10 0.10 -0.04 0.00 6 1 0.02 -0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 0.12 7 6 0.03 -0.16 0.09 -0.04 0.00 -0.01 0.03 0.09 -0.03 8 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 -0.10 0.10 -0.28 9 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 -0.14 0.10 0.23 10 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 -0.03 0.09 0.03 11 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 0.10 0.10 0.28 12 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 0.14 0.10 -0.23 13 6 0.14 -0.02 0.21 0.20 0.00 -0.08 0.09 -0.13 -0.18 14 1 0.26 0.01 0.41 0.13 -0.04 -0.16 0.13 0.04 -0.35 15 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 0.02 16 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 -0.12 17 6 -0.14 -0.02 -0.21 0.20 0.00 -0.08 -0.09 -0.13 0.18 18 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 -0.13 0.04 0.35 19 8 0.08 0.09 -0.04 -0.17 0.01 -0.04 0.06 0.10 -0.05 20 6 0.00 0.04 0.00 -0.13 0.00 0.06 0.00 0.06 0.00 21 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 -0.04 0.00 22 1 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 0.02 0.00 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 -- 621.1097 638.8542 717.0290 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3725 4.0472 37.2631 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.13 -0.03 0.30 0.01 0.02 -0.03 0.02 2 6 0.05 -0.05 0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 3 1 0.20 0.07 0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 4 6 -0.05 -0.05 -0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 5 1 -0.20 0.07 -0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 6 1 0.02 -0.03 0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 7 6 0.01 0.11 -0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 8 1 0.07 0.04 -0.08 0.04 -0.09 0.21 0.05 -0.01 0.04 9 1 0.07 0.09 -0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 10 6 -0.01 0.11 0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 11 1 -0.07 0.04 0.08 0.04 0.09 0.21 0.05 0.01 0.04 12 1 -0.07 0.09 0.24 0.07 0.07 0.04 0.06 -0.05 -0.09 13 6 0.16 -0.06 0.14 0.14 0.01 -0.07 0.04 0.00 0.12 14 1 0.31 0.02 0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.60 15 6 -0.02 -0.03 0.13 -0.03 -0.30 0.01 0.02 0.03 0.02 16 1 -0.02 -0.03 -0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 17 6 -0.16 -0.06 -0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 18 1 -0.31 0.02 -0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.60 19 8 -0.04 -0.02 0.02 0.02 0.00 0.03 -0.01 0.01 0.01 20 6 0.00 0.05 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 21 1 0.00 0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 22 1 0.00 0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 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 -- 743.9952 793.4589 797.3709 Red. masses -- 9.8944 5.1447 3.9113 Frc consts -- 3.2269 1.9084 1.4652 IR Inten -- 0.2185 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.01 0.08 0.11 0.01 -0.08 0.20 0.02 2 6 0.12 -0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 3 1 0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 4 6 0.12 0.17 0.00 -0.02 0.20 0.14 0.03 0.11 0.18 5 1 0.03 0.05 0.05 0.01 0.16 0.18 0.17 0.25 0.13 6 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 7 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 8 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 9 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 10 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 11 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 12 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 13 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 14 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 15 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 16 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 17 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 18 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 19 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 20 6 -0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 21 1 -0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 22 1 -0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 -0.05 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 -- 832.7667 835.2453 870.3130 Red. masses -- 1.5259 2.6285 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4240 4.5312 7.1579 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.02 0.00 0.11 0.03 0.04 0.02 0.10 2 6 -0.02 0.00 -0.03 -0.06 -0.06 -0.09 0.02 0.10 -0.06 3 1 0.01 0.08 0.00 -0.15 -0.24 -0.17 0.01 0.28 0.02 4 6 -0.02 0.00 -0.03 0.06 -0.06 0.09 0.02 -0.10 -0.06 5 1 0.01 -0.08 0.00 0.15 -0.24 0.17 0.01 -0.28 0.02 6 1 0.00 0.05 0.07 0.03 0.11 0.13 0.19 0.02 0.38 7 6 0.10 0.05 -0.04 0.02 -0.01 -0.18 -0.03 0.13 -0.08 8 1 -0.19 0.34 -0.34 0.01 -0.16 -0.32 0.11 -0.03 0.05 9 1 -0.23 -0.28 0.22 -0.01 -0.16 -0.23 0.10 0.31 -0.15 10 6 0.10 -0.05 -0.04 -0.02 -0.01 0.18 -0.03 -0.13 -0.08 11 1 -0.19 -0.34 -0.34 -0.01 -0.16 0.32 0.11 0.03 0.05 12 1 -0.23 0.28 0.22 0.01 -0.16 0.23 0.10 -0.31 -0.15 13 6 -0.06 0.01 0.04 -0.06 -0.03 0.04 -0.03 0.00 -0.03 14 1 -0.07 0.01 0.02 -0.14 -0.20 0.13 0.07 -0.01 0.19 15 6 0.02 -0.05 0.02 0.00 0.11 -0.03 0.04 -0.02 0.10 16 1 0.00 -0.05 0.07 -0.03 0.11 -0.13 0.19 -0.02 0.38 17 6 -0.06 -0.01 0.04 0.06 -0.03 -0.04 -0.03 0.00 -0.03 18 1 -0.07 -0.01 0.02 0.14 -0.20 -0.13 0.07 0.01 0.19 19 8 0.01 0.00 0.00 0.03 0.04 -0.03 -0.02 0.02 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 21 1 0.00 0.00 0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 0.03 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 -- 952.4121 962.5299 964.1258 Red. masses -- 2.2596 2.4479 1.3995 Frc consts -- 1.2076 1.3362 0.7665 IR Inten -- 14.9699 0.2373 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.02 0.13 0.11 -0.05 0.03 -0.01 -0.01 2 6 -0.01 0.00 0.12 0.02 -0.01 -0.01 0.02 0.01 0.02 3 1 -0.07 0.18 0.19 0.02 0.02 0.01 0.04 0.05 0.03 4 6 0.01 0.00 -0.12 0.02 0.01 -0.01 -0.02 0.01 -0.02 5 1 0.07 0.18 -0.19 0.02 -0.02 0.01 -0.04 0.05 -0.03 6 1 0.25 0.05 0.02 0.41 0.12 -0.24 0.10 0.00 -0.05 7 6 0.05 -0.01 0.02 -0.01 -0.08 0.01 0.04 0.01 0.02 8 1 -0.03 -0.06 -0.18 0.06 -0.37 -0.10 -0.03 0.01 -0.12 9 1 -0.04 0.00 0.17 0.09 0.07 -0.04 -0.05 0.02 0.15 10 6 -0.05 -0.01 -0.02 -0.01 0.08 0.01 -0.04 0.01 -0.02 11 1 0.03 -0.06 0.18 0.06 0.37 -0.10 0.03 0.01 0.12 12 1 0.04 0.00 -0.17 0.09 -0.07 -0.04 0.05 0.02 -0.15 13 6 -0.07 -0.02 0.08 -0.14 0.04 0.07 -0.09 0.00 -0.07 14 1 -0.35 -0.22 -0.19 -0.14 0.05 0.10 0.20 -0.08 0.62 15 6 -0.08 0.04 -0.02 0.13 -0.11 -0.05 -0.03 -0.01 0.01 16 1 -0.25 0.05 -0.02 0.41 -0.12 -0.24 -0.10 0.00 0.05 17 6 0.07 -0.02 -0.08 -0.14 -0.04 0.07 0.09 0.00 0.07 18 1 0.35 -0.22 0.19 -0.14 -0.05 0.10 -0.20 -0.08 -0.62 19 8 0.01 -0.07 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.00 20 6 0.00 0.15 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 21 1 0.00 0.26 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 0.08 0.00 -0.02 0.00 0.02 0.00 -0.02 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 -- 987.5862 999.4905 1025.1715 Red. masses -- 2.7315 4.8965 4.5447 Frc consts -- 1.5696 2.8820 2.8141 IR Inten -- 37.0469 16.5900 10.8180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 2 6 -0.09 -0.05 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 3 1 -0.27 -0.01 0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 4 6 0.09 -0.05 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 5 1 0.27 -0.01 -0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 6 1 -0.20 0.08 0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 7 6 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 8 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 9 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 10 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 11 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 12 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 13 6 0.06 -0.02 -0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 14 1 0.29 0.11 0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 15 6 0.05 0.08 -0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 16 1 0.20 0.08 -0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 17 6 -0.06 -0.02 0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 18 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 19 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 20 6 0.00 0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 21 1 0.00 0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 22 1 0.00 0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 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 -- 1029.8062 1052.1529 1066.6619 Red. masses -- 2.4746 2.1469 3.1897 Frc consts -- 1.5462 1.4003 2.1382 IR Inten -- 8.0642 1.0827 11.8186 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 -0.07 -0.01 -0.05 0.16 0.10 0.00 0.02 2 6 -0.05 -0.10 -0.01 0.07 0.05 0.07 -0.16 0.05 0.07 3 1 -0.12 -0.41 -0.13 0.09 0.17 0.12 0.02 0.05 0.06 4 6 -0.05 0.10 -0.01 -0.07 0.05 -0.07 0.16 0.05 -0.07 5 1 -0.12 0.41 -0.13 -0.09 0.17 -0.12 -0.02 0.05 -0.06 6 1 0.04 -0.04 0.00 -0.02 -0.06 0.54 0.35 0.01 0.01 7 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 -0.12 0.00 -0.01 8 1 0.03 0.15 0.10 0.02 -0.11 -0.14 0.07 -0.08 0.30 9 1 0.01 0.36 0.14 -0.01 -0.12 -0.09 0.12 0.06 -0.33 10 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 0.12 0.00 0.01 11 1 0.03 -0.15 0.10 -0.02 -0.11 0.14 -0.07 -0.08 -0.30 12 1 0.01 -0.36 0.14 0.01 -0.12 0.09 -0.12 0.06 0.33 13 6 -0.04 0.01 0.03 0.00 0.04 -0.03 -0.04 -0.02 -0.02 14 1 0.06 0.20 -0.06 0.10 0.18 -0.05 -0.09 -0.17 0.10 15 6 0.08 0.05 -0.07 0.01 -0.05 -0.16 -0.10 0.00 -0.02 16 1 0.04 0.04 0.00 0.02 -0.06 -0.54 -0.35 0.01 -0.01 17 6 -0.04 -0.01 0.03 0.00 0.04 0.03 0.04 -0.02 0.02 18 1 0.06 -0.20 -0.06 -0.10 0.18 0.05 0.09 -0.17 -0.10 19 8 0.02 -0.02 -0.01 0.00 0.01 0.02 -0.11 0.05 0.07 20 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 21 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 0.06 0.00 22 1 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 0.10 0.00 23 8 0.02 0.02 -0.01 0.00 0.01 -0.02 0.11 0.05 -0.07 28 29 30 A A A Frequencies -- 1092.5891 1117.4981 1138.1548 Red. masses -- 2.8445 2.7898 2.1723 Frc consts -- 2.0007 2.0527 1.6580 IR Inten -- 24.3494 12.5975 130.3357 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.16 0.09 -0.01 0.01 0.02 0.01 -0.01 2 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 3 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 4 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 5 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.02 -0.27 0.11 6 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 7 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 8 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 9 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.07 10 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 11 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 12 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 13 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 14 1 0.18 0.17 0.05 -0.03 -0.08 0.01 0.13 0.27 -0.08 15 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 0.02 -0.01 -0.01 16 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 17 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 -0.01 0.01 18 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 0.13 -0.27 -0.08 19 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.09 20 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.19 21 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.24 22 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 -0.21 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 -- 1155.0842 1169.3513 1191.2088 Red. masses -- 1.2971 1.0812 2.0008 Frc consts -- 1.0197 0.8711 1.6727 IR Inten -- 26.4932 8.3645 110.9441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.01 0.02 -0.02 -0.02 0.01 -0.02 2 6 0.02 -0.04 -0.03 0.02 0.01 0.00 -0.05 0.05 0.03 3 1 -0.04 -0.23 -0.11 -0.07 -0.23 -0.10 0.07 0.18 0.08 4 6 0.02 0.04 -0.03 0.02 -0.01 0.00 -0.05 -0.05 0.03 5 1 -0.04 0.23 -0.11 -0.07 0.23 -0.10 0.07 -0.18 0.08 6 1 0.24 -0.02 0.02 0.15 0.02 0.32 0.00 0.01 -0.09 7 6 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 8 1 -0.01 0.11 0.08 -0.01 -0.01 0.02 0.00 0.04 0.04 9 1 0.00 -0.05 -0.04 0.01 -0.34 -0.25 -0.01 0.04 0.04 10 6 0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 11 1 -0.01 -0.11 0.08 -0.01 0.01 0.02 0.00 -0.04 0.04 12 1 0.00 0.05 -0.04 0.01 0.34 -0.25 -0.01 -0.04 0.04 13 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 14 1 -0.22 -0.43 0.14 0.16 0.30 -0.08 0.05 0.10 -0.04 15 6 0.01 0.02 0.03 -0.01 -0.02 -0.02 -0.02 -0.01 -0.02 16 1 0.24 0.02 0.02 0.15 -0.02 0.32 0.00 -0.01 -0.09 17 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 18 1 -0.22 0.43 0.14 0.16 -0.30 -0.08 0.05 -0.10 -0.04 19 8 -0.02 0.01 0.04 -0.01 0.01 0.01 0.11 0.00 -0.02 20 6 -0.02 0.00 -0.09 -0.01 0.00 -0.03 -0.21 0.00 -0.04 21 1 -0.11 0.00 0.26 -0.04 0.00 0.09 -0.36 0.00 0.62 22 1 0.29 0.00 -0.12 0.09 0.00 -0.04 0.49 0.00 -0.13 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 -- 1208.3854 1219.2614 1268.6843 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3823 0.0096 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 2 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 3 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 -0.05 0.15 0.03 4 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 5 1 0.06 -0.05 0.02 0.02 -0.07 0.03 0.05 0.15 -0.03 6 1 0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 0.06 7 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 8 1 -0.02 0.40 0.34 0.00 0.00 0.01 -0.04 0.40 0.13 9 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 -0.04 -0.39 -0.10 10 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 11 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 0.40 -0.13 12 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 0.04 -0.39 0.10 13 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 14 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 15 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 16 1 0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 -0.06 17 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 18 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 19 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 20 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 21 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 22 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 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 -- 1289.1730 1303.4497 1326.1211 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0139 0.5972 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 0.08 -0.01 -0.01 2 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 -0.01 0.03 0.02 3 1 -0.19 0.29 0.16 0.11 0.23 0.04 0.33 -0.26 -0.09 4 6 -0.02 0.06 0.02 0.05 -0.02 0.06 0.01 0.03 -0.02 5 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 -0.33 -0.26 0.09 6 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 -0.33 -0.02 0.14 7 6 -0.04 0.02 0.01 -0.01 0.02 0.09 0.01 -0.01 0.01 8 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 -0.01 0.23 0.15 9 1 0.03 -0.30 -0.31 0.03 -0.10 -0.05 0.00 -0.21 -0.11 10 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 -0.01 -0.01 -0.01 11 1 0.00 -0.10 0.15 0.02 -0.27 0.17 0.01 0.23 -0.15 12 1 0.03 0.30 -0.31 -0.03 -0.10 0.05 0.00 -0.21 0.11 13 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 -0.02 0.03 0.00 14 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 -0.11 -0.13 0.05 15 6 0.11 0.02 -0.02 0.02 0.00 0.11 -0.08 -0.01 0.01 16 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 0.33 -0.02 -0.14 17 6 -0.03 0.03 0.00 0.01 0.02 -0.01 0.02 0.03 0.00 18 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 0.11 -0.13 -0.05 19 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 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 -- 1338.2083 1348.1806 1372.8843 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3683 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.01 -0.04 0.01 -0.05 0.09 0.05 -0.01 2 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 0.12 0.00 3 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 0.06 -0.34 -0.19 4 6 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 -0.12 0.00 5 1 0.13 0.43 -0.17 0.07 -0.14 0.06 0.06 0.34 -0.19 6 1 -0.34 0.00 -0.04 0.14 0.00 0.35 -0.47 0.04 0.00 7 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 -0.05 -0.02 8 1 0.01 0.15 0.12 0.00 0.18 0.17 -0.01 0.19 0.20 9 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 0.08 0.06 10 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 0.05 -0.02 11 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 -0.19 0.20 12 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 -0.08 0.06 13 6 0.02 0.04 -0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 14 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 -0.03 -0.03 0.03 15 6 -0.05 0.01 -0.01 0.04 0.01 0.05 0.09 -0.05 -0.01 16 1 0.34 0.00 0.04 -0.14 0.00 -0.35 -0.47 -0.04 0.00 17 6 -0.02 0.04 0.01 -0.03 0.02 0.01 -0.02 0.01 0.01 18 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 -0.03 0.03 0.03 19 8 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 20 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 0.04 22 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 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 -- 1379.6311 1394.4727 1397.2958 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2733 0.2831 1.3806 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 0.07 0.01 -0.06 0.01 0.00 -0.08 2 6 -0.06 0.02 -0.01 0.06 0.02 0.02 -0.03 -0.05 0.00 3 1 0.57 -0.06 -0.04 -0.51 -0.13 -0.05 0.42 0.14 0.09 4 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 -0.03 0.05 0.00 5 1 0.57 0.06 -0.04 0.51 -0.13 0.05 0.42 -0.14 0.09 6 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 0.08 -0.01 0.43 7 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 -0.06 -0.01 8 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 0.01 0.14 0.19 9 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 -0.03 0.11 0.15 10 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 0.06 -0.01 11 1 0.01 0.13 -0.10 0.01 0.10 -0.10 0.01 -0.14 0.19 12 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 -0.03 -0.11 0.15 13 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 -0.01 -0.01 0.01 14 1 0.00 -0.02 0.00 0.10 0.26 -0.05 -0.02 -0.02 0.00 15 6 0.02 0.03 0.02 -0.07 0.01 0.06 0.01 0.00 -0.08 16 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 0.08 0.01 0.43 17 6 0.00 0.01 0.00 0.07 -0.03 -0.04 -0.01 0.01 0.01 18 1 0.00 0.02 0.00 -0.10 0.26 0.05 -0.02 0.02 0.00 19 8 -0.01 0.02 0.02 -0.02 0.01 0.03 -0.01 0.00 0.01 20 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.02 0.00 -0.03 0.00 -0.20 0.00 0.02 0.00 -0.04 22 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 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 -- 1410.5423 1458.0886 1523.1329 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7547 1.5991 1.4687 IR Inten -- 0.5754 9.2594 1.1223 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 2 6 -0.05 -0.04 -0.03 -0.05 0.02 0.01 0.00 0.00 0.00 3 1 0.35 0.20 0.07 0.18 -0.08 -0.03 -0.01 0.00 0.00 4 6 0.05 -0.04 0.03 0.05 0.02 -0.01 0.00 0.00 0.00 5 1 -0.35 0.20 -0.07 -0.18 -0.08 0.03 0.01 0.00 0.00 6 1 -0.05 0.05 0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 7 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 8 1 -0.01 0.16 0.11 0.00 0.01 0.00 -0.29 0.27 -0.32 9 1 -0.01 0.16 0.11 0.00 0.01 0.01 0.32 0.24 -0.28 10 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 11 1 0.01 0.16 -0.11 0.00 0.01 0.00 0.29 0.27 0.32 12 1 0.01 0.16 -0.11 0.00 0.01 -0.01 -0.32 0.24 0.28 13 6 -0.08 -0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 0.20 0.42 -0.11 -0.01 -0.02 0.00 -0.01 -0.01 0.00 15 6 -0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 16 1 0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 17 6 0.08 -0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.20 0.42 0.11 0.01 -0.02 0.00 0.01 -0.01 0.00 19 8 0.00 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 21 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 -0.01 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 -- 1540.9174 1590.5877 1688.6074 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4811 4.9294 1.0688 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 0.01 -0.06 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 3 1 0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 0.03 0.00 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 5 1 0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.03 0.00 6 1 0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 7 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 0.01 0.01 8 1 -0.29 0.26 -0.31 -0.05 0.05 -0.04 -0.04 0.01 -0.06 9 1 0.32 0.24 -0.27 0.05 0.03 -0.04 0.04 0.00 -0.05 10 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 -0.01 0.01 11 1 -0.29 -0.26 -0.31 -0.05 -0.05 -0.04 -0.04 -0.01 -0.06 12 1 0.32 -0.24 -0.27 0.05 -0.03 -0.04 0.04 0.00 -0.05 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 14 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 16 1 0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 0.13 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 18 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 -0.01 -0.07 0.00 0.05 0.00 0.00 0.00 21 1 -0.02 0.00 0.11 0.13 0.00 -0.67 0.00 0.00 0.00 22 1 -0.11 0.00 0.02 0.70 0.00 -0.07 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 -- 2982.4080 3066.3906 3068.2877 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8762 6.0788 IR Inten -- 101.8136 16.5024 90.0420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 3 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 0.04 -0.10 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 -0.04 -0.10 6 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 7 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 8 1 -0.01 0.00 0.01 0.40 0.16 -0.19 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.40 0.17 -0.26 0.02 -0.01 0.01 10 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 11 1 -0.01 0.00 0.01 -0.40 0.16 0.19 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.40 0.17 0.26 0.02 0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 21 1 0.18 0.00 0.07 0.00 0.00 0.00 0.94 0.00 0.24 22 1 -0.14 0.00 -0.97 0.00 0.00 0.00 0.01 0.00 0.17 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 -- 3073.5047 3076.0719 3087.1032 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7472 33.7188 75.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 2 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 3 1 -0.01 -0.26 0.64 0.00 -0.02 0.04 -0.01 -0.24 0.57 4 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 5 1 0.01 -0.26 -0.64 0.00 0.02 0.04 -0.01 0.24 0.57 6 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 7 6 0.00 0.00 0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 8 1 0.06 0.02 -0.03 0.40 0.16 -0.19 -0.07 -0.03 0.04 9 1 -0.06 0.03 -0.04 -0.38 0.16 -0.24 0.09 -0.04 0.06 10 6 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 11 1 -0.06 0.02 0.03 0.40 -0.16 -0.19 -0.07 0.03 0.04 12 1 0.06 0.03 0.04 -0.38 -0.16 -0.24 0.09 0.04 0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 16 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.05 0.00 0.01 0.14 0.00 0.03 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 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 -- 3095.8761 3099.6141 3100.3904 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2346 0.1993 5.4912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 3 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 5 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 0.12 0.29 6 1 -0.02 0.68 0.01 0.00 -0.03 0.00 -0.02 0.61 0.01 7 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 -0.01 0.01 8 1 0.08 0.03 -0.04 0.43 0.18 -0.22 0.11 0.04 -0.05 9 1 -0.05 0.02 -0.03 0.37 -0.17 0.25 -0.09 0.04 -0.06 10 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.01 0.01 11 1 -0.08 0.03 0.04 -0.43 0.18 0.22 0.11 -0.04 -0.05 12 1 0.05 0.02 0.03 -0.37 -0.17 -0.26 -0.09 -0.04 -0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 15 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 16 1 0.02 0.68 -0.01 0.00 -0.03 0.00 -0.02 -0.61 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 22 1 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 -- 3119.0270 3183.2196 3205.5102 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4633 8.3749 31.6057 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 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 7 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.04 0.02 14 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 17 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 18 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 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 -- 897.213011528.163581667.69161 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 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) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01150 1.18099 1.08218 Zero-point vibrational energy 525834.8 (Joules/Mol) 125.67754 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.28 229.80 340.47 360.26 503.51 (Kelvin) 527.84 571.60 703.73 840.88 893.64 919.17 1031.64 1070.44 1141.61 1147.24 1198.16 1201.73 1252.18 1370.31 1384.86 1387.16 1420.91 1438.04 1474.99 1481.66 1513.81 1534.69 1571.99 1607.83 1637.55 1661.91 1682.43 1713.88 1738.59 1754.24 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.27 1984.98 2006.33 2010.39 2029.45 2097.86 2191.45 2217.03 2288.50 2429.53 4291.01 4411.85 4414.58 4422.08 4425.78 4441.65 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167559 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.785 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.602 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.553 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 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 0.847789D-77 -77.071712 -177.464175 Total V=0 0.112320D+16 15.050458 34.654961 Vib (Bot) 0.212457D-90 -90.672728 -208.781673 Vib (Bot) 1 0.187380D+01 0.272724 0.627970 Vib (Bot) 2 0.126587D+01 0.102388 0.235758 Vib (Bot) 3 0.829880D+00 -0.080985 -0.186474 Vib (Bot) 4 0.779312D+00 -0.108288 -0.249343 Vib (Bot) 5 0.527223D+00 -0.278005 -0.640131 Vib (Bot) 6 0.497315D+00 -0.303368 -0.698531 Vib (Bot) 7 0.449533D+00 -0.347238 -0.799545 Vib (Bot) 8 0.339250D+00 -0.469480 -1.081018 Vib (Bot) 9 0.259571D+00 -0.585744 -1.348725 Vib (V=0) 0.281476D+02 1.449442 3.337464 Vib (V=0) 1 0.243936D+01 0.387277 0.891738 Vib (V=0) 2 0.186104D+01 0.269755 0.621134 Vib (V=0) 3 0.146887D+01 0.166982 0.384490 Vib (V=0) 4 0.142592D+01 0.154095 0.354817 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120521D+01 0.081063 0.186655 Vib (V=0) 7 0.117237D+01 0.069064 0.159027 Vib (V=0) 8 0.110423D+01 0.043058 0.099146 Vib (V=0) 9 0.106336D+01 0.026681 0.061436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733437 13.201727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072152 0.000032979 -0.000026555 2 6 -0.000053513 0.000087938 -0.000020307 3 1 -0.000019494 -0.000014197 0.000027092 4 6 -0.000055177 -0.000088826 -0.000019420 5 1 -0.000018954 0.000013675 0.000027312 6 1 -0.000000303 0.000013111 0.000003701 7 6 0.000002677 0.000059291 0.000021692 8 1 0.000042977 -0.000008645 -0.000009817 9 1 -0.000010320 -0.000010791 0.000020251 10 6 0.000002278 -0.000059269 0.000022647 11 1 0.000043071 0.000008517 -0.000010196 12 1 -0.000010213 0.000010660 0.000020076 13 6 -0.000069825 -0.000046650 0.000038248 14 1 -0.000000565 -0.000008550 -0.000004497 15 6 0.000071596 -0.000032513 -0.000027377 16 1 -0.000000241 -0.000013099 0.000003853 17 6 -0.000069750 0.000046702 0.000038549 18 1 -0.000000607 0.000008575 -0.000004519 19 8 0.000074299 -0.000087939 -0.000083406 20 6 -0.000226171 -0.000000173 0.000205257 21 1 0.000093046 -0.000000245 -0.000026505 22 1 0.000059185 0.000000501 -0.000115267 23 8 0.000073851 0.000088950 -0.000080811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226171 RMS 0.000057651 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108955 RMS 0.000024662 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 --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04109 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09558 0.09872 0.10192 Eigenvalues --- 0.10742 0.11117 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25538 0.26824 Eigenvalues --- 0.27085 0.29636 0.30007 0.31822 0.32072 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049514 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R2 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R3 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R4 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R5 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R6 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R7 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R8 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R9 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R10 2.69873 -0.00005 0.00000 -0.00020 -0.00020 2.69854 R11 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R12 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R13 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R14 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R15 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R16 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R17 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R18 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R19 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R20 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R21 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.07299 -0.00008 0.00000 -0.00037 -0.00037 2.07262 R24 2.08389 -0.00011 0.00000 -0.00043 -0.00043 2.08345 R25 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 A1 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A2 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A3 1.85621 0.00000 0.00000 -0.00011 -0.00011 1.85611 A4 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A5 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A7 1.95307 0.00000 0.00000 -0.00005 -0.00005 1.95302 A8 1.91031 0.00001 0.00000 -0.00002 -0.00002 1.91030 A9 1.86950 -0.00002 0.00000 -0.00017 -0.00017 1.86932 A10 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A11 1.83114 0.00002 0.00000 0.00000 -0.00001 1.83113 A12 1.98788 0.00001 0.00000 0.00038 0.00038 1.98825 A13 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A14 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A15 1.98786 0.00001 0.00000 0.00040 0.00040 1.98825 A16 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A17 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A18 1.86950 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A19 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A20 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A21 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A22 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A23 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A24 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A25 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A26 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A27 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A28 1.86676 -0.00001 0.00000 -0.00029 -0.00029 1.86646 A29 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A30 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A31 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A32 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A33 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A34 1.89967 0.00004 0.00000 0.00028 0.00028 1.89995 A35 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A36 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A37 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A38 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A39 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A40 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A41 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A42 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A43 1.90428 -0.00002 0.00000 -0.00027 -0.00027 1.90401 A44 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A45 1.92852 -0.00002 0.00000 -0.00015 -0.00014 1.92838 A46 1.89052 0.00000 0.00000 -0.00025 -0.00025 1.89027 A47 1.90873 0.00006 0.00000 0.00085 0.00085 1.90958 A48 1.90357 -0.00001 0.00000 -0.00016 -0.00015 1.90341 A49 1.92853 -0.00002 0.00000 -0.00016 -0.00016 1.92838 A50 1.90428 -0.00002 0.00000 -0.00027 -0.00027 1.90401 D1 -3.11038 0.00000 0.00000 -0.00010 -0.00010 -3.11048 D2 -0.96320 0.00000 0.00000 -0.00026 -0.00026 -0.96346 D3 1.12871 -0.00001 0.00000 -0.00025 -0.00025 1.12847 D4 1.05299 -0.00001 0.00000 -0.00010 -0.00010 1.05290 D5 -3.08301 -0.00001 0.00000 -0.00026 -0.00026 -3.08327 D6 -0.99110 -0.00002 0.00000 -0.00024 -0.00024 -0.99134 D7 -0.97519 0.00000 0.00000 -0.00016 -0.00016 -0.97534 D8 1.17199 -0.00001 0.00000 -0.00032 -0.00032 1.17167 D9 -3.01928 -0.00002 0.00000 -0.00031 -0.00031 -3.01958 D10 1.07839 0.00001 0.00000 0.00022 0.00022 1.07862 D11 3.11003 -0.00001 0.00000 -0.00015 -0.00015 3.10988 D12 -1.05257 -0.00001 0.00000 0.00000 0.00000 -1.05257 D13 -1.03274 0.00000 0.00000 0.00018 0.00018 -1.03256 D14 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D15 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D16 3.08731 0.00001 0.00000 0.00024 0.00024 3.08754 D17 -1.16424 0.00000 0.00000 -0.00014 -0.00014 -1.16438 D18 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D19 -2.12766 0.00002 0.00000 0.00042 0.00042 -2.12724 D20 1.02904 0.00002 0.00000 0.00024 0.00024 1.02928 D21 -0.02378 0.00000 0.00000 0.00030 0.00030 -0.02348 D22 3.13292 0.00000 0.00000 0.00012 0.00012 3.13305 D23 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D24 -1.00824 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D25 2.12161 0.00000 0.00000 -0.00012 -0.00012 2.12149 D26 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D27 -2.02125 0.00001 0.00000 0.00027 0.00027 -2.02097 D28 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D29 -2.12167 0.00000 0.00000 0.00018 0.00018 -2.12149 D30 2.14031 0.00001 0.00000 0.00041 0.00041 2.14072 D31 -2.14037 -0.00001 0.00000 -0.00035 -0.00035 -2.14072 D32 2.02117 -0.00001 0.00000 -0.00019 -0.00019 2.02097 D33 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D34 3.08305 0.00001 0.00000 0.00022 0.00022 3.08327 D35 0.96323 0.00000 0.00000 0.00023 0.00023 0.96346 D36 -1.17196 0.00001 0.00000 0.00028 0.00028 -1.17167 D37 -1.05297 0.00001 0.00000 0.00007 0.00007 -1.05290 D38 3.11040 0.00000 0.00000 0.00008 0.00008 3.11048 D39 0.97521 0.00000 0.00000 0.00013 0.00013 0.97534 D40 0.99114 0.00002 0.00000 0.00021 0.00021 0.99134 D41 -1.12868 0.00001 0.00000 0.00022 0.00022 -1.12847 D42 3.01932 0.00002 0.00000 0.00027 0.00027 3.01958 D43 2.27804 0.00000 0.00000 0.00107 0.00107 2.27911 D44 0.19980 0.00000 0.00000 0.00121 0.00121 0.20101 D45 -1.89035 0.00001 0.00000 0.00116 0.00116 -1.88918 D46 1.89041 -0.00001 0.00000 -0.00123 -0.00123 1.88918 D47 -0.19973 0.00000 0.00000 -0.00128 -0.00128 -0.20101 D48 -2.27797 0.00000 0.00000 -0.00114 -0.00114 -2.27911 D49 2.10576 0.00000 0.00000 0.00004 0.00004 2.10580 D50 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 2.07756 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D54 -2.10576 0.00000 0.00000 -0.00004 -0.00004 -2.10580 D55 -2.07756 0.00001 0.00000 0.00016 0.00016 -2.07740 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 2.09986 0.00001 0.00000 0.00012 0.00012 2.09998 D58 1.05257 0.00001 0.00000 0.00000 0.00000 1.05257 D59 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D60 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D61 -1.07840 -0.00001 0.00000 -0.00022 -0.00022 -1.07862 D62 1.03274 0.00000 0.00000 -0.00018 -0.00018 1.03256 D63 -3.08731 -0.00001 0.00000 -0.00024 -0.00024 -3.08754 D64 -3.11003 0.00001 0.00000 0.00015 0.00015 -3.10988 D65 -0.99889 0.00001 0.00000 0.00019 0.00019 -0.99870 D66 1.16424 0.00000 0.00000 0.00014 0.00014 1.16438 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D69 -3.12612 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.02904 -0.00002 0.00000 -0.00024 -0.00024 -1.02928 D72 2.12765 -0.00002 0.00000 -0.00041 -0.00041 2.12724 D73 1.00825 0.00001 0.00000 0.00002 0.00002 1.00827 D74 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D75 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D76 0.02378 0.00000 0.00000 -0.00030 -0.00030 0.02348 D77 2.40338 -0.00002 0.00000 0.00166 0.00166 2.40504 D78 -1.78115 0.00004 0.00000 0.00252 0.00252 -1.77862 D79 0.33362 -0.00001 0.00000 0.00208 0.00208 0.33571 D80 -0.33365 0.00001 0.00000 -0.00205 -0.00205 -0.33571 D81 -2.40341 0.00002 0.00000 -0.00163 -0.00163 -2.40504 D82 1.78111 -0.00004 0.00000 -0.00249 -0.00249 1.77862 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004311 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-3.162504D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d)|C9H12O2|RWZ15|14-N ov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,0.7920054471,-1.2956633315,-0.02 6223737|C,-0.4329579382,0.7775084058,-0.8238483478|H,-0.4058627102,1.1 860069831,-1.8387547125|C,-0.4328728948,-0.7771236291,-0.824252664|H,- 0.4057712823,-1.1850883712,-1.8393738325|H,0.8162502414,-2.38922822,-0 .0490581624|C,0.6944348801,-0.7776544873,1.4357138619|H,-0.2151438531, -1.1773721626,1.8957467538|H,1.5406506578,-1.1688437246,2.0091882648|C ,0.6943398313,0.7769552458,1.4361321444|H,-0.2152872244,1.1763146327,1 .896382623|H,1.5405050571,1.1679397318,2.0098211988|C,2.0138888909,-0. 6694654975,-0.665841626|H,2.8196341258,-1.2753009481,-1.0721041048|C,0 .7918509181,1.2957633513,-0.0255237712|H,0.8159645609,2.3893433149,-0. 0477713931|C,2.0138099712,0.6700563673,-0.6654785596|H,2.8194836284,1. 2762069147,-1.0714129093|O,-1.6907870547,-1.1449506291,-0.2569386679|C ,-2.2961260397,-0.0001977157,0.3068455049|H,-3.3644057435,-0.000201031 7,0.0575589551|H,-2.1765122998,-0.0004565507,1.4030852353|O,-1.6909331 695,1.1448983517,-0.2563970539||Version=EM64W-G09RevD.01|State=1-A|HF= -500.58488|RMSD=3.211e-009|RMSF=5.765e-005|ZeroPoint=0.2002799|Thermal =0.2083245|Dipole=0.5491273,0.0000251,0.0427889|DipoleDeriv=-0.0934745 ,0.0103135,0.0304605,0.0369661,0.210518,-0.0033661,0.0297667,0.0072251 ,0.0197499,0.8119553,0.0160789,-0.1055538,-0.0843949,0.1312136,0.02910 03,-0.0930589,-0.0756227,0.3765247,-0.0378141,-0.0165476,0.0028824,-0. 0004696,-0.0039104,0.0505576,-0.0013453,0.0777422,-0.1578996,0.8119202 ,-0.0159486,-0.1055695,0.0845178,0.1311895,-0.0292393,-0.0930455,0.075 4925,0.3765664,-0.0378179,0.016539,0.0028897,0.0004624,-0.0038434,-0.0 504782,-0.0013389,-0.0776643,-0.157972,0.0198874,0.0057143,0.0003307,0 .008576,-0.171238,-0.0086087,-0.0096525,-0.0154363,0.0126253,0.1120158 ,-0.0437976,0.0192592,-0.0292597,0.0231333,0.0106725,-0.0075785,-0.034 1603,0.082053,-0.0635052,-0.0753714,0.1033404,-0.0332446,0.0008678,0.0 041219,0.0891332,0.0427529,-0.0064104,-0.0663383,0.0799027,-0.1118143, 0.0338783,-0.0152389,0.03376,-0.0783814,0.0315526,-0.0355174,0.1120096 ,0.0437953,0.0192813,0.0292722,0.0231292,-0.0107013,-0.0075685,0.03412 93,0.0820665,-0.0635248,0.075311,0.1033815,0.0331924,0.000905,-0.00410 59,0.0891553,-0.0427387,-0.0064379,-0.0663245,-0.0798483,-0.1118545,-0 .0338425,-0.0152175,-0.0337633,-0.0783961,-0.0315518,-0.0355541,0.0522 655,-0.0089075,-0.135409,0.0259084,0.0020787,-0.0223747,-0.16951,-0.02 83054,-0.1416642,-0.0594915,0.0583033,0.0941219,0.0633168,-0.0012044,- 0.0311433,0.0921762,-0.0267318,0.0812143,-0.0934769,-0.0103657,0.03045 25,-0.0370169,0.2105109,0.0034675,0.0297446,-0.0071204,0.0197495,0.019 8903,-0.0056915,0.0003265,-0.0085473,-0.1712527,0.0085101,-0.0096586,0 .0153367,0.012637,0.0522651,0.0089872,-0.1354047,-0.0258123,0.0020483, 0.022437,-0.1695288,0.028362,-0.1416387,-0.0594769,-0.0583607,0.094086 2,-0.0633731,-0.0012502,0.0311099,0.0921393,0.0266979,0.0812456,-1.005 7485,0.0657647,0.2160497,0.0638885,-0.5881342,-0.0847908,0.3045957,-0. 0829538,-0.4780205,0.9412986,0.0000427,-0.1622447,0.0000736,0.8342557, 0.000015,-0.3133593,0.0000061,0.7485514,-0.259077,-0.000013,-0.0130461 ,-0.0000013,0.0271596,0.0000043,-0.0558373,0.0000024,0.004034,-0.02169 43,0.0000136,-0.051961,-0.0000142,-0.0374863,0.0000508,0.0570003,0.000 0561,-0.2579743,-1.0057432,-0.0659144,0.2159953,-0.0640761,-0.5882337, 0.0847648,0.3045482,0.0829298,-0.4779285|Polar=96.2413224,0.0021514,87 .3995092,-6.470122,0.0019292,78.9718336|PG=C01 [X(C9H12O2)]|NImag=0||0 .42161930,0.01376308,0.65554654,-0.01666351,-0.01043463,0.41449871,0.0 0163356,0.02359898,-0.00072865,0.44634361,0.01326529,-0.01385365,0.004 66134,0.02322348,0.47364546,0.00125496,0.01984360,0.00206762,-0.016756 18,-0.09114653,0.58874923,0.00048168,0.00024209,0.00001914,-0.04438551 ,0.00145146,-0.00790155,0.06495208,-0.00134195,-0.00400634,-0.00067910 ,-0.00303150,-0.09069831,0.09622214,0.00188692,0.09394323,-0.00102309, -0.00035374,0.00070000,-0.00437756,0.09546195,-0.27416193,-0.00478068, -0.09752411,0.29566745,-0.09733608,0.02764245,-0.04093663,-0.06039871, -0.00779666,-0.00907716,0.00089861,0.00255862,0.00032750,0.44634389,0. 01558507,-0.09499295,0.01596237,0.00780901,-0.14429612,-0.00173485,-0. 00014853,-0.00965436,-0.00303120,-0.02321823,0.47354605,-0.03107489,0. 01408146,-0.10374638,-0.00907367,0.00170001,-0.08282830,0.00097643,0.0 2714144,0.00351437,-0.01676746,0.09108409,0.58884358,-0.00081178,-0.00 890479,-0.02413613,0.00089893,0.00014906,0.00097963,0.00083809,-0.0002 6598,-0.00000281,-0.04438641,-0.00144534,-0.00790048,0.06495117,0.0029 1504,0.00595245,0.01250844,-0.00255915,-0.00964268,-0.02714845,0.00026 591,0.00094906,0.00030388,0.00303547,-0.09059789,-0.09612693,-0.001883 59,0.09384128,-0.00328713,-0.00748840,-0.01605105,0.00032593,0.0030243 1,0.00350179,-0.00000262,-0.00030406,0.00133707,-0.00437458,-0.0953663 6,-0.27426117,-0.00478377,0.09741805,0.29576894,-0.04992495,0.00722141 ,0.00085149,-0.00372009,-0.00069130,-0.00350004,-0.00002231,0.00097928 ,-0.00002923,-0.00127663,0.02937622,0.00014266,0.00094053,-0.00095583, 0.00053027,0.05355579,0.00545076,-0.31465446,-0.00473347,0.00050174,0. 00106228,0.00138621,0.00007392,-0.00041925,-0.00003486,-0.00050599,-0. 01045738,-0.00010735,0.00019161,0.00070840,0.00043199,-0.00644586,0.33 837140,0.00044164,-0.00697527,-0.04904326,-0.00293034,-0.00045853,-0.0 0157517,0.00005974,0.00067405,0.00003191,0.00003340,0.01908536,-0.0000 9955,0.00073251,-0.00006624,0.00058977,-0.00020189,0.00556658,0.054916 72,-0.07166926,0.00301762,0.00536090,0.00079150,-0.00083524,-0.0008327 2,-0.00007643,-0.00014079,0.00023336,0.00199934,-0.00778633,-0.0304171 7,-0.00495541,0.00246652,-0.00322773,-0.00024750,0.00025014,0.00061369 ,0.61050310,-0.00086980,-0.08835264,-0.01656164,-0.00002878,0.00006801 ,-0.00053799,-0.00067934,-0.00016351,-0.00077279,-0.00288349,0.0057219 6,0.00855376,0.00244825,-0.00037896,0.00168864,0.00225212,-0.00844247, -0.03234505,0.00549996,0.45474209,-0.00119998,-0.02314355,-0.13945753, -0.00027263,-0.00044518,0.00153886,0.00034519,-0.00046889,0.00011337,- 0.00903280,-0.00417024,-0.02738416,-0.00180162,0.00112891,-0.00088347, 0.00002165,-0.00012241,-0.00021127,0.01241402,-0.07314108,0.47855278,- 0.00054622,-0.00022596,0.00060954,-0.00046414,-0.00007046,0.00002974,- 0.00003149,0.00000424,0.00005426,-0.00066083,0.00024933,-0.00002532,0. 00010983,-0.00006481,0.00017899,0.00008224,0.00034007,0.00037637,-0.23 523801,-0.07924793,0.09095336,0.25450122,0.01060072,0.00421065,-0.0051 6407,-0.00082620,0.00008801,0.00007351,0.00019957,0.00004872,0.0000303 6,-0.00062034,0.00015328,0.00104177,0.00015154,-0.00005511,0.00005015, 0.00026914,0.00033807,0.00061774,-0.07815090,-0.08225069,0.04141899,0. 08341215,0.09150236,0.02682166,0.01085522,-0.01554044,0.00082791,0.000 46965,0.00008466,-0.00003903,-0.00006359,0.00004107,0.00261671,0.00098 808,0.00029738,0.00009471,-0.00015916,0.00041278,-0.00019791,-0.000273 74,0.00114295,0.08822795,0.04140049,-0.09201208,-0.09952322,-0.0418426 4,0.10056704,0.00267075,-0.00169011,0.00283596,-0.00031416,-0.00017971 ,0.00031680,0.00001601,0.00004612,-0.00001509,-0.00051149,-0.00031057, 0.00139417,0.00025912,0.00002420,0.00007943,0.00010993,-0.00038555,-0. 00054160,-0.21306268,0.07285114,-0.10735135,-0.02177640,0.00956830,-0. 01515942,0.22647606,-0.01000593,0.00433066,-0.00654313,-0.00043482,-0. 00025507,-0.00056965,0.00006724,0.00009644,0.00006956,0.00054283,-0.00 058070,-0.00267220,-0.00061813,0.00030822,-0.00051605,-0.00035538,0.00 046161,0.00058409,0.07229874,-0.07904570,0.04937175,-0.00875737,0.0043 3866,-0.00683421,-0.07703808,0.08967932,-0.02419995,0.01087527,-0.0193 7913,0.00025093,-0.00113625,0.00018722,0.00003129,0.00006003,0.0000778 6,0.00293816,-0.00312792,-0.00658352,-0.00182514,0.00080914,-0.0010508 2,0.00010706,-0.00025856,0.00129947,-0.10548508,0.05017138,-0.11776638 ,0.01109211,-0.00569729,0.00874388,0.11621462,-0.04985781,0.12915314,- 0.00103227,0.00104513,0.00262393,0.00199875,0.00780227,-0.03041178,-0. 00495475,-0.00246532,-0.00322903,0.00079151,0.00083576,-0.00083231,-0. 00007652,0.00014066,0.00023337,0.00102075,0.00005428,0.00058894,-0.081 15711,-0.00177082,-0.00052203,0.00235556,-0.02513804,-0.00106732,0.001 24857,0.02355685,0.00126517,0.61050083,0.00434032,-0.01709739,-0.01524 698,0.00288803,0.00572562,-0.00853979,-0.00244782,-0.00037803,-0.00168 886,0.00002913,0.00006757,0.00053711,0.00067918,-0.00016408,0.00077264 ,-0.00004579,0.00099184,-0.00042908,0.00178101,-0.16302290,0.00415971, 0.00225519,-0.01186762,-0.00212061,-0.00250153,-0.01341708,-0.00163597 ,-0.00548694,0.45466178,-0.00210268,-0.03089204,0.00294617,-0.00903081 ,0.00418691,-0.02738643,-0.00180284,-0.00112885,-0.00088510,-0.0002726 7,0.00044441,0.00153947,0.00034551,0.00046881,0.00011404,0.00051518,-0 .00157284,-0.00609745,-0.00052052,-0.00420536,-0.07890723,-0.00211549, 0.01155993,0.00019499,0.00255458,0.01564498,0.00139289,0.01240187,0.07 312913,0.47863403,0.00047834,-0.00076785,-0.00032439,-0.00066075,-0.00 024937,-0.00002545,0.00010985,0.00006472,0.00017900,-0.00046429,0.0000 7039,0.00002982,-0.00003145,-0.00000428,0.00005426,-0.00003294,-0.0000 6168,-0.00016029,0.00235261,-0.00225225,-0.00211527,0.00156880,0.00006 636,-0.00019791,0.00066883,0.00009771,0.00021177,-0.23525550,0.0791796 0,0.09100030,0.25452029,0.00063239,-0.00356619,0.00064479,0.00061880,0 .00015444,-0.00104187,-0.00015158,-0.00005519,-0.00005039,0.00082571,0 .00008841,-0.00007354,-0.00019956,0.00004868,-0.00003034,0.00003645,-0 .00031072,-0.00126534,0.02514034,-0.01185968,-0.01156659,-0.00006621,0 .00152246,-0.00010414,0.00033209,-0.00374755,-0.00060401,0.07808411,-0 .08218656,-0.04140211,-0.08333792,0.09143638,-0.00004921,0.00007134,-0 .00118867,0.00261696,-0.00098791,0.00029649,0.00009463,0.00015892,0.00 041285,0.00082840,-0.00046954,0.00008430,-0.00003916,0.00006357,0.0000 4108,-0.00005217,-0.00008165,-0.00011584,-0.00105401,0.00211396,0.0001 8990,-0.00019798,0.00010440,0.00108242,-0.00007715,0.00078913,-0.00012 056,0.08827456,-0.04138415,-0.09205696,-0.09957263,0.04182537,0.100612 17,0.00056940,0.00067826,-0.00013281,-0.00051129,0.00030984,0.00139391 ,0.00025904,-0.00002426,0.00007934,-0.00031423,0.00017954,0.00031686,0 .00001603,-0.00004612,-0.00001511,-0.00002524,0.00006631,0.00007654,0. 00125115,0.00250194,0.00255786,0.00066888,-0.00033152,-0.00007722,0.00 187413,0.00010410,0.00018339,-0.21304356,-0.07280947,-0.10738464,-0.02 177662,-0.00956324,-0.01516548,0.22645591,-0.00071098,-0.00386863,0.00 143581,-0.00054454,-0.00058387,0.00267561,0.00061910,0.00030845,0.0005 1683,0.00043466,-0.00025590,0.00056946,-0.00006727,0.00009650,-0.00006 955,0.00013070,-0.00032617,-0.00120075,-0.02355566,-0.01341211,-0.0156 5272,-0.00009727,-0.00374749,-0.00079108,-0.00010417,0.00163586,-0.000 18425,-0.07225804,-0.07900989,-0.04936421,0.00874823,0.00433179,0.0068 2994,0.07699187,0.08964449,0.00074420,-0.00040746,-0.00045812,0.002937 72,0.00313152,-0.00658035,-0.00182470,-0.00080863,-0.00105105,0.000251 06,0.00113601,0.00018813,0.00003126,-0.00006002,0.00007780,0.00005958, -0.00006771,-0.00011431,0.00125232,0.00162812,0.00138534,0.00021163,0. 00060207,-0.00012066,0.00018331,0.00018444,0.00135203,-0.10551798,-0.0 5016355,-0.11782069,0.01109614,0.00569616,0.00875065,0.11625004,0.0498 5099,0.12920771,-0.15214143,-0.03632993,0.04415437,-0.00003593,0.00253 564,0.00255555,0.00036707,-0.00027517,0.00062212,-0.03617309,-0.005635 66,0.00904535,0.00131988,-0.00104045,0.00142421,0.00207912,0.00188644, -0.00185462,-0.00605486,0.00605696,0.01317816,0.00043079,-0.00084560,- 0.00077189,0.00113996,-0.00054131,-0.00163290,-0.00115465,-0.00128952, 0.00203620,-0.00014837,-0.00086327,0.00045414,-0.00020056,-0.00029151, -0.00005154,0.50403529,-0.02768201,-0.11241766,0.01622921,-0.00210843, -0.00420239,-0.00324626,0.00001879,0.00010205,0.00154523,-0.00426381,0 .00633503,-0.00762432,0.00095488,-0.00008081,0.00171097,-0.02979895,-0 .00957745,0.01490706,0.00439073,0.00817856,0.00516839,-0.00039656,-0.0 0000109,-0.00268843,-0.00066038,0.00027904,-0.00118171,0.00201564,-0.0 0580507,0.00418874,-0.00092563,-0.00011192,-0.00041180,-0.00054904,-0. 00012915,-0.00100750,-0.08563082,0.82500408,0.04164801,0.01936340,-0.0 8608748,-0.00032899,0.00020052,0.00022871,0.00043262,0.00003819,0.0001 0702,-0.00166871,-0.01099720,0.00658069,-0.00131088,0.00035471,0.00036 953,-0.00168380,-0.00091576,-0.00080360,0.02824248,0.00775166,-0.02216 980,0.00074005,-0.00214735,-0.00507391,0.00081987,0.00068167,0.0015686 8,0.00175109,-0.00069215,0.00162873,0.00044795,0.00104109,-0.00025791, 0.00000255,0.00029126,0.00071534,-0.18047952,0.04411595,0.23781034,-0. 00979870,0.01318764,0.00595200,0.00018560,-0.00105075,-0.00036203,-0.0 0007676,0.00011425,-0.00003010,-0.00026640,-0.00100958,0.00246277,-0.0 0022950,-0.00003237,-0.00033062,0.00124659,-0.00026548,-0.00059424,-0. 00244489,-0.00159979,-0.00064390,0.00007288,0.00033081,0.00079418,0.00 015719,0.00004113,0.00007908,-0.00050886,0.00012321,0.00007703,-0.0000 4360,-0.00001987,0.00008973,0.00000585,0.00009361,-0.00000126,-0.20877 312,0.11822148,0.08869034,0.21408922,-0.01095914,0.01003394,0.00480334 ,-0.00108945,-0.00037802,-0.00029534,0.00007992,0.00008165,0.00003271, -0.00025892,-0.00066209,0.00151349,-0.00007811,0.00007918,-0.00008079, 0.00085495,0.00088440,-0.00037419,-0.00143607,-0.00041987,0.00021476,- 0.00002303,0.00011669,0.00051477,0.00015708,0.00005825,0.00001803,-0.0 0014170,-0.00021807,0.00047535,0.00002512,0.00008922,-0.00013846,-0.00 000513,0.00006300,-0.00005179,0.11462566,-0.14392106,-0.05747373,-0.12 658371,0.14986138,0.00729726,-0.00680051,0.00085434,0.00035283,-0.0008 8079,-0.00063745,-0.00013227,-0.00002672,0.00000948,-0.00068381,0.0013 3739,-0.00179767,0.00004324,-0.00015200,0.00005237,-0.00058963,0.00013 402,0.00033274,0.00083062,-0.00028943,-0.00096085,0.00016923,0.0000374 9,-0.00049799,-0.00014034,0.00011445,-0.00028521,-0.00149393,0.0014722 8,0.00040128,-0.00009717,-0.00016031,0.00045509,-0.00002123,-0.0000559 7,-0.00012407,0.08849077,-0.05964895,-0.07803463,-0.09692207,0.0637707 6,0.07095910,-0.00904537,-0.00082706,0.00113644,-0.09732788,-0.0155680 6,-0.03107983,-0.00081211,-0.00291374,-0.00328923,0.00163758,-0.013263 97,0.00124969,0.00048146,0.00134308,-0.00102244,-0.00057062,0.00002199 ,-0.00004233,-0.00103163,-0.00433738,-0.00210873,0.00047835,-0.0006318 7,-0.00004953,0.00056939,0.00071113,0.00074454,-0.07166922,0.00087248, -0.00120176,-0.00054496,-0.01061581,0.02681744,0.00266940,0.01001886,- 0.02419330,0.00249917,0.02141679,0.00120285,0.00359929,-0.00206114,0.0 0453334,0.42161747,0.00082577,-0.00404977,0.00036583,-0.02761991,-0.09 498148,-0.01408072,0.00891632,0.00595578,0.00749979,-0.02359631,-0.013 84560,-0.01985299,-0.00024162,-0.00400709,0.00035124,0.00001731,0.0009 8775,0.00012083,-0.00104465,-0.01712301,0.03088113,0.00076853,-0.00356 582,-0.00007260,-0.00067763,-0.00386803,0.00040572,-0.00301861,-0.0883 7439,0.02317158,0.00022501,0.00421248,-0.01084141,0.00168842,0.0043344 6,-0.01086545,0.02958069,-0.02061586,-0.01551732,-0.00011283,-0.005379 35,0.00011494,-0.01378273,0.65553147,0.00113691,-0.00036255,-0.0101725 8,-0.04094763,-0.01596242,-0.10376353,-0.02412992,-0.01249968,-0.01605 494,-0.00074050,-0.00466999,0.00205464,0.00001895,0.00067665,0.0007006 1,0.00003674,0.00000426,-0.00073943,0.00262156,0.01523659,0.00297105,- 0.00032390,-0.00064613,-0.00118908,-0.00013300,-0.00143768,-0.00045867 ,0.00535766,0.01659050,-0.13943873,0.00060882,0.00517472,-0.01554337,0 .00283599,0.00655637,-0.01938157,-0.00056487,-0.01200477,0.00300738,0. 00377864,0.00147118,0.00917707,-0.01667286,0.01056125,0.41451380,-0.00 057061,-0.00001750,0.00003673,-0.00127337,-0.02937505,0.00012680,0.000 94038,0.00095558,0.00053083,-0.00372001,0.00069241,-0.00349973,-0.0000 2220,-0.00097930,-0.00002973,0.00013504,-0.00000906,0.00001195,0.00102 076,0.00004552,0.00051504,-0.00003295,-0.00003640,-0.00005220,-0.00002 521,-0.00013071,0.00005950,-0.00024721,-0.00225126,0.00002038,0.000082 29,-0.00026904,-0.00019810,0.00010985,0.00035528,0.00010721,-0.0051452 5,0.00124258,0.00313055,0.00015519,0.00159626,0.00013087,-0.04992321,- 0.00719024,0.00084714,0.05355401,-0.00002217,0.00098781,-0.00000333,0. 00050703,-0.01045071,0.00010183,-0.00019196,0.00070865,-0.00043188,-0. 00050068,0.00106270,-0.00138531,-0.00007391,-0.00041906,0.00003463,0.0 0000907,0.00000148,0.00001153,-0.00005461,0.00099077,0.00157672,0.0000 6180,-0.00031145,0.00008154,-0.00006631,-0.00032688,0.00006760,-0.0002 4949,-0.00846023,0.00011793,-0.00034032,0.00033818,0.00027329,0.000385 80,0.00046188,0.00025813,0.00224947,-0.00011775,-0.00121776,-0.0001011 6,-0.00054064,0.00007124,-0.00541929,-0.31466196,0.00459105,0.00641187 ,0.33837868,-0.00004234,-0.00011989,-0.00073951,0.00003597,-0.01909106 ,-0.00010966,0.00073237,0.00006640,0.00058958,-0.00293060,0.00045950,- 0.00157582,0.00005977,-0.00067435,0.00003158,0.00001196,-0.00001162,0. 00017667,0.00058889,0.00043296,-0.00609635,-0.00016043,0.00126522,-0.0 0011512,0.00007636,0.00120064,-0.00011363,0.00060965,0.03234069,-0.000 19376,0.00037627,-0.00061814,0.00114275,-0.00054132,-0.00058460,0.0012 9929,0.00310838,-0.00073320,-0.00053220,0.00016643,-0.00080240,0.00036 779,0.00043785,0.00683274,-0.04903723,-0.00019783,-0.00541441,0.054910 96,0.00250494,-0.02957764,-0.00058218,-0.03617497,0.00562580,0.0090467 3,0.00131964,0.00103988,0.00142513,-0.00003560,-0.00253638,0.00255400, 0.00036710,0.00027495,0.00062234,-0.00514482,-0.00225175,0.00310710,-0 .00115457,0.00128889,0.00203740,-0.00014860,0.00086301,0.00045456,-0.0 0020065,0.00029152,-0.00005149,-0.00605373,-0.00606577,0.01317550,0.00 043076,0.00084604,-0.00077170,0.00113983,0.00054231,-0.00163276,-0.101 45635,-0.00194103,0.02291988,0.00447089,0.02643832,0.00013093,-0.15214 845,0.03630108,0.04417575,0.00207579,-0.00188405,-0.00185384,0.5040151 2,-0.02141463,-0.02063676,0.01199204,0.00426000,0.00632605,0.00762569, -0.00095387,-0.00007962,-0.00171116,0.00210910,-0.00420405,0.00324380, -0.00001913,0.00010292,-0.00154511,-0.00124486,-0.00011924,0.00073380, -0.00201609,-0.00580331,-0.00419252,0.00092542,-0.00011135,0.00041196, 0.00054902,-0.00012945,0.00100706,-0.00440775,0.00818431,-0.00515036,0 .00039624,-0.00000354,0.00269114,0.00066008,0.00027888,0.00118079,0.00 197954,-0.53234740,-0.00082066,-0.00207993,-0.01118509,0.00121234,0.02 765409,-0.11239067,-0.01623771,0.02980130,-0.00956657,-0.01491192,0.08 569070,0.82507169,0.00118939,0.01550472,0.00302227,-0.00166800,0.01099 704,0.00659089,-0.00131157,-0.00035503,0.00036855,-0.00032779,-0.00020 298,0.00023044,0.00043263,-0.00003819,0.00010611,0.00312973,0.00121836 ,-0.00053117,0.00175003,0.00068836,0.00162673,0.00044856,-0.00104096,- 0.00025826,0.00000289,-0.00029173,0.00071573,0.02824113,-0.00773185,-0 .02217672,0.00073999,0.00215020,-0.00507132,0.00082029,-0.00068222,0.0 0156898,0.02292096,0.00057046,-0.06577535,0.00040366,-0.01350050,0.005 19334,0.04166499,-0.01937240,-0.08610675,-0.00166783,0.00091080,-0.000 81118,-0.18042721,-0.04381976,0.23776273,0.00359904,0.00011183,0.00377 886,-0.00026655,0.00100829,0.00246349,-0.00022951,0.00003252,-0.000330 62,0.00018537,0.00105100,-0.00036150,-0.00007674,-0.00011426,-0.000030 15,0.00015537,0.00010116,0.00016639,-0.00050886,-0.00012328,0.00007703 ,-0.00004359,0.00001980,0.00008972,0.00000586,-0.00009362,-0.00000131, -0.00244528,0.00159990,-0.00064299,0.00007293,-0.00033125,0.00079408,0 .00015722,-0.00004117,0.00007906,0.00447374,0.00208155,0.00040320,-0.0 0068764,-0.00045334,-0.00308804,-0.00979841,-0.01319318,0.00594547,0.0 0124667,0.00026584,-0.00059413,-0.20874555,-0.11827714,0.08861955,0.21 405919,0.00205975,-0.00537824,-0.00147863,0.00025934,-0.00066040,-0.00 151260,0.00007805,0.00007905,0.00008077,0.00108932,-0.00037840,0.00029 541,-0.00007986,0.00008164,-0.00003268,-0.00159625,-0.00054121,0.00080 194,0.00014248,-0.00021702,-0.00047568,-0.00002509,0.00008906,0.000138 27,0.00000514,0.00006293,0.00005189,0.00143540,-0.00041956,-0.00021455 ,0.00002292,0.00011695,-0.00051436,-0.00015700,0.00005830,-0.00001783, -0.02643653,-0.01119462,0.01349169,0.00045478,0.00123769,-0.00020528,0 .01095287,0.01003259,-0.00479770,-0.00085459,0.00088421,0.00037441,-0. 11468118,-0.14401193,0.05744849,0.12664374,0.14996031,0.00453448,-0.00 012229,0.00917618,-0.00068349,-0.00133688,-0.00179926,0.00004325,0.000 15203,0.00005248,0.00035333,0.00088097,-0.00063679,-0.00013232,0.00002 674,0.00000949,0.00013001,-0.00007171,0.00036818,-0.00149367,-0.001472 79,0.00040023,-0.00009720,0.00016010,0.00045525,-0.00002124,0.00005607 ,-0.00012401,0.00083138,0.00028983,-0.00096081,0.00016924,-0.00003714, -0.00049830,-0.00014041,-0.00011428,-0.00028528,0.00011671,-0.00122123 ,0.00520000,-0.00308782,0.00020847,-0.00531828,0.00730244,0.00680633,0 .00085542,-0.00059009,-0.00013379,0.00033286,0.08842162,0.05962375,-0. 07797111,-0.09684598,-0.06373943,0.07089000,-0.03791356,-0.01268298,0. 01348041,-0.02447783,-0.01993276,0.01227111,0.00049647,-0.00286286,-0. 00108131,-0.14814566,-0.04817081,0.04985335,-0.01823860,-0.00501202,0. 01552353,0.00206846,0.00050520,0.00044791,0.00049099,0.00057273,0.0029 0282,-0.00031593,0.00016168,-0.00060311,0.00036371,0.00006302,-0.00003 499,0.00014790,0.00027815,0.00072041,0.00032769,-0.00070217,-0.0011184 8,0.00028987,-0.00031259,-0.00010437,-0.00333119,0.00436906,-0.0058679 0,-0.00175516,-0.00121528,0.00058373,0.00014928,-0.00175527,-0.0002524 9,-0.00094670,-0.00059797,-0.00059128,-0.00032473,0.00029147,0.0013891 5,0.00056536,-0.00057812,0.00058349,0.33803392,0.00596122,0.00692484,- 0.00656693,-0.01221912,-0.02397730,0.00819636,-0.00042524,-0.00196967, -0.00020090,-0.01906596,-0.09545861,-0.00215471,0.01197303,0.00834567, -0.00353250,-0.00157725,0.00137608,-0.00086627,-0.00018931,-0.00043829 ,0.00018936,0.00052024,-0.00022252,-0.00128093,0.00032598,0.00036872,0 .00013148,0.00008280,-0.00053777,0.00015346,0.00021643,0.00039672,0.00 065686,-0.00022066,0.00046240,-0.00026341,0.00147022,0.00055621,0.0032 3126,0.00042215,0.00033761,-0.00029451,0.00006097,-0.00270347,0.001031 47,-0.00090173,0.00017664,-0.00084377,0.00164586,-0.00048788,-0.001336 07,-0.00042076,0.00037688,-0.00008913,-0.00860676,0.33871386,-0.001844 81,-0.00158931,0.00833258,0.01408805,0.00955170,-0.00406969,-0.0013547 2,0.00181169,0.00106038,0.05015991,0.01376762,-0.08268288,0.03476272,0 .01068953,-0.00957028,-0.00003386,-0.00031559,0.00013689,0.00160758,-0 .00029907,-0.00070858,-0.00112837,-0.00079753,0.00143875,-0.00089964,- 0.00002235,0.00131979,0.00043585,-0.00012013,-0.00048165,-0.00026365,0 .00054549,0.00045663,-0.00024423,-0.00011497,0.00025702,-0.00238929,-0 .00002734,0.00209741,-0.00026801,-0.00014897,-0.00025428,-0.00083904,0 .00146519,-0.00064727,0.00074093,0.00018913,0.00055946,-0.00046611,-0. 00027904,0.00023184,-0.00015057,0.00015765,-0.00020069,-0.14824130,0.0 5796002,0.17119385,-0.00261718,-0.00096184,0.00207864,-0.03584425,-0.0 2563363,0.02168262,-0.00099754,0.00069970,-0.00121141,-0.03585166,0.02 561676,0.02169554,-0.00099638,-0.00069845,-0.00121246,0.00051111,-0.00 014670,0.00034381,-0.00027923,0.00051640,-0.00092140,-0.00110552,-0.00 028872,-0.00101717,0.00003691,-0.00006748,0.00037158,-0.00027928,-0.00 051648,-0.00092216,-0.00110575,0.00028931,-0.00101668,0.00003670,0.000 06742,0.00037163,-0.00102804,-0.00041334,-0.00013677,0.00010295,-0.000 03919,-0.00003173,-0.00261734,0.00096066,0.00207892,0.00051116,0.00014 667,0.00034390,-0.00102797,0.00041329,-0.00013681,0.00010288,0.0000392 7,-0.00003169,-0.11072358,0.01698662,0.03435423,0.66153416,-0.00378007 ,-0.00331899,0.00081939,-0.03821706,0.00962802,0.01333221,0.00508304,- 0.00386983,-0.00429091,0.03820298,0.00964791,-0.01331706,-0.00508507,- 0.00387337,0.00428977,0.00088203,-0.00063047,0.00013438,-0.00022083,0. 00171074,-0.00007685,0.00042453,-0.00033936,0.00204970,-0.00040763,-0. 00075672,-0.00041835,0.00022147,0.00171053,0.00007679,-0.00042427,-0.0 0033712,-0.00204954,0.00040721,-0.00075687,0.00041835,0.00029459,0.000 84417,-0.00293918,-0.00076066,-0.00067953,0.00021143,0.00378188,-0.003 31809,-0.00082170,-0.00088187,-0.00063046,-0.00013441,-0.00029470,0.00 084301,0.00294034,0.00076079,-0.00067933,-0.00021199,0.03992875,-0.147 88423,-0.05245560,0.00001565,0.38548648,-0.00343131,-0.00073234,0.0016 8418,0.01723125,0.00942307,-0.01775299,0.00467704,-0.00170718,-0.00186 537,0.01725048,-0.00940843,-0.01776467,0.00467432,0.00170672,-0.001862 67,-0.00004017,0.00001933,-0.00045032,-0.00162813,-0.00023421,0.001324 01,-0.00085303,0.00207353,-0.00060643,0.00078533,0.00000451,-0.0006152 9,-0.00162804,0.00023446,0.00132443,-0.00085298,-0.00207358,-0.0006088 6,0.00078569,-0.00000455,-0.00061512,-0.00034276,0.00094099,-0.0013032 2,-0.00012951,-0.00001061,0.00036320,-0.00342968,0.00072953,0.00168444 ,-0.00004054,-0.00001941,-0.00045035,-0.00034284,-0.00093989,-0.001302 36,-0.00012913,0.00001005,0.00036308,0.03763115,-0.03818151,-0.0957335 6,0.00625190,-0.00004999,0.58958901,-0.00047387,-0.00031363,0.00065983 ,0.00070802,-0.00162494,-0.00277442,-0.00016838,-0.00014709,0.00013953 ,0.00070776,0.00162686,-0.00277425,-0.00016841,0.00014699,0.00013964,0 .00001524,0.00005691,-0.00002725,0.00003346,-0.00001001,0.00002373,0.0 0006567,-0.00002676,0.00008581,-0.00007329,-0.00000418,-0.00005242,0.0 0003344,0.00000999,0.00002370,0.00006565,0.00002672,0.00008580,-0.0000 7329,0.00000419,-0.00005241,-0.00031260,-0.00003250,-0.00014518,-0.000 09130,-0.00001472,0.00001567,-0.00047371,0.00031314,0.00065986,0.00001 524,-0.00005690,-0.00002728,-0.00031259,0.00003258,-0.00014509,-0.0000 9128,0.00001469,0.00001567,-0.01291241,0.00942757,0.00593903,-0.286222 67,0.00000187,-0.06748928,0.31630924,0.00146808,0.00077647,-0.00095265 ,0.00004230,-0.00478474,-0.00387950,-0.00024730,0.00001784,0.00007677, -0.00004228,-0.00478551,0.00387716,0.00024710,0.00001789,-0.00007670,- 0.00011460,0.00005314,-0.00004844,-0.00007381,-0.00007252,-0.00010851, 0.00004170,0.00001851,-0.00011153,0.00000728,0.00005308,0.00005068,0.0 0007374,-0.00007257,0.00010864,-0.00004169,0.00001825,0.00011143,-0.00 000718,0.00005310,-0.00005073,0.00015258,-0.00023828,0.00058768,0.0001 4623,0.00010918,-0.00005759,-0.00146838,0.00077588,0.00095339,0.000114 60,0.00005313,0.00004843,-0.00015276,-0.00023789,-0.00058792,-0.000146 25,0.00010913,0.00005765,0.03361032,-0.00425355,-0.00496348,0.00000474 ,-0.04964265,0.00000330,0.00000030,0.05945999,0.00042415,0.00012642,-0 .00059759,0.00162585,0.00152439,0.00008706,0.00023325,0.00001824,-0.00 009319,0.00162599,-0.00152645,0.00008818,0.00023334,-0.00001817,-0.000 09324,-0.00000716,0.00000706,0.00006718,0.00021442,0.00003721,-0.00042 646,-0.00006241,-0.00044304,0.00021108,-0.00024113,-0.00001918,0.00013 907,0.00021447,-0.00003709,-0.00042653,-0.00006255,0.00044297,0.000211 44,-0.00024118,0.00001912,0.00013908,0.00040464,0.00015888,0.00016847, 0.00002414,0.00001559,0.00000010,0.00042347,-0.00012570,-0.00059722,-0 .00000711,-0.00000707,0.00006719,0.00040459,-0.00015904,0.00016812,0.0 0002407,-0.00001554,0.00000012,0.02016136,-0.00315153,0.00573532,-0.07 747804,0.00000246,-0.08040975,0.06351782,-0.00000074,0.07778613,0.0001 7529,0.00003475,0.00017734,0.00145862,-0.00050561,0.00072395,-0.000684 74,0.00008546,0.00028400,0.00145931,0.00050585,0.00072442,-0.00068496, -0.00008579,0.00028411,-0.00000811,-0.00002664,-0.00005633,-0.00071043 ,0.00004730,0.00022322,-0.00029813,0.00055051,-0.00013928,0.00007767,- 0.00003989,-0.00016168,-0.00071057,-0.00004758,0.00022307,-0.00029838, -0.00055052,-0.00013960,0.00007762,0.00003999,-0.00016164,-0.00006513, -0.00001681,-0.00019852,0.00002502,0.00000380,0.00003790,0.00017534,-0 .00003487,0.00017731,-0.00000813,0.00002666,-0.00005632,-0.00006514,0. 00001692,-0.00019846,0.00002503,-0.00000383,0.00003790,0.00429618,0.00 708015,0.02152372,-0.07142181,0.00000931,-0.04655599,-0.00367229,0.000 00698,-0.03157710,0.06655919,-0.00002033,0.00013282,-0.00002541,0.0059 3313,-0.00248861,0.00212035,-0.00174196,0.00065460,0.00092932,-0.00593 095,-0.00248804,-0.00212161,0.00174141,0.00065525,-0.00092885,-0.00010 401,0.00006595,-0.00005176,0.00059963,0.00012835,-0.00039208,0.0001878 0,-0.00035136,0.00009003,-0.00006545,-0.00000785,0.00019034,-0.0005999 1,0.00012804,0.00039246,-0.00018786,-0.00035171,-0.00009043,0.00006566 ,-0.00000775,-0.00019051,-0.00000633,-0.00004966,0.00023619,0.00005997 ,0.00005453,0.00000621,0.00002014,0.00013291,0.00002555,0.00010397,0.0 0006593,0.00005172,0.00000630,-0.00004954,-0.00023640,-0.00005998,0.00 005453,-0.00000615,0.01008987,-0.01067770,-0.03328911,0.00000763,-0.04 521908,0.00005394,0.00000026,0.00683474,0.00000158,-0.00000804,0.06348 622,0.00026538,0.00016706,-0.00017167,-0.00366622,0.00087983,0.0000194 9,0.00087741,-0.00010077,-0.00039927,-0.00366892,-0.00088154,0.0000179 9,0.00087826,0.00010144,-0.00039972,0.00005807,-0.00001125,0.00015907, 0.00026550,0.00003603,-0.00063645,-0.00011287,-0.00071068,0.00028576,- 0.00043926,-0.00005236,0.00029021,0.00026511,-0.00003580,-0.00063646,- 0.00011323,0.00071037,0.00028624,-0.00043934,0.00005219,0.00029019,0.0 0004286,-0.00001908,0.00032304,0.00000186,-0.00000432,-0.00005477,0.00 026551,-0.00016691,-0.00017173,0.00005811,0.00001121,0.00015909,0.0000 4287,0.00001888,0.00032297,0.00000182,0.00000439,-0.00005477,0.0078294 2,-0.01446337,-0.01194103,-0.03979466,0.00005441,-0.27930071,-0.003752 37,0.00000338,-0.00796344,0.03331223,-0.00005772,0.31149390,0.00014898 ,0.00175607,-0.00025129,-0.14816316,0.04814239,0.04987586,-0.01823939, 0.00500138,0.01552510,-0.02448231,0.01992718,0.01228172,0.00049622,0.0 0286359,-0.00107975,-0.00094696,0.00059817,-0.00059111,0.00014797,-0.0 0027834,0.00072025,0.00032760,0.00070274,-0.00111802,0.00028979,0.0003 1261,-0.00010422,0.00049120,-0.00057403,0.00290282,-0.00031540,-0.0001 6153,-0.00060339,0.00036392,-0.00006303,-0.00003521,-0.00032443,-0.000 29220,0.00138882,0.00056525,0.00057783,0.00058384,-0.03791381,0.012670 91,0.01348543,0.00206846,-0.00050538,0.00044758,-0.00333035,-0.0043663 5,-0.00587019,-0.00175522,0.00121470,0.00058437,0.01185553,-0.01254645 ,-0.00548845,-0.11071768,-0.03994195,0.03760625,-0.01290763,-0.0336216 9,0.02014511,0.00429856,-0.01009095,0.00782247,0.33804287,-0.00006049, -0.00270251,-0.00103260,0.01903711,-0.09544451,0.00215605,-0.01199472, 0.00834857,0.00354363,0.01221337,-0.02396528,-0.00820294,0.00042631,-0 .00196809,0.00019899,0.00090139,0.00017642,0.00084357,-0.00008287,-0.0 0053779,-0.00015340,-0.00021630,0.00039740,-0.00065705,0.00022079,0.00 046225,0.00026351,0.00018850,-0.00043849,-0.00018878,-0.00051961,-0.00 022377,0.00127990,-0.00032543,0.00036870,-0.00013199,-0.00164568,-0.00 048898,0.00133581,0.00042086,0.00037702,0.00008950,-0.00596487,0.00692 126,0.00656737,0.00157738,0.00137564,0.00086705,-0.00146939,0.00055744 ,-0.00323275,-0.00042221,0.00033744,0.00029488,0.01255932,-0.06942465, -0.00171554,-0.01699831,-0.14793477,0.03816225,-0.00943136,-0.00426264 ,0.00314961,-0.00708811,-0.01070256,0.01446460,0.00867432,0.33877190,- 0.00083915,-0.00146651,-0.00064865,0.05017075,-0.01376671,-0.08268729, 0.03475754,-0.01067651,-0.00957257,0.01409668,-0.00955909,-0.00407825, -0.00135451,-0.00181307,0.00105946,0.00074148,-0.00018929,0.00055982,0 .00043570,0.00012025,-0.00048165,-0.00026364,-0.00054555,0.00045594,-0 .00024412,0.00011504,0.00025721,0.00160825,0.00029967,-0.00070752,-0.0 0112804,0.00079634,0.00143978,-0.00089949,0.00002159,0.00131968,-0.000 46704,0.00027869,0.00023275,-0.00015030,-0.00015734,-0.00020071,-0.001 84982,0.00158941,0.00833766,-0.00003289,0.00031631,0.00013759,-0.00239 027,0.00002592,0.00209548,-0.00026832,0.00014932,-0.00025400,-0.005482 61,0.00167526,0.01347000,0.03433821,0.05243634,-0.09569067,0.00593386, 0.00495927,0.00573889,0.02151575,0.03329235,-0.01191793,-0.14822799,-0 .05790168,0.17113498||-0.00007215,-0.00003298,0.00002655,0.00005351,-0 .00008794,0.00002031,0.00001949,0.00001420,-0.00002709,0.00005518,0.00 008883,0.00001942,0.00001895,-0.00001368,-0.00002731,0.00000030,-0.000 01311,-0.00000370,-0.00000268,-0.00005929,-0.00002169,-0.00004298,0.00 000865,0.00000982,0.00001032,0.00001079,-0.00002025,-0.00000228,0.0000 5927,-0.00002265,-0.00004307,-0.00000852,0.00001020,0.00001021,-0.0000 1066,-0.00002008,0.00006982,0.00004665,-0.00003825,0.00000056,0.000008 55,0.00000450,-0.00007160,0.00003251,0.00002738,0.00000024,0.00001310, -0.00000385,0.00006975,-0.00004670,-0.00003855,0.00000061,-0.00000858, 0.00000452,-0.00007430,0.00008794,0.00008341,0.00022617,0.00000017,-0. 00020526,-0.00009305,0.00000025,0.00002651,-0.00005918,-0.00000050,0.0 0011527,-0.00007385,-0.00008895,0.00008081|||@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 10 minutes 37.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:50:38 2017.