Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4584. 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-Dec-2017 ****************************************** %chk=H:\Y3\TS\Exercise 2\Porducts\exo\exo_productIRC_B3LYP.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 -0.793 -1.30237 -0.02952 H -0.81854 -2.40916 -0.0406 C -2.0213 -0.67102 -0.65897 H -2.80165 -1.30833 -1.04282 C -2.0213 0.67102 -0.65897 H -2.80165 1.30833 -1.04282 C -0.793 1.30237 -0.02952 H -0.81854 2.40916 -0.0406 C -0.6934 -0.77208 1.42428 H -1.53999 -1.15926 2.01699 H 0.22536 -1.1668 1.89398 C -0.6934 0.77208 1.42428 H -1.53999 1.15927 2.01699 H 0.22536 1.1668 1.89398 C 2.29448 0. 0.33639 C 0.41763 -0.77874 -0.85071 C 0.41763 0.77874 -0.85071 H 3.34953 0. 0.02688 H 0.4557 -1.23102 -1.86019 H 0.4557 1.23102 -1.86019 H 2.11875 0. 1.42141 O 1.67524 1.15774 -0.2514 O 1.67524 -1.15774 -0.25139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 estimate D2E/DX2 ! ! R2 R(1,3) 1.5177 estimate D2E/DX2 ! ! R3 R(1,9) 1.5507 estimate D2E/DX2 ! ! R4 R(1,16) 1.5538 estimate D2E/DX2 ! ! R5 R(3,4) 1.0782 estimate D2E/DX2 ! ! R6 R(3,5) 1.342 estimate D2E/DX2 ! ! R7 R(5,6) 1.0782 estimate D2E/DX2 ! ! R8 R(5,7) 1.5177 estimate D2E/DX2 ! ! R9 R(7,8) 1.1071 estimate D2E/DX2 ! ! R10 R(7,12) 1.5507 estimate D2E/DX2 ! ! R11 R(7,17) 1.5538 estimate D2E/DX2 ! ! R12 R(9,10) 1.1036 estimate D2E/DX2 ! ! R13 R(9,11) 1.1048 estimate D2E/DX2 ! ! R14 R(9,12) 1.5442 estimate D2E/DX2 ! ! R15 R(12,13) 1.1036 estimate D2E/DX2 ! ! R16 R(12,14) 1.1048 estimate D2E/DX2 ! ! R17 R(15,18) 1.0995 estimate D2E/DX2 ! ! R18 R(15,21) 1.0992 estimate D2E/DX2 ! ! R19 R(15,22) 1.4385 estimate D2E/DX2 ! ! R20 R(15,23) 1.4385 estimate D2E/DX2 ! ! R21 R(16,17) 1.5575 estimate D2E/DX2 ! ! R22 R(16,19) 1.1068 estimate D2E/DX2 ! ! R23 R(16,23) 1.4437 estimate D2E/DX2 ! ! R24 R(17,20) 1.1068 estimate D2E/DX2 ! ! R25 R(17,22) 1.4437 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.1432 estimate D2E/DX2 ! ! A2 A(2,1,9) 110.654 estimate D2E/DX2 ! ! A3 A(2,1,16) 110.4623 estimate D2E/DX2 ! ! A4 A(3,1,9) 107.3695 estimate D2E/DX2 ! ! A5 A(3,1,16) 105.7354 estimate D2E/DX2 ! ! A6 A(9,1,16) 109.2812 estimate D2E/DX2 ! ! A7 A(1,3,4) 119.177 estimate D2E/DX2 ! ! A8 A(1,3,5) 114.5811 estimate D2E/DX2 ! ! A9 A(4,3,5) 126.2354 estimate D2E/DX2 ! ! A10 A(3,5,6) 126.2354 estimate D2E/DX2 ! ! A11 A(3,5,7) 114.5811 estimate D2E/DX2 ! ! A12 A(6,5,7) 119.1769 estimate D2E/DX2 ! ! A13 A(5,7,8) 113.1432 estimate D2E/DX2 ! ! A14 A(5,7,12) 107.3695 estimate D2E/DX2 ! ! A15 A(5,7,17) 105.7354 estimate D2E/DX2 ! ! A16 A(8,7,12) 110.654 estimate D2E/DX2 ! ! A17 A(8,7,17) 110.4622 estimate D2E/DX2 ! ! A18 A(12,7,17) 109.2811 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.5279 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.2576 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.9969 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.515 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.5387 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.9334 estimate D2E/DX2 ! ! A25 A(7,12,9) 109.997 estimate D2E/DX2 ! ! A26 A(7,12,13) 109.5279 estimate D2E/DX2 ! ! A27 A(7,12,14) 109.2577 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.5387 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.9333 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.5149 estimate D2E/DX2 ! ! A31 A(18,15,21) 115.5493 estimate D2E/DX2 ! ! A32 A(18,15,22) 107.3403 estimate D2E/DX2 ! ! A33 A(18,15,23) 107.3404 estimate D2E/DX2 ! ! A34 A(21,15,22) 109.5436 estimate D2E/DX2 ! ! A35 A(21,15,23) 109.5437 estimate D2E/DX2 ! ! A36 A(22,15,23) 107.1856 estimate D2E/DX2 ! ! A37 A(1,16,17) 109.6949 estimate D2E/DX2 ! ! A38 A(1,16,19) 111.7848 estimate D2E/DX2 ! ! A39 A(1,16,23) 111.7676 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.119 estimate D2E/DX2 ! ! A41 A(17,16,23) 105.2192 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.9676 estimate D2E/DX2 ! ! A43 A(7,17,16) 109.6948 estimate D2E/DX2 ! ! A44 A(7,17,20) 111.7848 estimate D2E/DX2 ! ! A45 A(7,17,22) 111.7676 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.119 estimate D2E/DX2 ! ! A47 A(16,17,22) 105.2192 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.9676 estimate D2E/DX2 ! ! A49 A(15,22,17) 109.4702 estimate D2E/DX2 ! ! A50 A(15,23,16) 109.4702 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.7677 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.8993 estimate D2E/DX2 ! ! D3 D(9,1,3,4) -121.6182 estimate D2E/DX2 ! ! D4 D(9,1,3,5) 57.5134 estimate D2E/DX2 ! ! D5 D(16,1,3,4) 121.793 estimate D2E/DX2 ! ! D6 D(16,1,3,5) -59.0754 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -56.9507 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 59.3704 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -178.6325 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 66.9672 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -176.7118 estimate D2E/DX2 ! ! D12 D(3,1,9,12) -54.7147 estimate D2E/DX2 ! ! D13 D(16,1,9,10) -178.7989 estimate D2E/DX2 ! ! D14 D(16,1,9,11) -62.4778 estimate D2E/DX2 ! ! D15 D(16,1,9,12) 59.5193 estimate D2E/DX2 ! ! D16 D(2,1,16,17) 178.7016 estimate D2E/DX2 ! ! D17 D(2,1,16,19) 51.0787 estimate D2E/DX2 ! ! D18 D(2,1,16,23) -64.9923 estimate D2E/DX2 ! ! D19 D(3,1,16,17) 55.9523 estimate D2E/DX2 ! ! D20 D(3,1,16,19) -71.6707 estimate D2E/DX2 ! ! D21 D(3,1,16,23) 172.2583 estimate D2E/DX2 ! ! D22 D(9,1,16,17) -59.3347 estimate D2E/DX2 ! ! D23 D(9,1,16,19) 173.0424 estimate D2E/DX2 ! ! D24 D(9,1,16,23) 56.9714 estimate D2E/DX2 ! ! D25 D(1,3,5,6) -179.06 estimate D2E/DX2 ! ! D26 D(1,3,5,7) 0.0 estimate D2E/DX2 ! ! D27 D(4,3,5,6) 0.0 estimate D2E/DX2 ! ! D28 D(4,3,5,7) 179.06 estimate D2E/DX2 ! ! D29 D(3,5,7,8) -179.8993 estimate D2E/DX2 ! ! D30 D(3,5,7,12) -57.5134 estimate D2E/DX2 ! ! D31 D(3,5,7,17) 59.0753 estimate D2E/DX2 ! ! D32 D(6,5,7,8) -0.7677 estimate D2E/DX2 ! ! D33 D(6,5,7,12) 121.6182 estimate D2E/DX2 ! ! D34 D(6,5,7,17) -121.7931 estimate D2E/DX2 ! ! D35 D(5,7,12,9) 54.7146 estimate D2E/DX2 ! ! D36 D(5,7,12,13) -66.9672 estimate D2E/DX2 ! ! D37 D(5,7,12,14) 176.7117 estimate D2E/DX2 ! ! D38 D(8,7,12,9) 178.6325 estimate D2E/DX2 ! ! D39 D(8,7,12,13) 56.9507 estimate D2E/DX2 ! ! D40 D(8,7,12,14) -59.3703 estimate D2E/DX2 ! ! D41 D(17,7,12,9) -59.5193 estimate D2E/DX2 ! ! D42 D(17,7,12,13) 178.7989 estimate D2E/DX2 ! ! D43 D(17,7,12,14) 62.4778 estimate D2E/DX2 ! ! D44 D(5,7,17,16) -55.9522 estimate D2E/DX2 ! ! D45 D(5,7,17,20) 71.6707 estimate D2E/DX2 ! ! D46 D(5,7,17,22) -172.2583 estimate D2E/DX2 ! ! D47 D(8,7,17,16) -178.7015 estimate D2E/DX2 ! ! D48 D(8,7,17,20) -51.0786 estimate D2E/DX2 ! ! D49 D(8,7,17,22) 64.9924 estimate D2E/DX2 ! ! D50 D(12,7,17,16) 59.3347 estimate D2E/DX2 ! ! D51 D(12,7,17,20) -173.0423 estimate D2E/DX2 ! ! D52 D(12,7,17,22) -56.9713 estimate D2E/DX2 ! ! D53 D(1,9,12,7) 0.0 estimate D2E/DX2 ! ! D54 D(1,9,12,13) 121.0776 estimate D2E/DX2 ! ! D55 D(1,9,12,14) -120.9965 estimate D2E/DX2 ! ! D56 D(10,9,12,7) -121.0775 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 0.0 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 117.9259 estimate D2E/DX2 ! ! D59 D(11,9,12,7) 120.9965 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -117.9259 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -0.0001 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 133.5139 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -100.3091 estimate D2E/DX2 ! ! D64 D(23,15,22,17) 18.4646 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -133.5139 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 100.309 estimate D2E/DX2 ! ! D67 D(22,15,23,16) -18.4647 estimate D2E/DX2 ! ! D68 D(1,16,17,7) 0.0 estimate D2E/DX2 ! ! D69 D(1,16,17,20) -126.3094 estimate D2E/DX2 ! ! D70 D(1,16,17,22) 120.3699 estimate D2E/DX2 ! ! D71 D(19,16,17,7) 126.3094 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0 estimate D2E/DX2 ! ! D73 D(19,16,17,22) -113.3206 estimate D2E/DX2 ! ! D74 D(23,16,17,7) -120.37 estimate D2E/DX2 ! ! D75 D(23,16,17,20) 113.3206 estimate D2E/DX2 ! ! D76 D(23,16,17,22) 0.0 estimate D2E/DX2 ! ! D77 D(1,16,23,15) -107.7597 estimate D2E/DX2 ! ! D78 D(17,16,23,15) 11.2338 estimate D2E/DX2 ! ! D79 D(19,16,23,15) 131.5024 estimate D2E/DX2 ! ! D80 D(7,17,22,15) 107.7598 estimate D2E/DX2 ! ! D81 D(16,17,22,15) -11.2337 estimate D2E/DX2 ! ! D82 D(20,17,22,15) -131.5024 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 -0.792995 -1.302371 -0.029521 2 1 0 -0.818535 -2.409157 -0.040597 3 6 0 -2.021305 -0.671019 -0.658966 4 1 0 -2.801652 -1.308331 -1.042821 5 6 0 -2.021305 0.671017 -0.658967 6 1 0 -2.801652 1.308329 -1.042823 7 6 0 -0.792996 1.302371 -0.029523 8 1 0 -0.818536 2.409156 -0.040602 9 6 0 -0.693402 -0.772077 1.424282 10 1 0 -1.539992 -1.159264 2.016994 11 1 0 0.225364 -1.166797 1.893984 12 6 0 -0.693402 0.772079 1.424280 13 1 0 -1.539992 1.159267 2.016992 14 1 0 0.225364 1.166800 1.893982 15 6 0 2.294483 0.000000 0.336388 16 6 0 0.417634 -0.778738 -0.850712 17 6 0 0.417634 0.778737 -0.850713 18 1 0 3.349530 0.000001 0.026883 19 1 0 0.455703 -1.231022 -1.860189 20 1 0 0.455703 1.231020 -1.860190 21 1 0 2.118749 0.000001 1.421409 22 8 0 1.675242 1.157739 -0.251395 23 8 0 1.675243 -1.157739 -0.251394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107136 0.000000 3 C 1.517746 2.202308 0.000000 4 H 2.249781 2.479723 1.078171 0.000000 5 C 2.408154 3.364002 1.342036 2.161968 0.000000 6 H 3.446337 4.330925 2.161968 2.616660 1.078171 7 C 2.604742 3.711632 2.408155 3.446337 1.517745 8 H 3.711631 4.818313 3.364001 4.330924 2.202307 9 C 1.550701 2.200354 2.472541 3.289207 2.861079 10 H 2.183279 2.513248 2.762392 3.313076 3.277554 11 H 2.180667 2.525032 3.436695 4.219915 3.865571 12 C 2.535113 3.504538 2.861079 3.854791 2.472541 13 H 3.287230 4.181844 3.277554 4.128351 2.762392 14 H 3.291462 4.197593 3.865572 4.890185 3.436695 15 C 3.370843 3.954369 4.479623 5.439167 4.479623 16 C 1.553760 2.200606 2.448835 3.268207 2.843761 17 C 2.543814 3.513840 2.843762 3.841427 2.448835 18 H 4.342795 4.814703 5.455871 6.379110 5.455870 19 H 2.217134 2.514478 2.809290 3.359230 3.346081 20 H 3.365808 4.264445 3.346081 4.210316 2.809290 21 H 3.504229 4.070521 4.681696 5.656369 4.681696 22 O 3.491928 4.357305 4.144265 5.172082 3.750663 23 O 2.482407 2.798108 3.750664 4.548805 4.144265 6 7 8 9 10 6 H 0.000000 7 C 2.249780 0.000000 8 H 2.479721 1.107135 0.000000 9 C 3.854791 2.535114 3.504538 0.000000 10 H 4.128351 3.287230 4.181844 1.103601 0.000000 11 H 4.890185 3.291463 4.197593 1.104787 1.769653 12 C 3.289206 1.550700 2.200354 1.544156 2.190459 13 H 3.313076 2.183279 2.513248 2.190459 2.318531 14 H 4.219915 2.180667 2.525033 2.196359 2.922702 15 C 5.439167 3.370844 3.954370 3.272166 4.344137 16 C 3.841427 2.543814 3.513839 2.531806 3.492970 17 C 3.268207 1.553760 2.200605 2.969011 3.976417 18 H 6.379109 4.342795 4.814702 4.346738 5.404800 19 H 4.210315 3.365809 4.264443 3.509818 4.361249 20 H 3.359230 2.217134 2.514476 4.015046 4.972807 21 H 5.656369 3.504230 4.070522 2.916214 3.883942 22 O 4.548804 2.482407 2.798108 3.484617 4.566379 23 O 5.172083 3.491930 4.357305 2.926962 3.934885 11 12 13 14 15 11 H 0.000000 12 C 2.196359 0.000000 13 H 2.922702 1.103602 0.000000 14 H 2.333597 1.104788 1.769653 0.000000 15 C 2.840559 3.272166 4.344137 2.840559 0.000000 16 C 2.778653 2.969010 3.976417 3.369782 2.353338 17 C 3.369782 2.531805 3.492969 2.778653 2.353339 18 H 3.822028 4.346737 5.404799 3.822027 1.099508 19 H 3.761781 4.015046 4.972807 4.460539 3.117928 20 H 4.460539 3.509817 4.361248 3.761780 3.117928 21 H 2.273687 2.916214 3.883942 2.273687 1.099160 22 O 3.479693 2.926960 3.934884 2.589377 1.438509 23 O 2.589378 3.484618 4.566380 3.479694 1.438508 16 17 18 19 20 16 C 0.000000 17 C 1.557475 0.000000 18 H 3.157946 3.157945 0.000000 19 H 1.106822 2.249360 3.667519 0.000000 20 H 2.249360 1.106821 3.667518 2.462042 0.000000 21 H 2.943257 2.943257 1.859980 3.879436 3.879436 22 O 2.385519 1.443746 2.054516 3.127567 2.020116 23 O 1.443747 2.385519 2.054516 2.020116 3.127566 21 22 23 21 H 0.000000 22 O 2.082145 0.000000 23 O 2.082145 2.315478 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 0.792995 1.302371 -0.029521 2 1 0 0.818535 2.409157 -0.040597 3 6 0 2.021305 0.671019 -0.658966 4 1 0 2.801652 1.308331 -1.042821 5 6 0 2.021305 -0.671017 -0.658967 6 1 0 2.801652 -1.308329 -1.042823 7 6 0 0.792996 -1.302371 -0.029523 8 1 0 0.818536 -2.409156 -0.040602 9 6 0 0.693402 0.772077 1.424282 10 1 0 1.539992 1.159264 2.016994 11 1 0 -0.225364 1.166797 1.893984 12 6 0 0.693402 -0.772079 1.424280 13 1 0 1.539992 -1.159267 2.016992 14 1 0 -0.225364 -1.166800 1.893982 15 6 0 -2.294483 0.000000 0.336388 16 6 0 -0.417634 0.778738 -0.850712 17 6 0 -0.417634 -0.778737 -0.850713 18 1 0 -3.349530 -0.000001 0.026883 19 1 0 -0.455703 1.231022 -1.860189 20 1 0 -0.455703 -1.231020 -1.860190 21 1 0 -2.118749 -0.000001 1.421409 22 8 0 -1.675242 -1.157739 -0.251395 23 8 0 -1.675243 1.157739 -0.251394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949082 1.1849609 1.0822296 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.498543630870 2.461124428647 -0.055786559078 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 1.498543630870 2.461124428647 -0.055786559078 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 1.498543630870 2.461124428647 -0.055786559078 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.498543630870 2.461124428647 -0.055786559078 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.546807258118 4.552646855856 -0.076717165726 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.546807258118 4.552646855856 -0.076717165726 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.819713124712 1.268042030989 -1.245265224792 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 3.819713124712 1.268042030989 -1.245265224792 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 3.819713124712 1.268042030989 -1.245265224792 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.819713124712 1.268042030989 -1.245265224792 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 5.294355255891 2.472387156811 -1.970646049531 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 5.294355255891 2.472387156811 -1.970646049531 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 3.819713098262 -1.268038469484 -1.245267114518 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 3.819713098262 -1.268038469484 -1.245267114518 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 3.819713098262 -1.268038469484 -1.245267114518 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 3.819713098262 -1.268038469484 -1.245267114518 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 5.294355204320 -2.472383626066 -1.970649828983 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 5.294355204320 -2.472383626066 -1.970649828983 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 1.498545469260 -2.461124598178 -0.055790338530 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 1.498545469260 -2.461124598178 -0.055790338530 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 1.498545469260 -2.461124598178 -0.055790338530 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 1.498545469260 -2.461124598178 -0.055790338530 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.546809052881 -4.552645136667 -0.076726614357 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 1.546809052881 -4.552645136667 -0.076726614357 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.310340125666 1.459014000698 2.691502962090 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.310340125666 1.459014000698 2.691502962090 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.310340125666 1.459014000698 2.691502962090 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.310340125666 1.459014000698 2.691502962090 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 2.910163380137 2.190691376226 3.811566317764 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 2.910163380137 2.190691376226 3.811566317764 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -0.425875986761 2.204926717978 3.579111106158 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 -0.425875986761 2.204926717978 3.579111106158 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.310340095233 -1.459017945755 2.691499182637 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 C12 Shell 34 SP 3 bf 89 - 92 1.310340095233 -1.459017945755 2.691499182637 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 C12 Shell 35 SP 1 bf 93 - 96 1.310340095233 -1.459017945755 2.691499182637 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.310340095233 -1.459017945755 2.691499182637 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.910163334441 -2.190697244380 3.811562538312 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.910163334441 -2.190697244380 3.811562538312 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.425876032753 -2.204932516546 3.579107326706 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.425876032753 -2.204932516546 3.579107326706 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.335944256107 -0.000000023915 0.635681240480 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 -4.335944256107 -0.000000023915 0.635681240480 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 -4.335944256107 -0.000000023915 0.635681240480 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.335944256107 -0.000000023915 0.635681240480 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.789213637979 1.471601488366 -1.607612651869 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.789213637979 1.471601488366 -1.607612651869 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.789213637979 1.471601488366 -1.607612651869 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.789213637979 1.471601488366 -1.607612651869 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.789213668675 -1.471599720450 -1.607614541595 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -0.789213668675 -1.471599720450 -1.607614541595 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -0.789213668675 -1.471599720450 -1.607614541595 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.789213668675 -1.471599720450 -1.607614541595 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.329694143430 -0.000001892847 0.050801553721 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.329694143430 -0.000001892847 0.050801553721 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.861153613218 2.326294383402 -3.515247719316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.861153613218 2.326294383402 -3.515247719316 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.861153661742 -2.326290724260 -3.515249609042 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.861153661742 -2.326290724260 -3.515249609042 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.003855123871 -0.000001917104 2.686073778910 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.003855123871 -0.000001917104 2.686073778910 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.165748378671 -2.187809679480 -0.475067655086 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.165748378671 -2.187809679480 -0.475067655086 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.165748378671 -2.187809679480 -0.475067655086 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.165748378671 -2.187809679480 -0.475067655086 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.165750222762 2.187809607242 -0.475065765360 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 -3.165750222762 2.187809607242 -0.475065765360 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 -3.165750222762 2.187809607242 -0.475065765360 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.165750222762 2.187809607242 -0.475065765360 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 675.1504152948 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) = -500.580171474 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -19.14763 -10.27742 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19395 -10.19393 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06645 -0.98008 -0.86155 -0.74917 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63807 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50804 -0.49502 -0.47927 Alpha occ. eigenvalues -- -0.44840 -0.43074 -0.42883 -0.40658 -0.40356 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35265 -0.32934 Alpha occ. eigenvalues -- -0.32199 -0.30265 -0.30192 -0.26083 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09617 0.10964 0.12301 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14129 0.15495 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19828 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21294 0.22476 0.22575 0.24148 0.24397 Alpha virt. eigenvalues -- 0.25304 0.27978 0.31427 0.34448 0.39524 Alpha virt. eigenvalues -- 0.42258 0.48624 0.49999 0.51478 0.53132 Alpha virt. eigenvalues -- 0.54811 0.55662 0.56265 0.59283 0.59885 Alpha virt. eigenvalues -- 0.60435 0.62275 0.63955 0.64069 0.66157 Alpha virt. eigenvalues -- 0.67635 0.67882 0.71029 0.71287 0.76818 Alpha virt. eigenvalues -- 0.79122 0.80528 0.80981 0.82923 0.83011 Alpha virt. eigenvalues -- 0.83961 0.84421 0.85291 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87999 0.89806 0.91348 0.91364 0.93357 Alpha virt. eigenvalues -- 0.93759 0.94216 0.96162 1.03121 1.03662 Alpha virt. eigenvalues -- 1.07406 1.10333 1.11336 1.16168 1.17373 Alpha virt. eigenvalues -- 1.20413 1.22199 1.25961 1.30555 1.33185 Alpha virt. eigenvalues -- 1.37715 1.39371 1.49003 1.49427 1.53749 Alpha virt. eigenvalues -- 1.58190 1.58969 1.63599 1.64060 1.67748 Alpha virt. eigenvalues -- 1.69806 1.71823 1.73121 1.76150 1.77609 Alpha virt. eigenvalues -- 1.79277 1.82335 1.82693 1.86583 1.89716 Alpha virt. eigenvalues -- 1.92389 1.93223 1.96652 1.99089 2.00906 Alpha virt. eigenvalues -- 2.02538 2.04852 2.05060 2.07266 2.10164 Alpha virt. eigenvalues -- 2.11854 2.12480 2.18822 2.19886 2.20278 Alpha virt. eigenvalues -- 2.23604 2.25161 2.30641 2.35091 2.37166 Alpha virt. eigenvalues -- 2.38500 2.40628 2.42827 2.43781 2.44723 Alpha virt. eigenvalues -- 2.47305 2.53461 2.57489 2.60879 2.66171 Alpha virt. eigenvalues -- 2.66694 2.69714 2.69735 2.73107 2.77436 Alpha virt. eigenvalues -- 2.78663 2.82348 2.87194 2.89518 2.91332 Alpha virt. eigenvalues -- 2.99837 3.15198 3.99748 4.17102 4.18461 Alpha virt. eigenvalues -- 4.26441 4.28145 4.41681 4.42835 4.55718 Alpha virt. eigenvalues -- 4.56501 4.70947 5.02851 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14763 -10.27742 -10.24073 -10.24055 1 1 C 1S 0.00001 0.00001 0.00006 0.00129 -0.00122 2 2S 0.00002 0.00004 0.00022 -0.00023 0.00062 3 2PX -0.00003 -0.00005 0.00000 0.00007 0.00024 4 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00006 5 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 6 3S 0.00050 0.00013 -0.00141 0.00331 -0.00736 7 3PX 0.00018 0.00028 0.00033 -0.00180 0.00265 8 3PY -0.00021 -0.00004 0.00080 -0.00065 0.00253 9 3PZ 0.00000 -0.00026 -0.00060 -0.00052 0.00021 10 4XX 0.00002 -0.00001 0.00002 -0.00022 0.00013 11 4YY 0.00003 0.00002 0.00004 -0.00013 0.00024 12 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00027 13 4XY -0.00002 -0.00003 -0.00003 0.00001 -0.00006 14 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00007 15 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 16 2 H 1S 0.00001 0.00001 0.00001 -0.00014 0.00010 17 2S 0.00004 0.00002 -0.00023 0.00015 -0.00026 18 3 C 1S 0.00002 0.00002 -0.00002 -0.00009 0.00008 19 2S 0.00011 0.00009 -0.00008 -0.00022 0.00019 20 2PX -0.00003 -0.00002 0.00001 0.00007 -0.00009 21 2PY 0.00001 -0.00001 0.00005 0.00001 0.00004 22 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 23 3S -0.00104 -0.00046 0.00017 0.00057 0.00049 24 3PX 0.00059 0.00024 -0.00030 -0.00022 -0.00003 25 3PY 0.00029 -0.00007 -0.00027 0.00010 -0.00075 26 3PZ -0.00019 -0.00004 0.00013 0.00006 0.00001 27 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 28 4YY 0.00003 0.00002 -0.00002 -0.00005 0.00014 29 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00011 30 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 31 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 32 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 33 4 H 1S -0.00002 0.00001 0.00003 0.00001 0.00002 34 2S -0.00017 -0.00004 0.00016 -0.00001 0.00013 35 5 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 36 2S -0.00011 0.00009 -0.00008 -0.00022 -0.00019 37 2PX 0.00003 -0.00002 0.00001 0.00007 0.00009 38 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 39 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00011 40 3S 0.00103 -0.00049 0.00017 0.00057 -0.00049 41 3PX -0.00059 0.00026 -0.00030 -0.00022 0.00003 42 3PY 0.00029 0.00006 0.00027 -0.00010 -0.00075 43 3PZ 0.00019 -0.00005 0.00013 0.00006 -0.00001 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 45 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 46 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00011 47 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 48 4XZ -0.00001 0.00000 -0.00002 0.00005 0.00007 49 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 50 6 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 51 2S 0.00017 -0.00004 0.00016 -0.00001 -0.00013 52 7 C 1S -0.00001 0.00001 0.00006 0.00129 0.00123 53 2S -0.00002 0.00004 0.00022 -0.00023 -0.00062 54 2PX 0.00003 -0.00005 0.00000 0.00007 -0.00024 55 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 56 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 57 3S -0.00049 0.00014 -0.00141 0.00331 0.00736 58 3PX -0.00017 0.00028 0.00033 -0.00179 -0.00265 59 3PY -0.00021 0.00005 -0.00080 0.00065 0.00253 60 3PZ -0.00001 -0.00026 -0.00060 -0.00052 -0.00021 61 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 62 4YY -0.00003 0.00002 0.00004 -0.00012 -0.00024 63 4ZZ -0.00001 0.00001 0.00004 -0.00023 -0.00027 64 4XY -0.00002 0.00003 0.00003 -0.00001 -0.00006 65 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00007 66 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 67 8 H 1S -0.00001 0.00001 0.00001 -0.00014 -0.00010 68 2S -0.00004 0.00002 -0.00023 0.00015 0.00026 69 9 C 1S 0.00001 -0.00001 -0.00006 -0.00010 0.00017 70 2S 0.00002 -0.00007 -0.00014 -0.00021 0.00045 71 2PX -0.00005 -0.00001 0.00011 0.00012 -0.00014 72 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 73 2PZ -0.00004 -0.00002 0.00000 0.00015 -0.00027 74 3S -0.00018 0.00038 0.00111 0.00006 -0.00066 75 3PX 0.00021 -0.00008 -0.00034 -0.00053 0.00153 76 3PY 0.00012 0.00003 0.00011 -0.00016 0.00105 77 3PZ 0.00025 -0.00005 -0.00055 -0.00021 0.00027 78 4XX 0.00004 -0.00002 -0.00009 -0.00006 0.00011 79 4YY 0.00002 -0.00002 -0.00007 -0.00010 0.00014 80 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 81 4XY -0.00001 0.00000 -0.00005 0.00002 -0.00009 82 4XZ 0.00003 0.00002 -0.00002 0.00005 -0.00006 83 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 84 10 H 1S -0.00003 -0.00002 0.00000 0.00003 -0.00008 85 2S -0.00015 -0.00001 0.00018 0.00047 -0.00094 86 11 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00017 87 2S -0.00010 -0.00018 -0.00021 -0.00038 0.00045 88 12 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 89 2S -0.00002 -0.00007 -0.00014 -0.00021 -0.00045 90 2PX 0.00005 -0.00001 0.00011 0.00012 0.00014 91 2PY 0.00000 -0.00003 -0.00005 -0.00005 0.00005 92 2PZ 0.00004 -0.00002 0.00000 0.00015 0.00027 93 3S 0.00019 0.00038 0.00111 0.00006 0.00066 94 3PX -0.00021 -0.00007 -0.00034 -0.00053 -0.00153 95 3PY 0.00012 -0.00003 -0.00011 0.00016 0.00105 96 3PZ -0.00025 -0.00004 -0.00055 -0.00021 -0.00027 97 4XX -0.00004 -0.00002 -0.00009 -0.00006 -0.00011 98 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 99 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 100 4XY -0.00001 0.00000 0.00005 -0.00002 -0.00009 101 4XZ -0.00003 0.00002 -0.00002 0.00005 0.00006 102 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 103 13 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00008 104 2S 0.00015 -0.00001 0.00018 0.00047 0.00094 105 14 H 1S -0.00008 0.00003 -0.00009 -0.00002 -0.00017 106 2S 0.00010 -0.00018 -0.00021 -0.00038 -0.00045 107 15 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 108 2S 0.00000 0.00033 0.04860 -0.00066 0.00000 109 2PX 0.00000 0.00017 0.00073 -0.00005 0.00000 110 2PY 0.00041 -0.00001 0.00000 0.00000 0.00017 111 2PZ 0.00000 -0.00020 -0.00049 -0.00005 0.00000 112 3S -0.00004 -0.00294 -0.01443 0.00259 0.00000 113 3PX -0.00001 -0.00055 -0.00109 0.00150 0.00000 114 3PY -0.00111 0.00002 0.00000 0.00000 -0.00002 115 3PZ 0.00001 0.00067 0.00011 -0.00037 0.00000 116 4XX 0.00000 0.00012 -0.00869 0.00004 0.00000 117 4YY 0.00001 0.00042 -0.00875 -0.00006 0.00000 118 4ZZ 0.00000 0.00012 -0.00872 -0.00012 0.00000 119 4XY 0.00015 0.00000 0.00000 0.00000 0.00002 120 4XZ 0.00000 -0.00010 0.00002 -0.00020 0.00000 121 4YZ -0.00017 0.00000 0.00000 0.00000 0.00003 122 16 C 1S 0.00001 0.00000 -0.00018 0.70245 -0.70239 123 2S 0.00009 0.00015 -0.00041 0.03504 -0.03653 124 2PX -0.00024 -0.00019 0.00003 -0.00036 0.00026 125 2PY 0.00009 0.00009 0.00015 -0.00010 -0.00002 126 2PZ 0.00010 0.00008 -0.00002 0.00042 -0.00053 127 3S -0.00165 -0.00119 0.00131 -0.01059 0.02666 128 3PX 0.00123 0.00062 -0.00064 -0.00027 0.00017 129 3PY -0.00025 -0.00036 -0.00045 -0.00072 -0.00519 130 3PZ -0.00047 -0.00015 0.00087 -0.00158 0.00539 131 4XX 0.00019 0.00013 0.00007 -0.00615 0.00588 132 4YY 0.00010 0.00002 -0.00008 -0.00640 0.00576 133 4ZZ 0.00005 0.00004 -0.00006 -0.00607 0.00566 134 4XY -0.00006 -0.00007 0.00003 -0.00005 -0.00001 135 4XZ -0.00008 -0.00006 -0.00013 -0.00005 0.00002 136 4YZ 0.00003 0.00005 -0.00002 -0.00012 -0.00002 137 17 C 1S -0.00001 0.00000 -0.00018 0.70201 0.70283 138 2S -0.00008 0.00015 -0.00041 0.03501 0.03655 139 2PX 0.00023 -0.00019 0.00003 -0.00036 -0.00026 140 2PY 0.00009 -0.00009 -0.00015 0.00010 -0.00002 141 2PZ -0.00010 0.00008 -0.00002 0.00042 0.00053 142 3S 0.00162 -0.00124 0.00131 -0.01057 -0.02667 143 3PX -0.00121 0.00066 -0.00064 -0.00027 -0.00017 144 3PY -0.00024 0.00037 0.00045 0.00072 -0.00519 145 3PZ 0.00046 -0.00017 0.00087 -0.00158 -0.00539 146 4XX -0.00019 0.00014 0.00007 -0.00615 -0.00588 147 4YY -0.00009 0.00002 -0.00008 -0.00640 -0.00577 148 4ZZ -0.00005 0.00004 -0.00006 -0.00607 -0.00566 149 4XY -0.00006 0.00007 -0.00003 0.00005 -0.00001 150 4XZ 0.00007 -0.00007 -0.00013 -0.00005 -0.00002 151 4YZ 0.00003 -0.00005 0.00002 0.00012 -0.00002 152 18 H 1S 0.00000 0.00018 -0.00019 -0.00002 0.00000 153 2S 0.00000 0.00011 0.00235 0.00025 0.00000 154 19 H 1S 0.00008 0.00008 0.00004 -0.00019 -0.00010 155 2S 0.00000 0.00008 0.00021 0.00147 -0.00075 156 20 H 1S -0.00008 0.00008 0.00004 -0.00019 0.00010 157 2S 0.00000 0.00008 0.00021 0.00147 0.00075 158 21 H 1S 0.00000 0.00013 -0.00005 -0.00017 0.00000 159 2S 0.00000 0.00008 0.00298 -0.00034 0.00000 160 22 O 1S -0.69170 0.71206 -0.00010 -0.00007 -0.00019 161 2S -0.01788 0.01848 -0.00013 -0.00015 -0.00071 162 2PX -0.00022 0.00022 0.00009 -0.00008 -0.00006 163 2PY -0.00057 0.00056 -0.00002 0.00000 -0.00002 164 2PZ -0.00003 0.00005 -0.00006 0.00005 0.00000 165 3S -0.00917 0.00935 0.00191 0.00141 0.00587 166 3PX -0.00034 0.00020 -0.00062 0.00065 0.00168 167 3PY -0.00021 0.00038 0.00000 -0.00030 0.00068 168 3PZ 0.00008 -0.00007 0.00039 -0.00031 -0.00015 169 4XX 0.00575 -0.00589 -0.00024 -0.00037 -0.00052 170 4YY 0.00574 -0.00597 -0.00052 -0.00006 -0.00050 171 4ZZ 0.00573 -0.00588 -0.00009 -0.00021 -0.00047 172 4XY -0.00001 0.00000 0.00016 -0.00007 -0.00007 173 4XZ -0.00001 0.00005 0.00016 0.00021 0.00027 174 4YZ 0.00002 -0.00002 -0.00021 0.00002 0.00009 175 23 O 1S 0.71206 0.69170 -0.00010 -0.00007 0.00019 176 2S 0.01841 0.01795 -0.00013 -0.00015 0.00071 177 2PX 0.00022 0.00021 0.00009 -0.00008 0.00006 178 2PY -0.00058 -0.00055 0.00002 0.00000 -0.00002 179 2PZ 0.00003 0.00005 -0.00006 0.00005 0.00000 180 3S 0.00943 0.00908 0.00191 0.00142 -0.00587 181 3PX 0.00034 0.00019 -0.00062 0.00065 -0.00168 182 3PY -0.00022 -0.00038 0.00000 0.00030 0.00068 183 3PZ -0.00008 -0.00007 0.00039 -0.00031 0.00015 184 4XX -0.00592 -0.00572 -0.00024 -0.00037 0.00052 185 4YY -0.00591 -0.00580 -0.00052 -0.00006 0.00050 186 4ZZ -0.00590 -0.00571 -0.00009 -0.00021 0.00047 187 4XY -0.00001 0.00000 -0.00016 0.00007 -0.00007 188 4XZ 0.00001 0.00005 0.00016 0.00021 -0.00027 189 4YZ 0.00002 0.00002 0.00021 -0.00002 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19395 -10.19393 -10.18545 -10.18462 -10.18385 1 1 C 1S 0.70462 0.70017 -0.01006 -0.00928 -0.00680 2 2S 0.03818 0.03539 -0.00042 -0.00036 -0.00042 3 2PX -0.00001 0.00001 -0.00007 0.00013 0.00001 4 2PY -0.00086 -0.00023 0.00000 0.00001 -0.00001 5 2PZ 0.00014 -0.00001 0.00002 -0.00011 -0.00006 6 3S -0.03140 -0.01474 0.00091 0.00283 0.00223 7 3PX 0.00095 0.00039 0.00083 0.00038 -0.00010 8 3PY 0.01056 0.00136 0.00005 -0.00084 0.00020 9 3PZ -0.00027 -0.00011 -0.00042 -0.00027 0.00153 10 4XX -0.00582 -0.00626 -0.00006 -0.00008 -0.00009 11 4YY -0.00554 -0.00600 0.00013 -0.00003 0.00000 12 4ZZ -0.00572 -0.00626 0.00000 0.00000 -0.00020 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 H 1S -0.00012 -0.00001 -0.00006 -0.00002 -0.00015 17 2S -0.00044 0.00176 -0.00004 -0.00005 -0.00022 18 3 C 1S 0.00922 0.00997 0.70181 0.70221 0.00276 19 2S 0.00010 0.00030 0.03483 0.03588 -0.00017 20 2PX -0.00017 0.00002 -0.00027 -0.00037 0.00007 21 2PY -0.00007 0.00001 0.00015 -0.00027 0.00008 22 2PZ 0.00012 -0.00001 0.00012 0.00016 -0.00007 23 3S 0.01259 0.00280 -0.00695 -0.01880 0.00061 24 3PX -0.00629 -0.00128 0.00104 0.00338 -0.00052 25 3PY -0.00255 0.00039 -0.00035 0.00531 -0.00028 26 3PZ 0.00308 0.00063 -0.00048 -0.00162 0.00034 27 4XX -0.00014 -0.00022 -0.00664 -0.00634 -0.00015 28 4YY -0.00013 -0.00012 -0.00656 -0.00608 -0.00011 29 4ZZ -0.00016 -0.00022 -0.00669 -0.00644 -0.00007 30 4XY 0.00012 0.00016 0.00012 0.00003 -0.00005 31 4XZ -0.00004 0.00000 -0.00005 -0.00007 -0.00008 32 4YZ -0.00006 -0.00008 -0.00006 -0.00001 -0.00003 33 4 H 1S 0.00008 -0.00013 -0.00040 -0.00042 0.00005 34 2S 0.00161 0.00025 0.00114 0.00007 0.00024 35 5 C 1S -0.00916 0.01002 0.70182 -0.70221 0.00276 36 2S -0.00010 0.00030 0.03484 -0.03588 -0.00017 37 2PX 0.00017 0.00002 -0.00027 0.00037 0.00007 38 2PY -0.00007 -0.00001 -0.00015 -0.00027 -0.00008 39 2PZ -0.00012 -0.00001 0.00012 -0.00016 -0.00007 40 3S -0.01257 0.00287 -0.00695 0.01880 0.00061 41 3PX 0.00628 -0.00132 0.00104 -0.00338 -0.00052 42 3PY -0.00255 -0.00037 0.00035 0.00531 0.00028 43 3PZ -0.00308 0.00065 -0.00048 0.00162 0.00034 44 4XX 0.00014 -0.00022 -0.00664 0.00634 -0.00015 45 4YY 0.00013 -0.00012 -0.00656 0.00608 -0.00011 46 4ZZ 0.00016 -0.00022 -0.00669 0.00644 -0.00007 47 4XY 0.00012 -0.00016 -0.00012 0.00003 0.00005 48 4XZ 0.00004 0.00000 -0.00005 0.00007 -0.00008 49 4YZ -0.00006 0.00008 0.00006 -0.00001 0.00003 50 6 H 1S -0.00008 -0.00013 -0.00040 0.00042 0.00005 51 2S -0.00161 0.00026 0.00114 -0.00006 0.00024 52 7 C 1S -0.70070 0.70409 -0.01006 0.00928 -0.00680 53 2S -0.03798 0.03560 -0.00042 0.00036 -0.00042 54 2PX 0.00001 0.00001 -0.00007 -0.00013 0.00001 55 2PY -0.00085 0.00023 0.00000 0.00001 0.00001 56 2PZ -0.00014 -0.00001 0.00002 0.00011 -0.00006 57 3S 0.03132 -0.01491 0.00091 -0.00283 0.00223 58 3PX -0.00095 0.00039 0.00083 -0.00038 -0.00010 59 3PY 0.01055 -0.00142 -0.00005 -0.00084 -0.00020 60 3PZ 0.00027 -0.00012 -0.00042 0.00027 0.00153 61 4XX 0.00579 -0.00630 -0.00006 0.00008 -0.00009 62 4YY 0.00551 -0.00603 0.00013 0.00003 0.00000 63 4ZZ 0.00569 -0.00629 0.00000 0.00000 -0.00020 64 4XY 0.00000 0.00002 -0.00003 0.00008 -0.00001 65 4XZ 0.00001 -0.00001 0.00006 -0.00010 0.00001 66 4YZ -0.00003 -0.00001 0.00002 -0.00004 -0.00003 67 8 H 1S 0.00012 -0.00001 -0.00006 0.00002 -0.00015 68 2S 0.00045 0.00176 -0.00004 0.00005 -0.00022 69 9 C 1S 0.00671 0.00658 -0.00299 -0.00426 0.70211 70 2S -0.00011 0.00010 -0.00047 -0.00066 0.03529 71 2PX 0.00003 0.00002 -0.00014 -0.00014 -0.00003 72 2PY -0.00007 0.00003 0.00010 -0.00004 -0.00003 73 2PZ -0.00048 -0.00005 0.00010 0.00013 -0.00019 74 3S 0.01043 0.00341 0.00077 0.00194 -0.01012 75 3PX 0.00020 -0.00001 0.00066 0.00145 0.00015 76 3PY -0.00064 0.00050 -0.00021 -0.00092 -0.00095 77 3PZ -0.00414 -0.00141 -0.00072 -0.00079 0.00088 78 4XX -0.00009 -0.00019 -0.00009 -0.00006 -0.00625 79 4YY -0.00013 -0.00017 -0.00009 -0.00007 -0.00663 80 4ZZ -0.00005 -0.00026 0.00002 -0.00002 -0.00638 81 4XY -0.00003 -0.00003 0.00002 -0.00004 0.00001 82 4XZ 0.00000 0.00001 -0.00006 -0.00004 0.00001 83 4YZ 0.00013 0.00015 0.00000 0.00006 0.00008 84 10 H 1S -0.00031 -0.00010 -0.00012 -0.00026 -0.00011 85 2S -0.00013 -0.00006 -0.00008 -0.00019 0.00171 86 11 H 1S -0.00036 -0.00015 0.00002 0.00006 -0.00009 87 2S -0.00005 -0.00006 0.00054 0.00074 0.00198 88 12 C 1S -0.00667 0.00662 -0.00299 0.00426 0.70206 89 2S 0.00011 0.00010 -0.00047 0.00066 0.03528 90 2PX -0.00003 0.00002 -0.00014 0.00014 -0.00003 91 2PY -0.00007 -0.00003 -0.00010 -0.00004 0.00003 92 2PZ 0.00048 -0.00006 0.00010 -0.00013 -0.00019 93 3S -0.01041 0.00347 0.00077 -0.00194 -0.01012 94 3PX -0.00020 -0.00001 0.00066 -0.00145 0.00015 95 3PY -0.00064 -0.00049 0.00021 -0.00092 0.00095 96 3PZ 0.00414 -0.00143 -0.00072 0.00079 0.00088 97 4XX 0.00009 -0.00019 -0.00009 0.00006 -0.00625 98 4YY 0.00013 -0.00017 -0.00009 0.00007 -0.00663 99 4ZZ 0.00005 -0.00026 0.00002 0.00002 -0.00638 100 4XY -0.00003 0.00003 -0.00002 -0.00004 -0.00001 101 4XZ 0.00000 0.00001 -0.00006 0.00004 0.00001 102 4YZ 0.00013 -0.00015 0.00000 0.00006 -0.00008 103 13 H 1S 0.00031 -0.00010 -0.00012 0.00026 -0.00011 104 2S 0.00013 -0.00006 -0.00008 0.00019 0.00171 105 14 H 1S 0.00036 -0.00015 0.00002 -0.00006 -0.00009 106 2S 0.00005 -0.00006 0.00054 -0.00074 0.00198 107 15 C 1S 0.00000 0.00002 0.00000 0.00000 -0.00001 108 2S 0.00000 0.00021 -0.00007 0.00000 -0.00017 109 2PX 0.00000 0.00011 0.00000 0.00000 -0.00011 110 2PY 0.00012 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 0.00007 0.00003 0.00000 -0.00011 112 3S 0.00000 -0.00091 0.00024 0.00000 0.00152 113 3PX 0.00000 -0.00089 -0.00009 0.00000 0.00097 114 3PY -0.00032 0.00000 0.00000 0.00010 0.00000 115 3PZ 0.00000 -0.00038 -0.00004 0.00000 0.00033 116 4XX 0.00000 0.00004 -0.00002 0.00000 -0.00013 117 4YY 0.00000 0.00007 0.00002 0.00000 -0.00004 118 4ZZ 0.00000 0.00007 -0.00004 0.00000 -0.00005 119 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00003 0.00001 0.00000 -0.00005 121 4YZ 0.00002 0.00000 0.00000 -0.00002 0.00000 122 16 C 1S -0.00164 -0.00151 0.00002 0.00001 0.00002 123 2S -0.00122 -0.00043 -0.00021 -0.00018 -0.00023 124 2PX 0.00026 0.00006 -0.00008 -0.00008 -0.00005 125 2PY -0.00008 0.00009 0.00002 -0.00005 0.00012 126 2PZ 0.00007 -0.00005 0.00006 0.00005 -0.00015 127 3S 0.01487 0.00398 0.00031 0.00013 0.00069 128 3PX 0.00256 0.00086 0.00123 0.00184 -0.00007 129 3PY -0.00207 0.00044 -0.00018 -0.00042 -0.00016 130 3PZ 0.00544 0.00128 -0.00035 -0.00138 0.00087 131 4XX -0.00001 -0.00018 -0.00003 -0.00005 -0.00005 132 4YY -0.00013 -0.00015 -0.00008 -0.00009 -0.00012 133 4ZZ -0.00015 -0.00019 -0.00011 -0.00009 -0.00002 134 4XY -0.00011 -0.00013 0.00004 -0.00005 0.00001 135 4XZ -0.00006 -0.00006 0.00010 0.00006 0.00000 136 4YZ -0.00010 -0.00006 -0.00003 -0.00001 0.00004 137 17 C 1S 0.00163 -0.00152 0.00002 -0.00001 0.00002 138 2S 0.00122 -0.00044 -0.00021 0.00018 -0.00023 139 2PX -0.00026 0.00006 -0.00008 0.00008 -0.00005 140 2PY -0.00008 -0.00009 -0.00002 -0.00005 -0.00012 141 2PZ -0.00007 -0.00005 0.00006 -0.00005 -0.00015 142 3S -0.01485 0.00406 0.00031 -0.00013 0.00069 143 3PX -0.00255 0.00088 0.00123 -0.00184 -0.00007 144 3PY -0.00207 -0.00043 0.00018 -0.00042 0.00016 145 3PZ -0.00543 0.00131 -0.00035 0.00138 0.00087 146 4XX 0.00001 -0.00018 -0.00003 0.00005 -0.00005 147 4YY 0.00013 -0.00015 -0.00008 0.00009 -0.00012 148 4ZZ 0.00015 -0.00019 -0.00011 0.00009 -0.00002 149 4XY -0.00011 0.00013 -0.00004 -0.00005 -0.00001 150 4XZ 0.00006 -0.00007 0.00010 -0.00006 0.00000 151 4YZ -0.00010 0.00006 0.00003 -0.00001 -0.00004 152 18 H 1S 0.00000 -0.00005 -0.00002 0.00000 0.00003 153 2S 0.00000 -0.00038 -0.00008 0.00000 0.00033 154 19 H 1S -0.00017 -0.00009 -0.00010 -0.00021 0.00004 155 2S 0.00083 0.00006 -0.00009 -0.00030 0.00047 156 20 H 1S 0.00017 -0.00009 -0.00010 0.00021 0.00004 157 2S -0.00083 0.00007 -0.00009 0.00030 0.00047 158 21 H 1S 0.00000 0.00015 0.00004 0.00000 -0.00014 159 2S 0.00000 0.00035 -0.00012 0.00000 -0.00074 160 22 O 1S -0.00005 0.00000 -0.00006 0.00006 0.00007 161 2S -0.00028 0.00000 -0.00026 0.00029 0.00031 162 2PX 0.00003 -0.00003 -0.00004 0.00004 0.00002 163 2PY 0.00001 0.00001 -0.00001 -0.00001 0.00001 164 2PZ -0.00003 -0.00002 0.00003 -0.00003 0.00001 165 3S 0.00241 -0.00024 0.00138 -0.00179 -0.00172 166 3PX 0.00121 -0.00021 0.00045 -0.00061 -0.00033 167 3PY 0.00041 0.00000 0.00015 -0.00006 -0.00040 168 3PZ -0.00001 0.00024 -0.00025 0.00028 -0.00022 169 4XX 0.00003 -0.00002 -0.00012 0.00011 0.00017 170 4YY -0.00009 -0.00006 -0.00018 0.00020 0.00013 171 4ZZ -0.00017 0.00002 -0.00017 0.00019 0.00021 172 4XY 0.00010 -0.00003 0.00003 -0.00003 -0.00004 173 4XZ -0.00004 0.00005 -0.00003 0.00002 -0.00001 174 4YZ 0.00002 -0.00002 -0.00002 0.00001 -0.00003 175 23 O 1S 0.00005 0.00000 -0.00006 -0.00006 0.00007 176 2S 0.00028 -0.00001 -0.00026 -0.00029 0.00031 177 2PX -0.00003 -0.00003 -0.00004 -0.00004 0.00002 178 2PY 0.00001 -0.00001 0.00001 -0.00001 -0.00001 179 2PZ 0.00003 -0.00002 0.00003 0.00003 0.00001 180 3S -0.00241 -0.00023 0.00138 0.00179 -0.00172 181 3PX -0.00121 -0.00020 0.00045 0.00061 -0.00033 182 3PY 0.00041 0.00000 -0.00015 -0.00006 0.00040 183 3PZ 0.00001 0.00024 -0.00025 -0.00028 -0.00022 184 4XX -0.00003 -0.00002 -0.00012 -0.00011 0.00017 185 4YY 0.00009 -0.00006 -0.00018 -0.00020 0.00013 186 4ZZ 0.00017 0.00002 -0.00017 -0.00019 0.00021 187 4XY 0.00010 0.00003 -0.00003 -0.00003 0.00004 188 4XZ 0.00004 0.00005 -0.00003 -0.00002 -0.00001 189 4YZ 0.00002 0.00002 0.00002 0.00001 0.00003 11 12 13 14 15 O O O O O Eigenvalues -- -10.18365 -1.06645 -0.98008 -0.86155 -0.74917 1 1 C 1S 0.00687 -0.01040 0.01143 -0.09039 0.00307 2 2S 0.00017 0.01833 -0.01698 0.16375 -0.00467 3 2PX 0.00004 -0.01165 0.01394 0.00880 -0.04795 4 2PY 0.00005 -0.00524 0.00141 -0.04586 0.00352 5 2PZ -0.00020 -0.00352 0.00450 -0.00364 -0.06002 6 3S -0.00123 0.01122 -0.03617 0.14312 -0.00678 7 3PX -0.00036 0.00009 0.00899 0.00278 -0.00693 8 3PY -0.00066 -0.00267 0.01402 -0.02715 0.00347 9 3PZ -0.00159 -0.00153 -0.00246 -0.00186 -0.01606 10 4XX 0.00003 0.00221 -0.00297 -0.00195 0.00360 11 4YY 0.00003 0.00000 0.00042 0.00068 -0.00021 12 4ZZ 0.00014 -0.00004 0.00045 -0.00142 -0.00286 13 4XY 0.00001 0.00098 -0.00111 -0.00150 0.00380 14 4XZ -0.00001 0.00136 -0.00136 -0.00064 0.00500 15 4YZ -0.00003 0.00058 -0.00048 0.00069 0.00471 16 2 H 1S 0.00011 0.00301 -0.00471 0.03510 -0.00079 17 2S 0.00048 0.00227 -0.00494 0.00904 -0.00085 18 3 C 1S -0.00399 -0.00262 0.00111 -0.08436 0.02630 19 2S 0.00025 0.00686 -0.00459 0.15996 -0.04965 20 2PX -0.00011 -0.00354 0.00241 -0.04277 -0.00823 21 2PY 0.00004 -0.00101 -0.00172 -0.03741 0.01677 22 2PZ 0.00003 0.00083 -0.00045 0.02145 -0.01439 23 3S -0.00361 -0.00263 0.02068 0.09221 -0.04217 24 3PX 0.00159 0.00382 -0.01128 0.00036 -0.00030 25 3PY 0.00175 0.00042 -0.01167 -0.00038 0.00007 26 3PZ -0.00088 -0.00048 0.00254 -0.00022 -0.00377 27 4XX 0.00016 0.00028 -0.00019 0.00023 0.00250 28 4YY 0.00015 0.00029 -0.00003 0.00251 -0.00113 29 4ZZ 0.00009 0.00025 -0.00028 -0.00640 0.00114 30 4XY -0.00001 0.00005 0.00035 0.00082 -0.00035 31 4XZ 0.00009 -0.00024 0.00009 -0.00501 0.00218 32 4YZ 0.00007 0.00002 -0.00006 -0.00032 0.00065 33 4 H 1S -0.00008 0.00059 -0.00011 0.03007 -0.01395 34 2S -0.00069 -0.00128 0.00456 -0.00002 -0.00293 35 5 C 1S 0.00399 -0.00262 -0.00111 -0.08436 0.02630 36 2S -0.00025 0.00686 0.00459 0.15996 -0.04966 37 2PX 0.00011 -0.00354 -0.00241 -0.04277 -0.00823 38 2PY 0.00004 0.00101 -0.00172 0.03741 -0.01677 39 2PZ -0.00003 0.00083 0.00045 0.02145 -0.01439 40 3S 0.00361 -0.00263 -0.02068 0.09221 -0.04218 41 3PX -0.00159 0.00382 0.01128 0.00036 -0.00030 42 3PY 0.00175 -0.00042 -0.01167 0.00038 -0.00007 43 3PZ 0.00088 -0.00048 -0.00254 -0.00022 -0.00377 44 4XX -0.00016 0.00028 0.00019 0.00023 0.00250 45 4YY -0.00015 0.00029 0.00003 0.00251 -0.00113 46 4ZZ -0.00009 0.00025 0.00028 -0.00640 0.00114 47 4XY -0.00001 -0.00005 0.00035 -0.00082 0.00035 48 4XZ -0.00009 -0.00024 -0.00009 -0.00501 0.00218 49 4YZ 0.00007 -0.00002 -0.00006 0.00032 -0.00065 50 6 H 1S 0.00008 0.00059 0.00011 0.03007 -0.01395 51 2S 0.00069 -0.00128 -0.00456 -0.00002 -0.00293 52 7 C 1S -0.00687 -0.01040 -0.01143 -0.09039 0.00308 53 2S -0.00017 0.01833 0.01698 0.16375 -0.00468 54 2PX -0.00004 -0.01165 -0.01394 0.00880 -0.04795 55 2PY 0.00005 0.00524 0.00141 0.04586 -0.00352 56 2PZ 0.00020 -0.00352 -0.00450 -0.00364 -0.06002 57 3S 0.00123 0.01122 0.03617 0.14312 -0.00680 58 3PX 0.00036 0.00009 -0.00899 0.00278 -0.00693 59 3PY -0.00066 0.00267 0.01402 0.02715 -0.00347 60 3PZ 0.00159 -0.00153 0.00246 -0.00186 -0.01606 61 4XX -0.00003 0.00221 0.00297 -0.00195 0.00360 62 4YY -0.00003 0.00000 -0.00042 0.00068 -0.00021 63 4ZZ -0.00014 -0.00004 -0.00045 -0.00142 -0.00286 64 4XY 0.00001 -0.00098 -0.00111 0.00150 -0.00380 65 4XZ 0.00001 0.00136 0.00136 -0.00064 0.00500 66 4YZ -0.00003 -0.00058 -0.00048 -0.00069 -0.00471 67 8 H 1S -0.00011 0.00301 0.00471 0.03510 -0.00080 68 2S -0.00048 0.00227 0.00494 0.00904 -0.00085 69 9 C 1S -0.70229 -0.00475 0.00313 -0.06624 0.07763 70 2S -0.03598 0.00738 -0.00534 0.12380 -0.14795 71 2PX 0.00000 -0.00234 0.00247 0.00459 -0.00846 72 2PY 0.00007 -0.00022 -0.00247 -0.01845 0.03001 73 2PZ 0.00025 -0.00398 0.00301 -0.03820 -0.00748 74 3S 0.01877 0.00489 0.00420 0.08386 -0.12279 75 3PX 0.00000 -0.00207 -0.00055 0.00101 -0.00073 76 3PY -0.00291 -0.00160 0.00069 -0.00102 0.00770 77 3PZ -0.00145 -0.00257 -0.00208 0.00004 -0.00176 78 4XX 0.00601 0.00001 -0.00048 -0.00233 0.00054 79 4YY 0.00595 -0.00022 0.00049 0.00110 -0.00223 80 4ZZ 0.00610 0.00023 -0.00025 0.00226 0.00352 81 4XY 0.00001 -0.00005 0.00012 0.00001 -0.00003 82 4XZ -0.00002 0.00052 -0.00060 -0.00057 0.00074 83 4YZ 0.00003 -0.00018 0.00029 0.00012 -0.00139 84 10 H 1S -0.00022 0.00112 -0.00087 0.02887 -0.04825 85 2S -0.00184 0.00134 -0.00017 0.00090 -0.01229 86 11 H 1S -0.00024 0.00294 -0.00336 0.02744 -0.04398 87 2S -0.00194 0.00214 -0.00279 -0.00018 -0.01123 88 12 C 1S 0.70234 -0.00475 -0.00313 -0.06624 0.07763 89 2S 0.03598 0.00738 0.00534 0.12380 -0.14796 90 2PX 0.00000 -0.00234 -0.00247 0.00459 -0.00846 91 2PY 0.00007 0.00022 -0.00247 0.01845 -0.03000 92 2PZ -0.00025 -0.00398 -0.00301 -0.03820 -0.00748 93 3S -0.01877 0.00489 -0.00420 0.08386 -0.12279 94 3PX 0.00000 -0.00207 0.00055 0.00101 -0.00073 95 3PY -0.00291 0.00160 0.00069 0.00102 -0.00770 96 3PZ 0.00145 -0.00257 0.00208 0.00004 -0.00176 97 4XX -0.00601 0.00001 0.00048 -0.00233 0.00054 98 4YY -0.00595 -0.00022 -0.00049 0.00110 -0.00223 99 4ZZ -0.00611 0.00023 0.00025 0.00226 0.00352 100 4XY 0.00001 0.00005 0.00012 -0.00001 0.00003 101 4XZ 0.00002 0.00052 0.00060 -0.00057 0.00074 102 4YZ 0.00003 0.00018 0.00029 -0.00012 0.00139 103 13 H 1S 0.00022 0.00112 0.00087 0.02887 -0.04826 104 2S 0.00184 0.00134 0.00017 0.00090 -0.01229 105 14 H 1S 0.00024 0.00294 0.00336 0.02744 -0.04398 106 2S 0.00194 0.00214 0.00279 -0.00018 -0.01123 107 15 C 1S 0.00000 -0.08369 0.00000 0.03392 0.09563 108 2S 0.00000 0.16288 0.00000 -0.06888 -0.19782 109 2PX 0.00000 0.06150 0.00000 -0.00840 0.00748 110 2PY 0.00005 0.00000 -0.12415 0.00000 0.00000 111 2PZ 0.00000 -0.05343 0.00000 0.01569 -0.00042 112 3S 0.00000 0.03418 0.00000 -0.03694 -0.14541 113 3PX 0.00000 -0.00935 0.00000 0.00344 0.00241 114 3PY 0.00023 0.00000 -0.00921 0.00000 0.00000 115 3PZ 0.00000 0.01305 0.00000 -0.00169 -0.00708 116 4XX 0.00000 -0.00059 0.00000 0.00191 0.00384 117 4YY 0.00000 0.00745 0.00000 -0.00228 -0.00145 118 4ZZ 0.00000 -0.00352 0.00000 0.00115 0.00266 119 4XY 0.00004 0.00000 -0.01733 0.00000 0.00000 120 4XZ 0.00000 -0.00754 0.00000 0.00097 -0.00317 121 4YZ -0.00002 0.00000 0.01598 0.00000 0.00000 122 16 C 1S 0.00002 -0.05352 0.04535 -0.05481 -0.10252 123 2S 0.00055 0.09931 -0.09363 0.10639 0.20412 124 2PX 0.00002 -0.05609 0.06078 0.05030 -0.01297 125 2PY 0.00003 -0.00712 -0.03571 -0.01711 -0.03435 126 2PZ 0.00020 0.02974 -0.03135 0.01651 -0.01758 127 3S -0.00330 0.03866 0.00994 0.06631 0.16292 128 3PX -0.00002 0.00384 -0.01411 0.00659 0.00451 129 3PY 0.00091 -0.00307 -0.01321 -0.00417 -0.01242 130 3PZ -0.00233 -0.00050 0.02156 -0.00045 -0.00374 131 4XX 0.00009 0.00657 -0.00877 -0.00173 -0.00514 132 4YY 0.00011 -0.00126 0.00830 0.00120 0.00339 133 4ZZ 0.00008 -0.00235 0.00033 -0.00117 -0.00399 134 4XY 0.00001 -0.00174 0.00521 0.00065 -0.00161 135 4XZ -0.00002 -0.00742 0.00783 0.00496 -0.00061 136 4YZ 0.00006 -0.00006 -0.00191 -0.00054 -0.00152 137 17 C 1S -0.00002 -0.05352 -0.04535 -0.05481 -0.10251 138 2S -0.00055 0.09931 0.09363 0.10639 0.20411 139 2PX -0.00002 -0.05609 -0.06078 0.05030 -0.01298 140 2PY 0.00003 0.00712 -0.03571 0.01711 0.03436 141 2PZ -0.00020 0.02974 0.03135 0.01651 -0.01758 142 3S 0.00330 0.03866 -0.00994 0.06631 0.16291 143 3PX 0.00002 0.00384 0.01411 0.00659 0.00451 144 3PY 0.00091 0.00307 -0.01321 0.00417 0.01242 145 3PZ 0.00233 -0.00050 -0.02156 -0.00045 -0.00374 146 4XX -0.00009 0.00657 0.00877 -0.00173 -0.00514 147 4YY -0.00011 -0.00126 -0.00830 0.00120 0.00340 148 4ZZ -0.00008 -0.00235 -0.00033 -0.00117 -0.00399 149 4XY 0.00001 0.00174 0.00521 -0.00065 0.00161 150 4XZ 0.00002 -0.00742 -0.00783 0.00496 -0.00061 151 4YZ 0.00006 0.00006 -0.00191 0.00054 0.00152 152 18 H 1S 0.00000 0.02689 0.00000 -0.01743 -0.06369 153 2S 0.00000 0.00291 0.00000 -0.00192 -0.01653 154 19 H 1S -0.00007 0.01610 -0.01859 0.02348 0.06539 155 2S -0.00085 0.00070 0.00246 0.00073 0.01554 156 20 H 1S 0.00007 0.01610 0.01859 0.02348 0.06538 157 2S 0.00085 0.00070 -0.00246 0.00073 0.01554 158 21 H 1S 0.00000 0.02760 0.00000 -0.01387 -0.06258 159 2S 0.00000 -0.00278 0.00000 0.00203 -0.01564 160 22 O 1S 0.00000 -0.13113 -0.15102 0.02361 0.00851 161 2S 0.00003 0.28237 0.32890 -0.05228 -0.01975 162 2PX -0.00002 0.02472 0.03453 0.03195 0.10534 163 2PY -0.00006 0.07931 0.05291 -0.01968 -0.03571 164 2PZ -0.00003 0.00317 -0.00140 -0.01392 -0.07375 165 3S -0.00068 0.29444 0.36094 -0.06218 -0.02333 166 3PX -0.00047 0.01349 0.03047 0.01376 0.04785 167 3PY 0.00007 0.04945 0.03375 -0.01157 -0.01741 168 3PZ 0.00009 0.00207 -0.00486 -0.00627 -0.03426 169 4XX -0.00009 0.00096 0.00265 0.00332 0.00558 170 4YY -0.00001 0.00551 -0.00188 -0.00228 -0.00554 171 4ZZ 0.00001 -0.00612 -0.00628 0.00084 -0.00026 172 4XY -0.00001 0.00021 0.00198 0.00315 0.00847 173 4XZ -0.00003 -0.00650 -0.00692 0.00002 -0.00267 174 4YZ 0.00003 0.00361 0.00171 -0.00196 -0.00665 175 23 O 1S 0.00000 -0.13113 0.15102 0.02361 0.00851 176 2S -0.00003 0.28237 -0.32890 -0.05228 -0.01976 177 2PX 0.00002 0.02472 -0.03453 0.03195 0.10534 178 2PY -0.00006 -0.07931 0.05291 0.01968 0.03571 179 2PZ 0.00003 0.00317 0.00140 -0.01392 -0.07375 180 3S 0.00068 0.29444 -0.36094 -0.06218 -0.02333 181 3PX 0.00047 0.01349 -0.03047 0.01376 0.04786 182 3PY 0.00007 -0.04945 0.03375 0.01157 0.01741 183 3PZ -0.00009 0.00207 0.00486 -0.00627 -0.03426 184 4XX 0.00009 0.00096 -0.00265 0.00332 0.00558 185 4YY 0.00001 0.00551 0.00188 -0.00228 -0.00554 186 4ZZ -0.00001 -0.00612 0.00628 0.00084 -0.00026 187 4XY -0.00001 -0.00021 0.00198 -0.00315 -0.00847 188 4XZ 0.00003 -0.00650 0.00692 0.00002 -0.00267 189 4YZ 0.00003 -0.00361 0.00171 0.00196 0.00665 16 17 18 19 20 O O O O O Eigenvalues -- -0.74812 -0.74033 -0.63807 -0.61420 -0.59073 1 1 C 1S -0.12165 0.00480 -0.04698 0.00480 -0.08663 2 2S 0.23510 -0.01119 0.09368 -0.00934 0.17695 3 2PX 0.00300 0.06348 -0.03853 -0.05563 0.01138 4 2PY -0.00208 -0.00746 -0.00496 -0.00092 0.08107 5 2PZ -0.00081 -0.06292 -0.03839 -0.10840 0.00889 6 3S 0.20002 -0.00202 0.09180 -0.00667 0.17804 7 3PX 0.00739 0.00875 -0.00172 -0.01462 0.00043 8 3PY -0.00101 -0.00773 -0.00278 -0.00141 0.02968 9 3PZ -0.00426 -0.01125 -0.01063 -0.03539 0.00048 10 4XX -0.00257 0.00437 -0.00439 0.00533 -0.00476 11 4YY -0.00111 0.00069 0.00160 -0.00008 0.00319 12 4ZZ -0.00116 -0.00535 -0.00328 -0.00465 -0.00732 13 4XY -0.00036 -0.00606 0.00426 0.00178 -0.00077 14 4XZ -0.00008 -0.00401 0.00287 0.00538 -0.00098 15 4YZ 0.00011 0.00571 0.00259 0.00382 -0.00152 16 2 H 1S 0.07547 -0.00493 0.03175 -0.00412 0.10456 17 2S 0.01713 0.00054 0.00972 -0.00145 0.04778 18 3 C 1S -0.04934 -0.11924 0.04762 0.00351 0.02914 19 2S 0.09577 0.23048 -0.09457 -0.00576 -0.05824 20 2PX -0.04177 0.00845 -0.06541 -0.00666 -0.05964 21 2PY 0.06173 -0.08010 0.05581 -0.00451 0.09501 22 2PZ 0.02118 -0.01104 0.01303 -0.01434 0.04014 23 3S 0.06356 0.17915 -0.09047 -0.01344 -0.05252 24 3PX -0.00149 0.00135 -0.01724 0.00271 -0.01780 25 3PY 0.01261 -0.00466 0.00449 -0.00088 0.02022 26 3PZ 0.00077 -0.00324 0.00075 -0.00697 0.01287 27 4XX 0.00513 -0.00492 0.00603 0.00134 0.00441 28 4YY -0.00428 0.00589 -0.00357 0.00033 -0.00184 29 4ZZ -0.00207 -0.01115 0.00296 -0.00117 0.00302 30 4XY -0.00333 0.00325 -0.00224 -0.00062 -0.00450 31 4XZ -0.00554 -0.00322 0.00113 0.00172 -0.00259 32 4YZ 0.00174 -0.00135 0.00160 -0.00119 0.00188 33 4 H 1S 0.03198 0.06638 -0.04444 -0.00379 -0.02431 34 2S 0.00709 0.01423 -0.01478 -0.00287 -0.00789 35 5 C 1S 0.04934 -0.11924 0.04762 -0.00351 0.02914 36 2S -0.09577 0.23048 -0.09457 0.00576 -0.05824 37 2PX 0.04177 0.00845 -0.06541 0.00666 -0.05964 38 2PY 0.06173 0.08010 -0.05581 -0.00451 -0.09502 39 2PZ -0.02118 -0.01103 0.01303 0.01434 0.04014 40 3S -0.06355 0.17915 -0.09047 0.01344 -0.05252 41 3PX 0.00149 0.00135 -0.01724 -0.00271 -0.01780 42 3PY 0.01261 0.00466 -0.00449 -0.00088 -0.02022 43 3PZ -0.00077 -0.00324 0.00075 0.00697 0.01287 44 4XX -0.00513 -0.00492 0.00603 -0.00134 0.00441 45 4YY 0.00428 0.00589 -0.00357 -0.00033 -0.00184 46 4ZZ 0.00207 -0.01115 0.00296 0.00117 0.00302 47 4XY -0.00333 -0.00325 0.00224 -0.00062 0.00450 48 4XZ 0.00554 -0.00322 0.00113 -0.00172 -0.00259 49 4YZ 0.00174 0.00135 -0.00160 -0.00119 -0.00188 50 6 H 1S -0.03198 0.06638 -0.04444 0.00379 -0.02431 51 2S -0.00709 0.01423 -0.01478 0.00287 -0.00789 52 7 C 1S 0.12165 0.00480 -0.04698 -0.00480 -0.08663 53 2S -0.23510 -0.01119 0.09368 0.00934 0.17695 54 2PX -0.00299 0.06348 -0.03853 0.05563 0.01138 55 2PY -0.00208 0.00746 0.00496 -0.00092 -0.08107 56 2PZ 0.00081 -0.06292 -0.03839 0.10840 0.00889 57 3S -0.20002 -0.00202 0.09180 0.00667 0.17804 58 3PX -0.00739 0.00875 -0.00171 0.01462 0.00043 59 3PY -0.00101 0.00773 0.00278 -0.00141 -0.02968 60 3PZ 0.00426 -0.01125 -0.01063 0.03539 0.00048 61 4XX 0.00257 0.00437 -0.00439 -0.00533 -0.00476 62 4YY 0.00111 0.00069 0.00160 0.00008 0.00319 63 4ZZ 0.00116 -0.00535 -0.00328 0.00465 -0.00732 64 4XY -0.00036 0.00606 -0.00426 0.00178 0.00077 65 4XZ 0.00008 -0.00401 0.00287 -0.00538 -0.00098 66 4YZ 0.00011 -0.00571 -0.00259 0.00382 0.00152 67 8 H 1S -0.07547 -0.00493 0.03175 0.00412 0.10456 68 2S -0.01713 0.00054 0.00972 0.00145 0.04778 69 9 C 1S -0.05636 0.09373 0.03380 0.08051 0.03506 70 2S 0.10783 -0.17852 -0.06533 -0.16117 -0.07073 71 2PX 0.00382 0.01377 -0.01444 -0.00857 0.00947 72 2PY 0.05298 0.03453 0.02427 -0.08084 0.06931 73 2PZ -0.04390 -0.00936 -0.04463 -0.00918 -0.08318 74 3S 0.09278 -0.16092 -0.06868 -0.15745 -0.07083 75 3PX -0.00028 0.00661 -0.00691 -0.00254 0.00279 76 3PY 0.01491 0.00573 0.00546 -0.02531 0.02217 77 3PZ -0.00660 -0.00072 -0.01092 -0.00712 -0.02770 78 4XX -0.00004 0.00100 -0.00140 -0.00425 -0.00246 79 4YY -0.00681 -0.00285 -0.00148 0.00924 -0.00224 80 4ZZ 0.00625 0.00355 0.00484 -0.00032 0.00728 81 4XY 0.00027 0.00004 0.00026 -0.00069 0.00006 82 4XZ -0.00055 -0.00155 0.00004 0.00044 -0.00091 83 4YZ -0.00331 -0.00141 -0.00140 -0.00197 -0.00447 84 10 H 1S 0.03452 -0.05203 -0.03546 -0.07751 -0.03346 85 2S 0.00619 -0.01253 -0.01364 -0.02988 -0.01478 86 11 H 1S 0.03363 -0.05939 -0.02171 -0.07152 -0.03582 87 2S 0.00424 -0.00993 -0.00654 -0.02920 -0.01474 88 12 C 1S 0.05635 0.09373 0.03380 -0.08051 0.03506 89 2S -0.10782 -0.17852 -0.06533 0.16117 -0.07073 90 2PX -0.00382 0.01377 -0.01444 0.00857 0.00947 91 2PY 0.05299 -0.03453 -0.02427 -0.08084 -0.06931 92 2PZ 0.04390 -0.00936 -0.04463 0.00918 -0.08318 93 3S -0.09277 -0.16092 -0.06868 0.15745 -0.07084 94 3PX 0.00028 0.00661 -0.00691 0.00254 0.00279 95 3PY 0.01491 -0.00573 -0.00546 -0.02531 -0.02217 96 3PZ 0.00660 -0.00072 -0.01092 0.00712 -0.02770 97 4XX 0.00004 0.00100 -0.00140 0.00425 -0.00246 98 4YY 0.00681 -0.00285 -0.00148 -0.00924 -0.00224 99 4ZZ -0.00625 0.00355 0.00485 0.00032 0.00728 100 4XY 0.00027 -0.00004 -0.00026 -0.00069 -0.00006 101 4XZ 0.00055 -0.00155 0.00004 -0.00044 -0.00091 102 4YZ -0.00331 0.00141 0.00140 -0.00197 0.00447 103 13 H 1S -0.03451 -0.05203 -0.03546 0.07751 -0.03346 104 2S -0.00619 -0.01253 -0.01364 0.02988 -0.01478 105 14 H 1S -0.03363 -0.05939 -0.02171 0.07152 -0.03583 106 2S -0.00424 -0.00993 -0.00654 0.02920 -0.01474 107 15 C 1S 0.00000 -0.03606 -0.12442 0.00000 0.04236 108 2S 0.00001 0.07458 0.26396 0.00000 -0.08903 109 2PX 0.00000 -0.00740 -0.06663 0.00000 0.02182 110 2PY -0.05224 0.00000 0.00000 -0.14408 0.00000 111 2PZ 0.00000 -0.00932 0.06313 0.00000 -0.01902 112 3S 0.00001 0.05803 0.24459 0.00000 -0.09080 113 3PX 0.00000 -0.00603 -0.02171 0.00000 0.00320 114 3PY -0.00724 0.00000 0.00000 -0.03811 0.00000 115 3PZ 0.00000 0.00289 0.02756 0.00000 -0.00600 116 4XX 0.00000 -0.00211 0.00024 0.00000 -0.00237 117 4YY 0.00000 0.00087 -0.01041 0.00000 0.00868 118 4ZZ 0.00000 -0.00107 0.00100 0.00000 -0.00301 119 4XY -0.00434 0.00000 0.00000 -0.00958 0.00000 120 4XZ 0.00000 0.00059 0.00833 0.00000 -0.00083 121 4YZ 0.00532 0.00000 0.00000 0.00984 0.00000 122 16 C 1S -0.04737 0.02781 -0.03475 -0.08659 0.05347 123 2S 0.09168 -0.05514 0.06838 0.18168 -0.11130 124 2PX 0.05610 0.01229 0.12588 -0.00637 0.02120 125 2PY 0.04656 0.00667 -0.05693 0.09270 0.13607 126 2PZ 0.01998 -0.01513 -0.01325 -0.03025 0.08694 127 3S 0.08979 -0.04932 0.07660 0.16781 -0.11004 128 3PX 0.01061 0.00251 0.03355 0.00736 -0.00070 129 3PY 0.00447 0.00219 -0.01448 0.02464 0.04367 130 3PZ 0.00842 -0.00851 0.00274 -0.01940 0.02781 131 4XX 0.00116 0.00287 -0.00909 -0.00057 0.01108 132 4YY -0.00524 -0.00080 0.00292 -0.00942 -0.00489 133 4ZZ 0.00137 -0.00090 0.00031 0.00133 0.00159 134 4XY 0.00422 0.00039 0.00567 -0.00212 -0.00092 135 4XZ 0.00587 -0.00059 0.00889 -0.00036 0.00073 136 4YZ 0.00116 0.00018 -0.00251 -0.00360 0.00546 137 17 C 1S 0.04738 0.02781 -0.03475 0.08659 0.05347 138 2S -0.09170 -0.05514 0.06838 -0.18168 -0.11130 139 2PX -0.05610 0.01229 0.12588 0.00637 0.02120 140 2PY 0.04656 -0.00667 0.05693 0.09270 -0.13607 141 2PZ -0.01998 -0.01513 -0.01325 0.03025 0.08694 142 3S -0.08980 -0.04932 0.07660 -0.16781 -0.11004 143 3PX -0.01061 0.00251 0.03355 -0.00736 -0.00070 144 3PY 0.00447 -0.00219 0.01448 0.02464 -0.04367 145 3PZ -0.00842 -0.00851 0.00274 0.01940 0.02781 146 4XX -0.00116 0.00287 -0.00909 0.00057 0.01108 147 4YY 0.00524 -0.00080 0.00292 0.00942 -0.00489 148 4ZZ -0.00137 -0.00090 0.00031 -0.00133 0.00159 149 4XY 0.00422 -0.00039 -0.00567 -0.00212 0.00092 150 4XZ -0.00587 -0.00059 0.00889 0.00036 0.00073 151 4YZ 0.00116 -0.00018 0.00251 -0.00360 -0.00546 152 18 H 1S 0.00000 0.02630 0.11447 0.00000 -0.04234 153 2S 0.00000 0.00542 0.03843 0.00000 -0.01681 154 19 H 1S 0.02959 -0.01192 0.02083 0.09370 -0.05440 155 2S 0.00699 -0.00405 0.00709 0.03406 -0.02320 156 20 H 1S -0.02960 -0.01192 0.02083 -0.09370 -0.05440 157 2S -0.00699 -0.00405 0.00709 -0.03406 -0.02320 158 21 H 1S 0.00000 0.01733 0.11562 0.00000 -0.04468 159 2S 0.00000 -0.00359 0.03483 0.00000 -0.02019 160 22 O 1S -0.02607 -0.00588 0.05602 -0.02327 -0.04057 161 2S 0.05813 0.01230 -0.12609 0.05460 0.09359 162 2PX -0.03895 -0.04501 -0.08698 -0.13093 0.01212 163 2PY 0.01844 0.01586 0.06031 0.04044 -0.06910 164 2PZ 0.01443 0.01934 0.07635 0.09578 0.01475 165 3S 0.07777 0.02146 -0.18276 0.06910 0.13228 166 3PX -0.01439 -0.01847 -0.04164 -0.06243 0.00121 167 3PY 0.00912 0.00924 0.02786 0.01569 -0.03645 168 3PZ 0.00566 0.00718 0.03435 0.04653 0.01118 169 4XX -0.00336 -0.00258 0.00080 -0.00637 0.00076 170 4YY 0.00047 0.00203 0.00803 0.00253 -0.00585 171 4ZZ -0.00099 -0.00060 0.00280 -0.00022 -0.00083 172 4XY -0.00148 -0.00329 -0.00480 -0.00494 -0.00305 173 4XZ -0.00006 -0.00012 0.00034 0.00340 0.00187 174 4YZ 0.00106 0.00189 0.00549 0.00406 0.00162 175 23 O 1S 0.02607 -0.00588 0.05602 0.02327 -0.04057 176 2S -0.05813 0.01230 -0.12609 -0.05460 0.09359 177 2PX 0.03895 -0.04501 -0.08698 0.13093 0.01212 178 2PY 0.01844 -0.01586 -0.06031 0.04044 0.06910 179 2PZ -0.01442 0.01934 0.07635 -0.09578 0.01475 180 3S -0.07777 0.02146 -0.18276 -0.06910 0.13228 181 3PX 0.01438 -0.01847 -0.04164 0.06243 0.00121 182 3PY 0.00912 -0.00924 -0.02786 0.01569 0.03645 183 3PZ -0.00566 0.00718 0.03435 -0.04653 0.01118 184 4XX 0.00336 -0.00258 0.00080 0.00637 0.00076 185 4YY -0.00047 0.00203 0.00803 -0.00253 -0.00585 186 4ZZ 0.00099 -0.00060 0.00280 0.00022 -0.00083 187 4XY -0.00148 0.00329 0.00480 -0.00494 0.00305 188 4XZ 0.00006 -0.00012 0.00034 -0.00340 0.00187 189 4YZ 0.00106 -0.00189 -0.00549 0.00406 -0.00162 21 22 23 24 25 O O O O O Eigenvalues -- -0.58676 -0.52513 -0.50804 -0.49502 -0.47927 1 1 C 1S -0.01916 0.00484 0.00834 -0.06246 -0.01452 2 2S 0.03995 -0.01270 -0.01138 0.13231 0.03464 3 2PX 0.11454 -0.03074 -0.08681 -0.07765 0.04874 4 2PY 0.00132 -0.13633 0.08295 0.04795 0.09250 5 2PZ -0.08415 0.02429 -0.01464 -0.02386 0.04686 6 3S 0.03849 -0.00452 -0.04506 0.14933 0.02533 7 3PX 0.03376 -0.00670 -0.02082 -0.02907 0.04214 8 3PY 0.00397 -0.07055 0.05423 0.03026 0.05634 9 3PZ -0.02567 0.01185 -0.00304 -0.01238 0.00708 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 -0.00655 -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 0.00312 0.00033 0.00032 0.00072 -0.00121 16 2 H 1S 0.01743 -0.07365 0.03525 0.08214 0.06459 17 2S 0.00661 -0.03820 0.01643 0.03937 0.03147 18 3 C 1S -0.08949 0.00195 -0.01406 0.06277 0.00433 19 2S 0.18127 -0.00200 0.02997 -0.12769 -0.00807 20 2PX 0.00302 -0.06198 0.13011 -0.08991 0.08505 21 2PY 0.12434 -0.09472 0.03489 -0.08994 0.14667 22 2PZ -0.00440 0.03740 -0.08971 0.03387 -0.01414 23 3S 0.16310 -0.02289 0.03739 -0.13888 -0.01089 24 3PX 0.00365 -0.01405 0.03969 -0.02946 0.03053 25 3PY 0.04702 -0.02782 0.01166 -0.03811 0.03734 26 3PZ -0.00467 0.00982 -0.03091 0.00906 -0.00198 27 4XX 0.00384 -0.00110 0.00130 0.00088 0.00255 28 4YY -0.00604 -0.00099 0.00292 0.00431 -0.00008 29 4ZZ -0.00527 -0.00038 -0.00234 0.00285 0.00243 30 4XY 0.00374 0.00161 0.00089 -0.01174 -0.00052 31 4XZ -0.00599 -0.00001 0.00031 0.00365 -0.00297 32 4YZ -0.00202 -0.00093 0.00007 0.00498 0.00003 33 4 H 1S 0.11133 -0.05852 0.08982 -0.13378 0.08057 34 2S 0.04990 -0.03942 0.05846 -0.08337 0.06259 35 5 C 1S 0.08949 0.00195 -0.01406 -0.06277 0.00433 36 2S -0.18127 -0.00200 0.02997 0.12769 -0.00807 37 2PX -0.00302 -0.06198 0.13011 0.08991 0.08505 38 2PY 0.12434 0.09472 -0.03489 -0.08994 -0.14667 39 2PZ 0.00440 0.03740 -0.08971 -0.03388 -0.01414 40 3S -0.16311 -0.02289 0.03739 0.13888 -0.01089 41 3PX -0.00365 -0.01405 0.03969 0.02946 0.03053 42 3PY 0.04702 0.02782 -0.01166 -0.03811 -0.03734 43 3PZ 0.00467 0.00982 -0.03091 -0.00906 -0.00198 44 4XX -0.00384 -0.00110 0.00130 -0.00088 0.00255 45 4YY 0.00604 -0.00099 0.00292 -0.00431 -0.00008 46 4ZZ 0.00527 -0.00038 -0.00234 -0.00285 0.00243 47 4XY 0.00374 -0.00161 -0.00089 -0.01174 0.00052 48 4XZ 0.00599 -0.00001 0.00031 -0.00365 -0.00297 49 4YZ -0.00202 0.00093 -0.00007 0.00498 -0.00003 50 6 H 1S -0.11133 -0.05852 0.08982 0.13378 0.08057 51 2S -0.04990 -0.03942 0.05846 0.08337 0.06260 52 7 C 1S 0.01916 0.00484 0.00834 0.06246 -0.01452 53 2S -0.03995 -0.01270 -0.01137 -0.13231 0.03464 54 2PX -0.11454 -0.03074 -0.08681 0.07765 0.04874 55 2PY 0.00132 0.13633 -0.08295 0.04795 -0.09250 56 2PZ 0.08415 0.02429 -0.01464 0.02386 0.04686 57 3S -0.03849 -0.00452 -0.04506 -0.14933 0.02533 58 3PX -0.03376 -0.00670 -0.02082 0.02907 0.04214 59 3PY 0.00397 0.07055 -0.05423 0.03026 -0.05634 60 3PZ 0.02567 0.01185 -0.00304 0.01238 0.00708 61 4XX -0.00390 0.00026 0.00396 0.00738 -0.00070 62 4YY -0.00124 -0.00046 -0.00023 -0.00661 0.00290 63 4ZZ 0.00664 -0.00357 0.00040 0.00655 -0.00105 64 4XY -0.00404 -0.00093 -0.00447 0.00267 -0.00395 65 4XZ 0.00609 -0.00194 -0.00175 -0.00367 -0.00184 66 4YZ 0.00312 -0.00033 -0.00032 0.00072 0.00121 67 8 H 1S -0.01743 -0.07365 0.03525 -0.08214 0.06459 68 2S -0.00661 -0.03820 0.01643 -0.03937 0.03147 69 9 C 1S 0.06838 0.01324 0.00260 0.04202 0.00245 70 2S -0.13714 -0.02688 -0.00738 -0.08644 -0.00667 71 2PX 0.02168 -0.03871 -0.11963 -0.02084 0.04689 72 2PY -0.06909 -0.04413 0.03875 -0.03977 0.06121 73 2PZ -0.02344 -0.08758 0.04723 -0.08127 -0.00281 74 3S -0.14405 -0.03717 0.00034 -0.09835 0.01203 75 3PX 0.00930 -0.01877 -0.05634 -0.00698 0.01364 76 3PY -0.02635 -0.01844 0.00936 -0.01897 0.02583 77 3PZ -0.01293 -0.03107 0.00724 -0.03670 -0.00444 78 4XX -0.00413 -0.00370 0.00426 -0.00617 0.00091 79 4YY 0.00794 -0.00142 -0.00065 0.00570 -0.00067 80 4ZZ 0.00095 0.00243 -0.00202 0.00420 0.00150 81 4XY 0.00169 -0.00052 -0.00094 -0.00144 0.00121 82 4XZ -0.00197 -0.00066 -0.00086 -0.00014 0.00180 83 4YZ -0.00285 0.00259 -0.00187 -0.00701 -0.00220 84 10 H 1S -0.06167 -0.05813 -0.02900 -0.07730 0.02945 85 2S -0.02367 -0.03467 -0.01066 -0.04545 0.02396 86 11 H 1S -0.07622 -0.01960 0.07493 -0.05317 -0.01596 87 2S -0.02838 -0.01074 0.05557 -0.02455 -0.02194 88 12 C 1S -0.06837 0.01324 0.00260 -0.04202 0.00245 89 2S 0.13714 -0.02688 -0.00738 0.08644 -0.00667 90 2PX -0.02168 -0.03871 -0.11963 0.02084 0.04689 91 2PY -0.06909 0.04413 -0.03875 -0.03977 -0.06121 92 2PZ 0.02344 -0.08758 0.04722 0.08128 -0.00281 93 3S 0.14405 -0.03717 0.00034 0.09835 0.01203 94 3PX -0.00930 -0.01877 -0.05634 0.00698 0.01364 95 3PY -0.02635 0.01844 -0.00936 -0.01897 -0.02583 96 3PZ 0.01293 -0.03107 0.00724 0.03670 -0.00444 97 4XX 0.00413 -0.00370 0.00426 0.00617 0.00091 98 4YY -0.00794 -0.00142 -0.00065 -0.00570 -0.00067 99 4ZZ -0.00095 0.00243 -0.00202 -0.00420 0.00150 100 4XY 0.00169 0.00052 0.00094 -0.00144 -0.00121 101 4XZ 0.00197 -0.00066 -0.00086 0.00014 0.00180 102 4YZ -0.00285 -0.00259 0.00187 -0.00701 0.00220 103 13 H 1S 0.06167 -0.05813 -0.02900 0.07730 0.02945 104 2S 0.02367 -0.03467 -0.01066 0.04545 0.02396 105 14 H 1S 0.07621 -0.01960 0.07493 0.05317 -0.01596 106 2S 0.02838 -0.01074 0.05557 0.02455 -0.02194 107 15 C 1S 0.00000 0.02010 -0.01407 0.00000 -0.00622 108 2S 0.00000 -0.04486 0.02784 0.00000 0.01668 109 2PX 0.00000 0.16661 0.09238 0.00000 0.14806 110 2PY 0.10297 0.00000 0.00000 0.14194 0.00000 111 2PZ 0.00000 0.02302 0.23776 0.00000 -0.15329 112 3S 0.00000 -0.04755 0.03984 0.00000 -0.00013 113 3PX 0.00000 0.06709 0.04665 0.00000 0.05154 114 3PY 0.02681 0.00000 0.00000 0.05128 0.00000 115 3PZ 0.00000 0.01677 0.08733 0.00000 -0.05355 116 4XX 0.00000 -0.00036 -0.00117 0.00000 0.00263 117 4YY 0.00000 0.00504 -0.00731 0.00000 0.00073 118 4ZZ 0.00000 -0.00157 0.00700 0.00000 -0.00224 119 4XY 0.00560 0.00000 0.00000 0.00719 0.00000 120 4XZ 0.00000 -0.00694 0.00448 0.00000 -0.01369 121 4YZ -0.00745 0.00000 0.00000 -0.00598 0.00000 122 16 C 1S 0.03955 0.01328 -0.00993 0.01085 -0.00463 123 2S -0.08252 -0.02908 0.01944 -0.02311 0.00777 124 2PX 0.03411 0.01878 -0.00021 0.12679 -0.06448 125 2PY -0.04275 -0.10303 0.04914 -0.00850 -0.15364 126 2PZ -0.00635 0.17369 0.06944 0.05132 0.02945 127 3S -0.08505 -0.03511 0.03860 -0.02590 0.01837 128 3PX 0.00935 0.00877 0.01249 0.03956 -0.02491 129 3PY -0.01081 -0.03770 0.01849 -0.00455 -0.06370 130 3PZ -0.00096 0.07047 0.03982 0.01708 0.02581 131 4XX 0.00259 0.00271 -0.00418 -0.00293 0.00023 132 4YY 0.00454 -0.00111 -0.00028 0.00290 0.00313 133 4ZZ -0.00230 -0.00443 0.00336 0.00116 -0.00435 134 4XY 0.00348 -0.00052 0.00022 0.01044 0.01094 135 4XZ 0.00092 -0.00267 -0.00344 0.00741 -0.00340 136 4YZ 0.00004 -0.00075 0.00217 0.00345 -0.00191 137 17 C 1S -0.03955 0.01328 -0.00993 -0.01085 -0.00463 138 2S 0.08252 -0.02908 0.01944 0.02311 0.00777 139 2PX -0.03411 0.01878 -0.00021 -0.12679 -0.06448 140 2PY -0.04275 0.10303 -0.04914 -0.00850 0.15364 141 2PZ 0.00635 0.17369 0.06944 -0.05132 0.02945 142 3S 0.08505 -0.03511 0.03860 0.02590 0.01837 143 3PX -0.00935 0.00877 0.01249 -0.03956 -0.02491 144 3PY -0.01081 0.03770 -0.01849 -0.00455 0.06370 145 3PZ 0.00096 0.07047 0.03982 -0.01708 0.02581 146 4XX -0.00259 0.00271 -0.00418 0.00293 0.00023 147 4YY -0.00454 -0.00111 -0.00028 -0.00290 0.00313 148 4ZZ 0.00230 -0.00443 0.00336 -0.00116 -0.00435 149 4XY 0.00348 0.00052 -0.00022 0.01044 -0.01094 150 4XZ -0.00092 -0.00267 -0.00344 -0.00741 -0.00340 151 4YZ 0.00004 0.00075 -0.00217 0.00345 0.00191 152 18 H 1S 0.00000 -0.09924 -0.06147 0.00000 -0.04749 153 2S 0.00000 -0.05493 -0.03583 0.00000 -0.04082 154 19 H 1S -0.03619 -0.11168 -0.01201 -0.03709 -0.04234 155 2S -0.01372 -0.06736 -0.00357 -0.02492 -0.02686 156 20 H 1S 0.03619 -0.11168 -0.01201 0.03709 -0.04233 157 2S 0.01372 -0.06736 -0.00357 0.02492 -0.02686 158 21 H 1S 0.00000 0.00339 0.14583 0.00000 -0.06502 159 2S 0.00000 -0.00327 0.09567 0.00000 -0.05510 160 22 O 1S 0.01490 0.00301 0.01248 -0.00295 0.03716 161 2S -0.03485 -0.00521 -0.02787 0.00626 -0.08015 162 2PX 0.10142 0.05903 0.12168 0.11687 -0.00089 163 2PY -0.02884 0.06793 -0.03777 -0.03511 0.22614 164 2PZ -0.05599 0.08249 0.08708 -0.12607 -0.00620 165 3S -0.04864 -0.01160 -0.04965 0.01431 -0.14581 166 3PX 0.04901 0.03407 0.06609 0.05725 0.00280 167 3PY -0.01269 0.03777 -0.02283 -0.01528 0.13364 168 3PZ -0.02441 0.04416 0.05313 -0.06600 -0.00753 169 4XX 0.00402 -0.00167 0.00354 0.00104 -0.00587 170 4YY -0.00197 0.00490 -0.00360 -0.00196 0.01849 171 4ZZ 0.00003 -0.00343 0.00318 0.00024 -0.00432 172 4XY 0.00371 0.00820 0.00548 0.00419 0.00767 173 4XZ -0.00074 0.00514 0.00179 -0.00262 0.00284 174 4YZ -0.00249 0.00361 0.00683 -0.00481 -0.00301 175 23 O 1S -0.01490 0.00301 0.01248 0.00295 0.03716 176 2S 0.03485 -0.00521 -0.02787 -0.00626 -0.08015 177 2PX -0.10142 0.05903 0.12168 -0.11687 -0.00089 178 2PY -0.02884 -0.06793 0.03777 -0.03511 -0.22614 179 2PZ 0.05599 0.08249 0.08708 0.12607 -0.00620 180 3S 0.04864 -0.01160 -0.04965 -0.01431 -0.14581 181 3PX -0.04901 0.03407 0.06609 -0.05725 0.00280 182 3PY -0.01269 -0.03777 0.02283 -0.01528 -0.13364 183 3PZ 0.02441 0.04416 0.05313 0.06600 -0.00753 184 4XX -0.00402 -0.00167 0.00354 -0.00104 -0.00587 185 4YY 0.00197 0.00490 -0.00360 0.00196 0.01849 186 4ZZ -0.00003 -0.00343 0.00318 -0.00024 -0.00432 187 4XY 0.00371 -0.00820 -0.00548 0.00419 -0.00767 188 4XZ 0.00074 0.00514 0.00179 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 -- -0.44840 -0.43074 -0.42883 -0.40658 -0.40356 1 1 C 1S 0.00397 -0.02023 0.00047 0.00630 -0.00454 2 2S -0.00468 0.04287 -0.00031 -0.01183 0.00179 3 2PX 0.11575 0.01506 0.01935 -0.01042 0.12502 4 2PY 0.00931 0.06129 0.01993 -0.09565 0.20906 5 2PZ -0.00371 0.08425 -0.15056 -0.07890 0.04261 6 3S -0.02860 0.05754 -0.00698 -0.02395 0.03433 7 3PX 0.04304 -0.00520 0.00228 0.00639 0.06837 8 3PY 0.01833 0.02415 0.01689 -0.03452 0.05369 9 3PZ 0.00489 0.04565 -0.05489 -0.03663 0.01476 10 4XX 0.00105 0.00007 -0.00148 0.00392 -0.00923 11 4YY 0.00039 0.00560 0.00079 -0.00631 0.01277 12 4ZZ 0.00004 -0.00747 0.00142 0.00004 -0.00343 13 4XY -0.00609 0.00039 -0.00085 0.00653 -0.00370 14 4XZ 0.00272 -0.00374 -0.00221 0.00235 0.00122 15 4YZ 0.00046 -0.00263 0.00733 -0.00314 -0.00176 16 2 H 1S 0.00353 0.05800 0.01263 -0.06780 0.14212 17 2S -0.00050 0.04331 0.00726 -0.05380 0.13265 18 3 C 1S 0.00127 0.00242 -0.00220 0.01743 0.02375 19 2S -0.00365 -0.00490 0.00302 -0.04007 -0.04667 20 2PX -0.08029 0.01776 -0.11697 0.06555 -0.01881 21 2PY 0.00357 0.00229 0.00731 0.26423 -0.01906 22 2PZ 0.08255 0.01447 -0.03932 -0.05655 0.03113 23 3S 0.00914 -0.00941 0.01683 -0.03442 -0.11654 24 3PX -0.03084 0.00120 -0.05466 0.01868 0.01041 25 3PY 0.00303 0.01019 0.00519 0.07896 0.01882 26 3PZ 0.03761 0.01385 -0.02416 -0.02087 0.00605 27 4XX -0.00240 -0.00173 0.00284 0.01091 -0.00540 28 4YY -0.00086 0.00225 -0.00032 -0.00612 0.00561 29 4ZZ 0.00214 0.00106 -0.00403 0.00253 0.00230 30 4XY -0.00175 0.00041 -0.00016 0.00395 -0.00552 31 4XZ -0.00048 -0.00200 0.00366 -0.00391 0.00200 32 4YZ -0.00034 0.00166 0.00277 -0.00206 0.00445 33 4 H 1S -0.05125 0.00357 -0.03798 0.12357 -0.05284 34 2S -0.03837 0.00432 -0.03006 0.11630 -0.04637 35 5 C 1S 0.00127 -0.00242 -0.00220 0.01743 -0.02375 36 2S -0.00365 0.00489 0.00302 -0.04008 0.04666 37 2PX -0.08029 -0.01775 -0.11697 0.06555 0.01881 38 2PY -0.00357 0.00229 -0.00731 -0.26423 -0.01907 39 2PZ 0.08255 -0.01446 -0.03932 -0.05655 -0.03113 40 3S 0.00914 0.00941 0.01683 -0.03442 0.11654 41 3PX -0.03084 -0.00120 -0.05466 0.01868 -0.01041 42 3PY -0.00303 0.01019 -0.00518 -0.07896 0.01882 43 3PZ 0.03761 -0.01385 -0.02416 -0.02087 -0.00605 44 4XX -0.00240 0.00173 0.00284 0.01091 0.00540 45 4YY -0.00086 -0.00225 -0.00032 -0.00612 -0.00561 46 4ZZ 0.00214 -0.00106 -0.00403 0.00253 -0.00230 47 4XY 0.00175 0.00041 0.00016 -0.00395 -0.00552 48 4XZ -0.00048 0.00200 0.00366 -0.00391 -0.00200 49 4YZ 0.00034 0.00166 -0.00277 0.00206 0.00445 50 6 H 1S -0.05125 -0.00357 -0.03798 0.12357 0.05284 51 2S -0.03837 -0.00431 -0.03006 0.11630 0.04637 52 7 C 1S 0.00397 0.02023 0.00047 0.00630 0.00454 53 2S -0.00468 -0.04287 -0.00031 -0.01183 -0.00179 54 2PX 0.11575 -0.01506 0.01934 -0.01042 -0.12502 55 2PY -0.00931 0.06129 -0.01993 0.09565 0.20906 56 2PZ -0.00371 -0.08424 -0.15057 -0.07890 -0.04261 57 3S -0.02860 -0.05754 -0.00699 -0.02395 -0.03433 58 3PX 0.04304 0.00520 0.00228 0.00639 -0.06837 59 3PY -0.01833 0.02415 -0.01688 0.03452 0.05369 60 3PZ 0.00489 -0.04565 -0.05490 -0.03663 -0.01476 61 4XX 0.00105 -0.00007 -0.00148 0.00392 0.00923 62 4YY 0.00039 -0.00560 0.00079 -0.00631 -0.01277 63 4ZZ 0.00004 0.00747 0.00142 0.00004 0.00343 64 4XY 0.00609 0.00039 0.00085 -0.00653 -0.00370 65 4XZ 0.00272 0.00374 -0.00221 0.00235 -0.00122 66 4YZ -0.00046 -0.00263 -0.00733 0.00314 -0.00176 67 8 H 1S 0.00353 -0.05800 0.01263 -0.06780 -0.14212 68 2S -0.00050 -0.04331 0.00725 -0.05380 -0.13265 69 9 C 1S 0.00712 0.02135 0.00063 -0.00803 0.01047 70 2S -0.01544 -0.04259 -0.00117 0.02005 -0.01633 71 2PX 0.18689 -0.00075 -0.07046 0.10639 0.11564 72 2PY 0.01821 -0.01643 0.00599 -0.17262 0.01039 73 2PZ 0.03379 -0.08152 0.15598 -0.01177 0.02829 74 3S -0.02449 -0.07054 -0.00540 0.01588 -0.06976 75 3PX 0.08592 -0.00508 -0.03325 0.04138 0.06040 76 3PY -0.00031 -0.00891 0.00168 -0.07690 0.03656 77 3PZ 0.00524 -0.03307 0.07123 -0.01165 0.02266 78 4XX 0.00158 -0.00403 0.00631 -0.00534 -0.00074 79 4YY -0.00124 0.00347 0.00027 0.00417 0.00485 80 4ZZ 0.00038 0.00191 -0.00290 -0.00094 -0.00257 81 4XY 0.00195 0.00007 -0.00049 0.00097 0.00812 82 4XZ 0.00471 -0.00054 -0.00237 0.00655 0.00154 83 4YZ -0.00025 -0.00649 0.00026 0.00216 -0.00177 84 10 H 1S 0.09102 -0.05067 0.01778 0.01960 0.05749 85 2S 0.07123 -0.03206 0.01353 0.02244 0.04403 86 11 H 1S -0.07480 -0.04366 0.07567 -0.08880 -0.06392 87 2S -0.03495 -0.02950 0.06078 -0.07161 -0.05627 88 12 C 1S 0.00712 -0.02135 0.00063 -0.00803 -0.01047 89 2S -0.01544 0.04259 -0.00117 0.02005 0.01633 90 2PX 0.18689 0.00076 -0.07046 0.10639 -0.11564 91 2PY -0.01821 -0.01643 -0.00599 0.17262 0.01039 92 2PZ 0.03379 0.08151 0.15599 -0.01177 -0.02829 93 3S -0.02449 0.07054 -0.00540 0.01588 0.06976 94 3PX 0.08592 0.00508 -0.03325 0.04138 -0.06040 95 3PY 0.00031 -0.00891 -0.00168 0.07690 0.03656 96 3PZ 0.00524 0.03307 0.07123 -0.01165 -0.02266 97 4XX 0.00158 0.00403 0.00631 -0.00534 0.00074 98 4YY -0.00124 -0.00347 0.00027 0.00417 -0.00485 99 4ZZ 0.00038 -0.00191 -0.00290 -0.00094 0.00257 100 4XY -0.00195 0.00007 0.00049 -0.00097 0.00812 101 4XZ 0.00471 0.00054 -0.00237 0.00655 -0.00154 102 4YZ 0.00025 -0.00649 -0.00026 -0.00216 -0.00177 103 13 H 1S 0.09102 0.05067 0.01778 0.01960 -0.05749 104 2S 0.07123 0.03206 0.01353 0.02244 -0.04403 105 14 H 1S -0.07480 0.04366 0.07568 -0.08880 0.06392 106 2S -0.03495 0.02949 0.06078 -0.07161 0.05627 107 15 C 1S -0.01270 0.00000 0.02412 0.01257 0.00000 108 2S 0.02554 0.00000 -0.05187 -0.02670 0.00000 109 2PX 0.17671 -0.00001 0.23802 -0.00619 0.00000 110 2PY 0.00000 -0.19232 0.00000 0.00000 -0.04833 111 2PZ 0.26165 0.00000 -0.10475 0.02250 0.00000 112 3S 0.04048 0.00000 -0.06247 -0.03098 0.00000 113 3PX 0.06568 0.00000 0.09682 -0.01123 0.00000 114 3PY 0.00000 -0.08659 0.00000 0.00000 -0.01878 115 3PZ 0.10796 0.00000 -0.04630 0.01907 0.00000 116 4XX -0.00921 0.00000 -0.01602 -0.00369 0.00000 117 4YY -0.00498 0.00000 0.02518 0.00950 0.00000 118 4ZZ 0.01195 0.00000 -0.00794 -0.00441 0.00000 119 4XY 0.00000 -0.00406 0.00000 0.00000 -0.00912 120 4XZ -0.00087 0.00000 -0.00813 0.00329 0.00000 121 4YZ 0.00000 0.01117 0.00000 0.00000 -0.00443 122 16 C 1S -0.00120 0.04048 0.01265 -0.00748 0.02492 123 2S 0.00271 -0.08449 -0.02993 0.01562 -0.05368 124 2PX -0.06697 -0.12590 0.13750 0.11154 -0.09767 125 2PY 0.01266 -0.04044 0.00051 -0.01657 0.00126 126 2PZ -0.07162 0.19496 -0.07362 0.04490 -0.15432 127 3S 0.00651 -0.12024 -0.03496 0.03023 -0.09564 128 3PX -0.01313 -0.05809 0.06859 0.04874 -0.04934 129 3PY 0.00605 -0.00695 -0.00417 -0.00245 0.03842 130 3PZ -0.02996 0.07426 -0.03609 0.03184 -0.05917 131 4XX -0.00017 0.01148 -0.00020 -0.00220 0.00039 132 4YY -0.00003 0.00362 -0.00038 0.00118 0.00675 133 4ZZ 0.00248 -0.00821 0.00113 -0.00121 -0.00173 134 4XY -0.00043 -0.00959 0.00435 -0.00410 -0.00416 135 4XZ -0.00577 -0.00893 0.00136 0.00294 -0.00103 136 4YZ -0.00025 0.01590 -0.00182 -0.00037 -0.00689 137 17 C 1S -0.00120 -0.04048 0.01265 -0.00748 -0.02492 138 2S 0.00271 0.08449 -0.02993 0.01562 0.05368 139 2PX -0.06697 0.12589 0.13750 0.11154 0.09767 140 2PY -0.01266 -0.04044 -0.00051 0.01657 0.00126 141 2PZ -0.07162 -0.19495 -0.07363 0.04490 0.15432 142 3S 0.00651 0.12024 -0.03495 0.03023 0.09564 143 3PX -0.01313 0.05809 0.06859 0.04874 0.04934 144 3PY -0.00605 -0.00695 0.00417 0.00245 0.03842 145 3PZ -0.02996 -0.07426 -0.03609 0.03184 0.05917 146 4XX -0.00017 -0.01148 -0.00020 -0.00220 -0.00039 147 4YY -0.00003 -0.00362 -0.00038 0.00118 -0.00675 148 4ZZ 0.00248 0.00821 0.00113 -0.00121 0.00173 149 4XY 0.00043 -0.00959 -0.00435 0.00410 -0.00416 150 4XZ -0.00577 0.00893 0.00136 0.00294 0.00103 151 4YZ 0.00025 0.01590 0.00182 0.00037 -0.00689 152 18 H 1S -0.12296 0.00000 -0.15153 -0.01550 0.00000 153 2S -0.09510 0.00000 -0.11282 -0.00909 0.00000 154 19 H 1S 0.04169 -0.15913 0.02567 -0.02215 0.06271 155 2S 0.02739 -0.11924 0.02280 -0.01106 0.05830 156 20 H 1S 0.04169 0.15913 0.02568 -0.02215 -0.06271 157 2S 0.02739 0.11924 0.02280 -0.01106 -0.05830 158 21 H 1S 0.16588 0.00000 -0.06462 -0.01198 0.00000 159 2S 0.10369 0.00000 -0.03671 -0.01739 0.00000 160 22 O 1S 0.00297 0.01458 -0.01994 -0.02283 0.01315 161 2S -0.00724 -0.03331 0.04343 0.05016 -0.03078 162 2PX 0.09007 -0.21857 -0.14745 -0.04690 0.07744 163 2PY -0.00296 0.05940 0.04958 -0.09237 0.04891 164 2PZ 0.05098 0.06846 0.11599 0.07250 0.14405 165 3S -0.00658 -0.06505 0.09237 0.09587 -0.04603 166 3PX 0.05384 -0.11718 -0.07540 -0.03163 0.05918 167 3PY 0.00300 0.02916 0.02440 -0.05875 0.02902 168 3PZ 0.02998 0.02736 0.06329 0.04475 0.09164 169 4XX -0.00321 -0.00319 -0.00900 0.00110 0.00428 170 4YY -0.00041 0.00279 0.00314 -0.00659 0.00037 171 4ZZ 0.00406 0.00459 -0.00119 -0.00013 -0.00271 172 4XY 0.00597 -0.00729 -0.00397 -0.00299 0.00440 173 4XZ -0.00172 -0.00349 0.00305 0.00072 0.00442 174 4YZ 0.00535 0.00268 0.00493 0.00372 0.00529 175 23 O 1S 0.00297 -0.01458 -0.01994 -0.02283 -0.01315 176 2S -0.00724 0.03331 0.04343 0.05016 0.03078 177 2PX 0.09007 0.21857 -0.14744 -0.04690 -0.07744 178 2PY 0.00296 0.05940 -0.04958 0.09237 0.04891 179 2PZ 0.05098 -0.06847 0.11599 0.07250 -0.14405 180 3S -0.00658 0.06505 0.09237 0.09587 0.04603 181 3PX 0.05384 0.11719 -0.07540 -0.03163 -0.05918 182 3PY -0.00300 0.02916 -0.02440 0.05875 0.02902 183 3PZ 0.02998 -0.02736 0.06329 0.04475 -0.09164 184 4XX -0.00321 0.00319 -0.00900 0.00110 -0.00428 185 4YY -0.00041 -0.00279 0.00313 -0.00659 -0.00037 186 4ZZ 0.00406 -0.00459 -0.00119 -0.00013 0.00271 187 4XY -0.00597 -0.00729 0.00397 0.00299 0.00440 188 4XZ -0.00172 0.00349 0.00305 0.00072 -0.00442 189 4YZ -0.00535 0.00268 -0.00493 -0.00372 0.00529 31 32 33 34 35 O O O O O Eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35265 -0.32934 1 1 C 1S 0.00499 0.02425 0.00055 0.00318 -0.01015 2 2S -0.00980 -0.05849 -0.00203 -0.00634 0.02303 3 2PX -0.10415 -0.12586 -0.14966 0.08954 0.01830 4 2PY 0.03400 0.23000 0.02146 -0.07077 -0.06916 5 2PZ -0.08645 -0.03532 0.14729 0.08012 0.02398 6 3S -0.02111 -0.07468 -0.00694 -0.01598 0.03297 7 3PX -0.04184 -0.06977 -0.06737 0.03535 -0.02500 8 3PY 0.01399 0.07685 0.00735 -0.03766 -0.03361 9 3PZ -0.01919 -0.01820 0.06312 0.06524 0.00777 10 4XX 0.00205 -0.00273 -0.00703 0.00049 -0.00155 11 4YY 0.00101 0.01072 0.00131 -0.00567 -0.00327 12 4ZZ -0.00122 -0.00406 0.00576 0.00359 0.00254 13 4XY 0.00249 0.00489 0.00298 0.00235 -0.00134 14 4XZ 0.00631 -0.00095 0.00846 -0.00485 -0.00477 15 4YZ 0.00805 0.00013 -0.00326 0.00580 -0.00041 16 2 H 1S 0.01565 0.12548 0.01167 -0.05297 -0.03714 17 2S 0.01536 0.12994 0.01158 -0.03894 -0.03157 18 3 C 1S -0.00239 0.00700 0.01065 0.00041 -0.00809 19 2S 0.00492 -0.01660 -0.02474 -0.00344 0.01229 20 2PX 0.00213 0.15588 0.16752 -0.01407 -0.03556 21 2PY -0.11011 0.01494 -0.16014 0.10326 0.00353 22 2PZ -0.05762 -0.10300 -0.04863 0.04638 0.01697 23 3S 0.00542 -0.04993 -0.03838 0.01724 0.06704 24 3PX 0.00102 0.04398 0.07502 -0.01390 -0.03849 25 3PY -0.03511 0.03519 -0.06277 0.04135 -0.00907 26 3PZ -0.02684 -0.03726 -0.01936 0.02435 0.01354 27 4XX -0.00082 -0.00151 -0.00353 0.00304 0.00120 28 4YY 0.00207 0.00779 0.00160 -0.00283 -0.00246 29 4ZZ -0.00313 -0.00310 0.00226 0.00079 -0.00077 30 4XY -0.00043 0.01084 -0.00049 0.00202 -0.00196 31 4XZ 0.00451 0.00292 0.00187 -0.00270 -0.00156 32 4YZ 0.00175 -0.00730 -0.00042 -0.00032 0.00118 33 4 H 1S -0.02657 0.10348 0.01328 0.02505 -0.01380 34 2S -0.02666 0.09940 0.01132 0.02708 -0.01150 35 5 C 1S -0.00239 -0.00700 0.01065 0.00041 0.00809 36 2S 0.00492 0.01660 -0.02474 -0.00345 -0.01229 37 2PX 0.00213 -0.15588 0.16752 -0.01407 0.03556 38 2PY 0.11011 0.01494 0.16014 -0.10326 0.00353 39 2PZ -0.05762 0.10300 -0.04863 0.04638 -0.01698 40 3S 0.00542 0.04993 -0.03838 0.01724 -0.06704 41 3PX 0.00102 -0.04398 0.07502 -0.01390 0.03849 42 3PY 0.03511 0.03519 0.06277 -0.04135 -0.00907 43 3PZ -0.02684 0.03726 -0.01936 0.02435 -0.01354 44 4XX -0.00082 0.00151 -0.00353 0.00304 -0.00120 45 4YY 0.00207 -0.00779 0.00160 -0.00283 0.00246 46 4ZZ -0.00313 0.00310 0.00226 0.00079 0.00077 47 4XY 0.00043 0.01084 0.00049 -0.00202 -0.00196 48 4XZ 0.00451 -0.00292 0.00187 -0.00270 0.00156 49 4YZ -0.00175 -0.00730 0.00042 0.00032 0.00118 50 6 H 1S -0.02657 -0.10348 0.01328 0.02505 0.01380 51 2S -0.02666 -0.09940 0.01132 0.02708 0.01150 52 7 C 1S 0.00499 -0.02425 0.00055 0.00318 0.01015 53 2S -0.00980 0.05849 -0.00203 -0.00634 -0.02303 54 2PX -0.10415 0.12586 -0.14966 0.08954 -0.01830 55 2PY -0.03400 0.23000 -0.02146 0.07077 -0.06916 56 2PZ -0.08645 0.03532 0.14729 0.08012 -0.02398 57 3S -0.02111 0.07468 -0.00694 -0.01598 -0.03297 58 3PX -0.04184 0.06977 -0.06737 0.03535 0.02500 59 3PY -0.01399 0.07685 -0.00735 0.03766 -0.03361 60 3PZ -0.01919 0.01820 0.06312 0.06524 -0.00777 61 4XX 0.00205 0.00273 -0.00703 0.00049 0.00155 62 4YY 0.00101 -0.01072 0.00131 -0.00567 0.00327 63 4ZZ -0.00122 0.00406 0.00576 0.00359 -0.00254 64 4XY -0.00249 0.00489 -0.00298 -0.00235 -0.00134 65 4XZ 0.00631 0.00095 0.00846 -0.00485 0.00477 66 4YZ -0.00805 0.00013 0.00326 -0.00580 -0.00041 67 8 H 1S 0.01565 -0.12548 0.01167 -0.05296 0.03714 68 2S 0.01536 -0.12994 0.01158 -0.03894 0.03157 69 9 C 1S 0.01156 0.00824 -0.00620 0.01204 -0.00529 70 2S -0.02383 -0.01580 0.01284 -0.02413 0.01353 71 2PX 0.14491 -0.14395 0.09090 -0.04034 -0.14390 72 2PY 0.10748 0.01388 0.07497 0.25462 0.00039 73 2PZ 0.16262 0.09922 -0.12812 -0.00211 -0.06051 74 3S -0.04491 -0.04921 0.02185 -0.05979 0.01206 75 3PX 0.06496 -0.07129 0.04697 -0.01999 -0.05678 76 3PY 0.04516 0.02747 0.03825 0.11615 0.00024 77 3PZ 0.08053 0.03760 -0.06802 0.00461 -0.02380 78 4XX 0.00725 0.00387 -0.00429 0.00773 -0.00091 79 4YY -0.00326 0.00480 -0.00105 -0.00893 -0.00140 80 4ZZ 0.00102 -0.00672 0.00319 0.00534 0.00151 81 4XY 0.00047 -0.00942 -0.00008 0.00022 -0.00953 82 4XZ 0.01223 -0.00186 0.00725 -0.00460 -0.00875 83 4YZ -0.00023 0.00242 -0.00098 0.00181 -0.00265 84 10 H 1S 0.14189 -0.04242 0.02644 0.02715 -0.10085 85 2S 0.12689 -0.03019 0.02437 0.03086 -0.10782 86 11 H 1S -0.02345 0.10243 -0.06507 0.07632 0.07544 87 2S -0.01829 0.09383 -0.05459 0.08336 0.07847 88 12 C 1S 0.01156 -0.00824 -0.00620 0.01204 0.00529 89 2S -0.02383 0.01580 0.01284 -0.02413 -0.01353 90 2PX 0.14491 0.14395 0.09090 -0.04034 0.14390 91 2PY -0.10748 0.01388 -0.07496 -0.25462 0.00039 92 2PZ 0.16262 -0.09922 -0.12812 -0.00211 0.06051 93 3S -0.04491 0.04921 0.02185 -0.05979 -0.01206 94 3PX 0.06496 0.07129 0.04697 -0.01999 0.05678 95 3PY -0.04516 0.02747 -0.03825 -0.11615 0.00024 96 3PZ 0.08053 -0.03760 -0.06802 0.00461 0.02380 97 4XX 0.00725 -0.00387 -0.00429 0.00773 0.00091 98 4YY -0.00326 -0.00480 -0.00105 -0.00893 0.00140 99 4ZZ 0.00102 0.00672 0.00319 0.00534 -0.00151 100 4XY -0.00047 -0.00942 0.00008 -0.00022 -0.00953 101 4XZ 0.01223 0.00186 0.00725 -0.00460 0.00875 102 4YZ 0.00023 0.00242 0.00098 -0.00181 -0.00265 103 13 H 1S 0.14189 0.04242 0.02644 0.02715 0.10085 104 2S 0.12689 0.03019 0.02437 0.03086 0.10782 105 14 H 1S -0.02345 -0.10243 -0.06507 0.07632 -0.07544 106 2S -0.01829 -0.09383 -0.05459 0.08336 -0.07847 107 15 C 1S -0.00305 0.00000 0.00466 0.03000 0.00000 108 2S 0.00649 0.00000 -0.00967 -0.07325 0.00000 109 2PX -0.12688 0.00000 0.13294 -0.07452 0.00000 110 2PY 0.00000 0.02873 0.00000 0.00000 -0.16551 111 2PZ -0.04892 0.00000 -0.04112 0.08457 0.00000 112 3S 0.00755 0.00000 0.00510 -0.08570 0.00000 113 3PX -0.05476 0.00000 0.05110 -0.04247 0.00000 114 3PY 0.00000 0.02482 0.00000 0.00000 -0.01049 115 3PZ -0.00387 0.00000 -0.00838 0.03402 0.00000 116 4XX 0.01076 0.00000 -0.01346 -0.00509 0.00000 117 4YY -0.00434 0.00000 0.02012 0.00781 0.00000 118 4ZZ -0.00694 0.00000 -0.00704 -0.00003 0.00000 119 4XY 0.00000 0.00223 0.00000 0.00000 -0.02076 120 4XZ 0.00282 0.00000 -0.00140 0.00590 0.00000 121 4YZ 0.00000 0.00312 0.00000 0.00000 0.00712 122 16 C 1S -0.01798 0.00492 -0.00699 -0.00782 0.02927 123 2S 0.03888 -0.00437 0.01309 0.01770 -0.06290 124 2PX 0.06777 0.01915 0.11674 0.01480 0.06110 125 2PY -0.02168 0.02589 0.00922 -0.23183 0.00451 126 2PZ 0.18092 -0.00078 -0.08487 -0.02280 -0.05789 127 3S 0.06509 -0.05975 0.02300 0.04055 -0.11931 128 3PX 0.04462 0.00445 0.04771 0.00864 -0.02735 129 3PY -0.00039 0.03589 0.00521 -0.09194 0.03482 130 3PZ 0.07790 -0.00266 -0.03496 -0.01656 -0.02133 131 4XX 0.00171 -0.00819 -0.01444 -0.00647 -0.00243 132 4YY 0.00252 0.00580 0.00226 0.00965 0.00688 133 4ZZ -0.00969 0.00199 0.01073 -0.00487 -0.00171 134 4XY -0.00040 0.00435 0.00169 -0.00689 -0.00506 135 4XZ -0.00120 -0.00118 0.00694 0.00321 0.00812 136 4YZ 0.00278 0.00223 -0.00050 0.00234 -0.00044 137 17 C 1S -0.01798 -0.00492 -0.00699 -0.00782 -0.02927 138 2S 0.03888 0.00437 0.01309 0.01770 0.06290 139 2PX 0.06777 -0.01915 0.11674 0.01479 -0.06110 140 2PY 0.02168 0.02589 -0.00922 0.23183 0.00451 141 2PZ 0.18092 0.00078 -0.08487 -0.02280 0.05789 142 3S 0.06509 0.05976 0.02300 0.04055 0.11931 143 3PX 0.04462 -0.00444 0.04771 0.00864 0.02735 144 3PY 0.00039 0.03589 -0.00521 0.09194 0.03482 145 3PZ 0.07790 0.00266 -0.03496 -0.01656 0.02133 146 4XX 0.00171 0.00819 -0.01444 -0.00647 0.00243 147 4YY 0.00252 -0.00580 0.00226 0.00965 -0.00688 148 4ZZ -0.00969 -0.00199 0.01073 -0.00487 0.00171 149 4XY 0.00040 0.00435 -0.00169 0.00689 -0.00506 150 4XZ -0.00120 0.00118 0.00694 0.00321 -0.00812 151 4YZ -0.00278 0.00223 0.00050 -0.00234 -0.00044 152 18 H 1S 0.09178 0.00000 -0.08959 -0.00669 0.00000 153 2S 0.07542 0.00000 -0.07887 0.00538 0.00000 154 19 H 1S -0.09404 0.00446 0.06536 -0.04204 0.00322 155 2S -0.08866 0.00645 0.06201 -0.04370 0.01978 156 20 H 1S -0.09404 -0.00446 0.06536 -0.04204 -0.00322 157 2S -0.08866 -0.00645 0.06201 -0.04370 -0.01978 158 21 H 1S -0.04691 0.00000 -0.03423 0.01721 0.00000 159 2S -0.05770 0.00000 -0.04771 0.03497 0.00000 160 22 O 1S 0.00135 -0.00589 -0.01047 -0.03054 0.03212 161 2S -0.00556 0.01528 0.02293 0.05897 -0.06459 162 2PX 0.06077 0.00316 -0.14199 -0.08105 0.13839 163 2PY -0.02418 0.02195 -0.02095 -0.16851 0.33632 164 2PZ 0.02697 -0.07868 0.12883 0.02212 0.09071 165 3S 0.00339 0.02253 0.04422 0.15117 -0.12280 166 3PX 0.03647 -0.00622 -0.08356 -0.05433 0.10063 167 3PY -0.00914 0.01535 -0.02332 -0.11176 0.23055 168 3PZ 0.01612 -0.05131 0.08151 0.01859 0.06275 169 4XX 0.00619 -0.00096 -0.00326 -0.00353 0.00351 170 4YY -0.00214 0.00138 -0.00106 -0.01296 0.01507 171 4ZZ -0.00568 -0.00040 0.00185 -0.00022 -0.00162 172 4XY 0.00160 0.00097 -0.00614 -0.00086 0.01046 173 4XZ 0.00158 -0.00171 0.00174 -0.00042 0.00007 174 4YZ 0.00006 -0.00254 0.00573 -0.00179 0.00384 175 23 O 1S 0.00135 0.00589 -0.01047 -0.03054 -0.03212 176 2S -0.00556 -0.01528 0.02293 0.05897 0.06459 177 2PX 0.06077 -0.00316 -0.14199 -0.08105 -0.13839 178 2PY 0.02418 0.02195 0.02095 0.16851 0.33632 179 2PZ 0.02697 0.07868 0.12883 0.02212 -0.09071 180 3S 0.00339 -0.02253 0.04422 0.15117 0.12280 181 3PX 0.03647 0.00622 -0.08356 -0.05433 -0.10063 182 3PY 0.00914 0.01535 0.02332 0.11176 0.23055 183 3PZ 0.01612 0.05132 0.08151 0.01859 -0.06275 184 4XX 0.00619 0.00096 -0.00326 -0.00353 -0.00351 185 4YY -0.00214 -0.00138 -0.00106 -0.01296 -0.01507 186 4ZZ -0.00568 0.00040 0.00185 -0.00022 0.00162 187 4XY -0.00160 0.00097 0.00614 0.00086 0.01046 188 4XZ 0.00158 0.00171 0.00174 -0.00042 -0.00007 189 4YZ -0.00006 -0.00254 -0.00573 0.00179 0.00384 36 37 38 39 40 O O O O O Eigenvalues -- -0.32199 -0.30265 -0.30192 -0.26083 -0.25983 1 1 C 1S -0.00879 0.00439 -0.00396 0.01334 -0.01533 2 2S 0.02339 -0.00117 0.01641 -0.02122 0.02643 3 2PX 0.00048 -0.16088 -0.03410 0.04819 -0.17042 4 2PY -0.01437 -0.01762 -0.18632 0.02435 -0.01937 5 2PZ 0.21014 0.16376 0.00893 -0.03263 -0.08457 6 3S 0.01696 -0.07341 0.00307 -0.09994 0.12726 7 3PX 0.01327 -0.06822 -0.01330 0.01818 -0.07458 8 3PY 0.01193 0.02449 -0.06810 0.05087 -0.04387 9 3PZ 0.08883 0.08512 -0.00741 0.00004 -0.06058 10 4XX -0.00437 -0.00288 0.00750 0.01065 -0.00127 11 4YY 0.00032 -0.00191 -0.01922 0.00057 -0.00013 12 4ZZ 0.00395 0.00538 0.00952 -0.00831 -0.00008 13 4XY 0.00075 0.00434 -0.00269 -0.00322 0.00566 14 4XZ -0.00411 0.00982 0.00142 0.00423 0.00489 15 4YZ -0.00611 -0.00524 0.00077 -0.00165 0.00215 16 2 H 1S -0.00179 -0.02139 -0.14920 0.00555 -0.00066 17 2S -0.01848 -0.02417 -0.17490 0.00251 -0.00891 18 3 C 1S 0.00177 0.01267 0.00174 -0.00579 0.00695 19 2S -0.00481 -0.03777 -0.00473 0.01266 -0.01728 20 2PX 0.07235 0.18041 -0.02041 0.09522 0.04925 21 2PY -0.00182 -0.01925 0.11548 0.00689 -0.01202 22 2PZ 0.00434 -0.06257 0.00590 0.27528 -0.06855 23 3S 0.00653 0.02806 -0.00022 0.04730 -0.03972 24 3PX 0.02896 0.04523 -0.01376 0.06488 0.03312 25 3PY -0.02133 -0.05947 0.03864 0.01313 -0.02901 26 3PZ 0.00884 -0.00289 0.00571 0.19583 -0.04660 27 4XX -0.00204 -0.00008 0.00634 -0.00072 0.00358 28 4YY 0.00069 0.00138 -0.00551 0.00107 -0.00006 29 4ZZ 0.00300 0.00210 0.00189 -0.00050 -0.00257 30 4XY 0.00642 0.01551 0.00410 -0.00591 0.00463 31 4XZ -0.00350 -0.00201 -0.00373 0.00029 0.00189 32 4YZ -0.00006 -0.00571 -0.00215 -0.01061 -0.00562 33 4 H 1S 0.03956 0.10475 0.04230 -0.01291 0.04072 34 2S 0.04728 0.14152 0.04981 -0.01765 0.05341 35 5 C 1S -0.00177 -0.01267 0.00174 -0.00579 -0.00695 36 2S 0.00481 0.03777 -0.00473 0.01266 0.01728 37 2PX -0.07235 -0.18041 -0.02043 0.09522 -0.04925 38 2PY -0.00182 -0.01924 -0.11548 -0.00689 -0.01202 39 2PZ -0.00434 0.06257 0.00591 0.27528 0.06856 40 3S -0.00653 -0.02806 -0.00022 0.04729 0.03972 41 3PX -0.02896 -0.04523 -0.01376 0.06488 -0.03312 42 3PY -0.02133 -0.05947 -0.03864 -0.01313 -0.02901 43 3PZ -0.00884 0.00289 0.00571 0.19583 0.04661 44 4XX 0.00204 0.00008 0.00634 -0.00072 -0.00358 45 4YY -0.00069 -0.00138 -0.00551 0.00107 0.00006 46 4ZZ -0.00300 -0.00210 0.00189 -0.00050 0.00257 47 4XY 0.00642 0.01551 -0.00410 0.00591 0.00463 48 4XZ 0.00350 0.00201 -0.00373 0.00029 -0.00189 49 4YZ -0.00006 -0.00571 0.00215 0.01061 -0.00562 50 6 H 1S -0.03956 -0.10475 0.04229 -0.01291 -0.04072 51 2S -0.04728 -0.14153 0.04980 -0.01765 -0.05341 52 7 C 1S 0.00879 -0.00439 -0.00396 0.01334 0.01533 53 2S -0.02339 0.00117 0.01641 -0.02122 -0.02644 54 2PX -0.00048 0.16089 -0.03408 0.04818 0.17042 55 2PY -0.01437 -0.01764 0.18632 -0.02435 -0.01938 56 2PZ -0.21014 -0.16376 0.00891 -0.03263 0.08457 57 3S -0.01696 0.07341 0.00308 -0.09994 -0.12726 58 3PX -0.01327 0.06823 -0.01329 0.01818 0.07458 59 3PY 0.01193 0.02448 0.06810 -0.05087 -0.04387 60 3PZ -0.08883 -0.08511 -0.00742 0.00004 0.06058 61 4XX 0.00437 0.00288 0.00750 0.01065 0.00127 62 4YY -0.00032 0.00192 -0.01922 0.00057 0.00013 63 4ZZ -0.00395 -0.00538 0.00952 -0.00831 0.00008 64 4XY 0.00075 0.00434 0.00269 0.00322 0.00566 65 4XZ 0.00411 -0.00982 0.00142 0.00423 -0.00489 66 4YZ -0.00611 -0.00524 -0.00077 0.00165 0.00215 67 8 H 1S 0.00179 0.02141 -0.14920 0.00555 0.00066 68 2S 0.01848 0.02419 -0.17489 0.00251 0.00891 69 9 C 1S -0.00704 -0.00505 0.00388 0.01180 -0.00292 70 2S 0.01727 0.01445 -0.01363 -0.03047 0.00865 71 2PX -0.12783 0.17142 0.00473 -0.04041 0.02533 72 2PY 0.01056 0.00804 0.21500 -0.03982 -0.00062 73 2PZ -0.20003 -0.14067 -0.02772 0.06807 0.04847 74 3S 0.04544 0.02352 0.00542 -0.05173 0.00434 75 3PX -0.06319 0.08167 0.00016 -0.01311 0.00007 76 3PY 0.00691 0.00187 0.10934 -0.04213 0.02024 77 3PZ -0.09371 -0.08956 -0.02398 0.01014 0.07182 78 4XX -0.00635 -0.00666 0.00502 0.00358 0.00023 79 4YY 0.00025 0.00005 -0.01087 -0.00133 -0.00104 80 4ZZ 0.00367 0.00489 0.00763 -0.00236 0.00085 81 4XY -0.00826 0.01074 -0.00090 -0.00127 0.00146 82 4XZ -0.00856 0.01153 0.00069 -0.00511 0.00620 83 4YZ -0.01199 -0.00828 0.00436 -0.00071 0.00313 84 10 H 1S -0.14384 0.05617 0.04542 -0.02052 0.04544 85 2S -0.15010 0.06461 0.05050 0.00018 0.04354 86 11 H 1S 0.02294 -0.14911 0.03999 0.02820 -0.01321 87 2S 0.00067 -0.14905 0.03536 0.06519 -0.07444 88 12 C 1S 0.00704 0.00505 0.00388 0.01180 0.00292 89 2S -0.01727 -0.01445 -0.01363 -0.03047 -0.00865 90 2PX 0.12783 -0.17143 0.00471 -0.04041 -0.02533 91 2PY 0.01056 0.00806 -0.21500 0.03982 -0.00062 92 2PZ 0.20003 0.14068 -0.02770 0.06807 -0.04847 93 3S -0.04544 -0.02352 0.00541 -0.05173 -0.00434 94 3PX 0.06319 -0.08168 0.00015 -0.01311 -0.00007 95 3PY 0.00691 0.00188 -0.10934 0.04212 0.02024 96 3PZ 0.09371 0.08956 -0.02396 0.01015 -0.07181 97 4XX 0.00635 0.00666 0.00502 0.00358 -0.00023 98 4YY -0.00025 -0.00005 -0.01087 -0.00133 0.00104 99 4ZZ -0.00367 -0.00489 0.00762 -0.00236 -0.00085 100 4XY -0.00826 0.01074 0.00090 0.00127 0.00146 101 4XZ 0.00856 -0.01153 0.00069 -0.00511 -0.00620 102 4YZ -0.01199 -0.00828 -0.00437 0.00071 0.00313 103 13 H 1S 0.14384 -0.05617 0.04542 -0.02052 -0.04544 104 2S 0.15010 -0.06462 0.05050 0.00018 -0.04354 105 14 H 1S -0.02294 0.14911 0.04001 0.02820 0.01321 106 2S -0.00067 0.14905 0.03538 0.06519 0.07444 107 15 C 1S 0.00000 0.00000 -0.02233 0.00050 0.00000 108 2S 0.00000 0.00000 0.05749 0.00170 0.00000 109 2PX 0.00000 0.00000 0.04894 -0.06280 0.00000 110 2PY 0.09390 0.00007 0.00000 0.00000 -0.01145 111 2PZ 0.00000 0.00001 -0.08972 -0.13055 0.00000 112 3S 0.00000 0.00000 0.07008 -0.00257 0.00000 113 3PX 0.00000 0.00000 0.03025 -0.00200 0.00000 114 3PY 0.01046 0.02918 0.00000 0.00000 -0.03687 115 3PZ 0.00000 0.00000 -0.03586 0.00035 0.00000 116 4XX 0.00000 0.00000 0.00507 0.01613 0.00000 117 4YY 0.00000 0.00000 -0.00487 0.00860 0.00000 118 4ZZ 0.00000 0.00000 -0.00251 -0.02522 0.00000 119 4XY 0.00433 -0.00418 0.00000 0.00000 -0.01294 120 4XZ 0.00000 0.00000 -0.00293 0.00422 0.00000 121 4YZ -0.01363 0.00593 0.00000 0.00000 -0.02134 122 16 C 1S -0.00783 -0.01032 0.00672 -0.01762 -0.00644 123 2S 0.00787 0.01942 -0.01631 0.03877 0.02017 124 2PX -0.10010 0.07878 0.02150 0.02004 0.08365 125 2PY -0.02266 0.03563 0.26251 0.01041 -0.00952 126 2PZ -0.09401 -0.00897 0.00475 -0.01964 0.13896 127 3S 0.07761 0.06472 -0.03601 0.08377 0.00832 128 3PX -0.05506 0.02740 0.02037 0.03132 -0.00532 129 3PY -0.05949 0.03226 0.10926 0.01608 -0.00298 130 3PZ -0.02167 0.02942 0.01302 0.01553 0.04355 131 4XX 0.00016 -0.01277 0.00757 -0.01373 0.01476 132 4YY -0.00445 0.00268 -0.01559 0.00321 -0.00249 133 4ZZ 0.00599 0.00754 0.00991 0.00960 -0.01351 134 4XY -0.00135 0.00164 -0.00043 0.00197 0.00604 135 4XZ 0.00172 0.00673 -0.00027 -0.00529 0.00994 136 4YZ -0.00853 0.00051 -0.00463 0.00020 0.00653 137 17 C 1S 0.00783 0.01032 0.00672 -0.01762 0.00644 138 2S -0.00787 -0.01941 -0.01632 0.03877 -0.02016 139 2PX 0.10010 -0.07878 0.02149 0.02004 -0.08365 140 2PY -0.02266 0.03566 -0.26250 -0.01041 -0.00952 141 2PZ 0.09401 0.00897 0.00475 -0.01963 -0.13896 142 3S -0.07761 -0.06472 -0.03602 0.08377 -0.00832 143 3PX 0.05506 -0.02741 0.02037 0.03132 0.00532 144 3PY -0.05949 0.03227 -0.10925 -0.01608 -0.00299 145 3PZ 0.02167 -0.02942 0.01302 0.01553 -0.04355 146 4XX -0.00016 0.01277 0.00757 -0.01373 -0.01476 147 4YY 0.00445 -0.00268 -0.01559 0.00321 0.00249 148 4ZZ -0.00599 -0.00754 0.00990 0.00960 0.01351 149 4XY -0.00135 0.00164 0.00043 -0.00197 0.00604 150 4XZ -0.00172 -0.00672 -0.00027 -0.00529 -0.00994 151 4YZ -0.00853 0.00051 0.00463 -0.00020 0.00653 152 18 H 1S 0.00000 0.00000 0.01663 0.09053 0.00000 153 2S 0.00000 0.00000 0.00557 0.11747 0.00000 154 19 H 1S 0.07083 0.03449 0.07111 0.04658 -0.11091 155 2S 0.07779 0.04267 0.08065 0.03953 -0.13076 156 20 H 1S -0.07083 -0.03450 0.07111 0.04658 0.11091 157 2S -0.07779 -0.04268 0.08065 0.03952 0.13076 158 21 H 1S 0.00000 0.00000 -0.02896 -0.12986 0.00000 159 2S 0.00000 0.00000 -0.04656 -0.18280 0.00000 160 22 O 1S -0.01901 0.00171 0.01991 0.00489 0.00452 161 2S 0.03408 -0.00276 -0.03700 -0.01048 -0.01214 162 2PX 0.05321 0.05441 0.07784 0.09524 0.18679 163 2PY -0.20541 0.14201 0.12491 -0.01941 -0.09061 164 2PZ 0.11360 -0.09715 -0.00077 0.25193 0.31640 165 3S 0.10098 0.01618 -0.10114 -0.02016 -0.01798 166 3PX 0.04467 0.03985 0.05697 0.06781 0.15282 167 3PY -0.13357 0.10318 0.08646 -0.01358 -0.06978 168 3PZ 0.07703 -0.06396 -0.00424 0.18867 0.23318 169 4XX 0.00180 -0.00231 0.00401 0.00648 0.00069 170 4YY -0.01102 0.00582 0.00767 -0.00110 -0.00560 171 4ZZ -0.00350 -0.00197 0.00109 -0.00215 0.00488 172 4XY -0.00083 0.00476 -0.00126 0.00181 0.00545 173 4XZ 0.00309 -0.00074 0.00055 0.00348 0.00208 174 4YZ 0.00379 -0.00331 0.00314 0.00829 0.01063 175 23 O 1S 0.01901 -0.00171 0.01991 0.00489 -0.00452 176 2S -0.03408 0.00277 -0.03700 -0.01048 0.01214 177 2PX -0.05321 -0.05442 0.07783 0.09525 -0.18679 178 2PY -0.20540 0.14202 -0.12489 0.01941 -0.09061 179 2PZ -0.11360 0.09715 -0.00076 0.25194 -0.31640 180 3S -0.10098 -0.01617 -0.10114 -0.02016 0.01798 181 3PX -0.04467 -0.03985 0.05696 0.06782 -0.15282 182 3PY -0.13357 0.10319 -0.08645 0.01359 -0.06978 183 3PZ -0.07703 0.06396 -0.00424 0.18868 -0.23318 184 4XX -0.00180 0.00231 0.00401 0.00648 -0.00069 185 4YY 0.01102 -0.00582 0.00766 -0.00110 0.00560 186 4ZZ 0.00350 0.00197 0.00110 -0.00215 -0.00488 187 4XY -0.00083 0.00476 0.00126 -0.00181 0.00545 188 4XZ -0.00309 0.00074 0.00055 0.00348 -0.00208 189 4YZ 0.00379 -0.00331 -0.00314 -0.00829 0.01063 41 42 43 44 45 O V V V V Eigenvalues -- -0.23696 0.01186 0.07740 0.09617 0.10964 1 1 C 1S 0.01343 0.00006 -0.03285 0.00615 0.03237 2 2S -0.01972 -0.00309 0.05785 -0.00930 -0.04815 3 2PX 0.09189 0.00059 0.02356 0.03095 -0.00045 4 2PY 0.02399 -0.00071 0.09019 0.00764 -0.11036 5 2PZ 0.07799 -0.01693 -0.00403 -0.01237 0.01668 6 3S -0.12271 0.04236 0.40948 -0.08227 -0.48338 7 3PX 0.03104 0.04859 0.03930 0.03715 0.08498 8 3PY 0.06208 -0.02366 0.23528 0.06494 -0.34637 9 3PZ 0.06380 0.07922 -0.00710 0.03860 -0.00958 10 4XX -0.00601 0.01920 -0.00135 -0.00753 -0.00975 11 4YY 0.00078 -0.00050 -0.01207 0.00055 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 0.01447 0.00389 0.01136 0.00296 15 4YZ -0.00107 -0.00093 0.00299 0.00045 0.00593 16 2 H 1S 0.00603 -0.00240 -0.04166 0.00563 0.05279 17 2S 0.00301 0.00267 -0.56757 -0.00832 0.68448 18 3 C 1S -0.00452 -0.00098 -0.01055 0.02078 0.04330 19 2S 0.00675 0.00515 0.03271 -0.05993 -0.06828 20 2PX -0.13941 0.17274 0.06810 0.03555 -0.08543 21 2PY 0.00952 0.00359 0.02729 -0.01840 -0.09803 22 2PZ -0.21356 0.35876 -0.00766 -0.02637 0.07667 23 3S 0.06266 -0.01562 0.12579 -0.13394 -0.71104 24 3PX -0.11335 0.25745 0.12911 0.01173 -0.22475 25 3PY 0.01865 0.00221 0.01949 -0.07890 -0.26879 26 3PZ -0.15609 0.49175 -0.03710 -0.02062 0.13420 27 4XX -0.00313 0.00061 0.00324 0.00299 0.00840 28 4YY 0.00062 0.00051 0.00155 -0.00595 -0.00177 29 4ZZ 0.00261 -0.00111 -0.00083 0.00449 -0.00145 30 4XY 0.00482 0.01001 -0.00850 -0.00056 0.01371 31 4XZ -0.00181 0.00063 0.00128 0.00081 -0.00114 32 4YZ 0.01075 0.02081 0.00373 0.00049 -0.00746 33 4 H 1S -0.01105 0.00009 -0.01477 0.00760 0.06166 34 2S -0.01584 -0.00844 -0.29450 0.10773 0.90333 35 5 C 1S -0.00452 0.00098 -0.01055 0.02078 0.04330 36 2S 0.00675 -0.00515 0.03271 -0.05993 -0.06828 37 2PX -0.13941 -0.17274 0.06810 0.03555 -0.08543 38 2PY -0.00952 0.00359 -0.02729 0.01840 0.09803 39 2PZ -0.21356 -0.35876 -0.00766 -0.02637 0.07667 40 3S 0.06266 0.01562 0.12579 -0.13394 -0.71103 41 3PX -0.11335 -0.25745 0.12911 0.01173 -0.22475 42 3PY -0.01865 0.00221 -0.01949 0.07890 0.26879 43 3PZ -0.15609 -0.49175 -0.03710 -0.02062 0.13420 44 4XX -0.00313 -0.00061 0.00324 0.00299 0.00840 45 4YY 0.00062 -0.00051 0.00155 -0.00595 -0.00177 46 4ZZ 0.00261 0.00111 -0.00083 0.00449 -0.00145 47 4XY -0.00482 0.01001 0.00850 0.00056 -0.01371 48 4XZ -0.00181 -0.00063 0.00128 0.00081 -0.00114 49 4YZ -0.01075 0.02081 -0.00373 -0.00049 0.00746 50 6 H 1S -0.01105 -0.00009 -0.01477 0.00760 0.06166 51 2S -0.01584 0.00844 -0.29450 0.10773 0.90332 52 7 C 1S 0.01343 -0.00006 -0.03285 0.00615 0.03237 53 2S -0.01972 0.00309 0.05785 -0.00930 -0.04815 54 2PX 0.09189 -0.00059 0.02356 0.03095 -0.00045 55 2PY -0.02399 -0.00071 -0.09019 -0.00764 0.11036 56 2PZ 0.07799 0.01693 -0.00403 -0.01237 0.01668 57 3S -0.12271 -0.04236 0.40948 -0.08226 -0.48338 58 3PX 0.03104 -0.04859 0.03930 0.03715 0.08498 59 3PY -0.06208 -0.02365 -0.23527 -0.06494 0.34637 60 3PZ 0.06380 -0.07922 -0.00710 0.03860 -0.00958 61 4XX -0.00601 -0.01920 -0.00135 -0.00753 -0.00975 62 4YY 0.00078 0.00050 -0.01207 0.00055 0.01433 63 4ZZ 0.00790 0.01841 0.00861 0.00773 0.00068 64 4XY 0.00190 -0.00116 0.00235 0.00464 0.00412 65 4XZ -0.00910 -0.01447 0.00389 0.01136 0.00296 66 4YZ 0.00107 -0.00093 -0.00299 -0.00045 -0.00593 67 8 H 1S 0.00603 0.00240 -0.04166 0.00563 0.05279 68 2S 0.00301 -0.00267 -0.56756 -0.00832 0.68448 69 9 C 1S -0.01621 0.02890 -0.05257 0.01316 -0.01946 70 2S 0.03178 -0.04433 0.08358 -0.01061 0.02913 71 2PX 0.01734 -0.02433 0.00328 0.16649 -0.01645 72 2PY 0.00070 -0.04563 0.05052 -0.02976 0.02412 73 2PZ -0.07437 0.08296 0.07091 -0.08492 0.04808 74 3S 0.08076 -0.30959 0.65817 -0.27930 0.34523 75 3PX 0.00155 -0.01183 0.05235 0.38954 -0.02846 76 3PY 0.00764 -0.07542 0.15910 -0.09970 0.18901 77 3PZ -0.06182 0.08859 0.18772 -0.14572 0.12902 78 4XX -0.00355 0.00625 -0.00917 0.00514 -0.00742 79 4YY 0.00212 0.00023 0.00320 0.00132 0.00408 80 4ZZ -0.00116 0.00019 -0.00390 -0.00452 0.00258 81 4XY 0.00053 -0.00129 -0.00309 -0.00762 -0.00437 82 4XZ 0.00059 -0.00530 -0.00730 -0.01156 -0.00596 83 4YZ -0.00061 0.00403 -0.00841 0.00087 0.00574 84 10 H 1S -0.00870 -0.00630 -0.04744 -0.03948 -0.02632 85 2S -0.02879 0.09208 -0.58364 -0.25316 -0.25436 86 11 H 1S -0.02081 0.03970 -0.00418 0.06016 0.00653 87 2S -0.02313 0.14458 -0.35227 0.72375 -0.20930 88 12 C 1S -0.01621 -0.02890 -0.05257 0.01316 -0.01946 89 2S 0.03178 0.04433 0.08358 -0.01061 0.02913 90 2PX 0.01734 0.02433 0.00328 0.16649 -0.01645 91 2PY -0.00070 -0.04563 -0.05052 0.02976 -0.02412 92 2PZ -0.07437 -0.08296 0.07091 -0.08492 0.04808 93 3S 0.08076 0.30959 0.65817 -0.27930 0.34524 94 3PX 0.00155 0.01183 0.05235 0.38955 -0.02846 95 3PY -0.00764 -0.07542 -0.15910 0.09970 -0.18901 96 3PZ -0.06182 -0.08859 0.18772 -0.14572 0.12902 97 4XX -0.00355 -0.00625 -0.00917 0.00514 -0.00742 98 4YY 0.00212 -0.00023 0.00320 0.00132 0.00408 99 4ZZ -0.00116 -0.00019 -0.00390 -0.00452 0.00258 100 4XY -0.00053 -0.00129 0.00309 0.00762 0.00437 101 4XZ 0.00059 0.00530 -0.00730 -0.01156 -0.00596 102 4YZ 0.00061 0.00403 0.00841 -0.00087 -0.00574 103 13 H 1S -0.00870 0.00630 -0.04744 -0.03948 -0.02632 104 2S -0.02879 -0.09208 -0.58364 -0.25316 -0.25436 105 14 H 1S -0.02081 -0.03970 -0.00418 0.06016 0.00653 106 2S -0.02313 -0.14458 -0.35227 0.72375 -0.20930 107 15 C 1S 0.00196 0.00000 -0.03317 0.05207 -0.04332 108 2S -0.00689 0.00000 0.07237 -0.07018 0.09125 109 2PX -0.09056 0.00000 -0.06158 0.02217 -0.04706 110 2PY 0.00000 0.06689 0.00000 0.00000 0.00000 111 2PZ -0.07809 0.00000 0.10615 -0.18349 0.08930 112 3S -0.00027 0.00000 0.40400 -0.78375 0.57876 113 3PX -0.00997 0.00000 -0.19673 0.02711 -0.16474 114 3PY 0.00000 0.11391 0.00000 0.00000 0.00000 115 3PZ 0.04038 0.00000 0.26592 -0.39544 0.22882 116 4XX 0.02022 0.00000 -0.00943 0.00674 -0.00062 117 4YY 0.00288 0.00000 -0.00065 -0.00352 -0.00640 118 4ZZ -0.02418 0.00000 -0.00115 0.00702 -0.00020 119 4XY 0.00000 -0.00494 0.00000 0.00000 0.00000 120 4XZ 0.00363 0.00000 -0.00759 0.00267 -0.00687 121 4YZ 0.00000 -0.00017 0.00000 0.00000 0.00000 122 16 C 1S 0.01146 -0.03245 -0.03189 -0.01193 0.00633 123 2S -0.02865 0.05979 0.06340 0.00672 -0.01742 124 2PX -0.09622 0.03803 0.03246 0.11840 0.07094 125 2PY -0.04355 0.06456 0.03563 0.02558 0.00331 126 2PZ -0.07271 0.05698 -0.10822 -0.12265 -0.07291 127 3S -0.04686 0.28407 0.38457 0.27348 0.03154 128 3PX 0.01404 -0.01460 0.08701 0.23511 0.14677 129 3PY -0.04276 0.10409 0.08297 0.08285 0.06313 130 3PZ -0.02286 0.03781 -0.27473 -0.27473 -0.11687 131 4XX -0.00811 -0.00676 0.00198 0.00910 0.00897 132 4YY -0.00048 0.00158 0.00144 -0.00286 -0.00253 133 4ZZ 0.00993 -0.00145 -0.01059 -0.01070 -0.00698 134 4XY -0.00014 0.00204 0.00354 -0.00566 -0.01416 135 4XZ -0.01225 0.00611 -0.00339 -0.01067 -0.00535 136 4YZ 0.00309 0.00196 0.01060 0.01041 0.00316 137 17 C 1S 0.01146 0.03245 -0.03189 -0.01193 0.00633 138 2S -0.02865 -0.05979 0.06340 0.00672 -0.01742 139 2PX -0.09622 -0.03803 0.03246 0.11840 0.07094 140 2PY 0.04355 0.06456 -0.03563 -0.02558 -0.00331 141 2PZ -0.07271 -0.05698 -0.10822 -0.12265 -0.07291 142 3S -0.04686 -0.28407 0.38457 0.27347 0.03154 143 3PX 0.01404 0.01460 0.08701 0.23511 0.14677 144 3PY 0.04276 0.10409 -0.08297 -0.08285 -0.06313 145 3PZ -0.02286 -0.03781 -0.27473 -0.27473 -0.11687 146 4XX -0.00811 0.00676 0.00198 0.00910 0.00897 147 4YY -0.00048 -0.00158 0.00144 -0.00286 -0.00253 148 4ZZ 0.00993 0.00145 -0.01058 -0.01070 -0.00698 149 4XY 0.00014 0.00204 -0.00354 0.00566 0.01416 150 4XZ -0.01225 -0.00611 -0.00339 -0.01067 -0.00535 151 4YZ -0.00309 0.00196 -0.01060 -0.01041 -0.00316 152 18 H 1S 0.10834 0.00000 -0.03042 0.04440 -0.00939 153 2S 0.14886 0.00000 -0.33868 0.27535 -0.36804 154 19 H 1S 0.03787 -0.00724 -0.04820 -0.05077 -0.01693 155 2S 0.07420 -0.13528 -0.62374 -0.51434 -0.17268 156 20 H 1S 0.03787 0.00724 -0.04820 -0.05077 -0.01693 157 2S 0.07420 0.13528 -0.62374 -0.51434 -0.17268 158 21 H 1S -0.11340 0.00000 -0.01422 0.04077 -0.01434 159 2S -0.19084 0.00000 -0.42052 0.82912 -0.49945 160 22 O 1S -0.00190 -0.01821 -0.01412 -0.01870 -0.01743 161 2S -0.00330 0.02708 0.03201 0.02250 0.04178 162 2PX 0.16959 0.04913 0.03051 0.10152 0.09430 163 2PY -0.02482 0.01388 0.02450 0.04805 0.03503 164 2PZ 0.24190 0.01900 0.00727 -0.01656 -0.04140 165 3S 0.04896 0.19243 0.14480 0.23314 0.15747 166 3PX 0.13564 0.05991 0.05112 0.13239 0.13352 167 3PY -0.01023 0.03121 0.08584 0.07966 0.06298 168 3PZ 0.17982 0.01598 0.00284 0.01399 -0.06601 169 4XX 0.00222 -0.00928 0.00221 -0.00951 -0.00280 170 4YY -0.00443 -0.00383 0.00206 -0.00350 0.00409 171 4ZZ -0.00432 -0.00493 -0.00334 -0.00904 -0.00302 172 4XY 0.00566 0.00278 -0.00101 -0.00164 -0.00119 173 4XZ 0.00231 0.00094 -0.00921 0.00286 -0.00538 174 4YZ 0.00675 0.00028 0.00011 -0.00437 0.00210 175 23 O 1S -0.00190 0.01821 -0.01412 -0.01870 -0.01743 176 2S -0.00330 -0.02708 0.03201 0.02250 0.04178 177 2PX 0.16959 -0.04913 0.03051 0.10152 0.09430 178 2PY 0.02482 0.01388 -0.02450 -0.04805 -0.03503 179 2PZ 0.24190 -0.01900 0.00726 -0.01655 -0.04140 180 3S 0.04896 -0.19243 0.14480 0.23314 0.15748 181 3PX 0.13564 -0.05991 0.05112 0.13239 0.13352 182 3PY 0.01023 0.03121 -0.08584 -0.07966 -0.06298 183 3PZ 0.17982 -0.01598 0.00284 0.01399 -0.06601 184 4XX 0.00222 0.00928 0.00221 -0.00951 -0.00280 185 4YY -0.00443 0.00383 0.00206 -0.00350 0.00409 186 4ZZ -0.00432 0.00493 -0.00334 -0.00904 -0.00302 187 4XY -0.00566 0.00278 0.00101 0.00164 0.00119 188 4XZ 0.00231 -0.00094 -0.00921 0.00286 -0.00538 189 4YZ -0.00675 0.00028 -0.00011 0.00437 -0.00210 46 47 48 49 50 V V V V V Eigenvalues -- 0.12301 0.13058 0.13836 0.14129 0.15495 1 1 C 1S -0.00129 0.03940 0.02732 0.03306 -0.06509 2 2S -0.01798 -0.03877 -0.02440 -0.03291 0.06883 3 2PX 0.00839 0.03629 0.08613 0.00001 -0.03366 4 2PY 0.05415 0.02712 0.01798 -0.23604 0.02239 5 2PZ 0.02696 -0.04673 0.00696 0.01086 0.01314 6 3S 0.22782 -0.66841 -0.48385 -0.76547 1.07238 7 3PX -0.13138 0.16766 0.22334 0.00332 -0.03467 8 3PY 0.05281 0.13825 0.09723 -0.73489 0.06705 9 3PZ 0.03629 -0.01779 -0.08865 0.01351 0.03648 10 4XX 0.00785 -0.00356 -0.00197 0.00242 -0.00865 11 4YY -0.00614 0.00046 0.00121 0.00468 0.00080 12 4ZZ -0.00195 0.01074 0.00639 -0.00085 -0.00553 13 4XY -0.00740 0.00787 0.00900 0.00207 -0.00220 14 4XZ -0.00429 -0.00292 0.00582 -0.00191 -0.00296 15 4YZ -0.00176 0.00040 0.00294 -0.00099 0.00364 16 2 H 1S -0.03017 0.00602 0.00832 0.03265 -0.00092 17 2S -0.22376 0.10703 0.07933 1.17494 -0.47827 18 3 C 1S -0.02913 -0.00998 -0.00219 0.02134 0.02799 19 2S 0.06078 -0.02227 -0.02708 -0.03413 -0.01380 20 2PX -0.05473 0.05366 0.10920 -0.08811 -0.05531 21 2PY 0.04744 0.02157 0.01066 -0.05582 -0.07449 22 2PZ -0.08314 -0.01248 0.02351 0.00366 0.03855 23 3S 0.31801 0.30676 0.16369 -0.54398 -0.64953 24 3PX 0.03940 0.07471 0.12857 -0.31940 -0.07868 25 3PY 0.10985 0.11088 0.05519 0.07363 -0.30368 26 3PZ -0.18505 0.02143 -0.05083 0.08502 0.05326 27 4XX -0.00441 0.00003 -0.00150 0.00054 0.00900 28 4YY 0.00095 -0.00304 -0.00356 -0.00714 0.00162 29 4ZZ 0.00162 -0.00510 -0.00071 0.00248 -0.00334 30 4XY -0.00359 -0.00419 -0.00805 -0.00157 0.00155 31 4XZ -0.00241 0.01153 0.00553 -0.00055 -0.00411 32 4YZ -0.00379 0.00331 0.00078 -0.00096 -0.00056 33 4 H 1S -0.01651 -0.03815 -0.03373 -0.00020 0.03421 34 2S -0.34620 -0.31255 -0.31317 0.52850 0.62392 35 5 C 1S 0.02913 -0.00998 -0.00219 -0.02134 0.02799 36 2S -0.06078 -0.02227 -0.02708 0.03413 -0.01380 37 2PX 0.05473 0.05366 0.10920 0.08811 -0.05531 38 2PY 0.04744 -0.02157 -0.01066 -0.05582 0.07449 39 2PZ 0.08314 -0.01248 0.02351 -0.00366 0.03855 40 3S -0.31802 0.30675 0.16369 0.54398 -0.64952 41 3PX -0.03941 0.07471 0.12858 0.31940 -0.07868 42 3PY 0.10986 -0.11088 -0.05519 0.07363 0.30368 43 3PZ 0.18505 0.02143 -0.05083 -0.08502 0.05326 44 4XX 0.00441 0.00003 -0.00150 -0.00054 0.00900 45 4YY -0.00095 -0.00304 -0.00356 0.00714 0.00162 46 4ZZ -0.00162 -0.00510 -0.00071 -0.00248 -0.00334 47 4XY -0.00359 0.00419 0.00805 -0.00157 -0.00155 48 4XZ 0.00241 0.01153 0.00553 0.00055 -0.00411 49 4YZ -0.00379 -0.00331 -0.00078 -0.00096 0.00056 50 6 H 1S 0.01651 -0.03815 -0.03373 0.00020 0.03421 51 2S 0.34622 -0.31254 -0.31317 -0.52850 0.62392 52 7 C 1S 0.00129 0.03940 0.02732 -0.03306 -0.06509 53 2S 0.01798 -0.03877 -0.02440 0.03291 0.06883 54 2PX -0.00839 0.03629 0.08613 -0.00001 -0.03366 55 2PY 0.05416 -0.02712 -0.01798 -0.23604 -0.02239 56 2PZ -0.02696 -0.04673 0.00696 -0.01086 0.01314 57 3S -0.22781 -0.66841 -0.48385 0.76547 1.07239 58 3PX 0.13137 0.16767 0.22334 -0.00333 -0.03467 59 3PY 0.05281 -0.13825 -0.09724 -0.73489 -0.06705 60 3PZ -0.03629 -0.01779 -0.08865 -0.01351 0.03648 61 4XX -0.00785 -0.00356 -0.00197 -0.00242 -0.00865 62 4YY 0.00614 0.00046 0.00121 -0.00468 0.00080 63 4ZZ 0.00195 0.01074 0.00639 0.00085 -0.00553 64 4XY -0.00740 -0.00787 -0.00900 0.00207 0.00220 65 4XZ 0.00429 -0.00292 0.00582 0.00191 -0.00296 66 4YZ -0.00176 -0.00040 -0.00294 -0.00099 -0.00364 67 8 H 1S 0.03017 0.00602 0.00832 -0.03265 -0.00092 68 2S 0.22376 0.10704 0.07932 -1.17494 -0.47827 69 9 C 1S 0.00988 0.00248 -0.04072 0.03374 0.00691 70 2S -0.00422 -0.00284 0.03451 -0.01093 -0.00159 71 2PX 0.03809 -0.17962 0.05738 0.00321 -0.05285 72 2PY 0.01043 -0.02015 0.06460 -0.08163 0.01178 73 2PZ -0.01282 -0.14068 0.05497 -0.06906 0.07302 74 3S -0.18412 -0.12988 0.75263 -0.75814 -0.11538 75 3PX 0.18719 -0.47457 0.12969 0.00926 -0.22019 76 3PY -0.00773 -0.04730 0.22220 0.08090 -0.06514 77 3PZ -0.00215 -0.40813 0.04379 -0.18275 0.26708 78 4XX 0.00122 0.00699 -0.00224 0.00422 -0.00385 79 4YY 0.00316 0.00289 -0.00127 -0.00261 -0.00285 80 4ZZ -0.00158 -0.00846 -0.00614 0.00835 0.00809 81 4XY 0.00112 0.00951 0.00305 0.00022 0.00497 82 4XZ 0.00260 0.00322 -0.00361 0.00135 0.00571 83 4YZ -0.00185 0.00660 -0.00014 0.00046 -0.00728 84 10 H 1S 0.00965 0.04833 -0.02429 0.01333 0.02088 85 2S -0.05891 0.89555 -0.59814 0.40679 0.11663 86 11 H 1S -0.00432 -0.01663 0.00285 0.00771 -0.04443 87 2S 0.18784 -0.28765 -0.21980 0.37597 -0.39121 88 12 C 1S -0.00988 0.00248 -0.04072 -0.03374 0.00691 89 2S 0.00422 -0.00284 0.03451 0.01093 -0.00159 90 2PX -0.03808 -0.17962 0.05738 -0.00321 -0.05285 91 2PY 0.01043 0.02015 -0.06461 -0.08162 -0.01178 92 2PZ 0.01283 -0.14068 0.05497 0.06906 0.07302 93 3S 0.18411 -0.12987 0.75265 0.75813 -0.11538 94 3PX -0.18718 -0.47458 0.12969 -0.00926 -0.22019 95 3PY -0.00773 0.04731 -0.22219 0.08090 0.06514 96 3PZ 0.00215 -0.40813 0.04379 0.18275 0.26708 97 4XX -0.00122 0.00699 -0.00224 -0.00422 -0.00385 98 4YY -0.00316 0.00289 -0.00127 0.00261 -0.00285 99 4ZZ 0.00158 -0.00846 -0.00614 -0.00835 0.00809 100 4XY 0.00112 -0.00951 -0.00305 0.00022 -0.00497 101 4XZ -0.00260 0.00322 -0.00361 -0.00135 0.00571 102 4YZ -0.00185 -0.00660 0.00014 0.00046 0.00728 103 13 H 1S -0.00965 0.04833 -0.02429 -0.01333 0.02088 104 2S 0.05889 0.89555 -0.59815 -0.40679 0.11663 105 14 H 1S 0.00432 -0.01663 0.00285 -0.00771 -0.04443 106 2S -0.18783 -0.28765 -0.21981 -0.37597 -0.39121 107 15 C 1S 0.00000 -0.01330 0.02562 0.00000 0.07148 108 2S 0.00000 0.01589 -0.03794 0.00000 -0.11105 109 2PX 0.00000 0.06045 0.13784 0.00000 0.27147 110 2PY 0.40457 0.00000 0.00000 0.08575 0.00000 111 2PZ 0.00000 0.04254 0.06342 0.00000 0.09107 112 3S 0.00000 0.17267 -0.39382 0.00000 -1.13190 113 3PX -0.00001 0.27813 0.38235 0.00000 0.68638 114 3PY 0.95137 0.00001 0.00001 0.29119 0.00000 115 3PZ 0.00000 0.14668 0.10650 0.00000 0.22004 116 4XX 0.00000 0.00859 0.01280 0.00000 0.00682 117 4YY 0.00000 -0.01346 -0.01011 0.00000 0.00266 118 4ZZ 0.00000 0.00119 0.00603 0.00000 0.00506 119 4XY -0.02420 0.00000 0.00000 -0.00275 0.00000 120 4XZ 0.00000 0.00303 -0.00146 0.00000 0.00232 121 4YZ 0.01709 0.00000 0.00000 0.00482 0.00000 122 16 C 1S -0.00605 -0.00171 0.03445 0.00715 0.01694 123 2S 0.03558 -0.03085 -0.06325 0.00773 -0.03006 124 2PX -0.18558 0.13463 0.19431 -0.02894 -0.02382 125 2PY 0.15348 0.01779 -0.06627 -0.06388 0.00181 126 2PZ 0.06724 -0.13446 0.13078 0.07892 -0.09642 127 3S -0.13159 0.31461 -0.47726 -0.31590 -0.17767 128 3PX -0.31759 0.41154 0.42806 -0.07049 -0.17054 129 3PY 0.31436 0.08472 -0.18322 0.06163 -0.06750 130 3PZ -0.02867 -0.23007 0.36775 0.24406 -0.21397 131 4XX -0.00646 0.00590 0.00781 0.00571 0.00482 132 4YY 0.01316 -0.00691 -0.00303 -0.00490 -0.00634 133 4ZZ -0.00621 -0.00330 -0.00088 0.00244 0.00534 134 4XY -0.00765 -0.00966 -0.01328 -0.00378 0.00219 135 4XZ 0.00340 -0.01118 -0.01574 0.00269 0.00397 136 4YZ 0.00299 0.00316 -0.00806 0.00018 0.00682 137 17 C 1S 0.00605 -0.00171 0.03445 -0.00715 0.01694 138 2S -0.03558 -0.03085 -0.06325 -0.00773 -0.03006 139 2PX 0.18558 0.13463 0.19431 0.02894 -0.02382 140 2PY 0.15348 -0.01778 0.06627 -0.06388 -0.00181 141 2PZ -0.06724 -0.13446 0.13077 -0.07892 -0.09642 142 3S 0.13159 0.31461 -0.47726 0.31590 -0.17766 143 3PX 0.31758 0.41154 0.42807 0.07048 -0.17053 144 3PY 0.31436 -0.08472 0.18322 0.06163 0.06750 145 3PZ 0.02867 -0.23007 0.36775 -0.24406 -0.21397 146 4XX 0.00646 0.00590 0.00781 -0.00571 0.00482 147 4YY -0.01316 -0.00691 -0.00303 0.00490 -0.00634 148 4ZZ 0.00621 -0.00330 -0.00088 -0.00244 0.00534 149 4XY -0.00765 0.00966 0.01328 -0.00378 -0.00219 150 4XZ -0.00340 -0.01118 -0.01574 -0.00269 0.00397 151 4YZ 0.00299 -0.00316 0.00806 0.00018 -0.00682 152 18 H 1S 0.00000 0.04446 0.05219 0.00000 0.05714 153 2S -0.00001 0.30742 0.74187 -0.00001 1.51394 154 19 H 1S -0.03641 -0.03567 0.01903 0.00095 0.00058 155 2S -0.21094 -0.45951 0.78250 0.36817 -0.16738 156 20 H 1S 0.03641 -0.03567 0.01903 -0.00095 0.00058 157 2S 0.21094 -0.45950 0.78250 -0.36818 -0.16738 158 21 H 1S 0.00000 0.00233 0.02820 0.00000 0.02133 159 2S 0.00000 -0.30270 -0.00380 0.00000 0.10018 160 22 O 1S -0.07435 -0.02149 -0.02635 -0.02029 -0.00853 161 2S 0.11014 0.03772 0.03977 0.03447 0.00996 162 2PX -0.03474 0.10053 0.08682 -0.01858 0.00169 163 2PY 0.09520 0.00674 0.01993 0.01276 0.00471 164 2PZ 0.09039 -0.09524 -0.10710 0.04830 0.02209 165 3S 0.84276 0.22428 0.29371 0.23838 0.09050 166 3PX -0.07592 0.16047 0.12170 -0.02476 -0.05839 167 3PY 0.21374 0.03654 0.02654 0.06678 0.01498 168 3PZ 0.13958 -0.14258 -0.19472 0.07890 0.01584 169 4XX -0.03481 -0.00538 -0.01012 -0.00279 -0.00874 170 4YY -0.01254 -0.00225 -0.00523 -0.00311 -0.00492 171 4ZZ -0.02683 -0.00646 -0.01271 -0.00721 -0.00025 172 4XY 0.00390 0.00164 0.00654 -0.00257 0.00411 173 4XZ 0.01077 0.00080 0.00568 -0.00061 0.00521 174 4YZ 0.00184 0.00184 0.00458 0.00373 0.00116 175 23 O 1S 0.07435 -0.02148 -0.02635 0.02029 -0.00853 176 2S -0.11014 0.03772 0.03977 -0.03447 0.00996 177 2PX 0.03474 0.10053 0.08682 0.01858 0.00169 178 2PY 0.09520 -0.00674 -0.01993 0.01276 -0.00471 179 2PZ -0.09039 -0.09524 -0.10711 -0.04830 0.02209 180 3S -0.84276 0.22426 0.29370 -0.23839 0.09049 181 3PX 0.07592 0.16048 0.12171 0.02476 -0.05839 182 3PY 0.21374 -0.03654 -0.02654 0.06678 -0.01498 183 3PZ -0.13958 -0.14258 -0.19472 -0.07889 0.01584 184 4XX 0.03481 -0.00538 -0.01011 0.00279 -0.00874 185 4YY 0.01254 -0.00225 -0.00523 0.00311 -0.00492 186 4ZZ 0.02683 -0.00646 -0.01271 0.00721 -0.00025 187 4XY 0.00390 -0.00164 -0.00654 -0.00257 -0.00411 188 4XZ -0.01077 0.00080 0.00568 0.00061 0.00521 189 4YZ 0.00184 -0.00184 -0.00458 0.00373 -0.00116 51 52 53 54 55 V V V V V Eigenvalues -- 0.17104 0.17111 0.17182 0.19828 0.20077 1 1 C 1S -0.00885 -0.06597 -0.00586 -0.01772 0.05523 2 2S 0.03142 0.07479 0.04620 0.00517 -0.10647 3 2PX 0.11132 0.03762 0.03265 0.11235 0.00109 4 2PY 0.00286 0.01778 -0.01315 -0.01880 -0.11433 5 2PZ -0.01868 0.08726 -0.05151 0.22838 -0.00164 6 3S 0.00650 1.10204 -0.15260 0.36376 -0.62415 7 3PX 0.24276 0.15538 0.11231 0.30770 -0.07969 8 3PY 0.17172 0.16593 0.18538 -0.19277 -0.72487 9 3PZ 0.09015 0.28663 -0.38241 0.84404 0.00889 10 4XX -0.01013 -0.00870 -0.00027 0.00367 0.00214 11 4YY 0.00244 0.00311 0.00408 -0.00049 -0.00050 12 4ZZ 0.00721 -0.00490 -0.00282 -0.00874 0.00619 13 4XY 0.00850 0.00683 -0.00087 0.00357 -0.00432 14 4XZ 0.00915 0.00102 0.00238 0.00514 0.00321 15 4YZ 0.00241 0.00445 -0.01548 0.00920 0.00121 16 2 H 1S 0.00346 0.00705 0.00639 0.00197 0.05783 17 2S -0.14838 -0.52355 -0.09714 0.05753 1.06949 18 3 C 1S 0.06818 0.02544 0.04519 -0.00011 -0.04623 19 2S -0.11163 -0.05997 -0.07639 0.01301 0.10691 20 2PX -0.06026 0.05511 -0.01894 0.00553 0.07301 21 2PY -0.06919 -0.03828 -0.03212 0.01771 0.02443 22 2PZ -0.02782 0.00271 0.08351 -0.03992 -0.01305 23 3S -0.79748 -0.37757 -0.56087 -0.00178 0.30138 24 3PX -0.42082 0.10852 -0.30948 0.03079 0.50506 25 3PY -0.31355 -0.21019 -0.24628 0.02755 0.43146 26 3PZ 0.13663 -0.07524 0.23228 -0.15889 -0.20486 27 4XX 0.00468 0.00652 -0.00084 -0.00198 0.00250 28 4YY 0.00946 -0.00665 0.00855 -0.00010 -0.01168 29 4ZZ 0.00161 -0.00190 0.00088 0.00481 0.00209 30 4XY -0.00505 -0.00514 -0.00193 0.00519 0.00637 31 4XZ -0.00153 -0.00044 -0.00294 -0.00681 0.00071 32 4YZ 0.00006 0.00641 0.00359 0.01228 -0.00239 33 4 H 1S 0.04310 -0.00954 0.02250 0.00713 -0.01466 34 2S 0.99527 0.16183 0.74051 -0.11248 -0.89586 35 5 C 1S -0.06818 0.02541 -0.04519 -0.00011 0.04623 36 2S 0.11165 -0.05992 0.07640 0.01301 -0.10691 37 2PX 0.06025 0.05513 0.01893 0.00553 -0.07301 38 2PY -0.06920 0.03825 -0.03213 -0.01771 0.02443 39 2PZ 0.02782 0.00271 -0.08351 -0.03992 0.01305 40 3S 0.79761 -0.37721 0.56093 -0.00178 -0.30138 41 3PX 0.42079 0.10872 0.30946 0.03079 -0.50506 42 3PY -0.31362 0.21005 -0.24632 -0.02755 0.43146 43 3PZ -0.13660 -0.07532 -0.23227 -0.15889 0.20486 44 4XX -0.00468 0.00652 0.00084 -0.00198 -0.00249 45 4YY -0.00946 -0.00666 -0.00855 -0.00010 0.01168 46 4ZZ -0.00161 -0.00190 -0.00088 0.00481 -0.00209 47 4XY -0.00506 0.00514 -0.00193 -0.00519 0.00637 48 4XZ 0.00153 -0.00044 0.00294 -0.00681 -0.00071 49 4YZ 0.00006 -0.00641 0.00359 -0.01228 -0.00239 50 6 H 1S -0.04310 -0.00956 -0.02250 0.00713 0.01466 51 2S -0.99533 0.16138 -0.74054 -0.11248 0.89585 52 7 C 1S 0.00887 -0.06597 0.00587 -0.01772 -0.05523 53 2S -0.03144 0.07477 -0.04621 0.00517 0.10647 54 2PX -0.11133 0.03757 -0.03265 0.11235 -0.00109 55 2PY 0.00286 -0.01779 -0.01315 0.01880 -0.11432 56 2PZ 0.01865 0.08728 0.05150 0.22838 0.00164 57 3S -0.00688 1.10206 0.15242 0.36375 0.62416 58 3PX -0.24281 0.15528 -0.11234 0.30770 0.07969 59 3PY 0.17178 -0.16584 0.18540 0.19277 -0.72486 60 3PZ -0.09025 0.28666 0.38237 0.84404 -0.00888 61 4XX 0.01013 -0.00870 0.00027 0.00367 -0.00214 62 4YY -0.00244 0.00311 -0.00408 -0.00049 0.00050 63 4ZZ -0.00720 -0.00490 0.00282 -0.00874 -0.00619 64 4XY 0.00850 -0.00683 -0.00087 -0.00357 -0.00432 65 4XZ -0.00915 0.00101 -0.00238 0.00514 -0.00321 66 4YZ 0.00241 -0.00445 -0.01548 -0.00920 0.00121 67 8 H 1S -0.00347 0.00705 -0.00639 0.00197 -0.05783 68 2S 0.14856 -0.52348 0.09722 0.05753 -1.06948 69 9 C 1S -0.00235 0.03925 -0.10113 0.04274 -0.06928 70 2S 0.01340 -0.02834 0.08466 -0.04120 0.08487 71 2PX 0.05308 -0.07242 0.01514 0.01743 0.03144 72 2PY 0.03236 -0.05332 -0.06511 -0.05860 0.00823 73 2PZ -0.00958 0.02620 0.08408 0.10499 0.05029 74 3S 0.00413 -0.74650 1.95799 -0.82830 0.92354 75 3PX 0.09032 -0.20266 0.07165 -0.07608 0.15283 76 3PY 0.03052 -0.28164 -0.47533 -0.27171 0.11704 77 3PZ 0.01532 0.23569 0.15006 0.51562 0.23187 78 4XX -0.00108 -0.00625 -0.00153 -0.00426 -0.00119 79 4YY 0.00324 -0.00066 -0.01862 -0.00006 -0.01134 80 4ZZ -0.00004 0.01462 0.00291 0.01067 -0.00838 81 4XY 0.00354 0.00477 0.00036 0.00666 0.00068 82 4XZ -0.00672 -0.00365 -0.00078 -0.00532 -0.00168 83 4YZ 0.00052 -0.00993 0.00282 -0.01513 0.00379 84 10 H 1S -0.02762 -0.00635 -0.00566 -0.03664 -0.02878 85 2S -0.21098 0.41691 -0.70639 0.01532 -0.71922 86 11 H 1S 0.01815 -0.02103 0.00336 -0.03333 -0.01478 87 2S 0.14099 0.00414 -0.53814 0.06441 -0.40439 88 12 C 1S 0.00234 0.03926 0.10112 0.04275 0.06929 89 2S -0.01339 -0.02836 -0.08466 -0.04120 -0.08487 90 2PX -0.05306 -0.07244 -0.01513 0.01743 -0.03144 91 2PY 0.03234 0.05332 -0.06512 0.05859 0.00823 92 2PZ 0.00957 0.02619 -0.08408 0.10499 -0.05029 93 3S -0.00387 -0.74680 -1.95787 -0.82830 -0.92354 94 3PX -0.09025 -0.20270 -0.07161 -0.07608 -0.15283 95 3PY 0.03042 0.28158 -0.47537 0.27170 0.11704 96 3PZ -0.01540 0.23566 -0.15010 0.51562 -0.23186 97 4XX 0.00108 -0.00625 0.00153 -0.00426 0.00119 98 4YY -0.00324 -0.00066 0.01862 -0.00006 0.01134 99 4ZZ 0.00003 0.01462 -0.00292 0.01067 0.00838 100 4XY 0.00355 -0.00477 0.00037 -0.00666 0.00068 101 4XZ 0.00672 -0.00365 0.00078 -0.00532 0.00168 102 4YZ 0.00052 0.00993 0.00282 0.01513 0.00379 103 13 H 1S 0.02762 -0.00634 0.00566 -0.03664 0.02878 104 2S 0.21083 0.41709 0.70632 0.01532 0.71922 105 14 H 1S -0.01815 -0.02104 -0.00336 -0.03333 0.01478 106 2S -0.14099 0.00418 0.53814 0.06440 0.40439 107 15 C 1S 0.00000 0.02159 0.00000 -0.10042 0.00000 108 2S 0.00000 -0.02853 0.00000 0.18715 0.00000 109 2PX 0.00005 -0.27395 0.00002 0.19710 0.00000 110 2PY 0.05710 0.00002 0.10998 0.00000 0.03530 111 2PZ 0.00001 -0.03008 0.00000 -0.15120 0.00000 112 3S 0.00002 -0.11327 0.00001 1.16699 -0.00001 113 3PX 0.00013 -0.77093 0.00006 0.62640 0.00000 114 3PY 0.23234 0.00005 0.10885 0.00000 -0.04571 115 3PZ 0.00002 -0.09904 0.00001 -0.43715 0.00000 116 4XX 0.00000 0.00111 0.00000 0.00640 0.00000 117 4YY 0.00000 0.00089 0.00000 -0.01680 0.00000 118 4ZZ 0.00000 -0.00009 0.00000 0.00544 0.00000 119 4XY -0.00538 0.00000 -0.00538 0.00000 -0.00560 120 4XZ 0.00000 -0.01252 0.00000 0.02374 0.00000 121 4YZ 0.00713 0.00000 0.00393 0.00000 -0.00017 122 16 C 1S -0.07475 0.04247 0.04716 -0.02654 -0.03851 123 2S 0.09387 -0.06289 -0.05698 0.03001 0.08332 124 2PX 0.02801 0.09661 -0.04889 0.08084 0.02612 125 2PY 0.00060 -0.03480 0.07744 0.04060 0.01481 126 2PZ -0.15659 0.01488 0.09155 0.01753 -0.07823 127 3S 1.28147 -0.63872 -0.73555 0.56995 0.28752 128 3PX 0.11776 0.27782 -0.16551 0.25365 0.06484 129 3PY -0.14408 -0.30488 0.24965 0.26736 0.30787 130 3PZ -0.51107 0.03226 0.46132 0.00409 -0.43702 131 4XX 0.00096 0.00905 0.00526 -0.01015 -0.00592 132 4YY -0.00956 -0.01354 0.01338 0.00611 -0.00681 133 4ZZ -0.00593 0.00357 -0.00220 0.00408 -0.00218 134 4XY -0.00038 -0.00720 -0.00230 -0.02176 -0.00138 135 4XZ 0.00059 -0.00441 -0.00059 0.00114 -0.00293 136 4YZ -0.00520 0.00720 0.00165 -0.00529 -0.00362 137 17 C 1S 0.07474 0.04249 -0.04717 -0.02654 0.03851 138 2S -0.09385 -0.06291 0.05699 0.03001 -0.08332 139 2PX -0.02804 0.09661 0.04887 0.08084 -0.02612 140 2PY 0.00059 0.03481 0.07744 -0.04060 0.01481 141 2PZ 0.15658 0.01492 -0.09155 0.01753 0.07823 142 3S -1.28126 -0.63905 0.73565 0.56995 -0.28752 143 3PX -0.11786 0.27781 0.16547 0.25366 -0.06484 144 3PY -0.14419 0.30486 0.24961 -0.26736 0.30787 145 3PZ 0.51106 0.03236 -0.46133 0.00409 0.43702 146 4XX -0.00096 0.00905 -0.00526 -0.01015 0.00592 147 4YY 0.00956 -0.01354 -0.01337 0.00611 0.00681 148 4ZZ 0.00593 0.00358 0.00219 0.00408 0.00218 149 4XY -0.00038 0.00720 -0.00230 0.02176 -0.00138 150 4XZ -0.00059 -0.00441 0.00059 0.00114 0.00293 151 4YZ -0.00520 -0.00721 0.00165 0.00529 -0.00362 152 18 H 1S 0.00000 -0.01980 0.00000 0.03833 0.00000 153 2S 0.00015 -0.86497 0.00007 -0.06916 0.00000 154 19 H 1S -0.04361 0.02256 0.00288 0.01493 -0.03327 155 2S -1.05207 0.51058 0.56420 -0.20915 -0.72114 156 20 H 1S 0.04360 0.02257 -0.00288 0.01493 0.03327 157 2S 1.05190 0.51086 -0.56428 -0.20914 0.72114 158 21 H 1S 0.00000 0.00988 0.00000 0.02231 0.00000 159 2S -0.00007 0.42344 -0.00003 -0.25687 0.00000 160 22 O 1S -0.00723 -0.04898 -0.01146 0.04542 0.00178 161 2S -0.00450 0.07514 0.00135 -0.04772 0.00652 162 2PX -0.03237 0.11104 -0.03584 0.05202 0.00474 163 2PY 0.05385 0.10401 0.00945 -0.17512 0.01171 164 2PZ 0.00863 -0.00706 -0.00255 -0.07680 -0.02052 165 3S 0.13358 0.62403 0.19957 -0.62908 -0.07260 166 3PX -0.06327 0.23566 0.01736 0.07883 -0.01749 167 3PY 0.07990 0.21751 0.01114 -0.35330 -0.02508 168 3PZ -0.00800 -0.02107 0.02761 -0.14031 -0.05230 169 4XX -0.01066 -0.00927 -0.00630 0.02139 -0.00169 170 4YY -0.00272 -0.01228 -0.00933 0.01834 0.00104 171 4ZZ -0.00908 -0.01650 -0.00728 0.01954 0.00762 172 4XY -0.00282 0.00316 0.00404 -0.00968 -0.00036 173 4XZ 0.00660 -0.00359 0.00366 0.00542 0.00515 174 4YZ 0.00289 -0.00290 -0.00593 0.00814 -0.00170 175 23 O 1S 0.00725 -0.04897 0.01147 0.04542 -0.00178 176 2S 0.00447 0.07514 -0.00136 -0.04772 -0.00652 177 2PX 0.03233 0.11106 0.03583 0.05202 -0.00474 178 2PY 0.05388 -0.10399 0.00947 0.17512 0.01170 179 2PZ -0.00862 -0.00706 0.00255 -0.07680 0.02052 180 3S -0.13379 0.62395 -0.19967 -0.62909 0.07261 181 3PX 0.06319 0.23568 -0.01740 0.07883 0.01748 182 3PY 0.07997 -0.21748 0.01117 0.35330 -0.02508 183 3PZ 0.00801 -0.02108 -0.02761 -0.14031 0.05230 184 4XX 0.01067 -0.00927 0.00630 0.02139 0.00169 185 4YY 0.00272 -0.01228 0.00933 0.01834 -0.00104 186 4ZZ 0.00908 -0.01650 0.00728 0.01954 -0.00762 187 4XY -0.00282 -0.00316 0.00404 0.00968 -0.00036 188 4XZ -0.00660 -0.00360 -0.00366 0.00542 -0.00515 189 4YZ 0.00288 0.00290 -0.00593 -0.00814 -0.00170 56 57 58 59 60 V V V V V Eigenvalues -- 0.21004 0.21294 0.22476 0.22575 0.24148 1 1 C 1S -0.01413 -0.01316 0.06409 -0.00083 0.05018 2 2S 0.00806 0.01996 -0.05871 0.00819 -0.04678 3 2PX -0.11008 0.25017 -0.01115 -0.03492 0.03421 4 2PY -0.20212 -0.07935 0.07344 -0.00300 0.00863 5 2PZ 0.09916 -0.02487 0.16832 0.00226 -0.02860 6 3S 0.23857 0.23852 -1.15764 0.01604 -1.15189 7 3PX -0.45170 1.10407 0.20933 0.17077 0.16289 8 3PY -0.88696 -0.41242 0.33848 0.02484 -0.06897 9 3PZ 0.40254 -0.12609 0.49927 0.06906 -0.00215 10 4XX -0.00211 -0.00181 0.01613 0.00307 0.00891 11 4YY 0.00412 0.00136 -0.00601 0.00390 -0.02088 12 4ZZ -0.00304 -0.00106 0.00224 -0.00607 0.01754 13 4XY -0.00206 0.01206 0.00119 0.00672 -0.00629 14 4XZ -0.00219 0.00902 -0.00047 -0.01711 0.00163 15 4YZ 0.00465 -0.00596 0.00913 -0.00102 0.00818 16 2 H 1S 0.04287 0.01292 -0.02207 0.02150 -0.10970 17 2S 0.93260 0.29548 0.02374 0.01834 0.17420 18 3 C 1S -0.02956 0.04069 -0.02660 0.00166 0.00343 19 2S 0.05909 -0.00707 0.05511 0.01165 -0.01621 20 2PX 0.09560 0.09634 -0.12080 -0.05532 -0.08618 21 2PY 0.13163 -0.08740 -0.01004 0.03483 0.03241 22 2PZ -0.03438 -0.11160 0.05425 -0.00189 0.06700 23 3S 0.70747 -0.98178 0.35495 -0.25445 -0.21960 24 3PX 0.25444 0.48662 -0.41193 -0.07184 -0.43194 25 3PY 0.44936 -0.33534 0.14544 0.13809 0.16438 26 3PZ -0.13824 -0.33175 0.13674 0.07707 0.26425 27 4XX 0.01023 0.00225 -0.01389 -0.00142 -0.00561 28 4YY -0.00371 0.00179 0.01075 0.00463 0.00413 29 4ZZ -0.00339 0.00661 0.00174 -0.00414 -0.00321 30 4XY 0.00927 -0.01653 0.01700 -0.00196 -0.00543 31 4XZ -0.00741 -0.01078 0.00883 0.00324 0.00657 32 4YZ -0.00264 0.01609 0.00079 -0.00125 0.00367 33 4 H 1S 0.03367 -0.04711 0.01151 -0.01394 -0.02934 34 2S -0.86574 -0.05027 0.20882 0.06252 0.37318 35 5 C 1S -0.02956 0.04069 -0.02661 -0.00166 -0.00343 36 2S 0.05909 -0.00707 0.05511 -0.01166 0.01621 37 2PX 0.09560 0.09634 -0.12080 0.05533 0.08618 38 2PY -0.13163 0.08740 0.01004 0.03483 0.03241 39 2PZ -0.03438 -0.11160 0.05425 0.00189 -0.06700 40 3S 0.70747 -0.98178 0.35496 0.25445 0.21959 41 3PX 0.25444 0.48662 -0.41193 0.07185 0.43195 42 3PY -0.44937 0.33534 -0.14544 0.13809 0.16438 43 3PZ -0.13824 -0.33175 0.13673 -0.07707 -0.26425 44 4XX 0.01023 0.00225 -0.01389 0.00142 0.00561 45 4YY -0.00371 0.00179 0.01075 -0.00463 -0.00413 46 4ZZ -0.00339 0.00661 0.00174 0.00414 0.00321 47 4XY -0.00927 0.01653 -0.01700 -0.00196 -0.00543 48 4XZ -0.00741 -0.01078 0.00883 -0.00324 -0.00657 49 4YZ 0.00264 -0.01609 -0.00079 -0.00125 0.00367 50 6 H 1S 0.03367 -0.04711 0.01151 0.01394 0.02934 51 2S -0.86575 -0.05027 0.20881 -0.06253 -0.37319 52 7 C 1S -0.01413 -0.01316 0.06409 0.00083 -0.05018 53 2S 0.00806 0.01996 -0.05871 -0.00819 0.04678 54 2PX -0.11008 0.25017 -0.01115 0.03492 -0.03421 55 2PY 0.20212 0.07935 -0.07344 -0.00300 0.00864 56 2PZ 0.09916 -0.02487 0.16832 -0.00227 0.02860 57 3S 0.23856 0.23851 -1.15765 -0.01601 1.15190 58 3PX -0.45171 1.10407 0.20933 -0.17078 -0.16289 59 3PY 0.88697 0.41242 -0.33848 0.02485 -0.06896 60 3PZ 0.40254 -0.12609 0.49926 -0.06908 0.00215 61 4XX -0.00211 -0.00181 0.01613 -0.00307 -0.00891 62 4YY 0.00412 0.00136 -0.00601 -0.00390 0.02088 63 4ZZ -0.00304 -0.00106 0.00224 0.00607 -0.01754 64 4XY 0.00206 -0.01206 -0.00119 0.00672 -0.00629 65 4XZ -0.00219 0.00902 -0.00047 0.01711 -0.00163 66 4YZ -0.00465 0.00596 -0.00913 -0.00102 0.00818 67 8 H 1S 0.04287 0.01292 -0.02207 -0.02150 0.10970 68 2S 0.93261 0.29549 0.02374 -0.01835 -0.17419 69 9 C 1S 0.02301 0.00906 -0.02359 -0.01966 0.02611 70 2S -0.01118 -0.01071 0.02778 0.02062 -0.02185 71 2PX -0.00876 -0.00403 -0.07212 -0.30363 -0.07865 72 2PY -0.03275 -0.00217 0.01843 -0.04714 0.29434 73 2PZ 0.07831 -0.02558 0.07531 0.02198 -0.04046 74 3S -0.45373 -0.10835 0.40865 0.36539 -0.54356 75 3PX 0.03823 -0.15647 -0.29455 -1.22052 -0.30105 76 3PY -0.02485 0.03236 0.05929 -0.22646 1.24236 77 3PZ 0.53543 0.01052 0.08336 0.02123 -0.16191 78 4XX -0.01443 -0.00033 -0.00178 0.00110 -0.00676 79 4YY 0.00176 -0.00196 0.00368 -0.00582 0.02291 80 4ZZ 0.01672 0.00476 -0.00693 0.00225 -0.01363 81 4XY -0.00346 0.01030 0.01243 -0.00821 -0.00232 82 4XZ 0.00204 -0.01146 0.00595 0.00439 -0.00517 83 4YZ -0.00278 0.00770 -0.01460 0.00096 -0.00156 84 10 H 1S -0.02164 -0.00770 0.00995 0.04288 -0.04981 85 2S -0.12196 0.10219 -0.02641 1.04639 -0.01096 86 11 H 1S -0.03867 0.03115 -0.07246 -0.03860 -0.02839 87 2S -0.07883 0.06956 -0.68401 -1.26668 -0.56928 88 12 C 1S 0.02300 0.00906 -0.02359 0.01966 -0.02611 89 2S -0.01118 -0.01071 0.02778 -0.02062 0.02185 90 2PX -0.00876 -0.00403 -0.07211 0.30364 0.07864 91 2PY 0.03274 0.00217 -0.01843 -0.04714 0.29434 92 2PZ 0.07831 -0.02558 0.07531 -0.02198 0.04046 93 3S -0.45372 -0.10835 0.40863 -0.36540 0.54356 94 3PX 0.03823 -0.15646 -0.29451 1.22053 0.30104 95 3PY 0.02485 -0.03236 -0.05931 -0.22645 1.24235 96 3PZ 0.53543 0.01052 0.08336 -0.02123 0.16193 97 4XX -0.01443 -0.00033 -0.00178 -0.00110 0.00676 98 4YY 0.00176 -0.00196 0.00368 0.00582 -0.02291 99 4ZZ 0.01672 0.00476 -0.00693 -0.00225 0.01363 100 4XY 0.00346 -0.01030 -0.01243 -0.00821 -0.00232 101 4XZ 0.00204 -0.01146 0.00595 -0.00439 0.00517 102 4YZ 0.00278 -0.00770 0.01460 0.00096 -0.00156 103 13 H 1S -0.02164 -0.00770 0.00995 -0.04288 0.04981 104 2S -0.12197 0.10218 -0.02644 -1.04638 0.01096 105 14 H 1S -0.03867 0.03115 -0.07246 0.03860 0.02839 106 2S -0.07883 0.06956 -0.68397 1.26671 0.56926 107 15 C 1S 0.05446 0.04636 0.07741 0.00000 0.00000 108 2S -0.07370 -0.04900 -0.10443 0.00000 0.00000 109 2PX 0.01055 -0.03678 -0.07881 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.08167 0.08479 111 2PZ 0.10471 0.10946 -0.18582 0.00000 0.00000 112 3S -0.77985 -0.67789 -1.26775 0.00002 0.00000 113 3PX -0.12606 -0.18689 -0.40951 0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 0.10302 -0.21294 115 3PZ 0.29788 0.49182 -0.35866 0.00001 -0.00001 116 4XX -0.00617 0.00030 -0.00860 0.00000 0.00000 117 4YY 0.01035 0.01594 0.01034 0.00000 0.00000 118 4ZZ 0.00204 -0.01327 0.00699 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 -0.01101 -0.00542 120 4XZ -0.01460 -0.00630 -0.00476 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00518 -0.00434 122 16 C 1S 0.01604 -0.05702 -0.05349 -0.03156 0.02622 123 2S -0.02643 0.08251 0.06274 0.02740 -0.02981 124 2PX -0.00574 -0.04125 0.03812 -0.10890 0.07793 125 2PY 0.02651 0.10715 0.10125 -0.05038 0.22239 126 2PZ -0.09435 0.06645 0.07214 -0.04583 0.06067 127 3S -0.25269 0.95149 0.91675 0.66919 -0.48081 128 3PX -0.15743 -0.07658 0.32023 -0.17217 0.34901 129 3PY -0.00073 0.40671 0.26639 -0.17714 0.84532 130 3PZ -0.38865 0.33918 0.26005 -0.12614 0.21258 131 4XX 0.00522 -0.00420 -0.01746 -0.00600 -0.00241 132 4YY -0.01173 0.00044 0.00076 -0.00710 0.01760 133 4ZZ 0.00291 -0.00195 0.00551 0.00965 -0.01163 134 4XY -0.00516 0.00215 -0.00007 -0.00424 0.00252 135 4XZ 0.00599 0.00340 -0.00496 0.00810 -0.00660 136 4YZ 0.00719 -0.02826 -0.00920 -0.00033 0.00220 137 17 C 1S 0.01604 -0.05702 -0.05349 0.03157 -0.02622 138 2S -0.02643 0.08251 0.06274 -0.02740 0.02981 139 2PX -0.00574 -0.04124 0.03812 0.10890 -0.07793 140 2PY -0.02651 -0.10715 -0.10126 -0.05038 0.22239 141 2PZ -0.09435 0.06645 0.07214 0.04583 -0.06067 142 3S -0.25269 0.95149 0.91673 -0.66923 0.48081 143 3PX -0.15743 -0.07658 0.32023 0.17216 -0.34901 144 3PY 0.00072 -0.40671 -0.26640 -0.17713 0.84532 145 3PZ -0.38866 0.33918 0.26006 0.12614 -0.21258 146 4XX 0.00522 -0.00420 -0.01746 0.00600 0.00241 147 4YY -0.01173 0.00044 0.00076 0.00710 -0.01760 148 4ZZ 0.00291 -0.00195 0.00551 -0.00965 0.01163 149 4XY 0.00516 -0.00215 0.00007 -0.00424 0.00252 150 4XZ 0.00599 0.00340 -0.00496 -0.00810 0.00660 151 4YZ -0.00719 0.02826 0.00920 -0.00033 0.00220 152 18 H 1S -0.01491 -0.02044 -0.04486 0.00000 0.00000 153 2S 0.41803 0.26783 -0.05933 0.00000 0.00000 154 19 H 1S 0.00749 0.06365 0.03840 0.01468 -0.03345 155 2S -0.25835 -0.18493 -0.15044 -0.30936 -0.00576 156 20 H 1S 0.00748 0.06365 0.03840 -0.01468 0.03345 157 2S -0.25836 -0.18493 -0.15043 0.30937 0.00576 158 21 H 1S 0.00210 -0.05634 0.05964 0.00000 0.00000 159 2S 0.06122 -0.22329 1.29746 -0.00002 0.00001 160 22 O 1S -0.02771 -0.00189 -0.00694 -0.01548 0.00509 161 2S 0.03510 0.01697 -0.00922 0.01726 0.00195 162 2PX 0.01065 -0.12707 -0.09886 0.01435 0.00168 163 2PY 0.12043 0.07068 0.07175 0.07164 -0.04216 164 2PZ 0.04202 0.06184 0.05455 -0.04003 0.00661 165 3S 0.38346 -0.02491 0.17135 0.21797 -0.15186 166 3PX 0.00629 -0.32022 -0.15807 0.04950 0.03787 167 3PY 0.21649 0.20355 0.19238 0.08582 -0.12447 168 3PZ 0.07546 0.12552 0.11807 -0.05231 0.01771 169 4XX -0.01326 0.00342 0.00076 -0.01212 0.00115 170 4YY -0.00769 0.00542 -0.00435 -0.00210 -0.00261 171 4ZZ -0.01003 0.00337 -0.01638 -0.00738 0.01026 172 4XY 0.00040 0.00620 -0.00163 -0.00121 0.01193 173 4XZ -0.00283 -0.01080 -0.00247 0.00455 0.00480 174 4YZ -0.00267 0.00648 0.00020 -0.00246 -0.00788 175 23 O 1S -0.02771 -0.00189 -0.00694 0.01548 -0.00509 176 2S 0.03510 0.01697 -0.00922 -0.01726 -0.00195 177 2PX 0.01065 -0.12707 -0.09886 -0.01435 -0.00168 178 2PY -0.12043 -0.07068 -0.07175 0.07164 -0.04216 179 2PZ 0.04202 0.06184 0.05455 0.04003 -0.00661 180 3S 0.38346 -0.02491 0.17135 -0.21798 0.15186 181 3PX 0.00629 -0.32022 -0.15807 -0.04950 -0.03786 182 3PY -0.21649 -0.20355 -0.19237 0.08582 -0.12446 183 3PZ 0.07546 0.12552 0.11807 0.05231 -0.01771 184 4XX -0.01326 0.00342 0.00076 0.01212 -0.00115 185 4YY -0.00769 0.00542 -0.00435 0.00210 0.00261 186 4ZZ -0.01003 0.00337 -0.01638 0.00738 -0.01026 187 4XY -0.00040 -0.00620 0.00163 -0.00121 0.01193 188 4XZ -0.00283 -0.01080 -0.00247 -0.00455 -0.00480 189 4YZ 0.00267 -0.00648 -0.00020 -0.00246 -0.00788 61 62 63 64 65 V V V V V Eigenvalues -- 0.24397 0.25304 0.27978 0.31427 0.34448 1 1 C 1S -0.02846 0.01699 -0.05129 -0.02963 -0.03927 2 2S 0.02646 -0.02030 0.05172 0.04319 0.02006 3 2PX 0.07491 -0.00262 -0.07140 -0.06331 0.19977 4 2PY -0.12250 0.01559 -0.09083 -0.04483 -0.05293 5 2PZ -0.14416 -0.04861 0.03883 -0.14071 0.19704 6 3S 0.51357 -0.38487 1.06801 0.47845 1.08307 7 3PX 0.20270 -0.06780 -0.76870 -0.40108 1.11444 8 3PY -0.52693 0.07777 -0.41812 0.02366 -0.47421 9 3PZ -0.54316 -0.36705 0.31091 -0.41592 0.79319 10 4XX -0.00964 -0.00293 0.00136 -0.02650 -0.00667 11 4YY 0.00089 -0.00511 0.00604 0.01008 0.00719 12 4ZZ 0.00240 0.00888 -0.01204 0.01182 -0.00320 13 4XY 0.00411 -0.01136 -0.02398 -0.01138 0.00312 14 4XZ -0.00494 0.00248 -0.00781 -0.00155 0.01950 15 4YZ -0.00468 -0.02353 0.00496 0.00472 0.00461 16 2 H 1S 0.01211 -0.02257 0.02490 0.03956 0.03921 17 2S 0.38230 0.00300 0.12491 -0.06045 0.10434 18 3 C 1S 0.02011 0.00522 -0.04386 -0.02770 0.00365 19 2S 0.02705 -0.01700 0.06737 -0.00783 -0.01183 20 2PX 0.10064 0.01571 -0.14103 0.09088 0.08719 21 2PY -0.02322 -0.00310 -0.04685 -0.11140 -0.10959 22 2PZ -0.01280 -0.01912 0.04303 0.09191 -0.14513 23 3S -0.53136 -0.08673 1.16280 1.28268 0.17045 24 3PX 0.42634 0.07376 -0.52667 0.14579 0.68569 25 3PY -0.14217 0.12688 -0.93680 -1.08212 -0.84712 26 3PZ -0.14112 0.03476 0.23464 0.23696 -0.70835 27 4XX 0.01782 -0.00375 0.01013 0.02001 -0.00002 28 4YY 0.00190 -0.00187 -0.00443 -0.01434 -0.01144 29 4ZZ -0.00740 0.00369 -0.00266 -0.00922 0.00710 30 4XY -0.01566 -0.00124 -0.00475 0.00299 0.00557 31 4XZ -0.00777 0.00165 -0.01429 -0.00095 -0.01178 32 4YZ 0.00046 -0.00314 0.00087 0.00125 -0.00234 33 4 H 1S -0.01322 -0.01171 0.03869 0.02990 0.04350 34 2S -0.17836 -0.08580 0.64949 0.18721 -0.23457 35 5 C 1S 0.02011 -0.00522 0.04386 0.02770 -0.00365 36 2S 0.02705 0.01700 -0.06737 0.00783 0.01183 37 2PX 0.10064 -0.01571 0.14103 -0.09088 -0.08719 38 2PY 0.02322 -0.00310 -0.04685 -0.11140 -0.10959 39 2PZ -0.01280 0.01912 -0.04303 -0.09191 0.14513 40 3S -0.53136 0.08672 -1.16280 -1.28267 -0.17045 41 3PX 0.42633 -0.07376 0.52667 -0.14579 -0.68569 42 3PY 0.14217 0.12688 -0.93680 -1.08212 -0.84712 43 3PZ -0.14112 -0.03476 -0.23464 -0.23697 0.70835 44 4XX 0.01782 0.00375 -0.01013 -0.02001 0.00002 45 4YY 0.00190 0.00187 0.00443 0.01434 0.01144 46 4ZZ -0.00740 -0.00369 0.00266 0.00922 -0.00710 47 4XY 0.01566 -0.00124 -0.00475 0.00299 0.00557 48 4XZ -0.00777 -0.00165 0.01429 0.00095 0.01178 49 4YZ -0.00046 -0.00314 0.00087 0.00125 -0.00234 50 6 H 1S -0.01322 0.01171 -0.03869 -0.02990 -0.04350 51 2S -0.17835 0.08580 -0.64949 -0.18721 0.23457 52 7 C 1S -0.02846 -0.01699 0.05129 0.02963 0.03927 53 2S 0.02646 0.02030 -0.05172 -0.04319 -0.02006 54 2PX 0.07491 0.00262 0.07140 0.06331 -0.19977 55 2PY 0.12250 0.01559 -0.09083 -0.04483 -0.05293 56 2PZ -0.14416 0.04861 -0.03883 0.14071 -0.19704 57 3S 0.51354 0.38488 -1.06802 -0.47845 -1.08308 58 3PX 0.20270 0.06780 0.76870 0.40108 -1.11444 59 3PY 0.52694 0.07777 -0.41812 0.02366 -0.47421 60 3PZ -0.54316 0.36705 -0.31091 0.41592 -0.79319 61 4XX -0.00964 0.00293 -0.00136 0.02650 0.00667 62 4YY 0.00089 0.00511 -0.00604 -0.01008 -0.00719 63 4ZZ 0.00240 -0.00889 0.01204 -0.01182 0.00320 64 4XY -0.00411 -0.01136 -0.02398 -0.01138 0.00312 65 4XZ -0.00494 -0.00248 0.00781 0.00155 -0.01950 66 4YZ 0.00468 -0.02353 0.00496 0.00472 0.00461 67 8 H 1S 0.01211 0.02257 -0.02490 -0.03956 -0.03921 68 2S 0.38230 -0.00299 -0.12491 0.06045 -0.10434 69 9 C 1S -0.03765 -0.03458 0.03848 -0.00116 0.03126 70 2S 0.05117 0.03000 -0.01750 0.01781 -0.00309 71 2PX -0.04714 -0.02234 0.02636 -0.04813 -0.09441 72 2PY 0.09649 -0.16542 -0.00675 0.08220 -0.10725 73 2PZ 0.03251 -0.22269 0.13156 -0.04247 0.09934 74 3S 0.73169 0.55476 -0.84050 -0.03627 -0.81643 75 3PX -0.28315 -0.09798 0.07793 -0.14180 -0.48500 76 3PY 0.29659 -0.78906 0.19427 0.34829 -0.26263 77 3PZ 0.08694 -0.81360 0.76605 -0.11668 0.88071 78 4XX -0.00479 0.00826 -0.00616 -0.00289 -0.00457 79 4YY -0.00335 -0.01362 0.00155 0.00545 -0.00498 80 4ZZ 0.00273 0.00027 0.00980 -0.00005 0.01285 81 4XY 0.01560 -0.00154 -0.00343 -0.00327 0.00211 82 4XZ 0.00955 -0.00407 0.00445 0.00091 -0.02268 83 4YZ 0.00942 -0.00640 0.00511 0.00186 0.00117 84 10 H 1S 0.06812 0.02854 0.01537 0.00818 -0.06052 85 2S -0.11427 0.72287 -0.18492 0.12667 0.26923 86 11 H 1S -0.06261 0.03943 -0.03708 -0.02685 0.03987 87 2S -0.74097 0.44632 -0.06975 -0.26127 -0.29143 88 12 C 1S -0.03765 0.03458 -0.03848 0.00116 -0.03126 89 2S 0.05117 -0.03000 0.01750 -0.01781 0.00309 90 2PX -0.04714 0.02234 -0.02636 0.04813 0.09441 91 2PY -0.09649 -0.16542 -0.00675 0.08220 -0.10725 92 2PZ 0.03251 0.22269 -0.13156 0.04247 -0.09934 93 3S 0.73167 -0.55476 0.84050 0.03627 0.81643 94 3PX -0.28315 0.09799 -0.07793 0.14180 0.48500 95 3PY -0.29661 -0.78906 0.19427 0.34829 -0.26263 96 3PZ 0.08693 0.81360 -0.76605 0.11668 -0.88071 97 4XX -0.00479 -0.00826 0.00616 0.00289 0.00457 98 4YY -0.00335 0.01362 -0.00155 -0.00545 0.00498 99 4ZZ 0.00272 -0.00027 -0.00980 0.00005 -0.01285 100 4XY -0.01560 -0.00154 -0.00343 -0.00327 0.00211 101 4XZ 0.00955 0.00407 -0.00445 -0.00091 0.02268 102 4YZ -0.00942 -0.00640 0.00511 0.00186 0.00117 103 13 H 1S 0.06812 -0.02854 -0.01537 -0.00818 0.06052 104 2S -0.11427 -0.72287 0.18492 -0.12667 -0.26923 105 14 H 1S -0.06261 -0.03943 0.03708 0.02685 -0.03987 106 2S -0.74097 -0.44632 0.06975 0.26127 0.29143 107 15 C 1S -0.01425 0.00000 0.00000 0.00000 0.00000 108 2S 0.03057 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00372 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 -0.04422 -0.05378 0.20327 0.16344 111 2PZ -0.32782 0.00000 0.00000 0.00000 0.00000 112 3S 0.00228 0.00000 0.00000 0.00000 0.00000 113 3PX -0.04449 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.36543 -0.54732 0.63122 -0.11069 115 3PZ -1.00573 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00115 0.00000 0.00000 0.00000 0.00000 117 4YY -0.01194 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.01604 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00974 0.00591 -0.00374 -0.00938 120 4XZ 0.01222 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 -0.00299 -0.00746 0.01792 0.00609 122 16 C 1S 0.01950 0.05661 0.03729 0.08077 0.01315 123 2S -0.04268 -0.08156 -0.03378 -0.12615 0.00019 124 2PX -0.03198 0.00478 -0.18584 0.12351 0.19295 125 2PY -0.04421 0.23714 0.10272 -0.13347 0.18325 126 2PZ -0.07520 -0.15670 -0.11740 -0.21356 0.08619 127 3S -0.26912 -0.85232 -0.79336 -1.16889 -0.26883 128 3PX -0.31650 0.07306 -0.86625 0.22845 0.66555 129 3PY -0.01457 1.00020 0.49442 -0.26013 0.87994 130 3PZ -0.12629 -0.50799 -0.58202 -0.57435 0.24041 131 4XX 0.00578 -0.00531 -0.00538 0.02496 -0.00227 132 4YY -0.00011 0.01924 0.00932 -0.00420 0.01011 133 4ZZ -0.00300 -0.00871 0.00344 -0.01086 -0.00775 134 4XY -0.00192 0.00257 -0.00611 -0.00138 -0.00509 135 4XZ 0.00505 -0.00486 0.00835 -0.00965 -0.00731 136 4YZ 0.00436 -0.00490 -0.00133 -0.00013 -0.00083 137 17 C 1S 0.01950 -0.05661 -0.03729 -0.08077 -0.01315 138 2S -0.04268 0.08156 0.03378 0.12615 -0.00019 139 2PX -0.03197 -0.00478 0.18584 -0.12351 -0.19295 140 2PY 0.04421 0.23714 0.10272 -0.13347 0.18325 141 2PZ -0.07520 0.15670 0.11740 0.21356 -0.08619 142 3S -0.26913 0.85232 0.79336 1.16889 0.26883 143 3PX -0.31649 -0.07307 0.86625 -0.22845 -0.66555 144 3PY 0.01455 1.00019 0.49442 -0.26013 0.87994 145 3PZ -0.12629 0.50799 0.58202 0.57435 -0.24041 146 4XX 0.00578 0.00531 0.00538 -0.02496 0.00227 147 4YY -0.00011 -0.01924 -0.00932 0.00420 -0.01011 148 4ZZ -0.00300 0.00871 -0.00343 0.01086 0.00775 149 4XY 0.00192 0.00257 -0.00611 -0.00138 -0.00509 150 4XZ 0.00505 0.00486 -0.00835 0.00965 0.00731 151 4YZ -0.00436 -0.00490 -0.00133 -0.00013 -0.00083 152 18 H 1S 0.01078 0.00000 0.00000 0.00000 0.00000 153 2S -0.48409 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.01696 -0.03660 0.02881 -0.01542 -0.00423 155 2S -0.07546 -0.68623 -0.46480 0.05540 0.07674 156 20 H 1S -0.01696 0.03660 -0.02881 0.01542 0.00423 157 2S -0.07546 0.68623 0.46480 -0.05540 -0.07674 158 21 H 1S 0.09302 0.00000 0.00000 0.00000 0.00000 159 2S 1.29461 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.02109 0.01995 -0.00170 0.01968 0.01116 161 2S -0.00921 -0.01389 0.01101 -0.04220 -0.02931 162 2PX 0.11574 0.00560 0.09180 -0.27219 -0.06984 163 2PY -0.13001 -0.08175 -0.05628 0.02241 0.00813 164 2PZ 0.07264 0.00607 -0.10572 0.13445 0.02927 165 3S -0.38953 -0.35542 -0.01850 -0.22943 -0.19998 166 3PX 0.14556 -0.02461 0.19157 -0.50460 -0.06088 167 3PY -0.25104 -0.20011 -0.11172 0.06248 -0.10752 168 3PZ 0.10832 -0.06430 -0.25980 0.23703 0.08566 169 4XX 0.00620 0.01548 0.00706 0.01291 -0.00631 170 4YY 0.01384 0.00206 -0.00465 -0.00051 -0.00854 171 4ZZ 0.01409 0.00935 0.00227 -0.00367 0.00540 172 4XY -0.00600 0.00901 0.01199 -0.00173 0.01020 173 4XZ 0.00800 -0.00052 -0.00083 0.00031 0.00918 174 4YZ -0.00260 -0.00565 -0.00640 0.00113 -0.01445 175 23 O 1S 0.02109 -0.01995 0.00170 -0.01968 -0.01116 176 2S -0.00921 0.01389 -0.01101 0.04220 0.02931 177 2PX 0.11574 -0.00560 -0.09180 0.27219 0.06984 178 2PY 0.13001 -0.08175 -0.05628 0.02241 0.00813 179 2PZ 0.07264 -0.00607 0.10572 -0.13445 -0.02927 180 3S -0.38954 0.35542 0.01851 0.22943 0.19998 181 3PX 0.14556 0.02461 -0.19156 0.50460 0.06088 182 3PY 0.25104 -0.20011 -0.11172 0.06248 -0.10752 183 3PZ 0.10832 0.06430 0.25980 -0.23703 -0.08566 184 4XX 0.00620 -0.01548 -0.00706 -0.01291 0.00631 185 4YY 0.01384 -0.00206 0.00465 0.00051 0.00854 186 4ZZ 0.01409 -0.00935 -0.00227 0.00367 -0.00540 187 4XY 0.00600 0.00901 0.01199 -0.00173 0.01020 188 4XZ 0.00800 0.00052 0.00083 -0.00031 -0.00918 189 4YZ 0.00260 -0.00565 -0.00640 0.00113 -0.01445 66 67 68 69 70 V V V V V Eigenvalues -- 0.39524 0.42258 0.48624 0.49999 0.51478 1 1 C 1S -0.05086 0.07523 0.01378 0.00584 0.01060 2 2S 0.02884 -0.05569 -0.02093 -0.03040 0.02609 3 2PX 0.13231 0.13326 0.08517 0.08838 -0.00711 4 2PY -0.07923 0.11168 -0.06455 0.01076 -0.01549 5 2PZ -0.25335 -0.07009 -0.08109 -0.07779 0.20457 6 3S 1.57865 -1.85059 -0.04332 -0.04020 -0.31831 7 3PX 0.86416 0.31319 -0.22103 -0.02197 -0.00721 8 3PY -0.85838 1.42726 0.27875 0.13509 0.29132 9 3PZ -1.22406 -0.17338 0.17645 0.20952 -0.33114 10 4XX -0.01458 0.00227 0.03501 0.00375 -0.02271 11 4YY 0.00500 0.00361 -0.01173 0.02526 0.03067 12 4ZZ 0.01087 -0.00946 -0.01288 -0.03558 0.00241 13 4XY 0.00896 -0.01073 -0.02498 -0.00999 -0.02863 14 4XZ 0.00563 0.00884 -0.00174 -0.01979 -0.03293 15 4YZ -0.01386 0.01236 0.02718 0.01515 -0.02448 16 2 H 1S 0.01932 0.05809 -0.02850 0.11972 0.11128 17 2S 0.22162 -0.44203 -0.04188 -0.11872 -0.15914 18 3 C 1S 0.04251 -0.08693 -0.00996 0.00199 -0.00783 19 2S -0.01912 0.00609 -0.29824 0.01187 -0.12230 20 2PX 0.20509 -0.08666 -0.18535 -0.05360 -0.10103 21 2PY -0.07040 -0.19942 0.33631 0.14893 0.18187 22 2PZ -0.09459 0.00325 0.06983 0.14575 -0.01881 23 3S -0.98987 3.62225 0.28061 -0.06207 0.07623 24 3PX 1.54683 -0.82955 0.19181 0.09654 0.10568 25 3PY -0.55642 -2.74106 -0.54049 -0.23363 -0.29515 26 3PZ -0.61091 0.40056 -0.09457 -0.15071 0.06986 27 4XX 0.01244 0.00636 0.00055 0.02982 0.00039 28 4YY 0.00311 -0.02366 -0.07227 -0.01384 -0.03416 29 4ZZ -0.00950 0.00950 0.01731 0.00425 0.01363 30 4XY 0.00393 -0.00858 -0.01712 0.00699 0.01083 31 4XZ -0.00931 -0.00245 0.00856 -0.01205 0.00263 32 4YZ -0.00537 0.00369 0.01623 -0.00766 -0.01402 33 4 H 1S 0.08727 -0.06331 -0.17249 0.02284 -0.02792 34 2S -0.56457 0.96716 0.07835 -0.02749 -0.00223 35 5 C 1S -0.04251 0.08693 -0.00996 0.00199 -0.00783 36 2S 0.01912 -0.00609 -0.29824 0.01187 -0.12230 37 2PX -0.20509 0.08666 -0.18535 -0.05360 -0.10103 38 2PY -0.07040 -0.19942 -0.33631 -0.14893 -0.18187 39 2PZ 0.09459 -0.00325 0.06983 0.14575 -0.01881 40 3S 0.98987 -3.62225 0.28062 -0.06207 0.07623 41 3PX -1.54683 0.82955 0.19181 0.09654 0.10568 42 3PY -0.55643 -2.74106 0.54050 0.23363 0.29515 43 3PZ 0.61091 -0.40057 -0.09457 -0.15071 0.06986 44 4XX -0.01244 -0.00636 0.00055 0.02982 0.00039 45 4YY -0.00311 0.02366 -0.07227 -0.01385 -0.03416 46 4ZZ 0.00950 -0.00950 0.01731 0.00425 0.01363 47 4XY 0.00393 -0.00858 0.01712 -0.00699 -0.01083 48 4XZ 0.00931 0.00245 0.00856 -0.01205 0.00263 49 4YZ -0.00537 0.00369 -0.01623 0.00766 0.01402 50 6 H 1S -0.08727 0.06331 -0.17249 0.02284 -0.02792 51 2S 0.56457 -0.96716 0.07835 -0.02749 -0.00223 52 7 C 1S 0.05086 -0.07523 0.01378 0.00584 0.01060 53 2S -0.02884 0.05569 -0.02093 -0.03040 0.02609 54 2PX -0.13231 -0.13326 0.08517 0.08838 -0.00711 55 2PY -0.07923 0.11168 0.06455 -0.01076 0.01549 56 2PZ 0.25335 0.07009 -0.08109 -0.07779 0.20457 57 3S -1.57864 1.85059 -0.04332 -0.04019 -0.31831 58 3PX -0.86416 -0.31320 -0.22103 -0.02197 -0.00721 59 3PY -0.85838 1.42726 -0.27876 -0.13509 -0.29132 60 3PZ 1.22406 0.17339 0.17645 0.20953 -0.33113 61 4XX 0.01458 -0.00227 0.03501 0.00375 -0.02271 62 4YY -0.00500 -0.00361 -0.01173 0.02526 0.03067 63 4ZZ -0.01087 0.00946 -0.01288 -0.03558 0.00241 64 4XY 0.00896 -0.01073 0.02498 0.00999 0.02863 65 4XZ -0.00563 -0.00884 -0.00174 -0.01979 -0.03293 66 4YZ -0.01386 0.01236 -0.02718 -0.01515 0.02448 67 8 H 1S -0.01932 -0.05809 -0.02850 0.11972 0.11128 68 2S -0.22162 0.44204 -0.04188 -0.11871 -0.15914 69 9 C 1S 0.00677 -0.03427 -0.00511 -0.00197 -0.00204 70 2S 0.03925 -0.02043 0.00165 -0.11692 -0.07926 71 2PX -0.01292 -0.04021 -0.17465 0.18592 -0.05280 72 2PY 0.14369 -0.00832 -0.14504 0.04506 0.32539 73 2PZ -0.16601 -0.01353 0.13328 0.20043 -0.00711 74 3S -0.40295 1.19091 0.08118 0.08896 0.15254 75 3PX -0.14386 -0.09884 0.19791 -0.19994 0.14303 76 3PY 0.90647 -0.36684 0.15960 -0.09306 -0.43582 77 3PZ -0.24613 -1.04808 -0.19821 -0.23568 -0.08033 78 4XX -0.00083 0.02021 -0.00263 0.01346 0.01750 79 4YY 0.00669 -0.00040 0.02676 -0.02626 -0.06854 80 4ZZ -0.00300 -0.02141 -0.02426 -0.02342 0.03428 81 4XY 0.00250 -0.00033 -0.01996 0.02651 -0.01200 82 4XZ -0.00782 -0.00946 -0.02341 0.04199 0.00473 83 4YZ 0.00490 -0.00071 -0.00426 0.01137 -0.01084 84 10 H 1S -0.02424 0.01301 -0.11580 0.20255 0.03977 85 2S 0.08973 0.26290 0.07208 -0.09067 -0.06190 86 11 H 1S 0.01918 0.06424 0.05673 -0.08941 0.06939 87 2S -0.06984 -0.04069 -0.04164 -0.00579 0.03308 88 12 C 1S -0.00677 0.03427 -0.00511 -0.00197 -0.00204 89 2S -0.03925 0.02043 0.00165 -0.11692 -0.07926 90 2PX 0.01292 0.04021 -0.17465 0.18592 -0.05280 91 2PY 0.14369 -0.00832 0.14504 -0.04506 -0.32539 92 2PZ 0.16601 0.01353 0.13328 0.20043 -0.00711 93 3S 0.40295 -1.19092 0.08118 0.08895 0.15253 94 3PX 0.14386 0.09884 0.19790 -0.19993 0.14303 95 3PY 0.90647 -0.36684 -0.15960 0.09306 0.43582 96 3PZ 0.24613 1.04808 -0.19822 -0.23567 -0.08033 97 4XX 0.00083 -0.02021 -0.00263 0.01346 0.01750 98 4YY -0.00669 0.00040 0.02676 -0.02626 -0.06854 99 4ZZ 0.00300 0.02141 -0.02426 -0.02342 0.03428 100 4XY 0.00250 -0.00033 0.01996 -0.02651 0.01200 101 4XZ 0.00782 0.00946 -0.02341 0.04199 0.00473 102 4YZ 0.00490 -0.00071 0.00426 -0.01137 0.01084 103 13 H 1S 0.02424 -0.01301 -0.11580 0.20255 0.03977 104 2S -0.08973 -0.26290 0.07208 -0.09067 -0.06190 105 14 H 1S -0.01918 -0.06424 0.05673 -0.08941 0.06939 106 2S 0.06984 0.04069 -0.04164 -0.00579 0.03308 107 15 C 1S 0.00000 0.00000 -0.00347 0.01342 -0.00552 108 2S 0.00000 0.00000 0.00541 -0.33659 0.17446 109 2PX 0.00000 0.00000 0.14483 -0.51544 0.09386 110 2PY -0.07293 -0.16480 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 -0.00317 0.19806 -0.33064 112 3S 0.00000 0.00000 -0.06807 0.77935 -0.46176 113 3PX 0.00000 0.00000 -0.18089 1.04819 -0.20286 114 3PY -0.22258 0.09407 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.21453 -0.33210 0.82893 116 4XX 0.00000 0.00000 -0.03272 0.00737 0.02791 117 4YY 0.00000 0.00000 0.00666 0.02643 -0.02159 118 4ZZ 0.00000 0.00000 0.01671 -0.02165 -0.02523 119 4XY 0.00373 0.00077 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 -0.00256 0.02221 -0.00464 121 4YZ 0.00410 -0.01372 0.00000 0.00000 0.00000 122 16 C 1S -0.01218 -0.05479 -0.01209 0.01096 -0.00013 123 2S 0.05962 0.09665 0.04793 -0.07617 -0.07177 124 2PX -0.21396 -0.05075 -0.10007 -0.07894 -0.20188 125 2PY -0.00074 -0.02805 0.07744 0.11225 -0.21011 126 2PZ 0.07687 0.16612 0.17732 -0.09053 -0.18401 127 3S -0.21982 1.15208 -0.08275 0.09715 0.19556 128 3PX -1.08381 0.43294 0.20497 0.28697 0.30060 129 3PY 0.14069 -0.30463 -0.12877 -0.06850 0.24359 130 3PZ 0.22016 0.66225 -0.24507 -0.08001 0.36868 131 4XX 0.01260 -0.00086 -0.00828 -0.00552 -0.03005 132 4YY -0.00112 -0.00084 0.00314 -0.04178 0.02838 133 4ZZ -0.00836 0.00380 -0.01180 0.04513 -0.01320 134 4XY -0.00013 0.00370 0.01098 -0.00450 -0.00859 135 4XZ 0.00820 -0.00655 0.00533 -0.00345 -0.00985 136 4YZ -0.00512 -0.00079 0.01573 -0.02448 -0.02930 137 17 C 1S 0.01218 0.05479 -0.01209 0.01096 -0.00013 138 2S -0.05962 -0.09665 0.04793 -0.07617 -0.07177 139 2PX 0.21396 0.05075 -0.10007 -0.07894 -0.20188 140 2PY -0.00074 -0.02805 -0.07744 -0.11225 0.21011 141 2PZ -0.07687 -0.16612 0.17732 -0.09053 -0.18401 142 3S 0.21981 -1.15208 -0.08275 0.09715 0.19556 143 3PX 1.08381 -0.43294 0.20497 0.28697 0.30060 144 3PY 0.14069 -0.30463 0.12877 0.06849 -0.24359 145 3PZ -0.22016 -0.66225 -0.24507 -0.08001 0.36868 146 4XX -0.01260 0.00086 -0.00828 -0.00552 -0.03005 147 4YY 0.00112 0.00084 0.00314 -0.04178 0.02838 148 4ZZ 0.00836 -0.00380 -0.01180 0.04513 -0.01320 149 4XY -0.00013 0.00370 -0.01098 0.00450 0.00859 150 4XZ -0.00820 0.00655 0.00533 -0.00345 -0.00985 151 4YZ -0.00512 -0.00080 -0.01573 0.02448 0.02930 152 18 H 1S 0.00000 0.00000 -0.09568 0.15838 0.03278 153 2S 0.00000 0.00000 0.01115 0.14714 0.10011 154 19 H 1S -0.01929 -0.02232 -0.09497 0.11779 0.07771 155 2S 0.08343 0.26669 0.00366 -0.22120 0.05201 156 20 H 1S 0.01929 0.02232 -0.09497 0.11779 0.07771 157 2S -0.08343 -0.26669 0.00366 -0.22121 0.05201 158 21 H 1S 0.00000 0.00000 0.07936 0.01274 -0.14553 159 2S 0.00000 0.00000 0.19752 -0.17331 -0.19349 160 22 O 1S -0.02030 -0.01323 0.00538 -0.00191 -0.00811 161 2S -0.00395 0.03933 -0.10919 0.09534 -0.03256 162 2PX 0.06776 0.12097 -0.05650 -0.09179 -0.03013 163 2PY 0.02410 -0.01058 -0.01544 0.11844 -0.06079 164 2PZ -0.12966 -0.01673 0.03912 -0.04832 -0.08519 165 3S 0.46714 0.14114 0.26928 -0.38371 0.36615 166 3PX 0.28454 0.15350 0.10184 0.02024 -0.07469 167 3PY 0.03260 0.04787 0.00066 -0.20966 0.24150 168 3PZ -0.22429 0.03135 0.01255 -0.07604 -0.08682 169 4XX -0.01017 -0.01085 -0.00672 0.04800 -0.02356 170 4YY -0.01361 0.00897 -0.02887 -0.03676 0.03036 171 4ZZ -0.02085 0.00800 -0.03885 0.04447 -0.03061 172 4XY -0.00800 -0.01170 -0.00274 0.02081 -0.00366 173 4XZ 0.00702 -0.00373 -0.01041 0.02152 -0.02386 174 4YZ -0.00302 0.01103 -0.00666 -0.01787 0.01889 175 23 O 1S 0.02030 0.01323 0.00538 -0.00191 -0.00811 176 2S 0.00395 -0.03933 -0.10919 0.09534 -0.03256 177 2PX -0.06776 -0.12097 -0.05650 -0.09179 -0.03013 178 2PY 0.02410 -0.01058 0.01544 -0.11844 0.06079 179 2PZ 0.12966 0.01673 0.03912 -0.04832 -0.08519 180 3S -0.46714 -0.14113 0.26928 -0.38371 0.36615 181 3PX -0.28454 -0.15350 0.10184 0.02024 -0.07469 182 3PY 0.03260 0.04787 -0.00066 0.20965 -0.24150 183 3PZ 0.22429 -0.03135 0.01255 -0.07604 -0.08682 184 4XX 0.01017 0.01085 -0.00672 0.04800 -0.02356 185 4YY 0.01361 -0.00897 -0.02887 -0.03676 0.03036 186 4ZZ 0.02085 -0.00800 -0.03885 0.04447 -0.03061 187 4XY -0.00800 -0.01170 0.00274 -0.02081 0.00366 188 4XZ -0.00702 0.00373 -0.01041 0.02152 -0.02386 189 4YZ -0.00302 0.01103 0.00666 0.01787 -0.01889 71 72 73 74 75 V V V V V Eigenvalues -- 0.53132 0.54811 0.55662 0.56265 0.59283 1 1 C 1S -0.00585 -0.01595 0.00223 -0.01046 0.02599 2 2S -0.00066 0.05488 -0.08656 0.12962 -0.23954 3 2PX 0.05545 0.02815 0.23879 -0.19942 0.15528 4 2PY 0.11868 -0.08339 0.10702 -0.15958 0.20779 5 2PZ -0.19663 0.05476 0.09767 -0.01385 -0.06324 6 3S 0.10356 0.18078 0.47891 -0.40759 0.69530 7 3PX 0.06695 0.08063 -0.22488 0.37458 -0.28633 8 3PY -0.23734 -0.09975 -0.47338 0.32027 -0.32085 9 3PZ 0.13285 0.04009 -0.16060 0.16765 0.17908 10 4XX 0.00350 0.00359 0.00627 0.01650 -0.02989 11 4YY 0.02955 -0.00565 -0.04159 -0.01772 0.04483 12 4ZZ -0.03675 0.00042 0.03314 0.00910 -0.01375 13 4XY -0.00301 -0.00895 -0.03442 0.00880 0.00122 14 4XZ -0.01414 0.00001 -0.02458 -0.00861 0.02254 15 4YZ 0.02995 0.00149 -0.01229 -0.01363 -0.01558 16 2 H 1S 0.08347 -0.02250 -0.13040 -0.11159 0.28013 17 2S -0.04596 0.09881 0.25478 -0.00802 -0.07772 18 3 C 1S 0.00292 0.01537 -0.00698 0.00371 0.00566 19 2S 0.22470 0.01346 0.19057 -0.12015 0.06102 20 2PX -0.05639 0.01760 -0.01954 0.19948 0.16114 21 2PY 0.06673 0.00614 0.09519 -0.10845 0.06144 22 2PZ -0.00647 0.01029 0.33589 0.37087 0.22449 23 3S -0.42545 -0.42687 -0.38526 0.23874 -0.15335 24 3PX 0.06192 0.24974 0.14046 -0.11464 -0.18052 25 3PY -0.15943 0.21174 -0.17263 0.19951 -0.09287 26 3PZ -0.05112 -0.14743 -0.29782 -0.35461 -0.19098 27 4XX 0.03422 0.00708 0.00907 -0.01293 0.01570 28 4YY 0.02169 0.00185 0.01474 -0.00413 0.00166 29 4ZZ -0.00600 0.00140 -0.00087 -0.00370 0.00188 30 4XY 0.01547 0.00185 -0.02784 -0.03034 0.04172 31 4XZ -0.02484 -0.00774 -0.00716 0.02498 -0.02034 32 4YZ 0.00047 0.00062 -0.01532 -0.01394 -0.04131 33 4 H 1S 0.13449 0.02769 -0.02244 -0.15961 0.25872 34 2S 0.01864 -0.17557 0.05986 -0.04503 -0.08611 35 5 C 1S 0.00292 -0.01537 -0.00698 0.00371 0.00566 36 2S 0.22470 -0.01346 0.19057 -0.12015 0.06102 37 2PX -0.05639 -0.01760 -0.01954 0.19948 0.16114 38 2PY -0.06673 0.00614 -0.09519 0.10845 -0.06144 39 2PZ -0.00647 -0.01029 0.33589 0.37087 0.22449 40 3S -0.42545 0.42687 -0.38525 0.23874 -0.15335 41 3PX 0.06192 -0.24975 0.14046 -0.11464 -0.18052 42 3PY 0.15943 0.21173 0.17263 -0.19951 0.09287 43 3PZ -0.05112 0.14743 -0.29782 -0.35461 -0.19098 44 4XX 0.03422 -0.00708 0.00907 -0.01293 0.01570 45 4YY 0.02169 -0.00185 0.01474 -0.00413 0.00166 46 4ZZ -0.00600 -0.00140 -0.00087 -0.00370 0.00188 47 4XY -0.01547 0.00185 0.02784 0.03034 -0.04172 48 4XZ -0.02484 0.00774 -0.00716 0.02498 -0.02034 49 4YZ -0.00047 0.00062 0.01532 0.01394 0.04131 50 6 H 1S 0.13449 -0.02769 -0.02244 -0.15961 0.25872 51 2S 0.01864 0.17557 0.05986 -0.04503 -0.08611 52 7 C 1S -0.00585 0.01595 0.00223 -0.01046 0.02599 53 2S -0.00066 -0.05488 -0.08656 0.12962 -0.23954 54 2PX 0.05545 -0.02815 0.23879 -0.19942 0.15528 55 2PY -0.11868 -0.08339 -0.10702 0.15958 -0.20779 56 2PZ -0.19663 -0.05475 0.09766 -0.01385 -0.06323 57 3S 0.10356 -0.18078 0.47891 -0.40759 0.69530 58 3PX 0.06695 -0.08063 -0.22488 0.37458 -0.28633 59 3PY 0.23734 -0.09976 0.47338 -0.32027 0.32085 60 3PZ 0.13285 -0.04009 -0.16060 0.16765 0.17908 61 4XX 0.00350 -0.00359 0.00627 0.01650 -0.02989 62 4YY 0.02955 0.00565 -0.04159 -0.01772 0.04483 63 4ZZ -0.03675 -0.00042 0.03314 0.00910 -0.01375 64 4XY 0.00301 -0.00895 0.03442 -0.00880 -0.00122 65 4XZ -0.01414 -0.00001 -0.02458 -0.00861 0.02254 66 4YZ -0.02995 0.00149 0.01229 0.01363 0.01558 67 8 H 1S 0.08347 0.02250 -0.13040 -0.11159 0.28013 68 2S -0.04596 -0.09881 0.25478 -0.00802 -0.07772 69 9 C 1S 0.00792 0.00549 -0.00167 0.00116 -0.00777 70 2S -0.00162 -0.01455 0.10461 -0.02980 0.08124 71 2PX 0.07061 -0.05340 0.03506 0.11188 -0.05482 72 2PY -0.28264 0.05778 -0.12423 -0.05550 0.17345 73 2PZ 0.10644 0.10919 -0.30995 0.00886 -0.22496 74 3S 0.02792 0.01407 -0.07982 0.02924 -0.41317 75 3PX -0.07109 -0.12351 -0.00941 -0.14354 0.07642 76 3PY 0.42765 -0.01506 0.24291 -0.02566 -0.25338 77 3PZ -0.11880 0.09735 0.43127 -0.09959 0.27699 78 4XX -0.00643 -0.01082 -0.03591 -0.02113 0.01278 79 4YY 0.04685 0.00616 0.04334 -0.00079 -0.01362 80 4ZZ -0.03170 0.01096 0.00992 0.01279 -0.01040 81 4XY 0.00832 0.00250 0.01675 0.02440 -0.00587 82 4XZ 0.02599 0.00618 0.02512 0.02758 -0.01257 83 4YZ 0.03228 -0.00059 -0.00481 -0.01557 0.05454 84 10 H 1S 0.10120 0.02019 0.02333 0.07244 0.05979 85 2S -0.05377 0.01207 -0.06765 -0.00709 0.01458 86 11 H 1S -0.04196 -0.05842 -0.19617 -0.11118 0.10640 87 2S 0.05582 -0.20393 0.07139 0.15317 -0.01528 88 12 C 1S 0.00792 -0.00549 -0.00167 0.00116 -0.00777 89 2S -0.00162 0.01455 0.10461 -0.02980 0.08124 90 2PX 0.07061 0.05340 0.03506 0.11188 -0.05482 91 2PY 0.28264 0.05778 0.12423 0.05550 -0.17345 92 2PZ 0.10644 -0.10919 -0.30995 0.00886 -0.22496 93 3S 0.02792 -0.01407 -0.07981 0.02924 -0.41317 94 3PX -0.07109 0.12351 -0.00941 -0.14354 0.07642 95 3PY -0.42765 -0.01505 -0.24291 0.02566 0.25337 96 3PZ -0.11880 -0.09736 0.43126 -0.09960 0.27699 97 4XX -0.00643 0.01082 -0.03591 -0.02113 0.01278 98 4YY 0.04685 -0.00616 0.04334 -0.00079 -0.01362 99 4ZZ -0.03171 -0.01096 0.00992 0.01279 -0.01040 100 4XY -0.00832 0.00250 -0.01675 -0.02440 0.00587 101 4XZ 0.02599 -0.00618 0.02512 0.02758 -0.01257 102 4YZ -0.03228 -0.00059 0.00481 0.01557 -0.05454 103 13 H 1S 0.10120 -0.02019 0.02333 0.07244 0.05979 104 2S -0.05377 -0.01207 -0.06765 -0.00709 0.01458 105 14 H 1S -0.04196 0.05842 -0.19617 -0.11118 0.10640 106 2S 0.05583 0.20392 0.07140 0.15317 -0.01528 107 15 C 1S -0.01094 0.00000 0.00725 -0.01937 -0.01535 108 2S 0.21296 0.00000 -0.03944 0.13149 0.08707 109 2PX 0.27876 0.00000 -0.03788 0.12930 0.13810 110 2PY 0.00000 -0.90036 0.00000 0.00000 0.00000 111 2PZ -0.43591 0.00000 0.09250 -0.22511 -0.00842 112 3S -0.45677 0.00000 -0.02789 -0.14908 -0.04447 113 3PX -0.73360 0.00000 0.05822 -0.19167 -0.17317 114 3PY 0.00001 1.59157 0.00001 0.00000 0.00000 115 3PZ 1.10294 0.00000 -0.10612 0.58064 -0.07517 116 4XX 0.03062 0.00000 -0.01385 0.01720 -0.03280 117 4YY -0.04333 0.00000 0.01423 -0.01779 0.00784 118 4ZZ -0.01629 0.00000 0.00696 -0.03153 0.00802 119 4XY 0.00000 0.05008 0.00000 0.00000 0.00000 120 4XZ -0.02567 0.00000 -0.00974 0.01068 0.00339 121 4YZ 0.00000 -0.04900 0.00000 0.00000 0.00000 122 16 C 1S 0.00129 0.02852 -0.00130 -0.00610 -0.01795 123 2S -0.07350 -0.11429 0.04371 -0.01677 0.16579 124 2PX 0.12343 0.01129 0.06814 -0.31656 -0.05836 125 2PY -0.01985 0.22866 -0.27841 0.13947 0.25826 126 2PZ -0.11586 -0.05331 -0.04331 -0.00711 0.22266 127 3S 0.05215 -0.09736 -0.05001 0.15763 -0.46102 128 3PX -0.19620 0.24606 -0.17850 0.43912 -0.07797 129 3PY -0.06099 -0.10476 0.47711 -0.20729 -0.29154 130 3PZ 0.23856 -0.04299 0.00968 0.05032 -0.32248 131 4XX -0.01317 -0.00308 -0.01200 0.00579 -0.00324 132 4YY -0.00875 0.01602 0.06320 -0.02486 -0.00100 133 4ZZ 0.00739 -0.00557 -0.03724 0.00295 -0.00416 134 4XY -0.02967 0.01446 -0.01051 0.04364 -0.02826 135 4XZ 0.01323 -0.01008 -0.04539 0.02228 -0.01382 136 4YZ -0.01500 -0.00799 -0.00380 0.02625 -0.01354 137 17 C 1S 0.00129 -0.02852 -0.00130 -0.00610 -0.01795 138 2S -0.07349 0.11429 0.04371 -0.01677 0.16579 139 2PX 0.12343 -0.01129 0.06814 -0.31656 -0.05836 140 2PY 0.01986 0.22865 0.27841 -0.13947 -0.25826 141 2PZ -0.11586 0.05331 -0.04331 -0.00711 0.22266 142 3S 0.05214 0.09736 -0.05001 0.15763 -0.46103 143 3PX -0.19620 -0.24605 -0.17850 0.43912 -0.07797 144 3PY 0.06099 -0.10475 -0.47711 0.20729 0.29153 145 3PZ 0.23856 0.04298 0.00968 0.05032 -0.32248 146 4XX -0.01317 0.00308 -0.01200 0.00579 -0.00324 147 4YY -0.00875 -0.01602 0.06320 -0.02486 -0.00100 148 4ZZ 0.00739 0.00557 -0.03724 0.00295 -0.00416 149 4XY 0.02967 0.01446 0.01051 -0.04364 0.02826 150 4XZ 0.01323 0.01009 -0.04539 0.02228 -0.01382 151 4YZ 0.01500 -0.00799 0.00380 -0.02625 0.01354 152 18 H 1S -0.05430 0.00000 -0.02682 0.02029 -0.11808 153 2S -0.09589 0.00000 0.06718 0.01311 0.02134 154 19 H 1S 0.15698 0.03353 -0.06942 -0.10671 -0.04942 155 2S 0.08039 -0.02773 -0.01984 0.07984 -0.01542 156 20 H 1S 0.15698 -0.03353 -0.06942 -0.10671 -0.04942 157 2S 0.08039 0.02773 -0.01984 0.07984 -0.01542 158 21 H 1S -0.21600 0.00000 0.04276 -0.15651 0.01491 159 2S -0.27567 0.00000 -0.01223 -0.24033 0.05644 160 22 O 1S -0.00615 0.00516 0.00033 0.00016 0.01114 161 2S -0.08339 -0.10630 0.01313 -0.13128 -0.05159 162 2PX 0.03537 -0.00215 0.00192 -0.08404 -0.01049 163 2PY -0.07339 -0.22526 0.12235 -0.13754 -0.08300 164 2PZ -0.12900 -0.04083 -0.00080 -0.06730 0.06630 165 3S 0.45835 0.51954 -0.14920 0.52590 0.12297 166 3PX -0.05489 -0.23136 -0.05912 0.04683 0.03840 167 3PY 0.21258 0.12519 0.02543 0.13992 -0.00039 168 3PZ -0.01504 0.21288 0.03297 -0.03155 0.01297 169 4XX -0.05105 -0.01924 -0.00907 -0.02147 0.02831 170 4YY 0.02453 0.00509 0.00335 -0.01569 -0.01136 171 4ZZ -0.03751 -0.01996 -0.00258 -0.04113 -0.01120 172 4XY -0.02060 -0.05272 -0.00789 0.00724 -0.00430 173 4XZ -0.00025 -0.03332 0.01180 -0.03435 -0.02317 174 4YZ 0.02344 0.05229 -0.00052 0.00407 0.00404 175 23 O 1S -0.00615 -0.00516 0.00033 0.00016 0.01114 176 2S -0.08339 0.10630 0.01314 -0.13128 -0.05159 177 2PX 0.03537 0.00215 0.00192 -0.08404 -0.01049 178 2PY 0.07339 -0.22526 -0.12235 0.13754 0.08300 179 2PZ -0.12900 0.04083 -0.00080 -0.06730 0.06630 180 3S 0.45835 -0.51954 -0.14920 0.52590 0.12297 181 3PX -0.05489 0.23136 -0.05911 0.04683 0.03840 182 3PY -0.21258 0.12520 -0.02543 -0.13992 0.00039 183 3PZ -0.01504 -0.21288 0.03297 -0.03155 0.01297 184 4XX -0.05105 0.01924 -0.00907 -0.02147 0.02831 185 4YY 0.02453 -0.00509 0.00335 -0.01569 -0.01136 186 4ZZ -0.03751 0.01996 -0.00258 -0.04113 -0.01120 187 4XY 0.02060 -0.05272 0.00789 -0.00724 0.00430 188 4XZ -0.00025 0.03332 0.01180 -0.03435 -0.02317 189 4YZ -0.02344 0.05229 0.00052 -0.00407 -0.00404 76 77 78 79 80 V V V V V Eigenvalues -- 0.59885 0.60435 0.62275 0.63955 0.64069 1 1 C 1S 0.01360 0.00899 0.01268 -0.01818 0.03071 2 2S -0.07958 0.04610 -0.14274 0.22061 -0.23801 3 2PX 0.31746 -0.27230 -0.24279 -0.13155 -0.17285 4 2PY 0.08670 -0.05490 0.13376 -0.20278 0.07690 5 2PZ -0.15104 -0.34980 -0.14626 0.13842 -0.00277 6 3S 0.27141 -0.40721 0.60874 -1.00501 0.81434 7 3PX -0.42069 0.48473 0.44931 0.41796 0.37490 8 3PY -0.15743 0.38934 -0.46629 0.64367 -0.12223 9 3PZ -0.07787 0.29302 0.14648 -0.60203 0.00235 10 4XX 0.01648 -0.00092 -0.01987 0.00764 0.04208 11 4YY -0.00656 0.00684 -0.01294 0.01127 -0.03830 12 4ZZ -0.00341 -0.00378 0.04068 -0.03102 0.00971 13 4XY 0.02651 0.00537 0.00018 0.00721 0.02055 14 4XZ 0.01232 -0.00258 -0.03769 0.01499 0.00306 15 4YZ 0.02488 0.01712 0.00320 0.04444 -0.00177 16 2 H 1S -0.00066 0.04184 0.03432 -0.05665 -0.00303 17 2S 0.04205 -0.10443 0.19770 -0.20155 0.08380 18 3 C 1S 0.02044 -0.00927 -0.00847 -0.00282 -0.02959 19 2S -0.02796 0.03004 0.11510 -0.06210 0.00223 20 2PX -0.03000 -0.16678 -0.29422 0.01156 -0.19797 21 2PY 0.23552 -0.02685 0.08494 -0.17393 0.12557 22 2PZ -0.13896 -0.32216 -0.16387 -0.22476 0.12128 23 3S 0.26836 0.22037 -0.40970 0.16604 -0.15025 24 3PX -0.34811 0.11536 0.58392 0.11445 0.29315 25 3PY -0.39315 -0.22717 -0.09298 0.00015 -0.14009 26 3PZ 0.24606 0.37469 0.12964 0.14231 -0.28274 27 4XX -0.00211 0.01588 0.03295 0.00218 -0.06100 28 4YY 0.06730 -0.00625 0.00801 -0.04185 -0.00176 29 4ZZ -0.02606 -0.00754 -0.03768 0.01906 0.02323 30 4XY -0.00552 -0.00079 0.03082 0.00761 -0.01230 31 4XZ -0.03048 0.01295 0.05847 -0.00698 0.02686 32 4YZ 0.00408 -0.01069 0.00839 -0.00443 0.00485 33 4 H 1S 0.14199 -0.02624 -0.04705 -0.06544 -0.26549 34 2S 0.22306 0.06824 -0.14423 -0.09517 0.01617 35 5 C 1S -0.02044 0.00927 -0.00847 0.00282 -0.02959 36 2S 0.02796 -0.03004 0.11510 0.06210 0.00224 37 2PX 0.03000 0.16678 -0.29422 -0.01155 -0.19797 38 2PY 0.23552 -0.02685 -0.08494 -0.17393 -0.12558 39 2PZ 0.13896 0.32216 -0.16388 0.22475 0.12129 40 3S -0.26836 -0.22037 -0.40969 -0.16604 -0.15025 41 3PX 0.34811 -0.11535 0.58391 -0.11445 0.29315 42 3PY -0.39315 -0.22717 0.09298 0.00014 0.14009 43 3PZ -0.24606 -0.37469 0.12964 -0.14230 -0.28275 44 4XX 0.00211 -0.01588 0.03295 -0.00218 -0.06100 45 4YY -0.06730 0.00625 0.00801 0.04185 -0.00176 46 4ZZ 0.02606 0.00754 -0.03768 -0.01906 0.02323 47 4XY -0.00552 -0.00079 -0.03082 0.00760 0.01230 48 4XZ 0.03048 -0.01295 0.05847 0.00698 0.02686 49 4YZ 0.00408 -0.01069 -0.00839 -0.00443 -0.00485 50 6 H 1S -0.14199 0.02624 -0.04705 0.06545 -0.26548 51 2S -0.22306 -0.06824 -0.14423 0.09517 0.01617 52 7 C 1S -0.01360 -0.00899 0.01268 0.01818 0.03071 53 2S 0.07958 -0.04610 -0.14273 -0.22060 -0.23802 54 2PX -0.31746 0.27230 -0.24279 0.13155 -0.17285 55 2PY 0.08670 -0.05490 -0.13375 -0.20278 -0.07690 56 2PZ 0.15104 0.34980 -0.14626 -0.13842 -0.00277 57 3S -0.27141 0.40721 0.60872 1.00499 0.81437 58 3PX 0.42069 -0.48472 0.44932 -0.41796 0.37489 59 3PY -0.15743 0.38935 0.46628 0.64368 0.12225 60 3PZ 0.07787 -0.29302 0.14647 0.60204 0.00238 61 4XX -0.01648 0.00092 -0.01987 -0.00765 0.04208 62 4YY 0.00656 -0.00684 -0.01294 -0.01127 -0.03830 63 4ZZ 0.00341 0.00378 0.04068 0.03102 0.00971 64 4XY 0.02651 0.00537 -0.00018 0.00721 -0.02055 65 4XZ -0.01232 0.00258 -0.03769 -0.01499 0.00306 66 4YZ 0.02488 0.01712 -0.00320 0.04444 0.00177 67 8 H 1S 0.00066 -0.04184 0.03432 0.05665 -0.00303 68 2S -0.04205 0.10443 0.19770 0.20156 0.08380 69 9 C 1S -0.01468 -0.01586 -0.01196 0.02901 -0.01251 70 2S 0.09191 0.14240 0.11446 -0.35948 0.03153 71 2PX 0.02530 0.03146 0.14895 -0.02582 0.09404 72 2PY -0.06655 -0.17622 -0.02602 0.34102 0.24120 73 2PZ 0.01565 0.07232 -0.36478 0.44711 -0.11406 74 3S -0.18559 -0.31549 -0.05320 1.34269 -0.26883 75 3PX -0.17757 0.00323 -0.26460 0.06480 -0.15924 76 3PY 0.15076 0.32946 0.23025 -0.83553 -0.38758 77 3PZ -0.23466 -0.29358 0.69646 -1.47229 0.13322 78 4XX 0.02904 0.04013 -0.03248 -0.00896 0.02513 79 4YY -0.00661 -0.01794 0.04349 0.02864 -0.03285 80 4ZZ -0.02461 -0.01436 0.00066 -0.01335 -0.01123 81 4XY 0.00323 0.00028 0.00933 0.00077 0.01882 82 4XZ 0.00873 0.00263 0.01077 -0.01159 0.02054 83 4YZ 0.00046 0.00953 0.02303 -0.00918 0.00134 84 10 H 1S 0.06786 -0.04136 -0.09866 0.07293 0.06168 85 2S 0.12437 -0.09726 -0.16475 0.32478 -0.00893 86 11 H 1S -0.02984 0.05113 -0.17735 0.17331 -0.04290 87 2S -0.12440 0.00236 -0.16010 0.27026 0.04867 88 12 C 1S 0.01468 0.01586 -0.01196 -0.02901 -0.01251 89 2S -0.09191 -0.14240 0.11446 0.35948 0.03154 90 2PX -0.02530 -0.03145 0.14895 0.02581 0.09404 91 2PY -0.06655 -0.17622 0.02601 0.34103 -0.24118 92 2PZ -0.01565 -0.07232 -0.36477 -0.44711 -0.11407 93 3S 0.18558 0.31549 -0.05318 -1.34268 -0.26888 94 3PX 0.17757 -0.00323 -0.26459 -0.06480 -0.15924 95 3PY 0.15076 0.32946 -0.23025 -0.83555 0.38754 96 3PZ 0.23466 0.29358 0.69644 1.47229 0.13326 97 4XX -0.02904 -0.04013 -0.03248 0.00896 0.02513 98 4YY 0.00661 0.01794 0.04349 -0.02864 -0.03285 99 4ZZ 0.02461 0.01436 0.00066 0.01335 -0.01123 100 4XY 0.00323 0.00028 -0.00933 0.00077 -0.01882 101 4XZ -0.00873 -0.00263 0.01077 0.01159 0.02054 102 4YZ 0.00046 0.00953 -0.02303 -0.00918 -0.00134 103 13 H 1S -0.06787 0.04136 -0.09866 -0.07294 0.06168 104 2S -0.12437 0.09726 -0.16474 -0.32479 -0.00894 105 14 H 1S 0.02984 -0.05113 -0.17735 -0.17332 -0.04291 106 2S 0.12440 -0.00236 -0.16009 -0.27026 0.04866 107 15 C 1S 0.00000 0.00000 0.00172 0.00000 -0.00798 108 2S 0.00000 0.00000 0.11173 0.00000 -0.04048 109 2PX 0.00000 0.00000 -0.03302 0.00000 0.05386 110 2PY -0.02306 0.08404 0.00000 0.06329 0.00000 111 2PZ 0.00000 0.00000 -0.01303 0.00000 -0.00554 112 3S 0.00000 0.00000 -0.19758 -0.00001 0.18990 113 3PX 0.00000 0.00000 0.27313 0.00001 -0.39649 114 3PY -0.05527 -0.08589 0.00000 -0.21884 0.00000 115 3PZ 0.00000 0.00000 -0.13670 -0.00001 0.37340 116 4XX 0.00000 0.00000 0.00888 0.00000 0.03001 117 4YY 0.00000 0.00000 -0.00015 0.00000 -0.01398 118 4ZZ 0.00000 0.00000 0.00671 0.00000 -0.03003 119 4XY 0.02919 0.00684 0.00000 0.02019 0.00000 120 4XZ 0.00000 0.00000 0.03743 0.00000 -0.04128 121 4YZ -0.01315 0.00513 0.00000 0.00641 0.00000 122 16 C 1S -0.01077 0.01794 0.00126 0.00729 -0.01343 123 2S -0.00186 -0.36381 0.11407 -0.09682 -0.09210 124 2PX 0.51481 0.05957 -0.21998 0.04996 0.45576 125 2PY -0.18337 0.39055 0.07618 -0.19184 0.17029 126 2PZ -0.02331 -0.01567 0.05517 -0.12406 -0.00130 127 3S -0.15235 1.76743 -0.28782 0.26848 0.23232 128 3PX -1.42396 -0.14162 0.47532 -0.36601 -0.73571 129 3PY 0.36551 -1.19526 -0.16496 0.50365 -0.20261 130 3PZ -0.00825 0.43920 0.01001 0.25940 0.00101 131 4XX 0.02328 -0.00091 -0.01795 0.02772 0.00616 132 4YY -0.01777 0.03390 -0.00676 -0.02058 -0.03562 133 4ZZ 0.00877 -0.01946 0.01585 0.01064 0.01332 134 4XY -0.01120 -0.00255 0.02870 -0.00756 -0.02294 135 4XZ -0.02750 0.03291 0.00867 0.02800 0.01174 136 4YZ -0.00460 0.00968 -0.01717 -0.00054 0.02661 137 17 C 1S 0.01077 -0.01794 0.00126 -0.00729 -0.01343 138 2S 0.00186 0.36381 0.11407 0.09682 -0.09210 139 2PX -0.51481 -0.05957 -0.21997 -0.04998 0.45576 140 2PY -0.18337 0.39055 -0.07618 -0.19183 -0.17030 141 2PZ 0.02331 0.01567 0.05517 0.12407 -0.00130 142 3S 0.15234 -1.76742 -0.28781 -0.26849 0.23232 143 3PX 1.42396 0.14162 0.47531 0.36604 -0.73569 144 3PY 0.36551 -1.19525 0.16496 0.50365 0.20263 145 3PZ 0.00824 -0.43920 0.01002 -0.25940 0.00100 146 4XX -0.02328 0.00091 -0.01795 -0.02772 0.00616 147 4YY 0.01777 -0.03390 -0.00676 0.02059 -0.03561 148 4ZZ -0.00877 0.01946 0.01585 -0.01064 0.01332 149 4XY -0.01120 -0.00255 -0.02870 -0.00756 0.02294 150 4XZ 0.02750 -0.03291 0.00867 -0.02800 0.01174 151 4YZ -0.00460 0.00968 0.01717 -0.00054 -0.02661 152 18 H 1S 0.00000 0.00000 0.12914 0.00000 -0.07053 153 2S 0.00000 0.00000 0.11525 0.00000 -0.22530 154 19 H 1S 0.01551 0.13688 0.15062 -0.03467 -0.08134 155 2S -0.15775 0.25827 0.10206 -0.15255 -0.03275 156 20 H 1S -0.01551 -0.13688 0.15062 0.03467 -0.08134 157 2S 0.15775 -0.25827 0.10205 0.15256 -0.03275 158 21 H 1S 0.00000 0.00000 0.12430 0.00001 -0.26809 159 2S 0.00000 0.00000 0.05327 0.00000 -0.14622 160 22 O 1S -0.01058 0.00168 -0.00859 -0.00404 0.00323 161 2S 0.02985 -0.08392 0.07383 0.02467 -0.02406 162 2PX -0.05608 -0.05859 -0.04712 -0.01796 0.08996 163 2PY -0.14273 0.02457 -0.12533 -0.03652 0.02000 164 2PZ 0.03990 0.00938 0.01270 0.00438 -0.01608 165 3S 0.51730 0.28339 0.15128 0.17230 -0.16585 166 3PX 0.19358 0.08892 0.11653 0.13427 -0.09274 167 3PY 0.08902 0.11175 0.06887 0.00312 -0.07313 168 3PZ -0.16118 -0.01383 -0.08225 -0.08422 0.08440 169 4XX 0.05106 -0.01169 0.04900 0.04534 -0.04248 170 4YY -0.00507 -0.00676 0.01407 -0.00476 -0.00017 171 4ZZ 0.00512 -0.03575 0.01160 -0.00901 0.00871 172 4XY 0.02000 0.02534 0.01812 0.00828 -0.01071 173 4XZ -0.06075 -0.00198 -0.02613 -0.01411 0.02896 174 4YZ -0.01491 -0.01372 0.00248 -0.00768 0.00902 175 23 O 1S 0.01058 -0.00168 -0.00859 0.00403 0.00323 176 2S -0.02985 0.08392 0.07383 -0.02466 -0.02406 177 2PX 0.05608 0.05859 -0.04712 0.01796 0.08996 178 2PY -0.14273 0.02457 0.12533 -0.03651 -0.02000 179 2PZ -0.03990 -0.00938 0.01270 -0.00438 -0.01608 180 3S -0.51730 -0.28339 0.15128 -0.17229 -0.16586 181 3PX -0.19358 -0.08892 0.11654 -0.13427 -0.09275 182 3PY 0.08902 0.11175 -0.06887 0.00312 0.07313 183 3PZ 0.16118 0.01383 -0.08225 0.08421 0.08441 184 4XX -0.05106 0.01169 0.04900 -0.04533 -0.04248 185 4YY 0.00507 0.00676 0.01407 0.00476 -0.00017 186 4ZZ -0.00512 0.03575 0.01160 0.00901 0.00871 187 4XY 0.02000 0.02534 -0.01812 0.00828 0.01071 188 4XZ 0.06075 0.00198 -0.02613 0.01411 0.02896 189 4YZ -0.01491 -0.01372 -0.00247 -0.00768 -0.00902 81 82 83 84 85 V V V V V Eigenvalues -- 0.66157 0.67635 0.67882 0.71029 0.71287 1 1 C 1S -0.00583 -0.02111 -0.01910 0.00538 -0.00360 2 2S -0.00615 0.07266 0.21959 0.07159 0.00203 3 2PX -0.48945 -0.09645 0.31259 -0.05551 0.23344 4 2PY 0.16053 0.08610 -0.23394 -0.08579 -0.05123 5 2PZ 0.05553 -0.02953 -0.20677 -0.62069 0.07680 6 3S 0.00511 -0.47297 -1.27067 -0.33686 0.05899 7 3PX 1.27459 0.16264 -0.51857 0.16216 -0.90758 8 3PY -0.52706 -0.27448 0.75645 0.35858 -0.01368 9 3PZ -0.07775 0.18638 0.46978 1.67770 0.04093 10 4XX -0.01153 -0.02642 0.01030 -0.00422 -0.01909 11 4YY 0.04409 -0.00682 0.00944 -0.02106 0.00138 12 4ZZ -0.03960 0.01798 -0.03955 0.03408 0.01772 13 4XY -0.01250 0.00102 -0.00211 -0.01690 -0.01054 14 4XZ -0.00208 0.01280 -0.00660 0.01326 -0.02320 15 4YZ 0.00075 -0.01016 0.00552 -0.00410 -0.00423 16 2 H 1S 0.11129 -0.22035 -0.07918 -0.07597 0.03234 17 2S 0.07320 0.07453 -0.23199 -0.04411 0.02160 18 3 C 1S -0.01113 -0.01583 0.05354 0.00095 0.03456 19 2S 0.02916 -0.14332 -0.20556 -0.04198 -0.06867 20 2PX 0.02632 0.05609 0.22054 0.13733 -0.29707 21 2PY 0.11718 -0.14400 0.03324 0.00598 0.15158 22 2PZ 0.25176 -0.23078 0.13096 0.06300 -0.45978 23 3S -0.68900 0.32316 0.35414 0.35648 -0.09214 24 3PX 0.21061 -0.18705 -0.43541 -0.56885 0.53013 25 3PY -0.28438 0.13668 0.43942 -0.03279 0.41559 26 3PZ -0.54551 0.40831 -0.18865 -0.13827 1.12477 27 4XX -0.04904 -0.01006 0.03377 -0.00168 0.03265 28 4YY -0.00970 -0.03580 0.01774 -0.00958 0.03371 29 4ZZ 0.03785 -0.00319 -0.01978 0.01613 -0.03688 30 4XY 0.04644 -0.00464 -0.00486 -0.02503 -0.00637 31 4XZ 0.00213 0.02063 -0.04954 -0.03248 -0.00409 32 4YZ -0.04284 -0.00232 0.00788 0.01103 -0.01082 33 4 H 1S 0.01126 -0.09494 0.14909 0.05617 0.14685 34 2S -0.13761 0.09006 -0.23486 0.20298 -0.20289 35 5 C 1S -0.01113 0.01583 -0.05355 0.00095 -0.03456 36 2S 0.02916 0.14331 0.20556 -0.04198 0.06867 37 2PX 0.02632 -0.05609 -0.22054 0.13733 0.29707 38 2PY -0.11718 -0.14400 0.03324 -0.00598 0.15158 39 2PZ 0.25176 0.23078 -0.13096 0.06299 0.45978 40 3S -0.68900 -0.32316 -0.35415 0.35648 0.09214 41 3PX 0.21061 0.18705 0.43541 -0.56884 -0.53014 42 3PY 0.28437 0.13668 0.43943 0.03278 0.41559 43 3PZ -0.54551 -0.40831 0.18865 -0.13825 -1.12477 44 4XX -0.04904 0.01006 -0.03377 -0.00168 -0.03265 45 4YY -0.00970 0.03580 -0.01774 -0.00958 -0.03371 46 4ZZ 0.03785 0.00319 0.01978 0.01613 0.03688 47 4XY -0.04644 -0.00464 -0.00486 0.02503 -0.00637 48 4XZ 0.00213 -0.02063 0.04954 -0.03248 0.00409 49 4YZ 0.04284 -0.00232 0.00788 -0.01103 -0.01082 50 6 H 1S 0.01126 0.09494 -0.14909 0.05618 -0.14685 51 2S -0.13761 -0.09006 0.23486 0.20298 0.20290 52 7 C 1S -0.00583 0.02111 0.01910 0.00538 0.00360 53 2S -0.00615 -0.07266 -0.21959 0.07159 -0.00203 54 2PX -0.48944 0.09645 -0.31259 -0.05551 -0.23345 55 2PY -0.16053 0.08610 -0.23394 0.08580 -0.05123 56 2PZ 0.05553 0.02953 0.20677 -0.62069 -0.07681 57 3S 0.00510 0.47297 1.27067 -0.33685 -0.05899 58 3PX 1.27459 -0.16264 0.51858 0.16215 0.90758 59 3PY 0.52706 -0.27448 0.75645 -0.35858 -0.01368 60 3PZ -0.07775 -0.18639 -0.46978 1.67770 -0.04090 61 4XX -0.01153 0.02642 -0.01030 -0.00422 0.01909 62 4YY 0.04409 0.00682 -0.00944 -0.02106 -0.00138 63 4ZZ -0.03960 -0.01798 0.03955 0.03408 -0.01772 64 4XY 0.01250 0.00102 -0.00211 0.01690 -0.01054 65 4XZ -0.00208 -0.01280 0.00660 0.01326 0.02320 66 4YZ -0.00075 -0.01016 0.00552 0.00410 -0.00423 67 8 H 1S 0.11129 0.22035 0.07918 -0.07597 -0.03234 68 2S 0.07320 -0.07453 0.23200 -0.04411 -0.02160 69 9 C 1S 0.01162 -0.01610 -0.00659 -0.01917 0.00705 70 2S -0.02417 0.20823 -0.04254 0.06871 -0.00890 71 2PX -0.09640 -0.05421 -0.00392 -0.07525 0.04796 72 2PY -0.14421 -0.46797 -0.24282 0.25763 0.14547 73 2PZ 0.09579 0.06738 0.33492 -0.12313 -0.06913 74 3S 0.04686 -0.91933 0.01251 -0.85230 0.10083 75 3PX 0.02669 0.09355 0.02723 0.05748 -0.01324 76 3PY 0.24957 1.28422 0.19062 -0.59773 -0.32169 77 3PZ -0.13964 0.36802 -0.93710 0.46722 0.39059 78 4XX -0.00507 0.00812 0.01735 0.03568 -0.01175 79 4YY 0.01266 -0.04286 -0.02531 -0.01335 0.01370 80 4ZZ -0.00238 0.03426 -0.00527 -0.05403 0.01011 81 4XY -0.00259 -0.00089 0.00080 -0.02443 -0.00337 82 4XZ -0.00876 -0.02629 0.01773 -0.01990 -0.01591 83 4YZ 0.02860 -0.00452 0.00835 0.00242 -0.00240 84 10 H 1S 0.04243 -0.21622 0.10635 -0.19045 -0.03624 85 2S -0.01771 -0.23729 0.09838 0.05098 0.00262 86 11 H 1S 0.14093 -0.06674 -0.04133 0.00475 -0.00244 87 2S 0.03018 -0.26608 0.11507 -0.10876 -0.07608 88 12 C 1S 0.01162 0.01610 0.00659 -0.01917 -0.00705 89 2S -0.02417 -0.20823 0.04254 0.06871 0.00890 90 2PX -0.09640 0.05421 0.00392 -0.07525 -0.04796 91 2PY 0.14421 -0.46797 -0.24282 -0.25763 0.14547 92 2PZ 0.09579 -0.06738 -0.33492 -0.12314 0.06912 93 3S 0.04686 0.91934 -0.01251 -0.85230 -0.10084 94 3PX 0.02670 -0.09355 -0.02723 0.05748 0.01324 95 3PY -0.24957 1.28422 0.19062 0.59774 -0.32168 96 3PZ -0.13964 -0.36802 0.93710 0.46723 -0.39058 97 4XX -0.00507 -0.00812 -0.01735 0.03568 0.01175 98 4YY 0.01266 0.04286 0.02531 -0.01335 -0.01371 99 4ZZ -0.00238 -0.03426 0.00527 -0.05403 -0.01011 100 4XY 0.00259 -0.00089 0.00080 0.02443 -0.00337 101 4XZ -0.00876 0.02629 -0.01773 -0.01990 0.01591 102 4YZ -0.02860 -0.00452 0.00835 -0.00242 -0.00240 103 13 H 1S 0.04243 0.21622 -0.10635 -0.19045 0.03624 104 2S -0.01771 0.23729 -0.09838 0.05099 -0.00262 105 14 H 1S 0.14093 0.06674 0.04133 0.00475 0.00244 106 2S 0.03018 0.26608 -0.11507 -0.10876 0.07608 107 15 C 1S 0.01607 0.00000 0.00000 0.01419 0.00000 108 2S 0.09702 0.00000 0.00000 0.02198 0.00000 109 2PX 0.01126 0.00000 0.00000 -0.11727 0.00000 110 2PY 0.00000 -0.12315 0.10772 0.00000 -0.03678 111 2PZ 0.18448 0.00000 0.00000 -0.10563 0.00000 112 3S -0.38386 0.00000 0.00000 -0.17053 0.00000 113 3PX -0.04685 0.00000 0.00000 0.38642 0.00000 114 3PY 0.00000 0.20392 -0.18392 0.00000 0.23004 115 3PZ -0.52757 0.00000 0.00000 0.22803 0.00000 116 4XX 0.01151 0.00000 0.00000 0.02512 0.00000 117 4YY 0.00496 0.00000 0.00000 0.00970 0.00000 118 4ZZ 0.02157 0.00000 0.00000 -0.00750 0.00000 119 4XY 0.00000 0.00888 -0.01924 0.00000 -0.03067 120 4XZ 0.01546 0.00000 0.00000 0.00338 0.00000 121 4YZ 0.00000 -0.01538 -0.00060 0.00000 -0.00440 122 16 C 1S 0.01245 -0.00628 0.01666 0.01037 0.01235 123 2S -0.04242 0.05319 -0.06359 -0.08622 0.12022 124 2PX 0.01281 -0.13531 -0.24316 0.00452 -0.21773 125 2PY -0.22657 -0.36924 0.06868 -0.20320 -0.12132 126 2PZ -0.10301 -0.11669 -0.02595 -0.04427 0.14790 127 3S 0.79489 -0.57526 0.14275 0.89665 -1.12032 128 3PX -0.13727 0.27807 1.02085 0.27713 1.17312 129 3PY 0.65492 1.18273 -0.26103 0.48545 0.15989 130 3PZ 0.42301 0.20606 -0.13608 0.14165 -0.75693 131 4XX 0.03252 0.03758 -0.01646 0.03542 -0.04567 132 4YY 0.02407 -0.03170 0.00284 0.01590 -0.00801 133 4ZZ -0.00487 -0.01747 0.00874 -0.01777 0.01527 134 4XY -0.00311 0.01638 0.00094 0.02823 0.00165 135 4XZ 0.02253 -0.00010 0.01595 0.02035 -0.01516 136 4YZ -0.01817 0.00562 -0.00534 0.01752 -0.01276 137 17 C 1S 0.01245 0.00628 -0.01666 0.01037 -0.01235 138 2S -0.04242 -0.05319 0.06359 -0.08622 -0.12023 139 2PX 0.01281 0.13531 0.24316 0.00452 0.21773 140 2PY 0.22657 -0.36924 0.06868 0.20320 -0.12131 141 2PZ -0.10301 0.11668 0.02595 -0.04426 -0.14790 142 3S 0.79489 0.57525 -0.14275 0.89663 1.12034 143 3PX -0.13726 -0.27807 -1.02086 0.27714 -1.17311 144 3PY -0.65492 1.18273 -0.26103 -0.48545 0.15988 145 3PZ 0.42301 -0.20606 0.13609 0.14164 0.75694 146 4XX 0.03252 -0.03758 0.01646 0.03542 0.04567 147 4YY 0.02407 0.03170 -0.00284 0.01590 0.00801 148 4ZZ -0.00487 0.01747 -0.00874 -0.01777 -0.01527 149 4XY 0.00311 0.01638 0.00094 -0.02823 0.00165 150 4XZ 0.02253 0.00010 -0.01595 0.02035 0.01516 151 4YZ 0.01817 0.00562 -0.00534 -0.01752 -0.01276 152 18 H 1S 0.07748 0.00000 0.00000 0.12919 0.00000 153 2S -0.09675 0.00000 0.00000 0.20928 0.00000 154 19 H 1S 0.11813 -0.15245 0.07242 0.02056 0.13082 155 2S -0.07588 -0.00069 -0.03792 -0.02295 -0.20881 156 20 H 1S 0.11813 0.15245 -0.07242 0.02056 -0.13082 157 2S -0.07588 0.00069 0.03792 -0.02295 0.20881 158 21 H 1S 0.15919 0.00000 0.00000 0.02899 0.00000 159 2S 0.33527 0.00000 0.00000 -0.07690 0.00000 160 22 O 1S -0.00037 -0.00640 0.00847 -0.00095 0.01417 161 2S 0.17242 0.04007 0.09304 0.05557 0.00195 162 2PX 0.12205 -0.02607 0.12592 -0.03165 0.07966 163 2PY -0.02324 -0.09061 0.04328 0.07789 0.06057 164 2PZ 0.13576 -0.08003 0.13118 -0.02164 0.08129 165 3S -0.55372 0.07396 -0.63690 -0.16921 -0.65753 166 3PX -0.19084 0.07129 -0.20027 -0.09965 -0.36766 167 3PY 0.03486 -0.00496 -0.06392 0.01522 -0.12795 168 3PZ 0.03548 0.06039 0.02374 -0.02455 0.12764 169 4XX 0.01003 0.03234 0.00056 -0.00509 -0.04681 170 4YY 0.05528 -0.00968 0.03527 0.02388 0.00294 171 4ZZ 0.06209 0.01132 0.03335 0.01202 0.03327 172 4XY 0.00928 -0.01950 0.00916 -0.00338 -0.02126 173 4XZ -0.00157 0.00331 0.00886 0.00689 0.01896 174 4YZ 0.00814 0.02021 0.00970 0.00544 0.01823 175 23 O 1S -0.00037 0.00640 -0.00847 -0.00095 -0.01417 176 2S 0.17242 -0.04007 -0.09304 0.05557 -0.00195 177 2PX 0.12205 0.02607 -0.12592 -0.03165 -0.07966 178 2PY 0.02324 -0.09061 0.04328 -0.07789 0.06056 179 2PZ 0.13576 0.08003 -0.13118 -0.02164 -0.08129 180 3S -0.55372 -0.07396 0.63690 -0.16921 0.65752 181 3PX -0.19084 -0.07129 0.20027 -0.09965 0.36766 182 3PY -0.03485 -0.00496 -0.06392 -0.01522 -0.12795 183 3PZ 0.03548 -0.06039 -0.02374 -0.02455 -0.12764 184 4XX 0.01003 -0.03234 -0.00056 -0.00509 0.04681 185 4YY 0.05528 0.00968 -0.03526 0.02388 -0.00294 186 4ZZ 0.06209 -0.01132 -0.03335 0.01203 -0.03327 187 4XY -0.00928 -0.01950 0.00916 0.00338 -0.02126 188 4XZ -0.00157 -0.00331 -0.00886 0.00689 -0.01896 189 4YZ -0.00814 0.02021 0.00970 -0.00544 0.01823 86 87 88 89 90 V V V V V Eigenvalues -- 0.76818 0.79122 0.80528 0.80981 0.82923 1 1 C 1S -0.00285 -0.00492 0.01227 0.00363 -0.00559 2 2S -0.11240 -0.03423 0.03374 0.09787 0.06527 3 2PX -0.10623 0.11523 -0.34251 -0.07354 -0.09482 4 2PY 0.12816 -0.07366 -0.03923 -0.15789 -0.04999 5 2PZ -0.07439 -0.14583 -0.18922 -0.10390 0.00693 6 3S -0.30622 -0.02071 -0.17602 -0.08434 0.18034 7 3PX 0.55477 -0.60007 1.49413 0.39937 0.23761 8 3PY -0.03595 0.13052 0.05897 0.38830 -0.05523 9 3PZ 0.24075 0.43267 0.87629 0.51343 0.17485 10 4XX -0.07988 0.00588 0.00723 0.03487 0.03082 11 4YY 0.04200 0.00537 0.01850 -0.00951 -0.01576 12 4ZZ 0.00174 -0.02925 -0.01157 -0.00578 -0.00687 13 4XY 0.00230 0.03945 -0.03678 -0.01518 -0.01081 14 4XZ 0.00722 -0.06224 -0.00505 -0.00859 0.00941 15 4YZ 0.00651 -0.02068 0.02113 0.00234 -0.00299 16 2 H 1S 0.01714 0.04366 0.08575 0.03051 -0.00865 17 2S -0.13773 -0.11440 -0.07175 -0.16012 0.05914 18 3 C 1S -0.00561 0.00018 0.03650 0.01108 -0.00185 19 2S -0.32862 -0.03763 -0.06336 0.24537 0.20042 20 2PX 0.12775 0.00326 -0.23656 -0.14637 -0.06059 21 2PY 0.04225 -0.13559 0.45798 0.01233 0.04059 22 2PZ -0.15852 0.06746 0.24422 -0.09399 -0.02463 23 3S 0.14497 0.71432 0.29787 -0.40048 -0.39451 24 3PX -0.19178 -0.00943 0.48727 0.12426 0.09010 25 3PY -0.19106 0.58777 -1.19970 -0.14573 -0.12089 26 3PZ 0.20699 -0.08175 -0.90519 0.02810 0.00567 27 4XX 0.01547 -0.01743 -0.02400 0.02681 0.00784 28 4YY -0.04542 0.02203 0.09237 0.02205 0.01805 29 4ZZ -0.02367 -0.00282 -0.02776 -0.00078 -0.00471 30 4XY 0.03939 -0.06478 0.02401 0.01516 -0.00271 31 4XZ 0.04297 0.01120 -0.01728 -0.02400 -0.00284 32 4YZ -0.00216 0.02237 -0.00861 0.02158 0.01651 33 4 H 1S 0.06691 -0.26465 0.25281 0.08256 -0.02174 34 2S 0.05379 -0.06648 -0.17807 0.02467 0.10464 35 5 C 1S -0.00561 0.00018 -0.03650 0.01108 -0.00185 36 2S -0.32862 -0.03763 0.06336 0.24537 0.20042 37 2PX 0.12775 0.00326 0.23656 -0.14637 -0.06055 38 2PY -0.04225 0.13559 0.45798 -0.01233 -0.04057 39 2PZ -0.15852 0.06745 -0.24423 -0.09398 -0.02463 40 3S 0.14497 0.71431 -0.29788 -0.40048 -0.39450 41 3PX -0.19178 -0.00942 -0.48727 0.12426 0.08995 42 3PY 0.19106 -0.58776 -1.19969 0.14573 0.12081 43 3PZ 0.20699 -0.08175 0.90519 0.02809 0.00567 44 4XX 0.01547 -0.01743 0.02400 0.02681 0.00784 45 4YY -0.04542 0.02203 -0.09237 0.02205 0.01805 46 4ZZ -0.02367 -0.00282 0.02776 -0.00078 -0.00471 47 4XY -0.03939 0.06478 0.02401 -0.01516 0.00271 48 4XZ 0.04297 0.01120 0.01728 -0.02400 -0.00283 49 4YZ 0.00216 -0.02237 -0.00861 -0.02158 -0.01651 50 6 H 1S 0.06691 -0.26465 -0.25281 0.08256 -0.02175 51 2S 0.05379 -0.06648 0.17808 0.02467 0.10468 52 7 C 1S -0.00285 -0.00492 -0.01227 0.00363 -0.00559 53 2S -0.11240 -0.03423 -0.03374 0.09787 0.06527 54 2PX -0.10623 0.11523 0.34251 -0.07354 -0.09482 55 2PY -0.12816 0.07365 -0.03923 0.15788 0.04999 56 2PZ -0.07439 -0.14583 0.18922 -0.10390 0.00688 57 3S -0.30622 -0.02071 0.17601 -0.08434 0.18033 58 3PX 0.55477 -0.60007 -1.49413 0.39937 0.23758 59 3PY 0.03595 -0.13052 0.05897 -0.38830 0.05525 60 3PZ 0.24075 0.43265 -0.87629 0.51345 0.17511 61 4XX -0.07988 0.00588 -0.00723 0.03487 0.03082 62 4YY 0.04200 0.00537 -0.01850 -0.00951 -0.01576 63 4ZZ 0.00174 -0.02925 0.01157 -0.00578 -0.00687 64 4XY -0.00230 -0.03945 -0.03678 0.01518 0.01081 65 4XZ 0.00722 -0.06224 0.00505 -0.00859 0.00941 66 4YZ -0.00651 0.02068 0.02113 -0.00234 0.00299 67 8 H 1S 0.01714 0.04366 -0.08575 0.03051 -0.00866 68 2S -0.13773 -0.11440 0.07175 -0.16011 0.05917 69 9 C 1S -0.00355 0.00255 0.00165 0.01544 0.01364 70 2S -0.14841 -0.00795 0.01906 0.16600 0.02483 71 2PX 0.06384 -0.09303 0.05437 -0.16385 0.25020 72 2PY -0.03279 0.05654 0.02167 0.04304 -0.02757 73 2PZ -0.04999 -0.04999 0.03751 0.01060 0.00258 74 3S 0.39697 -0.32568 -0.26820 -0.68314 -0.28783 75 3PX -0.29059 0.38484 -0.24549 0.11904 -0.46171 76 3PY 0.25531 -0.24365 -0.42433 -0.38111 -0.13986 77 3PZ 0.32679 0.11401 -0.16965 -0.11075 -0.05287 78 4XX -0.02843 0.01149 0.03020 0.05996 0.04252 79 4YY 0.00654 -0.02560 0.00515 -0.01233 -0.01758 80 4ZZ 0.00734 0.00273 -0.03744 -0.00924 -0.01433 81 4XY 0.04606 -0.02444 -0.00249 0.09423 -0.00335 82 4XZ -0.00321 0.05366 -0.03292 0.04540 -0.02080 83 4YZ 0.02795 0.02259 0.00364 0.00603 0.00369 84 10 H 1S -0.04404 0.11845 -0.06161 0.43782 0.08896 85 2S -0.17430 -0.28108 0.31394 -0.25918 0.28863 86 11 H 1S -0.20487 0.03288 0.23930 -0.06951 0.22621 87 2S -0.25634 0.30093 -0.07974 0.42761 -0.28590 88 12 C 1S -0.00355 0.00255 -0.00165 0.01544 0.01364 89 2S -0.14841 -0.00795 -0.01906 0.16600 0.02484 90 2PX 0.06383 -0.09303 -0.05437 -0.16385 0.25023 91 2PY 0.03279 -0.05654 0.02167 -0.04304 0.02753 92 2PZ -0.04999 -0.04999 -0.03750 0.01060 0.00256 93 3S 0.39696 -0.32567 0.26820 -0.68315 -0.28787 94 3PX -0.29059 0.38484 0.24549 0.11904 -0.46181 95 3PY -0.25531 0.24364 -0.42433 0.38113 0.14004 96 3PZ 0.32680 0.11401 0.16965 -0.11074 -0.05273 97 4XX -0.02843 0.01149 -0.03020 0.05996 0.04252 98 4YY 0.00654 -0.02560 -0.00515 -0.01233 -0.01758 99 4ZZ 0.00734 0.00273 0.03744 -0.00925 -0.01433 100 4XY -0.04606 0.02444 -0.00249 -0.09423 0.00336 101 4XZ -0.00321 0.05366 0.03292 0.04540 -0.02080 102 4YZ -0.02796 -0.02259 0.00364 -0.00603 -0.00369 103 13 H 1S -0.04404 0.11846 0.06161 0.43782 0.08894 104 2S -0.17430 -0.28108 -0.31394 -0.25918 0.28870 105 14 H 1S -0.20487 0.03287 -0.23930 -0.06951 0.22621 106 2S -0.25634 0.30093 0.07975 0.42761 -0.28595 107 15 C 1S -0.04189 -0.02704 0.00000 -0.01069 -0.01492 108 2S -0.28368 0.10837 0.00000 0.46580 0.40117 109 2PX -0.02397 0.14303 0.00000 0.24667 -0.53522 110 2PY 0.00000 0.00000 -0.09062 0.00000 0.00000 111 2PZ 0.10012 0.23237 0.00000 0.42255 -0.45070 112 3S 0.79824 -0.07558 0.00000 -0.77686 -0.78160 113 3PX -0.09533 -0.66250 0.00000 -0.44194 1.20629 114 3PY 0.00000 0.00000 0.21099 0.00000 -0.00001 115 3PZ -0.24365 -0.69265 0.00000 -0.96445 0.92770 116 4XX -0.04558 -0.10308 0.00000 0.01308 -0.14337 117 4YY 0.02932 -0.01073 0.00000 0.09187 0.07117 118 4ZZ -0.04576 0.08790 0.00000 -0.04349 0.10378 119 4XY 0.00000 0.00000 -0.00378 0.00000 0.00000 120 4XZ -0.04297 -0.03124 0.00000 0.01878 -0.01233 121 4YZ 0.00000 0.00000 -0.00288 0.00000 0.00000 122 16 C 1S -0.00956 0.01695 0.01077 -0.01062 0.00779 123 2S -0.33706 -0.04642 0.05737 0.25186 0.09178 124 2PX -0.17733 -0.07837 -0.14216 -0.11250 -0.01853 125 2PY -0.04028 -0.03686 -0.25939 -0.04573 -0.10173 126 2PZ -0.11670 -0.04986 -0.02484 -0.04527 0.14559 127 3S 1.01191 -0.17921 -0.10280 0.00128 0.09909 128 3PX 0.21654 0.24474 1.00486 0.50722 0.09013 129 3PY 0.34749 -0.20562 1.56923 0.06578 0.24048 130 3PZ 0.34747 0.09023 0.36357 0.21838 -0.39011 131 4XX 0.04904 -0.03497 0.03903 0.00858 -0.01026 132 4YY -0.03104 -0.03772 -0.02004 0.04999 0.03106 133 4ZZ -0.05304 0.07705 0.00254 -0.03608 0.00699 134 4XY -0.02768 -0.02607 0.01413 -0.00574 -0.01944 135 4XZ -0.01911 -0.01246 0.02204 0.01710 0.00878 136 4YZ -0.00159 -0.05132 0.00275 0.09124 0.06189 137 17 C 1S -0.00956 0.01695 -0.01077 -0.01062 0.00779 138 2S -0.33706 -0.04642 -0.05737 0.25186 0.09175 139 2PX -0.17733 -0.07837 0.14216 -0.11250 -0.01853 140 2PY 0.04028 0.03686 -0.25939 0.04573 0.10175 141 2PZ -0.11670 -0.04986 0.02484 -0.04526 0.14561 142 3S 1.01191 -0.17921 0.10280 0.00128 0.09914 143 3PX 0.21654 0.24474 -1.00486 0.50722 0.09020 144 3PY -0.34750 0.20564 1.56923 -0.06579 -0.24060 145 3PZ 0.34747 0.09024 -0.36357 0.21837 -0.39023 146 4XX 0.04904 -0.03497 -0.03903 0.00858 -0.01026 147 4YY -0.03104 -0.03772 0.02004 0.04999 0.03106 148 4ZZ -0.05304 0.07705 -0.00254 -0.03608 0.00700 149 4XY 0.02768 0.02607 0.01413 0.00574 0.01944 150 4XZ -0.01911 -0.01246 -0.02204 0.01710 0.00878 151 4YZ 0.00159 0.05132 0.00275 -0.09124 -0.06189 152 18 H 1S -0.44383 -0.50170 0.00000 0.00394 -0.65420 153 2S -0.06363 -0.06350 0.00000 -0.24653 1.71645 154 19 H 1S -0.13967 0.44516 -0.00698 -0.23777 -0.12920 155 2S 0.03579 -0.23218 -0.10469 0.48808 -0.12901 156 20 H 1S -0.13967 0.44516 0.00698 -0.23777 -0.12917 157 2S 0.03579 -0.23217 0.10469 0.48807 -0.12913 158 21 H 1S -0.29650 0.14078 0.00000 -0.29941 0.28772 159 2S 0.15108 0.23024 0.00000 0.98326 -0.84458 160 22 O 1S 0.01923 -0.00409 0.00009 0.00229 0.00077 161 2S -0.26085 -0.04740 -0.09233 0.03785 0.02419 162 2PX 0.18927 0.13249 -0.04455 0.01339 0.09200 163 2PY 0.16608 -0.03747 0.00340 0.07803 0.03714 164 2PZ 0.04114 -0.04307 -0.06756 -0.02872 0.05045 165 3S -0.05236 0.22893 0.09830 0.09217 0.07941 166 3PX -0.26980 0.05115 0.03295 0.08749 -0.12603 167 3PY -0.25205 0.02828 -0.11790 -0.03800 0.02461 168 3PZ -0.02088 0.05481 0.12970 0.06225 -0.10817 169 4XX -0.08582 0.01643 -0.01603 0.03289 0.05527 170 4YY -0.09047 -0.01624 -0.04661 -0.01982 -0.01465 171 4ZZ -0.04531 -0.04635 -0.01893 0.02719 -0.01911 172 4XY 0.00901 -0.01552 -0.02650 -0.01724 -0.05740 173 4XZ 0.00353 0.01660 0.02341 -0.04373 -0.01972 174 4YZ -0.00620 -0.02058 0.00715 0.03211 -0.00888 175 23 O 1S 0.01923 -0.00409 -0.00009 0.00229 0.00077 176 2S -0.26085 -0.04740 0.09233 0.03785 0.02419 177 2PX 0.18927 0.13249 0.04455 0.01339 0.09201 178 2PY -0.16608 0.03747 0.00340 -0.07803 -0.03714 179 2PZ 0.04114 -0.04306 0.06756 -0.02872 0.05046 180 3S -0.05236 0.22893 -0.09830 0.09216 0.07938 181 3PX -0.26980 0.05115 -0.03295 0.08749 -0.12605 182 3PY 0.25205 -0.02828 -0.11790 0.03800 -0.02461 183 3PZ -0.02088 0.05481 -0.12970 0.06225 -0.10818 184 4XX -0.08582 0.01643 0.01603 0.03289 0.05527 185 4YY -0.09047 -0.01624 0.04661 -0.01982 -0.01465 186 4ZZ -0.04531 -0.04635 0.01893 0.02719 -0.01910 187 4XY -0.00901 0.01552 -0.02650 0.01724 0.05740 188 4XZ 0.00353 0.01660 -0.02341 -0.04373 -0.01972 189 4YZ 0.00620 0.02058 0.00715 -0.03211 0.00888 91 92 93 94 95 V V V V V Eigenvalues -- 0.83011 0.83961 0.84421 0.85291 0.85981 1 1 C 1S -0.01234 -0.02252 -0.00308 0.01214 -0.02873 2 2S 0.03304 0.04798 -0.05764 0.10591 0.37827 3 2PX -0.01011 -0.04715 0.05456 -0.08524 0.00890 4 2PY 0.06852 0.38112 0.08974 -0.26003 0.47732 5 2PZ -0.39663 0.18687 -0.23416 0.06362 -0.11866 6 3S -0.03382 1.05077 0.67481 -0.16099 -0.79240 7 3PX -0.14837 0.59986 -0.67003 0.49657 0.47687 8 3PY -0.20802 -1.81462 -0.64554 0.73582 -1.00355 9 3PZ 2.11318 -1.27250 1.01441 -0.12333 0.46295 10 4XX -0.01204 0.05171 -0.00831 0.00130 0.06665 11 4YY -0.02317 -0.01816 0.00858 -0.02354 -0.10981 12 4ZZ 0.02854 -0.01501 0.00413 0.04257 0.06367 13 4XY 0.01355 -0.01833 -0.01049 -0.03443 -0.00787 14 4XZ 0.00891 -0.02347 -0.00210 0.00158 -0.02108 15 4YZ -0.01803 0.02080 0.01841 0.02152 0.00649 16 2 H 1S -0.10853 -0.16398 -0.00776 0.05706 -0.43534 17 2S 0.23261 0.95075 0.23809 -0.34280 1.32890 18 3 C 1S -0.01747 0.01025 0.01971 0.00073 0.00185 19 2S 0.00645 0.11777 -0.18356 0.37042 0.10066 20 2PX 0.28115 -0.34897 -0.27948 0.02172 0.04918 21 2PY -0.17970 -0.20044 -0.31057 0.15641 0.14895 22 2PZ -0.01426 0.21597 0.12825 0.04448 -0.07755 23 3S 0.02149 -1.91948 -0.73362 -0.94795 -0.01887 24 3PX -1.15351 2.29453 0.89489 -0.20325 0.07378 25 3PY 0.76276 0.80795 1.94898 -0.66539 -0.62364 26 3PZ -0.01784 -1.00359 -0.71232 0.09254 -0.10380 27 4XX 0.01324 -0.00034 0.00990 0.06031 -0.00736 28 4YY -0.03596 -0.03877 -0.06970 0.01261 0.04286 29 4ZZ 0.00964 0.00741 0.01003 -0.01881 -0.00755 30 4XY -0.01486 -0.00520 0.00396 0.00443 -0.03156 31 4XZ 0.00847 0.00750 -0.01574 -0.00256 0.00223 32 4YZ 0.00894 -0.00163 0.00216 0.00015 0.02033 33 4 H 1S -0.13700 0.12059 0.18465 0.10799 -0.05724 34 2S 0.30840 -1.20980 -1.25569 0.45324 0.26531 35 5 C 1S 0.01747 -0.01025 -0.01971 0.00073 -0.00185 36 2S -0.00642 -0.11777 0.18356 0.37042 -0.10067 37 2PX -0.28116 0.34897 0.27948 0.02171 -0.04919 38 2PY -0.17970 -0.20044 -0.31058 -0.15641 0.14896 39 2PZ 0.01426 -0.21597 -0.12826 0.04448 0.07755 40 3S -0.02154 1.91949 0.73361 -0.94794 0.01889 41 3PX 1.15353 -2.29453 -0.89490 -0.20325 -0.07374 42 3PY 0.76277 0.80794 1.94899 0.66540 -0.62366 43 3PZ 0.01784 1.00359 0.71232 0.09253 0.10378 44 4XX -0.01324 0.00034 -0.00990 0.06031 0.00736 45 4YY 0.03596 0.03877 0.06970 0.01261 -0.04286 46 4ZZ -0.00964 -0.00741 -0.01003 -0.01881 0.00755 47 4XY -0.01486 -0.00520 0.00396 -0.00443 -0.03157 48 4XZ -0.00847 -0.00750 0.01574 -0.00256 -0.00223 49 4YZ 0.00893 -0.00163 0.00216 -0.00015 0.02033 50 6 H 1S 0.13700 -0.12059 -0.18465 0.10799 0.05726 51 2S -0.30839 1.20980 1.25570 0.45324 -0.26536 52 7 C 1S 0.01234 0.02252 0.00308 0.01214 0.02873 53 2S -0.03303 -0.04798 0.05764 0.10592 -0.37826 54 2PX 0.01010 0.04715 -0.05457 -0.08524 -0.00890 55 2PY 0.06853 0.38112 0.08974 0.26003 0.47731 56 2PZ 0.39663 -0.18687 0.23416 0.06362 0.11866 57 3S 0.03383 -1.05077 -0.67481 -0.16099 0.79239 58 3PX 0.14840 -0.59986 0.67004 0.49657 -0.47687 59 3PY -0.20800 -1.81461 -0.64554 -0.73581 -1.00352 60 3PZ -2.11316 1.27250 -1.01441 -0.12332 -0.46296 61 4XX 0.01204 -0.05171 0.00831 0.00130 -0.06665 62 4YY 0.02317 0.01816 -0.00858 -0.02354 0.10981 63 4ZZ -0.02854 0.01501 -0.00413 0.04257 -0.06367 64 4XY 0.01355 -0.01833 -0.01049 0.03443 -0.00787 65 4XZ -0.00890 0.02347 0.00210 0.00158 0.02108 66 4YZ -0.01803 0.02080 0.01841 -0.02152 0.00649 67 8 H 1S 0.10853 0.16398 0.00776 0.05706 0.43533 68 2S -0.23260 -0.95074 -0.23810 -0.34279 -1.32887 69 9 C 1S -0.00897 -0.01845 -0.00755 -0.00461 0.00555 70 2S 0.06736 0.07402 0.06957 0.31985 0.01465 71 2PX 0.26305 0.20409 -0.61563 0.34291 -0.04656 72 2PY 0.28270 -0.16113 0.13205 0.07016 0.18576 73 2PZ -0.13740 0.25215 -0.07880 0.08292 0.03176 74 3S -0.40531 -0.41535 -0.50470 -0.46042 -0.11481 75 3PX -0.89096 -0.69047 1.86239 -0.69497 0.00299 76 3PY -1.46780 1.00775 -0.69399 -0.25625 -0.64143 77 3PZ 1.13977 -0.95709 0.61344 -0.45197 0.17603 78 4XX -0.00320 -0.00776 0.00659 0.01695 0.01125 79 4YY 0.02936 -0.01178 0.01474 0.03591 0.01806 80 4ZZ -0.03651 -0.00178 -0.03119 -0.00361 -0.02038 81 4XY -0.00735 -0.00003 0.01655 -0.03844 0.00931 82 4XZ -0.02664 0.00906 0.03553 -0.05651 0.03243 83 4YZ 0.00500 -0.01875 0.00377 -0.07642 -0.03250 84 10 H 1S -0.16433 -0.04787 0.16152 -0.24715 0.08788 85 2S 0.55485 0.50069 -0.96262 0.95286 -0.00249 86 11 H 1S 0.03550 -0.04159 -0.18668 0.14280 -0.06876 87 2S -0.43921 -0.13535 1.15033 -0.28031 0.24385 88 12 C 1S 0.00897 0.01845 0.00755 -0.00461 -0.00555 89 2S -0.06735 -0.07402 -0.06956 0.31985 -0.01464 90 2PX -0.26302 -0.20409 0.61564 0.34291 0.04656 91 2PY 0.28270 -0.16114 0.13205 -0.07016 0.18575 92 2PZ 0.13740 -0.25215 0.07880 0.08292 -0.03175 93 3S 0.40527 0.41535 0.50470 -0.46043 0.11478 94 3PX 0.89091 0.69047 -1.86239 -0.69496 -0.00298 95 3PY -1.46778 1.00775 -0.69399 0.25626 -0.64142 96 3PZ -1.13978 0.95709 -0.61345 -0.45197 -0.17604 97 4XX 0.00320 0.00776 -0.00659 0.01695 -0.01125 98 4YY -0.02936 0.01178 -0.01474 0.03591 -0.01806 99 4ZZ 0.03651 0.00178 0.03119 -0.00361 0.02038 100 4XY -0.00735 -0.00003 0.01655 0.03844 0.00931 101 4XZ 0.02664 -0.00906 -0.03553 -0.05651 -0.03243 102 4YZ 0.00499 -0.01875 0.00377 0.07642 -0.03250 103 13 H 1S 0.16434 0.04787 -0.16152 -0.24715 -0.08788 104 2S -0.55482 -0.50070 0.96263 0.95285 0.00251 105 14 H 1S -0.03548 0.04159 0.18668 0.14280 0.06875 106 2S 0.43918 0.13536 -1.15033 -0.28030 -0.24384 107 15 C 1S 0.00000 0.00000 0.00000 -0.03748 0.00000 108 2S 0.00003 0.00000 0.00000 -0.12221 0.00000 109 2PX -0.00003 0.00000 0.00000 0.13398 0.00000 110 2PY -0.05664 -0.02880 0.03053 0.00000 0.02829 111 2PZ -0.00003 0.00000 0.00000 0.34735 0.00000 112 3S -0.00005 0.00000 0.00000 0.19955 -0.00001 113 3PX 0.00007 0.00000 0.00000 -0.50901 0.00000 114 3PY 0.12615 0.01919 -0.03455 0.00000 -0.02841 115 3PZ 0.00005 0.00000 -0.00001 -0.65729 0.00000 116 4XX -0.00001 0.00000 0.00000 0.01679 0.00000 117 4YY 0.00000 0.00000 0.00000 -0.02534 0.00000 118 4ZZ 0.00001 0.00000 0.00000 -0.06912 0.00000 119 4XY 0.00212 0.00160 0.00987 0.00000 0.00350 120 4XZ 0.00000 0.00000 0.00000 -0.01140 0.00000 121 4YZ -0.01019 0.03430 -0.01446 0.00000 0.01246 122 16 C 1S 0.02836 0.01514 -0.00372 0.01090 -0.00828 123 2S -0.26156 -0.14633 -0.03270 -0.14822 0.17270 124 2PX -0.05607 0.08663 -0.00265 -0.01500 -0.10229 125 2PY -0.22006 -0.07498 -0.08777 -0.11542 0.10405 126 2PZ 0.25958 0.27538 0.08706 0.21408 -0.33465 127 3S 0.34654 -0.48208 -0.13681 0.62180 -0.26139 128 3PX 0.62397 -0.61663 0.18078 0.25940 0.59181 129 3PY 1.15103 0.57830 0.26274 0.19215 -0.12169 130 3PZ -1.03070 -1.05761 -0.53760 -0.20895 1.02515 131 4XX -0.01508 -0.06445 0.00291 0.00397 0.01106 132 4YY -0.03008 -0.01748 -0.00632 -0.01800 0.01587 133 4ZZ 0.02721 0.04306 -0.02019 0.01703 -0.01483 134 4XY 0.01300 0.00351 0.00218 0.04429 0.02928 135 4XZ 0.01344 -0.00351 -0.00105 -0.02412 0.00362 136 4YZ -0.00996 -0.01875 0.00154 -0.02956 0.03347 137 17 C 1S -0.02836 -0.01514 0.00372 0.01090 0.00829 138 2S 0.26157 0.14633 0.03270 -0.14821 -0.17271 139 2PX 0.05607 -0.08663 0.00264 -0.01500 0.10229 140 2PY -0.22005 -0.07498 -0.08777 0.11541 0.10405 141 2PZ -0.25956 -0.27538 -0.08706 0.21408 0.33466 142 3S -0.34652 0.48208 0.13681 0.62179 0.26141 143 3PX -0.62396 0.61663 -0.18078 0.25940 -0.59181 144 3PY 1.15100 0.57830 0.26274 -0.19214 -0.12170 145 3PZ 1.03066 1.05761 0.53761 -0.20894 -1.02518 146 4XX 0.01508 0.06445 -0.00291 0.00397 -0.01106 147 4YY 0.03009 0.01748 0.00632 -0.01800 -0.01587 148 4ZZ -0.02721 -0.04306 0.02019 0.01703 0.01483 149 4XY 0.01301 0.00351 0.00218 -0.04429 0.02928 150 4XZ -0.01344 0.00351 0.00105 -0.02412 -0.00363 151 4YZ -0.00997 -0.01875 0.00154 0.02956 0.03347 152 18 H 1S -0.00004 0.00000 0.00000 -0.10834 0.00000 153 2S 0.00010 0.00000 -0.00001 -0.49415 0.00001 154 19 H 1S 0.28250 0.26709 0.02538 0.20715 -0.16050 155 2S -1.05585 -0.97766 -0.28137 -0.43530 0.88675 156 20 H 1S -0.28252 -0.26709 -0.02538 0.20714 0.16051 157 2S 1.05583 0.97765 0.28137 -0.43528 -0.88678 158 21 H 1S 0.00002 0.00000 0.00000 -0.41908 -0.00001 159 2S -0.00005 0.00000 0.00001 0.72714 0.00001 160 22 O 1S 0.00449 0.00855 0.00079 -0.00417 0.00296 161 2S 0.04545 -0.03643 -0.00096 -0.11356 -0.02755 162 2PX 0.04321 0.02902 -0.00815 0.07869 0.05332 163 2PY -0.05835 0.08220 -0.05530 -0.08583 0.04699 164 2PZ 0.06904 0.08698 -0.03218 -0.09016 0.06358 165 3S -0.25302 0.00993 -0.12509 0.21344 -0.06620 166 3PX -0.14353 -0.14007 -0.04606 0.01976 -0.05124 167 3PY -0.05144 -0.14243 0.03363 0.10989 -0.03859 168 3PZ -0.06253 -0.18751 0.02438 0.14621 0.06607 169 4XX 0.01340 -0.00382 0.00521 -0.03841 -0.00350 170 4YY -0.00034 0.00161 -0.01509 -0.02939 -0.00222 171 4ZZ 0.03258 -0.01353 0.01234 -0.03488 -0.01774 172 4XY -0.01106 -0.02098 0.00353 0.03711 -0.00169 173 4XZ -0.02210 -0.02028 0.00999 0.01177 0.01869 174 4YZ 0.00379 -0.01698 0.00590 -0.00014 0.00643 175 23 O 1S -0.00449 -0.00855 -0.00079 -0.00417 -0.00296 176 2S -0.04544 0.03643 0.00096 -0.11356 0.02754 177 2PX -0.04320 -0.02902 0.00815 0.07869 -0.05332 178 2PY -0.05836 0.08221 -0.05530 0.08583 0.04700 179 2PZ -0.06904 -0.08698 0.03218 -0.09016 -0.06359 180 3S 0.25303 -0.00993 0.12509 0.21344 0.06621 181 3PX 0.14351 0.14007 0.04606 0.01976 0.05124 182 3PY -0.05145 -0.14243 0.03363 -0.10989 -0.03860 183 3PZ 0.06252 0.18751 -0.02438 0.14621 -0.06607 184 4XX -0.01339 0.00382 -0.00521 -0.03841 0.00350 185 4YY 0.00034 -0.00161 0.01509 -0.02939 0.00222 186 4ZZ -0.03259 0.01353 -0.01234 -0.03488 0.01774 187 4XY -0.01105 -0.02098 0.00353 -0.03711 -0.00169 188 4XZ 0.02210 0.02028 -0.00999 0.01177 -0.01869 189 4YZ 0.00380 -0.01698 0.00590 0.00014 0.00643 96 97 98 99 100 V V V V V Eigenvalues -- 0.86572 0.87999 0.89806 0.91348 0.91364 1 1 C 1S 0.01438 0.01189 -0.01236 -0.00950 0.00391 2 2S -0.13649 -0.22196 0.04578 0.00859 0.01421 3 2PX -0.00357 -0.00902 0.03696 0.05282 -0.15823 4 2PY -0.21602 -0.10959 0.25994 0.15375 -0.06707 5 2PZ 0.00652 -0.11446 -0.03927 -0.08221 0.04725 6 3S -0.01954 0.68459 -0.21804 0.07845 -0.26100 7 3PX 0.06042 1.43130 -0.08046 -0.05664 1.69262 8 3PY 0.87215 0.09158 -0.69337 -0.44329 0.13036 9 3PZ 0.00245 0.42712 0.55844 0.36649 -0.45198 10 4XX -0.01736 -0.02007 0.01218 0.02389 0.02300 11 4YY 0.02682 0.03408 0.01367 -0.00047 0.02423 12 4ZZ -0.02925 -0.02522 -0.02884 -0.02130 -0.04930 13 4XY 0.00989 -0.02256 0.01298 -0.00453 0.04226 14 4XZ -0.00494 -0.05076 -0.00071 -0.01940 -0.08273 15 4YZ -0.00895 -0.00589 -0.02369 -0.01260 -0.02625 16 2 H 1S 0.20815 0.10806 -0.13038 -0.10474 0.04649 17 2S -0.72747 -0.40660 0.48487 0.33090 -0.20605 18 3 C 1S -0.02971 0.00142 -0.00667 0.00706 0.00049 19 2S 0.34730 0.05230 -0.17869 -0.13642 0.42728 20 2PX 0.37469 -0.31520 0.10544 -0.24689 0.10732 21 2PY 0.29268 -0.32991 -0.01733 -0.16906 0.16771 22 2PZ -0.19122 0.10334 -0.10700 0.12215 -0.07812 23 3S -0.87736 -0.92083 0.38468 0.65372 -1.16106 24 3PX -0.94945 1.56065 -0.09325 0.57935 0.37025 25 3PY -0.74778 0.58117 0.26122 0.55423 -1.13853 26 3PZ 0.50422 -0.81465 0.12639 -0.27004 -0.25070 27 4XX -0.00262 0.03293 -0.00155 0.00887 0.00428 28 4YY 0.01064 -0.05976 -0.00918 0.01324 0.04228 29 4ZZ 0.02687 -0.00893 -0.01425 -0.05282 0.02600 30 4XY -0.07942 0.01231 -0.01507 0.02658 -0.01573 31 4XZ 0.04104 -0.00858 0.04794 -0.01647 0.01501 32 4YZ 0.04779 -0.00160 0.03901 0.00724 0.01063 33 4 H 1S -0.37606 0.12800 -0.15734 0.09487 -0.23313 34 2S 1.40542 -1.03811 0.06567 -0.78811 0.65029 35 5 C 1S -0.02971 -0.00142 -0.00667 0.00706 -0.00049 36 2S 0.34730 -0.05230 -0.17869 -0.13653 -0.42725 37 2PX 0.37469 0.31520 0.10544 -0.24692 -0.10725 38 2PY -0.29268 -0.32991 0.01733 0.16910 0.16767 39 2PZ -0.19122 -0.10334 -0.10700 0.12217 0.07809 40 3S -0.87734 0.92085 0.38468 0.65402 1.16090 41 3PX -0.94947 -1.56063 -0.09326 0.57926 -0.37040 42 3PY 0.74776 0.58116 -0.26123 -0.55452 -1.13839 43 3PZ 0.50423 0.81465 0.12640 -0.26997 0.25077 44 4XX -0.00262 -0.03293 -0.00155 0.00886 -0.00429 45 4YY 0.01064 0.05976 -0.00918 0.01323 -0.04228 46 4ZZ 0.02687 0.00893 -0.01425 -0.05282 -0.02599 47 4XY 0.07942 0.01231 0.01507 -0.02659 -0.01573 48 4XZ 0.04104 0.00858 0.04794 -0.01647 -0.01501 49 4YZ -0.04779 -0.00160 -0.03901 -0.00724 0.01064 50 6 H 1S -0.37606 -0.12799 -0.15734 0.09493 0.23310 51 2S 1.40542 1.03809 0.06568 -0.78828 -0.65009 52 7 C 1S 0.01438 -0.01189 -0.01236 -0.00950 -0.00391 53 2S -0.13650 0.22195 0.04579 0.00858 -0.01422 54 2PX -0.00357 0.00902 0.03696 0.05286 0.15822 55 2PY 0.21604 -0.10959 -0.25994 -0.15376 -0.06703 56 2PZ 0.00652 0.11445 -0.03927 -0.08222 -0.04723 57 3S -0.01952 -0.68459 -0.21804 0.07852 0.26098 58 3PX 0.06039 -1.43130 -0.08047 -0.05708 -1.69260 59 3PY -0.87220 0.09158 0.69338 0.44333 0.13024 60 3PZ 0.00243 -0.42712 0.55843 0.36661 0.45188 61 4XX -0.01736 0.02007 0.01218 0.02388 -0.02300 62 4YY 0.02682 -0.03408 0.01367 -0.00048 -0.02423 63 4ZZ -0.02926 0.02522 -0.02884 -0.02129 0.04930 64 4XY -0.00989 -0.02256 -0.01298 0.00454 0.04226 65 4XZ -0.00494 0.05076 -0.00071 -0.01937 0.08273 66 4YZ 0.00895 -0.00589 0.02369 0.01260 -0.02626 67 8 H 1S 0.20816 -0.10806 -0.13039 -0.10475 -0.04646 68 2S -0.72753 0.40660 0.48488 0.33095 0.20595 69 9 C 1S 0.01159 -0.00282 0.01473 0.01014 0.00764 70 2S -0.16138 -0.06933 0.00106 0.02985 -0.23970 71 2PX 0.15762 0.34165 0.21005 0.40007 -0.22026 72 2PY -0.10863 0.04100 -0.02021 0.02303 -0.14188 73 2PZ -0.14673 -0.15621 -0.02412 0.03855 -0.13131 74 3S 0.47358 0.14232 -0.36862 -0.40845 0.65279 75 3PX -0.30639 -1.24697 -0.56433 -0.49276 0.02483 76 3PY 0.14324 -0.10028 -0.08542 -0.14054 0.68844 77 3PZ 0.17875 0.70272 0.21142 0.10686 0.02082 78 4XX 0.00257 -0.00772 0.03037 0.03057 -0.00931 79 4YY -0.01870 -0.00257 -0.02302 -0.01539 -0.02435 80 4ZZ 0.01157 -0.00380 0.00195 -0.00306 0.01062 81 4XY -0.02533 0.00084 0.02721 -0.08821 0.03274 82 4XZ -0.00972 0.05001 -0.01907 -0.01384 0.10694 83 4YZ 0.05044 0.01867 0.05655 0.02837 0.02143 84 10 H 1S 0.05337 0.02212 0.23772 -0.16276 0.41386 85 2S -0.04484 0.15137 0.10615 0.47856 -0.86094 86 11 H 1S 0.14869 -0.09949 0.15307 0.37527 -0.19310 87 2S -0.46118 -0.66970 -0.42975 -0.55896 0.07855 88 12 C 1S 0.01159 0.00282 0.01473 0.01014 -0.00765 89 2S -0.16138 0.06933 0.00106 0.02992 0.23969 90 2PX 0.15761 -0.34165 0.21004 0.40012 0.22015 91 2PY 0.10863 0.04100 0.02021 -0.02307 -0.14188 92 2PZ -0.14673 0.15622 -0.02412 0.03858 0.13130 93 3S 0.47359 -0.14233 -0.36863 -0.40862 -0.65268 94 3PX -0.30635 1.24698 -0.56431 -0.49277 -0.02470 95 3PY -0.14326 -0.10028 0.08542 0.14072 0.68840 96 3PZ 0.17874 -0.70273 0.21142 0.10685 -0.02085 97 4XX 0.00257 0.00772 0.03037 0.03058 0.00930 98 4YY -0.01870 0.00257 -0.02302 -0.01539 0.02435 99 4ZZ 0.01157 0.00380 0.00195 -0.00307 -0.01062 100 4XY 0.02533 0.00084 -0.02721 0.08822 0.03271 101 4XZ -0.00972 -0.05001 -0.01907 -0.01387 -0.10693 102 4YZ -0.05044 0.01867 -0.05655 -0.02836 0.02144 103 13 H 1S 0.05337 -0.02213 0.23772 -0.16286 -0.41382 104 2S -0.04486 -0.15137 0.10615 0.47878 0.86081 105 14 H 1S 0.14869 0.09948 0.15307 0.37532 0.19301 106 2S -0.46118 0.66971 -0.42975 -0.55898 -0.07841 107 15 C 1S 0.02184 0.00000 0.01833 0.00260 0.00000 108 2S -0.18893 0.00000 0.11496 -0.34826 0.00004 109 2PX 0.17873 0.00000 0.25606 0.35534 -0.00005 110 2PY 0.00000 -0.00306 0.00000 0.00000 -0.03318 111 2PZ 0.00226 0.00000 0.05221 0.11663 -0.00002 112 3S 0.43024 0.00000 -0.08990 1.00117 -0.00013 113 3PX -0.41385 0.00000 -0.25799 -0.82586 0.00011 114 3PY 0.00000 -0.04916 0.00000 0.00000 -0.01652 115 3PZ -0.15902 0.00000 -0.17671 -0.64958 0.00009 116 4XX 0.01846 0.00000 0.02923 -0.02084 0.00000 117 4YY -0.01507 0.00000 0.04666 0.00092 0.00000 118 4ZZ 0.01287 0.00000 -0.02036 0.00328 0.00000 119 4XY 0.00000 0.01056 0.00000 0.00000 -0.00086 120 4XZ 0.00621 0.00000 -0.00659 0.01317 0.00000 121 4YZ 0.00000 -0.00884 0.00000 0.00000 0.00983 122 16 C 1S -0.00717 -0.02389 -0.00406 -0.00375 -0.00352 123 2S 0.12586 0.01682 -0.50220 0.16587 -0.24789 124 2PX -0.01026 -0.04077 -0.06481 -0.11594 -0.04880 125 2PY 0.07467 -0.05817 -0.21549 0.05890 -0.22415 126 2PZ -0.21629 -0.46119 0.42974 -0.33042 -0.03634 127 3S -0.23391 0.34925 1.26554 -0.55089 0.93274 128 3PX 0.02369 0.71627 0.02151 0.34128 0.28040 129 3PY -0.20438 0.42263 0.65014 -0.15914 1.01240 130 3PZ 0.59063 1.77941 -0.97029 0.37357 1.13156 131 4XX 0.01959 -0.00890 -0.06453 -0.02856 -0.03736 132 4YY 0.01457 -0.00187 -0.02048 0.02841 -0.02442 133 4ZZ -0.01814 0.00992 -0.00652 0.01010 0.05564 134 4XY -0.02445 -0.00640 -0.04916 -0.02280 -0.00723 135 4XZ 0.00808 -0.00169 0.04038 0.00594 0.00489 136 4YZ 0.01641 0.00436 -0.00499 0.05575 -0.03646 137 17 C 1S -0.00717 0.02389 -0.00406 -0.00375 0.00352 138 2S 0.12586 -0.01681 -0.50220 0.16594 0.24784 139 2PX -0.01025 0.04077 -0.06481 -0.11593 0.04883 140 2PY -0.07467 -0.05817 0.21549 -0.05896 -0.22413 141 2PZ -0.21628 0.46119 0.42974 -0.33041 0.03642 142 3S -0.23390 -0.34926 1.26553 -0.55114 -0.93260 143 3PX 0.02366 -0.71628 0.02150 0.34121 -0.28049 144 3PY 0.20438 0.42263 -0.65014 0.15941 1.01236 145 3PZ 0.59058 -1.77941 -0.97031 0.37328 -1.13165 146 4XX 0.01959 0.00890 -0.06453 -0.02855 0.03737 147 4YY 0.01457 0.00187 -0.02049 0.02842 0.02441 148 4ZZ -0.01814 -0.00992 -0.00652 0.01008 -0.05564 149 4XY 0.02445 -0.00640 0.04916 0.02280 -0.00724 150 4XZ 0.00808 0.00169 0.04038 0.00594 -0.00489 151 4YZ -0.01640 0.00436 0.00499 -0.05576 -0.03645 152 18 H 1S 0.17220 0.00000 0.30698 0.08108 -0.00001 153 2S -0.52013 0.00000 -0.35405 -0.92609 0.00012 154 19 H 1S -0.13483 -0.10747 0.13838 -0.22769 0.34893 155 2S 0.57215 0.88353 -1.11083 0.60285 -0.23441 156 20 H 1S -0.13482 0.10747 0.13838 -0.22779 -0.34887 157 2S 0.57211 -0.88353 -1.11084 0.60292 0.23425 158 21 H 1S 0.17833 0.00000 -0.04988 0.10757 -0.00001 159 2S -0.01273 0.00000 0.31375 0.25979 -0.00004 160 22 O 1S 0.00486 -0.00104 0.00075 -0.00149 -0.00413 161 2S 0.03938 0.09144 0.06008 -0.02504 -0.12783 162 2PX -0.04200 0.07045 -0.13322 -0.02681 0.01771 163 2PY 0.03300 -0.04872 0.10116 0.09951 0.02158 164 2PZ 0.09599 0.10718 0.05632 0.03407 0.14201 165 3S -0.16947 -0.01713 -0.10432 0.09021 0.53215 166 3PX 0.01256 0.08044 0.18675 0.22828 0.18368 167 3PY -0.08386 0.01746 -0.00110 -0.14136 -0.07322 168 3PZ -0.10758 0.05161 0.05089 -0.07928 -0.12729 169 4XX 0.01181 0.03679 0.00653 0.01746 -0.01921 170 4YY 0.01548 0.02423 0.02156 -0.03748 -0.05847 171 4ZZ 0.01455 0.02275 0.02316 -0.01242 -0.02511 172 4XY -0.00095 0.01052 -0.02325 -0.00639 -0.00877 173 4XZ 0.00248 -0.02299 -0.00334 0.00283 -0.01266 174 4YZ 0.00288 -0.00476 0.02352 0.00811 -0.01036 175 23 O 1S 0.00486 0.00104 0.00075 -0.00148 0.00413 176 2S 0.03938 -0.09144 0.06008 -0.02501 0.12784 177 2PX -0.04200 -0.07045 -0.13322 -0.02682 -0.01770 178 2PY -0.03300 -0.04872 -0.10116 -0.09950 0.02160 179 2PZ 0.09599 -0.10718 0.05632 0.03403 -0.14201 180 3S -0.16946 0.01713 -0.10432 0.09007 -0.53218 181 3PX 0.01256 -0.08044 0.18675 0.22824 -0.18374 182 3PY 0.08386 0.01746 0.00110 0.14134 -0.07326 183 3PZ -0.10758 -0.05161 0.05089 -0.07925 0.12731 184 4XX 0.01181 -0.03679 0.00653 0.01746 0.01920 185 4YY 0.01548 -0.02423 0.02156 -0.03747 0.05848 186 4ZZ 0.01455 -0.02275 0.02316 -0.01242 0.02511 187 4XY 0.00095 0.01052 0.02325 0.00639 -0.00877 188 4XZ 0.00248 0.02299 -0.00334 0.00284 0.01265 189 4YZ -0.00288 -0.00476 -0.02352 -0.00811 -0.01036 101 102 103 104 105 V V V V V Eigenvalues -- 0.93357 0.93759 0.94216 0.96162 1.03121 1 1 C 1S -0.00011 0.00202 -0.00161 -0.01098 0.00237 2 2S -0.17809 -0.14129 0.24716 -0.62861 0.00687 3 2PX 0.03619 -0.10373 0.09723 0.05082 -0.02411 4 2PY -0.25086 -0.36390 0.16476 -0.28850 0.10729 5 2PZ -0.04280 0.02182 -0.02037 -0.00848 -0.02185 6 3S 0.03500 0.62495 -1.26370 1.61537 -0.11323 7 3PX 0.25800 0.32650 -0.69684 -0.21987 0.42387 8 3PY 0.74195 0.54829 -0.34517 0.11813 0.15668 9 3PZ 0.17087 0.06718 0.25259 -0.02291 0.10929 10 4XX -0.01485 -0.01589 0.00390 -0.07944 0.01281 11 4YY -0.01763 0.00748 0.01639 0.06138 -0.01422 12 4ZZ -0.01456 -0.01362 -0.01854 -0.07350 0.01138 13 4XY -0.04023 -0.00166 -0.02420 0.03113 -0.00913 14 4XZ 0.03750 0.00143 0.02284 -0.00951 0.00041 15 4YZ -0.00227 -0.00336 0.00956 -0.00538 -0.00682 16 2 H 1S -0.00813 0.24248 -0.08031 0.40442 -0.13281 17 2S -0.49055 -0.64819 0.43602 -0.90657 0.07421 18 3 C 1S 0.00423 0.00668 -0.00076 -0.00632 0.00887 19 2S -0.24773 -0.03321 0.01002 -0.28565 0.18526 20 2PX -0.09354 -0.18362 0.01706 -0.03648 0.06960 21 2PY -0.04540 -0.10074 -0.21296 -0.16445 0.09726 22 2PZ 0.00934 0.06426 -0.03509 0.04219 -0.05641 23 3S 0.33097 0.06305 -0.33264 0.58665 -0.67653 24 3PX -0.01213 0.30732 -0.60399 0.24561 -0.10186 25 3PY -0.16132 0.05269 1.16782 0.41486 -0.37126 26 3PZ 0.03394 -0.13162 0.40760 -0.13617 0.01960 27 4XX 0.01529 0.01352 0.02804 -0.02675 0.01157 28 4YY -0.03695 0.00033 -0.03768 -0.00928 0.00941 29 4ZZ -0.00013 -0.02158 0.00691 -0.02177 0.01467 30 4XY 0.05007 0.03908 0.01010 0.02311 0.01411 31 4XZ -0.02244 -0.00624 -0.02482 0.01881 -0.01509 32 4YZ -0.00484 -0.00520 -0.00418 -0.02204 0.00294 33 4 H 1S 0.24375 0.14890 0.15268 -0.03449 0.02172 34 2S -0.25543 -0.37700 -0.16140 -0.43000 0.29375 35 5 C 1S 0.00423 0.00668 0.00076 -0.00632 0.00887 36 2S -0.24772 -0.03321 -0.01002 -0.28565 0.18526 37 2PX -0.09354 -0.18362 -0.01707 -0.03648 0.06960 38 2PY 0.04540 0.10074 -0.21296 0.16445 -0.09726 39 2PZ 0.00934 0.06426 0.03509 0.04219 -0.05641 40 3S 0.33097 0.06304 0.33263 0.58665 -0.67655 41 3PX -0.01213 0.30731 0.60400 0.24561 -0.10187 42 3PY 0.16132 -0.05270 1.16783 -0.41485 0.37124 43 3PZ 0.03394 -0.13161 -0.40760 -0.13617 0.01961 44 4XX 0.01529 0.01352 -0.02804 -0.02675 0.01157 45 4YY -0.03695 0.00033 0.03767 -0.00928 0.00941 46 4ZZ -0.00013 -0.02158 -0.00691 -0.02177 0.01467 47 4XY -0.05007 -0.03908 0.01010 -0.02311 -0.01411 48 4XZ -0.02244 -0.00624 0.02482 0.01881 -0.01509 49 4YZ 0.00484 0.00520 -0.00418 0.02204 -0.00294 50 6 H 1S 0.24375 0.14891 -0.15267 -0.03449 0.02172 51 2S -0.25543 -0.37700 0.16140 -0.42999 0.29375 52 7 C 1S -0.00011 0.00202 0.00161 -0.01098 0.00237 53 2S -0.17809 -0.14129 -0.24716 -0.62862 0.00687 54 2PX 0.03619 -0.10373 -0.09723 0.05082 -0.02411 55 2PY 0.25086 0.36390 0.16477 0.28851 -0.10729 56 2PZ -0.04280 0.02182 0.02037 -0.00848 -0.02185 57 3S 0.03499 0.62493 1.26370 1.61537 -0.11323 58 3PX 0.25800 0.32649 0.69685 -0.21986 0.42386 59 3PY -0.74195 -0.54829 -0.34519 -0.11814 -0.15667 60 3PZ 0.17087 0.06718 -0.25258 -0.02291 0.10929 61 4XX -0.01485 -0.01589 -0.00390 -0.07944 0.01281 62 4YY -0.01763 0.00748 -0.01639 0.06138 -0.01422 63 4ZZ -0.01456 -0.01362 0.01854 -0.07350 0.01138 64 4XY 0.04023 0.00166 -0.02420 -0.03113 0.00913 65 4XZ 0.03750 0.00143 -0.02284 -0.00952 0.00041 66 4YZ 0.00227 0.00337 0.00956 0.00538 0.00682 67 8 H 1S -0.00813 0.24248 0.08031 0.40442 -0.13281 68 2S -0.49055 -0.64819 -0.43603 -0.90659 0.07422 69 9 C 1S -0.00268 0.00639 0.02903 -0.00872 0.00045 70 2S -0.51292 0.06576 -0.62753 0.30935 0.42892 71 2PX 0.10038 -0.06984 0.08966 0.13565 0.08070 72 2PY -0.09176 -0.05755 -0.21673 0.01183 0.26359 73 2PZ -0.17204 -0.13770 -0.27050 0.15668 0.31560 74 3S 0.99623 -0.18808 1.27024 -0.73489 -1.46412 75 3PX -0.25147 0.08710 0.03286 -0.20515 -0.16391 76 3PY 0.06687 -0.13429 0.46974 -0.01400 -0.61522 77 3PZ 0.18132 0.04577 0.43011 -0.05617 -0.65917 78 4XX 0.02440 0.01863 0.05305 -0.04783 0.00380 79 4YY -0.07592 -0.01448 -0.04408 0.06964 0.03787 80 4ZZ -0.03863 0.00169 -0.06897 0.01175 0.01728 81 4XY 0.05028 0.03434 -0.01499 -0.00516 0.10756 82 4XZ -0.00948 0.00689 -0.02042 0.00037 0.02012 83 4YZ 0.00484 -0.00491 0.01637 0.02242 -0.03600 84 10 H 1S 0.18827 0.20328 0.35388 -0.23678 -0.05377 85 2S -0.38567 -0.19422 -0.76474 0.47030 0.65264 86 11 H 1S 0.07490 0.04163 0.53413 -0.18152 -0.40489 87 2S -0.46161 0.23605 -0.98699 0.16936 1.19368 88 12 C 1S -0.00268 0.00639 -0.02903 -0.00872 0.00045 89 2S -0.51293 0.06575 0.62753 0.30935 0.42892 90 2PX 0.10039 -0.06984 -0.08966 0.13565 0.08070 91 2PY 0.09176 0.05756 -0.21673 -0.01183 -0.26359 92 2PZ -0.17205 -0.13771 0.27049 0.15668 0.31560 93 3S 0.99625 -0.18805 -1.27023 -0.73489 -1.46412 94 3PX -0.25147 0.08710 -0.03286 -0.20515 -0.16391 95 3PY -0.06688 0.13428 0.46974 0.01400 0.61522 96 3PZ 0.18133 0.04578 -0.43011 -0.05617 -0.65917 97 4XX 0.02440 0.01863 -0.05305 -0.04783 0.00380 98 4YY -0.07592 -0.01448 0.04408 0.06964 0.03787 99 4ZZ -0.03863 0.00169 0.06897 0.01175 0.01728 100 4XY -0.05028 -0.03434 -0.01499 0.00516 -0.10756 101 4XZ -0.00948 0.00689 0.02042 0.00037 0.02011 102 4YZ -0.00484 0.00491 0.01637 -0.02242 0.03600 103 13 H 1S 0.18827 0.20328 -0.35388 -0.23678 -0.05377 104 2S -0.38569 -0.19424 0.76473 0.47030 0.65263 105 14 H 1S 0.07491 0.04164 -0.53413 -0.18152 -0.40489 106 2S -0.46162 0.23603 0.98700 0.16937 1.19367 107 15 C 1S -0.00353 0.00197 0.00000 0.02836 0.00030 108 2S -0.04104 -0.83925 -0.00001 0.65672 -0.49042 109 2PX -0.01302 0.22849 0.00000 -0.02738 0.32428 110 2PY 0.00000 0.00000 -0.05000 0.00000 0.00000 111 2PZ 0.17773 -0.34840 0.00000 0.04654 -0.09406 112 3S -0.20910 2.25396 0.00002 -1.38854 1.54425 113 3PX -0.59579 -0.06805 0.00000 0.07879 -1.04327 114 3PY 0.00000 0.00000 0.20279 0.00000 -0.00001 115 3PZ -0.05480 0.54408 0.00001 -0.04211 0.38570 116 4XX -0.00171 -0.02426 0.00000 0.01059 -0.09560 117 4YY -0.08790 -0.06388 0.00000 0.09154 -0.08489 118 4ZZ 0.04854 0.02785 0.00000 0.01476 0.12966 119 4XY 0.00000 0.00000 -0.04921 0.00000 0.00000 120 4XZ -0.08945 0.02034 0.00000 -0.00305 -0.02736 121 4YZ 0.00000 0.00000 -0.04312 0.00000 0.00000 122 16 C 1S -0.01620 -0.00404 0.00380 -0.00460 -0.00621 123 2S -0.32352 -0.09592 -0.02978 -0.00478 -0.11277 124 2PX 0.12308 -0.01538 -0.01670 0.04133 -0.02094 125 2PY -0.05476 -0.07056 0.01243 -0.10539 -0.01207 126 2PZ -0.06292 0.19316 0.00076 -0.00104 -0.01905 127 3S 0.70526 0.51630 -0.00474 -0.23495 0.35187 128 3PX 0.18085 0.10651 0.17353 -0.31073 0.19386 129 3PY 0.18167 0.04490 -0.03642 0.08069 0.11392 130 3PZ 0.15717 -0.18293 -0.02785 -0.19761 0.06694 131 4XX -0.05213 0.01274 -0.00417 -0.03934 -0.02892 132 4YY 0.00115 -0.02766 -0.00081 0.02577 0.01655 133 4ZZ -0.03037 0.00822 0.01116 -0.01796 -0.01342 134 4XY 0.11053 0.02145 0.00099 -0.08935 0.01178 135 4XZ -0.00778 -0.03032 -0.01964 0.05509 0.00976 136 4YZ -0.00700 0.00964 0.00931 -0.01616 0.01702 137 17 C 1S -0.01620 -0.00404 -0.00380 -0.00460 -0.00621 138 2S -0.32352 -0.09592 0.02977 -0.00478 -0.11276 139 2PX 0.12308 -0.01537 0.01670 0.04133 -0.02094 140 2PY 0.05476 0.07056 0.01243 0.10539 0.01207 141 2PZ -0.06292 0.19316 -0.00075 -0.00104 -0.01905 142 3S 0.70526 0.51631 0.00476 -0.23494 0.35185 143 3PX 0.18085 0.10651 -0.17352 -0.31073 0.19386 144 3PY -0.18168 -0.04490 -0.03642 -0.08070 -0.11393 145 3PZ 0.15718 -0.18292 0.02785 -0.19760 0.06693 146 4XX -0.05213 0.01274 0.00417 -0.03934 -0.02892 147 4YY 0.00115 -0.02766 0.00081 0.02577 0.01655 148 4ZZ -0.03037 0.00822 -0.01116 -0.01796 -0.01342 149 4XY -0.11053 -0.02145 0.00099 0.08935 -0.01178 150 4XZ -0.00778 -0.03032 0.01964 0.05509 0.00976 151 4YZ 0.00700 -0.00964 0.00931 0.01616 -0.01702 152 18 H 1S -0.18599 0.26879 0.00000 0.02027 -0.08512 153 2S -0.14999 -0.68442 -0.00001 0.44069 -0.72831 154 19 H 1S -0.05488 0.09475 0.04446 -0.04373 -0.07330 155 2S -0.06312 -0.30473 -0.04368 -0.10324 0.02825 156 20 H 1S -0.05488 0.09475 -0.04446 -0.04372 -0.07330 157 2S -0.06312 -0.30473 0.04367 -0.10324 0.02825 158 21 H 1S -0.00654 0.41035 0.00001 -0.03176 0.53007 159 2S 0.13806 -1.32423 -0.00002 0.38494 -1.45095 160 22 O 1S -0.01227 0.00200 -0.00006 0.00355 -0.00495 161 2S 0.03942 -0.13522 -0.03060 0.08946 0.06974 162 2PX -0.13783 0.09495 -0.12452 -0.12340 -0.02790 163 2PY -0.30294 0.23073 -0.00067 0.06997 -0.10639 164 2PZ 0.14776 -0.05093 -0.13374 0.07294 0.15579 165 3S 0.09923 0.00335 0.05975 -0.05403 0.00437 166 3PX 0.21328 -0.09304 0.11219 0.11600 0.15797 167 3PY 0.49239 -0.37271 0.00677 0.01607 0.23689 168 3PZ -0.12796 -0.00726 0.18900 -0.04038 -0.16992 169 4XX -0.01092 -0.04835 -0.04124 0.03225 0.03045 170 4YY 0.07738 -0.03226 -0.00422 0.01382 0.04231 171 4ZZ -0.01932 -0.07017 0.02939 0.05559 -0.01083 172 4XY -0.00014 0.03280 -0.00278 -0.06632 -0.02741 173 4XZ 0.04474 0.01761 -0.00597 -0.01082 0.01957 174 4YZ -0.02703 -0.03246 0.00277 0.03459 -0.04196 175 23 O 1S -0.01227 0.00200 0.00006 0.00355 -0.00495 176 2S 0.03942 -0.13522 0.03060 0.08946 0.06973 177 2PX -0.13784 0.09495 0.12452 -0.12340 -0.02790 178 2PY 0.30294 -0.23073 -0.00067 -0.06997 0.10639 179 2PZ 0.14776 -0.05094 0.13375 0.07294 0.15579 180 3S 0.09924 0.00335 -0.05975 -0.05403 0.00438 181 3PX 0.21328 -0.09304 -0.11219 0.11600 0.15796 182 3PY -0.49239 0.37271 0.00677 -0.01607 -0.23688 183 3PZ -0.12796 -0.00726 -0.18900 -0.04038 -0.16992 184 4XX -0.01092 -0.04835 0.04124 0.03225 0.03045 185 4YY 0.07738 -0.03226 0.00422 0.01382 0.04231 186 4ZZ -0.01932 -0.07017 -0.02939 0.05559 -0.01083 187 4XY 0.00014 -0.03280 -0.00278 0.06632 0.02741 188 4XZ 0.04474 0.01760 0.00597 -0.01082 0.01958 189 4YZ 0.02703 0.03246 0.00277 -0.03459 0.04196 106 107 108 109 110 V V V V V Eigenvalues -- 1.03662 1.07406 1.10333 1.11336 1.16168 1 1 C 1S 0.00171 -0.02161 -0.02794 -0.00387 0.03055 2 2S -0.08979 -0.21015 -0.49702 -0.03724 0.56794 3 2PX -0.01114 0.04701 -0.07585 0.15799 0.14026 4 2PY -0.01223 -0.12615 0.05646 -0.07372 -0.01367 5 2PZ -0.09784 -0.04267 0.00008 -0.07963 -0.07828 6 3S 0.41037 1.58801 1.47256 -0.09776 -1.76259 7 3PX -0.56340 -0.10983 0.26486 0.07536 -1.02098 8 3PY -0.41678 0.28484 -0.39966 0.21845 -0.18118 9 3PZ 0.33993 -0.10416 -0.41274 0.35280 0.57304 10 4XX 0.00224 0.04418 0.01836 0.01146 -0.02817 11 4YY 0.04208 -0.08811 0.00279 -0.01783 0.03830 12 4ZZ -0.02625 -0.00084 -0.09562 -0.01522 0.06001 13 4XY -0.01431 0.03732 -0.04011 0.00259 -0.02883 14 4XZ 0.05353 0.00579 0.05738 -0.05428 0.08131 15 4YZ 0.01756 -0.01486 -0.08049 -0.01664 0.01559 16 2 H 1S 0.08638 -0.17760 -0.05341 -0.03952 0.22749 17 2S -0.06437 -0.08025 -0.09866 -0.11172 0.27804 18 3 C 1S 0.00005 -0.02075 0.00297 0.00183 -0.04206 19 2S 0.32145 -0.90278 0.05060 -0.05385 -0.67533 20 2PX 0.09090 -0.16408 0.06540 -0.01687 0.02977 21 2PY -0.17288 0.21951 0.02576 0.00000 -0.06336 22 2PZ -0.05244 0.06446 -0.05229 0.01818 -0.04536 23 3S -1.58728 3.50814 -0.69913 0.20021 2.19247 24 3PX -0.73853 1.43431 0.19351 0.42453 -0.61519 25 3PY 1.21172 -1.48945 -0.21122 0.10881 0.63905 26 3PZ 0.22815 -0.65226 -0.12460 -0.31629 0.32595 27 4XX 0.01131 -0.10747 -0.08484 -0.00471 -0.06504 28 4YY -0.02997 0.02605 0.00865 0.00152 -0.09236 29 4ZZ 0.04095 -0.02380 0.07666 0.00117 0.07292 30 4XY 0.02388 -0.05885 0.02498 -0.03286 -0.03182 31 4XZ -0.03466 0.05378 -0.07416 -0.00448 0.05168 32 4YZ -0.01157 0.02972 -0.03812 0.01658 0.00143 33 4 H 1S 0.10010 -0.38784 -0.02561 -0.16352 -0.07484 34 2S 0.15615 -0.59681 0.05839 -0.19479 -0.17676 35 5 C 1S -0.00005 0.02075 0.00297 -0.00183 -0.04206 36 2S -0.32145 0.90278 0.05060 0.05385 -0.67534 37 2PX -0.09090 0.16408 0.06540 0.01687 0.02977 38 2PY -0.17288 0.21951 -0.02576 0.00000 0.06336 39 2PZ 0.05244 -0.06446 -0.05229 -0.01818 -0.04536 40 3S 1.58727 -3.50814 -0.69914 -0.20020 2.19250 41 3PX 0.73853 -1.43431 0.19351 -0.42453 -0.61519 42 3PY 1.21172 -1.48946 0.21122 0.10880 -0.63904 43 3PZ -0.22814 0.65226 -0.12459 0.31629 0.32595 44 4XX -0.01131 0.10747 -0.08484 0.00471 -0.06504 45 4YY 0.02997 -0.02605 0.00865 -0.00152 -0.09236 46 4ZZ -0.04095 0.02380 0.07666 -0.00117 0.07292 47 4XY 0.02388 -0.05885 -0.02498 -0.03286 0.03183 48 4XZ 0.03466 -0.05378 -0.07416 0.00448 0.05167 49 4YZ -0.01157 0.02972 0.03812 0.01658 -0.00143 50 6 H 1S -0.10010 0.38784 -0.02561 0.16352 -0.07484 51 2S -0.15615 0.59681 0.05839 0.19479 -0.17676 52 7 C 1S -0.00171 0.02161 -0.02794 0.00387 0.03055 53 2S 0.08979 0.21015 -0.49702 0.03724 0.56794 54 2PX 0.01114 -0.04701 -0.07585 -0.15799 0.14026 55 2PY -0.01224 -0.12615 -0.05646 -0.07372 0.01367 56 2PZ 0.09784 0.04267 0.00008 0.07963 -0.07828 57 3S -0.41037 -1.58801 1.47257 0.09774 -1.76259 58 3PX 0.56341 0.10983 0.26486 -0.07536 -1.02099 59 3PY -0.41678 0.28484 0.39966 0.21845 0.18116 60 3PZ -0.33993 0.10416 -0.41273 -0.35279 0.57301 61 4XX -0.00224 -0.04418 0.01836 -0.01146 -0.02816 62 4YY -0.04208 0.08811 0.00279 0.01783 0.03830 63 4ZZ 0.02625 0.00084 -0.09562 0.01522 0.06001 64 4XY -0.01431 0.03732 0.04011 0.00259 0.02883 65 4XZ -0.05353 -0.00579 0.05738 0.05428 0.08131 66 4YZ 0.01756 -0.01486 0.08049 -0.01664 -0.01558 67 8 H 1S -0.08638 0.17760 -0.05341 0.03952 0.22749 68 2S 0.06437 0.08025 -0.09866 0.11172 0.27803 69 9 C 1S -0.00424 -0.00950 -0.02311 0.00086 0.00910 70 2S 0.00245 -0.45009 -0.41653 0.18540 0.21664 71 2PX -0.04712 0.02312 0.04933 0.05679 0.19266 72 2PY -0.04208 -0.06021 0.01059 0.07849 -0.03723 73 2PZ -0.01160 -0.14482 0.07445 0.10680 -0.04768 74 3S -0.33022 1.41193 0.79924 -0.60321 -0.37774 75 3PX 0.15424 -0.08184 -0.28635 -0.02951 -0.40585 76 3PY 0.13437 -0.32945 0.20805 -0.35996 0.01487 77 3PZ 0.20766 0.62662 0.08326 -0.19500 0.05737 78 4XX 0.01403 -0.01030 -0.05220 -0.00455 0.00244 79 4YY 0.00005 -0.01876 -0.04469 0.01269 0.01585 80 4ZZ -0.03042 -0.02612 0.01148 0.00900 0.01514 81 4XY -0.00263 -0.00233 0.02886 -0.00335 0.05239 82 4XZ -0.02738 -0.00582 -0.06385 0.05178 -0.03966 83 4YZ 0.01006 0.00488 0.09237 -0.00804 -0.00558 84 10 H 1S -0.02135 0.05361 -0.09030 -0.04337 0.11220 85 2S -0.05522 -0.43063 -0.03150 0.26439 0.24420 86 11 H 1S 0.05389 0.08882 -0.08790 -0.15704 -0.03026 87 2S -0.12651 -0.56172 -0.41984 0.48705 -0.17681 88 12 C 1S 0.00424 0.00950 -0.02311 -0.00086 0.00910 89 2S -0.00245 0.45009 -0.41653 -0.18540 0.21663 90 2PX 0.04712 -0.02312 0.04933 -0.05679 0.19265 91 2PY -0.04208 -0.06021 -0.01059 0.07849 0.03723 92 2PZ 0.01160 0.14482 0.07445 -0.10680 -0.04768 93 3S 0.33021 -1.41193 0.79924 0.60321 -0.37770 94 3PX -0.15424 0.08184 -0.28636 0.02951 -0.40580 95 3PY 0.13437 -0.32945 -0.20805 -0.35996 -0.01488 96 3PZ -0.20767 -0.62662 0.08327 0.19500 0.05737 97 4XX -0.01403 0.01030 -0.05220 0.00455 0.00244 98 4YY -0.00005 0.01876 -0.04469 -0.01269 0.01585 99 4ZZ 0.03042 0.02612 0.01148 -0.00900 0.01514 100 4XY -0.00263 -0.00233 -0.02886 -0.00335 -0.05239 101 4XZ 0.02738 0.00582 -0.06385 -0.05178 -0.03967 102 4YZ 0.01006 0.00488 -0.09237 -0.00804 0.00558 103 13 H 1S 0.02135 -0.05361 -0.09030 0.04337 0.11219 104 2S 0.05522 0.43063 -0.03151 -0.26439 0.24419 105 14 H 1S -0.05389 -0.08882 -0.08790 0.15704 -0.03026 106 2S 0.12652 0.56172 -0.41984 -0.48705 -0.17681 107 15 C 1S 0.00000 0.00000 -0.02134 0.00000 -0.03511 108 2S 0.00000 0.00000 -0.21613 0.00000 -0.48646 109 2PX 0.00000 0.00000 0.11483 0.00000 0.03004 110 2PY -0.23762 -0.06992 0.00000 -0.07744 0.00000 111 2PZ 0.00000 0.00000 0.04896 0.00000 -0.03981 112 3S 0.00001 0.00000 0.21352 0.00000 0.91327 113 3PX -0.00001 0.00000 -0.37297 0.00000 0.11657 114 3PY 0.82553 0.31675 0.00000 0.14812 0.00001 115 3PZ 0.00000 0.00000 -0.57247 0.00000 0.31980 116 4XX 0.00000 0.00000 -0.13983 0.00000 -0.06240 117 4YY 0.00000 0.00000 0.00655 0.00000 0.00581 118 4ZZ 0.00000 0.00000 0.02736 0.00000 -0.07338 119 4XY 0.00330 0.03076 0.00000 -0.15443 0.00000 120 4XZ 0.00000 0.00000 0.12707 0.00000 0.14271 121 4YZ 0.09062 0.04954 0.00000 -0.09676 0.00000 122 16 C 1S 0.01914 -0.00683 0.02159 -0.00431 0.03147 123 2S 0.38071 -0.18249 0.14246 -0.08328 0.59798 124 2PX 0.17885 0.10528 -0.00510 0.02039 0.14081 125 2PY -0.10048 0.00759 -0.11234 -0.08408 -0.14935 126 2PZ -0.02709 0.04895 0.07634 -0.12586 0.06225 127 3S -2.15480 0.33424 -0.24796 0.05308 -0.68509 128 3PX -0.50841 -0.49911 -0.52750 0.41973 -0.18642 129 3PY 1.04669 -0.49317 0.25171 0.46475 0.34495 130 3PZ -0.61730 -0.69268 -0.39377 0.69680 -0.17981 131 4XX 0.00618 -0.02705 -0.02312 -0.07554 0.10831 132 4YY 0.01187 -0.00374 0.05635 -0.00615 0.07637 133 4ZZ -0.03060 -0.01432 0.02959 0.05893 -0.05945 134 4XY -0.00949 0.00203 -0.01363 -0.01644 -0.00683 135 4XZ 0.07231 0.04886 -0.02528 -0.01716 0.02381 136 4YZ 0.00289 0.01205 0.09958 0.00592 -0.02703 137 17 C 1S -0.01914 0.00683 0.02159 0.00431 0.03147 138 2S -0.38071 0.18249 0.14246 0.08328 0.59798 139 2PX -0.17885 -0.10528 -0.00510 -0.02039 0.14081 140 2PY -0.10048 0.00759 0.11234 -0.08408 0.14935 141 2PZ 0.02709 -0.04895 0.07635 0.12586 0.06224 142 3S 2.15480 -0.33424 -0.24797 -0.05308 -0.68510 143 3PX 0.50841 0.49911 -0.52750 -0.41973 -0.18646 144 3PY 1.04668 -0.49318 -0.25171 0.46475 -0.34492 145 3PZ 0.61730 0.69268 -0.39379 -0.69680 -0.17976 146 4XX -0.00618 0.02705 -0.02311 0.07554 0.10831 147 4YY -0.01187 0.00374 0.05635 0.00615 0.07637 148 4ZZ 0.03060 0.01432 0.02959 -0.05893 -0.05945 149 4XY -0.00950 0.00203 0.01363 -0.01644 0.00683 150 4XZ -0.07231 -0.04886 -0.02528 0.01716 0.02381 151 4YZ 0.00289 0.01205 -0.09958 0.00592 0.02703 152 18 H 1S 0.00000 0.00000 -0.04149 0.00000 0.04636 153 2S 0.00000 0.00000 -0.30018 0.00000 -0.19999 154 19 H 1S -0.14237 -0.08873 -0.02636 0.11240 0.03974 155 2S 0.00029 -0.26836 -0.15280 0.06757 0.08394 156 20 H 1S 0.14237 0.08873 -0.02636 -0.11240 0.03975 157 2S -0.00029 0.26836 -0.15280 -0.06757 0.08396 158 21 H 1S 0.00000 0.00000 0.07623 0.00000 -0.09793 159 2S -0.00001 0.00000 0.22297 0.00000 -0.38351 160 22 O 1S -0.00534 0.00452 0.00974 0.00248 0.00485 161 2S -0.45709 -0.03602 0.19921 -0.13049 0.12258 162 2PX 0.29186 0.16237 0.00031 -0.22051 0.16576 163 2PY 0.31203 0.08012 -0.06357 0.30160 -0.18877 164 2PZ 0.04361 0.03190 -0.45309 -0.38131 0.01692 165 3S 0.95530 0.15169 -0.56010 0.27701 -0.29741 166 3PX -0.60667 -0.36128 0.02453 0.33956 -0.25248 167 3PY -0.54360 -0.08282 0.10380 -0.52460 0.34569 168 3PZ -0.01407 -0.07948 0.80683 0.62418 -0.05475 169 4XX -0.12192 0.02182 0.13293 -0.14747 0.05853 170 4YY -0.09684 0.01983 -0.01255 0.02551 -0.05771 171 4ZZ -0.20908 -0.06137 0.07085 0.01682 0.11400 172 4XY 0.01946 0.01851 -0.06017 0.04405 -0.00182 173 4XZ 0.03988 -0.00656 -0.00826 -0.07724 -0.02526 174 4YZ 0.00324 0.00000 -0.04741 -0.01622 0.00141 175 23 O 1S 0.00534 -0.00452 0.00974 -0.00248 0.00485 176 2S 0.45709 0.03602 0.19921 0.13049 0.12258 177 2PX -0.29186 -0.16237 0.00031 0.22051 0.16575 178 2PY 0.31203 0.08012 0.06357 0.30159 0.18876 179 2PZ -0.04361 -0.03190 -0.45309 0.38132 0.01693 180 3S -0.95530 -0.15170 -0.56010 -0.27701 -0.29738 181 3PX 0.60667 0.36128 0.02452 -0.33956 -0.25246 182 3PY -0.54360 -0.08282 -0.10380 -0.52459 -0.34569 183 3PZ 0.01407 0.07948 0.80682 -0.62418 -0.05477 184 4XX 0.12192 -0.02182 0.13294 0.14746 0.05852 185 4YY 0.09684 -0.01983 -0.01255 -0.02551 -0.05771 186 4ZZ 0.20908 0.06137 0.07085 -0.01682 0.11400 187 4XY 0.01946 0.01851 0.06017 0.04405 0.00182 188 4XZ -0.03988 0.00656 -0.00826 0.07724 -0.02526 189 4YZ 0.00324 0.00000 0.04741 -0.01622 -0.00141 111 112 113 114 115 V V V V V Eigenvalues -- 1.17373 1.20413 1.22199 1.25961 1.30555 1 1 C 1S 0.00048 -0.00360 -0.01713 -0.01337 0.01415 2 2S 0.02094 -0.13255 -0.45864 -0.21774 0.11906 3 2PX -0.04464 0.04123 -0.11844 0.01354 -0.06378 4 2PY 0.04731 -0.08969 -0.20158 0.03264 0.37721 5 2PZ -0.03815 0.00501 0.06033 -0.05089 0.03200 6 3S 0.02625 0.03064 0.93621 0.63440 -2.44968 7 3PX 0.55257 -0.04336 0.69020 0.08769 0.19352 8 3PY -0.35224 0.55989 1.78936 -0.76091 -1.02564 9 3PZ 1.03752 -0.66582 -0.22726 0.76075 -0.10528 10 4XX -0.06606 -0.01344 0.00991 0.01926 -0.04880 11 4YY 0.02074 -0.03079 -0.16208 0.02610 0.08332 12 4ZZ 0.05803 0.01181 0.06781 -0.08412 -0.06411 13 4XY 0.07841 0.03841 -0.04413 -0.01309 0.02006 14 4XZ -0.07063 -0.07322 0.02357 -0.06165 0.02871 15 4YZ 0.11719 0.07761 0.02492 -0.03466 -0.07182 16 2 H 1S 0.07220 -0.12958 -0.44027 0.13804 0.36185 17 2S 0.11801 -0.25503 -0.65948 0.11276 0.66032 18 3 C 1S 0.00575 0.01393 0.01523 0.02205 -0.01285 19 2S 0.09024 0.17527 0.28647 0.40745 -0.48302 20 2PX -0.00513 -0.05623 0.01619 -0.10894 0.16948 21 2PY 0.01250 0.00852 -0.01587 -0.11856 0.09807 22 2PZ -0.06838 0.03639 -0.00983 0.02883 -0.08077 23 3S -0.60251 -0.43841 0.35236 -0.35992 1.37437 24 3PX 0.09955 0.06784 -0.67743 0.57159 -1.38771 25 3PY 0.21264 -0.23976 -1.73458 0.55805 -0.50846 26 3PZ 0.14111 -0.03203 0.32807 -0.28752 0.68417 27 4XX 0.08627 0.01679 0.05514 0.00511 -0.05760 28 4YY 0.00002 0.02545 0.01962 0.07603 -0.00797 29 4ZZ -0.07767 -0.01574 -0.01903 -0.05355 0.03066 30 4XY 0.01402 -0.07066 0.03494 0.00663 0.05409 31 4XZ 0.07394 -0.03591 -0.03537 -0.03214 0.03586 32 4YZ 0.02258 -0.10741 -0.01461 0.13466 -0.03184 33 4 H 1S 0.00479 0.09556 0.42296 -0.14890 0.21043 34 2S 0.03454 0.05444 0.60685 -0.26630 0.47755 35 5 C 1S -0.00574 0.01393 -0.01523 0.02205 0.01285 36 2S -0.09022 0.17527 -0.28647 0.40745 0.48302 37 2PX 0.00513 -0.05623 -0.01619 -0.10894 -0.16948 38 2PY 0.01250 -0.00852 -0.01587 0.11856 0.09807 39 2PZ 0.06839 0.03639 0.00983 0.02883 0.08077 40 3S 0.60243 -0.43841 -0.35235 -0.35993 -1.37437 41 3PX -0.09953 0.06784 0.67743 0.57159 1.38770 42 3PY 0.21266 0.23977 -1.73458 -0.55805 -0.50846 43 3PZ -0.14113 -0.03202 -0.32807 -0.28752 -0.68417 44 4XX -0.08627 0.01679 -0.05514 0.00511 0.05760 45 4YY -0.00002 0.02545 -0.01962 0.07603 0.00797 46 4ZZ 0.07767 -0.01574 0.01903 -0.05355 -0.03066 47 4XY 0.01402 0.07066 0.03494 -0.00663 0.05409 48 4XZ -0.07394 -0.03591 0.03537 -0.03214 -0.03586 49 4YZ 0.02258 0.10741 -0.01461 -0.13466 -0.03184 50 6 H 1S -0.00478 0.09556 -0.42296 -0.14890 -0.21043 51 2S -0.03454 0.05444 -0.60685 -0.26630 -0.47755 52 7 C 1S -0.00048 -0.00360 0.01713 -0.01337 -0.01415 53 2S -0.02097 -0.13256 0.45864 -0.21774 -0.11906 54 2PX 0.04463 0.04123 0.11844 0.01354 0.06378 55 2PY 0.04731 0.08969 -0.20157 -0.03264 0.37721 56 2PZ 0.03815 0.00501 -0.06033 -0.05089 -0.03200 57 3S -0.02618 0.03065 -0.93622 0.63440 2.44968 58 3PX -0.55253 -0.04335 -0.69020 0.08769 -0.19352 59 3PY -0.35225 -0.55989 1.78936 0.76090 -1.02564 60 3PZ -1.03755 -0.66582 0.22726 0.76075 0.10528 61 4XX 0.06606 -0.01344 -0.00991 0.01926 0.04880 62 4YY -0.02074 -0.03079 0.16208 0.02610 -0.08332 63 4ZZ -0.05803 0.01181 -0.06781 -0.08412 0.06411 64 4XY 0.07841 -0.03841 -0.04413 0.01309 0.02006 65 4XZ 0.07063 -0.07322 -0.02357 -0.06165 -0.02871 66 4YZ 0.11720 -0.07761 0.02492 0.03466 -0.07182 67 8 H 1S -0.07221 -0.12958 0.44027 0.13804 -0.36185 68 2S -0.11802 -0.25503 0.65948 0.11276 -0.66032 69 9 C 1S 0.01690 -0.04112 -0.03151 0.00916 -0.02758 70 2S 0.18265 -0.83307 -0.45324 0.22089 -0.46175 71 2PX 0.19931 0.04219 -0.04231 -0.22519 -0.07706 72 2PY -0.00345 0.06679 -0.00486 -0.02789 0.04263 73 2PZ 0.04661 0.05574 -0.09260 0.04413 0.04776 74 3S -1.05722 1.82170 2.28729 -0.94048 1.24808 75 3PX -1.47333 0.01627 -0.22639 0.49633 0.13910 76 3PY -0.29014 0.13842 -1.16876 -0.09118 0.49701 77 3PZ 0.04113 -0.42577 0.29055 0.34598 -0.07872 78 4XX 0.02256 0.03514 -0.03145 -0.04138 -0.03429 79 4YY 0.01052 -0.05288 0.00551 0.02036 -0.02944 80 4ZZ -0.01537 -0.11992 -0.02339 0.03544 0.01595 81 4XY 0.02124 -0.01520 0.03200 -0.13096 0.01578 82 4XZ 0.13899 0.05195 -0.00237 0.07379 -0.02904 83 4YZ -0.02921 -0.12820 -0.05769 0.09556 0.06862 84 10 H 1S 0.40686 -0.12954 -0.04202 0.01011 -0.16650 85 2S 0.39766 -0.21510 -0.16953 -0.24268 -0.33253 86 11 H 1S -0.15588 -0.11631 -0.17741 0.03254 -0.18266 87 2S -0.14628 -0.18504 -0.13170 0.34362 -0.17984 88 12 C 1S -0.01690 -0.04112 0.03151 0.00916 0.02758 89 2S -0.18266 -0.83307 0.45323 0.22089 0.46175 90 2PX -0.19932 0.04219 0.04231 -0.22519 0.07706 91 2PY -0.00345 -0.06679 -0.00486 0.02789 0.04263 92 2PZ -0.04661 0.05574 0.09260 0.04413 -0.04776 93 3S 1.05725 1.82170 -2.28728 -0.94048 -1.24808 94 3PX 1.47335 0.01626 0.22639 0.49633 -0.13910 95 3PY -0.29014 -0.13841 -1.16876 0.09118 0.49701 96 3PZ -0.04113 -0.42577 -0.29056 0.34598 0.07872 97 4XX -0.02256 0.03514 0.03145 -0.04138 0.03429 98 4YY -0.01052 -0.05288 -0.00551 0.02036 0.02944 99 4ZZ 0.01537 -0.11992 0.02339 0.03544 -0.01595 100 4XY 0.02124 0.01520 0.03200 0.13096 0.01578 101 4XZ -0.13899 0.05195 0.00237 0.07379 0.02904 102 4YZ -0.02921 0.12820 -0.05769 -0.09556 0.06862 103 13 H 1S -0.40686 -0.12954 0.04202 0.01011 0.16650 104 2S -0.39767 -0.21509 0.16953 -0.24268 0.33254 105 14 H 1S 0.15588 -0.11632 0.17741 0.03254 0.18266 106 2S 0.14628 -0.18504 0.13170 0.34362 0.17984 107 15 C 1S 0.00000 -0.00534 0.00000 -0.05555 0.00000 108 2S 0.00001 -0.02748 0.00000 -0.91408 0.00000 109 2PX 0.00000 0.23887 0.00000 -0.19365 0.00000 110 2PY 0.02712 0.00000 -0.02209 0.00000 -0.06441 111 2PZ 0.00000 -0.08408 0.00000 -0.06441 0.00000 112 3S -0.00001 0.52488 0.00000 1.84772 0.00000 113 3PX 0.00000 0.00391 0.00000 0.68865 0.00000 114 3PY 0.36556 0.00000 -0.45524 0.00000 -0.00320 115 3PZ -0.00001 0.21555 0.00000 0.49291 0.00000 116 4XX 0.00000 -0.04980 0.00000 -0.02539 0.00000 117 4YY 0.00000 0.12505 0.00000 0.01353 0.00000 118 4ZZ 0.00000 -0.09167 0.00000 -0.12443 0.00000 119 4XY 0.10860 0.00000 -0.00953 0.00000 0.07069 120 4XZ 0.00000 0.12839 0.00000 0.13180 0.00000 121 4YZ 0.02369 0.00000 0.07657 0.00000 0.07000 122 16 C 1S -0.01675 0.00488 -0.03844 -0.02084 -0.02655 123 2S -0.15394 0.05759 -0.56047 -0.44592 -0.51107 124 2PX -0.06653 -0.04585 0.02292 -0.10925 -0.07224 125 2PY -0.02525 -0.00308 0.01577 -0.09263 0.02164 126 2PZ 0.25219 0.16072 0.09497 0.05596 -0.15906 127 3S 0.21820 -0.00104 2.61245 1.03059 0.93661 128 3PX 1.26820 -0.16126 -0.29215 0.53378 0.44408 129 3PY 0.67131 -0.14296 -1.08139 0.65988 0.29046 130 3PZ -1.42050 -0.12085 -0.04078 -0.44214 0.78279 131 4XX 0.04177 0.01383 -0.00969 -0.04992 -0.08087 132 4YY -0.01116 -0.03230 -0.00418 0.02416 -0.02739 133 4ZZ -0.11252 0.04256 -0.03223 -0.04401 0.05199 134 4XY -0.02438 -0.16269 0.05287 -0.03733 -0.02308 135 4XZ 0.05181 0.05579 -0.01505 -0.02348 0.00038 136 4YZ -0.03473 -0.00798 0.02795 0.02197 -0.03322 137 17 C 1S 0.01675 0.00488 0.03844 -0.02084 0.02655 138 2S 0.15392 0.05758 0.56047 -0.44592 0.51108 139 2PX 0.06652 -0.04585 -0.02292 -0.10925 0.07224 140 2PY -0.02525 0.00309 0.01577 0.09263 0.02164 141 2PZ -0.25220 0.16072 -0.09497 0.05596 0.15906 142 3S -0.21818 -0.00103 -2.61245 1.03059 -0.93662 143 3PX -1.26819 -0.16126 0.29215 0.53378 -0.44408 144 3PY 0.67132 0.14296 -1.08138 -0.65988 0.29046 145 3PZ 1.42050 -0.12085 0.04078 -0.44214 -0.78279 146 4XX -0.04177 0.01383 0.00969 -0.04992 0.08087 147 4YY 0.01116 -0.03230 0.00418 0.02416 0.02739 148 4ZZ 0.11252 0.04256 0.03223 -0.04401 -0.05199 149 4XY -0.02438 0.16269 0.05287 0.03733 -0.02308 150 4XZ -0.05181 0.05579 0.01505 -0.02348 -0.00038 151 4YZ -0.03474 0.00798 0.02795 -0.02198 -0.03322 152 18 H 1S 0.00000 0.16574 0.00000 -0.05654 0.00000 153 2S 0.00000 -0.26494 0.00000 0.01890 0.00000 154 19 H 1S -0.33698 0.06372 -0.10202 -0.22217 0.00279 155 2S -0.58623 -0.20425 -0.21075 -0.40253 0.02526 156 20 H 1S 0.33698 0.06372 0.10202 -0.22217 -0.00279 157 2S 0.58623 -0.20425 0.21075 -0.40253 -0.02525 158 21 H 1S 0.00000 -0.04565 0.00000 -0.26291 0.00000 159 2S 0.00001 -0.15043 0.00000 -0.58908 0.00000 160 22 O 1S 0.00983 0.01939 0.01157 0.00588 0.01190 161 2S 0.15871 0.27872 0.25551 -0.00409 0.32862 162 2PX 0.14232 0.21766 -0.05953 0.02779 0.11389 163 2PY -0.04089 0.00619 0.15573 -0.23860 0.11348 164 2PZ -0.27187 0.18596 0.01556 0.08639 -0.06244 165 3S -0.74814 -0.67091 -0.36884 -0.28672 -0.47704 166 3PX -0.56872 -0.34092 0.29560 -0.06224 -0.06867 167 3PY 0.01467 -0.10805 -0.21440 0.39076 -0.25597 168 3PZ 0.46465 -0.28866 -0.20908 -0.26836 0.19713 169 4XX 0.11090 0.14823 0.09503 0.03526 0.10914 170 4YY 0.05208 -0.04309 0.12860 -0.11712 0.14714 171 4ZZ -0.02676 0.14709 0.00458 0.12009 0.01256 172 4XY -0.00790 -0.03519 -0.00924 -0.00432 -0.00489 173 4XZ 0.04790 -0.05604 -0.07000 0.01379 -0.11776 174 4YZ -0.04746 0.08076 0.00806 0.03002 -0.08828 175 23 O 1S -0.00983 0.01939 -0.01157 0.00588 -0.01190 176 2S -0.15871 0.27872 -0.25550 -0.00409 -0.32862 177 2PX -0.14232 0.21766 0.05953 0.02779 -0.11389 178 2PY -0.04090 -0.00619 0.15573 0.23860 0.11348 179 2PZ 0.27187 0.18595 -0.01556 0.08639 0.06244 180 3S 0.74814 -0.67091 0.36884 -0.28672 0.47704 181 3PX 0.56873 -0.34092 -0.29560 -0.06224 0.06867 182 3PY 0.01469 0.10805 -0.21440 -0.39076 -0.25597 183 3PZ -0.46464 -0.28866 0.20907 -0.26836 -0.19713 184 4XX -0.11090 0.14823 -0.09503 0.03526 -0.10914 185 4YY -0.05208 -0.04309 -0.12860 -0.11712 -0.14713 186 4ZZ 0.02676 0.14709 -0.00458 0.12009 -0.01256 187 4XY -0.00790 0.03519 -0.00924 0.00432 -0.00489 188 4XZ -0.04789 -0.05604 0.07000 0.01379 0.11776 189 4YZ -0.04746 -0.08076 0.00806 -0.03002 -0.08828 116 117 118 119 120 V V V V V Eigenvalues -- 1.33185 1.37715 1.39371 1.49003 1.49427 1 1 C 1S -0.03057 0.01333 0.02892 -0.04274 -0.00962 2 2S -0.41584 0.14724 0.56592 -0.58416 -0.14548 3 2PX -0.04640 0.01616 -0.17074 0.01496 -0.11580 4 2PY 0.03115 0.07642 0.01014 0.07957 0.12622 5 2PZ 0.01077 -0.09778 -0.00971 -0.08946 0.07890 6 3S 1.54597 -0.61767 -1.30951 1.93904 0.05928 7 3PX 0.20202 -0.01740 0.31210 -0.36750 0.41299 8 3PY -0.13679 -0.77898 -0.21122 -0.66100 -0.21695 9 3PZ 0.28118 0.84675 -0.39085 0.96751 -0.33564 10 4XX -0.12741 -0.06580 0.02058 -0.13018 -0.07790 11 4YY -0.02124 0.07406 0.01467 0.03111 0.00405 12 4ZZ 0.10223 0.01144 0.01591 0.05357 0.04352 13 4XY 0.08290 0.00256 0.03857 -0.11961 0.12755 14 4XZ -0.04540 0.05491 -0.04718 0.00413 -0.03001 15 4YZ 0.18892 0.05154 -0.01138 0.06001 0.06229 16 2 H 1S -0.14997 0.19373 0.19808 -0.09503 0.00530 17 2S -0.07877 0.26204 0.26691 0.05978 0.13771 18 3 C 1S 0.00004 -0.01694 0.00489 0.00616 -0.01508 19 2S -0.01904 -0.26455 0.11745 0.15335 -0.24874 20 2PX 0.05987 -0.00374 -0.06036 -0.08253 0.06961 21 2PY 0.02446 -0.00401 -0.00259 -0.09749 0.01962 22 2PZ -0.01187 -0.04029 -0.02164 -0.13196 0.00121 23 3S -0.37191 0.47377 -0.18382 0.09429 1.11990 24 3PX 0.09093 -0.25574 0.08047 0.44014 -0.56693 25 3PY -0.16917 0.60790 0.02381 0.58047 -1.08890 26 3PZ -0.10282 -0.00484 -0.01793 -0.20436 0.24550 27 4XX 0.11833 -0.04597 -0.01685 -0.01990 0.03156 28 4YY 0.00221 -0.01601 0.00904 0.03530 0.01147 29 4ZZ -0.12516 0.03111 0.00929 -0.02392 -0.05199 30 4XY 0.03435 0.02259 -0.12910 -0.18450 0.02687 31 4XZ 0.08686 0.01552 -0.01038 -0.11400 0.09294 32 4YZ -0.03019 0.01188 -0.20275 -0.37924 -0.01967 33 4 H 1S -0.01285 -0.10872 0.02289 -0.21217 0.17198 34 2S 0.02312 -0.14507 -0.01681 -0.30163 0.33266 35 5 C 1S 0.00004 0.01694 0.00489 0.00616 0.01508 36 2S -0.01904 0.26455 0.11745 0.15334 0.24874 37 2PX 0.05987 0.00374 -0.06036 -0.08253 -0.06961 38 2PY -0.02446 -0.00401 0.00259 0.09749 0.01963 39 2PZ -0.01187 0.04029 -0.02164 -0.13196 -0.00121 40 3S -0.37191 -0.47377 -0.18383 0.09432 -1.11989 41 3PX 0.09093 0.25575 0.08047 0.44012 0.56694 42 3PY 0.16917 0.60790 -0.02381 -0.58044 -1.08892 43 3PZ -0.10282 0.00485 -0.01793 -0.20435 -0.24551 44 4XX 0.11833 0.04597 -0.01685 -0.01990 -0.03156 45 4YY 0.00221 0.01601 0.00904 0.03530 -0.01147 46 4ZZ -0.12516 -0.03111 0.00929 -0.02392 0.05199 47 4XY -0.03435 0.02259 0.12910 0.18450 0.02688 48 4XZ 0.08686 -0.01552 -0.01038 -0.11400 -0.09294 49 4YZ 0.03019 0.01188 0.20275 0.37924 -0.01966 50 6 H 1S -0.01285 0.10872 0.02289 -0.21217 -0.17198 51 2S 0.02312 0.14507 -0.01681 -0.30162 -0.33266 52 7 C 1S -0.03057 -0.01333 0.02892 -0.04274 0.00962 53 2S -0.41584 -0.14724 0.56592 -0.58416 0.14546 54 2PX -0.04640 -0.01616 -0.17074 0.01496 0.11580 55 2PY -0.03115 0.07642 -0.01014 -0.07958 0.12622 56 2PZ 0.01077 0.09778 -0.00971 -0.08946 -0.07890 57 3S 1.54597 0.61768 -1.30951 1.93904 -0.05923 58 3PX 0.20201 0.01740 0.31210 -0.36749 -0.41300 59 3PY 0.13679 -0.77898 0.21122 0.66101 -0.21693 60 3PZ 0.28119 -0.84675 -0.39085 0.96751 0.33567 61 4XX -0.12741 0.06580 0.02058 -0.13019 0.07790 62 4YY -0.02124 -0.07406 0.01467 0.03112 -0.00404 63 4ZZ 0.10223 -0.01144 0.01591 0.05358 -0.04352 64 4XY -0.08290 0.00256 -0.03857 0.11960 0.12756 65 4XZ -0.04540 -0.05491 -0.04718 0.00413 0.03001 66 4YZ -0.18892 0.05153 0.01138 -0.06001 0.06229 67 8 H 1S -0.14997 -0.19373 0.19808 -0.09503 -0.00531 68 2S -0.07877 -0.26204 0.26691 0.05978 -0.13771 69 9 C 1S 0.03136 0.00304 -0.02712 0.02529 -0.00211 70 2S 0.28534 0.01461 -0.25481 0.17751 -0.10681 71 2PX -0.05718 0.08852 -0.09204 0.02844 0.01424 72 2PY -0.02503 0.01435 -0.00157 0.00113 0.01156 73 2PZ -0.04124 0.03525 -0.05506 0.15309 0.02069 74 3S -1.11564 -0.56613 1.11160 -1.51951 0.32184 75 3PX 0.04910 -0.71605 0.10404 -0.06830 -0.26141 76 3PY -0.30144 -0.01540 0.31237 -0.42156 0.08277 77 3PZ 0.26654 0.13648 -0.19106 0.35481 -0.02747 78 4XX 0.11370 0.00825 -0.03921 -0.02657 0.00814 79 4YY 0.03715 -0.00278 -0.02742 0.01639 -0.00533 80 4ZZ -0.10265 -0.01070 0.00935 0.01563 0.00006 81 4XY -0.04508 0.00233 0.00488 0.04880 0.02108 82 4XZ 0.05159 0.05226 -0.04903 -0.05649 0.02866 83 4YZ -0.16477 0.00771 -0.02359 0.09062 -0.01303 84 10 H 1S 0.18823 0.14948 -0.05345 0.11233 -0.00948 85 2S 0.00928 0.17773 -0.20522 0.16588 0.01555 86 11 H 1S 0.18000 -0.11176 -0.08315 0.12605 -0.05490 87 2S 0.11059 -0.15235 -0.08993 0.05939 -0.12402 88 12 C 1S 0.03136 -0.00303 -0.02712 0.02529 0.00211 89 2S 0.28534 -0.01461 -0.25481 0.17751 0.10681 90 2PX -0.05718 -0.08852 -0.09204 0.02844 -0.01424 91 2PY 0.02503 0.01435 0.00157 -0.00114 0.01156 92 2PZ -0.04124 -0.03525 -0.05506 0.15309 -0.02068 93 3S -1.11565 0.56611 1.11161 -1.51950 -0.32189 94 3PX 0.04910 0.71605 0.10405 -0.06831 0.26141 95 3PY 0.30143 -0.01539 -0.31237 0.42156 0.08278 96 3PZ 0.26654 -0.13648 -0.19106 0.35481 0.02748 97 4XX 0.11370 -0.00825 -0.03921 -0.02657 -0.00814 98 4YY 0.03715 0.00278 -0.02742 0.01639 0.00533 99 4ZZ -0.10265 0.01070 0.00935 0.01563 -0.00006 100 4XY 0.04508 0.00233 -0.00488 -0.04880 0.02108 101 4XZ 0.05159 -0.05226 -0.04903 -0.05649 -0.02867 102 4YZ 0.16477 0.00771 0.02359 -0.09062 -0.01303 103 13 H 1S 0.18823 -0.14948 -0.05345 0.11233 0.00948 104 2S 0.00928 -0.17772 -0.20523 0.16588 -0.01555 105 14 H 1S 0.18000 0.11176 -0.08315 0.12605 0.05491 106 2S 0.11059 0.15235 -0.08993 0.05938 0.12402 107 15 C 1S -0.01081 0.00000 -0.06366 -0.00359 0.00000 108 2S -0.27882 0.00000 -0.94930 0.06518 0.00000 109 2PX -0.03914 0.00000 -0.01524 -0.08645 0.00000 110 2PY 0.00000 -0.23188 0.00000 0.00000 -0.04784 111 2PZ 0.00074 0.00000 0.01152 -0.00605 0.00000 112 3S 0.47655 -0.00002 3.36389 -0.53761 -0.00001 113 3PX -0.11709 0.00000 0.18583 0.27777 0.00000 114 3PY 0.00000 -1.32478 -0.00001 0.00000 -0.09439 115 3PZ -0.23753 0.00000 -0.63692 0.42167 0.00001 116 4XX -0.13975 0.00000 -0.08261 0.06909 0.00000 117 4YY 0.03971 0.00000 0.04808 -0.09617 0.00000 118 4ZZ 0.06363 0.00000 0.02860 -0.00670 0.00000 119 4XY 0.00000 -0.12508 0.00000 0.00001 -0.37633 120 4XZ 0.05775 0.00000 -0.05600 -0.04448 0.00000 121 4YZ 0.00000 0.17194 0.00000 0.00001 -0.39160 122 16 C 1S 0.00281 0.01674 0.01819 0.01303 -0.01474 123 2S -0.00994 0.10821 0.30581 0.18857 -0.29832 124 2PX 0.02377 -0.01365 0.05680 -0.06584 0.03530 125 2PY -0.02518 -0.01177 -0.05821 -0.05666 -0.02421 126 2PZ -0.07792 0.09759 0.05282 0.06851 0.00889 127 3S -0.18510 -0.43876 -0.84767 -0.63356 1.00010 128 3PX -0.20895 -0.37031 0.42712 0.31000 -0.76706 129 3PY 0.05474 1.85383 -0.12128 0.15505 -0.03864 130 3PZ -0.03104 -0.49661 -0.19497 -0.65000 0.00220 131 4XX 0.15971 0.18457 -0.11037 0.04734 0.05271 132 4YY -0.00047 -0.01963 0.05077 0.06443 -0.01375 133 4ZZ -0.17071 -0.11923 0.06992 -0.09724 -0.04742 134 4XY -0.11021 -0.00277 -0.07443 0.10356 -0.10965 135 4XZ 0.12226 -0.02420 0.06177 -0.13027 0.04953 136 4YZ -0.16694 -0.04981 0.07177 -0.09555 0.04726 137 17 C 1S 0.00281 -0.01674 0.01819 0.01303 0.01474 138 2S -0.00994 -0.10822 0.30581 0.18856 0.29832 139 2PX 0.02377 0.01365 0.05680 -0.06583 -0.03530 140 2PY 0.02518 -0.01177 0.05821 0.05666 -0.02421 141 2PZ -0.07792 -0.09759 0.05282 0.06851 -0.00889 142 3S -0.18511 0.43876 -0.84767 -0.63353 -1.00011 143 3PX -0.20896 0.37031 0.42712 0.30997 0.76707 144 3PY -0.05474 1.85383 0.12129 -0.15505 -0.03864 145 3PZ -0.03104 0.49662 -0.19497 -0.64999 -0.00222 146 4XX 0.15971 -0.18457 -0.11038 0.04734 -0.05271 147 4YY -0.00047 0.01963 0.05077 0.06443 0.01375 148 4ZZ -0.17071 0.11923 0.06992 -0.09724 0.04742 149 4XY 0.11021 -0.00278 0.07443 -0.10356 -0.10965 150 4XZ 0.12226 0.02420 0.06177 -0.13027 -0.04954 151 4YZ 0.16694 -0.04981 -0.07177 0.09555 0.04726 152 18 H 1S -0.07867 0.00000 -0.34317 0.09948 0.00000 153 2S -0.06431 0.00000 -0.43818 0.25285 0.00000 154 19 H 1S -0.04234 -0.17561 0.08867 -0.06369 -0.06932 155 2S 0.10271 -0.41885 0.03730 -0.15376 -0.13863 156 20 H 1S -0.04234 0.17560 0.08867 -0.06369 0.06932 157 2S 0.10271 0.41885 0.03730 -0.15376 0.13862 158 21 H 1S 0.08340 0.00000 -0.27507 -0.04365 0.00000 159 2S -0.14037 0.00000 -0.22284 -0.11146 0.00000 160 22 O 1S 0.00398 0.01452 0.00699 -0.02290 -0.01325 161 2S -0.00693 0.18856 -0.05017 -0.28074 -0.13716 162 2PX -0.13956 -0.34753 -0.36504 0.05025 0.05716 163 2PY -0.06214 0.19749 0.08259 -0.05360 -0.03563 164 2PZ -0.16457 0.26797 0.05002 0.06319 0.09991 165 3S -0.16519 -0.62887 -0.26867 1.05634 0.67164 166 3PX 0.28220 1.10966 1.15249 -0.04190 0.06162 167 3PY 0.06302 -0.76061 -0.48147 0.31338 0.07340 168 3PZ 0.35912 -0.92784 -0.37046 -0.13565 -0.43512 169 4XX -0.07923 0.05781 0.00853 -0.11205 -0.17898 170 4YY -0.03770 0.15909 -0.06023 -0.02268 -0.00835 171 4ZZ 0.12625 -0.05956 0.04109 -0.10171 0.07274 172 4XY -0.08933 -0.08381 -0.10213 0.09190 0.27005 173 4XZ -0.09308 0.06234 0.05347 0.01415 0.05061 174 4YZ -0.11397 0.07407 0.00414 -0.03134 0.21290 175 23 O 1S 0.00398 -0.01452 0.00699 -0.02290 0.01325 176 2S -0.00693 -0.18857 -0.05017 -0.28075 0.13715 177 2PX -0.13956 0.34753 -0.36504 0.05026 -0.05716 178 2PY 0.06214 0.19749 -0.08259 0.05360 -0.03563 179 2PZ -0.16457 -0.26797 0.05002 0.06320 -0.09991 180 3S -0.16518 0.62888 -0.26867 1.05636 -0.67161 181 3PX 0.28220 -1.10967 1.15248 -0.04190 -0.06162 182 3PY -0.06303 -0.76061 0.48146 -0.31338 0.07339 183 3PZ 0.35912 0.92784 -0.37045 -0.13567 0.43511 184 4XX -0.07923 -0.05781 0.00853 -0.11205 0.17898 185 4YY -0.03770 -0.15909 -0.06024 -0.02268 0.00835 186 4ZZ 0.12625 0.05956 0.04109 -0.10171 -0.07275 187 4XY 0.08933 -0.08381 0.10213 -0.09190 0.27005 188 4XZ -0.09308 -0.06234 0.05347 0.01415 -0.05061 189 4YZ 0.11397 0.07407 -0.00414 0.03134 0.21290 121 122 123 124 125 V V V V V Eigenvalues -- 1.53749 1.58190 1.58969 1.63599 1.64060 1 1 C 1S 0.02747 0.06379 -0.00086 -0.03852 -0.00420 2 2S 0.28528 0.71388 0.08084 -0.40442 -0.26033 3 2PX 0.01802 0.05140 -0.01166 -0.07636 -0.03606 4 2PY 0.04895 0.00124 -0.00535 -0.07134 0.05539 5 2PZ 0.00503 -0.05378 -0.00275 -0.01181 -0.02877 6 3S -1.01557 -2.83714 0.62479 1.62721 -0.41840 7 3PX -0.35408 0.83827 0.29757 0.35970 -0.00457 8 3PY -0.33946 0.02068 -0.49457 0.55470 0.54176 9 3PZ -0.22479 0.59822 0.52590 -0.05366 -0.27191 10 4XX 0.04949 -0.01753 0.17268 0.06606 0.18348 11 4YY 0.04132 0.02397 0.01767 -0.05548 -0.04365 12 4ZZ -0.06346 0.04917 -0.17971 -0.03473 -0.15582 13 4XY -0.01880 0.16525 -0.13379 0.12276 0.08587 14 4XZ 0.04008 -0.13680 0.14205 -0.14294 -0.00372 15 4YZ 0.00577 -0.01888 -0.26000 -0.08820 -0.20257 16 2 H 1S 0.18525 0.30974 0.04720 -0.27959 -0.06420 17 2S 0.21370 0.18746 0.12484 -0.33533 -0.13332 18 3 C 1S 0.00607 -0.00418 0.01558 -0.00198 -0.01953 19 2S 0.28727 -0.01561 0.30618 -0.31513 -0.34155 20 2PX -0.15686 -0.11116 -0.10638 0.16428 0.06862 21 2PY -0.06795 0.02535 0.02290 0.11611 -0.05905 22 2PZ 0.07560 -0.03212 -0.06412 -0.12911 -0.09949 23 3S 0.18543 0.23223 -1.65790 -0.54500 2.18895 24 3PX 0.33264 -0.27651 0.83915 -0.31823 -1.15250 25 3PY 0.49862 -0.07004 0.76853 -0.83810 -1.50105 26 3PZ -0.05613 0.05385 -0.27394 0.21330 0.67677 27 4XX -0.11230 -0.05859 -0.12201 -0.05743 -0.21610 28 4YY 0.05561 -0.01151 -0.00842 -0.01742 0.03908 29 4ZZ 0.03403 0.07597 0.13069 0.09067 0.18783 30 4XY -0.01439 -0.15844 0.01832 0.07740 0.00625 31 4XZ -0.08941 0.11512 -0.13954 -0.05816 -0.10161 32 4YZ 0.17150 -0.17414 0.06835 -0.04585 0.01728 33 4 H 1S -0.05866 0.13837 -0.10728 0.15662 0.27848 34 2S -0.25549 0.09050 -0.27361 0.38215 0.56112 35 5 C 1S 0.00607 -0.00418 -0.01558 -0.00198 0.01953 36 2S 0.28727 -0.01561 -0.30618 -0.31513 0.34156 37 2PX -0.15686 -0.11116 0.10638 0.16428 -0.06862 38 2PY 0.06794 -0.02535 0.02290 -0.11611 -0.05905 39 2PZ 0.07560 -0.03212 0.06412 -0.12910 0.09950 40 3S 0.18542 0.23222 1.65790 -0.54504 -2.18894 41 3PX 0.33264 -0.27651 -0.83915 -0.31821 1.15250 42 3PY -0.49863 0.07004 0.76853 0.83807 -1.50107 43 3PZ -0.05613 0.05385 0.27395 0.21329 -0.67678 44 4XX -0.11230 -0.05859 0.12201 -0.05742 0.21610 45 4YY 0.05561 -0.01151 0.00842 -0.01742 -0.03908 46 4ZZ 0.03403 0.07597 -0.13069 0.09066 -0.18784 47 4XY 0.01439 0.15844 0.01833 -0.07740 0.00625 48 4XZ -0.08941 0.11512 0.13954 -0.05816 0.10161 49 4YZ -0.17150 0.17414 0.06835 0.04585 0.01728 50 6 H 1S -0.05866 0.13837 0.10728 0.15662 -0.27849 51 2S -0.25550 0.09050 0.27361 0.38213 -0.56113 52 7 C 1S 0.02747 0.06379 0.00086 -0.03852 0.00420 53 2S 0.28528 0.71389 -0.08083 -0.40442 0.26034 54 2PX 0.01802 0.05140 0.01166 -0.07636 0.03606 55 2PY -0.04895 -0.00124 -0.00535 0.07135 0.05539 56 2PZ 0.00503 -0.05378 0.00275 -0.01181 0.02877 57 3S -1.01557 -2.83714 -0.62482 1.62722 0.41838 58 3PX -0.35408 0.83827 -0.29757 0.35970 0.00456 59 3PY 0.33947 -0.02068 -0.49457 -0.55469 0.54177 60 3PZ -0.22478 0.59822 -0.52589 -0.05366 0.27191 61 4XX 0.04949 -0.01752 -0.17268 0.06606 -0.18348 62 4YY 0.04132 0.02397 -0.01767 -0.05548 0.04365 63 4ZZ -0.06346 0.04917 0.17971 -0.03472 0.15582 64 4XY 0.01880 -0.16525 -0.13380 -0.12276 0.08587 65 4XZ 0.04008 -0.13680 -0.14205 -0.14294 0.00372 66 4YZ -0.00577 0.01888 -0.26000 0.08819 -0.20257 67 8 H 1S 0.18525 0.30974 -0.04720 -0.27959 0.06420 68 2S 0.21370 0.18746 -0.12484 -0.33533 0.13333 69 9 C 1S -0.04552 -0.00346 0.04140 0.01417 -0.03484 70 2S -0.66593 0.00971 0.54429 0.17053 -0.51500 71 2PX 0.08386 0.04955 0.03747 0.10130 0.16254 72 2PY 0.10227 -0.03890 0.04009 -0.00697 0.04708 73 2PZ 0.10600 -0.03088 -0.00871 0.04688 0.07798 74 3S 1.45438 0.30064 -2.27890 -0.59672 1.79442 75 3PX -0.14068 -0.14558 -0.57483 -0.61968 -0.87231 76 3PY 0.18291 0.16749 0.57146 -0.23487 -0.41586 77 3PZ -0.35709 -0.09762 0.08476 0.00887 -0.36788 78 4XX 0.00801 -0.03613 -0.01797 -0.09303 -0.01436 79 4YY -0.04894 -0.05045 -0.03116 -0.01364 -0.02537 80 4ZZ -0.01718 0.10185 0.07259 0.11433 0.03085 81 4XY -0.03024 -0.11331 0.03635 -0.37430 -0.06492 82 4XZ 0.05248 0.18969 -0.02500 0.26604 0.16460 83 4YZ 0.07856 -0.01799 0.15647 0.06803 0.06168 84 10 H 1S -0.18847 -0.07740 0.26345 0.17719 -0.09272 85 2S -0.01981 0.00190 0.25852 0.31985 0.24867 86 11 H 1S -0.16205 -0.02067 0.05964 -0.06891 -0.28615 87 2S -0.27006 -0.03470 -0.03576 -0.11874 -0.28051 88 12 C 1S -0.04552 -0.00346 -0.04140 0.01417 0.03484 89 2S -0.66593 0.00972 -0.54429 0.17054 0.51500 90 2PX 0.08386 0.04955 -0.03747 0.10130 -0.16254 91 2PY -0.10227 0.03890 0.04008 0.00697 0.04708 92 2PZ 0.10600 -0.03088 0.00871 0.04688 -0.07798 93 3S 1.45436 0.30062 2.27890 -0.59675 -1.79441 94 3PX -0.14068 -0.14559 0.57483 -0.61966 0.87232 95 3PY -0.18291 -0.16750 0.57146 0.23486 -0.41587 96 3PZ -0.35709 -0.09762 -0.08476 0.00888 0.36788 97 4XX 0.00801 -0.03613 0.01797 -0.09303 0.01436 98 4YY -0.04894 -0.05045 0.03116 -0.01364 0.02537 99 4ZZ -0.01718 0.10185 -0.07259 0.11433 -0.03085 100 4XY 0.03024 0.11330 0.03635 0.37430 -0.06493 101 4XZ 0.05248 0.18969 0.02500 0.26603 -0.16461 102 4YZ -0.07856 0.01799 0.15647 -0.06803 0.06168 103 13 H 1S -0.18847 -0.07740 -0.26346 0.17720 0.09272 104 2S -0.01981 0.00190 -0.25852 0.31984 -0.24868 105 14 H 1S -0.16205 -0.02067 -0.05964 -0.06891 0.28615 106 2S -0.27006 -0.03470 0.03576 -0.11873 0.28051 107 15 C 1S -0.02015 0.03855 0.00000 -0.01700 0.00000 108 2S -0.06902 0.35103 0.00000 -0.13349 0.00000 109 2PX 0.06000 0.03576 0.00000 -0.00616 0.00000 110 2PY 0.00000 0.00000 0.00101 0.00000 0.10629 111 2PZ 0.06420 0.11556 0.00000 -0.01974 0.00000 112 3S 0.58332 -1.60994 -0.00001 0.59264 0.00000 113 3PX 0.09336 -0.50260 0.00000 0.18487 0.00000 114 3PY 0.00000 0.00000 -0.00396 0.00000 0.19281 115 3PZ -0.33678 -0.29644 0.00000 0.17575 0.00000 116 4XX -0.09369 -0.01598 0.00000 0.00178 0.00000 117 4YY -0.03756 -0.01946 0.00000 -0.03520 0.00000 118 4ZZ 0.09411 0.01862 0.00000 0.02847 0.00000 119 4XY 0.00000 0.00000 -0.10057 0.00000 0.00839 120 4XZ -0.17114 -0.05376 0.00000 -0.02204 0.00000 121 4YZ 0.00000 0.00000 -0.11018 0.00000 -0.02052 122 16 C 1S 0.01493 -0.07386 -0.03413 0.03612 0.00997 123 2S 0.31587 -0.89527 -0.37575 0.63969 0.05975 124 2PX -0.05529 0.05667 -0.03611 0.08362 -0.01293 125 2PY -0.06367 0.04082 -0.05831 -0.06825 0.03034 126 2PZ 0.18069 0.00379 0.11745 0.13056 0.10175 127 3S -0.66527 3.49920 1.05719 -1.33358 0.40183 128 3PX 0.47472 -0.04869 0.77747 -0.01767 -0.44214 129 3PY 0.03974 0.98554 -0.20100 -0.20671 -0.20704 130 3PZ -0.66328 0.50362 -1.19334 -0.27945 -0.24413 131 4XX 0.15729 0.05462 -0.09140 -0.00368 0.04811 132 4YY 0.04663 -0.07314 0.03901 0.07477 -0.00909 133 4ZZ -0.20509 -0.03104 -0.00368 -0.05093 -0.00429 134 4XY 0.10255 0.02565 0.13493 0.04551 -0.00841 135 4XZ 0.04251 -0.04698 -0.00854 -0.03600 0.00847 136 4YZ -0.18986 0.03683 0.15723 0.04517 -0.01263 137 17 C 1S 0.01493 -0.07386 0.03412 0.03612 -0.00997 138 2S 0.31587 -0.89528 0.37574 0.63969 -0.05976 139 2PX -0.05529 0.05667 0.03611 0.08362 0.01292 140 2PY 0.06367 -0.04082 -0.05831 0.06825 0.03034 141 2PZ 0.18069 0.00379 -0.11745 0.13056 -0.10175 142 3S -0.66526 3.49921 -1.05716 -1.33359 -0.40180 143 3PX 0.47473 -0.04869 -0.77747 -0.01766 0.44214 144 3PY -0.03974 -0.98554 -0.20101 0.20671 -0.20704 145 3PZ -0.66328 0.50361 1.19335 -0.27945 0.24413 146 4XX 0.15729 0.05462 0.09140 -0.00368 -0.04811 147 4YY 0.04663 -0.07314 -0.03901 0.07477 0.00909 148 4ZZ -0.20509 -0.03104 0.00368 -0.05093 0.00429 149 4XY -0.10255 -0.02565 0.13493 -0.04551 -0.00841 150 4XZ 0.04251 -0.04698 0.00854 -0.03600 -0.00847 151 4YZ 0.18986 -0.03683 0.15723 -0.04517 -0.01262 152 18 H 1S 0.03008 0.08871 0.00000 -0.00594 0.00000 153 2S -0.08023 -0.04638 0.00000 0.01781 0.00000 154 19 H 1S -0.01722 -0.33687 -0.27308 0.18107 -0.05988 155 2S -0.20708 -0.31708 -0.45652 0.07289 -0.13308 156 20 H 1S -0.01722 -0.33687 0.27308 0.18107 0.05988 157 2S -0.20708 -0.31708 0.45651 0.07289 0.13308 158 21 H 1S -0.09690 0.25465 0.00000 -0.11765 0.00000 159 2S 0.13934 0.37916 0.00000 -0.23302 0.00000 160 22 O 1S -0.01425 0.02133 0.02090 -0.01380 -0.02310 161 2S -0.10037 0.23990 0.33504 -0.11846 -0.55689 162 2PX -0.03162 0.07249 0.06236 -0.02201 -0.10046 163 2PY 0.06431 -0.06904 0.02617 0.02020 -0.12509 164 2PZ 0.03761 -0.16217 -0.00463 0.07450 -0.06140 165 3S 0.52194 -0.97866 -1.03779 0.50166 1.26744 166 3PX 0.40187 -0.71829 -0.38900 0.27008 0.22332 167 3PY -0.13212 0.25474 -0.09270 -0.04634 0.38570 168 3PZ -0.09315 0.67014 0.00632 -0.23898 0.03460 169 4XX -0.25260 0.05696 0.10164 -0.05539 -0.08677 170 4YY 0.11512 0.16777 0.08128 -0.03106 -0.21843 171 4ZZ 0.01385 -0.02771 0.06373 -0.03771 -0.05808 172 4XY 0.00873 0.01776 0.10136 0.00412 -0.08146 173 4XZ -0.16652 -0.10476 -0.07949 0.01604 0.20962 174 4YZ -0.16975 -0.02029 0.14664 -0.03523 -0.04620 175 23 O 1S -0.01425 0.02133 -0.02090 -0.01380 0.02310 176 2S -0.10037 0.23990 -0.33504 -0.11844 0.55689 177 2PX -0.03162 0.07249 -0.06236 -0.02201 0.10046 178 2PY -0.06431 0.06904 0.02617 -0.02021 -0.12509 179 2PZ 0.03761 -0.16217 0.00463 0.07451 0.06140 180 3S 0.52193 -0.97867 1.03778 0.50163 -1.26746 181 3PX 0.40187 -0.71829 0.38899 0.27008 -0.22332 182 3PY 0.13213 -0.25474 -0.09270 0.04635 0.38570 183 3PZ -0.09315 0.67014 -0.00631 -0.23898 -0.03460 184 4XX -0.25260 0.05696 -0.10165 -0.05539 0.08678 185 4YY 0.11512 0.16777 -0.08127 -0.03106 0.21843 186 4ZZ 0.01385 -0.02770 -0.06373 -0.03771 0.05808 187 4XY -0.00873 -0.01776 0.10136 -0.00412 -0.08146 188 4XZ -0.16653 -0.10476 0.07949 0.01604 -0.20962 189 4YZ 0.16975 0.02029 0.14664 0.03523 -0.04620 126 127 128 129 130 V V V V V Eigenvalues -- 1.67748 1.69806 1.71823 1.73121 1.76150 1 1 C 1S -0.00481 0.00802 -0.01618 0.01321 0.01559 2 2S 0.06518 0.05501 -0.13959 0.10832 -0.00032 3 2PX -0.11952 0.05788 0.06735 -0.00106 0.11975 4 2PY 0.05043 0.05356 -0.08412 -0.00141 0.17666 5 2PZ -0.04277 0.12605 -0.13764 -0.02722 -0.12834 6 3S -0.00370 -0.28749 0.72629 -0.46131 -0.27795 7 3PX 0.03726 0.08680 -0.20955 -0.08990 -0.04682 8 3PY -0.51375 -0.33415 0.47172 -0.03744 -1.14690 9 3PZ 0.00276 0.08378 0.26455 -0.35324 -0.02445 10 4XX -0.17036 -0.01521 -0.11854 -0.06654 -0.11459 11 4YY 0.09358 0.02748 -0.05983 -0.03340 0.06478 12 4ZZ 0.06829 -0.00442 0.17573 0.10628 0.08833 13 4XY -0.20455 0.11170 0.07513 -0.04828 0.06624 14 4XZ -0.03555 -0.00823 0.03780 0.20368 0.08657 15 4YZ 0.08558 0.26952 -0.16707 0.08439 -0.04727 16 2 H 1S 0.06975 0.08436 -0.13645 0.09764 0.22411 17 2S 0.19197 0.15239 -0.22744 0.04659 0.48011 18 3 C 1S -0.00258 0.00100 0.00418 -0.00812 0.00349 19 2S -0.11679 0.01985 0.21966 -0.05722 0.27400 20 2PX 0.10714 0.03523 -0.08038 -0.04362 -0.00876 21 2PY -0.10516 -0.02929 0.08385 0.03631 -0.01715 22 2PZ -0.00361 0.04994 0.08735 0.00712 -0.00929 23 3S 0.36976 0.05620 -0.31985 0.17922 -0.15103 24 3PX 0.09881 0.02666 0.01171 -0.00362 0.53703 25 3PY 0.46810 0.18438 -0.25216 0.10183 0.49823 26 3PZ -0.11949 -0.17462 -0.11311 0.09848 -0.20383 27 4XX 0.17844 0.28839 0.00923 -0.08986 -0.08813 28 4YY -0.07380 -0.00783 0.07532 -0.02573 0.03751 29 4ZZ -0.07395 -0.27577 -0.09545 0.10860 0.05814 30 4XY 0.08829 0.00103 0.04837 0.03661 0.23762 31 4XZ -0.07712 0.19614 0.27117 -0.01777 -0.06559 32 4YZ 0.06149 -0.00671 -0.01296 -0.03327 -0.05027 33 4 H 1S -0.23270 -0.07149 0.08591 -0.03083 -0.34675 34 2S -0.19943 -0.07646 0.10008 -0.04791 -0.20903 35 5 C 1S -0.00258 0.00100 0.00418 0.00812 0.00349 36 2S -0.11679 0.01985 0.21966 0.05721 0.27400 37 2PX 0.10714 0.03523 -0.08038 0.04362 -0.00876 38 2PY 0.10516 0.02929 -0.08385 0.03631 0.01715 39 2PZ -0.00361 0.04994 0.08735 -0.00712 -0.00929 40 3S 0.36977 0.05620 -0.31983 -0.17921 -0.15106 41 3PX 0.09880 0.02666 0.01170 0.00362 0.53704 42 3PY -0.46809 -0.18438 0.25218 0.10183 -0.49825 43 3PZ -0.11949 -0.17462 -0.11311 -0.09847 -0.20384 44 4XX 0.17844 0.28839 0.00923 0.08986 -0.08813 45 4YY -0.07380 -0.00783 0.07532 0.02573 0.03751 46 4ZZ -0.07395 -0.27577 -0.09545 -0.10859 0.05813 47 4XY -0.08829 -0.00103 -0.04837 0.03661 -0.23762 48 4XZ -0.07712 0.19614 0.27117 0.01776 -0.06559 49 4YZ -0.06149 0.00671 0.01296 -0.03327 0.05027 50 6 H 1S -0.23270 -0.07149 0.08591 0.03083 -0.34675 51 2S -0.19942 -0.07646 0.10008 0.04791 -0.20903 52 7 C 1S -0.00481 0.00802 -0.01618 -0.01321 0.01559 53 2S 0.06518 0.05501 -0.13959 -0.10832 -0.00032 54 2PX -0.11952 0.05788 0.06735 0.00106 0.11975 55 2PY -0.05043 -0.05356 0.08412 -0.00141 -0.17666 56 2PZ -0.04277 0.12605 -0.13764 0.02722 -0.12834 57 3S -0.00371 -0.28749 0.72630 0.46130 -0.27795 58 3PX 0.03726 0.08680 -0.20955 0.08991 -0.04683 59 3PY 0.51375 0.33415 -0.47172 -0.03743 1.14691 60 3PZ 0.00276 0.08378 0.26455 0.35324 -0.02445 61 4XX -0.17036 -0.01521 -0.11854 0.06655 -0.11459 62 4YY 0.09358 0.02748 -0.05983 0.03340 0.06478 63 4ZZ 0.06829 -0.00442 0.17573 -0.10629 0.08833 64 4XY 0.20455 -0.11170 -0.07514 -0.04828 -0.06624 65 4XZ -0.03555 -0.00823 0.03780 -0.20368 0.08657 66 4YZ -0.08557 -0.26952 0.16707 0.08439 0.04727 67 8 H 1S 0.06975 0.08436 -0.13645 -0.09763 0.22411 68 2S 0.19197 0.15239 -0.22744 -0.04659 0.48011 69 9 C 1S 0.00325 -0.01159 0.00721 -0.03673 -0.01788 70 2S -0.09347 -0.30279 -0.07401 -0.42987 -0.24041 71 2PX -0.01416 -0.03058 -0.05060 0.06479 0.00990 72 2PY -0.00357 0.15734 -0.07410 -0.04625 -0.08235 73 2PZ 0.03830 0.08527 0.18696 0.02180 0.06693 74 3S 0.03712 0.25030 -0.28317 1.65895 0.47822 75 3PX -0.03401 0.01638 0.20299 -0.61701 -0.07059 76 3PY 0.08544 -0.17521 -0.17886 -0.21091 0.35665 77 3PZ -0.00742 -0.09880 -0.16813 -0.24145 -0.08685 78 4XX 0.02519 0.01802 -0.10176 0.00212 0.11507 79 4YY 0.05015 0.07788 -0.18385 0.02016 -0.12691 80 4ZZ -0.06733 -0.07981 0.29712 -0.04521 -0.01497 81 4XY -0.10055 -0.05213 0.06226 0.04600 -0.06102 82 4XZ 0.08123 0.03153 -0.07362 -0.01474 0.09042 83 4YZ -0.12415 0.23470 0.11144 -0.08020 -0.35938 84 10 H 1S 0.03972 -0.07456 -0.00410 0.00520 -0.01954 85 2S -0.02703 -0.00373 0.01440 0.09199 -0.04661 86 11 H 1S -0.03586 -0.11225 0.04946 -0.22169 -0.03141 87 2S 0.01520 0.07113 0.18756 -0.32963 -0.12665 88 12 C 1S 0.00325 -0.01159 0.00721 0.03673 -0.01788 89 2S -0.09347 -0.30279 -0.07400 0.42988 -0.24041 90 2PX -0.01416 -0.03058 -0.05060 -0.06479 0.00990 91 2PY 0.00357 -0.15734 0.07409 -0.04625 0.08235 92 2PZ 0.03830 0.08527 0.18696 -0.02180 0.06693 93 3S 0.03711 0.25029 -0.28319 -1.65894 0.47823 94 3PX -0.03401 0.01638 0.20300 0.61701 -0.07058 95 3PY -0.08544 0.17521 0.17885 -0.21092 -0.35664 96 3PZ -0.00742 -0.09880 -0.16813 0.24146 -0.08685 97 4XX 0.02519 0.01802 -0.10176 -0.00212 0.11507 98 4YY 0.05015 0.07788 -0.18385 -0.02016 -0.12691 99 4ZZ -0.06733 -0.07981 0.29712 0.04521 -0.01497 100 4XY 0.10055 0.05213 -0.06226 0.04600 0.06102 101 4XZ 0.08123 0.03153 -0.07362 0.01475 0.09041 102 4YZ 0.12415 -0.23470 -0.11144 -0.08020 0.35938 103 13 H 1S 0.03972 -0.07456 -0.00410 -0.00520 -0.01955 104 2S -0.02702 -0.00373 0.01440 -0.09199 -0.04661 105 14 H 1S -0.03586 -0.11225 0.04946 0.22169 -0.03141 106 2S 0.01520 0.07113 0.18757 0.32963 -0.12664 107 15 C 1S -0.03297 -0.00494 -0.01688 0.00000 0.00518 108 2S -0.47315 0.07169 -0.18236 0.00000 0.30537 109 2PX 0.05418 0.05681 0.07879 0.00000 0.08099 110 2PY 0.00000 0.00000 0.00000 0.12754 0.00000 111 2PZ -0.02862 -0.00456 -0.08018 0.00000 0.00150 112 3S 2.13315 -0.13349 1.23342 -0.00001 -0.80579 113 3PX 0.29096 -0.06223 0.02829 0.00000 -0.28921 114 3PY 0.00000 0.00000 0.00000 0.45252 0.00000 115 3PZ -0.56326 0.20442 -0.17536 0.00000 0.19078 116 4XX 0.01277 -0.04946 -0.12568 0.00000 -0.10209 117 4YY 0.08135 0.00013 0.23678 0.00000 0.00937 118 4ZZ -0.09668 0.03068 -0.11508 0.00000 0.05468 119 4XY 0.00000 0.00000 0.00000 -0.06830 0.00000 120 4XZ -0.11998 0.05189 0.12274 0.00000 0.11140 121 4YZ 0.00000 0.00000 0.00000 -0.20851 0.00000 122 16 C 1S 0.00305 0.00178 0.01168 0.05551 -0.00487 123 2S 0.00534 0.25951 0.07805 0.55784 0.08258 124 2PX 0.07678 0.05934 0.04931 0.01231 -0.04127 125 2PY 0.13561 -0.18973 0.10487 0.08655 -0.16643 126 2PZ 0.08480 0.05479 -0.00696 -0.01802 0.04164 127 3S 0.13961 -0.01611 -0.57560 -2.44779 -0.18143 128 3PX -0.48858 -0.02968 0.09829 0.22006 0.20578 129 3PY -0.02907 0.44596 -0.49136 0.32802 0.38073 130 3PZ -0.17839 -0.13341 -0.08405 0.16374 -0.41442 131 4XX -0.11694 0.01980 -0.06370 0.14783 0.03355 132 4YY 0.21979 -0.07692 0.10831 -0.01639 -0.13264 133 4ZZ -0.10118 0.02924 -0.04842 -0.10556 0.08351 134 4XY 0.05212 0.26700 0.18733 0.24067 0.22011 135 4XZ -0.20369 0.00755 -0.02538 0.06964 -0.08284 136 4YZ -0.04184 0.20096 -0.21015 -0.19001 0.06449 137 17 C 1S 0.00305 0.00178 0.01168 -0.05551 -0.00487 138 2S 0.00534 0.25951 0.07804 -0.55784 0.08259 139 2PX 0.07678 0.05934 0.04931 -0.01232 -0.04127 140 2PY -0.13560 0.18973 -0.10487 0.08655 0.16643 141 2PZ 0.08480 0.05479 -0.00696 0.01802 0.04163 142 3S 0.13962 -0.01611 -0.57555 2.44780 -0.18145 143 3PX -0.48858 -0.02967 0.09828 -0.22006 0.20579 144 3PY 0.02907 -0.44596 0.49137 0.32801 -0.38073 145 3PZ -0.17839 -0.13341 -0.08405 -0.16374 -0.41442 146 4XX -0.11694 0.01980 -0.06370 -0.14783 0.03355 147 4YY 0.21979 -0.07692 0.10831 0.01639 -0.13264 148 4ZZ -0.10118 0.02924 -0.04841 0.10556 0.08351 149 4XY -0.05212 -0.26700 -0.18732 0.24067 -0.22011 150 4XZ -0.20369 0.00755 -0.02538 -0.06964 -0.08284 151 4YZ 0.04184 -0.20096 0.21014 -0.19001 -0.06449 152 18 H 1S -0.16209 0.05015 -0.08951 0.00000 0.08683 153 2S -0.27437 -0.00320 -0.18654 0.00000 -0.00265 154 19 H 1S -0.01328 0.03879 0.02195 0.26963 -0.07958 155 2S -0.13263 -0.11617 0.10720 0.26318 -0.19345 156 20 H 1S -0.01328 0.03879 0.02194 -0.26963 -0.07958 157 2S -0.13263 -0.11617 0.10719 -0.26318 -0.19345 158 21 H 1S -0.05241 -0.04723 -0.01352 0.00000 -0.02840 159 2S -0.11228 -0.11436 -0.13906 0.00000 0.13479 160 22 O 1S 0.03921 -0.00867 0.00390 0.00229 -0.01910 161 2S 0.56174 -0.03629 0.18013 0.14312 -0.31402 162 2PX -0.02412 0.02151 0.01535 0.05880 -0.06390 163 2PY 0.08337 -0.00208 0.07662 0.08462 0.00312 164 2PZ -0.05710 -0.00467 0.02457 -0.10990 0.02979 165 3S -1.86782 0.20407 -0.36981 -0.43760 1.03091 166 3PX 0.10828 -0.01333 0.32918 -0.52394 0.19434 167 3PY -0.61841 0.13607 -0.36116 -0.03189 0.25778 168 3PZ 0.05588 -0.01052 -0.26927 0.41673 -0.04123 169 4XX 0.25211 0.03235 0.02154 0.21903 -0.03015 170 4YY 0.24348 -0.01869 -0.01241 -0.27517 -0.14009 171 4ZZ -0.09363 -0.06147 0.09343 0.11059 -0.03618 172 4XY 0.01124 -0.00872 -0.06476 -0.06884 -0.01455 173 4XZ -0.07398 0.07576 -0.04385 -0.09109 0.13903 174 4YZ 0.12862 -0.02778 0.10144 0.19613 0.00377 175 23 O 1S 0.03921 -0.00867 0.00390 -0.00229 -0.01910 176 2S 0.56174 -0.03629 0.18013 -0.14313 -0.31401 177 2PX -0.02412 0.02151 0.01535 -0.05880 -0.06390 178 2PY -0.08337 0.00208 -0.07661 0.08462 -0.00312 179 2PZ -0.05710 -0.00467 0.02457 0.10990 0.02978 180 3S -1.86781 0.20407 -0.36979 0.43761 1.03090 181 3PX 0.10829 -0.01333 0.32920 0.52394 0.19433 182 3PY 0.61841 -0.13607 0.36116 -0.03190 -0.25778 183 3PZ 0.05588 -0.01052 -0.26928 -0.41672 -0.04123 184 4XX 0.25211 0.03235 0.02154 -0.21903 -0.03015 185 4YY 0.24348 -0.01869 -0.01241 0.27517 -0.14009 186 4ZZ -0.09363 -0.06147 0.09343 -0.11059 -0.03618 187 4XY -0.01124 0.00872 0.06476 -0.06884 0.01455 188 4XZ -0.07398 0.07576 -0.04385 0.09109 0.13903 189 4YZ -0.12861 0.02778 -0.10143 0.19613 -0.00377 131 132 133 134 135 V V V V V Eigenvalues -- 1.77609 1.79277 1.82335 1.82693 1.86583 1 1 C 1S -0.02138 0.01593 -0.02555 0.01195 -0.01786 2 2S -0.13554 -0.01563 -0.09103 0.15583 -0.23987 3 2PX 0.12826 0.17146 0.22099 -0.06518 0.02403 4 2PY -0.06503 0.01653 -0.05076 -0.13971 0.00259 5 2PZ 0.09378 0.09357 -0.06210 0.06728 -0.09199 6 3S 0.80493 -0.46795 0.63633 -1.13328 0.84147 7 3PX -0.25852 -0.50714 -0.34928 -0.03751 -0.23599 8 3PY 0.21954 0.30717 -0.19136 1.30102 -0.19305 9 3PZ -0.06257 -0.05029 0.17980 0.57858 0.07638 10 4XX 0.03285 0.21325 -0.03437 -0.04781 -0.12539 11 4YY -0.00511 0.01927 0.06025 -0.11153 0.01399 12 4ZZ -0.03142 -0.20418 -0.03676 0.16803 0.12012 13 4XY 0.07864 0.26147 0.11310 0.25634 0.05747 14 4XZ 0.16587 -0.07228 0.16490 0.07799 -0.02340 15 4YZ 0.10533 0.03493 -0.02711 -0.18976 0.02064 16 2 H 1S -0.11740 -0.05202 -0.06897 -0.09463 -0.05625 17 2S -0.15534 -0.07762 0.02636 -0.41138 -0.05132 18 3 C 1S 0.00272 0.00843 0.00568 -0.05235 -0.00898 19 2S 0.09826 0.29748 0.21904 -0.53046 0.02940 20 2PX -0.03177 -0.05852 -0.04250 0.02024 -0.03154 21 2PY 0.02682 -0.05401 0.02633 -0.13109 0.03636 22 2PZ -0.04288 0.03038 0.01403 0.01221 0.06458 23 3S -0.15797 -0.48925 -0.12074 4.21821 -0.01122 24 3PX 0.13901 0.06896 0.32284 -2.17611 0.10539 25 3PY -0.07191 0.26788 0.15747 -2.19937 -0.00469 26 3PZ 0.06757 0.05646 -0.16200 0.92664 -0.13049 27 4XX -0.21966 -0.01234 -0.08820 -0.08160 -0.07911 28 4YY 0.01808 0.04381 0.08735 0.08870 0.09381 29 4ZZ 0.21233 -0.02736 -0.00021 0.04370 -0.08248 30 4XY 0.08321 -0.04908 0.18353 0.02670 0.05658 31 4XZ -0.08823 -0.01276 0.15856 0.29427 0.09033 32 4YZ -0.09335 0.05615 -0.14610 0.00626 0.07545 33 4 H 1S -0.05052 0.05820 -0.16847 0.42183 0.00850 34 2S 0.03118 0.00369 -0.10195 0.82398 -0.07551 35 5 C 1S 0.00273 -0.00843 0.00568 0.05235 -0.00898 36 2S 0.09826 -0.29748 0.21904 0.53045 0.02940 37 2PX -0.03177 0.05852 -0.04250 -0.02024 -0.03154 38 2PY -0.02682 -0.05401 -0.02633 -0.13108 -0.03636 39 2PZ -0.04288 -0.03038 0.01403 -0.01221 0.06458 40 3S -0.15797 0.48925 -0.12073 -4.21821 -0.01122 41 3PX 0.13901 -0.06896 0.32283 2.17611 0.10539 42 3PY 0.07191 0.26788 -0.15747 -2.19937 0.00469 43 3PZ 0.06757 -0.05646 -0.16200 -0.92664 -0.13049 44 4XX -0.21966 0.01234 -0.08820 0.08160 -0.07911 45 4YY 0.01808 -0.04381 0.08735 -0.08870 0.09381 46 4ZZ 0.21233 0.02736 -0.00021 -0.04370 -0.08248 47 4XY -0.08321 -0.04908 -0.18353 0.02671 -0.05658 48 4XZ -0.08823 0.01276 0.15856 -0.29427 0.09033 49 4YZ 0.09335 0.05615 0.14610 0.00626 -0.07545 50 6 H 1S -0.05052 -0.05820 -0.16847 -0.42183 0.00850 51 2S 0.03118 -0.00369 -0.10194 -0.82398 -0.07551 52 7 C 1S -0.02138 -0.01593 -0.02555 -0.01195 -0.01786 53 2S -0.13554 0.01563 -0.09103 -0.15583 -0.23987 54 2PX 0.12826 -0.17146 0.22099 0.06518 0.02403 55 2PY 0.06503 0.01653 0.05076 -0.13971 -0.00259 56 2PZ 0.09378 -0.09357 -0.06210 -0.06728 -0.09199 57 3S 0.80493 0.46795 0.63633 1.13328 0.84148 58 3PX -0.25853 0.50714 -0.34928 0.03751 -0.23598 59 3PY -0.21954 0.30717 0.19136 1.30101 0.19306 60 3PZ -0.06257 0.05029 0.17980 -0.57857 0.07638 61 4XX 0.03285 -0.21325 -0.03437 0.04781 -0.12540 62 4YY -0.00511 -0.01927 0.06024 0.11153 0.01398 63 4ZZ -0.03142 0.20418 -0.03675 -0.16803 0.12012 64 4XY -0.07864 0.26146 -0.11310 0.25634 -0.05746 65 4XZ 0.16587 0.07228 0.16490 -0.07799 -0.02340 66 4YZ -0.10533 0.03493 0.02711 -0.18976 -0.02064 67 8 H 1S -0.11739 0.05202 -0.06897 0.09463 -0.05624 68 2S -0.15534 0.07762 0.02636 0.41138 -0.05132 69 9 C 1S 0.01958 -0.01961 0.00552 0.09352 0.00043 70 2S 0.25760 0.03954 -0.01787 0.90093 -0.04475 71 2PX -0.01353 -0.05593 -0.05260 0.03757 -0.02961 72 2PY 0.07521 0.01985 0.00041 0.03870 -0.06797 73 2PZ -0.09948 -0.10493 0.01361 -0.03659 0.11602 74 3S -0.63022 0.39607 -0.22651 -3.01125 -0.18008 75 3PX 0.14298 0.85074 0.22861 -0.44800 0.07398 76 3PY -0.23133 -0.12564 -0.03885 0.55052 -0.01213 77 3PZ 0.22397 0.10239 0.13486 0.16225 -0.03872 78 4XX -0.11527 0.04073 -0.00862 -0.12348 -0.00150 79 4YY 0.23472 0.01417 0.07068 -0.05514 -0.14091 80 4ZZ -0.13382 -0.07693 -0.06244 0.22778 0.15440 81 4XY -0.00179 -0.06268 0.00831 0.02711 0.03532 82 4XZ 0.04808 0.01757 0.02574 -0.01098 -0.09937 83 4YZ 0.09452 0.04786 -0.04703 0.05634 0.02975 84 10 H 1S 0.06472 -0.21947 -0.00575 0.35260 0.00632 85 2S -0.00793 -0.21561 -0.10154 0.31470 0.02041 86 11 H 1S 0.12196 0.09943 0.07684 0.23643 -0.02011 87 2S 0.12188 0.19558 0.02545 0.02229 0.03852 88 12 C 1S 0.01958 0.01961 0.00552 -0.09352 0.00043 89 2S 0.25760 -0.03954 -0.01787 -0.90093 -0.04475 90 2PX -0.01353 0.05593 -0.05260 -0.03757 -0.02961 91 2PY -0.07521 0.01985 -0.00041 0.03870 0.06797 92 2PZ -0.09948 0.10493 0.01361 0.03659 0.11603 93 3S -0.63022 -0.39607 -0.22653 3.01124 -0.18007 94 3PX 0.14298 -0.85074 0.22861 0.44800 0.07397 95 3PY 0.23133 -0.12564 0.03884 0.55052 0.01213 96 3PZ 0.22397 -0.10239 0.13486 -0.16224 -0.03872 97 4XX -0.11527 -0.04073 -0.00862 0.12348 -0.00150 98 4YY 0.23472 -0.01417 0.07068 0.05514 -0.14091 99 4ZZ -0.13382 0.07693 -0.06244 -0.22778 0.15440 100 4XY 0.00179 -0.06268 -0.00831 0.02711 -0.03532 101 4XZ 0.04808 -0.01757 0.02574 0.01098 -0.09937 102 4YZ -0.09452 0.04786 0.04703 0.05633 -0.02975 103 13 H 1S 0.06472 0.21947 -0.00574 -0.35260 0.00632 104 2S -0.00793 0.21561 -0.10154 -0.31470 0.02042 105 14 H 1S 0.12196 -0.09943 0.07684 -0.23643 -0.02011 106 2S 0.12188 -0.19558 0.02545 -0.02229 0.03852 107 15 C 1S -0.05090 0.00000 -0.02602 0.00000 -0.03540 108 2S -0.60964 0.00000 -0.40508 0.00000 -0.37142 109 2PX 0.08425 0.00000 -0.12988 0.00000 -0.03699 110 2PY 0.00000 -0.04967 0.00000 0.00624 0.00000 111 2PZ -0.11556 0.00000 0.03421 0.00000 -0.02363 112 3S 2.94001 0.00000 0.92091 0.00000 1.32575 113 3PX 0.25748 0.00000 0.77092 0.00000 0.49742 114 3PY 0.00000 -0.06110 0.00000 0.00126 0.00000 115 3PZ -0.64068 0.00000 0.08321 0.00000 -0.24530 116 4XX -0.04455 0.00000 0.24005 0.00000 0.18912 117 4YY 0.27117 0.00000 -0.31361 0.00000 -0.11947 118 4ZZ -0.19181 0.00000 0.09253 0.00000 -0.04080 119 4XY 0.00000 0.06844 0.00000 0.07673 0.00000 120 4XZ 0.05891 0.00000 -0.21837 0.00000 -0.18302 121 4YZ 0.00000 0.09824 0.00000 0.08060 0.00000 122 16 C 1S 0.00199 0.03085 0.01878 0.01677 0.00091 123 2S -0.15369 0.19929 -0.00410 0.20602 0.38238 124 2PX -0.12451 -0.14324 -0.24305 0.02854 0.05020 125 2PY -0.04938 0.02266 0.07546 0.00120 -0.24038 126 2PZ -0.09731 -0.06528 0.06796 -0.08281 0.04677 127 3S -0.22868 -1.33798 -0.09301 -0.04411 -0.39026 128 3PX 0.12747 1.34472 0.18037 -0.26276 -0.35572 129 3PY -0.27237 0.03315 0.03068 0.16006 0.34278 130 3PZ 0.07984 0.32728 -0.18927 0.97429 -0.26890 131 4XX 0.14584 0.02291 -0.11553 0.00944 0.24329 132 4YY -0.22896 -0.03604 0.27335 -0.00619 -0.30244 133 4ZZ 0.08591 0.02664 -0.13216 0.02489 -0.01938 134 4XY 0.16246 -0.06387 -0.09472 0.06537 -0.25922 135 4XZ 0.03190 0.33717 0.22058 0.05189 -0.13822 136 4YZ -0.07222 -0.05762 0.14709 -0.00614 0.14098 137 17 C 1S 0.00199 -0.03085 0.01878 -0.01677 0.00091 138 2S -0.15369 -0.19929 -0.00409 -0.20602 0.38238 139 2PX -0.12452 0.14324 -0.24305 -0.02854 0.05020 140 2PY 0.04938 0.02266 -0.07546 0.00120 0.24038 141 2PZ -0.09731 0.06528 0.06795 0.08281 0.04677 142 3S -0.22868 1.33798 -0.09302 0.04411 -0.39025 143 3PX 0.12748 -1.34472 0.18037 0.26276 -0.35573 144 3PY 0.27237 0.03315 -0.03068 0.16006 -0.34279 145 3PZ 0.07984 -0.32728 -0.18926 -0.97429 -0.26891 146 4XX 0.14584 -0.02291 -0.11553 -0.00944 0.24329 147 4YY -0.22896 0.03604 0.27335 0.00620 -0.30244 148 4ZZ 0.08591 -0.02664 -0.13216 -0.02489 -0.01938 149 4XY -0.16246 -0.06387 0.09472 0.06537 0.25922 150 4XZ 0.03190 -0.33717 0.22058 -0.05189 -0.13823 151 4YZ 0.07222 -0.05762 -0.14709 -0.00614 -0.14098 152 18 H 1S -0.30958 0.00000 -0.03709 0.00000 -0.13420 153 2S -0.36729 0.00000 0.20515 0.00000 0.02067 154 19 H 1S 0.00773 0.17779 0.08567 0.15974 0.05394 155 2S 0.06499 0.27342 -0.10325 0.36554 -0.12372 156 20 H 1S 0.00773 -0.17779 0.08567 -0.15974 0.05393 157 2S 0.06499 -0.27343 -0.10325 -0.36554 -0.12372 158 21 H 1S -0.05270 0.00000 -0.23175 0.00000 -0.10087 159 2S -0.21208 0.00000 -0.15115 0.00000 -0.09645 160 22 O 1S 0.03731 0.03482 0.00349 -0.00842 0.03705 161 2S 0.47515 0.31157 0.30012 -0.11148 0.19099 162 2PX -0.08773 -0.11121 0.16200 -0.02894 -0.14252 163 2PY 0.07476 -0.00567 0.01534 0.05654 -0.05988 164 2PZ 0.03502 -0.05714 -0.01027 0.02628 0.05798 165 3S -1.60609 -1.36599 -0.66911 0.49752 -1.01540 166 3PX 0.46464 -0.15190 -0.33643 0.21569 0.05850 167 3PY -0.71013 -0.17312 -0.09647 -0.08721 -0.17289 168 3PZ -0.31837 0.35598 -0.04215 -0.00329 -0.02556 169 4XX 0.13517 0.30438 0.02071 -0.02782 0.20520 170 4YY 0.14631 0.14227 0.16994 -0.05045 0.13576 171 4ZZ 0.05820 -0.18572 -0.02554 -0.00809 -0.14312 172 4XY 0.03277 0.12429 0.00680 -0.04062 0.16554 173 4XZ -0.10644 0.03559 0.05423 -0.08891 -0.11487 174 4YZ 0.13506 0.17979 -0.07290 -0.01396 -0.02416 175 23 O 1S 0.03731 -0.03482 0.00349 0.00842 0.03705 176 2S 0.47515 -0.31157 0.30012 0.11148 0.19098 177 2PX -0.08773 0.11121 0.16200 0.02894 -0.14252 178 2PY -0.07476 -0.00568 -0.01534 0.05654 0.05988 179 2PZ 0.03502 0.05714 -0.01027 -0.02628 0.05798 180 3S -1.60609 1.36600 -0.66911 -0.49752 -1.01538 181 3PX 0.46464 0.15190 -0.33643 -0.21570 0.05850 182 3PY 0.71013 -0.17312 0.09647 -0.08721 0.17289 183 3PZ -0.31837 -0.35598 -0.04215 0.00329 -0.02557 184 4XX 0.13517 -0.30438 0.02071 0.02782 0.20520 185 4YY 0.14631 -0.14227 0.16994 0.05045 0.13575 186 4ZZ 0.05820 0.18572 -0.02554 0.00809 -0.14312 187 4XY -0.03277 0.12429 -0.00680 -0.04062 -0.16554 188 4XZ -0.10644 -0.03559 0.05422 0.08891 -0.11487 189 4YZ -0.13506 0.17979 0.07290 -0.01396 0.02416 136 137 138 139 140 V V V V V Eigenvalues -- 1.89716 1.92389 1.93223 1.96652 1.99089 1 1 C 1S 0.00296 0.01240 0.01653 0.03863 0.04047 2 2S 0.09569 0.13820 -0.30472 0.52218 0.66614 3 2PX 0.02345 -0.09950 0.05032 -0.03633 -0.07990 4 2PY -0.05255 -0.04587 0.10046 -0.08113 -0.11003 5 2PZ 0.13685 -0.17912 0.08542 -0.03707 -0.02424 6 3S -0.40068 -0.40196 0.22291 -1.67646 -2.00003 7 3PX 0.09050 -0.01252 -0.10958 -0.13720 0.05657 8 3PY 0.48462 0.82760 -0.24342 0.11871 -0.15772 9 3PZ -0.55278 -0.03333 -0.04018 0.12130 -0.22959 10 4XX 0.06443 -0.19574 0.24499 0.11571 0.17210 11 4YY -0.01407 0.09018 -0.02477 -0.20118 -0.41671 12 4ZZ -0.05012 0.12460 -0.15395 0.05032 0.16147 13 4XY -0.09341 -0.09815 -0.03359 0.03873 0.02818 14 4XZ 0.36899 -0.01352 0.07877 -0.11691 -0.02023 15 4YZ 0.15320 -0.17172 -0.06013 -0.00069 0.00606 16 2 H 1S -0.05340 -0.21913 0.06996 0.30192 0.54532 17 2S -0.12947 -0.19868 -0.00328 0.04308 0.09902 18 3 C 1S -0.01055 -0.00195 -0.00563 -0.00058 -0.00046 19 2S -0.22174 0.11129 -0.14280 -0.03848 -0.00078 20 2PX -0.01175 -0.08968 0.05238 0.02672 0.01094 21 2PY 0.06011 0.04649 -0.01282 -0.08220 -0.10432 22 2PZ -0.02639 0.02390 -0.05354 -0.01271 -0.01967 23 3S 1.04852 0.36208 0.14534 0.41043 0.05901 24 3PX -0.26625 0.06453 -0.08791 -0.49559 -0.30458 25 3PY -0.60425 -0.28732 0.05323 0.23796 0.33773 26 3PZ 0.33212 0.12045 0.06392 0.23398 0.27277 27 4XX -0.04100 -0.13286 0.14212 -0.00586 -0.12842 28 4YY -0.03801 -0.00496 -0.02568 0.01650 0.01054 29 4ZZ 0.09554 0.13791 -0.11248 -0.00396 0.11097 30 4XY 0.11045 -0.00219 -0.08333 -0.09574 -0.12860 31 4XZ 0.02662 -0.12980 -0.06018 0.00586 -0.02439 32 4YZ 0.02605 -0.09288 -0.08323 0.03124 0.04110 33 4 H 1S 0.01611 -0.01219 -0.03644 0.07743 0.11722 34 2S 0.14030 0.03173 0.02743 0.05889 -0.00257 35 5 C 1S 0.01055 0.00195 -0.00563 0.00058 0.00046 36 2S 0.22174 -0.11129 -0.14279 0.03848 0.00079 37 2PX 0.01175 0.08968 0.05237 -0.02672 -0.01094 38 2PY 0.06011 0.04649 0.01282 -0.08220 -0.10431 39 2PZ 0.02639 -0.02390 -0.05354 0.01271 0.01967 40 3S -1.04851 -0.36208 0.14533 -0.41043 -0.05901 41 3PX 0.26625 -0.06453 -0.08790 0.49559 0.30458 42 3PY -0.60425 -0.28732 -0.05323 0.23796 0.33773 43 3PZ -0.33212 -0.12045 0.06392 -0.23398 -0.27277 44 4XX 0.04100 0.13286 0.14211 0.00586 0.12842 45 4YY 0.03801 0.00496 -0.02568 -0.01650 -0.01055 46 4ZZ -0.09555 -0.13791 -0.11248 0.00397 -0.11097 47 4XY 0.11045 -0.00219 0.08333 -0.09573 -0.12859 48 4XZ -0.02662 0.12980 -0.06018 -0.00586 0.02439 49 4YZ 0.02605 -0.09287 0.08323 0.03124 0.04110 50 6 H 1S -0.01611 0.01220 -0.03644 -0.07742 -0.11722 51 2S -0.14030 -0.03173 0.02743 -0.05889 0.00256 52 7 C 1S -0.00296 -0.01240 0.01653 -0.03863 -0.04047 53 2S -0.09568 -0.13820 -0.30472 -0.52219 -0.66615 54 2PX -0.02345 0.09950 0.05032 0.03633 0.07990 55 2PY -0.05255 -0.04587 -0.10046 -0.08113 -0.11003 56 2PZ -0.13685 0.17912 0.08542 0.03707 0.02424 57 3S 0.40067 0.40196 0.22293 1.67647 2.00003 58 3PX -0.09050 0.01252 -0.10958 0.13720 -0.05657 59 3PY 0.48462 0.82760 0.24341 0.11872 -0.15771 60 3PZ 0.55278 0.03333 -0.04018 -0.12130 0.22958 61 4XX -0.06443 0.19574 0.24499 -0.11571 -0.17210 62 4YY 0.01407 -0.09018 -0.02476 0.20118 0.41671 63 4ZZ 0.05011 -0.12460 -0.15395 -0.05032 -0.16146 64 4XY -0.09341 -0.09815 0.03359 0.03873 0.02818 65 4XZ -0.36899 0.01352 0.07877 0.11691 0.02023 66 4YZ 0.15320 -0.17172 0.06013 -0.00070 0.00606 67 8 H 1S 0.05340 0.21913 0.06996 -0.30192 -0.54532 68 2S 0.12947 0.19868 -0.00328 -0.04308 -0.09902 69 9 C 1S -0.01410 -0.01786 -0.01563 -0.01915 -0.02565 70 2S 0.15565 -0.42385 0.45277 -0.18374 -0.25139 71 2PX 0.09497 0.03226 -0.01906 -0.01119 0.01766 72 2PY -0.00546 -0.03598 -0.22047 -0.05802 -0.09171 73 2PZ -0.11860 0.06728 -0.05909 -0.03030 -0.00476 74 3S 0.32985 1.54917 -0.24275 0.90244 1.14900 75 3PX -1.03467 -0.36499 0.01269 0.15661 -0.17951 76 3PY 0.08803 -0.52909 0.39755 0.08695 0.33871 77 3PZ -0.04946 -0.47968 0.25511 -0.11841 -0.27824 78 4XX 0.11864 -0.19597 0.37810 -0.00524 0.04799 79 4YY 0.04481 0.00103 -0.41998 0.01536 0.01181 80 4ZZ -0.18653 0.20882 0.02188 -0.01873 -0.08650 81 4XY 0.21013 -0.04013 -0.03830 -0.10342 -0.02348 82 4XZ -0.11707 -0.02941 -0.00107 0.07242 0.05017 83 4YZ -0.03385 -0.04444 -0.04526 -0.12221 -0.26839 84 10 H 1S 0.13559 0.09627 -0.15152 -0.07980 -0.03893 85 2S 0.30649 0.07212 -0.00530 -0.15312 -0.08882 86 11 H 1S -0.26850 -0.04877 -0.21032 0.00536 -0.09552 87 2S -0.29891 -0.16763 0.02984 -0.11625 -0.17809 88 12 C 1S 0.01410 0.01786 -0.01563 0.01915 0.02565 89 2S -0.15565 0.42386 0.45277 0.18374 0.25139 90 2PX -0.09497 -0.03226 -0.01906 0.01119 -0.01766 91 2PY -0.00546 -0.03597 0.22047 -0.05802 -0.09171 92 2PZ 0.11860 -0.06728 -0.05909 0.03030 0.00476 93 3S -0.32985 -1.54917 -0.24274 -0.90244 -1.14900 94 3PX 1.03467 0.36499 0.01268 -0.15662 0.17952 95 3PY 0.08803 -0.52910 -0.39754 0.08695 0.33871 96 3PZ 0.04946 0.47968 0.25510 0.11841 0.27824 97 4XX -0.11864 0.19598 0.37809 0.00524 -0.04799 98 4YY -0.04481 -0.00104 -0.41998 -0.01536 -0.01181 99 4ZZ 0.18653 -0.20882 0.02188 0.01873 0.08650 100 4XY 0.21013 -0.04013 0.03830 -0.10342 -0.02348 101 4XZ 0.11707 0.02941 -0.00107 -0.07242 -0.05017 102 4YZ -0.03385 -0.04444 0.04526 -0.12221 -0.26839 103 13 H 1S -0.13559 -0.09628 -0.15152 0.07980 0.03894 104 2S -0.30649 -0.07212 -0.00530 0.15312 0.08881 105 14 H 1S 0.26850 0.04877 -0.21032 -0.00536 0.09552 106 2S 0.29891 0.16763 0.02984 0.11625 0.17809 107 15 C 1S 0.00000 0.00000 -0.02603 0.00000 0.00000 108 2S 0.00000 0.00000 -0.39803 0.00000 0.00000 109 2PX 0.00000 0.00000 -0.04346 0.00000 0.00000 110 2PY -0.06909 -0.12119 0.00000 -0.31930 0.09273 111 2PZ 0.00000 0.00000 -0.04293 0.00000 0.00000 112 3S 0.00000 0.00000 1.40599 0.00001 0.00000 113 3PX 0.00000 0.00000 0.19738 0.00000 0.00000 114 3PY 0.03995 0.02049 0.00000 0.15461 -0.19564 115 3PZ 0.00000 0.00000 -0.46785 0.00000 0.00000 116 4XX 0.00000 0.00000 0.08914 0.00000 0.00000 117 4YY 0.00000 0.00000 0.11939 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.18226 0.00000 0.00000 119 4XY 0.14736 0.08284 0.00000 0.45330 -0.29001 120 4XZ 0.00000 0.00000 -0.02949 0.00000 0.00000 121 4YZ -0.08615 -0.08591 0.00000 -0.38438 0.23670 122 16 C 1S 0.02503 0.03590 0.00725 -0.01952 0.02787 123 2S 0.10249 0.86781 0.02623 0.06793 0.25994 124 2PX -0.13840 0.09273 -0.05275 -0.01459 0.03424 125 2PY -0.06481 -0.02366 -0.00862 -0.03373 -0.07372 126 2PZ -0.03565 0.12643 -0.03217 0.12419 0.02261 127 3S -0.16838 -2.17231 -0.28026 0.48430 -1.06717 128 3PX 0.02644 0.79952 0.08422 -0.06810 0.40291 129 3PY -0.28336 -0.07176 -0.06363 0.46799 0.70957 130 3PZ 0.35274 -0.25322 0.15008 -0.54433 -0.17530 131 4XX 0.01374 -0.00756 0.04579 -0.10876 -0.03454 132 4YY 0.00762 0.06315 -0.02925 0.07127 -0.04897 133 4ZZ 0.00750 -0.13718 -0.02069 0.02819 0.05262 134 4XY -0.10676 -0.19539 0.11680 0.03685 0.07103 135 4XZ 0.19853 0.04154 0.13686 0.02031 -0.02920 136 4YZ 0.15148 -0.08382 0.10991 0.09924 0.14842 137 17 C 1S -0.02503 -0.03590 0.00725 0.01952 -0.02787 138 2S -0.10249 -0.86782 0.02624 -0.06793 -0.25995 139 2PX 0.13840 -0.09273 -0.05274 0.01459 -0.03424 140 2PY -0.06481 -0.02366 0.00862 -0.03373 -0.07372 141 2PZ 0.03565 -0.12643 -0.03217 -0.12418 -0.02261 142 3S 0.16838 2.17231 -0.28027 -0.48430 1.06717 143 3PX -0.02644 -0.79952 0.08422 0.06809 -0.40291 144 3PY -0.28336 -0.07176 0.06364 0.46798 0.70958 145 3PZ -0.35274 0.25323 0.15008 0.54433 0.17530 146 4XX -0.01374 0.00756 0.04579 0.10876 0.03454 147 4YY -0.00762 -0.06315 -0.02925 -0.07127 0.04897 148 4ZZ -0.00750 0.13718 -0.02069 -0.02818 -0.05262 149 4XY -0.10676 -0.19539 -0.11680 0.03685 0.07103 150 4XZ -0.19853 -0.04154 0.13686 -0.02031 0.02920 151 4YZ 0.15149 -0.08382 -0.10991 0.09925 0.14842 152 18 H 1S 0.00000 0.00000 -0.21556 0.00000 0.00000 153 2S 0.00000 0.00000 -0.14152 0.00000 0.00000 154 19 H 1S 0.19744 0.25231 0.12304 -0.19339 0.08225 155 2S 0.12618 0.20980 0.09312 -0.31175 -0.11284 156 20 H 1S -0.19744 -0.25230 0.12304 0.19339 -0.08224 157 2S -0.12618 -0.20980 0.09313 0.31175 0.11284 158 21 H 1S 0.00000 0.00000 0.06541 0.00000 0.00000 159 2S 0.00000 0.00000 -0.02631 0.00000 0.00000 160 22 O 1S -0.00005 0.02238 0.00780 -0.01879 0.02679 161 2S -0.12212 0.39579 0.25934 0.18301 0.07207 162 2PX -0.09352 -0.00157 0.02026 -0.15857 0.09740 163 2PY -0.05894 -0.03330 0.01459 0.23831 -0.16051 164 2PZ 0.02254 -0.04971 -0.00479 0.18433 -0.06456 165 3S 0.19027 -1.43625 -0.76458 -0.01116 -0.64332 166 3PX 0.13839 -0.38702 0.15046 0.23601 -0.26122 167 3PY 0.17015 -0.03660 -0.29062 -0.29577 0.03744 168 3PZ 0.03438 0.28085 -0.13208 -0.35098 0.11297 169 4XX -0.12779 0.05574 -0.08344 0.06514 -0.05285 170 4YY 0.11822 0.30513 0.11141 -0.18142 0.25534 171 4ZZ -0.00871 -0.11153 0.07586 0.13861 -0.08253 172 4XY 0.09230 0.21976 0.08707 0.12803 0.02214 173 4XZ 0.03389 0.05506 -0.12848 -0.00515 -0.04826 174 4YZ -0.22134 -0.06057 0.07784 -0.11229 0.03022 175 23 O 1S 0.00005 -0.02238 0.00780 0.01879 -0.02679 176 2S 0.12212 -0.39578 0.25935 -0.18300 -0.07208 177 2PX 0.09352 0.00157 0.02026 0.15857 -0.09740 178 2PY -0.05894 -0.03330 -0.01459 0.23831 -0.16051 179 2PZ -0.02254 0.04971 -0.00479 -0.18433 0.06457 180 3S -0.19027 1.43625 -0.76459 0.01114 0.64333 181 3PX -0.13839 0.38702 0.15046 -0.23601 0.26122 182 3PY 0.17014 -0.03660 0.29061 -0.29577 0.03744 183 3PZ -0.03437 -0.28086 -0.13208 0.35098 -0.11298 184 4XX 0.12779 -0.05574 -0.08344 -0.06513 0.05285 185 4YY -0.11822 -0.30512 0.11141 0.18143 -0.25534 186 4ZZ 0.00871 0.11153 0.07586 -0.13860 0.08253 187 4XY 0.09230 0.21976 -0.08707 0.12802 0.02214 188 4XZ -0.03389 -0.05506 -0.12848 0.00515 0.04826 189 4YZ -0.22134 -0.06057 -0.07784 -0.11229 0.03022 141 142 143 144 145 V V V V V Eigenvalues -- 2.00906 2.02538 2.04852 2.05060 2.07266 1 1 C 1S 0.02110 0.01032 -0.01889 -0.02401 0.02172 2 2S -0.58268 -0.18684 0.20004 -0.01376 -0.17697 3 2PX -0.04993 0.02210 -0.00580 -0.31394 0.07006 4 2PY 0.20061 0.03403 -0.09493 -0.06456 0.06305 5 2PZ -0.01196 0.06025 -0.00747 0.24097 -0.09346 6 3S 0.67339 0.16008 0.06645 0.06663 -0.24185 7 3PX 0.00087 0.12438 0.34669 0.48862 -0.00380 8 3PY -0.79404 0.10760 0.32728 0.76080 -0.05025 9 3PZ 0.12045 -0.30948 0.01503 -0.41758 0.45125 10 4XX 0.01960 -0.04148 -0.12839 0.07145 0.10012 11 4YY -0.08696 -0.11599 0.08169 0.00342 -0.01952 12 4ZZ 0.17910 0.18286 -0.02126 -0.11355 -0.02350 13 4XY 0.01135 -0.17070 -0.16439 -0.14651 -0.08137 14 4XZ 0.00176 0.22334 0.12238 -0.09995 -0.01759 15 4YZ 0.05469 0.08589 0.04886 0.18645 -0.17182 16 2 H 1S 0.18458 0.03959 -0.15462 -0.18214 0.06540 17 2S 0.19420 -0.07009 -0.16915 -0.24682 -0.01369 18 3 C 1S 0.01511 0.01757 0.01800 -0.02827 -0.00107 19 2S -0.02632 0.25383 0.41945 -0.96869 -0.05169 20 2PX -0.05464 -0.08328 -0.06118 0.26832 0.03719 21 2PY -0.08018 -0.11855 -0.16733 -0.00338 -0.03106 22 2PZ 0.02602 0.04658 0.01444 -0.14354 -0.03887 23 3S -0.24641 -0.36322 -0.43559 3.85692 0.25989 24 3PX 0.06567 0.20640 0.23440 -1.59704 -0.09627 25 3PY 0.14474 0.13303 0.15372 -2.45638 0.16531 26 3PZ -0.02770 -0.06906 -0.12248 0.85741 -0.02303 27 4XX -0.02340 0.01996 0.15888 -0.03338 0.20461 28 4YY -0.05658 -0.18255 -0.31668 -0.01162 -0.04643 29 4ZZ 0.13973 0.22401 0.22381 0.13826 -0.13350 30 4XY -0.33946 -0.10524 0.11358 0.02126 0.02493 31 4XZ 0.05303 0.02574 0.09608 -0.14484 0.00398 32 4YZ 0.20191 0.03770 -0.08434 0.03520 -0.06189 33 4 H 1S 0.29483 0.10031 -0.06596 0.20129 -0.10975 34 2S -0.10463 -0.11239 -0.06304 0.75850 0.00280 35 5 C 1S 0.01511 0.01757 0.01800 0.02827 -0.00107 36 2S -0.02632 0.25383 0.41949 0.96868 -0.05167 37 2PX -0.05464 -0.08328 -0.06119 -0.26832 0.03718 38 2PY 0.08018 0.11856 0.16733 -0.00338 0.03106 39 2PZ 0.02602 0.04658 0.01444 0.14354 -0.03887 40 3S -0.24639 -0.36323 -0.43575 -3.85691 0.25983 41 3PX 0.06566 0.20640 0.23446 1.59703 -0.09624 42 3PY -0.14474 -0.13304 -0.15382 -2.45637 -0.16534 43 3PZ -0.02769 -0.06906 -0.12252 -0.85740 -0.02304 44 4XX -0.02340 0.01996 0.15888 0.03337 0.20460 45 4YY -0.05658 -0.18255 -0.31668 0.01164 -0.04643 46 4ZZ 0.13973 0.22401 0.22380 -0.13827 -0.13350 47 4XY 0.33947 0.10525 -0.11358 0.02126 -0.02493 48 4XZ 0.05303 0.02574 0.09608 0.14483 0.00398 49 4YZ -0.20192 -0.03770 0.08435 0.03519 0.06189 50 6 H 1S 0.29483 0.10031 -0.06597 -0.20129 -0.10975 51 2S -0.10463 -0.11239 -0.06307 -0.75850 0.00278 52 7 C 1S 0.02110 0.01032 -0.01889 0.02401 0.02172 53 2S -0.58267 -0.18683 0.20004 0.01375 -0.17697 54 2PX -0.04993 0.02210 -0.00578 0.31393 0.07007 55 2PY -0.20061 -0.03403 0.09493 -0.06456 -0.06305 56 2PZ -0.01197 0.06025 -0.00748 -0.24097 -0.09346 57 3S 0.67335 0.16005 0.06644 -0.06663 -0.24184 58 3PX 0.00087 0.12438 0.34667 -0.48864 -0.00381 59 3PY 0.79404 -0.10760 -0.32725 0.76082 0.05026 60 3PZ 0.12045 -0.30948 0.01505 0.41758 0.45125 61 4XX 0.01960 -0.04147 -0.12839 -0.07145 0.10012 62 4YY -0.08697 -0.11599 0.08169 -0.00343 -0.01952 63 4ZZ 0.17911 0.18287 -0.02126 0.11355 -0.02350 64 4XY -0.01135 0.17070 0.16438 -0.14652 0.08137 65 4XZ 0.00175 0.22333 0.12238 0.09995 -0.01759 66 4YZ -0.05470 -0.08588 -0.04885 0.18645 0.17182 67 8 H 1S 0.18458 0.03960 -0.15461 0.18214 0.06540 68 2S 0.19420 -0.07009 -0.16914 0.24683 -0.01369 69 9 C 1S 0.01158 0.00523 -0.02055 0.03292 0.01560 70 2S -0.04642 0.09496 0.08111 0.80812 0.01205 71 2PX -0.00642 -0.05310 -0.04902 0.03702 -0.06315 72 2PY -0.02108 -0.05384 -0.03175 0.02447 0.02391 73 2PZ 0.07530 0.00035 -0.01245 -0.19986 -0.00665 74 3S -0.36101 0.00690 0.11451 -1.69674 -0.36425 75 3PX -0.11709 0.24028 -0.09002 -0.48617 0.04503 76 3PY 0.02183 0.07182 -0.03626 0.48629 -0.09839 77 3PZ 0.02574 -0.03254 -0.03834 0.43545 0.02196 78 4XX -0.12990 -0.06733 0.11975 0.05345 -0.25468 79 4YY 0.04132 -0.07366 -0.18764 0.04179 0.16558 80 4ZZ 0.09499 0.14868 0.01227 -0.15566 0.08480 81 4XY -0.05936 -0.02870 -0.20448 -0.25918 -0.08703 82 4XZ -0.05333 0.11295 -0.01255 0.16931 -0.17665 83 4YZ -0.19159 0.02259 0.18783 0.07789 -0.16995 84 10 H 1S 0.16777 -0.05882 -0.00170 0.15557 0.26033 85 2S 0.05485 -0.07600 0.00498 0.14844 -0.06916 86 11 H 1S 0.04583 0.07988 -0.22531 0.01644 0.04851 87 2S -0.01754 0.10790 0.06262 -0.09261 0.05041 88 12 C 1S 0.01158 0.00523 -0.02056 -0.03292 0.01560 89 2S -0.04642 0.09495 0.08107 -0.80813 0.01204 90 2PX -0.00642 -0.05310 -0.04902 -0.03701 -0.06315 91 2PY 0.02108 0.05384 0.03175 0.02447 -0.02391 92 2PZ 0.07530 0.00035 -0.01244 0.19986 -0.00665 93 3S -0.36100 0.00692 0.11458 1.69674 -0.36423 94 3PX -0.11709 0.24028 -0.08999 0.48617 0.04504 95 3PY -0.02183 -0.07182 0.03629 0.48629 0.09839 96 3PZ 0.02574 -0.03254 -0.03836 -0.43544 0.02196 97 4XX -0.12990 -0.06733 0.11975 -0.05345 -0.25468 98 4YY 0.04132 -0.07366 -0.18765 -0.04179 0.16558 99 4ZZ 0.09499 0.14868 0.01227 0.15566 0.08480 100 4XY 0.05936 0.02870 0.20447 -0.25919 0.08703 101 4XZ -0.05333 0.11295 -0.01256 -0.16931 -0.17665 102 4YZ 0.19159 -0.02259 -0.18783 0.07790 0.16995 103 13 H 1S 0.16777 -0.05882 -0.00170 -0.15557 0.26033 104 2S 0.05485 -0.07600 0.00497 -0.14843 -0.06916 105 14 H 1S 0.04583 0.07988 -0.22531 -0.01643 0.04851 106 2S -0.01754 0.10790 0.06262 0.09261 0.05042 107 15 C 1S -0.04260 0.02631 -0.01188 0.00000 -0.01197 108 2S -0.15510 0.12262 0.11810 0.00000 -0.33165 109 2PX 0.07148 0.00731 0.10257 0.00000 -0.02973 110 2PY 0.00000 0.00000 0.00000 0.00292 0.00000 111 2PZ -0.07283 0.05114 -0.01999 0.00000 0.05108 112 3S 1.31121 -0.47255 0.21453 0.00000 0.70781 113 3PX 0.12862 0.25794 -0.00788 0.00000 0.80425 114 3PY 0.00000 0.00000 0.00000 0.03802 0.00000 115 3PZ -0.19993 0.50228 0.03515 0.00000 0.22838 116 4XX 0.16458 -0.20053 -0.05927 0.00000 -0.33703 117 4YY -0.29509 0.16526 -0.18911 0.00000 0.21702 118 4ZZ 0.14574 0.04161 0.24735 -0.00001 0.12715 119 4XY 0.00000 0.00000 0.00000 0.05398 0.00000 120 4XZ 0.11315 0.01686 0.01477 0.00000 -0.27323 121 4YZ 0.00000 0.00000 0.00000 0.03338 0.00000 122 16 C 1S -0.00164 0.00984 -0.03259 0.02806 -0.00902 123 2S 0.18996 -0.41892 0.00119 0.41716 0.14960 124 2PX -0.19009 -0.02156 -0.06142 0.09867 0.01525 125 2PY -0.06443 0.12629 -0.01925 0.03432 -0.08655 126 2PZ 0.07228 -0.09214 0.04065 -0.02921 -0.01506 127 3S -0.04047 -0.08720 0.67361 -1.11420 0.20102 128 3PX -0.10086 0.09860 0.04133 -0.57440 0.25875 129 3PY 0.33423 -0.53031 0.10613 0.03781 0.28406 130 3PZ -0.37550 0.64208 -0.06176 0.77267 0.12826 131 4XX 0.02099 0.17343 -0.06939 0.06328 -0.12570 132 4YY -0.05377 0.07532 -0.20119 -0.00987 -0.18956 133 4ZZ 0.04386 -0.20118 0.22105 -0.07137 0.29563 134 4XY 0.11441 -0.00821 -0.15209 -0.06893 0.05893 135 4XZ 0.13799 0.01230 0.04858 -0.11345 0.06877 136 4YZ -0.03277 0.28581 -0.22095 -0.02134 0.07040 137 17 C 1S -0.00164 0.00984 -0.03259 -0.02806 -0.00902 138 2S 0.18997 -0.41891 0.00118 -0.41715 0.14959 139 2PX -0.19009 -0.02155 -0.06142 -0.09867 0.01524 140 2PY 0.06443 -0.12629 0.01925 0.03432 0.08655 141 2PZ 0.07228 -0.09213 0.04065 0.02921 -0.01506 142 3S -0.04047 -0.08722 0.67366 1.11417 0.20104 143 3PX -0.10086 0.09861 0.04135 0.57439 0.25875 144 3PY -0.33424 0.53030 -0.10613 0.03782 -0.28406 145 3PZ -0.37551 0.64207 -0.06179 -0.77267 0.12825 146 4XX 0.02099 0.17343 -0.06940 -0.06327 -0.12570 147 4YY -0.05377 0.07532 -0.20119 0.00988 -0.18957 148 4ZZ 0.04386 -0.20118 0.22105 0.07136 0.29563 149 4XY -0.11441 0.00821 0.15209 -0.06894 -0.05893 150 4XZ 0.13799 0.01230 0.04858 0.11344 0.06877 151 4YZ 0.03277 -0.28581 0.22095 -0.02134 -0.07040 152 18 H 1S -0.29447 0.30355 0.00205 0.00000 0.39086 153 2S -0.10444 0.17095 -0.04804 0.00000 0.14778 154 19 H 1S -0.14616 0.41763 -0.29925 0.29726 -0.13352 155 2S -0.16360 0.24861 -0.07082 0.33160 0.09039 156 20 H 1S -0.14616 0.41763 -0.29926 -0.29725 -0.13353 157 2S -0.16361 0.24861 -0.07084 -0.33160 0.09038 158 21 H 1S -0.24792 -0.13709 -0.20737 0.00000 -0.22047 159 2S -0.06105 -0.09600 -0.00663 0.00000 -0.20379 160 22 O 1S 0.00589 0.00521 0.00859 -0.00631 0.00692 161 2S 0.45937 -0.18909 0.20960 0.16223 0.11382 162 2PX 0.01637 -0.01112 0.01065 0.09194 0.14106 163 2PY 0.10523 0.00417 0.04908 0.05423 -0.05858 164 2PZ -0.02284 0.11224 0.00490 -0.00635 0.04061 165 3S -1.01493 0.31829 -0.50439 -0.04683 -0.43240 166 3PX 0.02426 -0.10636 -0.10800 -0.09962 -0.23597 167 3PY -0.30713 -0.05569 -0.13354 -0.06941 -0.03228 168 3PZ 0.07153 -0.32446 0.06492 0.02032 -0.28498 169 4XX 0.05876 0.11077 0.03816 -0.01477 -0.12413 170 4YY 0.10987 -0.03653 0.01534 0.02136 0.13732 171 4ZZ 0.02492 -0.12446 0.07070 0.03238 0.03237 172 4XY 0.06800 -0.23378 -0.00060 0.03329 -0.07786 173 4XZ 0.20041 -0.06722 0.09799 -0.11078 -0.23219 174 4YZ 0.02274 -0.12904 -0.05513 0.05898 -0.17090 175 23 O 1S 0.00589 0.00521 0.00859 0.00631 0.00692 176 2S 0.45937 -0.18909 0.20959 -0.16224 0.11381 177 2PX 0.01637 -0.01112 0.01064 -0.09194 0.14106 178 2PY -0.10523 -0.00416 -0.04908 0.05423 0.05859 179 2PZ -0.02284 0.11224 0.00490 0.00635 0.04061 180 3S -1.01493 0.31828 -0.50438 0.04685 -0.43240 181 3PX 0.02426 -0.10637 -0.10799 0.09963 -0.23597 182 3PY 0.30713 0.05569 0.13354 -0.06942 0.03228 183 3PZ 0.07152 -0.32446 0.06492 -0.02032 -0.28498 184 4XX 0.05877 0.11077 0.03816 0.01477 -0.12413 185 4YY 0.10987 -0.03653 0.01533 -0.02136 0.13732 186 4ZZ 0.02493 -0.12446 0.07070 -0.03238 0.03237 187 4XY -0.06800 0.23378 0.00060 0.03329 0.07786 188 4XZ 0.20041 -0.06722 0.09800 0.11078 -0.23219 189 4YZ -0.02274 0.12904 0.05514 0.05898 0.17090 146 147 148 149 150 V V V V V Eigenvalues -- 2.10164 2.11854 2.12480 2.18822 2.19886 1 1 C 1S -0.01235 -0.01579 -0.01541 -0.07755 -0.01131 2 2S 0.11059 -0.05020 0.06263 -0.62824 -0.20776 3 2PX -0.03975 -0.03511 0.10307 -0.00873 -0.03221 4 2PY -0.04696 0.00626 -0.04364 0.03520 0.03763 5 2PZ 0.05346 0.01740 -0.07336 -0.00929 0.00734 6 3S 0.01655 0.46674 1.07973 2.89876 0.66368 7 3PX -0.06481 0.26122 -0.58021 -0.24904 -0.45161 8 3PY 0.10220 -0.35228 -0.18978 -1.17163 -0.20962 9 3PZ 0.01973 -0.09563 -0.23189 0.02720 -0.08427 10 4XX 0.03862 -0.01353 -0.18838 0.08763 -0.08726 11 4YY 0.01110 -0.04224 0.19123 0.12126 0.04763 12 4ZZ -0.08733 0.05856 -0.01404 -0.15262 0.04878 13 4XY 0.02284 -0.07294 0.30328 0.07930 0.20674 14 4XZ 0.02224 0.15746 0.10598 -0.06552 -0.10258 15 4YZ -0.01841 0.01606 0.14971 -0.11559 0.22324 16 2 H 1S -0.02810 0.04332 -0.18947 -0.14297 -0.06338 17 2S -0.01451 0.13647 0.04897 0.27089 0.02121 18 3 C 1S -0.02291 0.00587 0.01301 0.04506 -0.00303 19 2S -0.32531 0.05888 0.55830 0.24040 -0.05881 20 2PX 0.01409 -0.06935 -0.19626 -0.01370 0.02424 21 2PY 0.16810 0.01532 0.06055 -0.15149 0.01392 22 2PZ -0.02257 0.01151 0.07782 -0.00069 0.01556 23 3S 0.31716 -0.39019 -1.86484 -1.03704 0.07864 24 3PX -0.18792 0.25738 1.02255 0.54905 -0.05077 25 3PY -0.29215 -0.08084 0.87173 0.11451 0.01851 26 3PZ 0.12938 -0.09305 -0.25734 -0.28413 0.11464 27 4XX -0.20961 -0.15926 -0.30822 -0.06439 -0.10636 28 4YY 0.28219 0.09077 0.00388 -0.11487 0.00239 29 4ZZ -0.16775 0.03368 0.25670 0.29969 0.11580 30 4XY -0.05913 -0.10163 0.10066 -0.12196 -0.02870 31 4XZ -0.02703 0.17090 -0.12235 0.39354 -0.15942 32 4YZ -0.00917 0.03422 -0.05545 0.04942 0.09741 33 4 H 1S 0.06593 0.15758 -0.10694 0.24206 0.02328 34 2S 0.07335 -0.12161 -0.31150 -0.19301 0.04532 35 5 C 1S -0.02291 0.00587 -0.01301 0.04506 -0.00303 36 2S -0.32531 0.05888 -0.55830 0.24040 -0.05879 37 2PX 0.01409 -0.06935 0.19626 -0.01370 0.02424 38 2PY -0.16810 -0.01532 0.06055 0.15149 -0.01391 39 2PZ -0.02257 0.01151 -0.07782 -0.00069 0.01556 40 3S 0.31717 -0.39020 1.86485 -1.03706 0.07858 41 3PX -0.18792 0.25738 -1.02255 0.54906 -0.05073 42 3PY 0.29216 0.08084 0.87173 -0.11451 -0.01855 43 3PZ 0.12938 -0.09305 0.25734 -0.28414 0.11463 44 4XX -0.20961 -0.15926 0.30823 -0.06439 -0.10638 45 4YY 0.28219 0.09077 -0.00388 -0.11487 0.00240 46 4ZZ -0.16775 0.03367 -0.25670 0.29969 0.11581 47 4XY 0.05913 0.10163 0.10066 0.12196 0.02870 48 4XZ -0.02703 0.17091 0.12235 0.39354 -0.15943 49 4YZ 0.00917 -0.03422 -0.05545 -0.04942 -0.09742 50 6 H 1S 0.06593 0.15758 0.10694 0.24206 0.02328 51 2S 0.07335 -0.12161 0.31150 -0.19301 0.04531 52 7 C 1S -0.01235 -0.01579 0.01541 -0.07755 -0.01132 53 2S 0.11058 -0.05020 -0.06263 -0.62825 -0.20778 54 2PX -0.03975 -0.03511 -0.10307 -0.00873 -0.03221 55 2PY 0.04696 -0.00626 -0.04364 -0.03521 -0.03763 56 2PZ 0.05346 0.01740 0.07336 -0.00929 0.00735 57 3S 0.01655 0.46675 -1.07973 2.89879 0.66374 58 3PX -0.06480 0.26122 0.58021 -0.24904 -0.45163 59 3PY -0.10220 0.35229 -0.18978 1.17165 0.20966 60 3PZ 0.01973 -0.09563 0.23189 0.02720 -0.08428 61 4XX 0.03862 -0.01353 0.18838 0.08763 -0.08725 62 4YY 0.01110 -0.04224 -0.19123 0.12125 0.04762 63 4ZZ -0.08733 0.05856 0.01404 -0.15261 0.04878 64 4XY -0.02284 0.07294 0.30328 -0.07930 -0.20675 65 4XZ 0.02224 0.15746 -0.10598 -0.06552 -0.10258 66 4YZ 0.01841 -0.01606 0.14971 0.11559 -0.22324 67 8 H 1S -0.02810 0.04332 0.18947 -0.14297 -0.06337 68 2S -0.01451 0.13647 -0.04897 0.27089 0.02121 69 9 C 1S 0.00579 0.00377 -0.02849 0.01719 -0.01165 70 2S 0.30385 -0.15404 -0.07905 0.12777 0.24296 71 2PX -0.04409 -0.02200 -0.04762 -0.03261 0.01198 72 2PY -0.07967 0.06414 -0.05558 -0.02535 -0.10930 73 2PZ -0.06815 0.07509 -0.03440 0.08244 -0.04050 74 3S -0.25938 -0.05531 0.63327 -0.89847 -0.14758 75 3PX -0.10190 -0.46683 0.67518 0.21028 0.15196 76 3PY 0.14018 -0.08183 -0.30419 0.01578 0.13129 77 3PZ 0.24798 -0.08521 0.04848 0.53811 0.18977 78 4XX 0.18319 0.11153 -0.08184 0.25829 0.05408 79 4YY -0.06248 0.07642 0.10679 0.08443 -0.20698 80 4ZZ -0.14169 -0.15064 -0.07659 -0.33573 0.07243 81 4XY -0.15534 -0.38521 -0.23127 0.13840 0.16412 82 4XZ -0.21831 -0.27831 0.15879 0.07108 0.04451 83 4YZ 0.02316 -0.02508 -0.08638 -0.07297 0.06038 84 10 H 1S 0.12205 0.32605 -0.11866 -0.12893 -0.14961 85 2S -0.03633 0.14097 -0.18997 -0.04411 -0.03313 86 11 H 1S -0.22756 -0.38323 0.12602 0.09912 0.10292 87 2S -0.03306 0.03653 0.13329 0.01348 -0.10703 88 12 C 1S 0.00579 0.00377 0.02849 0.01719 -0.01165 89 2S 0.30385 -0.15404 0.07905 0.12778 0.24299 90 2PX -0.04409 -0.02200 0.04762 -0.03261 0.01198 91 2PY 0.07967 -0.06414 -0.05558 0.02534 0.10930 92 2PZ -0.06815 0.07509 0.03440 0.08244 -0.04050 93 3S -0.25938 -0.05532 -0.63327 -0.89850 -0.14769 94 3PX -0.10190 -0.46683 -0.67518 0.21029 0.15201 95 3PY -0.14018 0.08183 -0.30419 -0.01579 -0.13133 96 3PZ 0.24798 -0.08521 -0.04848 0.53811 0.18979 97 4XX 0.18319 0.11153 0.08184 0.25828 0.05408 98 4YY -0.06248 0.07642 -0.10679 0.08442 -0.20698 99 4ZZ -0.14169 -0.15064 0.07659 -0.33573 0.07243 100 4XY 0.15534 0.38521 -0.23127 -0.13840 -0.16413 101 4XZ -0.21831 -0.27831 -0.15879 0.07109 0.04450 102 4YZ -0.02316 0.02508 -0.08638 0.07297 -0.06038 103 13 H 1S 0.12205 0.32605 0.11865 -0.12893 -0.14961 104 2S -0.03632 0.14097 0.18997 -0.04411 -0.03314 105 14 H 1S -0.22756 -0.38323 -0.12602 0.09912 0.10293 106 2S -0.03306 0.03653 -0.13329 0.01348 -0.10702 107 15 C 1S -0.00105 0.02328 0.00000 -0.02445 -0.00810 108 2S 0.09789 0.10629 0.00000 -0.38055 -0.48594 109 2PX 0.04426 0.01589 0.00000 -0.10705 -0.13023 110 2PY 0.00000 0.00000 0.00919 0.00000 0.00000 111 2PZ 0.02192 0.04403 0.00000 -0.03191 0.05168 112 3S 0.04563 -0.81835 0.00000 0.96733 0.55565 113 3PX 0.49763 -0.51951 0.00000 0.76293 1.10299 114 3PY 0.00000 0.00000 0.03218 0.00000 0.00000 115 3PZ 0.82832 -0.42383 0.00000 0.28307 0.16323 116 4XX -0.24780 0.01213 0.00000 -0.13553 -0.18328 117 4YY -0.04404 0.18217 0.00000 0.11539 0.24816 118 4ZZ 0.30017 -0.24931 0.00000 0.04944 -0.05661 119 4XY 0.00000 0.00000 -0.02088 0.00000 0.00000 120 4XZ 0.28617 -0.39439 0.00000 -0.01674 -0.53983 121 4YZ 0.00000 0.00000 -0.00713 0.00000 0.00001 122 16 C 1S 0.00478 0.02021 0.01457 0.03400 0.01446 123 2S -0.20050 0.01766 -0.18320 0.39649 0.38302 124 2PX 0.00312 -0.03616 -0.11246 -0.03117 -0.14723 125 2PY 0.06199 -0.03715 0.05549 -0.08109 -0.06421 126 2PZ -0.07915 -0.02202 0.02851 -0.00955 0.05213 127 3S 0.16365 -0.31725 -0.29265 -1.60741 -0.67363 128 3PX -0.18863 0.04537 -0.09046 -0.18354 -0.04762 129 3PY -0.12678 0.03670 -0.11691 -0.05132 0.12723 130 3PZ 0.16596 -0.20690 -1.20963 -0.61951 -0.47979 131 4XX 0.04213 0.01492 0.04423 -0.13732 -0.12184 132 4YY 0.03424 0.06651 -0.09566 0.05903 -0.02160 133 4ZZ -0.01310 -0.03281 0.11554 0.04212 0.12221 134 4XY 0.03426 -0.01611 0.00232 0.04204 0.02801 135 4XZ -0.06917 0.01399 0.00943 -0.29626 0.07158 136 4YZ -0.11843 -0.01904 0.01058 0.01125 -0.12349 137 17 C 1S 0.00478 0.02021 -0.01457 0.03400 0.01446 138 2S -0.20050 0.01766 0.18320 0.39648 0.38298 139 2PX 0.00312 -0.03616 0.11246 -0.03117 -0.14723 140 2PY -0.06199 0.03715 0.05549 0.08110 0.06421 141 2PZ -0.07916 -0.02202 -0.02851 -0.00956 0.05212 142 3S 0.16365 -0.31725 0.29265 -1.60740 -0.67361 143 3PX -0.18863 0.04537 0.09046 -0.18355 -0.04762 144 3PY 0.12678 -0.03670 -0.11691 0.05133 -0.12720 145 3PZ 0.16596 -0.20689 1.20963 -0.61949 -0.47974 146 4XX 0.04213 0.01492 -0.04424 -0.13731 -0.12182 147 4YY 0.03424 0.06651 0.09566 0.05903 -0.02161 148 4ZZ -0.01310 -0.03281 -0.11554 0.04211 0.12220 149 4XY -0.03426 0.01611 0.00232 -0.04204 -0.02801 150 4XZ -0.06917 0.01399 -0.00943 -0.29626 0.07156 151 4YZ 0.11843 0.01904 0.01058 -0.01125 0.12350 152 18 H 1S 0.23121 0.10901 0.00000 0.12340 0.46769 153 2S 0.26775 -0.22454 0.00000 0.23168 0.27667 154 19 H 1S -0.04030 0.00754 -0.24807 0.01295 -0.16280 155 2S 0.07647 -0.03606 -0.37353 -0.02576 -0.09610 156 20 H 1S -0.04030 0.00754 0.24807 0.01295 -0.16278 157 2S 0.07647 -0.03605 0.37353 -0.02576 -0.09609 158 21 H 1S -0.54570 0.52386 0.00000 -0.24058 -0.06709 159 2S -0.20998 0.08044 0.00000 -0.23169 -0.15782 160 22 O 1S -0.00282 -0.00321 0.00106 0.00060 0.01178 161 2S 0.17817 -0.34824 0.06634 -0.09682 -0.02615 162 2PX 0.03581 0.00817 0.05561 -0.03402 0.15567 163 2PY 0.05536 -0.08321 -0.01302 -0.02641 -0.09507 164 2PZ 0.09970 -0.09126 0.06045 0.04434 -0.07648 165 3S -0.34052 0.83903 -0.30221 0.18993 -0.16910 166 3PX -0.22708 0.12706 -0.23578 0.25257 -0.20283 167 3PY -0.10451 0.24512 0.00958 -0.04601 0.00424 168 3PZ -0.25153 0.25025 -0.18876 -0.26740 -0.00731 169 4XX 0.23850 0.00373 -0.18083 -0.05871 0.14189 170 4YY 0.07958 -0.13093 0.03704 0.05828 0.03236 171 4ZZ -0.29046 0.01367 0.15574 -0.03614 -0.12782 172 4XY -0.17598 0.03700 -0.04466 0.01768 -0.20876 173 4XZ 0.05124 0.04425 -0.21984 -0.08478 0.14940 174 4YZ -0.19138 0.19924 -0.11872 -0.06098 0.05834 175 23 O 1S -0.00282 -0.00321 -0.00106 0.00060 0.01178 176 2S 0.17817 -0.34824 -0.06634 -0.09682 -0.02613 177 2PX 0.03581 0.00817 -0.05561 -0.03402 0.15568 178 2PY -0.05536 0.08321 -0.01302 0.02641 0.09506 179 2PZ 0.09970 -0.09126 -0.06044 0.04434 -0.07648 180 3S -0.34051 0.83903 0.30221 0.18993 -0.16911 181 3PX -0.22708 0.12706 0.23577 0.25257 -0.20284 182 3PY 0.10451 -0.24512 0.00958 0.04601 -0.00423 183 3PZ -0.25153 0.25025 0.18875 -0.26740 -0.00730 184 4XX 0.23850 0.00373 0.18082 -0.05871 0.14188 185 4YY 0.07958 -0.13093 -0.03704 0.05828 0.03236 186 4ZZ -0.29047 0.01367 -0.15574 -0.03614 -0.12782 187 4XY 0.17598 -0.03700 -0.04466 -0.01768 0.20876 188 4XZ 0.05124 0.04425 0.21984 -0.08478 0.14942 189 4YZ 0.19138 -0.19924 -0.11872 0.06098 -0.05834 151 152 153 154 155 V V V V V Eigenvalues -- 2.20278 2.23604 2.25161 2.30641 2.35091 1 1 C 1S 0.02044 0.00663 -0.02847 0.03485 0.02031 2 2S 0.25285 0.52725 0.25473 -0.24334 0.06356 3 2PX -0.04926 -0.22020 -0.01139 -0.01502 0.01014 4 2PY -0.00618 -0.15301 -0.10382 0.15002 0.04338 5 2PZ -0.07545 -0.05557 -0.01065 -0.02865 -0.01453 6 3S -1.02076 -0.81770 0.25982 -0.83282 -0.50352 7 3PX 0.41666 -0.41218 -0.06147 -0.03766 -0.19637 8 3PY 0.49029 0.96775 0.12732 -0.11480 0.25650 9 3PZ 0.15681 0.20334 0.00743 -0.11275 0.08838 10 4XX -0.11808 0.01944 -0.12716 0.00818 -0.07502 11 4YY 0.18309 0.07975 0.12970 -0.02482 0.24093 12 4ZZ -0.07218 -0.18791 -0.09290 0.11913 -0.16918 13 4XY -0.14868 0.12507 0.10108 0.00385 0.22137 14 4XZ 0.03751 -0.18883 -0.06083 -0.11626 -0.12974 15 4YZ -0.03307 -0.00345 -0.10405 0.24254 -0.09159 16 2 H 1S -0.11134 -0.16720 -0.14956 0.12600 -0.15306 17 2S -0.03394 -0.22610 -0.00798 0.07791 -0.01140 18 3 C 1S 0.00393 -0.01995 -0.00078 -0.00703 -0.00095 19 2S -0.24461 -0.24575 0.05703 -0.28370 0.32725 20 2PX 0.04337 0.02638 -0.04207 0.10668 -0.11193 21 2PY 0.14038 -0.09958 -0.01787 0.01134 -0.10896 22 2PZ -0.01364 -0.04243 0.03168 -0.02771 0.05320 23 3S 0.85584 2.22678 0.15602 0.72826 0.13718 24 3PX -0.55730 -1.00085 0.03903 -0.41399 0.04266 25 3PY -0.51672 -0.90507 -0.20782 -0.10913 0.28345 26 3PZ 0.11947 0.67971 0.05168 0.44254 0.02111 27 4XX 0.24165 -0.10484 -0.13155 -0.03945 0.15593 28 4YY -0.11272 0.09588 0.04560 -0.03738 -0.27362 29 4ZZ -0.07814 0.06135 0.10898 0.10072 0.11093 30 4XY 0.10957 -0.08906 0.02814 -0.15973 0.00004 31 4XZ 0.13360 -0.04754 0.11553 -0.29055 -0.10447 32 4YZ -0.10099 0.01728 -0.11685 -0.17345 0.01466 33 4 H 1S -0.01849 0.14850 0.04216 -0.01185 -0.05534 34 2S 0.24149 0.37013 0.03165 0.13740 -0.07079 35 5 C 1S -0.00393 0.01995 0.00078 0.00703 -0.00095 36 2S 0.24462 0.24576 -0.05703 0.28370 0.32725 37 2PX -0.04337 -0.02639 0.04206 -0.10668 -0.11193 38 2PY 0.14038 -0.09958 -0.01788 0.01134 0.10897 39 2PZ 0.01364 0.04243 -0.03168 0.02771 0.05320 40 3S -0.85584 -2.22677 -0.15602 -0.72826 0.13717 41 3PX 0.55730 1.00084 -0.03904 0.41400 0.04266 42 3PY -0.51672 -0.90507 -0.20782 -0.10913 -0.28345 43 3PZ -0.11947 -0.67971 -0.05168 -0.44255 0.02110 44 4XX -0.24164 0.10484 0.13155 0.03945 0.15593 45 4YY 0.11272 -0.09588 -0.04560 0.03738 -0.27362 46 4ZZ 0.07812 -0.06135 -0.10898 -0.10072 0.11093 47 4XY 0.10956 -0.08906 0.02814 -0.15973 -0.00004 48 4XZ -0.13360 0.04753 -0.11553 0.29055 -0.10447 49 4YZ -0.10098 0.01728 -0.11685 -0.17345 -0.01467 50 6 H 1S 0.01849 -0.14850 -0.04216 0.01185 -0.05534 51 2S -0.24149 -0.37013 -0.03165 -0.13740 -0.07080 52 7 C 1S -0.02044 -0.00663 0.02847 -0.03486 0.02031 53 2S -0.25283 -0.52724 -0.25472 0.24334 0.06355 54 2PX 0.04927 0.22020 0.01139 0.01502 0.01013 55 2PY -0.00618 -0.15301 -0.10382 0.15002 -0.04338 56 2PZ 0.07545 0.05557 0.01065 0.02865 -0.01453 57 3S 1.02069 0.81766 -0.25984 0.83284 -0.50348 58 3PX -0.41663 0.41218 0.06147 0.03765 -0.19637 59 3PY 0.49027 0.96774 0.12731 -0.11479 -0.25648 60 3PZ -0.15680 -0.20333 -0.00743 0.11275 0.08838 61 4XX 0.11809 -0.01944 0.12716 -0.00817 -0.07502 62 4YY -0.18309 -0.07975 -0.12970 0.02482 0.24093 63 4ZZ 0.07218 0.18791 0.09290 -0.11913 -0.16918 64 4XY -0.14866 0.12507 0.10108 0.00385 -0.22137 65 4XZ -0.03750 0.18884 0.06084 0.11626 -0.12975 66 4YZ -0.03306 -0.00345 -0.10405 0.24253 0.09159 67 8 H 1S 0.11135 0.16720 0.14956 -0.12600 -0.15306 68 2S 0.03393 0.22609 0.00797 -0.07791 -0.01140 69 9 C 1S -0.03342 -0.02840 0.00350 -0.01938 -0.01255 70 2S -0.41572 0.01066 -0.12591 0.01573 -0.10845 71 2PX 0.05873 0.06109 0.05086 0.07110 0.00752 72 2PY 0.00315 -0.01888 0.03938 -0.08037 0.05325 73 2PZ 0.00997 -0.10259 0.02149 -0.01557 -0.01097 74 3S 1.64520 0.91724 0.20364 0.38423 0.21085 75 3PX -0.64627 -0.75291 -0.26684 -0.33712 -0.02447 76 3PY -0.53818 -0.48490 -0.04199 -0.10695 -0.08768 77 3PZ -0.33984 -0.03085 0.25500 -0.49045 -0.20941 78 4XX -0.00950 0.03024 0.32292 -0.42712 -0.05585 79 4YY 0.02351 0.07868 -0.04414 0.14548 0.00899 80 4ZZ 0.02276 -0.17013 -0.21849 0.22193 0.02770 81 4XY -0.16480 0.27954 0.25829 0.31090 -0.05444 82 4XZ 0.16915 -0.25294 0.02299 -0.02223 -0.27693 83 4YZ -0.03689 -0.01020 -0.07911 0.06844 -0.06552 84 10 H 1S -0.01197 0.11200 -0.14774 0.08381 0.15014 85 2S 0.14574 0.19943 0.07310 0.19581 -0.00690 86 11 H 1S -0.19043 -0.18109 -0.08857 0.16121 -0.11792 87 2S -0.18148 -0.25434 -0.15363 -0.09676 0.09543 88 12 C 1S 0.03342 0.02840 -0.00350 0.01938 -0.01255 89 2S 0.41571 -0.01067 0.12591 -0.01573 -0.10844 90 2PX -0.05873 -0.06109 -0.05086 -0.07110 0.00752 91 2PY 0.00315 -0.01888 0.03938 -0.08037 -0.05325 92 2PZ -0.00997 0.10259 -0.02149 0.01557 -0.01097 93 3S -1.64519 -0.91723 -0.20363 -0.38424 0.21081 94 3PX 0.64625 0.75291 0.26684 0.33712 -0.02447 95 3PY -0.53817 -0.48490 -0.04199 -0.10695 0.08767 96 3PZ 0.33982 0.03084 -0.25501 0.49046 -0.20940 97 4XX 0.00950 -0.03024 -0.32292 0.42712 -0.05585 98 4YY -0.02350 -0.07868 0.04414 -0.14548 0.00899 99 4ZZ -0.02276 0.17013 0.21849 -0.22193 0.02770 100 4XY -0.16478 0.27954 0.25829 0.31090 0.05445 101 4XZ -0.16915 0.25294 -0.02299 0.02223 -0.27693 102 4YZ -0.03688 -0.01020 -0.07911 0.06844 0.06553 103 13 H 1S 0.01198 -0.11200 0.14774 -0.08382 0.15015 104 2S -0.14574 -0.19943 -0.07310 -0.19581 -0.00690 105 14 H 1S 0.19043 0.18109 0.08857 -0.16121 -0.11792 106 2S 0.18148 0.25434 0.15363 0.09676 0.09543 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.01020 108 2S 0.00002 0.00000 0.00000 0.00000 0.02135 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.03154 110 2PY 0.09172 -0.00723 -0.00218 0.05581 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.02159 112 3S -0.00003 -0.00001 0.00000 0.00000 -0.32842 113 3PX -0.00004 -0.00001 0.00000 0.00000 -0.15497 114 3PY -0.15615 -0.05228 0.04657 -0.04440 0.00000 115 3PZ -0.00001 0.00000 0.00000 0.00000 0.23292 116 4XX 0.00001 0.00000 0.00000 0.00000 0.53876 117 4YY -0.00001 0.00000 0.00000 0.00000 0.07309 118 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.61278 119 4XY -0.06194 -0.27896 0.38177 0.19407 0.00000 120 4XZ 0.00002 0.00000 0.00000 0.00000 0.18945 121 4YZ 0.20074 -0.21863 0.37857 0.25708 0.00000 122 16 C 1S -0.01589 0.03434 0.01071 0.00245 -0.00092 123 2S 0.58116 0.63262 0.16942 -0.04519 0.02294 124 2PX -0.03262 0.08242 0.06523 -0.08121 0.08994 125 2PY -0.00856 0.11623 0.01097 0.04672 -0.01077 126 2PZ 0.21246 0.17783 0.02672 0.03183 0.00391 127 3S -0.12198 -1.63033 -0.56935 0.08912 -0.13568 128 3PX 0.04510 0.07586 -0.09550 0.00633 0.35724 129 3PY 0.46094 0.52245 0.11463 0.41618 -0.05823 130 3PZ -0.59140 -1.50927 -0.13369 -0.02477 -0.14798 131 4XX -0.37834 -0.20868 -0.04418 0.02241 0.04213 132 4YY 0.15518 -0.07794 0.02337 -0.08253 0.02307 133 4ZZ 0.12970 0.23921 -0.00237 0.10605 -0.10903 134 4XY 0.09944 -0.08760 -0.08124 -0.03619 0.11149 135 4XZ 0.19334 0.01005 -0.24597 0.15778 0.11826 136 4YZ 0.12514 -0.26287 0.13747 0.12997 -0.04787 137 17 C 1S 0.01589 -0.03434 -0.01071 -0.00245 -0.00092 138 2S -0.58119 -0.63263 -0.16942 0.04519 0.02294 139 2PX 0.03263 -0.08242 -0.06523 0.08121 0.08994 140 2PY -0.00857 0.11623 0.01096 0.04672 0.01077 141 2PZ -0.21246 -0.17783 -0.02672 -0.03183 0.00391 142 3S 0.12204 1.63035 0.56936 -0.08912 -0.13570 143 3PX -0.04510 -0.07585 0.09550 -0.00634 0.35724 144 3PY 0.46095 0.52245 0.11463 0.41619 0.05823 145 3PZ 0.59144 1.50928 0.13370 0.02477 -0.14799 146 4XX 0.37835 0.20868 0.04418 -0.02241 0.04213 147 4YY -0.15518 0.07794 -0.02337 0.08253 0.02307 148 4ZZ -0.12971 -0.23922 0.00237 -0.10605 -0.10903 149 4XY 0.09944 -0.08760 -0.08124 -0.03619 -0.11149 150 4XZ -0.19334 -0.01005 0.24597 -0.15778 0.11826 151 4YZ 0.12513 -0.26287 0.13747 0.12997 0.04787 152 18 H 1S -0.00002 0.00000 0.00000 0.00000 -0.26925 153 2S -0.00001 0.00000 0.00000 0.00000 0.12644 154 19 H 1S -0.19413 -0.39070 0.07451 -0.05826 0.01139 155 2S -0.22903 -0.32936 -0.02772 -0.11515 -0.04182 156 20 H 1S 0.19414 0.39070 -0.07451 0.05826 0.01139 157 2S 0.22904 0.32937 0.02772 0.11515 -0.04182 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.32748 159 2S 0.00001 0.00000 0.00000 0.00000 -0.23402 160 22 O 1S 0.02252 0.02229 -0.00916 0.00218 -0.01990 161 2S -0.32594 0.08377 0.10873 -0.20055 -0.20921 162 2PX -0.14885 -0.01810 0.01809 -0.07449 0.02091 163 2PY -0.12900 -0.00772 0.05345 -0.01383 -0.00903 164 2PZ 0.05756 0.07093 -0.07325 -0.00349 0.04250 165 3S 0.16984 -0.77322 -0.12859 0.35017 0.81791 166 3PX 0.18852 -0.32810 0.04920 0.25854 0.10150 167 3PY 0.10829 -0.14074 -0.10569 -0.00659 0.22304 168 3PZ -0.14292 -0.19386 0.18078 -0.01145 -0.19105 169 4XX 0.06419 0.08919 -0.06251 -0.05149 0.12389 170 4YY -0.04613 0.02893 -0.09969 -0.11761 0.01278 171 4ZZ -0.02587 -0.00838 0.15032 0.15084 -0.25690 172 4XY 0.08084 -0.14023 0.15386 0.04978 -0.16556 173 4XZ -0.22004 -0.14411 0.03708 -0.09868 -0.03281 174 4YZ 0.08825 -0.10443 0.30473 0.15127 -0.21692 175 23 O 1S -0.02252 -0.02229 0.00916 -0.00218 -0.01990 176 2S 0.32594 -0.08377 -0.10873 0.20055 -0.20921 177 2PX 0.14884 0.01810 -0.01809 0.07449 0.02091 178 2PY -0.12901 -0.00772 0.05345 -0.01383 0.00903 179 2PZ -0.05756 -0.07093 0.07324 0.00349 0.04250 180 3S -0.16983 0.77322 0.12859 -0.35017 0.81791 181 3PX -0.18850 0.32810 -0.04920 -0.25854 0.10150 182 3PY 0.10829 -0.14074 -0.10569 -0.00659 -0.22304 183 3PZ 0.14292 0.19386 -0.18078 0.01145 -0.19106 184 4XX -0.06420 -0.08919 0.06251 0.05149 0.12389 185 4YY 0.04613 -0.02893 0.09969 0.11761 0.01278 186 4ZZ 0.02588 0.00838 -0.15032 -0.15083 -0.25690 187 4XY 0.08082 -0.14023 0.15386 0.04978 0.16556 188 4XZ 0.22003 0.14411 -0.03708 0.09868 -0.03281 189 4YZ 0.08825 -0.10443 0.30473 0.15127 0.21693 156 157 158 159 160 V V V V V Eigenvalues -- 2.37166 2.38500 2.40628 2.42827 2.43781 1 1 C 1S -0.05931 0.00690 0.04692 -0.04339 -0.03335 2 2S -1.06198 0.07984 0.43053 -0.73817 -0.11008 3 2PX 0.06455 -0.09735 -0.13915 -0.13442 0.03224 4 2PY 0.18751 0.01500 -0.01540 0.13147 -0.01786 5 2PZ 0.04795 0.02970 -0.13662 0.03891 -0.00455 6 3S 3.18726 -0.23421 -1.85165 2.63768 0.81104 7 3PX 0.03829 0.19743 -0.08570 -0.21596 0.20107 8 3PY -1.85899 0.21852 0.79571 -1.38322 -0.67252 9 3PZ 0.26976 0.23947 -0.37973 0.38331 0.05073 10 4XX -0.04513 -0.07176 0.07673 0.06278 0.13308 11 4YY -0.03154 0.21720 0.04495 -0.04438 -0.44382 12 4ZZ 0.23171 -0.17710 -0.15614 0.08525 0.30532 13 4XY -0.11686 -0.18079 0.09166 0.15189 -0.18371 14 4XZ -0.03848 0.28253 0.02991 0.01584 -0.08099 15 4YZ -0.12293 -0.26573 0.01869 -0.09747 0.08142 16 2 H 1S 0.09856 -0.14490 -0.01013 0.05716 0.30511 17 2S 0.34499 -0.01196 -0.10500 0.26454 0.10668 18 3 C 1S 0.01055 -0.01613 -0.02121 -0.02884 0.02063 19 2S -0.11475 -0.13034 -0.00704 0.02535 -0.15620 20 2PX 0.08830 -0.06616 -0.07661 0.03369 0.14436 21 2PY 0.01745 0.12400 -0.05018 -0.18402 -0.01542 22 2PZ -0.08861 -0.01328 -0.04312 -0.00138 -0.06671 23 3S -1.58538 0.13693 1.27616 -0.28163 -0.38094 24 3PX 0.65828 -0.24622 -0.56841 0.45192 0.22608 25 3PY 0.54150 -0.20760 -0.43223 0.09458 -0.03917 26 3PZ -0.33773 0.03285 0.01950 -0.10415 -0.12001 27 4XX -0.09519 0.10612 0.10187 -0.03057 -0.14463 28 4YY -0.03072 0.13007 0.07210 0.22756 0.14284 29 4ZZ 0.14447 -0.26498 -0.19888 -0.24159 0.05686 30 4XY 0.16438 -0.19588 0.23062 -0.24265 0.12086 31 4XZ -0.11748 0.08421 -0.03869 -0.13933 0.09960 32 4YZ 0.27433 0.01172 0.57125 -0.17043 -0.04564 33 4 H 1S -0.06320 0.11367 -0.00659 -0.04939 -0.03489 34 2S -0.18805 0.08599 0.13661 -0.13599 -0.02904 35 5 C 1S -0.01055 -0.01613 0.02121 0.02884 0.02063 36 2S 0.11475 -0.13033 0.00704 -0.02535 -0.15620 37 2PX -0.08831 -0.06616 0.07660 -0.03369 0.14436 38 2PY 0.01745 -0.12400 -0.05018 -0.18402 0.01542 39 2PZ 0.08861 -0.01328 0.04312 0.00138 -0.06671 40 3S 1.58538 0.13695 -1.27615 0.28163 -0.38096 41 3PX -0.65828 -0.24623 0.56840 -0.45192 0.22608 42 3PY 0.54150 0.20761 -0.43223 0.09457 0.03916 43 3PZ 0.33773 0.03285 -0.01950 0.10415 -0.12001 44 4XX 0.09519 0.10613 -0.10186 0.03058 -0.14463 45 4YY 0.03071 0.13007 -0.07211 -0.22757 0.14284 46 4ZZ -0.14447 -0.26498 0.19888 0.24159 0.05686 47 4XY 0.16438 0.19588 0.23062 -0.24265 -0.12085 48 4XZ 0.11748 0.08421 0.03868 0.13933 0.09960 49 4YZ 0.27433 -0.01172 0.57125 -0.17043 0.04565 50 6 H 1S 0.06320 0.11367 0.00659 0.04939 -0.03489 51 2S 0.18805 0.08599 -0.13661 0.13599 -0.02904 52 7 C 1S 0.05931 0.00690 -0.04692 0.04339 -0.03335 53 2S 1.06198 0.07985 -0.43052 0.73817 -0.11009 54 2PX -0.06455 -0.09735 0.13915 0.13442 0.03224 55 2PY 0.18751 -0.01500 -0.01540 0.13147 0.01786 56 2PZ -0.04795 0.02969 0.13662 -0.03891 -0.00455 57 3S -3.18727 -0.23425 1.85164 -2.63767 0.81106 58 3PX -0.03830 0.19743 0.08569 0.21596 0.20107 59 3PY -1.85899 -0.21855 0.79570 -1.38320 0.67254 60 3PZ -0.26976 0.23946 0.37974 -0.38331 0.05074 61 4XX 0.04513 -0.07176 -0.07673 -0.06277 0.13308 62 4YY 0.03155 0.21720 -0.04495 0.04437 -0.44382 63 4ZZ -0.23172 -0.17710 0.15614 -0.08524 0.30532 64 4XY -0.11687 0.18079 0.09166 0.15189 0.18372 65 4XZ 0.03847 0.28253 -0.02991 -0.01584 -0.08099 66 4YZ -0.12293 0.26573 0.01869 -0.09747 -0.08142 67 8 H 1S -0.09856 -0.14491 0.01013 -0.05715 0.30511 68 2S -0.34499 -0.01196 0.10500 -0.26453 0.10668 69 9 C 1S 0.09050 0.00162 -0.06857 0.04013 0.02091 70 2S 0.66717 -0.02738 -0.62098 -0.08173 0.02274 71 2PX -0.03219 0.00961 0.01933 0.02937 -0.01146 72 2PY 0.05070 0.03414 -0.06639 0.09907 -0.06079 73 2PZ 0.10866 -0.01712 -0.02375 0.15802 0.09571 74 3S -4.10594 -0.00276 2.99293 -1.56770 -0.43856 75 3PX 0.23759 -0.06759 -0.38219 -0.73511 -0.00068 76 3PY 1.26330 -0.04806 -0.68292 0.28533 0.05361 77 3PZ 1.10593 0.03553 -0.99599 0.44888 0.24898 78 4XX 0.22032 -0.04856 -0.25165 0.37278 0.15360 79 4YY -0.17426 0.07668 0.13756 -0.24697 0.01791 80 4ZZ -0.06219 -0.02628 0.14406 -0.02213 -0.11548 81 4XY 0.01734 0.04855 -0.11749 -0.19354 0.00080 82 4XZ -0.00813 0.39002 -0.23290 -0.28907 0.07542 83 4YZ -0.36626 -0.05011 -0.05925 0.12747 0.09910 84 10 H 1S 0.16331 -0.12705 0.11064 0.24342 -0.06164 85 2S -0.11704 0.03471 0.07448 0.16621 0.00960 86 11 H 1S 0.23959 0.16853 -0.26455 -0.33273 -0.01158 87 2S 0.06450 -0.11791 -0.08660 -0.10331 0.04267 88 12 C 1S -0.09050 0.00162 0.06857 -0.04013 0.02091 89 2S -0.66717 -0.02739 0.62098 0.08173 0.02275 90 2PX 0.03219 0.00961 -0.01933 -0.02937 -0.01146 91 2PY 0.05070 -0.03414 -0.06639 0.09907 0.06079 92 2PZ -0.10866 -0.01713 0.02375 -0.15802 0.09572 93 3S 4.10595 -0.00269 -2.99292 1.56769 -0.43860 94 3PX -0.23759 -0.06759 0.38219 0.73511 -0.00068 95 3PY 1.26330 0.04808 -0.68292 0.28533 -0.05362 96 3PZ -1.10593 0.03551 0.99599 -0.44887 0.24899 97 4XX -0.22032 -0.04856 0.25165 -0.37277 0.15360 98 4YY 0.17426 0.07668 -0.13756 0.24698 0.01791 99 4ZZ 0.06219 -0.02628 -0.14406 0.02213 -0.11549 100 4XY 0.01735 -0.04854 -0.11749 -0.19354 -0.00080 101 4XZ 0.00813 0.39002 0.23290 0.28907 0.07542 102 4YZ -0.36626 0.05010 -0.05925 0.12747 -0.09910 103 13 H 1S -0.16331 -0.12705 -0.11064 -0.24342 -0.06164 104 2S 0.11704 0.03471 -0.07448 -0.16621 0.00960 105 14 H 1S -0.23959 0.16852 0.26455 0.33273 -0.01158 106 2S -0.06449 -0.11791 0.08660 0.10331 0.04267 107 15 C 1S 0.00000 -0.00786 0.00000 0.00000 -0.02022 108 2S 0.00000 -0.04487 0.00000 0.00000 -0.00179 109 2PX 0.00000 0.03759 0.00000 0.00000 0.06625 110 2PY 0.02182 0.00000 0.01858 0.05068 0.00000 111 2PZ 0.00000 -0.03318 0.00000 0.00000 -0.09477 112 3S 0.00000 0.28682 0.00000 0.00000 0.62216 113 3PX 0.00000 0.17893 0.00000 0.00000 0.27561 114 3PY 0.00594 0.00000 -0.03215 0.03317 0.00000 115 3PZ 0.00000 -0.10530 0.00000 0.00000 -0.03698 116 4XX 0.00000 0.19630 0.00000 0.00000 0.51416 117 4YY 0.00000 0.10034 0.00000 0.00000 -0.00910 118 4ZZ 0.00000 -0.28707 0.00000 0.00000 -0.52388 119 4XY 0.11107 0.00000 0.10321 0.12097 0.00000 120 4XZ 0.00000 -0.15234 0.00000 0.00000 -0.05580 121 4YZ 0.09150 0.00000 0.19819 0.09134 0.00000 122 16 C 1S -0.03692 -0.01713 0.04701 0.02788 -0.00081 123 2S -0.46087 0.29807 0.44720 0.47713 0.06175 124 2PX -0.22120 0.05457 0.14319 -0.16194 -0.13008 125 2PY 0.00791 -0.09012 0.04875 -0.02168 -0.03088 126 2PZ -0.09931 0.03532 0.06444 0.09045 0.01696 127 3S 0.82672 0.11650 -1.47761 -2.13290 -0.03675 128 3PX -0.43427 -0.00274 0.02754 -0.21366 -0.10813 129 3PY -0.36856 0.12438 0.63020 0.67711 0.13581 130 3PZ 0.43643 -0.10802 -0.62365 -1.38538 0.00810 131 4XX -0.08655 0.07148 0.07764 0.12006 -0.14633 132 4YY 0.05231 -0.21645 -0.11025 0.04719 -0.05503 133 4ZZ 0.12457 -0.00643 -0.01036 -0.25841 0.22192 134 4XY -0.12167 -0.01849 -0.13704 0.04891 -0.00224 135 4XZ 0.06507 0.10943 0.03429 0.04565 -0.15547 136 4YZ -0.27938 -0.15421 0.07138 -0.02209 -0.02371 137 17 C 1S 0.03693 -0.01713 -0.04701 -0.02788 -0.00081 138 2S 0.46087 0.29808 -0.44720 -0.47713 0.06175 139 2PX 0.22120 0.05458 -0.14319 0.16194 -0.13008 140 2PY 0.00791 0.09012 0.04875 -0.02168 0.03088 141 2PZ 0.09931 0.03532 -0.06444 -0.09045 0.01696 142 3S -0.82672 0.11648 1.47761 2.13289 -0.03673 143 3PX 0.43427 -0.00273 -0.02754 0.21366 -0.10813 144 3PY -0.36856 -0.12439 0.63020 0.67711 -0.13581 145 3PZ -0.43643 -0.10803 0.62366 1.38537 0.00809 146 4XX 0.08655 0.07148 -0.07764 -0.12006 -0.14633 147 4YY -0.05231 -0.21645 0.11025 -0.04719 -0.05503 148 4ZZ -0.12457 -0.00643 0.01036 0.25841 0.22192 149 4XY -0.12167 0.01849 -0.13704 0.04891 0.00224 150 4XZ -0.06507 0.10943 -0.03429 -0.04565 -0.15547 151 4YZ -0.27938 0.15420 0.07138 -0.02208 0.02371 152 18 H 1S 0.00000 -0.02979 0.00000 0.00000 -0.24620 153 2S 0.00000 0.03654 0.00000 0.00000 0.11506 154 19 H 1S -0.18675 -0.09502 0.04697 -0.01134 -0.10882 155 2S 0.24140 -0.03698 -0.25861 -0.39367 0.04753 156 20 H 1S 0.18676 -0.09501 -0.04697 0.01134 -0.10883 157 2S -0.24140 -0.03699 0.25861 0.39367 0.04753 158 21 H 1S 0.00000 0.15431 0.00000 0.00000 0.22232 159 2S 0.00000 -0.05719 0.00000 0.00000 -0.21318 160 22 O 1S -0.00898 0.01207 0.01130 0.00958 0.00977 161 2S -0.27925 -0.00231 0.14074 -0.09261 0.21028 162 2PX -0.07310 -0.00113 0.02920 -0.03645 0.03220 163 2PY -0.02641 -0.01521 0.02380 -0.03659 0.03050 164 2PZ 0.05665 -0.03392 -0.04758 0.03261 0.01800 165 3S 0.83048 -0.19017 -0.57604 -0.25981 -0.62103 166 3PX 0.35965 0.06153 -0.19380 -0.13705 -0.14202 167 3PY 0.14815 -0.09134 -0.17723 0.03815 -0.23240 168 3PZ -0.15102 0.04397 0.08525 -0.13030 -0.11958 169 4XX 0.02487 0.22324 -0.13989 -0.19078 -0.04783 170 4YY -0.09424 -0.05606 -0.04143 0.05884 -0.00772 171 4ZZ -0.02573 -0.10002 0.27482 0.18409 0.11495 172 4XY 0.10320 -0.11444 -0.03502 0.05719 -0.22667 173 4XZ -0.07525 0.14031 -0.05644 -0.28578 -0.00808 174 4YZ 0.06776 -0.08390 0.11546 -0.04141 -0.31274 175 23 O 1S 0.00898 0.01207 -0.01130 -0.00958 0.00977 176 2S 0.27925 -0.00230 -0.14075 0.09261 0.21028 177 2PX 0.07310 -0.00113 -0.02920 0.03645 0.03220 178 2PY -0.02641 0.01521 0.02380 -0.03659 -0.03049 179 2PZ -0.05664 -0.03392 0.04758 -0.03261 0.01800 180 3S -0.83047 -0.19018 0.57605 0.25982 -0.62103 181 3PX -0.35965 0.06153 0.19380 0.13706 -0.14202 182 3PY 0.14815 0.09134 -0.17723 0.03815 0.23239 183 3PZ 0.15101 0.04397 -0.08525 0.13030 -0.11959 184 4XX -0.02488 0.22324 0.13989 0.19078 -0.04783 185 4YY 0.09424 -0.05606 0.04143 -0.05884 -0.00772 186 4ZZ 0.02573 -0.10002 -0.27482 -0.18409 0.11495 187 4XY 0.10320 0.11444 -0.03502 0.05720 0.22667 188 4XZ 0.07524 0.14031 0.05644 0.28578 -0.00808 189 4YZ 0.06776 0.08391 0.11546 -0.04141 0.31274 161 162 163 164 165 V V V V V Eigenvalues -- 2.44723 2.47305 2.53461 2.57489 2.60879 1 1 C 1S -0.02231 0.01393 -0.07710 -0.00188 -0.01007 2 2S -0.17469 0.31627 -0.62134 0.50442 -0.08700 3 2PX -0.05400 -0.00402 -0.02012 0.14895 0.09091 4 2PY 0.04548 -0.04676 0.03722 -0.11372 0.01731 5 2PZ -0.01624 0.06465 -0.09238 0.00070 -0.00194 6 3S 0.89794 -0.86171 3.06250 -0.88478 0.40029 7 3PX -0.46138 -0.65372 -0.31958 0.40762 0.33789 8 3PY -0.82767 0.58106 -1.39900 0.56432 -0.35689 9 3PZ 0.21832 -0.22338 -0.25321 -0.04686 0.13955 10 4XX 0.42277 -0.01022 0.02238 0.02122 -0.05478 11 4YY -0.52348 -0.04978 -0.14536 -0.18838 -0.06227 12 4ZZ 0.09487 -0.01592 0.15395 -0.00371 0.13260 13 4XY 0.18163 0.03471 0.06592 -0.19333 -0.25001 14 4XZ 0.07310 -0.02909 0.06365 -0.01218 -0.19403 15 4YZ -0.19770 -0.03103 0.22766 0.03530 -0.02087 16 2 H 1S 0.35175 -0.00627 0.06345 0.05319 0.05668 17 2S 0.16356 -0.08369 0.24054 -0.09171 0.10410 18 3 C 1S 0.01026 -0.00872 0.02180 0.05121 0.01995 19 2S 0.11448 0.05246 0.19633 0.47819 0.09054 20 2PX 0.02718 -0.02976 0.01645 -0.07394 0.05678 21 2PY -0.13532 -0.04831 -0.02182 0.08965 -0.04220 22 2PZ -0.04271 0.00725 -0.02660 0.04723 -0.03842 23 3S 0.00267 0.63994 -2.21045 -2.19652 -0.47736 24 3PX 0.17369 -0.43264 0.99042 0.88215 0.30351 25 3PY 0.41274 0.06973 0.81521 0.90682 -0.00504 26 3PZ -0.10502 0.08849 -0.57360 -0.35821 -0.14315 27 4XX 0.26031 0.00836 -0.10180 -0.13216 -0.12794 28 4YY -0.18033 0.05311 0.00749 -0.16060 0.05744 29 4ZZ -0.01404 -0.07757 0.07442 0.23478 0.04963 30 4XY 0.09421 0.02578 0.04645 -0.17884 0.08258 31 4XZ -0.01757 -0.04921 0.10397 0.23735 0.11635 32 4YZ -0.08382 0.28580 0.20572 -0.03681 -0.02016 33 4 H 1S -0.17602 0.02632 0.00597 0.14030 0.00684 34 2S -0.08241 0.05128 -0.35777 -0.38414 -0.08644 35 5 C 1S 0.01026 0.00872 -0.02180 -0.05121 0.01995 36 2S 0.11448 -0.05246 -0.19633 -0.47819 0.09054 37 2PX 0.02718 0.02976 -0.01645 0.07394 0.05678 38 2PY 0.13532 -0.04831 -0.02182 0.08965 0.04220 39 2PZ -0.04271 -0.00725 0.02660 -0.04723 -0.03842 40 3S 0.00267 -0.63994 2.21045 2.19652 -0.47735 41 3PX 0.17369 0.43264 -0.99042 -0.88215 0.30350 42 3PY -0.41273 0.06973 0.81521 0.90682 0.00505 43 3PZ -0.10502 -0.08849 0.57360 0.35822 -0.14315 44 4XX 0.26031 -0.00836 0.10180 0.13216 -0.12794 45 4YY -0.18033 -0.05311 -0.00749 0.16060 0.05744 46 4ZZ -0.01405 0.07758 -0.07442 -0.23478 0.04963 47 4XY -0.09420 0.02578 0.04645 -0.17884 -0.08258 48 4XZ -0.01757 0.04921 -0.10397 -0.23735 0.11634 49 4YZ 0.08383 0.28579 0.20572 -0.03681 0.02016 50 6 H 1S -0.17602 -0.02631 -0.00597 -0.14030 0.00684 51 2S -0.08241 -0.05128 0.35777 0.38414 -0.08643 52 7 C 1S -0.02231 -0.01393 0.07710 0.00188 -0.01007 53 2S -0.17470 -0.31627 0.62134 -0.50442 -0.08701 54 2PX -0.05400 0.00402 0.02012 -0.14896 0.09091 55 2PY -0.04548 -0.04676 0.03722 -0.11372 -0.01731 56 2PZ -0.01624 -0.06465 0.09239 -0.00070 -0.00194 57 3S 0.89797 0.86171 -3.06250 0.88478 0.40030 58 3PX -0.46138 0.65372 0.31958 -0.40762 0.33789 59 3PY 0.82769 0.58106 -1.39900 0.56432 0.35689 60 3PZ 0.21833 0.22338 0.25321 0.04686 0.13955 61 4XX 0.42277 0.01022 -0.02239 -0.02122 -0.05478 62 4YY -0.52348 0.04978 0.14536 0.18838 -0.06227 63 4ZZ 0.09487 0.01592 -0.15395 0.00371 0.13260 64 4XY -0.18163 0.03472 0.06592 -0.19333 0.25001 65 4XZ 0.07310 0.02909 -0.06365 0.01218 -0.19403 66 4YZ 0.19770 -0.03103 0.22766 0.03530 0.02087 67 8 H 1S 0.35176 0.00627 -0.06345 -0.05319 0.05668 68 2S 0.16357 0.08369 -0.24054 0.09171 0.10410 69 9 C 1S 0.01521 -0.00786 -0.01865 -0.02981 0.00563 70 2S -0.23480 -0.21484 -0.28257 -0.03144 -0.19667 71 2PX -0.00833 -0.03038 0.01035 -0.03551 0.02770 72 2PY 0.01086 0.02383 -0.06780 -0.08574 0.02580 73 2PZ 0.12287 -0.01807 0.14569 -0.03493 0.10112 74 3S -0.24022 0.96050 0.11629 1.03026 -0.11118 75 3PX 0.04915 0.87388 -0.06435 0.30594 -0.17735 76 3PY -0.01661 -0.15164 -0.44838 -0.50797 -0.10113 77 3PZ 0.18071 -0.13857 -0.04190 -0.23866 -0.03653 78 4XX 0.07501 0.06864 -0.05231 -0.14338 0.08260 79 4YY 0.12678 -0.05905 0.17157 0.23958 0.03513 80 4ZZ -0.09729 0.05498 -0.07730 -0.14896 -0.03962 81 4XY 0.05048 0.36547 -0.02727 -0.17205 -0.00502 82 4XZ 0.01182 0.37198 -0.07201 -0.14667 0.08061 83 4YZ 0.03822 0.16270 0.32299 0.15720 0.05032 84 10 H 1S -0.03743 -0.49951 0.00056 0.04406 -0.02674 85 2S -0.01304 -0.11450 0.16132 -0.11675 0.11139 86 11 H 1S 0.03622 0.30954 -0.07062 -0.09923 -0.02857 87 2S -0.07339 0.03968 0.09197 0.24596 0.01989 88 12 C 1S 0.01521 0.00786 0.01865 0.02981 0.00563 89 2S -0.23480 0.21484 0.28257 0.03145 -0.19667 90 2PX -0.00832 0.03038 -0.01035 0.03551 0.02770 91 2PY -0.01086 0.02383 -0.06780 -0.08574 -0.02580 92 2PZ 0.12287 0.01807 -0.14569 0.03493 0.10112 93 3S -0.24023 -0.96051 -0.11630 -1.03026 -0.11119 94 3PX 0.04913 -0.87388 0.06435 -0.30594 -0.17735 95 3PY 0.01660 -0.15164 -0.44838 -0.50798 0.10113 96 3PZ 0.18071 0.13857 0.04190 0.23866 -0.03653 97 4XX 0.07501 -0.06864 0.05231 0.14338 0.08260 98 4YY 0.12677 0.05905 -0.17158 -0.23958 0.03513 99 4ZZ -0.09729 -0.05498 0.07730 0.14896 -0.03962 100 4XY -0.05048 0.36548 -0.02727 -0.17205 0.00501 101 4XZ 0.01182 -0.37198 0.07201 0.14667 0.08061 102 4YZ -0.03822 0.16270 0.32299 0.15720 -0.05032 103 13 H 1S -0.03742 0.49951 -0.00056 -0.04406 -0.02674 104 2S -0.01303 0.11450 -0.16132 0.11675 0.11139 105 14 H 1S 0.03622 -0.30954 0.07062 0.09923 -0.02857 106 2S -0.07340 -0.03968 -0.09197 -0.24596 0.01989 107 15 C 1S -0.00454 0.00000 0.00000 0.00000 0.06368 108 2S -0.15266 0.00000 0.00000 0.00000 -0.35002 109 2PX -0.05664 0.00000 0.00000 0.00000 -0.32802 110 2PY 0.00000 0.04461 0.05647 -0.12220 0.00000 111 2PZ 0.03299 0.00000 0.00000 0.00000 0.31843 112 3S 0.04213 0.00000 0.00000 0.00001 -1.68029 113 3PX 0.28180 0.00000 0.00000 0.00000 -0.68774 114 3PY 0.00000 -0.00459 0.08894 -0.30478 0.00000 115 3PZ 0.08921 0.00000 0.00000 0.00000 0.47315 116 4XX -0.07081 0.00000 0.00000 0.00000 -0.05548 117 4YY -0.03913 0.00000 0.00000 0.00000 0.21569 118 4ZZ 0.12355 0.00000 0.00000 0.00000 -0.02321 119 4XY 0.00000 -0.02719 0.21683 -0.11183 0.00000 120 4XZ -0.09211 0.00000 0.00000 0.00000 0.53386 121 4YZ 0.00000 -0.00506 -0.00909 0.35779 0.00000 122 16 C 1S 0.03376 -0.04749 0.03959 -0.08063 -0.00774 123 2S 0.10646 0.08170 0.47280 -0.85433 0.21412 124 2PX -0.02987 -0.03783 -0.21731 0.03084 0.09998 125 2PY -0.13882 -0.08524 0.01802 -0.14703 -0.07041 126 2PZ -0.05785 0.07341 0.04107 -0.06615 0.04127 127 3S -0.80301 1.20732 -2.25462 3.69943 -0.23374 128 3PX -0.09096 -0.45996 -0.78413 0.50450 0.37776 129 3PY 0.10207 -0.97226 0.29956 -1.44719 0.31023 130 3PZ -0.74589 -0.12195 -0.84072 0.58053 -0.35257 131 4XX 0.12216 0.05898 -0.15000 -0.11144 -0.08303 132 4YY 0.05227 0.28780 -0.11297 0.43515 -0.03817 133 4ZZ -0.17039 -0.47324 0.20665 -0.20628 0.04710 134 4XY -0.07347 0.04667 0.28120 -0.16119 -0.06580 135 4XZ -0.00577 0.01539 -0.38104 0.15367 0.36121 136 4YZ -0.25965 -0.12422 -0.18990 -0.30417 0.02576 137 17 C 1S 0.03376 0.04749 -0.03959 0.08063 -0.00774 138 2S 0.10647 -0.08170 -0.47280 0.85433 0.21412 139 2PX -0.02987 0.03783 0.21731 -0.03084 0.09998 140 2PY 0.13882 -0.08525 0.01802 -0.14703 0.07041 141 2PZ -0.05785 -0.07341 -0.04107 0.06615 0.04127 142 3S -0.80305 -1.20731 2.25462 -3.69942 -0.23377 143 3PX -0.09095 0.45996 0.78413 -0.50450 0.37776 144 3PY -0.10209 -0.97226 0.29956 -1.44719 -0.31024 145 3PZ -0.74591 0.12196 0.84072 -0.58053 -0.35258 146 4XX 0.12217 -0.05899 0.15000 0.11144 -0.08303 147 4YY 0.05226 -0.28780 0.11297 -0.43515 -0.03817 148 4ZZ -0.17039 0.47325 -0.20665 0.20628 0.04710 149 4XY 0.07347 0.04667 0.28120 -0.16119 0.06580 150 4XZ -0.00577 -0.01539 0.38104 -0.15367 0.36121 151 4YZ 0.25965 -0.12422 -0.18990 -0.30417 -0.02576 152 18 H 1S 0.12859 0.00000 0.00000 0.00000 -0.00720 153 2S 0.10274 0.00000 0.00000 0.00000 0.02643 154 19 H 1S -0.08266 0.06696 -0.10715 -0.20009 -0.10604 155 2S -0.22250 -0.05964 -0.06777 0.14609 -0.07687 156 20 H 1S -0.08266 -0.06696 0.10715 0.20009 -0.10604 157 2S -0.22251 0.05964 0.06777 -0.14609 -0.07687 158 21 H 1S -0.11735 0.00000 0.00000 0.00000 0.10878 159 2S 0.01185 0.00000 0.00000 0.00000 -0.00553 160 22 O 1S -0.01136 -0.00704 0.00321 0.01883 -0.03732 161 2S -0.17867 -0.13642 -0.26795 0.06187 -0.66356 162 2PX -0.02595 0.01050 -0.07114 -0.01007 0.02155 163 2PY -0.02620 -0.04753 -0.07133 -0.03876 -0.09448 164 2PZ -0.01685 0.05455 0.00831 -0.02256 -0.04489 165 3S 0.54842 0.45100 0.31633 -0.14046 2.10390 166 3PX 0.22384 0.05853 0.05699 0.21348 0.11852 167 3PY 0.12470 0.22857 0.30301 -0.02548 0.97926 168 3PZ 0.07321 -0.23166 0.00334 -0.03105 0.17757 169 4XX 0.24955 -0.14030 0.00500 -0.10038 -0.19150 170 4YY -0.07110 0.04451 0.20361 -0.11553 0.46906 171 4ZZ -0.27861 0.03625 -0.16721 0.28089 -0.44413 172 4XY 0.04265 0.05555 0.30733 0.10611 0.03692 173 4XZ 0.06891 -0.25668 0.02698 0.09397 0.02697 174 4YZ 0.11779 -0.13557 0.02833 -0.00140 0.15487 175 23 O 1S -0.01136 0.00704 -0.00321 -0.01883 -0.03732 176 2S -0.17867 0.13642 0.26795 -0.06187 -0.66356 177 2PX -0.02595 -0.01050 0.07114 0.01007 0.02155 178 2PY 0.02620 -0.04753 -0.07133 -0.03876 0.09448 179 2PZ -0.01685 -0.05455 -0.00831 0.02256 -0.04489 180 3S 0.54841 -0.45101 -0.31634 0.14045 2.10389 181 3PX 0.22384 -0.05854 -0.05699 -0.21348 0.11852 182 3PY -0.12470 0.22857 0.30302 -0.02547 -0.97926 183 3PZ 0.07321 0.23166 -0.00334 0.03105 0.17757 184 4XX 0.24955 0.14030 -0.00500 0.10038 -0.19150 185 4YY -0.07110 -0.04451 -0.20361 0.11553 0.46906 186 4ZZ -0.27861 -0.03625 0.16721 -0.28088 -0.44413 187 4XY -0.04265 0.05555 0.30733 0.10611 -0.03692 188 4XZ 0.06891 0.25668 -0.02698 -0.09397 0.02697 189 4YZ -0.11779 -0.13556 0.02833 -0.00140 -0.15486 166 167 168 169 170 V V V V V Eigenvalues -- 2.66171 2.66694 2.69714 2.69735 2.73107 1 1 C 1S -0.00642 0.04650 -0.00021 0.00975 -0.06329 2 2S -0.07746 0.73031 -0.06032 -0.18386 -0.81475 3 2PX -0.10006 -0.19087 -0.15412 -0.03665 0.00340 4 2PY 0.01916 -0.08288 0.01922 0.07861 0.10643 5 2PZ -0.21275 0.05371 0.11136 0.07269 -0.10080 6 3S 0.34709 -2.62548 -0.00240 -0.56067 3.11699 7 3PX -0.24969 -0.34754 -0.68045 -0.20572 -0.05722 8 3PY -0.19471 1.55840 0.03559 0.16127 -1.75304 9 3PZ -0.83173 0.24829 0.45784 -0.05524 0.24472 10 4XX 0.37203 0.03821 -0.36426 0.05268 0.26719 11 4YY -0.02184 -0.12016 -0.03855 0.16244 0.00687 12 4ZZ -0.33307 -0.10079 0.42228 -0.10020 -0.09849 13 4XY 0.10353 0.07064 0.36861 0.23235 -0.09135 14 4XZ 0.36101 0.31968 0.38017 -0.06503 0.16472 15 4YZ 0.43994 -0.15734 -0.18395 -0.06521 -0.14633 16 2 H 1S 0.01539 -0.00139 0.00921 -0.06338 0.05447 17 2S 0.06423 -0.35689 -0.01499 0.14769 0.42824 18 3 C 1S 0.00880 -0.06417 -0.03892 -0.03576 0.01847 19 2S 0.01695 -0.29624 -0.17060 -0.45917 0.19459 20 2PX 0.02370 -0.04759 -0.13356 0.06079 0.04838 21 2PY 0.00305 -0.05615 0.11235 -0.08348 -0.13046 22 2PZ -0.00873 0.02409 0.07395 -0.01896 -0.03661 23 3S -0.28360 3.64033 0.88672 2.47994 -2.12195 24 3PX 0.15248 -1.58241 -0.46081 -0.94027 1.04340 25 3PY -0.05196 -1.17860 0.16620 -1.14661 0.72709 26 3PZ -0.01794 0.80636 0.26324 0.51276 -0.60631 27 4XX -0.02581 0.23087 0.16981 0.06532 -0.00874 28 4YY 0.04932 0.10273 -0.03568 0.19512 0.19386 29 4ZZ -0.01826 -0.36319 -0.08242 -0.11453 -0.16071 30 4XY -0.00450 -0.03854 -0.22375 0.19254 -0.14312 31 4XZ 0.07798 -0.21632 -0.29566 -0.19297 0.22277 32 4YZ 0.00350 -0.17526 0.13641 -0.11740 -0.11191 33 4 H 1S 0.03190 -0.07564 -0.00395 -0.11530 0.00180 34 2S -0.02433 0.54120 0.09732 0.45427 -0.36204 35 5 C 1S 0.00880 0.06417 -0.03895 0.03572 -0.01847 36 2S 0.01696 0.29624 -0.17104 0.45901 -0.19459 37 2PX 0.02371 0.04759 -0.13350 -0.06092 -0.04838 38 2PY -0.00306 -0.05614 -0.11227 -0.08359 -0.13046 39 2PZ -0.00873 -0.02409 0.07393 0.01903 0.03661 40 3S -0.28374 -3.64033 0.88908 -2.47909 2.12195 41 3PX 0.15254 1.58241 -0.46171 0.93983 -1.04340 42 3PY 0.05191 -1.17860 -0.16511 -1.14677 0.72708 43 3PZ -0.01797 -0.80636 0.26373 -0.51251 0.60631 44 4XX -0.02582 -0.23087 0.16987 -0.06515 0.00874 45 4YY 0.04931 -0.10273 -0.03549 -0.19515 -0.19386 46 4ZZ -0.01825 0.36319 -0.08252 0.11445 0.16071 47 4XY 0.00450 -0.03854 0.22357 0.19275 -0.14312 48 4XZ 0.07799 0.21632 -0.29585 0.19268 -0.22277 49 4YZ -0.00351 -0.17526 -0.13630 -0.11753 -0.11191 50 6 H 1S 0.03190 0.07564 -0.00406 0.11529 -0.00181 51 2S -0.02435 -0.54119 0.09775 -0.45417 0.36204 52 7 C 1S -0.00642 -0.04650 -0.00020 -0.00976 0.06329 53 2S -0.07749 -0.73031 -0.06050 0.18380 0.81475 54 2PX -0.10005 0.19088 -0.15416 0.03650 -0.00340 55 2PY -0.01917 -0.08288 -0.01930 0.07859 0.10643 56 2PZ -0.21275 -0.05371 0.11143 -0.07258 0.10080 57 3S 0.34718 2.62547 -0.00294 0.56066 -3.11699 58 3PX -0.24967 0.34755 -0.68065 0.20507 0.05722 59 3PY 0.19477 1.55840 -0.03574 0.16124 -1.75304 60 3PZ -0.83173 -0.24826 0.45779 0.05568 -0.24472 61 4XX 0.37203 -0.03823 -0.36421 -0.05303 -0.26719 62 4YY -0.02184 0.12016 -0.03840 -0.16248 -0.00687 63 4ZZ -0.33307 0.10080 0.42219 0.10061 0.09849 64 4XY -0.10353 0.07064 -0.36884 0.23199 -0.09135 65 4XZ 0.36100 -0.31970 0.38010 0.06539 -0.16473 66 4YZ -0.43994 -0.15732 0.18402 -0.06503 -0.14633 67 8 H 1S 0.01539 0.00139 0.00915 0.06339 -0.05447 68 2S 0.06424 0.35689 -0.01485 -0.14771 -0.42824 69 9 C 1S -0.04396 -0.00869 0.02836 -0.00704 -0.02539 70 2S -0.17787 0.15080 0.05543 0.30166 -0.07340 71 2PX 0.04896 0.01374 0.02680 0.00752 -0.00606 72 2PY 0.08469 0.01328 -0.05144 -0.09874 -0.17805 73 2PZ -0.09737 -0.12589 0.11004 -0.04391 0.12650 74 3S 0.79120 0.65811 -0.56221 -0.25752 -0.40775 75 3PX -0.15865 -0.12807 -0.13552 -0.00566 -0.03721 76 3PY 0.09680 -0.13287 -0.10952 -0.00385 -0.40021 77 3PZ -0.55641 -0.10312 0.29609 0.20884 0.43772 78 4XX -0.25996 -0.05959 0.19353 -0.25624 -0.29872 79 4YY -0.12404 -0.02984 0.05935 0.35872 0.54400 80 4ZZ 0.36342 0.00725 -0.22278 -0.21428 -0.27694 81 4XY -0.02066 0.02897 -0.04002 0.01824 0.01766 82 4XZ 0.03705 0.21845 0.07382 -0.15212 0.10780 83 4YZ -0.22141 -0.03711 0.16479 -0.27290 -0.17532 84 10 H 1S 0.04497 -0.07221 -0.00612 0.19324 0.07292 85 2S 0.15659 0.03315 0.08127 -0.08699 0.01956 86 11 H 1S 0.00568 0.05445 -0.05834 0.07357 0.17482 87 2S -0.01201 -0.14713 -0.05913 -0.03159 -0.07710 88 12 C 1S -0.04395 0.00870 0.02836 0.00707 0.02539 89 2S -0.17788 -0.15079 0.05572 -0.30160 0.07340 90 2PX 0.04896 -0.01374 0.02681 -0.00749 0.00606 91 2PY -0.08469 0.01328 0.05153 -0.09869 -0.17805 92 2PZ -0.09736 0.12589 0.11000 0.04401 -0.12650 93 3S 0.79118 -0.65814 -0.56245 0.25698 0.40774 94 3PX -0.15865 0.12808 -0.13553 0.00553 0.03721 95 3PY -0.09680 -0.13287 0.10953 -0.00375 -0.40021 96 3PZ -0.55640 0.10314 0.29629 -0.20856 -0.43772 97 4XX -0.25996 0.05960 0.19329 0.25643 0.29872 98 4YY -0.12404 0.02984 0.05969 -0.35867 -0.54400 99 4ZZ 0.36343 -0.00726 -0.22299 0.21406 0.27694 100 4XY 0.02066 0.02897 0.04000 0.01828 0.01766 101 4XZ 0.03704 -0.21845 0.07367 0.15219 -0.10780 102 4YZ 0.22141 -0.03712 -0.16452 -0.27306 -0.17533 103 13 H 1S 0.04497 0.07221 -0.00594 -0.19325 -0.07292 104 2S 0.15659 -0.03316 0.08118 0.08707 -0.01956 105 14 H 1S 0.00567 -0.05445 -0.05827 -0.07362 -0.17482 106 2S -0.01200 0.14713 -0.05916 0.03153 0.07710 107 15 C 1S 0.01946 0.00000 0.02616 0.00001 0.00000 108 2S 0.07043 0.00000 -0.08005 -0.00004 0.00000 109 2PX -0.08011 0.00000 -0.12504 -0.00006 0.00000 110 2PY 0.00000 -0.13912 0.00009 -0.19059 0.36051 111 2PZ 0.08939 0.00000 0.10377 0.00005 0.00000 112 3S -0.85486 0.00002 -0.79805 -0.00038 0.00000 113 3PX -0.41529 0.00001 -0.18013 -0.00009 0.00000 114 3PY 0.00000 -0.06739 0.00011 -0.23190 0.39240 115 3PZ 0.24951 -0.00001 0.26997 0.00013 0.00000 116 4XX 0.08336 0.00000 0.10077 0.00005 0.00000 117 4YY 0.00830 0.00000 -0.10165 -0.00005 0.00000 118 4ZZ -0.12080 0.00000 0.06340 0.00003 0.00000 119 4XY 0.00000 0.05883 0.00008 -0.17560 0.31015 120 4XZ 0.23601 0.00000 0.18709 0.00009 0.00000 121 4YZ 0.00000 0.21689 -0.00008 0.16360 -0.31625 122 16 C 1S 0.05832 0.03171 0.03530 -0.03014 0.02120 123 2S 0.17344 -0.02837 0.04914 -0.23435 0.20335 124 2PX 0.00760 0.17898 0.05195 -0.00048 -0.21209 125 2PY -0.13203 0.03477 -0.08520 -0.13681 0.02065 126 2PZ -0.08105 -0.04012 -0.08228 -0.09703 0.02666 127 3S -1.34656 0.10481 -0.66294 1.22240 -1.47743 128 3PX -0.18516 0.21600 0.02313 -0.34983 -0.36694 129 3PY -0.11290 -0.13534 0.00910 -0.88717 0.48043 130 3PZ -0.59806 0.07367 -0.14746 0.72717 -0.87035 131 4XX -0.33537 -0.01767 -0.33117 -0.13789 0.15400 132 4YY 0.18019 -0.23730 0.11694 0.48078 -0.07747 133 4ZZ 0.17998 0.30481 0.25444 -0.29694 -0.09459 134 4XY -0.15514 0.06325 -0.05880 0.33969 -0.23719 135 4XZ -0.17857 0.06163 -0.03108 -0.10278 -0.19323 136 4YZ -0.18339 -0.44225 -0.00732 0.01770 -0.05011 137 17 C 1S 0.05832 -0.03172 0.03527 0.03018 -0.02120 138 2S 0.17344 0.02836 0.04891 0.23440 -0.20335 139 2PX 0.00760 -0.17898 0.05195 0.00053 0.21209 140 2PY 0.13203 0.03476 0.08533 -0.13673 0.02065 141 2PZ -0.08105 0.04013 -0.08238 0.09695 -0.02666 142 3S -1.34657 -0.10476 -0.66176 -1.22303 1.47743 143 3PX -0.18516 -0.21599 0.02279 0.34985 0.36694 144 3PY 0.11288 -0.13534 -0.00825 -0.88718 0.48043 145 3PZ -0.59806 -0.07364 -0.14677 -0.72731 0.87035 146 4XX -0.33537 0.01769 -0.33130 0.13757 -0.15400 147 4YY 0.18019 0.23729 0.11740 -0.48067 0.07747 148 4ZZ 0.17997 -0.30482 0.25416 0.29718 0.09459 149 4XY 0.15514 0.06324 0.05847 0.33975 -0.23719 150 4XZ -0.17857 -0.06162 -0.03118 0.10275 0.19323 151 4YZ 0.18337 -0.44226 0.00730 0.01770 -0.05011 152 18 H 1S -0.06638 0.00000 -0.02999 -0.00001 0.00000 153 2S 0.02705 0.00000 0.10627 0.00005 0.00000 154 19 H 1S -0.10650 -0.21799 -0.05447 0.18665 -0.03908 155 2S -0.08215 0.15532 0.08307 0.24269 -0.23659 156 20 H 1S -0.10650 0.21800 -0.05430 -0.18670 0.03908 157 2S -0.08215 -0.15532 0.08331 -0.24261 0.23659 158 21 H 1S 0.11260 0.00000 -0.00871 0.00000 0.00000 159 2S -0.03432 0.00000 0.02845 0.00001 0.00000 160 22 O 1S -0.02714 0.01936 -0.02150 0.01471 -0.03064 161 2S -0.40837 0.21161 -0.26397 0.02009 -0.28823 162 2PX -0.03508 0.02535 0.01595 -0.02402 0.00904 163 2PY -0.02459 0.00607 -0.02994 -0.01843 -0.00834 164 2PZ 0.01228 -0.00987 0.01551 -0.00327 0.01616 165 3S 1.40018 -0.60733 0.94026 0.03251 0.74451 166 3PX 0.31439 -0.18418 0.03263 0.21852 -0.11999 167 3PY 0.43508 -0.12094 0.42575 -0.02422 0.34899 168 3PZ -0.02337 0.08288 -0.07638 -0.03995 -0.01647 169 4XX -0.03731 -0.22590 -0.09057 0.02870 -0.03262 170 4YY 0.06802 0.11371 0.06355 0.01000 0.08079 171 4ZZ -0.17552 0.21975 -0.05298 0.01175 -0.15327 172 4XY 0.06700 0.15788 0.04956 0.15845 -0.13545 173 4XZ -0.11993 0.17535 -0.25573 0.18690 -0.31250 174 4YZ -0.03486 0.00675 -0.00909 -0.14791 0.16083 175 23 O 1S -0.02714 -0.01936 -0.02148 -0.01473 0.03064 176 2S -0.40838 -0.21160 -0.26395 -0.02034 0.28823 177 2PX -0.03508 -0.02535 0.01593 0.02404 -0.00904 178 2PY 0.02459 0.00607 0.02996 -0.01840 -0.00834 179 2PZ 0.01228 0.00987 0.01551 0.00329 -0.01616 180 3S 1.40020 0.60728 0.94029 -0.03161 -0.74451 181 3PX 0.31439 0.18417 0.03284 -0.21849 0.11999 182 3PY -0.43508 -0.12092 -0.42573 -0.02463 0.34899 183 3PZ -0.02337 -0.08288 -0.07642 0.03988 0.01647 184 4XX -0.03730 0.22591 -0.09054 -0.02879 0.03261 185 4YY 0.06801 -0.11371 0.06356 -0.00994 -0.08079 186 4ZZ -0.17553 -0.21974 -0.05297 -0.01180 0.15327 187 4XY -0.06699 0.15788 -0.04971 0.15840 -0.13545 188 4XZ -0.11993 -0.17534 -0.25555 -0.18714 0.31250 189 4YZ 0.03486 0.00675 0.00924 -0.14790 0.16082 171 172 173 174 175 V V V V V Eigenvalues -- 2.77436 2.78663 2.82348 2.87194 2.89518 1 1 C 1S -0.02925 0.00100 0.01181 -0.04199 -0.06250 2 2S 0.02329 0.11675 0.14973 -1.01630 -0.94289 3 2PX -0.03701 -0.05379 0.08247 -0.01018 -0.18311 4 2PY -0.03777 -0.01910 -0.00719 0.11919 0.10951 5 2PZ 0.04418 -0.00219 0.20786 -0.07083 -0.01899 6 3S 0.13198 -0.31744 -0.69544 3.45885 3.66284 7 3PX 0.02964 -0.10232 0.47262 -0.06018 -1.27093 8 3PY 0.03960 0.09685 0.30199 -1.78365 -1.85595 9 3PZ 0.13934 0.10814 1.01419 -0.01348 0.68517 10 4XX -0.13567 -0.04611 -0.37480 0.06245 -0.00584 11 4YY -0.22468 -0.05433 0.00714 0.34295 -0.05688 12 4ZZ 0.31493 0.04736 0.33283 -0.07240 0.28948 13 4XY -0.00476 0.12571 -0.14497 -0.19087 0.33627 14 4XZ 0.11251 0.09828 -0.31910 0.00179 0.26490 15 4YZ 0.02357 -0.02750 -0.36929 0.05674 -0.16724 16 2 H 1S 0.08317 0.04143 -0.00067 -0.11958 0.04746 17 2S -0.00184 -0.05008 -0.03863 0.43802 0.30959 18 3 C 1S -0.05882 -0.01352 -0.00619 0.02212 0.01560 19 2S 0.01551 -0.02622 -0.06180 0.17763 -0.06340 20 2PX 0.01824 -0.04002 -0.00972 0.11592 -0.03809 21 2PY -0.46429 0.01059 0.00733 -0.25938 0.42044 22 2PZ -0.00589 0.02688 -0.00918 -0.07773 0.00041 23 3S 2.19928 0.31087 0.57079 -1.89750 -2.51982 24 3PX -0.32411 -0.14541 -0.38520 1.03127 0.33677 25 3PY -1.24514 0.07396 -0.18018 0.37255 1.96387 26 3PZ 0.13682 0.04229 -0.01959 -0.53848 -0.17691 27 4XX -0.32924 0.07414 0.02610 -0.24882 0.42510 28 4YY 0.74294 -0.04153 -0.00431 0.41212 -0.69690 29 4ZZ -0.38039 -0.03932 -0.01088 -0.06987 0.15435 30 4XY 0.20454 -0.03046 0.05005 -0.37652 -0.22737 31 4XZ -0.14029 -0.07217 -0.03886 0.25504 -0.14878 32 4YZ -0.03179 0.01150 0.08107 0.18284 0.13273 33 4 H 1S -0.13551 -0.02775 0.00034 0.21430 -0.00942 34 2S 0.26510 0.01299 0.10195 -0.35468 -0.35705 35 5 C 1S 0.05882 -0.01352 0.00619 -0.02212 -0.01561 36 2S -0.01551 -0.02621 0.06180 -0.17763 0.06340 37 2PX -0.01824 -0.04002 0.00972 -0.11592 0.03809 38 2PY -0.46429 -0.01058 0.00733 -0.25938 0.42044 39 2PZ 0.00589 0.02688 0.00918 0.07773 -0.00041 40 3S -2.19928 0.31088 -0.57079 1.89750 2.51982 41 3PX 0.32410 -0.14541 0.38520 -1.03127 -0.33677 42 3PY -1.24514 -0.07396 -0.18018 0.37255 1.96387 43 3PZ -0.13682 0.04229 0.01959 0.53848 0.17691 44 4XX 0.32924 0.07414 -0.02610 0.24882 -0.42510 45 4YY -0.74294 -0.04152 0.00431 -0.41212 0.69690 46 4ZZ 0.38039 -0.03933 0.01088 0.06987 -0.15435 47 4XY 0.20454 0.03045 0.05005 -0.37652 -0.22737 48 4XZ 0.14029 -0.07217 0.03886 -0.25504 0.14878 49 4YZ -0.03179 -0.01150 0.08107 0.18284 0.13273 50 6 H 1S 0.13551 -0.02775 -0.00034 -0.21430 0.00942 51 2S -0.26510 0.01299 -0.10195 0.35468 0.35705 52 7 C 1S 0.02925 0.00100 -0.01181 0.04199 0.06250 53 2S -0.02329 0.11675 -0.14973 1.01630 0.94289 54 2PX 0.03701 -0.05379 -0.08247 0.01018 0.18311 55 2PY -0.03777 0.01910 -0.00719 0.11920 0.10951 56 2PZ -0.04418 -0.00218 -0.20786 0.07083 0.01899 57 3S -0.13198 -0.31744 0.69543 -3.45885 -3.66284 58 3PX -0.02964 -0.10231 -0.47262 0.06018 1.27093 59 3PY 0.03960 -0.09685 0.30199 -1.78365 -1.85595 60 3PZ -0.13934 0.10814 -1.01418 0.01348 -0.68517 61 4XX 0.13567 -0.04611 0.37480 -0.06245 0.00584 62 4YY 0.22468 -0.05434 -0.00714 -0.34295 0.05688 63 4ZZ -0.31493 0.04736 -0.33283 0.07240 -0.28948 64 4XY -0.00476 -0.12571 -0.14497 -0.19087 0.33627 65 4XZ -0.11251 0.09828 0.31910 -0.00179 -0.26489 66 4YZ 0.02357 0.02750 -0.36929 0.05673 -0.16724 67 8 H 1S -0.08317 0.04143 0.00067 0.11958 -0.04746 68 2S 0.00184 -0.05008 0.03863 -0.43803 -0.30959 69 9 C 1S 0.01590 0.00581 0.00790 0.00366 0.01762 70 2S 0.06250 0.03460 0.03955 -0.05088 -0.01518 71 2PX -0.00139 -0.01054 -0.00824 -0.01940 -0.00315 72 2PY -0.05168 -0.01356 -0.15190 0.00809 -0.08733 73 2PZ 0.06297 0.00186 0.10594 0.11011 0.20794 74 3S -0.37625 -0.07376 -0.11172 -1.05646 -1.57401 75 3PX -0.12187 0.05304 -0.14126 -0.02832 0.03612 76 3PY -0.15683 0.00011 -0.66959 0.07079 -0.27793 77 3PZ 0.16860 0.02966 0.58289 0.29180 0.74186 78 4XX 0.05273 0.00286 0.06772 -0.02677 0.07487 79 4YY 0.12967 0.01314 0.44957 0.02886 0.22504 80 4ZZ -0.14923 -0.01038 -0.50164 0.01793 -0.26330 81 4XY -0.02700 -0.01349 -0.00514 0.05156 0.03648 82 4XZ 0.09904 -0.01806 0.01748 0.12524 0.06408 83 4YZ 0.24232 0.02061 0.21976 -0.13325 0.14008 84 10 H 1S -0.02026 0.01164 0.00096 0.00268 0.00505 85 2S 0.09729 -0.03032 -0.01219 0.07869 0.11755 86 11 H 1S -0.01676 -0.01291 -0.04098 0.12122 0.07980 87 2S 0.03399 0.04467 -0.00630 0.02493 0.03501 88 12 C 1S -0.01590 0.00581 -0.00790 -0.00366 -0.01762 89 2S -0.06250 0.03460 -0.03955 0.05088 0.01518 90 2PX 0.00139 -0.01054 0.00824 0.01940 0.00315 91 2PY -0.05168 0.01356 -0.15190 0.00809 -0.08733 92 2PZ -0.06297 0.00187 -0.10594 -0.11011 -0.20794 93 3S 0.37625 -0.07376 0.11172 1.05646 1.57401 94 3PX 0.12187 0.05303 0.14126 0.02832 -0.03612 95 3PY -0.15683 -0.00011 -0.66958 0.07079 -0.27793 96 3PZ -0.16860 0.02966 -0.58290 -0.29180 -0.74186 97 4XX -0.05273 0.00286 -0.06772 0.02677 -0.07487 98 4YY -0.12968 0.01315 -0.44957 -0.02886 -0.22504 99 4ZZ 0.14923 -0.01039 0.50164 -0.01793 0.26330 100 4XY -0.02700 0.01349 -0.00514 0.05156 0.03648 101 4XZ -0.09904 -0.01806 -0.01748 -0.12524 -0.06408 102 4YZ 0.24232 -0.02061 0.21975 -0.13325 0.14008 103 13 H 1S 0.02026 0.01164 -0.00096 -0.00268 -0.00505 104 2S -0.09729 -0.03032 0.01219 -0.07869 -0.11755 105 14 H 1S 0.01676 -0.01291 0.04098 -0.12122 -0.07980 106 2S -0.03399 0.04467 0.00630 -0.02493 -0.03501 107 15 C 1S 0.00000 -0.07629 0.00000 0.00000 0.00000 108 2S 0.00000 0.19493 0.00000 0.00000 0.00000 109 2PX 0.00000 0.25597 0.00000 0.00000 0.00000 110 2PY -0.14788 0.00000 0.05890 -0.54058 -0.33452 111 2PZ 0.00000 -0.26493 0.00000 0.00000 0.00000 112 3S 0.00001 1.89894 0.00000 0.00000 -0.00001 113 3PX 0.00000 0.28309 0.00000 0.00000 0.00000 114 3PY -0.23474 0.00000 0.11391 -0.46322 -0.22840 115 3PZ 0.00000 -0.24981 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.49460 0.00000 0.00000 0.00000 117 4YY 0.00000 0.83677 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.46488 0.00000 0.00000 0.00000 119 4XY -0.23086 0.00000 0.11442 -0.44277 -0.30962 120 4XZ 0.00000 -0.05344 0.00000 0.00000 0.00000 121 4YZ 0.09903 0.00000 -0.04911 0.39341 0.17737 122 16 C 1S 0.00544 -0.01327 -0.01607 0.06757 0.08451 123 2S 0.01921 -0.02282 -0.10043 0.58063 0.82197 124 2PX -0.04787 -0.15081 0.17180 -0.01159 -0.06246 125 2PY -0.02275 0.08632 0.08686 0.10095 -0.00076 126 2PZ -0.02328 0.02239 0.02633 0.02420 -0.00571 127 3S -0.16241 0.39685 0.68067 -3.74249 -4.77381 128 3PX -0.02818 -0.16665 0.72281 -0.08755 -0.21868 129 3PY 0.11966 0.07405 0.46688 1.05508 1.15127 130 3PZ 0.25606 0.13159 0.50787 -1.29957 -1.99310 131 4XX -0.22852 0.04967 0.24237 0.04181 -0.20504 132 4YY 0.18054 0.05051 -0.33898 -0.23204 0.03600 133 4ZZ 0.10627 -0.10208 0.06824 0.11401 0.01131 134 4XY -0.30687 -0.22767 0.25936 0.14114 -0.20957 135 4XZ -0.04045 -0.12454 0.37663 0.06760 -0.12740 136 4YZ 0.11529 0.07078 0.08963 0.08690 0.08159 137 17 C 1S -0.00544 -0.01327 0.01607 -0.06757 -0.08451 138 2S -0.01921 -0.02282 0.10043 -0.58063 -0.82197 139 2PX 0.04787 -0.15081 -0.17180 0.01158 0.06246 140 2PY -0.02275 -0.08632 0.08686 0.10094 -0.00076 141 2PZ 0.02328 0.02239 -0.02632 -0.02420 0.00571 142 3S 0.16241 0.39686 -0.68067 3.74249 4.77382 143 3PX 0.02818 -0.16665 -0.72281 0.08755 0.21867 144 3PY 0.11966 -0.07405 0.46688 1.05508 1.15127 145 3PZ -0.25606 0.13159 -0.50787 1.29957 1.99310 146 4XX 0.22852 0.04967 -0.24237 -0.04181 0.20504 147 4YY -0.18054 0.05051 0.33898 0.23203 -0.03600 148 4ZZ -0.10627 -0.10208 -0.06824 -0.11401 -0.01131 149 4XY -0.30687 0.22767 0.25937 0.14114 -0.20957 150 4XZ 0.04045 -0.12454 -0.37663 -0.06760 0.12739 151 4YZ 0.11529 -0.07079 0.08963 0.08690 0.08159 152 18 H 1S 0.00000 0.05362 0.00000 0.00000 0.00000 153 2S 0.00000 -0.23700 0.00000 0.00000 0.00000 154 19 H 1S 0.03002 0.01609 0.02136 0.03448 0.02108 155 2S 0.11092 -0.03121 0.06913 -0.22559 -0.36507 156 20 H 1S -0.03002 0.01609 -0.02136 -0.03448 -0.02108 157 2S -0.11092 -0.03121 -0.06913 0.22559 0.36507 158 21 H 1S 0.00000 0.05647 0.00000 0.00000 0.00000 159 2S 0.00000 -0.25914 0.00000 0.00000 0.00000 160 22 O 1S 0.00398 0.05231 0.00053 0.02751 0.01091 161 2S 0.09159 0.50610 -0.00937 0.52092 0.43716 162 2PX -0.01814 -0.02653 -0.01016 0.00854 -0.00012 163 2PY 0.02963 -0.03096 -0.00548 -0.00240 0.04022 164 2PZ -0.00438 0.01066 0.00310 0.01926 0.01378 165 3S -0.22266 -1.82087 0.03066 -1.79868 -1.59748 166 3PX 0.21146 0.10321 -0.08453 -0.20143 -0.32805 167 3PY -0.28326 -0.53426 0.03646 -0.58928 -0.58256 168 3PZ -0.07004 -0.21940 0.13369 -0.21796 -0.12574 169 4XX 0.25356 -0.12706 -0.15255 0.02688 0.08823 170 4YY -0.23349 0.24387 0.11418 -0.19443 -0.22236 171 4ZZ -0.03335 0.11945 0.03229 0.19256 0.07452 172 4XY -0.05435 0.37828 -0.04462 0.24105 -0.01863 173 4XZ 0.05170 0.47355 0.04799 0.11629 0.03413 174 4YZ -0.00212 -0.35220 0.01095 -0.27771 -0.11872 175 23 O 1S -0.00398 0.05231 -0.00053 -0.02751 -0.01091 176 2S -0.09158 0.50610 0.00937 -0.52092 -0.43716 177 2PX 0.01814 -0.02653 0.01016 -0.00854 0.00012 178 2PY 0.02963 0.03096 -0.00548 -0.00240 0.04022 179 2PZ 0.00438 0.01066 -0.00310 -0.01926 -0.01378 180 3S 0.22264 -1.82087 -0.03067 1.79868 1.59748 181 3PX -0.21146 0.10321 0.08453 0.20143 0.32804 182 3PY -0.28326 0.53426 0.03646 -0.58928 -0.58256 183 3PZ 0.07004 -0.21940 -0.13369 0.21796 0.12574 184 4XX -0.25356 -0.12706 0.15255 -0.02688 -0.08823 185 4YY 0.23349 0.24387 -0.11418 0.19443 0.22236 186 4ZZ 0.03335 0.11945 -0.03229 -0.19256 -0.07452 187 4XY -0.05435 -0.37828 -0.04462 0.24105 -0.01863 188 4XZ -0.05170 0.47355 -0.04799 -0.11629 -0.03413 189 4YZ -0.00212 0.35220 0.01095 -0.27771 -0.11872 176 177 178 179 180 V V V V V Eigenvalues -- 2.91332 2.99837 3.15198 3.99748 4.17102 1 1 C 1S -0.00802 -0.06249 0.09567 -0.02608 -0.16803 2 2S -0.15013 -0.43365 1.36035 0.05426 0.84564 3 2PX 0.04003 0.14084 0.00495 -0.03434 -0.00028 4 2PY 0.03528 -0.00506 -0.12817 0.01461 0.01372 5 2PZ 0.02468 -0.14569 0.17643 -0.02832 0.01750 6 3S 0.69164 2.91459 -5.83782 0.44556 0.66671 7 3PX 0.12419 0.00571 0.64308 0.09770 0.01562 8 3PY -0.35162 -1.25426 2.84588 -0.24063 -0.19924 9 3PZ -0.15120 0.04266 0.06290 -0.08572 -0.05686 10 4XX -0.02356 0.39140 -0.36450 -0.02469 -0.53665 11 4YY 0.00647 -0.28320 0.02211 -0.06994 -0.68893 12 4ZZ 0.05668 -0.06635 -0.08219 -0.06744 -0.47922 13 4XY -0.13048 -0.09194 0.02649 -0.02065 0.00370 14 4XZ -0.14264 -0.24790 0.08581 0.01797 0.00625 15 4YZ 0.03443 -0.01231 -0.11551 0.03715 -0.01574 16 2 H 1S 0.01193 0.10845 -0.04963 0.01231 0.11117 17 2S 0.10797 0.10155 -0.56653 0.08377 -0.10485 18 3 C 1S 0.02353 0.04343 -0.05416 -0.05782 -0.10962 19 2S 0.13290 0.16610 -0.18601 0.56814 0.81829 20 2PX 0.04381 0.01562 -0.10147 -0.00118 -0.01154 21 2PY -0.04045 0.05468 0.05719 -0.03838 -0.04000 22 2PZ -0.02474 -0.02489 0.08237 -0.01488 0.00875 23 3S -0.57732 -2.56705 3.83471 -0.19319 0.04564 24 3PX 0.34490 1.25677 -1.81054 0.22864 0.12874 25 3PY -0.00469 0.83552 -1.28591 0.01291 0.06195 26 3PZ -0.08469 -0.68469 0.73593 -0.04027 -0.07271 27 4XX -0.12516 0.04332 0.09278 -0.31868 -0.42584 28 4YY 0.03482 -0.13822 -0.09436 -0.25407 -0.42833 29 4ZZ 0.09298 0.08574 -0.09983 -0.22741 -0.44494 30 4XY 0.03679 0.59320 -0.21604 -0.00096 -0.04247 31 4XZ 0.05310 0.16882 -0.14925 0.01463 -0.00145 32 4YZ 0.00119 -0.32198 0.08982 0.00216 0.02656 33 4 H 1S 0.02633 -0.30515 0.12994 0.04832 0.06063 34 2S -0.07341 -0.28961 0.48759 -0.11460 -0.13869 35 5 C 1S 0.02353 -0.04343 0.05416 -0.05782 -0.10962 36 2S 0.13290 -0.16610 0.18601 0.56814 0.81828 37 2PX 0.04381 -0.01562 0.10147 -0.00118 -0.01154 38 2PY 0.04045 0.05468 0.05719 0.03838 0.04000 39 2PZ -0.02474 0.02489 -0.08237 -0.01488 0.00875 40 3S -0.57730 2.56705 -3.83471 -0.19319 0.04566 41 3PX 0.34489 -1.25677 1.81053 0.22864 0.12873 42 3PY 0.00471 0.83552 -1.28591 -0.01290 -0.06194 43 3PZ -0.08469 0.68469 -0.73594 -0.04027 -0.07270 44 4XX -0.12516 -0.04332 -0.09278 -0.31868 -0.42583 45 4YY 0.03482 0.13822 0.09436 -0.25407 -0.42832 46 4ZZ 0.09298 -0.08574 0.09983 -0.22741 -0.44494 47 4XY -0.03679 0.59320 -0.21604 0.00096 0.04247 48 4XZ 0.05310 -0.16882 0.14925 0.01463 -0.00145 49 4YZ -0.00119 -0.32198 0.08982 -0.00216 -0.02656 50 6 H 1S 0.02633 0.30515 -0.12994 0.04832 0.06063 51 2S -0.07341 0.28961 -0.48759 -0.11460 -0.13868 52 7 C 1S -0.00802 0.06249 -0.09567 -0.02608 -0.16803 53 2S -0.15012 0.43365 -1.36035 0.05426 0.84564 54 2PX 0.04003 -0.14084 -0.00495 -0.03434 -0.00028 55 2PY -0.03528 -0.00506 -0.12817 -0.01461 -0.01371 56 2PZ 0.02468 0.14569 -0.17643 -0.02832 0.01750 57 3S 0.69161 -2.91459 5.83781 0.44556 0.66668 58 3PX 0.12420 -0.00571 -0.64308 0.09770 0.01562 59 3PY 0.35160 -1.25426 2.84588 0.24062 0.19922 60 3PZ -0.15121 -0.04267 -0.06290 -0.08571 -0.05686 61 4XX -0.02356 -0.39140 0.36450 -0.02469 -0.53665 62 4YY 0.00647 0.28320 -0.02211 -0.06994 -0.68893 63 4ZZ 0.05668 0.06635 0.08219 -0.06744 -0.47922 64 4XY 0.13048 -0.09194 0.02649 0.02065 -0.00370 65 4XZ -0.14264 0.24790 -0.08581 0.01797 0.00625 66 4YZ -0.03443 -0.01231 -0.11551 -0.03715 0.01574 67 8 H 1S 0.01193 -0.10845 0.04963 0.01231 0.11117 68 2S 0.10797 -0.10155 0.56653 0.08377 -0.10485 69 9 C 1S -0.00827 -0.00092 -0.01034 0.04048 -0.23596 70 2S 0.00817 -0.06139 0.20125 -0.31491 1.41773 71 2PX -0.02696 -0.01277 0.00464 0.00831 0.00116 72 2PY -0.01799 -0.02129 0.01723 0.03408 -0.02824 73 2PZ 0.02275 0.08442 -0.19567 0.00120 0.01344 74 3S 0.01801 -0.70661 1.54938 -0.14773 0.70179 75 3PX 0.04191 0.06450 0.14348 -0.10424 -0.00790 76 3PY 0.04980 -0.02690 -0.08060 -0.04490 0.08601 77 3PZ 0.04104 0.17465 -0.43032 0.00294 0.09953 78 4XX 0.01573 -0.00475 -0.08416 0.17993 -0.94005 79 4YY -0.03915 0.00953 -0.01137 0.16069 -0.80885 80 4ZZ -0.03581 0.00493 -0.02100 0.16679 -0.90885 81 4XY 0.02683 0.04915 -0.06700 0.00252 -0.00245 82 4XZ 0.05602 -0.01609 -0.06605 0.03077 -0.00918 83 4YZ 0.00863 0.05333 -0.04213 -0.01030 -0.04346 84 10 H 1S -0.04697 -0.00128 -0.00444 -0.01140 0.09400 85 2S -0.02741 0.04156 -0.18510 0.08734 -0.24475 86 11 H 1S 0.02467 0.05142 -0.08183 -0.00292 0.08631 87 2S -0.00930 0.09092 0.01262 -0.01129 -0.24261 88 12 C 1S -0.00827 0.00092 0.01034 0.04048 -0.23596 89 2S 0.00817 0.06139 -0.20125 -0.31491 1.41773 90 2PX -0.02696 0.01277 -0.00464 0.00831 0.00116 91 2PY 0.01799 -0.02129 0.01723 -0.03408 0.02824 92 2PZ 0.02275 -0.08442 0.19567 0.00120 0.01344 93 3S 0.01802 0.70660 -1.54938 -0.14773 0.70180 94 3PX 0.04191 -0.06450 -0.14348 -0.10424 -0.00791 95 3PY -0.04980 -0.02690 -0.08060 0.04490 -0.08601 96 3PZ 0.04103 -0.17465 0.43032 0.00294 0.09952 97 4XX 0.01573 0.00475 0.08416 0.17993 -0.94005 98 4YY -0.03915 -0.00953 0.01137 0.16069 -0.80885 99 4ZZ -0.03580 -0.00493 0.02100 0.16679 -0.90884 100 4XY -0.02683 0.04915 -0.06700 -0.00252 0.00245 101 4XZ 0.05602 0.01609 0.06605 0.03077 -0.00918 102 4YZ -0.00863 0.05333 -0.04213 0.01030 0.04346 103 13 H 1S -0.04697 0.00128 0.00444 -0.01140 0.09400 104 2S -0.02741 -0.04156 0.18510 0.08734 -0.24474 105 14 H 1S 0.02467 -0.05142 0.08183 -0.00292 0.08631 106 2S -0.00930 -0.09092 -0.01262 -0.01129 -0.24261 107 15 C 1S -0.06347 0.00000 0.00000 -0.12735 0.01715 108 2S 0.04465 0.00000 0.00000 1.10455 -0.00004 109 2PX 0.20922 0.00000 0.00000 -0.13371 0.01877 110 2PY 0.00000 -0.38385 -0.13164 0.00000 0.00000 111 2PZ -0.22479 0.00000 0.00000 0.09622 0.00422 112 3S 1.82234 0.00000 0.00000 -1.93969 -0.07204 113 3PX 0.41638 0.00000 0.00000 -0.60046 -0.08892 114 3PY 0.00000 -0.43951 -0.66514 0.00000 0.00000 115 3PZ -0.37200 0.00000 0.00000 0.62038 -0.06227 116 4XX -0.17700 0.00000 0.00000 -0.61109 0.04418 117 4YY 0.28936 0.00000 0.00000 -0.46192 0.00731 118 4ZZ -0.09332 0.00000 0.00000 -0.60106 0.04914 119 4XY 0.00000 -0.32785 -0.17209 0.00000 0.00000 120 4XZ -0.20766 0.00000 0.00000 0.05066 0.03035 121 4YZ 0.00000 0.29411 0.20450 0.00000 0.00000 122 16 C 1S 0.05440 0.02729 -0.13251 -0.05643 -0.14218 123 2S -0.09099 0.54691 -0.96689 0.56044 0.89721 124 2PX 0.36248 -0.13109 -0.27739 0.04876 0.03266 125 2PY -0.11296 0.11409 0.13220 -0.06372 -0.02435 126 2PZ -0.13152 0.11784 0.09163 -0.03041 -0.00782 127 3S -1.35211 -2.27810 7.13130 -0.89842 0.30368 128 3PX 0.63261 -0.30666 -0.47521 0.44228 -0.11772 129 3PY -0.23016 0.99124 -1.09752 -0.07430 0.04593 130 3PZ -0.45857 -1.23718 3.06484 -0.31144 -0.08650 131 4XX -0.32950 0.26626 0.55777 -0.30625 -0.59010 132 4YY 0.22212 -0.37708 -0.25279 -0.19864 -0.49091 133 4ZZ 0.17206 -0.06675 -0.07084 -0.23529 -0.58485 134 4XY 0.25155 -0.10228 -0.16660 -0.04863 0.05388 135 4XZ 0.46292 -0.06545 -0.30388 0.04498 0.03255 136 4YZ -0.09919 -0.01792 0.08132 0.01973 0.02237 137 17 C 1S 0.05439 -0.02729 0.13251 -0.05643 -0.14218 138 2S -0.09100 -0.54691 0.96689 0.56043 0.89719 139 2PX 0.36249 0.13110 0.27739 0.04876 0.03266 140 2PY 0.11296 0.11409 0.13220 0.06372 0.02435 141 2PZ -0.13152 -0.11784 -0.09163 -0.03041 -0.00782 142 3S -1.35208 2.27810 -7.13130 -0.89842 0.30373 143 3PX 0.63261 0.30666 0.47521 0.44228 -0.11773 144 3PY 0.23017 0.99124 -1.09751 0.07431 -0.04592 145 3PZ -0.45855 1.23718 -3.06484 -0.31144 -0.08648 146 4XX -0.32950 -0.26626 -0.55777 -0.30625 -0.59010 147 4YY 0.22212 0.37708 0.25279 -0.19864 -0.49090 148 4ZZ 0.17205 0.06675 0.07084 -0.23529 -0.58485 149 4XY -0.25155 -0.10228 -0.16660 0.04863 -0.05388 150 4XZ 0.46292 0.06545 0.30388 0.04498 0.03255 151 4YZ 0.09919 -0.01792 0.08132 -0.01973 -0.02237 152 18 H 1S -0.01208 0.00000 0.00000 0.22545 -0.02343 153 2S -0.08455 0.00000 0.00000 0.00356 -0.02837 154 19 H 1S -0.03250 -0.05187 0.02803 0.06800 0.06706 155 2S 0.02872 -0.37922 0.46230 -0.02425 -0.18251 156 20 H 1S -0.03250 0.05187 -0.02803 0.06800 0.06706 157 2S 0.02872 0.37922 -0.46230 -0.02425 -0.18250 158 21 H 1S -0.08966 0.00000 0.00000 0.23539 -0.00710 159 2S -0.07196 0.00000 0.00000 -0.09893 0.11167 160 22 O 1S -0.01288 0.00948 0.01382 -0.37145 0.03886 161 2S -0.20556 0.19864 -0.70950 -0.40099 0.00132 162 2PX -0.07002 -0.00062 -0.04027 -0.05691 0.03464 163 2PY 0.05355 -0.00048 0.02271 -0.11421 0.02379 164 2PZ 0.03148 0.03391 -0.00033 0.00226 -0.01315 165 3S 0.60725 -0.82405 2.29757 4.56362 -0.37991 166 3PX 1.25469 0.15741 1.75446 0.29598 0.01146 167 3PY -0.33006 -0.37040 0.20591 0.90034 -0.02224 168 3PZ -0.66084 -0.42550 -0.56561 0.02134 0.01268 169 4XX 0.52297 0.10011 0.65469 -1.10800 0.19142 170 4YY -0.42186 -0.22546 -0.18263 -1.12354 0.12756 171 4ZZ -0.09182 0.13386 -0.03633 -1.27145 0.14475 172 4XY 0.53250 0.24998 0.39281 -0.03154 0.04466 173 4XZ -0.27199 -0.14974 -0.21156 -0.10860 -0.05769 174 4YZ -0.32455 -0.24922 -0.19771 0.09553 -0.00701 175 23 O 1S -0.01288 -0.00948 -0.01382 -0.37145 0.03886 176 2S -0.20556 -0.19864 0.70950 -0.40099 0.00132 177 2PX -0.07002 0.00062 0.04027 -0.05691 0.03464 178 2PY -0.05355 -0.00048 0.02270 0.11421 -0.02379 179 2PZ 0.03148 -0.03391 0.00033 0.00226 -0.01315 180 3S 0.60725 0.82405 -2.29756 4.56362 -0.37986 181 3PX 1.25469 -0.15741 -1.75446 0.29598 0.01147 182 3PY 0.33006 -0.37040 0.20591 -0.90034 0.02223 183 3PZ -0.66083 0.42550 0.56561 0.02134 0.01268 184 4XX 0.52297 -0.10011 -0.65469 -1.10800 0.19141 185 4YY -0.42186 0.22546 0.18263 -1.12354 0.12754 186 4ZZ -0.09181 -0.13386 0.03633 -1.27146 0.14474 187 4XY -0.53250 0.24998 0.39281 0.03154 -0.04466 188 4XZ -0.27199 0.14974 0.21156 -0.10860 -0.05769 189 4YZ 0.32455 -0.24922 -0.19771 -0.09553 0.00701 181 182 183 184 185 V V V V V Eigenvalues -- 4.18461 4.26441 4.28145 4.41681 4.42835 1 1 C 1S 0.07210 -0.00005 0.07220 0.02292 -0.14186 2 2S 0.58992 0.01368 -0.54834 -0.08769 0.11389 3 2PX 0.05134 -0.03277 0.05394 -0.00765 0.03040 4 2PY -0.04524 0.01583 -0.00988 0.01350 0.08823 5 2PZ 0.07158 0.02822 0.00996 0.02858 0.00857 6 3S -3.23555 0.08737 -0.17973 -0.08202 1.16811 7 3PX 0.34354 0.00809 -0.20106 -0.00583 0.07117 8 3PY 1.72904 -0.10785 -0.12318 -0.10210 -0.72459 9 3PZ -0.15174 0.00213 0.07181 -0.22088 -0.09471 10 4XX -0.13718 -0.08351 0.32229 0.02087 -0.33736 11 4YY 0.02001 0.00129 0.31393 0.08907 -0.35498 12 4ZZ -0.00222 0.03029 0.34321 0.11994 -0.32025 13 4XY -0.00984 0.04935 -0.05060 -0.02134 -0.05712 14 4XZ 0.00485 0.03715 -0.09277 -0.02017 -0.05379 15 4YZ -0.02303 -0.05337 -0.03520 -0.05122 0.01243 16 2 H 1S -0.03698 0.00122 -0.02170 0.00415 0.06169 17 2S -0.36831 0.04422 0.12103 0.08758 0.13803 18 3 C 1S 0.04240 0.25842 -0.18550 0.06850 -0.27292 19 2S -0.67834 -1.46736 1.05274 -0.32341 1.37635 20 2PX -0.02549 -0.06902 0.06365 -0.02262 0.09332 21 2PY -0.07497 0.04254 -0.04710 -0.00003 0.22346 22 2PZ 0.03480 0.03040 -0.03116 0.00882 -0.04322 23 3S 2.24684 -0.81426 0.72891 -0.29666 1.59631 24 3PX -1.23881 0.21317 -0.16475 0.12450 -0.11255 25 3PY -0.97477 0.08049 0.04349 0.03414 -0.53623 26 3PZ 0.47015 -0.10853 0.03729 -0.06764 -0.00085 27 4XX 0.34180 1.00076 -0.70213 0.26447 -0.99162 28 4YY 0.36376 0.91162 -0.65478 0.22693 -1.24299 29 4ZZ 0.23276 0.96950 -0.74003 0.22663 -1.00884 30 4XY -0.01441 0.01385 0.01693 0.02087 -0.01508 31 4XZ -0.05892 -0.00081 0.04832 0.03344 0.00623 32 4YZ 0.01992 0.00031 0.00348 0.01065 0.01954 33 4 H 1S 0.02209 -0.13580 0.07488 -0.03459 0.11746 34 2S 0.46731 0.12102 -0.12200 -0.00195 -0.13933 35 5 C 1S -0.04240 0.25842 -0.18550 0.06850 0.27292 36 2S 0.67835 -1.46737 1.05274 -0.32340 -1.37635 37 2PX 0.02549 -0.06902 0.06365 -0.02262 -0.09332 38 2PY -0.07497 -0.04254 0.04710 0.00003 0.22346 39 2PZ -0.03480 0.03040 -0.03116 0.00882 0.04322 40 3S -2.24684 -0.81425 0.72891 -0.29665 -1.59632 41 3PX 1.23882 0.21317 -0.16476 0.12450 0.11255 42 3PY -0.97477 -0.08049 -0.04349 -0.03414 -0.53623 43 3PZ -0.47016 -0.10853 0.03730 -0.06764 0.00085 44 4XX -0.34180 1.00076 -0.70213 0.26446 0.99162 45 4YY -0.36377 0.91162 -0.65478 0.22692 1.24299 46 4ZZ -0.23277 0.96950 -0.74003 0.22662 1.00884 47 4XY -0.01441 -0.01385 -0.01693 -0.02087 -0.01508 48 4XZ 0.05892 -0.00081 0.04832 0.03344 -0.00623 49 4YZ 0.01992 -0.00031 -0.00348 -0.01065 0.01954 50 6 H 1S -0.02209 -0.13580 0.07488 -0.03459 -0.11746 51 2S -0.46731 0.12102 -0.12199 -0.00195 0.13933 52 7 C 1S -0.07210 -0.00005 0.07220 0.02292 0.14186 53 2S -0.58992 0.01368 -0.54834 -0.08769 -0.11389 54 2PX -0.05134 -0.03277 0.05394 -0.00765 -0.03040 55 2PY -0.04524 -0.01583 0.00988 -0.01350 0.08823 56 2PZ -0.07158 0.02822 0.00996 0.02858 -0.00857 57 3S 3.23556 0.08735 -0.17974 -0.08201 -1.16811 58 3PX -0.34354 0.00809 -0.20106 -0.00583 -0.07117 59 3PY 1.72904 0.10784 0.12317 0.10211 -0.72459 60 3PZ 0.15174 0.00213 0.07181 -0.22088 0.09470 61 4XX 0.13717 -0.08351 0.32229 0.02086 0.33736 62 4YY -0.02001 0.00129 0.31393 0.08907 0.35498 63 4ZZ 0.00222 0.03029 0.34321 0.11994 0.32025 64 4XY -0.00984 -0.04935 0.05060 0.02134 -0.05711 65 4XZ -0.00485 0.03715 -0.09277 -0.02017 0.05379 66 4YZ -0.02303 0.05337 0.03520 0.05122 0.01243 67 8 H 1S 0.03699 0.00122 -0.02170 0.00415 -0.06169 68 2S 0.36831 0.04422 0.12103 0.08758 -0.13803 69 9 C 1S 0.02922 -0.14250 -0.08180 -0.19673 -0.16009 70 2S -0.35856 0.67364 0.51319 0.82370 1.04349 71 2PX 0.06034 -0.02774 0.02418 0.03161 0.03817 72 2PY -0.00542 0.00974 -0.01819 0.02938 0.05375 73 2PZ -0.06294 0.04689 0.03499 0.06804 0.04568 74 3S 1.17605 0.58223 0.25639 1.11891 0.31734 75 3PX -0.24577 0.11744 -0.12582 -0.16250 -0.33067 76 3PY -0.23053 -0.02426 0.01812 0.03174 0.11631 77 3PZ -0.61595 -0.09626 0.04904 -0.22236 0.23852 78 4XX 0.12148 -0.52820 -0.32126 -0.71644 -0.66460 79 4YY 0.19706 -0.46488 -0.28555 -0.62397 -0.72641 80 4ZZ 0.21006 -0.52571 -0.38582 -0.70717 -0.63184 81 4XY -0.01211 0.00894 0.00850 -0.00888 0.01098 82 4XZ -0.06614 -0.01766 0.04221 0.02068 -0.01893 83 4YZ 0.01435 0.00956 0.02475 0.00158 -0.04470 84 10 H 1S 0.00679 0.02024 0.03298 0.04178 0.11463 85 2S 0.13912 -0.14885 -0.02905 -0.07556 -0.12232 86 11 H 1S -0.15505 0.04577 0.02738 0.03411 0.00367 87 2S 0.06687 -0.03476 -0.16221 -0.29596 -0.28051 88 12 C 1S -0.02923 -0.14250 -0.08180 -0.19673 0.16009 89 2S 0.35858 0.67364 0.51319 0.82371 -1.04348 90 2PX -0.06035 -0.02774 0.02418 0.03161 -0.03817 91 2PY -0.00542 -0.00974 0.01819 -0.02938 0.05374 92 2PZ 0.06294 0.04689 0.03499 0.06804 -0.04568 93 3S -1.17604 0.58223 0.25639 1.11892 -0.31734 94 3PX 0.24577 0.11744 -0.12582 -0.16250 0.33067 95 3PY -0.23053 0.02426 -0.01812 -0.03174 0.11631 96 3PZ 0.61595 -0.09627 0.04904 -0.22236 -0.23852 97 4XX -0.12149 -0.52820 -0.32126 -0.71645 0.66459 98 4YY -0.19707 -0.46488 -0.28554 -0.62397 0.72640 99 4ZZ -0.21007 -0.52570 -0.38582 -0.70718 0.63184 100 4XY -0.01211 -0.00894 -0.00850 0.00888 0.01098 101 4XZ 0.06614 -0.01766 0.04221 0.02068 0.01893 102 4YZ 0.01435 -0.00956 -0.02475 -0.00158 -0.04470 103 13 H 1S -0.00679 0.02024 0.03298 0.04178 -0.11463 104 2S -0.13912 -0.14885 -0.02905 -0.07557 0.12232 105 14 H 1S 0.15505 0.04577 0.02738 0.03411 -0.00367 106 2S -0.06688 -0.03476 -0.16221 -0.29596 0.28051 107 15 C 1S 0.00000 -0.28006 -0.26199 0.27103 0.00000 108 2S 0.00001 1.66631 1.37479 -1.49127 -0.00001 109 2PX 0.00000 -0.09045 -0.08108 0.04316 0.00000 110 2PY 0.08549 0.00000 0.00000 0.00000 0.03102 111 2PZ 0.00000 0.09103 0.06442 -0.00442 0.00000 112 3S 0.00000 0.93863 1.42593 -2.36367 -0.00001 113 3PX 0.00000 -0.11303 0.15986 -0.34479 0.00000 114 3PY 0.31979 0.00000 0.00000 0.00000 0.21723 115 3PZ 0.00000 0.08857 -0.03216 0.11649 0.00000 116 4XX 0.00000 -1.09755 -0.95542 1.07060 0.00001 117 4YY -0.00001 -1.18758 -1.10647 1.18149 0.00001 118 4ZZ 0.00000 -1.11892 -1.00397 1.00328 0.00000 119 4XY -0.02209 0.00000 0.00000 0.00000 0.00492 120 4XZ 0.00000 0.04967 0.00297 -0.02954 0.00000 121 4YZ 0.11622 0.00000 0.00000 0.00000 0.03413 122 16 C 1S 0.05711 -0.00239 0.22186 0.18514 -0.05710 123 2S -1.31274 0.07974 -1.00165 -0.91529 0.36799 124 2PX -0.11020 -0.00752 -0.02080 0.00661 -0.03684 125 2PY -0.03961 -0.03456 -0.02483 -0.03104 0.01729 126 2PZ 0.06101 0.02277 0.05863 0.06362 -0.00911 127 3S 4.33291 -0.13006 -0.82070 -1.17935 0.38428 128 3PX -0.97354 0.27405 -0.18684 0.17014 -0.82376 129 3PY -0.73229 0.07283 0.14298 -0.05341 0.10633 130 3PZ 1.81430 -0.24974 -0.16950 -0.31803 0.19742 131 4XX 0.61840 -0.01699 0.81705 0.75747 -0.23640 132 4YY 0.53119 -0.02179 0.70702 0.63806 -0.23759 133 4ZZ 0.46935 -0.04349 0.83280 0.70039 -0.23043 134 4XY 0.03001 -0.01276 -0.04141 -0.03842 0.07128 135 4XZ -0.06348 0.04647 -0.02843 -0.02218 0.00575 136 4YZ -0.03032 -0.00476 -0.00910 -0.01327 0.02562 137 17 C 1S -0.05711 -0.00239 0.22186 0.18514 0.05710 138 2S 1.31274 0.07974 -1.00165 -0.91529 -0.36800 139 2PX 0.11020 -0.00752 -0.02080 0.00661 0.03684 140 2PY -0.03961 0.03456 0.02483 0.03104 0.01729 141 2PZ -0.06101 0.02277 0.05863 0.06362 0.00911 142 3S -4.33291 -0.13004 -0.82068 -1.17935 -0.38430 143 3PX 0.97354 0.27405 -0.18684 0.17013 0.82376 144 3PY -0.73229 -0.07283 -0.14298 0.05341 0.10633 145 3PZ -1.81430 -0.24973 -0.16949 -0.31803 -0.19743 146 4XX -0.61840 -0.01698 0.81706 0.75747 0.23640 147 4YY -0.53120 -0.02178 0.70702 0.63806 0.23760 148 4ZZ -0.46936 -0.04349 0.83280 0.70038 0.23044 149 4XY 0.03001 0.01276 0.04141 0.03842 0.07129 150 4XZ 0.06348 0.04647 -0.02843 -0.02218 -0.00575 151 4YZ -0.03032 0.00476 0.00910 0.01327 0.02562 152 18 H 1S 0.00000 0.08687 0.05375 -0.01201 0.00000 153 2S 0.00000 -0.29750 -0.25181 0.28896 0.00000 154 19 H 1S -0.13217 -0.02647 -0.09636 -0.05835 0.03418 155 2S 0.38349 -0.08723 0.12838 0.10226 -0.06690 156 20 H 1S 0.13217 -0.02648 -0.09636 -0.05835 -0.03418 157 2S -0.38349 -0.08722 0.12839 0.10226 0.06690 158 21 H 1S 0.00000 0.11003 0.04691 0.04905 0.00000 159 2S 0.00000 -0.30643 -0.31355 0.42648 0.00000 160 22 O 1S -0.38871 -0.02446 0.04776 -0.18634 -0.15432 161 2S -0.66250 -0.14479 0.01374 -0.21409 -0.24875 162 2PX -0.09422 -0.02597 -0.03487 -0.04215 -0.06267 163 2PY -0.16315 0.01484 0.02317 -0.09802 -0.07038 164 2PZ -0.00541 0.02236 0.01733 -0.00893 0.01027 165 3S 5.41860 0.50423 -0.57311 2.61814 2.09408 166 3PX 1.14916 0.08972 -0.09495 0.18429 0.30547 167 3PY 0.80515 0.23413 0.01203 0.36944 0.26942 168 3PZ -0.26571 0.00394 0.09378 0.05303 -0.08947 169 4XX -1.04096 -0.04874 0.05648 -0.67285 -0.49394 170 4YY -1.24229 0.07199 0.31231 -0.66937 -0.50113 171 4ZZ -1.37935 -0.09865 0.12849 -0.65322 -0.53752 172 4XY 0.16624 -0.07311 -0.12615 0.05090 0.01268 173 4XZ -0.20749 -0.05763 0.04101 0.09220 -0.02607 174 4YZ -0.03151 0.09939 0.10165 -0.03608 0.01238 175 23 O 1S 0.38871 -0.02446 0.04776 -0.18634 0.15431 176 2S 0.66249 -0.14479 0.01373 -0.21409 0.24875 177 2PX 0.09422 -0.02597 -0.03487 -0.04215 0.06267 178 2PY -0.16315 -0.01484 -0.02317 0.09802 -0.07038 179 2PZ 0.00541 0.02236 0.01733 -0.00893 -0.01027 180 3S -5.41860 0.50425 -0.57308 2.61816 -2.09405 181 3PX -1.14916 0.08972 -0.09494 0.18429 -0.30546 182 3PY 0.80514 -0.23414 -0.01203 -0.36944 0.26942 183 3PZ 0.26571 0.00393 0.09378 0.05303 0.08947 184 4XX 1.04096 -0.04874 0.05648 -0.67286 0.49394 185 4YY 1.24229 0.07199 0.31231 -0.66937 0.50113 186 4ZZ 1.37935 -0.09865 0.12848 -0.65322 0.53751 187 4XY 0.16624 0.07311 0.12614 -0.05090 0.01268 188 4XZ 0.20749 -0.05763 0.04101 0.09220 0.02607 189 4YZ -0.03151 -0.09939 -0.10165 0.03608 0.01238 186 187 188 189 V V V V Eigenvalues -- 4.55718 4.56501 4.70947 5.02851 1 1 C 1S -0.31981 -0.07586 0.18604 0.45067 2 2S 1.59804 0.12726 -0.66386 -0.48929 3 2PX 0.02158 0.03982 -0.05094 0.03543 4 2PY 0.07979 0.05912 -0.10248 -0.25091 5 2PZ -0.00633 -0.02658 -0.04618 0.09276 6 3S 2.51964 1.10089 -1.40330 -8.01848 7 3PX -0.20055 -0.00413 -0.34795 0.62233 8 3PY -0.25820 -0.69821 0.46707 3.18336 9 3PZ 0.10356 -0.12452 -0.12279 -0.14597 10 4XX -1.24129 -0.28642 0.63956 1.21338 11 4YY -1.19900 -0.23420 0.62248 1.25273 12 4ZZ -1.25814 -0.11867 0.68529 1.27613 13 4XY 0.00015 0.05742 -0.01880 -0.00665 14 4XZ -0.02899 0.07647 -0.08271 0.03298 15 4YZ -0.01196 -0.04834 -0.05769 0.01176 16 2 H 1S 0.02578 0.05931 -0.04800 -0.06368 17 2S -0.30044 0.12860 0.03797 -0.31318 18 3 C 1S 0.01753 0.24917 -0.02581 -0.04474 19 2S -0.17509 -0.94197 0.19184 0.08911 20 2PX -0.03148 -0.09801 -0.00773 -0.04524 21 2PY 0.02192 -0.16094 0.01150 -0.00805 22 2PZ 0.01354 0.04478 -0.01791 0.04861 23 3S -0.41409 -3.61591 0.70099 3.83966 24 3PX 0.12161 1.09811 -0.28597 -1.64827 25 3PY -0.05574 1.27490 0.05352 -1.13912 26 3PZ -0.06884 -0.55889 0.11557 0.79383 27 4XX 0.16110 0.85315 -0.10906 -0.17501 28 4YY 0.07332 1.06675 -0.16857 -0.11472 29 4ZZ 0.10494 0.82764 -0.13298 -0.12240 30 4XY -0.08704 -0.04961 0.07406 0.06287 31 4XZ -0.02758 0.00087 0.07017 -0.00701 32 4YZ 0.04722 0.03956 -0.00467 -0.04250 33 4 H 1S 0.03445 -0.13012 -0.00590 0.04647 34 2S 0.00455 -0.22908 -0.00252 0.44796 35 5 C 1S 0.01753 -0.24917 0.02581 0.04474 36 2S -0.17509 0.94197 -0.19184 -0.08911 37 2PX -0.03148 0.09801 0.00773 0.04524 38 2PY -0.02193 -0.16094 0.01150 -0.00805 39 2PZ 0.01354 -0.04478 0.01791 -0.04861 40 3S -0.41407 3.61591 -0.70099 -3.83966 41 3PX 0.12160 -1.09811 0.28597 1.64827 42 3PY 0.05575 1.27490 0.05352 -1.13912 43 3PZ -0.06884 0.55889 -0.11557 -0.79383 44 4XX 0.16110 -0.85315 0.10906 0.17501 45 4YY 0.07331 -1.06675 0.16857 0.11472 46 4ZZ 0.10493 -0.82764 0.13298 0.12240 47 4XY 0.08704 -0.04961 0.07406 0.06287 48 4XZ -0.02758 -0.00087 -0.07017 0.00701 49 4YZ -0.04722 0.03956 -0.00467 -0.04250 50 6 H 1S 0.03445 0.13012 0.00590 -0.04647 51 2S 0.00455 0.22908 0.00252 -0.44796 52 7 C 1S -0.31981 0.07587 -0.18604 -0.45067 53 2S 1.59804 -0.12727 0.66386 0.48929 54 2PX 0.02158 -0.03982 0.05094 -0.03543 55 2PY -0.07979 0.05912 -0.10248 -0.25091 56 2PZ -0.00633 0.02658 0.04618 -0.09276 57 3S 2.51963 -1.10090 1.40330 8.01849 58 3PX -0.20055 0.00414 0.34795 -0.62234 59 3PY 0.25820 -0.69821 0.46707 3.18337 60 3PZ 0.10356 0.12452 0.12279 0.14597 61 4XX -1.24129 0.28643 -0.63956 -1.21338 62 4YY -1.19900 0.23421 -0.62248 -1.25273 63 4ZZ -1.25814 0.11868 -0.68529 -1.27613 64 4XY -0.00015 0.05742 -0.01880 -0.00665 65 4XZ -0.02899 -0.07647 0.08271 -0.03298 66 4YZ 0.01196 -0.04834 -0.05769 0.01176 67 8 H 1S 0.02578 -0.05931 0.04800 0.06368 68 2S -0.30044 -0.12859 -0.03797 0.31318 69 9 C 1S 0.09603 -0.27613 -0.21694 -0.01115 70 2S -0.49345 1.20934 0.73171 0.03200 71 2PX 0.00418 -0.02843 0.01812 0.00472 72 2PY 0.00687 0.05021 0.01393 -0.00974 73 2PZ -0.01641 0.09353 0.04926 -0.17020 74 3S -1.02467 2.10188 2.89815 2.59885 75 3PX -0.01835 0.33300 -0.26467 0.15894 76 3PY -0.12710 -0.36249 -0.55703 -0.11023 77 3PZ 0.21936 -0.10853 -0.46299 -0.89077 78 4XX 0.35965 -0.96177 -0.66116 -0.00335 79 4YY 0.31551 -1.12141 -0.82461 -0.02167 80 4ZZ 0.46247 -0.95842 -0.75807 -0.05742 81 4XY 0.01885 -0.01978 0.02435 -0.03708 82 4XZ 0.00147 -0.02304 0.03962 -0.02309 83 4YZ -0.07739 0.02851 0.09514 0.05868 84 10 H 1S -0.00118 -0.03981 -0.05244 -0.09007 85 2S 0.14280 -0.34460 -0.07184 -0.14794 86 11 H 1S 0.01672 0.02713 -0.08136 -0.12238 87 2S 0.09639 -0.13301 -0.32719 0.02461 88 12 C 1S 0.09603 0.27613 0.21694 0.01115 89 2S -0.49346 -1.20933 -0.73171 -0.03200 90 2PX 0.00418 0.02843 -0.01812 -0.00472 91 2PY -0.00687 0.05021 0.01393 -0.00974 92 2PZ -0.01642 -0.09353 -0.04926 0.17020 93 3S -1.02469 -2.10188 -2.89815 -2.59885 94 3PX -0.01836 -0.33300 0.26467 -0.15894 95 3PY 0.12709 -0.36249 -0.55704 -0.11023 96 3PZ 0.21936 0.10852 0.46299 0.89077 97 4XX 0.35965 0.96177 0.66116 0.00335 98 4YY 0.31552 1.12141 0.82461 0.02167 99 4ZZ 0.46248 0.95842 0.75807 0.05742 100 4XY -0.01885 -0.01978 0.02435 -0.03708 101 4XZ 0.00147 0.02304 -0.03962 0.02309 102 4YZ 0.07739 0.02851 0.09514 0.05868 103 13 H 1S -0.00118 0.03981 0.05244 0.09007 104 2S 0.14281 0.34460 0.07184 0.14794 105 14 H 1S 0.01672 -0.02713 0.08136 0.12238 106 2S 0.09639 0.13301 0.32719 -0.02461 107 15 C 1S -0.06664 0.00000 0.00000 0.00000 108 2S 0.10892 0.00000 0.00000 0.00000 109 2PX -0.05202 0.00000 0.00000 0.00000 110 2PY 0.00000 0.03167 -0.03411 0.09003 111 2PZ -0.00438 0.00000 0.00000 0.00000 112 3S 0.70549 0.00000 0.00000 0.00000 113 3PX 0.35571 0.00000 0.00000 0.00000 114 3PY 0.00000 0.13190 -0.12148 0.01917 115 3PZ 0.07099 0.00000 0.00000 0.00000 116 4XX -0.17253 0.00000 0.00000 0.00000 117 4YY -0.22115 0.00000 0.00000 0.00000 118 4ZZ -0.20243 0.00000 0.00000 0.00000 119 4XY 0.00000 0.02085 -0.00158 0.01853 120 4XZ -0.03396 0.00000 0.00000 0.00000 121 4YZ 0.00000 -0.00006 -0.02669 0.03225 122 16 C 1S 0.16801 -0.11631 0.31381 -0.27819 123 2S -0.75483 0.57789 -0.92520 0.20896 124 2PX -0.00920 -0.03627 0.05370 0.02921 125 2PY -0.01538 0.01097 -0.02815 -0.01360 126 2PZ 0.05876 0.00204 0.12607 -0.04281 127 3S -1.33215 0.53725 -3.68164 7.61956 128 3PX -0.11970 0.15289 0.30968 0.24396 129 3PY -0.04200 -0.09253 0.82820 -1.41350 130 3PZ -0.27864 -0.48504 -0.98745 2.36505 131 4XX 0.69220 -0.42975 0.99652 -0.68408 132 4YY 0.53812 -0.48354 1.10007 -0.76944 133 4ZZ 0.66599 -0.45077 1.00391 -0.73086 134 4XY 0.05657 -0.00529 -0.03729 -0.05579 135 4XZ 0.05861 0.01696 -0.04237 -0.07558 136 4YZ 0.04204 0.01339 0.02302 -0.08541 137 17 C 1S 0.16801 0.11631 -0.31381 0.27819 138 2S -0.75483 -0.57789 0.92520 -0.20896 139 2PX -0.00920 0.03627 -0.05370 -0.02921 140 2PY 0.01538 0.01097 -0.02815 -0.01360 141 2PZ 0.05876 -0.00204 -0.12607 0.04281 142 3S -1.33215 -0.53724 3.68164 -7.61955 143 3PX -0.11970 -0.15289 -0.30968 -0.24396 144 3PY 0.04200 -0.09253 0.82819 -1.41349 145 3PZ -0.27864 0.48504 0.98745 -2.36505 146 4XX 0.69220 0.42974 -0.99652 0.68408 147 4YY 0.53812 0.48354 -1.10007 0.76944 148 4ZZ 0.66599 0.45077 -1.00391 0.73086 149 4XY -0.05657 -0.00529 -0.03729 -0.05579 150 4XZ 0.05861 -0.01696 0.04236 0.07558 151 4YZ -0.04204 0.01339 0.02302 -0.08541 152 18 H 1S 0.02273 0.00000 0.00000 0.00000 153 2S 0.04870 0.00000 0.00000 0.00000 154 19 H 1S -0.03695 -0.04440 -0.02952 -0.07069 155 2S 0.14111 -0.27379 0.01781 0.19630 156 20 H 1S -0.03695 0.04440 0.02952 0.07069 157 2S 0.14111 0.27379 -0.01781 -0.19630 158 21 H 1S -0.04763 0.00000 0.00000 0.00000 159 2S -0.19494 0.00000 0.00000 0.00000 160 22 O 1S 0.00390 -0.03316 0.10252 -0.11488 161 2S 0.02119 -0.02156 0.19925 -0.32971 162 2PX -0.00733 -0.02202 0.04993 -0.02108 163 2PY -0.00726 -0.03204 0.03688 -0.03675 164 2PZ 0.01953 -0.00804 -0.01069 -0.00900 165 3S -0.01545 0.29186 -1.87068 2.60578 166 3PX 0.01448 -0.07660 -0.36841 0.75012 167 3PY -0.01494 0.08488 -0.21650 0.38340 168 3PZ -0.07165 0.05501 0.01636 -0.07068 169 4XX -0.05301 -0.16359 0.36029 -0.30417 170 4YY 0.06871 -0.11013 0.34048 -0.34769 171 4ZZ -0.01153 -0.10734 0.35487 -0.39445 172 4XY -0.03404 -0.03007 0.03510 0.03756 173 4XZ 0.01835 0.02287 -0.08443 0.00969 174 4YZ 0.03376 0.02639 -0.02383 0.03556 175 23 O 1S 0.00390 0.03316 -0.10252 0.11488 176 2S 0.02119 0.02156 -0.19925 0.32971 177 2PX -0.00733 0.02202 -0.04993 0.02108 178 2PY 0.00726 -0.03204 0.03688 -0.03675 179 2PZ 0.01953 0.00803 0.01069 0.00900 180 3S -0.01546 -0.29185 1.87068 -2.60578 181 3PX 0.01448 0.07660 0.36841 -0.75012 182 3PY 0.01494 0.08488 -0.21650 0.38340 183 3PZ -0.07165 -0.05501 -0.01636 0.07068 184 4XX -0.05301 0.16359 -0.36029 0.30417 185 4YY 0.06871 0.11013 -0.34048 0.34769 186 4ZZ -0.01152 0.10734 -0.35487 0.39445 187 4XY 0.03404 -0.03007 0.03510 0.03756 188 4XZ 0.01835 -0.02287 0.08443 -0.00969 189 4YZ -0.03376 0.02639 -0.02383 0.03556 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 0.39097 4 2PY -0.00445 0.00084 0.00039 0.40662 5 2PZ 0.00024 0.00629 -0.00372 -0.00297 0.38429 6 3S -0.22045 0.29870 -0.02783 -0.00124 -0.03967 7 3PX 0.00018 0.00403 0.15873 0.00363 0.00201 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 0.00189 -0.00905 -0.00963 11 4YY -0.01740 0.00096 0.00104 0.02258 0.00007 12 4ZZ -0.01373 -0.00673 -0.00271 -0.00947 0.00960 13 4XY -0.00012 0.00018 -0.01211 0.00140 0.00049 14 4XZ -0.00009 0.00010 -0.01379 0.00027 -0.00169 15 4YZ -0.00009 -0.00008 0.00077 -0.00118 -0.01147 16 2 H 1S -0.05561 0.10460 0.00639 0.26792 -0.00420 17 2S -0.01435 0.02554 0.01046 0.23917 -0.01034 18 3 C 1S 0.01179 -0.01945 -0.05694 0.02738 0.02802 19 2S -0.02285 0.03533 0.11872 -0.05230 -0.06074 20 2PX 0.05018 -0.09960 -0.20251 0.09733 0.12440 21 2PY -0.02567 0.05670 0.12425 -0.05171 -0.06148 22 2PZ -0.02580 0.05223 0.12636 -0.05108 -0.01386 23 3S 0.02296 -0.00128 0.11262 -0.09434 -0.02178 24 3PX -0.00246 -0.01895 -0.08132 0.03854 0.03075 25 3PY -0.00510 0.00337 0.07901 0.00791 -0.04387 26 3PZ 0.00085 0.01038 0.04552 -0.02076 -0.00300 27 4XX -0.00329 0.00623 -0.00268 -0.00683 -0.00629 28 4YY 0.00122 -0.00292 -0.00335 0.01093 0.00182 29 4ZZ 0.00010 -0.00025 -0.00041 -0.00007 0.00796 30 4XY 0.00390 -0.00699 -0.00763 -0.00295 0.00643 31 4XZ 0.00261 -0.00534 -0.00563 0.00517 -0.00418 32 4YZ -0.00197 0.00366 0.00630 0.00149 0.00195 33 4 H 1S 0.01131 -0.02355 -0.04732 -0.00062 0.02346 34 2S 0.01495 -0.02308 -0.08775 -0.00666 0.04727 35 5 C 1S -0.00327 0.00880 0.00950 -0.01218 -0.00501 36 2S 0.00742 -0.01835 -0.02788 0.02664 0.01502 37 2PX -0.00497 0.01243 0.00601 -0.00700 -0.02591 38 2PY 0.01014 -0.03037 -0.03378 0.03438 0.01562 39 2PZ 0.00207 -0.00731 -0.02106 0.00298 -0.03047 40 3S -0.00297 -0.02633 0.00963 0.09537 -0.01391 41 3PX 0.00467 0.00531 -0.01958 -0.00848 -0.00448 42 3PY 0.00112 -0.01571 0.00372 0.04566 -0.01447 43 3PZ -0.00264 -0.00325 -0.00849 0.00377 -0.04033 44 4XX -0.00004 0.00006 0.00044 -0.00016 -0.00016 45 4YY -0.00070 0.00139 0.00288 -0.00286 -0.00156 46 4ZZ -0.00004 0.00013 -0.00045 -0.00003 0.00008 47 4XY 0.00166 -0.00340 -0.00836 0.00492 0.00518 48 4XZ -0.00001 0.00025 -0.00060 -0.00003 0.00068 49 4YZ -0.00088 0.00189 0.00510 -0.00263 -0.00066 50 6 H 1S -0.00740 0.01695 0.03330 -0.01818 -0.01772 51 2S -0.01142 0.02086 0.06372 -0.03098 -0.03799 52 7 C 1S -0.00522 0.00591 0.00174 -0.00877 0.00024 53 2S 0.00591 -0.02339 -0.00097 0.02888 -0.00582 54 2PX 0.00174 -0.00097 -0.04664 0.00252 0.00447 55 2PY 0.00877 -0.02888 -0.00252 0.02677 -0.00153 56 2PZ 0.00024 -0.00582 0.00447 0.00153 -0.04885 57 3S 0.03071 -0.01850 -0.02211 0.01232 0.02390 58 3PX 0.00001 -0.00031 -0.03155 0.00053 -0.00493 59 3PY 0.01199 -0.00155 -0.01687 -0.02236 0.01952 60 3PZ 0.00155 -0.00505 0.00707 0.00297 -0.02866 61 4XX -0.00028 -0.00054 -0.00016 0.00157 -0.00022 62 4YY -0.00115 0.00091 0.00009 -0.00167 -0.00022 63 4ZZ -0.00047 -0.00059 0.00059 0.00151 0.00012 64 4XY 0.00018 -0.00033 -0.00207 0.00016 0.00006 65 4XZ -0.00008 0.00008 0.00056 -0.00010 -0.00097 66 4YZ -0.00015 0.00010 0.00032 -0.00001 -0.00185 67 8 H 1S -0.00252 0.00886 -0.00053 -0.00773 0.00087 68 2S -0.00293 0.01471 -0.00341 -0.02154 0.00770 69 9 C 1S 0.01031 -0.01733 0.00540 0.02297 -0.05698 70 2S -0.01949 0.02930 -0.01220 -0.04382 0.11502 71 2PX -0.00253 0.00667 0.00961 -0.00605 0.02064 72 2PY -0.01902 0.04137 -0.01086 -0.02774 0.10544 73 2PZ 0.05809 -0.12460 0.02446 0.10384 -0.27933 74 3S 0.01416 0.00907 -0.02011 -0.07696 0.13291 75 3PX -0.00006 0.00124 0.00735 -0.00238 0.01131 76 3PY -0.00638 0.01258 -0.01214 -0.00056 0.04979 77 3PZ 0.00617 -0.03423 0.00246 0.04359 -0.14792 78 4XX 0.00211 -0.00484 0.00211 0.00126 -0.00742 79 4YY 0.00095 -0.00253 0.00038 0.00948 -0.00381 80 4ZZ -0.00505 0.00987 -0.00195 -0.00738 0.00528 81 4XY -0.00025 0.00039 0.00150 0.00040 0.00080 82 4XZ 0.00065 -0.00126 -0.01087 0.00086 -0.00127 83 4YZ 0.00355 -0.00674 0.00089 -0.00475 -0.00857 84 10 H 1S 0.00809 -0.02104 -0.01315 0.00152 -0.03010 85 2S 0.01139 -0.02502 -0.03085 0.00401 -0.05822 86 11 H 1S 0.00669 -0.01947 0.01730 0.00055 -0.02915 87 2S 0.01263 -0.02759 0.05740 0.00568 -0.05124 88 12 C 1S -0.00216 0.00481 -0.00156 -0.00949 0.00507 89 2S 0.00471 -0.01076 0.00387 0.01889 -0.01631 90 2PX -0.00004 -0.00056 -0.00078 0.00063 -0.00006 91 2PY 0.00889 -0.02552 0.00255 0.03579 -0.03488 92 2PZ -0.00373 0.01888 -0.00369 -0.01022 0.01999 93 3S -0.00346 -0.01493 0.01045 0.07171 -0.01758 94 3PX 0.00000 -0.00118 -0.00852 0.00165 -0.00089 95 3PY 0.00485 -0.01690 0.00075 0.04825 -0.02860 96 3PZ 0.00049 0.01095 -0.00158 -0.00755 0.01776 97 4XX -0.00041 0.00117 -0.00032 -0.00056 0.00067 98 4YY -0.00055 0.00069 -0.00017 -0.00145 0.00161 99 4ZZ 0.00002 -0.00085 0.00018 0.00075 -0.00141 100 4XY -0.00003 0.00012 0.00007 -0.00029 0.00049 101 4XZ -0.00010 0.00028 0.00076 -0.00016 0.00050 102 4YZ 0.00136 -0.00315 0.00087 0.00434 -0.00857 103 13 H 1S -0.00306 0.01092 0.00120 -0.00864 0.01873 104 2S -0.00476 0.01368 0.00332 -0.01891 0.02449 105 14 H 1S -0.00246 0.00989 -0.00480 -0.00824 0.01604 106 2S -0.00396 0.01199 -0.01888 -0.01609 0.02141 107 15 C 1S 0.00098 -0.00191 0.00423 0.00054 0.00198 108 2S -0.00216 0.00659 -0.01152 -0.00278 -0.00579 109 2PX -0.00284 0.00785 -0.01195 -0.00228 -0.00758 110 2PY -0.00135 0.00429 -0.01340 0.00408 0.00103 111 2PZ 0.00168 -0.00530 0.01032 0.00301 0.00678 112 3S -0.00394 0.00686 -0.02098 -0.00565 -0.00246 113 3PX -0.00117 0.00117 -0.00257 -0.00053 -0.00208 114 3PY -0.00040 0.00090 -0.00863 -0.00044 0.00298 115 3PZ 0.00371 -0.00772 0.01915 0.00508 0.01084 116 4XX 0.00087 -0.00119 0.00295 0.00053 0.00102 117 4YY 0.00021 -0.00020 -0.00034 0.00010 0.00019 118 4ZZ -0.00078 0.00120 -0.00237 -0.00083 -0.00084 119 4XY 0.00055 -0.00099 0.00276 0.00080 0.00067 120 4XZ 0.00010 -0.00016 -0.00020 -0.00036 0.00016 121 4YZ 0.00077 -0.00127 0.00266 0.00039 0.00099 122 16 C 1S 0.01022 -0.02036 0.05329 0.02225 0.03008 123 2S -0.02120 0.03117 -0.11365 -0.04271 -0.06898 124 2PX -0.04512 0.08969 -0.18165 -0.08728 -0.13210 125 2PY -0.02037 0.04392 -0.10205 -0.02727 -0.05915 126 2PZ -0.03675 0.07259 -0.15582 -0.05563 -0.08299 127 3S 0.01904 0.01520 -0.11827 -0.06990 -0.02712 128 3PX 0.00050 0.00949 -0.05546 -0.03178 -0.05989 129 3PY -0.00586 0.00702 -0.04657 0.00776 -0.03862 130 3PZ -0.00130 0.02380 -0.06740 -0.02467 -0.01468 131 4XX -0.00355 0.00616 0.00406 -0.00484 -0.00845 132 4YY 0.00111 -0.00326 0.00389 0.01002 0.00253 133 4ZZ 0.00038 -0.00107 0.00034 -0.00100 0.01045 134 4XY -0.00294 0.00530 -0.00607 0.00470 -0.00482 135 4XZ -0.00468 0.00870 -0.01147 -0.00556 -0.00073 136 4YZ -0.00191 0.00336 -0.00366 0.00333 -0.00110 137 17 C 1S -0.00241 0.00666 -0.00760 -0.01004 -0.00221 138 2S 0.00657 -0.01207 0.02213 0.01970 0.01236 139 2PX 0.00197 -0.00974 0.00613 0.00643 0.00455 140 2PY 0.01061 -0.02838 0.03204 0.03772 0.02425 141 2PZ 0.00320 -0.00873 0.01620 0.00548 0.00523 142 3S -0.00389 -0.02685 0.02923 0.07797 -0.03038 143 3PX -0.00022 -0.00428 0.00137 0.00299 0.00828 144 3PY 0.00453 -0.01945 0.02130 0.04630 0.00636 145 3PZ -0.00314 -0.00651 0.00672 0.00398 -0.02175 146 4XX -0.00028 0.00028 -0.00069 -0.00026 0.00041 147 4YY -0.00039 0.00038 -0.00094 -0.00091 -0.00099 148 4ZZ -0.00015 0.00042 0.00012 -0.00021 -0.00068 149 4XY -0.00092 0.00181 -0.00516 -0.00361 -0.00350 150 4XZ 0.00018 -0.00102 0.00080 0.00074 -0.00025 151 4YZ -0.00098 0.00181 -0.00513 -0.00242 -0.00293 152 18 H 1S 0.00301 -0.00494 0.01087 0.00194 0.00420 153 2S 0.00588 -0.01061 0.02541 0.00557 0.00896 154 19 H 1S 0.01118 -0.02250 0.02780 0.00127 0.03565 155 2S 0.01554 -0.02496 0.04858 -0.00034 0.07398 156 20 H 1S -0.00390 0.01020 -0.01892 -0.00947 -0.01540 157 2S -0.00588 0.01163 -0.02750 -0.01795 -0.02659 158 21 H 1S -0.00242 0.00326 -0.00661 -0.00214 -0.00345 159 2S -0.00601 0.00839 -0.01778 -0.00510 -0.01293 160 22 O 1S -0.00022 -0.00067 0.00082 0.00061 -0.00147 161 2S -0.00062 0.00255 -0.00550 -0.00301 -0.00100 162 2PX -0.00115 0.00942 -0.01090 -0.00778 -0.00294 163 2PY -0.00139 0.00684 -0.00748 -0.00978 -0.00561 164 2PZ 0.00299 -0.00378 0.00709 0.00828 0.00390 165 3S 0.00528 -0.00196 0.00322 -0.00248 0.02707 166 3PX 0.00001 0.00778 -0.00990 -0.00791 0.00440 167 3PY -0.00031 0.00504 -0.00229 -0.00986 -0.00099 168 3PZ 0.00214 -0.00157 0.00403 0.00682 0.00236 169 4XX 0.00005 0.00000 0.00012 -0.00047 -0.00057 170 4YY -0.00036 0.00048 -0.00091 -0.00039 -0.00145 171 4ZZ -0.00061 0.00065 -0.00220 -0.00099 -0.00190 172 4XY 0.00036 -0.00033 0.00078 0.00081 0.00093 173 4XZ 0.00006 -0.00015 0.00019 0.00024 0.00022 174 4YZ -0.00009 0.00036 -0.00079 -0.00052 -0.00054 175 23 O 1S -0.00212 0.00635 -0.01200 0.00073 0.00115 176 2S 0.00441 -0.01188 0.02522 -0.00241 -0.00030 177 2PX 0.01911 -0.03413 0.07650 0.01385 0.01528 178 2PY 0.00466 -0.01088 0.01094 -0.00568 0.01056 179 2PZ 0.01711 -0.02227 0.04534 0.01767 0.02237 180 3S 0.00725 -0.02758 0.06948 -0.00081 -0.02106 181 3PX 0.01399 -0.02848 0.06671 0.01036 0.00561 182 3PY 0.00368 -0.00690 0.00605 -0.00552 0.01413 183 3PZ 0.01544 -0.02195 0.04502 0.01907 0.02605 184 4XX -0.00089 0.00162 -0.00663 -0.00171 -0.00183 185 4YY -0.00061 0.00147 -0.00077 0.00127 0.00013 186 4ZZ 0.00025 0.00013 0.00124 0.00009 0.00305 187 4XY -0.00073 0.00181 -0.00393 -0.00076 -0.00065 188 4XZ -0.00009 0.00073 -0.00107 -0.00016 0.00008 189 4YZ -0.00037 0.00036 -0.00039 0.00045 0.00006 6 7 8 9 10 6 3S 0.38036 7 3PX -0.00714 0.07246 8 3PY -0.03852 0.00743 0.08356 9 3PZ -0.03929 0.00558 0.01548 0.08282 10 4XX -0.00692 0.00065 -0.00303 -0.00370 0.00138 11 4YY 0.00384 0.00047 0.00795 0.00012 -0.00063 12 4ZZ -0.00737 -0.00111 -0.00290 0.00400 -0.00002 13 4XY 0.00098 -0.00415 0.00025 -0.00015 -0.00013 14 4XZ 0.00076 -0.00482 -0.00024 -0.00124 0.00006 15 4YZ 0.00123 0.00004 -0.00135 -0.00402 0.00028 16 2 H 1S 0.10882 0.00618 0.10079 -0.00385 -0.00872 17 2S 0.03526 0.00483 0.08475 -0.00384 -0.00704 18 3 C 1S -0.00547 -0.01240 0.01089 0.00566 -0.00373 19 2S 0.01790 0.03108 -0.02312 -0.01566 0.00682 20 2PX -0.11595 -0.07994 0.04492 0.04485 0.00322 21 2PY 0.03045 0.06392 -0.00695 -0.03055 0.00627 22 2PZ 0.05836 0.05457 -0.02280 -0.00940 0.00705 23 3S -0.05405 0.02514 -0.01686 0.00860 0.00766 24 3PX -0.00883 -0.02847 0.00932 0.00533 0.00208 25 3PY -0.00536 0.03444 0.00417 -0.01767 0.00282 26 3PZ 0.00599 0.01992 -0.00575 -0.00286 0.00569 27 4XX 0.00643 -0.00057 -0.00276 -0.00314 0.00025 28 4YY -0.00273 -0.00162 0.00412 0.00095 -0.00026 29 4ZZ -0.00103 0.00077 0.00084 0.00308 -0.00029 30 4XY -0.00955 -0.00381 -0.00054 0.00332 0.00011 31 4XZ -0.00354 -0.00217 0.00143 -0.00194 -0.00012 32 4YZ 0.00349 0.00296 0.00098 0.00135 -0.00054 33 4 H 1S -0.05031 -0.02204 0.00712 0.00981 0.00479 34 2S -0.04494 -0.03579 0.00489 0.01818 0.00239 35 5 C 1S 0.00314 0.00763 -0.00225 -0.00435 0.00051 36 2S -0.01258 -0.01725 0.00833 0.00988 -0.00114 37 2PX 0.04361 0.01550 -0.00744 -0.02580 0.00462 38 2PY -0.02194 -0.03569 -0.00190 0.01587 -0.00155 39 2PZ -0.00296 -0.01536 -0.00705 -0.01921 0.00777 40 3S -0.02020 0.00344 0.03603 -0.00079 -0.00170 41 3PX 0.01799 -0.00547 -0.00730 -0.00960 0.00262 42 3PY -0.00350 -0.00390 0.00644 -0.00593 -0.00073 43 3PZ 0.00661 -0.00450 -0.00477 -0.02332 0.00607 44 4XX 0.00010 0.00125 -0.00021 -0.00033 0.00001 45 4YY 0.00087 0.00062 -0.00066 -0.00031 0.00021 46 4ZZ 0.00006 -0.00008 0.00002 -0.00046 -0.00002 47 4XY -0.00552 -0.00399 0.00269 0.00235 0.00010 48 4XZ -0.00036 -0.00040 0.00042 0.00067 0.00001 49 4YZ 0.00276 0.00264 -0.00127 -0.00073 0.00033 50 6 H 1S 0.03327 0.02686 -0.00602 -0.01479 0.00071 51 2S 0.04004 0.03863 -0.01544 -0.02357 0.00140 52 7 C 1S 0.03071 0.00001 -0.01199 0.00155 -0.00028 53 2S -0.01850 -0.00031 0.00155 -0.00505 -0.00054 54 2PX -0.02211 -0.03155 0.01687 0.00707 -0.00016 55 2PY -0.01232 -0.00053 -0.02236 -0.00297 -0.00157 56 2PZ 0.02390 -0.00493 -0.01952 -0.02866 -0.00022 57 3S -0.01651 -0.00850 -0.00983 0.00495 -0.00133 58 3PX -0.00850 -0.01925 0.00666 -0.00120 0.00046 59 3PY 0.00983 -0.00666 -0.02588 0.00683 -0.00111 60 3PZ 0.00495 -0.00120 -0.00683 -0.01154 -0.00039 61 4XX -0.00133 0.00046 0.00111 -0.00039 0.00029 62 4YY 0.00004 -0.00018 0.00046 0.00016 -0.00003 63 4ZZ -0.00027 -0.00008 0.00050 0.00025 -0.00017 64 4XY -0.00059 -0.00195 0.00033 0.00002 0.00005 65 4XZ 0.00122 -0.00001 -0.00064 -0.00094 0.00021 66 4YZ 0.00102 0.00010 -0.00028 -0.00195 0.00006 67 8 H 1S -0.00043 -0.00123 0.01350 0.00173 0.00032 68 2S 0.00969 -0.00244 0.00507 0.00617 -0.00038 69 9 C 1S -0.00168 0.00127 0.01017 -0.01118 0.00221 70 2S 0.00889 -0.00247 -0.01753 0.03189 -0.00526 71 2PX -0.00778 0.01484 0.00290 0.01502 -0.00174 72 2PY 0.02690 -0.00497 -0.01332 0.05653 -0.00090 73 2PZ -0.10014 0.00771 0.02386 -0.12092 0.00810 74 3S -0.02366 -0.00447 -0.01866 0.03910 -0.00485 75 3PX -0.00615 0.00749 0.00139 0.00818 -0.00082 76 3PY 0.01489 -0.00521 -0.00707 0.02431 -0.00155 77 3PZ 0.00193 0.00005 -0.00312 -0.06861 0.00305 78 4XX -0.00479 0.00068 -0.00004 -0.00293 0.00043 79 4YY -0.00164 0.00011 0.00377 -0.00171 -0.00021 80 4ZZ 0.00950 -0.00059 -0.00274 0.00251 -0.00010 81 4XY -0.00016 0.00154 0.00035 0.00071 -0.00008 82 4XZ -0.00148 -0.00383 0.00032 -0.00054 -0.00010 83 4YZ -0.00501 0.00015 -0.00346 -0.00427 0.00035 84 10 H 1S -0.02841 0.00082 -0.00471 -0.01447 0.00026 85 2S -0.02869 -0.00678 -0.00297 -0.02283 0.00218 86 11 H 1S -0.01622 0.00018 -0.00807 -0.01933 0.00183 87 2S -0.03633 0.01454 0.00059 -0.01942 0.00381 88 12 C 1S 0.00511 -0.00038 -0.00534 0.00370 0.00060 89 2S -0.00566 -0.00035 0.00841 -0.00953 -0.00136 90 2PX 0.00479 -0.01629 -0.00119 -0.00442 -0.00077 91 2PY -0.02479 0.00429 0.01377 -0.03364 -0.00206 92 2PZ -0.01265 0.00098 0.02868 0.02367 0.00274 93 3S -0.00806 0.00183 0.02924 -0.01115 -0.00284 94 3PX 0.00402 -0.01125 -0.00109 -0.00298 -0.00019 95 3PY -0.01271 0.00212 0.01684 -0.02059 -0.00089 96 3PZ -0.00750 0.00058 0.01116 0.01646 0.00094 97 4XX 0.00006 0.00000 0.00103 0.00144 0.00022 98 4YY 0.00020 0.00006 -0.00027 -0.00026 -0.00021 99 4ZZ 0.00029 0.00000 -0.00108 -0.00058 0.00004 100 4XY -0.00049 0.00090 0.00005 0.00053 0.00001 101 4XZ 0.00060 0.00011 -0.00011 0.00006 -0.00010 102 4YZ -0.00186 0.00023 0.00077 -0.00414 0.00014 103 13 H 1S 0.00493 -0.00754 0.00675 0.01387 0.00034 104 2S 0.00980 -0.00411 -0.00032 0.01465 0.00088 105 14 H 1S -0.00122 0.00608 0.00730 0.01689 0.00112 106 2S 0.00440 -0.00034 0.00216 0.01792 0.00152 107 15 C 1S -0.00494 0.00079 0.00010 0.00134 0.00012 108 2S 0.00612 -0.00110 0.00297 -0.00718 -0.00001 109 2PX 0.01994 0.00082 -0.00018 -0.01762 -0.00108 110 2PY -0.00008 0.00376 0.01076 -0.00207 -0.00139 111 2PZ 0.00881 0.00730 -0.01124 0.00739 -0.00034 112 3S 0.00484 -0.00569 0.00257 -0.00562 -0.00033 113 3PX -0.00281 0.00060 0.00499 -0.00530 -0.00028 114 3PY -0.01329 -0.00314 0.00641 0.00193 -0.00079 115 3PZ -0.02536 0.00833 0.00871 0.01260 0.00027 116 4XX -0.00738 0.00153 0.00335 0.00162 0.00041 117 4YY -0.00194 -0.00101 0.00069 0.00108 -0.00024 118 4ZZ 0.00961 -0.00041 -0.00453 -0.00254 -0.00013 119 4XY -0.00310 0.00200 0.00163 0.00092 0.00020 120 4XZ -0.00169 -0.00046 0.00014 0.00118 0.00002 121 4YZ -0.00730 0.00042 0.00189 0.00177 0.00020 122 16 C 1S 0.00722 0.00469 0.00297 0.00876 -0.00297 123 2S 0.01255 -0.02503 -0.01593 -0.02332 0.00541 124 2PX 0.09676 -0.08192 -0.04198 -0.05930 -0.00138 125 2PY 0.03817 -0.04940 -0.00823 -0.04466 0.00432 126 2PZ 0.11407 -0.06406 -0.03976 -0.04218 0.00509 127 3S -0.02760 -0.01945 -0.00907 -0.00242 0.00559 128 3PX -0.01185 -0.02289 -0.00438 -0.01930 0.00123 129 3PY 0.00957 -0.02538 -0.00186 -0.02492 0.00184 130 3PZ 0.02457 -0.02547 -0.00840 -0.00775 0.00219 131 4XX 0.01594 0.00143 -0.00588 -0.00591 0.00026 132 4YY -0.00404 0.00106 0.00391 0.00220 -0.00041 133 4ZZ -0.00942 0.00013 0.00360 0.00524 -0.00006 134 4XY 0.00505 -0.00188 0.00281 -0.00308 -0.00026 135 4XZ 0.01269 -0.00490 -0.00428 -0.00161 -0.00049 136 4YZ 0.00409 -0.00269 0.00117 -0.00002 -0.00001 137 17 C 1S 0.00156 -0.00324 -0.00159 -0.00336 -0.00018 138 2S -0.01552 0.01141 0.00909 0.00917 0.00003 139 2PX 0.00695 0.01131 -0.01390 0.00840 -0.00013 140 2PY -0.04299 0.02470 0.01160 0.03325 -0.00314 141 2PZ -0.02022 0.02579 -0.00768 0.00085 0.00002 142 3S -0.01413 0.00656 0.02117 -0.00772 0.00119 143 3PX -0.00739 0.00067 0.00163 0.00835 -0.00051 144 3PY -0.02620 0.00868 0.01488 0.01285 -0.00254 145 3PZ -0.00778 0.01143 -0.00275 -0.01077 0.00141 146 4XX -0.00084 -0.00057 -0.00030 -0.00071 -0.00011 147 4YY 0.00025 0.00079 -0.00025 0.00068 0.00014 148 4ZZ 0.00101 -0.00106 0.00037 -0.00089 0.00007 149 4XY 0.00218 -0.00239 -0.00197 -0.00148 -0.00003 150 4XZ 0.00212 0.00066 -0.00207 -0.00016 0.00003 151 4YZ 0.00387 -0.00286 -0.00156 -0.00176 0.00019 152 18 H 1S -0.03076 0.00273 0.01239 0.01076 0.00146 153 2S -0.05234 0.00820 0.02150 0.01681 0.00180 154 19 H 1S -0.07207 0.01923 0.02004 0.01882 0.00016 155 2S -0.08271 0.02339 0.02525 0.03652 -0.00123 156 20 H 1S 0.02248 -0.02125 0.00155 -0.01136 0.00121 157 2S 0.02263 -0.02209 -0.00263 -0.01684 0.00121 158 21 H 1S 0.03378 0.00166 -0.01711 -0.00737 -0.00055 159 2S 0.06902 -0.00354 -0.03405 -0.01822 -0.00109 160 22 O 1S 0.00857 -0.00087 -0.00295 -0.00219 0.00046 161 2S -0.01770 0.00019 0.00555 0.00098 -0.00085 162 2PX -0.01723 -0.00542 0.01874 -0.00811 0.00008 163 2PY -0.01287 -0.01870 0.00296 -0.01410 0.00024 164 2PZ -0.01721 0.00321 0.01738 0.01236 -0.00063 165 3S -0.04119 0.00368 0.01217 0.02492 -0.00307 166 3PX -0.00897 -0.00586 0.01178 -0.00183 -0.00054 167 3PY -0.01281 -0.01278 0.00266 -0.00706 0.00022 168 3PZ -0.01262 0.00066 0.01447 0.00820 -0.00037 169 4XX -0.00088 0.00014 0.00016 -0.00030 0.00016 170 4YY 0.00037 -0.00081 0.00006 -0.00180 0.00009 171 4ZZ 0.00323 -0.00126 -0.00143 -0.00132 0.00009 172 4XY -0.00167 0.00041 0.00111 0.00032 -0.00007 173 4XZ -0.00026 0.00049 0.00010 0.00018 -0.00002 174 4YZ -0.00024 -0.00036 0.00032 -0.00009 0.00002 175 23 O 1S -0.00385 0.00320 0.00825 -0.00362 -0.00106 176 2S 0.01447 -0.00537 -0.01959 0.00658 0.00235 177 2PX -0.13033 0.04348 0.04717 0.02833 0.01107 178 2PY -0.05010 -0.03127 -0.00723 0.03214 -0.00130 179 2PZ -0.21078 0.01232 0.09266 0.05398 0.00210 180 3S 0.00137 -0.00046 -0.02532 0.00959 0.00144 181 3PX -0.10165 0.03363 0.03672 0.01917 0.00676 182 3PY -0.03472 -0.02103 -0.00417 0.02407 -0.00130 183 3PZ -0.15862 0.01449 0.06880 0.04388 0.00207 184 4XX -0.00101 -0.00232 0.00019 -0.00030 0.00044 185 4YY 0.00426 0.00179 0.00069 -0.00207 -0.00004 186 4ZZ -0.00051 0.00068 0.00017 0.00103 -0.00017 187 4XY 0.00473 -0.00301 -0.00179 -0.00101 -0.00042 188 4XZ -0.00125 -0.00076 0.00105 0.00030 -0.00004 189 4YZ 0.00672 0.00009 -0.00278 -0.00128 -0.00013 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 H 1S 0.01678 -0.00920 0.00081 -0.00007 -0.00072 17 2S 0.01591 -0.00789 0.00069 -0.00028 -0.00039 18 3 C 1S 0.00122 0.00084 0.00385 0.00407 -0.00205 19 2S -0.00247 -0.00238 -0.00746 -0.00783 0.00403 20 2PX 0.00162 0.00129 0.00772 0.00830 -0.00653 21 2PY -0.00912 0.00014 0.00294 -0.00580 -0.00130 22 2PZ -0.00078 -0.00931 -0.00630 0.00294 -0.00095 23 3S -0.00636 0.00107 -0.00672 -0.00795 0.00278 24 3PX 0.00145 -0.00163 0.00274 0.00496 -0.00232 25 3PY -0.00153 -0.00120 -0.00053 -0.00382 0.00059 26 3PZ -0.00078 -0.00576 -0.00272 0.00318 -0.00110 27 4XX -0.00056 -0.00001 0.00032 0.00009 0.00012 28 4YY 0.00072 -0.00022 0.00000 0.00008 -0.00002 29 4ZZ -0.00006 0.00027 0.00018 0.00018 -0.00038 30 4XY -0.00036 0.00056 0.00028 -0.00005 -0.00015 31 4XZ 0.00035 -0.00007 0.00015 0.00033 0.00016 32 4YZ 0.00019 0.00020 -0.00013 -0.00039 0.00008 33 4 H 1S -0.00425 0.00246 0.00348 -0.00145 -0.00186 34 2S -0.00401 0.00327 0.00502 0.00127 -0.00277 35 5 C 1S -0.00150 0.00046 0.00120 -0.00020 -0.00062 36 2S 0.00352 -0.00086 -0.00225 0.00064 0.00107 37 2PX -0.00149 -0.00316 0.00071 0.00325 -0.00114 38 2PY 0.00691 -0.00174 -0.00607 0.00013 0.00301 39 2PZ 0.00065 -0.00844 -0.00143 0.00652 -0.00095 40 3S 0.00639 -0.00203 -0.00230 -0.00021 0.00166 41 3PX -0.00054 -0.00253 0.00051 0.00281 -0.00098 42 3PY 0.00400 -0.00189 -0.00189 -0.00041 0.00121 43 3PZ 0.00017 -0.00604 -0.00088 0.00456 -0.00017 44 4XX -0.00019 0.00004 0.00026 0.00006 -0.00009 45 4YY -0.00008 -0.00003 -0.00026 -0.00019 0.00014 46 4ZZ -0.00013 0.00009 0.00018 0.00003 -0.00014 47 4XY 0.00018 -0.00003 0.00023 0.00033 -0.00025 48 4XZ 0.00005 0.00001 -0.00004 0.00002 0.00004 49 4YZ -0.00009 -0.00036 -0.00023 0.00015 -0.00009 50 6 H 1S -0.00235 0.00033 0.00103 -0.00050 -0.00042 51 2S -0.00308 -0.00013 0.00026 -0.00158 0.00020 52 7 C 1S -0.00115 -0.00047 -0.00018 -0.00008 0.00015 53 2S 0.00091 -0.00059 0.00033 0.00008 -0.00010 54 2PX 0.00009 0.00059 0.00207 0.00056 -0.00032 55 2PY 0.00167 -0.00151 0.00016 0.00010 -0.00001 56 2PZ -0.00022 0.00012 -0.00006 -0.00097 0.00185 57 3S 0.00004 -0.00027 0.00059 0.00122 -0.00102 58 3PX -0.00018 -0.00008 0.00195 -0.00001 -0.00010 59 3PY -0.00046 -0.00050 0.00033 0.00064 -0.00028 60 3PZ 0.00016 0.00025 -0.00002 -0.00094 0.00195 61 4XX -0.00003 -0.00017 -0.00005 0.00021 -0.00006 62 4YY 0.00021 -0.00005 -0.00002 -0.00001 0.00000 63 4ZZ -0.00005 0.00030 0.00001 -0.00020 0.00009 64 4XY 0.00002 -0.00001 -0.00023 0.00007 -0.00001 65 4XZ -0.00001 -0.00020 -0.00007 0.00012 -0.00002 66 4YZ 0.00000 -0.00009 -0.00001 0.00002 -0.00028 67 8 H 1S 0.00028 0.00029 0.00008 0.00000 -0.00015 68 2S 0.00101 -0.00028 0.00025 0.00002 -0.00019 69 9 C 1S 0.00155 -0.00579 -0.00027 0.00068 0.00337 70 2S -0.00323 0.01026 0.00066 -0.00127 -0.00651 71 2PX -0.00029 0.00173 -0.00130 0.01111 -0.00080 72 2PY -0.00812 0.00805 -0.00035 -0.00060 0.00500 73 2PZ 0.00248 -0.00347 -0.00102 0.00134 0.00966 74 3S -0.00611 0.01298 0.00074 -0.00196 -0.00724 75 3PX -0.00001 0.00072 -0.00095 0.00538 -0.00039 76 3PY -0.00300 0.00422 0.00016 -0.00032 0.00217 77 3PZ 0.00182 -0.00262 -0.00008 0.00070 0.00530 78 4XX -0.00026 0.00014 -0.00010 -0.00008 0.00048 79 4YY 0.00082 -0.00050 0.00006 -0.00001 -0.00016 80 4ZZ -0.00043 0.00007 0.00004 0.00013 0.00003 81 4XY 0.00004 0.00003 -0.00005 0.00038 -0.00003 82 4XZ -0.00002 0.00020 0.00035 0.00084 0.00003 83 4YZ -0.00039 0.00021 -0.00005 -0.00002 0.00025 84 10 H 1S -0.00289 0.00522 -0.00021 0.00622 0.00200 85 2S -0.00239 0.00199 0.00047 0.00683 0.00313 86 11 H 1S -0.00265 0.00325 -0.00027 -0.00695 0.00212 87 2S -0.00182 -0.00017 -0.00189 -0.00644 0.00321 88 12 C 1S -0.00138 0.00011 -0.00012 0.00030 0.00115 89 2S 0.00291 -0.00059 0.00036 -0.00068 -0.00203 90 2PX 0.00006 0.00064 -0.00006 -0.00105 0.00002 91 2PY 0.00722 -0.00345 0.00065 0.00032 -0.00751 92 2PZ -0.00093 -0.00022 -0.00029 0.00131 0.00129 93 3S 0.00533 -0.00091 0.00020 -0.00151 -0.00240 94 3PX 0.00018 0.00007 0.00005 -0.00021 0.00003 95 3PY 0.00515 -0.00314 0.00035 0.00069 -0.00312 96 3PZ -0.00014 -0.00057 -0.00014 0.00072 0.00064 97 4XX -0.00017 -0.00003 -0.00002 0.00009 0.00027 98 4YY 0.00005 0.00026 0.00004 -0.00006 -0.00033 99 4ZZ -0.00009 -0.00004 0.00000 -0.00001 0.00021 100 4XY -0.00002 0.00002 -0.00006 0.00038 -0.00002 101 4XZ -0.00001 0.00010 0.00001 -0.00012 0.00002 102 4YZ 0.00015 -0.00012 -0.00002 0.00000 0.00024 103 13 H 1S -0.00108 0.00095 -0.00014 -0.00106 0.00116 104 2S -0.00199 0.00089 -0.00015 -0.00116 0.00113 105 14 H 1S -0.00109 0.00022 -0.00004 0.00148 0.00101 106 2S -0.00166 0.00017 0.00019 0.00285 0.00099 107 15 C 1S 0.00025 -0.00017 0.00012 -0.00021 0.00023 108 2S -0.00063 0.00055 -0.00044 0.00084 -0.00048 109 2PX 0.00000 0.00129 -0.00034 0.00089 -0.00016 110 2PY 0.00054 0.00099 0.00067 0.00055 -0.00002 111 2PZ 0.00084 -0.00052 0.00030 -0.00013 0.00026 112 3S -0.00104 0.00104 -0.00063 0.00139 -0.00066 113 3PX -0.00016 0.00075 -0.00057 0.00001 -0.00031 114 3PY -0.00018 0.00091 0.00014 0.00045 -0.00010 115 3PZ 0.00049 -0.00003 -0.00028 -0.00053 -0.00012 116 4XX -0.00009 -0.00009 -0.00010 -0.00020 -0.00009 117 4YY 0.00010 0.00008 0.00009 0.00005 0.00007 118 4ZZ 0.00002 -0.00005 0.00008 0.00012 0.00002 119 4XY 0.00003 -0.00009 -0.00003 -0.00011 -0.00001 120 4XZ -0.00005 -0.00002 0.00002 0.00002 0.00000 121 4YZ -0.00009 -0.00008 -0.00013 -0.00004 -0.00003 122 16 C 1S 0.00105 -0.00087 -0.00266 -0.00469 -0.00185 123 2S -0.00305 0.00020 0.00576 0.00946 0.00376 124 2PX -0.00428 -0.00048 0.00565 0.00817 0.00472 125 2PY -0.00786 0.00258 -0.00375 0.00610 -0.00262 126 2PZ -0.00102 -0.00813 0.00631 0.00200 0.00272 127 3S -0.00514 0.00139 0.00600 0.01049 0.00242 128 3PX -0.00247 0.00061 0.00179 0.00324 0.00248 129 3PY -0.00208 0.00003 -0.00144 0.00348 -0.00072 130 3PZ -0.00109 -0.00278 0.00282 0.00133 0.00019 131 4XX -0.00022 -0.00035 -0.00027 -0.00043 0.00019 132 4YY 0.00084 -0.00033 0.00014 -0.00015 0.00006 133 4ZZ -0.00037 0.00061 -0.00026 0.00011 -0.00050 134 4XY 0.00029 -0.00015 0.00019 0.00024 0.00009 135 4XZ -0.00019 0.00011 0.00037 0.00050 0.00005 136 4YZ 0.00027 -0.00038 0.00016 -0.00010 0.00005 137 17 C 1S -0.00118 0.00094 -0.00085 -0.00014 -0.00061 138 2S 0.00275 -0.00184 0.00135 0.00016 0.00092 139 2PX 0.00091 -0.00171 0.00098 0.00108 0.00068 140 2PY 0.00704 -0.00199 0.00584 -0.00100 0.00371 141 2PZ 0.00071 -0.00136 0.00017 0.00024 0.00024 142 3S 0.00569 -0.00500 0.00164 0.00000 0.00205 143 3PX 0.00011 0.00038 0.00035 -0.00036 0.00037 144 3PY 0.00447 -0.00088 0.00205 -0.00100 0.00149 145 3PZ 0.00005 -0.00130 0.00039 0.00021 0.00053 146 4XX -0.00019 0.00017 -0.00020 -0.00005 -0.00011 147 4YY 0.00013 -0.00012 0.00033 0.00021 0.00022 148 4ZZ -0.00019 0.00012 -0.00022 -0.00007 -0.00018 149 4XY -0.00019 0.00005 0.00014 0.00016 0.00013 150 4XZ 0.00009 -0.00021 0.00007 0.00006 0.00004 151 4YZ -0.00009 -0.00020 0.00016 0.00010 0.00005 152 18 H 1S -0.00050 -0.00046 -0.00041 -0.00077 -0.00032 153 2S -0.00024 -0.00039 -0.00076 -0.00166 -0.00040 154 19 H 1S -0.00308 0.00604 -0.00269 0.00340 -0.00180 155 2S -0.00280 0.00621 -0.00329 0.00031 -0.00326 156 20 H 1S -0.00140 0.00027 -0.00077 0.00032 -0.00055 157 2S -0.00219 0.00082 -0.00045 0.00011 -0.00043 158 21 H 1S 0.00025 -0.00018 0.00026 0.00048 0.00018 159 2S 0.00051 -0.00072 0.00098 0.00055 0.00064 160 22 O 1S 0.00003 -0.00029 0.00006 0.00007 -0.00002 161 2S -0.00032 0.00053 -0.00021 0.00012 0.00000 162 2PX -0.00150 0.00250 -0.00146 -0.00064 -0.00108 163 2PY -0.00179 0.00146 -0.00184 0.00062 -0.00078 164 2PZ 0.00104 0.00093 0.00035 -0.00076 0.00001 165 3S 0.00025 0.00211 0.00039 -0.00084 0.00037 166 3PX -0.00113 0.00228 -0.00097 -0.00060 -0.00077 167 3PY -0.00158 0.00124 -0.00155 0.00028 -0.00064 168 3PZ 0.00075 0.00065 0.00023 -0.00050 -0.00010 169 4XX -0.00008 -0.00007 -0.00007 0.00004 -0.00006 170 4YY -0.00007 0.00000 -0.00007 0.00008 -0.00005 171 4ZZ -0.00008 -0.00005 0.00003 0.00010 -0.00001 172 4XY 0.00012 0.00004 0.00004 -0.00008 0.00001 173 4XZ 0.00002 0.00002 0.00001 0.00001 0.00000 174 4YZ -0.00007 0.00006 -0.00004 0.00003 -0.00004 175 23 O 1S -0.00005 0.00025 0.00012 0.00038 -0.00031 176 2S 0.00016 -0.00054 -0.00052 -0.00080 0.00038 177 2PX -0.00230 -0.00319 -0.00321 -0.00281 -0.00130 178 2PY -0.00022 -0.00006 -0.00024 0.00017 0.00060 179 2PZ -0.00030 0.00021 -0.00164 -0.00109 -0.00046 180 3S 0.00114 -0.00068 -0.00118 -0.00336 0.00227 181 3PX -0.00148 -0.00150 -0.00279 -0.00271 -0.00057 182 3PY -0.00003 0.00017 0.00004 0.00008 0.00024 183 3PZ -0.00007 0.00001 -0.00155 -0.00097 -0.00074 184 4XX -0.00023 -0.00014 0.00016 0.00037 -0.00001 185 4YY 0.00011 -0.00005 0.00001 0.00003 -0.00010 186 4ZZ -0.00006 0.00016 -0.00011 0.00004 -0.00016 187 4XY -0.00006 0.00019 0.00000 0.00017 -0.00004 188 4XZ 0.00002 -0.00010 0.00003 -0.00012 -0.00001 189 4YZ 0.00012 -0.00003 0.00010 -0.00003 0.00005 16 17 18 19 20 16 2 H 1S 0.21652 17 2S 0.17485 0.16180 18 3 C 1S 0.00911 0.00921 2.05400 19 2S -0.01805 -0.01746 -0.06268 0.32459 20 2PX 0.01758 0.02834 -0.00303 -0.00028 0.39152 21 2PY -0.03300 -0.06006 0.00246 -0.00475 0.00662 22 2PZ -0.00977 -0.01611 0.00138 0.00186 -0.02663 23 3S -0.06394 -0.05661 -0.17256 0.26701 0.00479 24 3PX 0.01667 0.01749 0.00391 0.00385 0.15708 25 3PY 0.00172 -0.00270 -0.00389 0.02323 -0.01828 26 3PZ -0.00932 -0.01033 -0.00140 -0.00146 0.04069 27 4XX -0.00299 -0.00463 -0.01715 -0.00314 -0.00116 28 4YY 0.00652 0.00677 -0.01790 -0.00074 0.00436 29 4ZZ -0.00047 -0.00090 -0.01234 -0.01296 -0.00017 30 4XY -0.00497 -0.00317 -0.00246 0.00481 0.01188 31 4XZ 0.00185 0.00308 0.00354 -0.00720 -0.00020 32 4YZ 0.00252 0.00153 0.00116 -0.00238 -0.01235 33 4 H 1S -0.02074 -0.02238 -0.06269 0.11750 0.19266 34 2S -0.02429 -0.02595 -0.01614 0.03036 0.17594 35 5 C 1S -0.00791 -0.01080 0.02004 -0.03975 -0.00143 36 2S 0.01668 0.02235 -0.03975 0.06838 0.00854 37 2PX -0.00139 -0.00877 -0.00143 0.00854 0.08621 38 2PY 0.02922 0.05350 -0.08537 0.17105 0.01065 39 2PZ 0.00043 0.00562 0.00061 -0.00181 0.11412 40 3S 0.05711 0.05662 -0.00003 0.02931 -0.01883 41 3PX -0.00345 -0.00384 -0.00381 0.00256 0.06663 42 3PY 0.03047 0.03859 -0.01108 0.04106 -0.00191 43 3PZ 0.00148 0.00251 0.00147 0.00115 0.07726 44 4XX -0.00069 -0.00115 0.00335 -0.00751 0.00077 45 4YY -0.00105 -0.00100 -0.00582 0.01031 -0.00086 46 4ZZ -0.00035 -0.00063 0.00254 -0.00552 0.00058 47 4XY 0.00167 0.00207 -0.00029 0.00005 0.01440 48 4XZ 0.00021 0.00024 -0.00066 0.00155 0.00064 49 4YZ -0.00090 -0.00121 0.00017 -0.00001 0.00009 50 6 H 1S -0.00969 -0.02008 0.01320 -0.02667 -0.01733 51 2S -0.01612 -0.02472 0.01604 -0.02654 -0.04733 52 7 C 1S -0.00252 -0.00293 -0.00327 0.00742 -0.00497 53 2S 0.00886 0.01471 0.00880 -0.01835 0.01243 54 2PX -0.00053 -0.00341 0.00950 -0.02788 0.00601 55 2PY 0.00773 0.02154 0.01218 -0.02664 0.00700 56 2PZ 0.00087 0.00770 -0.00501 0.01502 -0.02591 57 3S -0.00043 0.00969 0.00314 -0.01258 0.04361 58 3PX -0.00123 -0.00244 0.00763 -0.01725 0.01550 59 3PY -0.01350 -0.00507 0.00225 -0.00833 0.00744 60 3PZ 0.00173 0.00617 -0.00435 0.00988 -0.02580 61 4XX 0.00032 -0.00038 0.00051 -0.00114 0.00462 62 4YY 0.00028 0.00101 -0.00150 0.00352 -0.00149 63 4ZZ 0.00029 -0.00028 0.00046 -0.00086 -0.00316 64 4XY -0.00008 -0.00025 -0.00120 0.00225 -0.00071 65 4XZ 0.00000 0.00002 -0.00020 0.00064 0.00325 66 4YZ 0.00015 0.00019 0.00062 -0.00107 0.00114 67 8 H 1S 0.00079 -0.00143 -0.00791 0.01668 -0.00139 68 2S -0.00143 0.00071 -0.01080 0.02235 -0.00877 69 9 C 1S 0.00905 0.00944 -0.00289 0.00498 -0.00430 70 2S -0.01885 -0.01915 0.00454 -0.01389 0.01181 71 2PX -0.00264 -0.00496 0.00707 -0.01963 0.01283 72 2PY -0.02741 -0.05413 0.00106 -0.00355 0.00216 73 2PZ 0.02317 0.04898 -0.00893 0.02428 -0.03449 74 3S -0.05101 -0.04966 0.01138 -0.01697 0.01034 75 3PX -0.00128 -0.00130 0.00703 -0.01002 0.00472 76 3PY -0.00647 -0.01727 0.00125 -0.00673 0.00340 77 3PZ 0.01889 0.02804 -0.00879 0.01582 -0.03197 78 4XX -0.00157 -0.00085 -0.00108 0.00178 -0.00118 79 4YY 0.00633 0.00699 0.00024 -0.00102 0.00137 80 4ZZ -0.00193 -0.00444 -0.00041 0.00034 -0.00222 81 4XY 0.00041 0.00028 0.00022 -0.00064 0.00005 82 4XZ -0.00016 -0.00004 0.00167 -0.00393 0.00592 83 4YZ -0.00542 -0.00293 -0.00023 0.00088 -0.00283 84 10 H 1S -0.01320 -0.01061 0.00363 -0.01011 0.00548 85 2S -0.01280 -0.00999 0.00398 -0.00995 0.02048 86 11 H 1S -0.01146 -0.00787 -0.00777 0.01915 -0.02530 87 2S -0.00984 -0.00373 -0.01015 0.02793 -0.03861 88 12 C 1S -0.00711 -0.00855 -0.00193 0.00375 0.00201 89 2S 0.01431 0.01869 0.00376 -0.00608 -0.00743 90 2PX 0.00058 0.00094 0.00121 -0.00331 -0.00821 91 2PY 0.03514 0.05848 0.00363 -0.00793 0.01998 92 2PZ -0.00465 -0.02135 -0.00523 0.00790 0.01626 93 3S 0.04569 0.04456 0.00692 -0.01568 -0.01082 94 3PX 0.00112 0.00150 -0.00122 -0.00014 0.00260 95 3PY 0.03551 0.04543 0.00240 -0.00682 0.02235 96 3PZ -0.00208 -0.00735 -0.00349 0.00577 0.00854 97 4XX -0.00066 -0.00195 -0.00033 0.00051 0.00082 98 4YY -0.00006 0.00054 -0.00017 0.00027 -0.00054 99 4ZZ -0.00022 -0.00009 0.00045 -0.00070 -0.00036 100 4XY -0.00022 -0.00030 -0.00002 -0.00022 0.00098 101 4XZ 0.00001 -0.00009 -0.00006 0.00023 -0.00117 102 4YZ 0.00183 0.00263 -0.00019 0.00085 -0.00135 103 13 H 1S -0.00594 -0.01563 -0.00054 0.00087 -0.00570 104 2S -0.01247 -0.02183 -0.00086 0.00173 0.00197 105 14 H 1S -0.00644 -0.01570 -0.00038 -0.00004 0.00897 106 2S -0.01117 -0.02054 0.00016 -0.00285 0.02541 107 15 C 1S 0.00064 0.00332 -0.00033 0.00022 -0.00126 108 2S -0.00240 -0.01046 0.00092 -0.00168 0.00426 109 2PX 0.00001 -0.00852 0.00180 -0.00340 0.00724 110 2PY 0.00452 -0.00244 0.00331 -0.00527 0.00898 111 2PZ 0.00356 0.01286 0.00010 0.00005 -0.00452 112 3S -0.00499 -0.01430 0.00116 -0.00176 0.00629 113 3PX -0.00117 -0.00575 -0.00071 0.00113 -0.00074 114 3PY -0.00095 -0.00217 0.00166 -0.00374 0.00654 115 3PZ 0.00149 0.00522 -0.00097 0.00163 -0.00866 116 4XX -0.00052 -0.00102 -0.00048 0.00108 -0.00217 117 4YY 0.00027 0.00088 0.00036 -0.00096 0.00180 118 4ZZ 0.00021 0.00052 0.00017 -0.00026 0.00074 119 4XY 0.00018 0.00008 -0.00013 0.00066 -0.00064 120 4XZ -0.00032 0.00008 0.00007 -0.00023 0.00050 121 4YZ -0.00056 0.00018 -0.00029 0.00038 -0.00037 122 16 C 1S 0.00808 0.01087 -0.00387 0.00646 -0.01410 123 2S -0.01807 -0.01991 0.00748 -0.01574 0.03432 124 2PX -0.02704 -0.04017 0.00791 -0.02331 0.02224 125 2PY -0.02581 -0.05821 0.00302 -0.00674 0.01232 126 2PZ -0.00774 -0.01743 0.00383 -0.00614 0.01802 127 3S -0.04378 -0.04516 0.01283 -0.02408 0.07862 128 3PX -0.02021 -0.02114 0.00782 -0.00828 -0.00099 129 3PY -0.00145 -0.01049 0.00255 -0.00762 0.02024 130 3PZ -0.00878 -0.01397 0.00156 -0.00810 0.03151 131 4XX -0.00087 -0.00235 -0.00213 0.00447 -0.01152 132 4YY 0.00645 0.00789 0.00031 -0.00125 0.00414 133 4ZZ -0.00229 -0.00337 0.00035 -0.00152 0.00456 134 4XY 0.00482 0.00234 0.00040 -0.00096 0.00141 135 4XZ -0.00048 -0.00196 0.00116 -0.00243 0.00354 136 4YZ 0.00348 0.00269 -0.00003 -0.00016 0.00011 137 17 C 1S -0.00687 -0.00988 -0.00171 0.00303 -0.01049 138 2S 0.01357 0.01941 0.00267 -0.00471 0.02353 139 2PX 0.00346 0.01088 0.00573 -0.01046 0.03003 140 2PY 0.03403 0.06422 0.00364 -0.00880 0.00945 141 2PZ 0.00194 0.01084 0.00121 0.00000 0.01249 142 3S 0.04715 0.05611 0.00725 -0.01249 0.04056 143 3PX -0.00004 0.00029 0.00143 -0.00527 0.00619 144 3PY 0.03113 0.04475 0.00292 -0.00780 -0.00074 145 3PZ 0.00028 0.00314 0.00414 -0.00344 0.00371 146 4XX -0.00081 -0.00115 0.00017 -0.00055 -0.00210 147 4YY 0.00038 0.00127 -0.00014 0.00042 0.00138 148 4ZZ -0.00062 -0.00179 -0.00016 0.00031 -0.00027 149 4XY -0.00173 -0.00165 0.00002 -0.00050 -0.00068 150 4XZ 0.00046 0.00147 0.00045 -0.00054 0.00222 151 4YZ -0.00095 -0.00135 0.00028 -0.00057 0.00082 152 18 H 1S -0.00241 -0.00316 -0.00200 0.00420 -0.00883 153 2S -0.00183 -0.00136 -0.00364 0.00726 -0.01711 154 19 H 1S -0.01625 -0.01972 0.00187 -0.00540 0.01392 155 2S -0.01816 -0.02178 0.00089 -0.00407 0.00961 156 20 H 1S -0.00660 -0.01777 -0.00019 0.00004 -0.00120 157 2S -0.01243 -0.02364 0.00091 -0.00174 -0.01304 158 21 H 1S 0.00141 0.00382 0.00080 -0.00081 0.00181 159 2S 0.00339 0.00857 0.00129 -0.00189 0.00657 160 22 O 1S 0.00023 -0.00073 -0.00025 0.00110 0.00118 161 2S -0.00173 -0.00010 0.00096 -0.00324 -0.00115 162 2PX -0.00821 -0.02364 -0.00242 0.00361 -0.02379 163 2PY -0.01124 -0.01715 -0.00238 0.00165 -0.00484 164 2PZ 0.00548 0.00028 -0.00015 -0.00183 -0.00183 165 3S -0.00084 0.00634 0.00030 -0.00517 -0.00963 166 3PX -0.00684 -0.01802 -0.00243 0.00280 -0.01972 167 3PY -0.01032 -0.01452 -0.00214 0.00227 -0.00674 168 3PZ 0.00471 0.00018 -0.00020 -0.00106 0.00023 169 4XX -0.00053 -0.00076 -0.00003 0.00017 0.00065 170 4YY -0.00041 -0.00095 0.00004 -0.00004 0.00037 171 4ZZ -0.00047 -0.00062 0.00029 -0.00050 0.00071 172 4XY 0.00056 0.00056 -0.00008 0.00009 -0.00065 173 4XZ 0.00013 0.00008 0.00002 -0.00005 0.00034 174 4YZ -0.00041 -0.00090 0.00002 -0.00017 0.00015 175 23 O 1S 0.00173 -0.00536 0.00131 -0.00325 0.00792 176 2S -0.00387 0.01049 -0.00367 0.00742 -0.01462 177 2PX -0.01225 -0.01368 -0.01074 0.02804 -0.04571 178 2PY -0.00622 0.02070 -0.00080 -0.00591 0.00505 179 2PZ -0.00348 -0.00452 -0.00083 -0.00103 0.00132 180 3S -0.00392 0.02446 -0.00364 0.01690 -0.06025 181 3PX -0.00943 -0.00966 -0.00734 0.02206 -0.04491 182 3PY -0.00471 0.01333 -0.00038 -0.00502 0.00919 183 3PZ -0.00061 0.00005 -0.00195 0.00079 0.00281 184 4XX -0.00108 -0.00164 0.00009 -0.00081 0.00287 185 4YY 0.00133 -0.00060 -0.00034 -0.00004 0.00105 186 4ZZ -0.00012 -0.00035 -0.00029 -0.00056 0.00165 187 4XY 0.00001 -0.00025 0.00039 -0.00135 0.00213 188 4XZ 0.00011 -0.00021 -0.00005 -0.00014 0.00043 189 4YZ 0.00089 0.00122 0.00003 0.00011 -0.00026 21 22 23 24 25 21 2PY 0.42447 22 2PZ -0.00414 0.35113 23 3S 0.02192 -0.00618 0.27814 24 3PX -0.00985 0.03966 -0.01288 0.07855 25 3PY 0.13335 0.00418 0.01704 -0.01037 0.05706 26 3PZ 0.00279 0.21645 0.00125 0.04548 0.00103 27 4XX 0.01404 -0.00028 -0.00096 -0.00033 0.00329 28 4YY -0.01044 -0.00193 -0.00163 0.00162 -0.00238 29 4ZZ 0.00345 0.00090 -0.00892 -0.00049 -0.00013 30 4XY 0.00403 -0.01228 0.00667 0.00220 0.00024 31 4XZ -0.00812 -0.00096 -0.00706 0.00020 -0.00242 32 4YZ -0.00200 -0.00676 -0.00228 -0.00610 -0.00013 33 4 H 1S 0.15419 -0.09479 0.11584 0.06126 0.04353 34 2S 0.13000 -0.08542 0.04425 0.05408 0.02567 35 5 C 1S 0.08537 0.00061 -0.00003 -0.00381 0.01108 36 2S -0.17105 -0.00181 0.02931 0.00256 -0.04106 37 2PX -0.01065 0.11412 -0.01883 0.06663 0.00191 38 2PY -0.31044 -0.00482 0.13144 0.01794 -0.08629 39 2PZ 0.00482 0.26101 -0.00466 0.08324 -0.00125 40 3S -0.13144 -0.00466 -0.01838 -0.00614 -0.01529 41 3PX -0.01794 0.08324 -0.00614 0.04424 -0.00749 42 3PY -0.08629 0.00125 0.01529 0.00749 -0.01463 43 3PZ 0.00804 0.18319 -0.00679 0.06091 0.00279 44 4XX 0.01102 0.00038 -0.00724 0.00027 0.00353 45 4YY -0.00475 0.00063 0.01010 -0.00005 -0.00156 46 4ZZ 0.00800 -0.00127 -0.00391 -0.00007 0.00216 47 4XY 0.00082 0.00007 0.00255 0.00538 -0.00150 48 4XZ -0.00250 0.00026 0.00285 0.00036 -0.00154 49 4YZ -0.00038 0.01440 -0.00143 0.00241 0.00043 50 6 H 1S 0.04299 0.00900 -0.04593 -0.00297 0.02236 51 2S 0.07787 0.02250 -0.04419 -0.01166 0.03624 52 7 C 1S -0.01014 0.00207 -0.00297 0.00467 -0.00112 53 2S 0.03037 -0.00731 -0.02633 0.00531 0.01571 54 2PX 0.03378 -0.02106 0.00963 -0.01958 -0.00372 55 2PY 0.03438 -0.00298 -0.09537 0.00848 0.04566 56 2PZ -0.01562 -0.03047 -0.01391 -0.00448 0.01447 57 3S 0.02194 -0.00296 -0.02020 0.01799 0.00350 58 3PX 0.03569 -0.01536 0.00344 -0.00547 0.00390 59 3PY -0.00190 0.00705 -0.03603 0.00730 0.00644 60 3PZ -0.01587 -0.01921 -0.00079 -0.00960 0.00593 61 4XX 0.00155 0.00777 -0.00170 0.00262 0.00073 62 4YY -0.00691 0.00065 0.00639 -0.00054 -0.00400 63 4ZZ 0.00174 -0.00844 -0.00203 -0.00253 0.00189 64 4XY -0.00607 0.00143 0.00230 -0.00051 -0.00189 65 4XZ -0.00013 0.00652 -0.00021 0.00281 0.00041 66 4YZ 0.00301 0.00095 -0.00166 0.00098 0.00121 67 8 H 1S -0.02922 0.00043 0.05711 -0.00345 -0.03047 68 2S -0.05350 0.00562 0.05662 -0.00384 -0.03859 69 9 C 1S 0.00188 0.01066 0.00864 -0.00346 0.00139 70 2S -0.00464 -0.02718 -0.00551 0.00074 -0.00974 71 2PX -0.00866 -0.01204 -0.02703 0.01242 -0.02069 72 2PY 0.00164 -0.00292 0.00569 -0.00631 0.00098 73 2PZ 0.00611 0.01230 0.00226 -0.00418 0.03621 74 3S 0.00010 -0.06672 0.01101 -0.00957 -0.01547 75 3PX -0.01358 0.00371 -0.01290 0.00616 -0.01235 76 3PY -0.00031 -0.02334 -0.01044 -0.00302 0.00198 77 3PZ -0.00334 0.01011 -0.00875 -0.00130 0.01388 78 4XX 0.00098 0.00228 0.00171 -0.00029 0.00186 79 4YY -0.00133 -0.00356 -0.00243 0.00040 0.00021 80 4ZZ 0.00212 0.00207 0.00058 -0.00049 -0.00088 81 4XY 0.00033 -0.00017 -0.00103 0.00045 -0.00075 82 4XZ -0.00294 -0.00763 -0.00414 0.00223 -0.00251 83 4YZ 0.00131 -0.00074 -0.00028 -0.00085 0.00191 84 10 H 1S -0.00453 -0.01994 -0.01744 0.00666 -0.00310 85 2S 0.00120 -0.00795 -0.01823 0.01459 -0.00113 86 11 H 1S 0.01287 0.01603 0.02127 -0.01328 0.02403 87 2S 0.01837 0.05536 0.03279 -0.01713 0.03132 88 12 C 1S -0.00190 0.01491 0.00400 0.00343 -0.00185 89 2S 0.00445 -0.03351 -0.01696 -0.00506 0.00848 90 2PX 0.00492 -0.02147 -0.00256 -0.01133 0.01113 91 2PY -0.00792 0.00086 -0.01668 0.01424 -0.00553 92 2PZ -0.01290 0.05384 0.05774 0.00118 -0.02933 93 3S 0.01110 -0.07486 -0.03352 -0.01282 0.01700 94 3PX -0.00515 -0.00649 -0.00132 -0.00097 0.00247 95 3PY -0.00423 0.01078 -0.01588 0.01455 -0.00042 96 3PZ -0.01263 0.03011 0.02802 0.00090 -0.01657 97 4XX -0.00004 0.00329 0.00235 0.00017 -0.00084 98 4YY -0.00136 -0.00210 0.00138 -0.00038 -0.00138 99 4ZZ 0.00222 -0.00030 -0.00258 0.00007 0.00191 100 4XY -0.00105 0.00103 -0.00065 0.00106 -0.00109 101 4XZ -0.00039 -0.00318 -0.00014 -0.00078 0.00043 102 4YZ -0.00023 -0.00109 -0.00026 -0.00013 0.00112 103 13 H 1S 0.00267 -0.00376 0.01511 -0.01028 0.00107 104 2S 0.00750 0.01752 0.01456 -0.00309 0.00192 105 14 H 1S -0.00157 0.02116 0.01218 0.00492 -0.01198 106 2S -0.00372 0.04047 0.01052 0.01541 -0.01649 107 15 C 1S 0.00142 0.00020 0.00293 -0.00195 0.00103 108 2S -0.00085 0.00154 -0.00665 0.00394 -0.00307 109 2PX -0.00288 0.00203 -0.01912 0.00929 -0.00827 110 2PY -0.00407 -0.00699 -0.02177 0.01305 -0.00336 111 2PZ 0.00073 -0.00889 -0.00633 -0.00229 -0.00099 112 3S -0.01153 -0.00493 -0.00630 0.00391 -0.00662 113 3PX -0.00570 0.00049 -0.00099 0.00036 -0.00335 114 3PY -0.00236 -0.00362 0.00104 0.00040 -0.00360 115 3PZ 0.00177 -0.00632 0.00981 -0.00865 0.00316 116 4XX 0.00108 0.00000 0.00393 -0.00216 0.00140 117 4YY -0.00027 0.00087 0.00010 0.00074 -0.00002 118 4ZZ -0.00012 -0.00055 -0.00430 0.00168 -0.00111 119 4XY 0.00041 0.00103 -0.00114 0.00058 0.00146 120 4XZ 0.00024 0.00054 0.00091 -0.00009 0.00041 121 4YZ 0.00044 0.00130 0.00362 -0.00203 0.00076 122 16 C 1S 0.00316 -0.00120 0.01378 -0.01495 0.00667 123 2S -0.00844 0.00311 -0.02980 0.03249 -0.01121 124 2PX -0.00391 -0.01247 -0.01795 0.01712 -0.02744 125 2PY -0.00287 -0.00167 -0.01091 0.00934 -0.00536 126 2PZ -0.00390 -0.01683 -0.02378 0.01823 -0.01024 127 3S -0.00464 0.03078 -0.01262 0.04971 -0.02505 128 3PX 0.00084 -0.01745 -0.00033 -0.00109 -0.00335 129 3PY -0.00389 0.01105 -0.01313 0.01084 -0.00017 130 3PZ 0.01145 -0.00387 -0.00409 0.01377 -0.00458 131 4XX 0.00425 -0.00015 -0.00037 -0.00288 0.00191 132 4YY -0.00160 0.00133 -0.00046 0.00097 0.00002 133 4ZZ -0.00060 0.00092 0.00214 0.00047 -0.00049 134 4XY -0.00092 -0.00156 -0.00183 0.00107 -0.00141 135 4XZ -0.00090 0.00047 -0.00314 0.00254 -0.00319 136 4YZ -0.00092 -0.00227 0.00037 -0.00058 -0.00013 137 17 C 1S -0.00238 -0.01215 0.00573 -0.00564 -0.00405 138 2S 0.00465 0.03158 -0.00585 0.01191 0.00575 139 2PX 0.01225 0.03352 -0.04519 0.03169 0.01737 140 2PY -0.00625 -0.01929 -0.00647 -0.00033 -0.00121 141 2PZ 0.00464 0.02165 -0.01892 0.01421 0.00384 142 3S 0.01429 0.05429 -0.02402 0.02237 0.02294 143 3PX 0.00618 -0.00360 -0.00502 0.00228 0.00541 144 3PY -0.00137 -0.02882 -0.00571 -0.00850 0.00376 145 3PZ 0.01526 0.01511 -0.01478 0.00791 0.01007 146 4XX 0.00172 -0.00293 0.00011 -0.00231 -0.00022 147 4YY -0.00155 0.00187 0.00034 0.00179 -0.00101 148 4ZZ 0.00047 0.00038 0.00056 -0.00013 0.00094 149 4XY -0.00005 -0.00192 -0.00082 -0.00027 -0.00044 150 4XZ 0.00087 0.00297 -0.00423 0.00260 0.00164 151 4YZ 0.00057 0.00009 -0.00109 0.00044 0.00008 152 18 H 1S 0.00318 -0.00027 0.01965 -0.00990 0.00683 153 2S 0.00411 -0.00176 0.03041 -0.01710 0.00972 154 19 H 1S -0.00129 0.01523 0.00534 0.00467 0.00007 155 2S 0.00844 0.00002 0.01675 -0.00650 0.00406 156 20 H 1S 0.00139 0.00246 0.00732 -0.00274 0.00182 157 2S 0.00765 -0.02104 0.00271 -0.00877 0.00464 158 21 H 1S -0.00090 -0.00302 -0.01736 0.00573 -0.00497 159 2S 0.00040 0.00088 -0.03034 0.01336 -0.00726 160 22 O 1S -0.00027 0.00413 -0.00416 0.00247 0.00237 161 2S 0.00140 -0.00616 0.00981 -0.00543 -0.00616 162 2PX 0.00031 -0.02764 0.03437 -0.02424 -0.01140 163 2PY -0.00098 0.00007 0.03530 -0.02461 -0.01083 164 2PZ -0.00043 -0.00230 0.01524 0.00023 0.00294 165 3S -0.00012 -0.03688 0.01846 -0.01606 -0.00809 166 3PX -0.00225 -0.02933 0.02594 -0.01989 -0.00974 167 3PY 0.00042 -0.00130 0.02889 -0.01990 -0.00721 168 3PZ -0.00052 0.00076 0.01375 0.00028 0.00128 169 4XX 0.00019 0.00230 0.00044 0.00054 0.00040 170 4YY 0.00005 0.00132 0.00068 -0.00038 -0.00053 171 4ZZ 0.00043 0.00078 -0.00147 0.00091 0.00015 172 4XY -0.00016 -0.00126 0.00158 -0.00121 -0.00062 173 4XZ -0.00004 0.00025 -0.00054 0.00053 0.00013 174 4YZ 0.00022 0.00021 0.00036 0.00015 0.00008 175 23 O 1S -0.00276 0.00031 -0.00264 0.00349 -0.00618 176 2S 0.00730 0.00301 -0.00079 -0.00258 0.01400 177 2PX 0.01872 0.01298 0.04671 -0.03138 0.03727 178 2PY 0.00053 0.00388 0.05802 -0.02943 0.00032 179 2PZ 0.00256 0.01806 0.07122 -0.03084 0.01783 180 3S 0.01235 -0.01717 0.01813 -0.03043 0.02538 181 3PX 0.01188 0.00258 0.03702 -0.02979 0.02761 182 3PY -0.00088 0.00488 0.03893 -0.01740 -0.00191 183 3PZ 0.00306 0.01966 0.05339 -0.02134 0.01537 184 4XX -0.00047 0.00075 -0.00022 0.00143 -0.00019 185 4YY 0.00004 0.00110 -0.00365 0.00231 -0.00057 186 4ZZ 0.00056 0.00173 -0.00021 0.00066 -0.00026 187 4XY -0.00061 -0.00034 -0.00095 0.00083 -0.00138 188 4XZ -0.00005 0.00005 0.00116 -0.00047 -0.00006 189 4YZ -0.00031 -0.00086 -0.00212 0.00078 -0.00061 26 27 28 29 30 26 3PZ 0.14470 27 4XX 0.00000 0.00097 28 4YY -0.00058 -0.00037 0.00082 29 4ZZ 0.00034 0.00027 0.00000 0.00083 30 4XY -0.00565 0.00003 0.00002 -0.00017 0.00151 31 4XZ -0.00035 -0.00021 0.00027 0.00007 -0.00025 32 4YZ -0.00631 -0.00011 -0.00001 0.00019 -0.00043 33 4 H 1S -0.02991 0.00404 -0.00144 -0.00363 0.01325 34 2S -0.02532 0.00420 -0.00130 -0.00059 0.01229 35 5 C 1S 0.00147 0.00335 -0.00582 0.00254 0.00029 36 2S 0.00115 -0.00751 0.01031 -0.00552 -0.00005 37 2PX 0.07726 0.00077 -0.00086 0.00058 -0.01440 38 2PY -0.00804 -0.01102 0.00475 -0.00800 0.00082 39 2PZ 0.18319 0.00038 0.00063 -0.00127 -0.00007 40 3S -0.00679 -0.00724 0.01010 -0.00391 -0.00255 41 3PX 0.06091 0.00027 -0.00005 -0.00007 -0.00538 42 3PY -0.00279 -0.00353 0.00156 -0.00216 -0.00150 43 3PZ 0.12777 0.00070 0.00015 -0.00102 -0.00251 44 4XX 0.00070 0.00042 -0.00016 0.00033 0.00004 45 4YY 0.00015 -0.00016 -0.00004 -0.00036 -0.00009 46 4ZZ -0.00102 0.00033 -0.00036 0.00035 0.00003 47 4XY 0.00251 -0.00004 0.00009 -0.00003 0.00096 48 4XZ 0.00050 -0.00003 -0.00015 -0.00004 0.00003 49 4YZ 0.00903 -0.00001 -0.00004 0.00005 -0.00074 50 6 H 1S 0.00147 0.00150 0.00121 0.00125 -0.00832 51 2S 0.00471 0.00295 -0.00164 0.00186 -0.00870 52 7 C 1S -0.00264 -0.00004 -0.00070 -0.00004 -0.00166 53 2S -0.00325 0.00006 0.00139 0.00013 0.00340 54 2PX -0.00849 0.00044 0.00288 -0.00045 0.00836 55 2PY -0.00377 0.00016 0.00286 0.00003 0.00492 56 2PZ -0.04033 -0.00016 -0.00156 0.00008 -0.00518 57 3S 0.00661 0.00010 0.00087 0.00006 0.00552 58 3PX -0.00450 0.00125 0.00062 -0.00008 0.00399 59 3PY 0.00477 0.00021 0.00066 -0.00002 0.00269 60 3PZ -0.02332 -0.00033 -0.00031 -0.00046 -0.00235 61 4XX 0.00607 0.00001 0.00021 -0.00002 -0.00010 62 4YY 0.00017 -0.00019 -0.00008 -0.00013 -0.00018 63 4ZZ -0.00604 0.00004 -0.00003 0.00009 0.00003 64 4XY 0.00088 -0.00026 0.00026 -0.00018 0.00023 65 4XZ 0.00456 0.00006 -0.00019 0.00003 -0.00033 66 4YZ 0.00017 0.00009 -0.00014 0.00014 -0.00025 67 8 H 1S 0.00148 -0.00069 -0.00105 -0.00035 -0.00167 68 2S 0.00251 -0.00115 -0.00100 -0.00063 -0.00207 69 9 C 1S 0.01151 -0.00016 0.00035 -0.00140 -0.00072 70 2S -0.02233 -0.00049 -0.00117 0.00255 0.00164 71 2PX -0.01262 -0.00068 -0.00135 0.00302 0.00093 72 2PY -0.00351 0.00060 -0.00073 0.00082 0.00169 73 2PZ 0.01512 0.00009 0.00248 -0.00621 -0.00383 74 3S -0.04640 -0.00044 -0.00220 0.00335 0.00319 75 3PX 0.00011 -0.00070 -0.00053 0.00140 -0.00013 76 3PY -0.01667 0.00007 0.00015 0.00043 0.00169 77 3PZ 0.00482 0.00064 0.00100 -0.00357 -0.00269 78 4XX 0.00179 0.00002 0.00004 -0.00023 -0.00010 79 4YY -0.00208 -0.00017 0.00027 -0.00002 -0.00003 80 4ZZ 0.00071 0.00030 -0.00027 0.00011 -0.00002 81 4XY -0.00034 -0.00002 -0.00004 0.00010 0.00004 82 4XZ -0.00401 0.00007 0.00005 0.00010 0.00034 83 4YZ -0.00093 0.00008 -0.00013 -0.00014 -0.00003 84 10 H 1S -0.01372 0.00015 -0.00054 0.00033 0.00060 85 2S -0.00148 0.00090 -0.00033 -0.00035 0.00064 86 11 H 1S 0.01041 0.00039 0.00039 -0.00230 -0.00140 87 2S 0.03560 0.00005 0.00022 -0.00241 -0.00318 88 12 C 1S 0.01079 0.00015 -0.00015 -0.00040 0.00000 89 2S -0.02582 -0.00022 0.00033 0.00071 -0.00032 90 2PX -0.01693 -0.00001 -0.00051 0.00077 -0.00050 91 2PY 0.00344 -0.00143 0.00129 0.00018 -0.00026 92 2PZ 0.05386 0.00026 0.00033 -0.00097 0.00104 93 3S -0.05321 -0.00093 0.00145 0.00120 -0.00035 94 3PX -0.00505 -0.00014 -0.00008 0.00018 -0.00006 95 3PY 0.01000 -0.00101 0.00151 -0.00023 -0.00029 96 3PZ 0.02963 -0.00010 0.00035 -0.00060 0.00105 97 4XX 0.00290 0.00005 0.00002 -0.00007 0.00004 98 4YY -0.00156 -0.00005 -0.00007 0.00005 -0.00005 99 4ZZ -0.00047 0.00007 0.00002 -0.00001 0.00008 100 4XY 0.00068 -0.00003 -0.00001 0.00005 0.00002 101 4XZ -0.00225 0.00001 -0.00010 0.00007 -0.00021 102 4YZ -0.00104 -0.00003 0.00006 -0.00016 -0.00025 103 13 H 1S 0.00044 0.00038 -0.00042 0.00039 -0.00008 104 2S 0.01509 0.00069 -0.00073 0.00031 -0.00060 105 14 H 1S 0.01900 0.00034 0.00027 -0.00025 0.00123 106 2S 0.03227 0.00046 0.00027 -0.00029 0.00204 107 15 C 1S 0.00015 -0.00010 -0.00002 -0.00014 0.00006 108 2S 0.00180 0.00037 -0.00014 0.00023 -0.00015 109 2PX 0.00169 0.00062 -0.00037 0.00008 -0.00021 110 2PY -0.00690 0.00041 0.00032 0.00041 0.00063 111 2PZ -0.00957 -0.00049 0.00007 0.00008 0.00028 112 3S -0.00221 0.00016 -0.00013 0.00024 -0.00006 113 3PX 0.00060 -0.00002 0.00000 -0.00002 -0.00007 114 3PY -0.00016 0.00021 0.00009 0.00010 0.00050 115 3PZ -0.00608 -0.00066 0.00018 0.00044 0.00025 116 4XX -0.00003 -0.00013 0.00008 0.00008 0.00004 117 4YY 0.00101 0.00011 -0.00005 -0.00002 -0.00004 118 4ZZ -0.00079 0.00004 -0.00003 -0.00005 0.00001 119 4XY 0.00047 -0.00006 0.00004 0.00007 -0.00007 120 4XZ 0.00052 0.00003 -0.00001 -0.00001 -0.00001 121 4YZ 0.00184 -0.00007 0.00001 0.00002 -0.00004 122 16 C 1S -0.00344 -0.00164 0.00020 -0.00024 -0.00003 123 2S 0.00858 0.00333 -0.00083 -0.00029 0.00019 124 2PX 0.00377 0.00827 -0.00310 -0.00309 -0.00045 125 2PY 0.00721 0.00204 -0.00061 -0.00006 0.00015 126 2PZ -0.00602 0.00467 -0.00059 -0.00230 0.00041 127 3S 0.03393 0.00343 -0.00171 0.00065 0.00123 128 3PX -0.00600 0.00264 -0.00110 -0.00090 0.00010 129 3PY 0.01373 0.00069 0.00038 -0.00040 -0.00008 130 3PZ 0.00462 0.00216 -0.00040 -0.00035 0.00128 131 4XX -0.00246 0.00021 -0.00022 -0.00020 -0.00027 132 4YY 0.00153 -0.00023 0.00028 -0.00003 -0.00006 133 4ZZ 0.00153 -0.00015 0.00001 0.00031 0.00019 134 4XY -0.00087 0.00016 0.00009 -0.00009 -0.00011 135 4XZ 0.00059 0.00045 -0.00021 -0.00007 0.00001 136 4YZ -0.00134 0.00003 0.00011 -0.00008 -0.00002 137 17 C 1S -0.01050 -0.00012 -0.00004 -0.00010 0.00033 138 2S 0.02606 0.00006 0.00027 0.00030 -0.00100 139 2PX 0.02778 0.00108 -0.00029 -0.00005 -0.00053 140 2PY -0.01479 -0.00109 0.00139 -0.00028 0.00116 141 2PZ 0.01649 -0.00016 0.00026 0.00000 -0.00060 142 3S 0.04347 -0.00004 0.00135 -0.00041 -0.00354 143 3PX 0.00087 0.00046 -0.00012 0.00004 0.00040 144 3PY -0.01937 -0.00103 0.00136 -0.00019 0.00083 145 3PZ 0.01042 0.00057 -0.00014 0.00000 -0.00143 146 4XX -0.00138 -0.00001 0.00010 -0.00002 0.00042 147 4YY 0.00104 0.00003 -0.00005 -0.00003 -0.00016 148 4ZZ -0.00028 0.00001 -0.00007 0.00006 -0.00019 149 4XY -0.00144 0.00020 -0.00006 -0.00008 0.00012 150 4XZ 0.00201 0.00004 -0.00003 0.00000 -0.00013 151 4YZ 0.00038 0.00018 -0.00004 -0.00006 0.00006 152 18 H 1S 0.00018 -0.00051 0.00034 0.00022 0.00013 153 2S -0.00144 -0.00095 0.00054 0.00032 0.00025 154 19 H 1S 0.01324 -0.00127 -0.00017 0.00185 0.00038 155 2S 0.00322 -0.00173 -0.00021 0.00241 0.00133 156 20 H 1S 0.00162 0.00073 -0.00052 0.00005 -0.00059 157 2S -0.01679 0.00113 -0.00076 0.00010 -0.00032 158 21 H 1S -0.00434 0.00009 -0.00011 -0.00016 0.00005 159 2S -0.00169 0.00060 -0.00024 -0.00075 -0.00008 160 22 O 1S 0.00262 -0.00007 -0.00007 0.00004 -0.00036 161 2S -0.00297 0.00028 0.00007 -0.00009 0.00069 162 2PX -0.02261 -0.00028 0.00038 0.00034 0.00170 163 2PY 0.01097 0.00010 -0.00037 -0.00028 0.00008 164 2PZ -0.00786 0.00002 -0.00009 0.00012 -0.00014 165 3S -0.02377 -0.00007 0.00035 0.00006 0.00294 166 3PX -0.02264 -0.00026 0.00026 0.00019 0.00183 167 3PY 0.00668 0.00004 -0.00033 -0.00013 0.00025 168 3PZ -0.00416 -0.00001 -0.00002 0.00012 -0.00018 169 4XX 0.00161 0.00002 -0.00002 0.00002 -0.00012 170 4YY 0.00141 0.00002 -0.00002 -0.00001 -0.00007 171 4ZZ 0.00040 0.00008 -0.00005 -0.00001 -0.00006 172 4XY -0.00090 -0.00006 0.00006 0.00001 0.00010 173 4XZ 0.00005 0.00000 0.00000 0.00000 -0.00001 174 4YZ 0.00003 0.00005 -0.00003 0.00000 -0.00001 175 23 O 1S 0.00124 0.00025 0.00012 0.00013 0.00015 176 2S -0.00099 -0.00048 -0.00011 0.00013 -0.00031 177 2PX 0.00796 -0.00343 0.00142 0.00177 -0.00041 178 2PY 0.01517 0.00023 -0.00056 -0.00086 0.00006 179 2PZ 0.02822 -0.00045 0.00063 0.00133 -0.00035 180 3S -0.01924 -0.00074 -0.00049 -0.00072 -0.00107 181 3PX 0.00023 -0.00244 0.00089 0.00106 -0.00050 182 3PY 0.01255 0.00020 -0.00043 -0.00049 0.00011 183 3PZ 0.02434 -0.00094 0.00068 0.00123 -0.00036 184 4XX 0.00124 0.00011 0.00002 0.00002 0.00005 185 4YY 0.00017 0.00000 0.00004 0.00006 -0.00003 186 4ZZ 0.00131 -0.00002 -0.00003 0.00008 0.00000 187 4XY 0.00017 0.00016 -0.00007 -0.00007 0.00002 188 4XZ 0.00040 0.00005 0.00000 -0.00003 0.00000 189 4YZ -0.00120 -0.00004 0.00001 -0.00005 0.00001 31 32 33 34 35 31 4XZ 0.00051 32 4YZ 0.00004 0.00086 33 4 H 1S -0.00579 -0.00660 0.21642 34 2S -0.00377 -0.00606 0.16937 0.15345 35 5 C 1S -0.00066 -0.00017 0.01320 0.01604 2.05400 36 2S 0.00155 0.00001 -0.02667 -0.02654 -0.06268 37 2PX 0.00064 -0.00009 -0.01733 -0.04733 -0.00303 38 2PY 0.00250 -0.00038 -0.04299 -0.07787 -0.00246 39 2PZ 0.00026 -0.01440 0.00900 0.02250 0.00138 40 3S 0.00285 0.00143 -0.04593 -0.04419 -0.17256 41 3PX 0.00036 -0.00241 -0.00297 -0.01166 0.00391 42 3PY 0.00154 0.00043 -0.02236 -0.03624 0.00389 43 3PZ 0.00050 -0.00903 0.00147 0.00471 -0.00140 44 4XX -0.00003 0.00001 0.00150 0.00295 -0.01715 45 4YY -0.00015 0.00004 0.00121 -0.00164 -0.01790 46 4ZZ -0.00004 -0.00005 0.00125 0.00186 -0.01234 47 4XY -0.00003 -0.00074 0.00832 0.00870 0.00246 48 4XZ 0.00003 0.00003 -0.00019 -0.00062 0.00354 49 4YZ -0.00003 -0.00016 -0.00405 -0.00415 -0.00116 50 6 H 1S -0.00019 0.00405 -0.02049 -0.02553 -0.06269 51 2S -0.00062 0.00415 -0.02553 -0.03384 -0.01614 52 7 C 1S -0.00001 0.00088 -0.00740 -0.01142 0.01179 53 2S 0.00025 -0.00189 0.01695 0.02086 -0.01945 54 2PX -0.00060 -0.00510 0.03330 0.06372 -0.05694 55 2PY 0.00003 -0.00263 0.01818 0.03098 -0.02738 56 2PZ 0.00068 0.00066 -0.01772 -0.03799 0.02802 57 3S -0.00036 -0.00276 0.03327 0.04004 -0.00547 58 3PX -0.00040 -0.00264 0.02686 0.03863 -0.01240 59 3PY -0.00042 -0.00127 0.00602 0.01544 -0.01089 60 3PZ 0.00067 0.00073 -0.01479 -0.02357 0.00566 61 4XX 0.00001 -0.00033 0.00071 0.00140 -0.00373 62 4YY 0.00005 0.00009 -0.00235 -0.00308 0.00122 63 4ZZ 0.00001 0.00036 0.00033 -0.00013 0.00084 64 4XY 0.00004 -0.00023 -0.00103 -0.00026 -0.00385 65 4XZ 0.00002 -0.00015 -0.00050 -0.00158 0.00407 66 4YZ -0.00004 -0.00009 0.00042 -0.00020 0.00205 67 8 H 1S 0.00021 0.00090 -0.00969 -0.01612 0.00911 68 2S 0.00024 0.00121 -0.02008 -0.02472 0.00921 69 9 C 1S 0.00063 -0.00069 -0.00266 -0.00336 -0.00193 70 2S -0.00163 0.00117 0.00743 0.01165 0.00376 71 2PX -0.00050 0.00101 0.00053 0.01266 0.00121 72 2PY -0.00118 0.00121 0.00573 0.01110 -0.00363 73 2PZ 0.00701 -0.00297 -0.01880 -0.03980 -0.00523 74 3S -0.00198 0.00227 0.01642 0.02061 0.00692 75 3PX -0.00003 0.00049 -0.00678 -0.00032 -0.00122 76 3PY -0.00029 0.00077 0.00712 0.01055 -0.00240 77 3PZ 0.00335 -0.00135 -0.01706 -0.02643 -0.00349 78 4XX 0.00020 -0.00014 -0.00034 -0.00132 -0.00033 79 4YY 0.00016 0.00007 0.00006 -0.00025 -0.00017 80 4ZZ -0.00030 0.00009 0.00002 0.00087 0.00045 81 4XY -0.00002 0.00007 0.00003 0.00053 0.00002 82 4XZ 0.00018 -0.00006 0.00229 0.00355 -0.00006 83 4YZ 0.00016 -0.00013 -0.00045 -0.00119 0.00019 84 10 H 1S 0.00152 -0.00024 0.00195 0.00471 -0.00054 85 2S 0.00176 -0.00152 0.00881 0.01151 -0.00086 86 11 H 1S 0.00102 -0.00065 -0.00671 -0.01899 -0.00038 87 2S 0.00084 -0.00078 -0.01873 -0.03341 0.00016 88 12 C 1S -0.00005 -0.00026 -0.00052 0.00036 -0.00289 89 2S 0.00021 0.00085 0.00023 -0.00339 0.00454 90 2PX -0.00028 0.00041 -0.00053 -0.00507 0.00707 91 2PY 0.00068 -0.00119 0.00102 0.00047 -0.00106 92 2PZ 0.00000 -0.00023 -0.00095 0.01039 -0.00893 93 3S 0.00057 0.00253 0.00324 -0.00240 0.01138 94 3PX 0.00004 -0.00030 0.00032 -0.00180 0.00703 95 3PY 0.00086 -0.00142 0.00227 0.00192 -0.00125 96 3PZ -0.00013 -0.00014 -0.00116 0.00589 -0.00879 97 4XX 0.00000 -0.00006 0.00015 0.00069 -0.00108 98 4YY -0.00002 0.00012 -0.00039 -0.00061 0.00024 99 4ZZ 0.00001 -0.00007 0.00057 0.00051 -0.00041 100 4XY 0.00001 -0.00001 -0.00012 0.00032 -0.00022 101 4XZ 0.00000 0.00030 -0.00070 -0.00167 0.00167 102 4YZ 0.00021 -0.00003 -0.00089 -0.00210 0.00023 103 13 H 1S -0.00044 0.00102 -0.00086 -0.00114 0.00363 104 2S -0.00064 0.00048 -0.00033 -0.00117 0.00398 105 14 H 1S -0.00014 -0.00041 0.00327 0.01132 -0.00777 106 2S -0.00020 -0.00220 0.00828 0.02018 -0.01015 107 15 C 1S -0.00009 0.00011 0.00008 -0.00001 -0.00033 108 2S 0.00006 -0.00036 0.00070 0.00166 0.00092 109 2PX 0.00035 -0.00049 0.00077 0.00380 0.00180 110 2PY 0.00042 -0.00058 0.00349 0.00558 -0.00331 111 2PZ -0.00014 0.00056 0.00023 0.00096 0.00010 112 3S 0.00017 -0.00021 -0.00066 0.00060 0.00116 113 3PX 0.00014 -0.00013 -0.00196 -0.00125 -0.00071 114 3PY 0.00012 -0.00029 0.00281 0.00564 -0.00166 115 3PZ -0.00029 0.00060 -0.00165 -0.00252 -0.00097 116 4XX -0.00010 0.00006 -0.00029 -0.00088 -0.00048 117 4YY 0.00007 -0.00005 0.00015 0.00033 0.00036 118 4ZZ 0.00001 -0.00003 0.00043 0.00079 0.00017 119 4XY -0.00001 0.00008 -0.00049 -0.00123 0.00013 120 4XZ 0.00000 -0.00002 0.00012 0.00008 0.00007 121 4YZ -0.00005 0.00011 -0.00037 -0.00051 0.00029 122 16 C 1S -0.00052 0.00118 -0.00388 -0.00601 -0.00171 123 2S 0.00170 -0.00256 0.00881 0.01280 0.00267 124 2PX 0.00193 -0.00367 0.01215 0.02985 0.00573 125 2PY 0.00004 -0.00244 0.00738 0.01416 -0.00364 126 2PZ 0.00018 -0.00263 0.01439 0.01932 0.00121 127 3S 0.00120 -0.00407 0.02297 0.03095 0.00725 128 3PX 0.00114 -0.00070 0.00252 0.00647 0.00143 129 3PY 0.00064 -0.00202 0.00451 0.00846 -0.00292 130 3PZ -0.00036 -0.00174 0.02012 0.02362 0.00414 131 4XX -0.00018 0.00021 -0.00208 -0.00309 0.00017 132 4YY 0.00014 0.00000 0.00007 -0.00002 -0.00014 133 4ZZ -0.00014 -0.00004 0.00131 0.00183 -0.00016 134 4XY 0.00012 -0.00011 0.00028 0.00070 -0.00002 135 4XZ 0.00000 -0.00023 0.00109 0.00284 0.00045 136 4YZ 0.00001 0.00002 0.00019 0.00023 -0.00028 137 17 C 1S -0.00031 0.00004 0.00002 0.00163 -0.00387 138 2S 0.00039 0.00001 -0.00029 -0.00366 0.00748 139 2PX 0.00069 0.00017 0.00337 -0.00172 0.00791 140 2PY 0.00102 0.00093 0.00212 0.00277 -0.00302 141 2PZ -0.00006 0.00061 -0.00062 -0.00380 0.00383 142 3S 0.00169 -0.00106 -0.00306 -0.01212 0.01283 143 3PX 0.00017 0.00056 0.00343 0.00268 0.00782 144 3PY 0.00074 0.00103 0.00164 0.00228 -0.00255 145 3PZ 0.00025 0.00000 -0.00131 -0.00543 0.00156 146 4XX -0.00008 0.00001 0.00114 0.00260 -0.00213 147 4YY 0.00008 -0.00003 -0.00052 -0.00101 0.00031 148 4ZZ -0.00003 -0.00006 -0.00027 -0.00092 0.00035 149 4XY 0.00002 -0.00013 0.00053 0.00128 -0.00040 150 4XZ 0.00005 -0.00003 0.00003 -0.00064 0.00116 151 4YZ 0.00000 -0.00017 0.00074 0.00120 0.00003 152 18 H 1S -0.00037 0.00028 -0.00158 -0.00429 -0.00200 153 2S -0.00051 0.00061 -0.00373 -0.00745 -0.00364 154 19 H 1S 0.00000 0.00001 -0.00027 0.00066 -0.00019 155 2S -0.00107 0.00112 0.00557 0.00606 0.00091 156 20 H 1S 0.00000 -0.00094 -0.00010 -0.00038 0.00187 157 2S -0.00007 -0.00048 0.00152 0.00091 0.00089 158 21 H 1S 0.00008 -0.00003 0.00126 0.00304 0.00080 159 2S 0.00032 -0.00037 0.00307 0.00579 0.00129 160 22 O 1S 0.00003 -0.00003 -0.00107 -0.00274 0.00131 161 2S -0.00007 -0.00015 0.00251 0.00675 -0.00367 162 2PX -0.00073 -0.00065 0.00240 0.00901 -0.01074 163 2PY -0.00053 0.00003 -0.00021 0.00685 0.00080 164 2PZ 0.00026 -0.00064 -0.00132 -0.00497 -0.00083 165 3S -0.00027 0.00096 0.00774 0.01550 -0.00364 166 3PX -0.00058 -0.00018 0.00293 0.00857 -0.00734 167 3PY -0.00052 0.00016 -0.00010 0.00509 0.00038 168 3PZ 0.00015 -0.00072 -0.00061 -0.00297 -0.00195 169 4XX -0.00001 -0.00005 -0.00031 -0.00065 0.00009 170 4YY 0.00000 -0.00006 -0.00015 0.00011 -0.00034 171 4ZZ 0.00002 -0.00011 0.00014 0.00019 -0.00029 172 4XY -0.00002 0.00001 0.00015 0.00048 -0.00039 173 4XZ 0.00001 0.00000 0.00000 -0.00014 -0.00005 174 4YZ 0.00000 -0.00006 0.00010 0.00008 -0.00003 175 23 O 1S 0.00009 -0.00035 0.00192 0.00372 -0.00025 176 2S -0.00025 0.00057 -0.00325 -0.00770 0.00096 177 2PX -0.00175 0.00246 -0.01304 -0.03081 -0.00242 178 2PY -0.00027 0.00047 0.00114 0.00752 0.00238 179 2PZ -0.00028 0.00095 -0.00600 -0.00821 -0.00015 180 3S -0.00002 0.00263 -0.01641 -0.02447 0.00030 181 3PX -0.00105 0.00231 -0.01370 -0.02655 -0.00243 182 3PY -0.00022 0.00020 0.00218 0.00703 0.00214 183 3PZ -0.00038 0.00076 -0.00477 -0.00801 -0.00020 184 4XX 0.00001 -0.00018 0.00090 0.00108 -0.00003 185 4YY 0.00000 -0.00008 0.00017 0.00005 0.00004 186 4ZZ -0.00005 -0.00003 0.00039 0.00065 0.00029 187 4XY 0.00005 -0.00012 0.00068 0.00158 0.00008 188 4XZ -0.00001 -0.00002 0.00016 0.00025 0.00002 189 4YZ 0.00001 0.00001 0.00004 0.00003 -0.00002 36 37 38 39 40 36 2S 0.32459 37 2PX -0.00028 0.39152 38 2PY 0.00475 -0.00662 0.42447 39 2PZ 0.00186 -0.02663 0.00414 0.35113 40 3S 0.26701 0.00479 -0.02192 -0.00618 0.27814 41 3PX 0.00385 0.15708 0.00985 0.03966 -0.01288 42 3PY -0.02323 0.01828 0.13335 -0.00418 -0.01704 43 3PZ -0.00146 0.04069 -0.00279 0.21645 0.00125 44 4XX -0.00314 -0.00116 -0.01404 -0.00028 -0.00096 45 4YY -0.00074 0.00436 0.01044 -0.00193 -0.00163 46 4ZZ -0.01296 -0.00017 -0.00345 0.00090 -0.00892 47 4XY -0.00481 -0.01188 0.00403 0.01228 -0.00667 48 4XZ -0.00720 -0.00020 0.00812 -0.00096 -0.00706 49 4YZ 0.00238 0.01235 -0.00200 0.00676 0.00228 50 6 H 1S 0.11750 0.19266 -0.15419 -0.09479 0.11584 51 2S 0.03036 0.17594 -0.13000 -0.08542 0.04425 52 7 C 1S -0.02285 0.05018 0.02567 -0.02580 0.02296 53 2S 0.03533 -0.09960 -0.05670 0.05223 -0.00128 54 2PX 0.11872 -0.20251 -0.12425 0.12636 0.11262 55 2PY 0.05231 -0.09733 -0.05171 0.05108 0.09434 56 2PZ -0.06074 0.12440 0.06148 -0.01386 -0.02178 57 3S 0.01790 -0.11595 -0.03045 0.05836 -0.05405 58 3PX 0.03108 -0.07994 -0.06392 0.05457 0.02514 59 3PY 0.02312 -0.04492 -0.00695 0.02280 0.01686 60 3PZ -0.01566 0.04485 0.03055 -0.00940 0.00860 61 4XX 0.00682 0.00322 -0.00627 0.00705 0.00766 62 4YY -0.00247 0.00162 0.00912 -0.00078 -0.00636 63 4ZZ -0.00238 0.00129 -0.00014 -0.00931 0.00107 64 4XY 0.00746 -0.00772 0.00294 0.00630 0.00672 65 4XZ -0.00783 0.00830 0.00580 0.00294 -0.00795 66 4YZ -0.00403 0.00653 -0.00130 0.00095 -0.00278 67 8 H 1S -0.01805 0.01758 0.03300 -0.00977 -0.06394 68 2S -0.01746 0.02834 0.06006 -0.01611 -0.05661 69 9 C 1S 0.00375 0.00201 0.00190 0.01491 0.00400 70 2S -0.00608 -0.00743 -0.00445 -0.03351 -0.01696 71 2PX -0.00331 -0.00821 -0.00492 -0.02147 -0.00256 72 2PY 0.00793 -0.01998 -0.00792 -0.00086 0.01668 73 2PZ 0.00790 0.01626 0.01290 0.05384 0.05774 74 3S -0.01568 -0.01082 -0.01110 -0.07486 -0.03352 75 3PX -0.00014 0.00260 0.00515 -0.00649 -0.00132 76 3PY 0.00682 -0.02235 -0.00423 -0.01078 0.01588 77 3PZ 0.00577 0.00854 0.01263 0.03011 0.02802 78 4XX 0.00051 0.00082 0.00004 0.00329 0.00235 79 4YY 0.00027 -0.00054 0.00136 -0.00210 0.00138 80 4ZZ -0.00070 -0.00036 -0.00222 -0.00030 -0.00258 81 4XY 0.00022 -0.00098 -0.00105 -0.00103 0.00065 82 4XZ 0.00023 -0.00117 0.00039 -0.00318 -0.00014 83 4YZ -0.00085 0.00135 -0.00023 0.00109 0.00026 84 10 H 1S 0.00087 -0.00570 -0.00267 -0.00376 0.01511 85 2S 0.00173 0.00197 -0.00750 0.01752 0.01456 86 11 H 1S -0.00004 0.00897 0.00157 0.02116 0.01218 87 2S -0.00285 0.02541 0.00372 0.04047 0.01052 88 12 C 1S 0.00498 -0.00430 -0.00188 0.01066 0.00864 89 2S -0.01389 0.01181 0.00464 -0.02718 -0.00551 90 2PX -0.01963 0.01283 0.00866 -0.01204 -0.02703 91 2PY 0.00355 -0.00216 0.00164 0.00292 -0.00569 92 2PZ 0.02428 -0.03449 -0.00611 0.01230 0.00226 93 3S -0.01697 0.01034 -0.00010 -0.06672 0.01101 94 3PX -0.01002 0.00472 0.01358 0.00371 -0.01290 95 3PY 0.00673 -0.00340 -0.00031 0.02334 0.01044 96 3PZ 0.01582 -0.03197 0.00334 0.01011 -0.00875 97 4XX 0.00178 -0.00118 -0.00098 0.00228 0.00171 98 4YY -0.00102 0.00137 0.00133 -0.00356 -0.00243 99 4ZZ 0.00034 -0.00222 -0.00212 0.00207 0.00058 100 4XY 0.00064 -0.00005 0.00033 0.00017 0.00103 101 4XZ -0.00393 0.00592 0.00294 -0.00763 -0.00414 102 4YZ -0.00088 0.00283 0.00131 0.00074 0.00028 103 13 H 1S -0.01011 0.00548 0.00453 -0.01994 -0.01744 104 2S -0.00995 0.02048 -0.00120 -0.00795 -0.01823 105 14 H 1S 0.01915 -0.02530 -0.01287 0.01603 0.02127 106 2S 0.02793 -0.03861 -0.01837 0.05536 0.03279 107 15 C 1S 0.00022 -0.00126 -0.00142 0.00020 0.00293 108 2S -0.00168 0.00426 0.00085 0.00154 -0.00665 109 2PX -0.00340 0.00724 0.00288 0.00203 -0.01912 110 2PY 0.00527 -0.00898 -0.00407 0.00699 0.02177 111 2PZ 0.00005 -0.00452 -0.00073 -0.00889 -0.00633 112 3S -0.00176 0.00629 0.01153 -0.00493 -0.00630 113 3PX 0.00113 -0.00074 0.00570 0.00049 -0.00099 114 3PY 0.00374 -0.00654 -0.00236 0.00362 -0.00104 115 3PZ 0.00163 -0.00866 -0.00177 -0.00632 0.00981 116 4XX 0.00108 -0.00217 -0.00108 0.00000 0.00393 117 4YY -0.00096 0.00180 0.00027 0.00087 0.00010 118 4ZZ -0.00026 0.00074 0.00012 -0.00055 -0.00430 119 4XY -0.00066 0.00064 0.00041 -0.00103 0.00114 120 4XZ -0.00023 0.00050 -0.00024 0.00054 0.00091 121 4YZ -0.00038 0.00037 0.00044 -0.00130 -0.00362 122 16 C 1S 0.00303 -0.01049 0.00238 -0.01215 0.00573 123 2S -0.00471 0.02353 -0.00465 0.03158 -0.00585 124 2PX -0.01046 0.03003 -0.01225 0.03352 -0.04519 125 2PY 0.00880 -0.00945 -0.00625 0.01929 0.00647 126 2PZ 0.00000 0.01249 -0.00464 0.02165 -0.01892 127 3S -0.01249 0.04056 -0.01429 0.05429 -0.02402 128 3PX -0.00527 0.00619 -0.00618 -0.00360 -0.00502 129 3PY 0.00780 0.00074 -0.00137 0.02882 0.00571 130 3PZ -0.00344 0.00371 -0.01526 0.01511 -0.01478 131 4XX -0.00055 -0.00210 -0.00172 -0.00293 0.00011 132 4YY 0.00042 0.00138 0.00155 0.00187 0.00034 133 4ZZ 0.00031 -0.00027 -0.00047 0.00038 0.00056 134 4XY 0.00050 0.00068 -0.00005 0.00192 0.00082 135 4XZ -0.00054 0.00222 -0.00087 0.00297 -0.00423 136 4YZ 0.00057 -0.00082 0.00057 -0.00009 0.00109 137 17 C 1S 0.00646 -0.01410 -0.00316 -0.00120 0.01378 138 2S -0.01574 0.03432 0.00844 0.00311 -0.02980 139 2PX -0.02331 0.02224 0.00391 -0.01247 -0.01795 140 2PY 0.00674 -0.01232 -0.00287 0.00167 0.01091 141 2PZ -0.00614 0.01802 0.00390 -0.01683 -0.02378 142 3S -0.02408 0.07862 0.00464 0.03078 -0.01262 143 3PX -0.00828 -0.00099 -0.00084 -0.01745 -0.00033 144 3PY 0.00762 -0.02024 -0.00389 -0.01105 0.01313 145 3PZ -0.00810 0.03151 -0.01145 -0.00387 -0.00409 146 4XX 0.00447 -0.01152 -0.00425 -0.00015 -0.00037 147 4YY -0.00125 0.00414 0.00160 0.00133 -0.00046 148 4ZZ -0.00152 0.00456 0.00060 0.00092 0.00214 149 4XY 0.00096 -0.00141 -0.00092 0.00156 0.00183 150 4XZ -0.00243 0.00354 0.00090 0.00047 -0.00314 151 4YZ 0.00016 -0.00011 -0.00092 0.00227 -0.00037 152 18 H 1S 0.00420 -0.00883 -0.00318 -0.00027 0.01965 153 2S 0.00726 -0.01711 -0.00411 -0.00176 0.03041 154 19 H 1S 0.00004 -0.00120 -0.00139 0.00246 0.00732 155 2S -0.00174 -0.01304 -0.00765 -0.02104 0.00271 156 20 H 1S -0.00540 0.01392 0.00129 0.01523 0.00534 157 2S -0.00407 0.00961 -0.00844 0.00002 0.01675 158 21 H 1S -0.00081 0.00181 0.00090 -0.00302 -0.01736 159 2S -0.00189 0.00657 -0.00040 0.00088 -0.03034 160 22 O 1S -0.00325 0.00792 0.00276 0.00031 -0.00264 161 2S 0.00742 -0.01462 -0.00730 0.00301 -0.00079 162 2PX 0.02804 -0.04571 -0.01872 0.01298 0.04671 163 2PY 0.00591 -0.00505 0.00053 -0.00388 -0.05802 164 2PZ -0.00103 0.00132 -0.00256 0.01806 0.07122 165 3S 0.01690 -0.06025 -0.01235 -0.01717 0.01813 166 3PX 0.02206 -0.04491 -0.01188 0.00258 0.03702 167 3PY 0.00502 -0.00919 -0.00088 -0.00488 -0.03893 168 3PZ 0.00079 0.00281 -0.00306 0.01966 0.05339 169 4XX -0.00081 0.00287 0.00047 0.00075 -0.00022 170 4YY -0.00004 0.00105 -0.00004 0.00110 -0.00365 171 4ZZ -0.00056 0.00165 -0.00056 0.00173 -0.00021 172 4XY 0.00135 -0.00213 -0.00061 0.00034 0.00095 173 4XZ -0.00014 0.00043 0.00005 0.00005 0.00116 174 4YZ -0.00011 0.00026 -0.00031 0.00086 0.00212 175 23 O 1S 0.00110 0.00118 0.00027 0.00413 -0.00416 176 2S -0.00324 -0.00115 -0.00140 -0.00616 0.00981 177 2PX 0.00361 -0.02379 -0.00031 -0.02764 0.03437 178 2PY -0.00165 0.00484 -0.00098 -0.00007 -0.03530 179 2PZ -0.00183 -0.00183 0.00043 -0.00230 0.01524 180 3S -0.00517 -0.00963 0.00012 -0.03688 0.01846 181 3PX 0.00280 -0.01972 0.00225 -0.02933 0.02594 182 3PY -0.00227 0.00674 0.00042 0.00130 -0.02889 183 3PZ -0.00106 0.00023 0.00052 0.00076 0.01375 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 41 42 43 44 45 41 3PX 0.07855 42 3PY 0.01037 0.05706 43 3PZ 0.04548 -0.00103 0.14470 44 4XX -0.00033 -0.00329 0.00000 0.00097 45 4YY 0.00162 0.00238 -0.00058 -0.00037 0.00082 46 4ZZ -0.00049 0.00013 0.00034 0.00027 0.00000 47 4XY -0.00220 0.00024 0.00565 -0.00003 -0.00002 48 4XZ 0.00020 0.00242 -0.00035 -0.00021 0.00027 49 4YZ 0.00610 -0.00013 0.00631 0.00011 0.00001 50 6 H 1S 0.06126 -0.04353 -0.02991 0.00404 -0.00144 51 2S 0.05408 -0.02567 -0.02532 0.00420 -0.00130 52 7 C 1S -0.00246 0.00510 0.00085 -0.00329 0.00122 53 2S -0.01895 -0.00337 0.01038 0.00623 -0.00292 54 2PX -0.08132 -0.07901 0.04552 -0.00268 -0.00335 55 2PY -0.03854 0.00791 0.02076 0.00683 -0.01093 56 2PZ 0.03075 0.04387 -0.00300 -0.00629 0.00182 57 3S -0.00883 0.00536 0.00599 0.00643 -0.00273 58 3PX -0.02847 -0.03444 0.01992 -0.00057 -0.00162 59 3PY -0.00932 0.00417 0.00575 0.00276 -0.00412 60 3PZ 0.00533 0.01767 -0.00286 -0.00314 0.00095 61 4XX 0.00208 -0.00282 0.00569 0.00025 -0.00026 62 4YY 0.00145 0.00153 -0.00078 -0.00056 0.00072 63 4ZZ -0.00163 0.00120 -0.00576 -0.00001 -0.00022 64 4XY -0.00274 -0.00053 0.00272 -0.00032 0.00000 65 4XZ 0.00496 0.00382 0.00318 0.00009 0.00008 66 4YZ 0.00232 0.00059 0.00110 -0.00012 0.00002 67 8 H 1S 0.01667 -0.00172 -0.00932 -0.00299 0.00652 68 2S 0.01749 0.00270 -0.01033 -0.00463 0.00677 69 9 C 1S 0.00343 0.00185 0.01079 0.00015 -0.00015 70 2S -0.00506 -0.00848 -0.02582 -0.00022 0.00033 71 2PX -0.01133 -0.01113 -0.01693 -0.00001 -0.00051 72 2PY -0.01424 -0.00553 -0.00344 0.00143 -0.00129 73 2PZ 0.00118 0.02933 0.05386 0.00026 0.00033 74 3S -0.01282 -0.01700 -0.05321 -0.00093 0.00145 75 3PX -0.00097 -0.00247 -0.00505 -0.00014 -0.00008 76 3PY -0.01455 -0.00042 -0.01000 0.00101 -0.00151 77 3PZ 0.00090 0.01657 0.02963 -0.00010 0.00035 78 4XX 0.00017 0.00084 0.00290 0.00005 0.00002 79 4YY -0.00038 0.00138 -0.00156 -0.00005 -0.00007 80 4ZZ 0.00007 -0.00191 -0.00047 0.00007 0.00002 81 4XY -0.00106 -0.00109 -0.00068 0.00003 0.00001 82 4XZ -0.00078 -0.00043 -0.00225 0.00001 -0.00010 83 4YZ 0.00013 0.00112 0.00104 0.00003 -0.00006 84 10 H 1S -0.01028 -0.00107 0.00044 0.00038 -0.00042 85 2S -0.00309 -0.00192 0.01509 0.00069 -0.00073 86 11 H 1S 0.00492 0.01198 0.01900 0.00034 0.00027 87 2S 0.01541 0.01649 0.03227 0.00046 0.00027 88 12 C 1S -0.00346 -0.00139 0.01151 -0.00016 0.00035 89 2S 0.00074 0.00974 -0.02233 -0.00049 -0.00117 90 2PX 0.01242 0.02069 -0.01262 -0.00068 -0.00135 91 2PY 0.00631 0.00098 0.00351 -0.00060 0.00073 92 2PZ -0.00418 -0.03621 0.01512 0.00009 0.00248 93 3S -0.00957 0.01547 -0.04640 -0.00044 -0.00220 94 3PX 0.00616 0.01235 0.00011 -0.00070 -0.00053 95 3PY 0.00302 0.00198 0.01667 -0.00007 -0.00015 96 3PZ -0.00130 -0.01388 0.00482 0.00064 0.00100 97 4XX -0.00029 -0.00186 0.00179 0.00002 0.00004 98 4YY 0.00040 -0.00021 -0.00208 -0.00017 0.00027 99 4ZZ -0.00049 0.00088 0.00071 0.00030 -0.00027 100 4XY -0.00045 -0.00075 0.00034 0.00002 0.00004 101 4XZ 0.00223 0.00251 -0.00401 0.00007 0.00005 102 4YZ 0.00085 0.00191 0.00093 -0.00008 0.00013 103 13 H 1S 0.00666 0.00310 -0.01372 0.00015 -0.00054 104 2S 0.01459 0.00113 -0.00148 0.00090 -0.00033 105 14 H 1S -0.01328 -0.02403 0.01041 0.00039 0.00039 106 2S -0.01713 -0.03132 0.03560 0.00005 0.00022 107 15 C 1S -0.00195 -0.00103 0.00015 -0.00010 -0.00002 108 2S 0.00394 0.00307 0.00180 0.00037 -0.00014 109 2PX 0.00929 0.00827 0.00169 0.00062 -0.00037 110 2PY -0.01305 -0.00336 0.00690 -0.00041 -0.00032 111 2PZ -0.00229 0.00099 -0.00957 -0.00049 0.00007 112 3S 0.00391 0.00662 -0.00221 0.00016 -0.00013 113 3PX 0.00036 0.00335 0.00060 -0.00002 0.00000 114 3PY -0.00040 -0.00360 0.00016 -0.00021 -0.00009 115 3PZ -0.00865 -0.00316 -0.00608 -0.00066 0.00018 116 4XX -0.00216 -0.00140 -0.00003 -0.00013 0.00008 117 4YY 0.00074 0.00002 0.00101 0.00011 -0.00005 118 4ZZ 0.00168 0.00111 -0.00079 0.00004 -0.00003 119 4XY -0.00058 0.00146 -0.00047 0.00006 -0.00004 120 4XZ -0.00009 -0.00041 0.00052 0.00003 -0.00001 121 4YZ 0.00203 0.00076 -0.00184 0.00007 -0.00001 122 16 C 1S -0.00564 0.00405 -0.01050 -0.00012 -0.00004 123 2S 0.01191 -0.00575 0.02606 0.00006 0.00027 124 2PX 0.03169 -0.01737 0.02778 0.00108 -0.00029 125 2PY 0.00033 -0.00121 0.01479 0.00109 -0.00139 126 2PZ 0.01421 -0.00384 0.01649 -0.00016 0.00026 127 3S 0.02237 -0.02294 0.04347 -0.00004 0.00135 128 3PX 0.00228 -0.00541 0.00087 0.00046 -0.00012 129 3PY 0.00850 0.00376 0.01937 0.00103 -0.00136 130 3PZ 0.00791 -0.01007 0.01042 0.00057 -0.00014 131 4XX -0.00231 0.00022 -0.00138 -0.00001 0.00010 132 4YY 0.00179 0.00101 0.00104 0.00003 -0.00005 133 4ZZ -0.00013 -0.00094 -0.00028 0.00001 -0.00007 134 4XY 0.00027 -0.00044 0.00144 -0.00020 0.00006 135 4XZ 0.00260 -0.00164 0.00201 0.00004 -0.00003 136 4YZ -0.00044 0.00008 -0.00038 -0.00018 0.00004 137 17 C 1S -0.01495 -0.00667 -0.00344 -0.00164 0.00020 138 2S 0.03249 0.01121 0.00858 0.00333 -0.00083 139 2PX 0.01712 0.02744 0.00377 0.00827 -0.00310 140 2PY -0.00934 -0.00536 -0.00721 -0.00204 0.00061 141 2PZ 0.01823 0.01024 -0.00602 0.00467 -0.00059 142 3S 0.04971 0.02505 0.03393 0.00343 -0.00171 143 3PX -0.00109 0.00335 -0.00600 0.00264 -0.00110 144 3PY -0.01084 -0.00017 -0.01373 -0.00069 -0.00038 145 3PZ 0.01377 0.00458 0.00462 0.00216 -0.00040 146 4XX -0.00288 -0.00191 -0.00246 0.00021 -0.00022 147 4YY 0.00097 -0.00002 0.00153 -0.00023 0.00028 148 4ZZ 0.00047 0.00049 0.00153 -0.00015 0.00001 149 4XY -0.00107 -0.00141 0.00087 -0.00016 -0.00009 150 4XZ 0.00254 0.00319 0.00059 0.00045 -0.00021 151 4YZ 0.00058 -0.00013 0.00134 -0.00003 -0.00011 152 18 H 1S -0.00990 -0.00683 0.00018 -0.00051 0.00034 153 2S -0.01710 -0.00972 -0.00144 -0.00095 0.00054 154 19 H 1S -0.00274 -0.00182 0.00162 0.00073 -0.00052 155 2S -0.00877 -0.00464 -0.01679 0.00113 -0.00076 156 20 H 1S 0.00467 -0.00007 0.01324 -0.00127 -0.00017 157 2S -0.00650 -0.00406 0.00322 -0.00173 -0.00021 158 21 H 1S 0.00573 0.00497 -0.00434 0.00009 -0.00011 159 2S 0.01336 0.00726 -0.00169 0.00060 -0.00024 160 22 O 1S 0.00349 0.00618 0.00124 0.00025 0.00012 161 2S -0.00258 -0.01400 -0.00099 -0.00048 -0.00011 162 2PX -0.03138 -0.03727 0.00796 -0.00343 0.00142 163 2PY 0.02943 0.00032 -0.01517 -0.00023 0.00056 164 2PZ -0.03084 -0.01783 0.02822 -0.00045 0.00063 165 3S -0.03043 -0.02538 -0.01924 -0.00074 -0.00049 166 3PX -0.02979 -0.02761 0.00023 -0.00244 0.00089 167 3PY 0.01740 -0.00191 -0.01255 -0.00020 0.00043 168 3PZ -0.02134 -0.01537 0.02434 -0.00094 0.00068 169 4XX 0.00143 0.00019 0.00124 0.00011 0.00002 170 4YY 0.00231 0.00057 0.00017 0.00000 0.00004 171 4ZZ 0.00066 0.00026 0.00131 -0.00002 -0.00003 172 4XY -0.00083 -0.00138 -0.00017 -0.00016 0.00007 173 4XZ -0.00047 0.00006 0.00040 0.00005 0.00000 174 4YZ -0.00078 -0.00061 0.00120 0.00004 -0.00001 175 23 O 1S 0.00247 -0.00237 0.00262 -0.00007 -0.00007 176 2S -0.00543 0.00616 -0.00297 0.00028 0.00007 177 2PX -0.02424 0.01140 -0.02261 -0.00028 0.00038 178 2PY 0.02461 -0.01083 -0.01097 -0.00010 0.00037 179 2PZ 0.00023 -0.00294 -0.00786 0.00002 -0.00009 180 3S -0.01606 0.00809 -0.02377 -0.00007 0.00035 181 3PX -0.01989 0.00974 -0.02264 -0.00026 0.00026 182 3PY 0.01990 -0.00721 -0.00668 -0.00004 0.00033 183 3PZ 0.00028 -0.00128 -0.00416 -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 -0.00013 0.00005 0.00000 0.00000 189 4YZ -0.00015 0.00008 -0.00003 -0.00005 0.00003 46 47 48 49 50 46 4ZZ 0.00083 47 4XY 0.00017 0.00151 48 4XZ 0.00007 0.00025 0.00051 49 4YZ -0.00019 -0.00043 -0.00004 0.00086 50 6 H 1S -0.00363 -0.01325 -0.00579 0.00660 0.21642 51 2S -0.00059 -0.01229 -0.00377 0.00606 0.16937 52 7 C 1S 0.00010 -0.00390 0.00261 0.00197 0.01131 53 2S -0.00025 0.00699 -0.00534 -0.00366 -0.02355 54 2PX -0.00041 0.00763 -0.00563 -0.00630 -0.04732 55 2PY 0.00007 -0.00295 -0.00517 0.00149 0.00062 56 2PZ 0.00796 -0.00643 -0.00418 -0.00195 0.02346 57 3S -0.00103 0.00955 -0.00354 -0.00349 -0.05031 58 3PX 0.00077 0.00381 -0.00217 -0.00296 -0.02204 59 3PY -0.00084 -0.00054 -0.00143 0.00098 -0.00712 60 3PZ 0.00308 -0.00332 -0.00194 -0.00135 0.00981 61 4XX -0.00029 -0.00011 -0.00012 0.00054 0.00479 62 4YY -0.00006 0.00036 0.00035 -0.00019 -0.00425 63 4ZZ 0.00027 -0.00056 -0.00007 -0.00020 0.00246 64 4XY -0.00018 0.00028 -0.00015 -0.00013 -0.00348 65 4XZ 0.00018 0.00005 0.00033 0.00039 -0.00145 66 4YZ 0.00038 -0.00015 -0.00016 0.00008 0.00186 67 8 H 1S -0.00047 0.00497 0.00185 -0.00252 -0.02074 68 2S -0.00090 0.00317 0.00308 -0.00153 -0.02238 69 9 C 1S -0.00040 0.00000 -0.00005 0.00026 -0.00052 70 2S 0.00071 0.00032 0.00021 -0.00085 0.00023 71 2PX 0.00077 0.00050 -0.00028 -0.00041 -0.00053 72 2PY -0.00018 -0.00026 -0.00068 -0.00119 -0.00102 73 2PZ -0.00097 -0.00104 0.00000 0.00023 -0.00095 74 3S 0.00120 0.00035 0.00057 -0.00253 0.00324 75 3PX 0.00018 0.00006 0.00004 0.00030 0.00032 76 3PY 0.00023 -0.00029 -0.00086 -0.00142 -0.00227 77 3PZ -0.00060 -0.00105 -0.00013 0.00014 -0.00116 78 4XX -0.00007 -0.00004 0.00000 0.00006 0.00015 79 4YY 0.00005 0.00005 -0.00002 -0.00012 -0.00039 80 4ZZ -0.00001 -0.00008 0.00001 0.00007 0.00057 81 4XY -0.00005 0.00002 -0.00001 -0.00001 0.00012 82 4XZ 0.00007 0.00021 0.00000 -0.00030 -0.00070 83 4YZ 0.00016 -0.00025 -0.00021 -0.00003 0.00089 84 10 H 1S 0.00039 0.00008 -0.00044 -0.00102 -0.00086 85 2S 0.00031 0.00060 -0.00064 -0.00048 -0.00033 86 11 H 1S -0.00025 -0.00123 -0.00014 0.00041 0.00327 87 2S -0.00029 -0.00204 -0.00020 0.00220 0.00828 88 12 C 1S -0.00140 0.00072 0.00063 0.00069 -0.00266 89 2S 0.00255 -0.00164 -0.00163 -0.00117 0.00743 90 2PX 0.00302 -0.00093 -0.00050 -0.00101 0.00053 91 2PY -0.00082 0.00169 0.00118 0.00121 -0.00573 92 2PZ -0.00621 0.00383 0.00701 0.00297 -0.01880 93 3S 0.00335 -0.00319 -0.00198 -0.00227 0.01642 94 3PX 0.00140 0.00013 -0.00003 -0.00049 -0.00678 95 3PY -0.00043 0.00169 0.00029 0.00077 -0.00712 96 3PZ -0.00357 0.00269 0.00335 0.00135 -0.01706 97 4XX -0.00023 0.00010 0.00020 0.00014 -0.00034 98 4YY -0.00002 0.00003 0.00016 -0.00007 0.00006 99 4ZZ 0.00011 0.00002 -0.00030 -0.00009 0.00002 100 4XY -0.00010 0.00004 0.00002 0.00007 -0.00003 101 4XZ 0.00010 -0.00034 0.00018 0.00006 0.00229 102 4YZ 0.00014 -0.00003 -0.00016 -0.00013 0.00045 103 13 H 1S 0.00033 -0.00060 0.00152 0.00024 0.00195 104 2S -0.00035 -0.00064 0.00176 0.00152 0.00881 105 14 H 1S -0.00230 0.00140 0.00102 0.00065 -0.00671 106 2S -0.00241 0.00318 0.00084 0.00078 -0.01873 107 15 C 1S -0.00014 -0.00006 -0.00009 -0.00011 0.00008 108 2S 0.00023 0.00015 0.00006 0.00036 0.00070 109 2PX 0.00008 0.00021 0.00035 0.00049 0.00077 110 2PY -0.00041 0.00063 -0.00042 -0.00058 -0.00349 111 2PZ 0.00008 -0.00028 -0.00014 -0.00056 0.00023 112 3S 0.00024 0.00006 0.00017 0.00021 -0.00066 113 3PX -0.00002 0.00007 0.00014 0.00013 -0.00196 114 3PY -0.00010 0.00050 -0.00012 -0.00029 -0.00281 115 3PZ 0.00044 -0.00025 -0.00029 -0.00060 -0.00165 116 4XX 0.00008 -0.00004 -0.00010 -0.00006 -0.00029 117 4YY -0.00002 0.00004 0.00007 0.00005 0.00015 118 4ZZ -0.00005 -0.00001 0.00001 0.00003 0.00043 119 4XY -0.00007 -0.00007 0.00001 0.00008 0.00049 120 4XZ -0.00001 0.00001 0.00000 0.00002 0.00012 121 4YZ -0.00002 -0.00004 0.00005 0.00011 0.00037 122 16 C 1S -0.00010 -0.00033 -0.00031 -0.00004 0.00002 123 2S 0.00030 0.00100 0.00039 -0.00001 -0.00029 124 2PX -0.00005 0.00053 0.00069 -0.00017 0.00337 125 2PY 0.00028 0.00116 -0.00102 0.00093 -0.00212 126 2PZ 0.00000 0.00060 -0.00006 -0.00061 -0.00062 127 3S -0.00041 0.00354 0.00169 0.00106 -0.00306 128 3PX 0.00004 -0.00040 0.00017 -0.00056 0.00343 129 3PY 0.00019 0.00083 -0.00074 0.00103 -0.00164 130 3PZ 0.00000 0.00143 0.00025 0.00000 -0.00131 131 4XX -0.00002 -0.00042 -0.00008 -0.00001 0.00114 132 4YY -0.00003 0.00016 0.00008 0.00003 -0.00052 133 4ZZ 0.00006 0.00019 -0.00003 0.00006 -0.00027 134 4XY 0.00008 0.00012 -0.00002 -0.00013 -0.00053 135 4XZ 0.00000 0.00013 0.00005 0.00003 0.00003 136 4YZ 0.00006 0.00006 0.00000 -0.00017 -0.00074 137 17 C 1S -0.00024 0.00003 -0.00052 -0.00118 -0.00388 138 2S -0.00029 -0.00019 0.00170 0.00256 0.00881 139 2PX -0.00309 0.00045 0.00193 0.00367 0.01215 140 2PY 0.00006 0.00015 -0.00004 -0.00244 -0.00738 141 2PZ -0.00230 -0.00041 0.00018 0.00263 0.01439 142 3S 0.00065 -0.00123 0.00120 0.00407 0.02297 143 3PX -0.00090 -0.00010 0.00114 0.00070 0.00252 144 3PY 0.00040 -0.00008 -0.00064 -0.00202 -0.00451 145 3PZ -0.00035 -0.00128 -0.00036 0.00174 0.02012 146 4XX -0.00020 0.00027 -0.00018 -0.00021 -0.00208 147 4YY -0.00003 0.00006 0.00014 0.00000 0.00007 148 4ZZ 0.00031 -0.00019 -0.00014 0.00004 0.00131 149 4XY 0.00009 -0.00011 -0.00012 -0.00011 -0.00028 150 4XZ -0.00007 -0.00001 0.00000 0.00023 0.00109 151 4YZ 0.00008 -0.00002 -0.00001 0.00002 -0.00019 152 18 H 1S 0.00022 -0.00013 -0.00037 -0.00028 -0.00158 153 2S 0.00032 -0.00025 -0.00051 -0.00061 -0.00373 154 19 H 1S 0.00005 0.00059 0.00000 0.00094 -0.00010 155 2S 0.00010 0.00032 -0.00007 0.00048 0.00152 156 20 H 1S 0.00185 -0.00038 0.00000 -0.00001 -0.00027 157 2S 0.00241 -0.00133 -0.00107 -0.00112 0.00557 158 21 H 1S -0.00016 -0.00005 0.00008 0.00003 0.00126 159 2S -0.00075 0.00008 0.00032 0.00037 0.00307 160 22 O 1S 0.00013 -0.00015 0.00009 0.00035 0.00192 161 2S 0.00013 0.00031 -0.00025 -0.00057 -0.00325 162 2PX 0.00177 0.00041 -0.00175 -0.00246 -0.01304 163 2PY 0.00086 0.00006 0.00027 0.00047 -0.00114 164 2PZ 0.00133 0.00035 -0.00028 -0.00095 -0.00600 165 3S -0.00072 0.00107 -0.00002 -0.00263 -0.01641 166 3PX 0.00106 0.00050 -0.00105 -0.00231 -0.01370 167 3PY 0.00049 0.00011 0.00022 0.00020 -0.00218 168 3PZ 0.00123 0.00036 -0.00038 -0.00076 -0.00477 169 4XX 0.00002 -0.00005 0.00001 0.00018 0.00090 170 4YY 0.00006 0.00003 0.00000 0.00008 0.00017 171 4ZZ 0.00008 0.00000 -0.00005 0.00003 0.00039 172 4XY 0.00007 0.00002 -0.00005 -0.00012 -0.00068 173 4XZ -0.00003 0.00000 -0.00001 0.00002 0.00016 174 4YZ 0.00005 0.00001 -0.00001 0.00001 -0.00004 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 -0.00073 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 51 52 53 54 55 51 2S 0.15345 52 7 C 1S 0.01495 2.05294 53 2S -0.02308 -0.05108 0.30957 54 2PX -0.08775 0.00160 -0.00243 0.39097 55 2PY 0.00666 0.00445 -0.00084 -0.00039 0.40662 56 2PZ 0.04727 0.00024 0.00629 -0.00372 0.00297 57 3S -0.04494 -0.22045 0.29870 -0.02783 0.00124 58 3PX -0.03579 0.00018 0.00403 0.15873 -0.00363 59 3PY -0.00489 -0.01952 0.00223 -0.01170 0.16005 60 3PZ 0.01818 0.00315 -0.00385 0.01339 0.00115 61 4XX 0.00239 -0.01369 -0.00721 0.00189 0.00905 62 4YY -0.00401 -0.01740 0.00096 0.00104 -0.02258 63 4ZZ 0.00327 -0.01373 -0.00673 -0.00271 0.00947 64 4XY -0.00502 0.00012 -0.00018 0.01211 0.00140 65 4XZ 0.00127 -0.00009 0.00010 -0.01379 -0.00027 66 4YZ 0.00277 0.00009 0.00008 -0.00077 -0.00118 67 8 H 1S -0.02429 -0.05561 0.10460 0.00639 -0.26792 68 2S -0.02595 -0.01435 0.02554 0.01046 -0.23917 69 9 C 1S 0.00036 -0.00216 0.00481 -0.00156 0.00949 70 2S -0.00339 0.00471 -0.01076 0.00387 -0.01889 71 2PX -0.00507 -0.00004 -0.00056 -0.00078 -0.00063 72 2PY -0.00047 -0.00889 0.02552 -0.00255 0.03579 73 2PZ 0.01039 -0.00373 0.01888 -0.00369 0.01022 74 3S -0.00240 -0.00346 -0.01493 0.01045 -0.07171 75 3PX -0.00180 0.00000 -0.00118 -0.00852 -0.00165 76 3PY -0.00192 -0.00485 0.01690 -0.00075 0.04825 77 3PZ 0.00589 0.00049 0.01095 -0.00158 0.00755 78 4XX 0.00069 -0.00041 0.00117 -0.00032 0.00056 79 4YY -0.00061 -0.00055 0.00069 -0.00017 0.00145 80 4ZZ 0.00051 0.00002 -0.00085 0.00018 -0.00075 81 4XY -0.00032 0.00003 -0.00012 -0.00007 -0.00029 82 4XZ -0.00167 -0.00010 0.00028 0.00076 0.00016 83 4YZ 0.00210 -0.00136 0.00315 -0.00087 0.00434 84 10 H 1S -0.00114 -0.00306 0.01092 0.00120 0.00864 85 2S -0.00117 -0.00476 0.01368 0.00332 0.01891 86 11 H 1S 0.01132 -0.00246 0.00989 -0.00480 0.00824 87 2S 0.02018 -0.00396 0.01199 -0.01888 0.01609 88 12 C 1S -0.00336 0.01031 -0.01733 0.00540 -0.02297 89 2S 0.01165 -0.01949 0.02930 -0.01220 0.04382 90 2PX 0.01266 -0.00253 0.00667 0.00961 0.00605 91 2PY -0.01110 0.01902 -0.04137 0.01086 -0.02774 92 2PZ -0.03980 0.05809 -0.12460 0.02446 -0.10384 93 3S 0.02061 0.01416 0.00907 -0.02011 0.07696 94 3PX -0.00032 -0.00006 0.00124 0.00735 0.00238 95 3PY -0.01055 0.00638 -0.01258 0.01214 -0.00056 96 3PZ -0.02643 0.00617 -0.03423 0.00246 -0.04359 97 4XX -0.00132 0.00211 -0.00484 0.00211 -0.00126 98 4YY -0.00025 0.00095 -0.00253 0.00038 -0.00948 99 4ZZ 0.00087 -0.00505 0.00987 -0.00195 0.00738 100 4XY -0.00053 0.00025 -0.00039 -0.00150 0.00040 101 4XZ 0.00355 0.00065 -0.00126 -0.01087 -0.00086 102 4YZ 0.00119 -0.00355 0.00674 -0.00089 -0.00475 103 13 H 1S 0.00471 0.00809 -0.02104 -0.01315 -0.00152 104 2S 0.01151 0.01139 -0.02502 -0.03085 -0.00401 105 14 H 1S -0.01899 0.00669 -0.01947 0.01730 -0.00055 106 2S -0.03341 0.01263 -0.02759 0.05740 -0.00568 107 15 C 1S -0.00001 0.00098 -0.00191 0.00423 -0.00054 108 2S 0.00166 -0.00216 0.00659 -0.01152 0.00278 109 2PX 0.00380 -0.00284 0.00785 -0.01195 0.00228 110 2PY -0.00558 0.00135 -0.00429 0.01340 0.00408 111 2PZ 0.00096 0.00168 -0.00530 0.01032 -0.00301 112 3S 0.00060 -0.00394 0.00686 -0.02098 0.00565 113 3PX -0.00125 -0.00117 0.00117 -0.00257 0.00053 114 3PY -0.00564 0.00040 -0.00090 0.00863 -0.00044 115 3PZ -0.00252 0.00371 -0.00772 0.01915 -0.00508 116 4XX -0.00088 0.00087 -0.00119 0.00295 -0.00053 117 4YY 0.00033 0.00021 -0.00020 -0.00034 -0.00010 118 4ZZ 0.00079 -0.00078 0.00120 -0.00237 0.00083 119 4XY 0.00123 -0.00055 0.00099 -0.00276 0.00080 120 4XZ 0.00008 0.00010 -0.00016 -0.00020 0.00036 121 4YZ 0.00051 -0.00077 0.00127 -0.00266 0.00039 122 16 C 1S 0.00163 -0.00241 0.00666 -0.00760 0.01004 123 2S -0.00366 0.00657 -0.01207 0.02213 -0.01970 124 2PX -0.00172 0.00197 -0.00974 0.00613 -0.00643 125 2PY -0.00277 -0.01061 0.02838 -0.03204 0.03772 126 2PZ -0.00380 0.00320 -0.00873 0.01620 -0.00548 127 3S -0.01212 -0.00389 -0.02685 0.02923 -0.07797 128 3PX 0.00268 -0.00022 -0.00428 0.00137 -0.00299 129 3PY -0.00228 -0.00453 0.01945 -0.02130 0.04630 130 3PZ -0.00543 -0.00314 -0.00651 0.00672 -0.00398 131 4XX 0.00260 -0.00028 0.00028 -0.00069 0.00026 132 4YY -0.00101 -0.00039 0.00038 -0.00094 0.00091 133 4ZZ -0.00092 -0.00015 0.00042 0.00012 0.00021 134 4XY -0.00128 0.00092 -0.00181 0.00516 -0.00361 135 4XZ -0.00064 0.00018 -0.00102 0.00080 -0.00074 136 4YZ -0.00120 0.00098 -0.00181 0.00513 -0.00242 137 17 C 1S -0.00601 0.01022 -0.02036 0.05329 -0.02225 138 2S 0.01280 -0.02120 0.03117 -0.11365 0.04271 139 2PX 0.02985 -0.04512 0.08969 -0.18165 0.08728 140 2PY -0.01416 0.02037 -0.04392 0.10205 -0.02727 141 2PZ 0.01932 -0.03675 0.07259 -0.15582 0.05563 142 3S 0.03095 0.01904 0.01520 -0.11827 0.06990 143 3PX 0.00647 0.00050 0.00949 -0.05546 0.03178 144 3PY -0.00846 0.00586 -0.00702 0.04657 0.00776 145 3PZ 0.02362 -0.00130 0.02380 -0.06740 0.02467 146 4XX -0.00309 -0.00355 0.00616 0.00406 0.00484 147 4YY -0.00002 0.00111 -0.00326 0.00389 -0.01002 148 4ZZ 0.00183 0.00038 -0.00107 0.00034 0.00100 149 4XY -0.00070 0.00294 -0.00530 0.00607 0.00470 150 4XZ 0.00284 -0.00468 0.00870 -0.01147 0.00556 151 4YZ -0.00023 0.00191 -0.00336 0.00366 0.00333 152 18 H 1S -0.00429 0.00301 -0.00494 0.01087 -0.00194 153 2S -0.00745 0.00588 -0.01061 0.02541 -0.00557 154 19 H 1S -0.00038 -0.00390 0.01020 -0.01892 0.00947 155 2S 0.00091 -0.00588 0.01163 -0.02750 0.01795 156 20 H 1S 0.00066 0.01118 -0.02250 0.02780 -0.00127 157 2S 0.00606 0.01554 -0.02496 0.04858 0.00034 158 21 H 1S 0.00304 -0.00242 0.00326 -0.00661 0.00214 159 2S 0.00579 -0.00601 0.00839 -0.01778 0.00510 160 22 O 1S 0.00372 -0.00212 0.00635 -0.01200 -0.00073 161 2S -0.00770 0.00441 -0.01188 0.02522 0.00241 162 2PX -0.03081 0.01911 -0.03413 0.07650 -0.01385 163 2PY -0.00752 -0.00466 0.01088 -0.01094 -0.00568 164 2PZ -0.00821 0.01711 -0.02227 0.04534 -0.01767 165 3S -0.02447 0.00725 -0.02758 0.06948 0.00081 166 3PX -0.02655 0.01399 -0.02848 0.06671 -0.01036 167 3PY -0.00703 -0.00368 0.00690 -0.00605 -0.00552 168 3PZ -0.00801 0.01544 -0.02195 0.04502 -0.01907 169 4XX 0.00108 -0.00089 0.00162 -0.00663 0.00171 170 4YY 0.00005 -0.00061 0.00147 -0.00077 -0.00127 171 4ZZ 0.00065 0.00025 0.00013 0.00124 -0.00009 172 4XY -0.00158 0.00073 -0.00181 0.00393 -0.00076 173 4XZ 0.00025 -0.00009 0.00073 -0.00107 0.00016 174 4YZ -0.00003 0.00037 -0.00036 0.00039 0.00045 175 23 O 1S -0.00274 -0.00022 -0.00067 0.00082 -0.00061 176 2S 0.00675 -0.00062 0.00255 -0.00550 0.00301 177 2PX 0.00901 -0.00115 0.00942 -0.01090 0.00778 178 2PY -0.00685 0.00139 -0.00684 0.00748 -0.00978 179 2PZ -0.00497 0.00299 -0.00378 0.00709 -0.00828 180 3S 0.01550 0.00528 -0.00196 0.00322 0.00248 181 3PX 0.00857 0.00001 0.00778 -0.00990 0.00791 182 3PY -0.00509 0.00031 -0.00504 0.00229 -0.00986 183 3PZ -0.00297 0.00214 -0.00157 0.00403 -0.00682 184 4XX -0.00065 0.00005 0.00000 0.00012 0.00047 185 4YY 0.00011 -0.00036 0.00048 -0.00091 0.00039 186 4ZZ 0.00019 -0.00061 0.00065 -0.00220 0.00099 187 4XY -0.00048 -0.00036 0.00033 -0.00078 0.00081 188 4XZ -0.00014 0.00006 -0.00015 0.00019 -0.00024 189 4YZ -0.00008 0.00009 -0.00036 0.00079 -0.00052 56 57 58 59 60 56 2PZ 0.38429 57 3S -0.03967 0.38036 58 3PX 0.00201 -0.00714 0.07246 59 3PY -0.02125 0.03852 -0.00743 0.08356 60 3PZ 0.16861 -0.03929 0.00558 -0.01548 0.08282 61 4XX -0.00963 -0.00692 0.00065 0.00303 -0.00370 62 4YY 0.00007 0.00384 0.00047 -0.00795 0.00012 63 4ZZ 0.00960 -0.00737 -0.00111 0.00290 0.00400 64 4XY -0.00049 -0.00098 0.00415 0.00025 0.00015 65 4XZ -0.00169 0.00076 -0.00482 0.00024 -0.00124 66 4YZ 0.01147 -0.00123 -0.00004 -0.00135 0.00402 67 8 H 1S -0.00420 0.10882 0.00618 -0.10079 -0.00385 68 2S -0.01034 0.03526 0.00483 -0.08475 -0.00384 69 9 C 1S 0.00507 0.00511 -0.00038 0.00534 0.00370 70 2S -0.01631 -0.00566 -0.00035 -0.00841 -0.00953 71 2PX -0.00006 0.00479 -0.01629 0.00119 -0.00442 72 2PY 0.03488 0.02479 -0.00429 0.01377 0.03364 73 2PZ 0.01999 -0.01265 0.00098 -0.02868 0.02367 74 3S -0.01758 -0.00806 0.00183 -0.02924 -0.01115 75 3PX -0.00089 0.00402 -0.01125 0.00109 -0.00298 76 3PY 0.02860 0.01271 -0.00212 0.01684 0.02059 77 3PZ 0.01776 -0.00750 0.00058 -0.01116 0.01646 78 4XX 0.00067 0.00006 0.00000 -0.00103 0.00144 79 4YY 0.00161 0.00020 0.00006 0.00027 -0.00026 80 4ZZ -0.00141 0.00029 0.00000 0.00108 -0.00058 81 4XY -0.00049 0.00049 -0.00090 0.00005 -0.00053 82 4XZ 0.00050 0.00060 0.00011 0.00011 0.00006 83 4YZ 0.00857 0.00186 -0.00023 0.00077 0.00414 84 10 H 1S 0.01873 0.00493 -0.00754 -0.00675 0.01387 85 2S 0.02449 0.00980 -0.00411 0.00032 0.01465 86 11 H 1S 0.01604 -0.00122 0.00608 -0.00730 0.01689 87 2S 0.02141 0.00440 -0.00034 -0.00216 0.01792 88 12 C 1S -0.05698 -0.00168 0.00127 -0.01017 -0.01118 89 2S 0.11502 0.00889 -0.00247 0.01753 0.03189 90 2PX 0.02064 -0.00778 0.01484 -0.00290 0.01502 91 2PY -0.10544 -0.02690 0.00497 -0.01332 -0.05653 92 2PZ -0.27933 -0.10013 0.00771 -0.02386 -0.12092 93 3S 0.13291 -0.02366 -0.00447 0.01866 0.03910 94 3PX 0.01131 -0.00615 0.00749 -0.00139 0.00818 95 3PY -0.04979 -0.01489 0.00521 -0.00707 -0.02431 96 3PZ -0.14792 0.00193 0.00005 0.00312 -0.06861 97 4XX -0.00742 -0.00479 0.00068 0.00004 -0.00293 98 4YY -0.00381 -0.00164 0.00011 -0.00377 -0.00171 99 4ZZ 0.00528 0.00950 -0.00059 0.00274 0.00251 100 4XY -0.00080 0.00016 -0.00154 0.00035 -0.00071 101 4XZ -0.00127 -0.00148 -0.00383 -0.00032 -0.00054 102 4YZ 0.00857 0.00501 -0.00015 -0.00346 0.00427 103 13 H 1S -0.03010 -0.02841 0.00082 0.00471 -0.01447 104 2S -0.05822 -0.02869 -0.00678 0.00297 -0.02283 105 14 H 1S -0.02915 -0.01622 0.00018 0.00807 -0.01933 106 2S -0.05124 -0.03633 0.01454 -0.00059 -0.01942 107 15 C 1S 0.00198 -0.00494 0.00079 -0.00010 0.00134 108 2S -0.00579 0.00612 -0.00110 -0.00297 -0.00718 109 2PX -0.00758 0.01994 0.00082 0.00018 -0.01762 110 2PY -0.00103 0.00008 -0.00376 0.01076 0.00207 111 2PZ 0.00678 0.00881 0.00730 0.01124 0.00739 112 3S -0.00246 0.00484 -0.00569 -0.00257 -0.00562 113 3PX -0.00208 -0.00281 0.00060 -0.00499 -0.00530 114 3PY -0.00298 0.01329 0.00314 0.00641 -0.00193 115 3PZ 0.01084 -0.02536 0.00833 -0.00871 0.01260 116 4XX 0.00102 -0.00738 0.00153 -0.00335 0.00162 117 4YY 0.00019 -0.00194 -0.00101 -0.00069 0.00108 118 4ZZ -0.00084 0.00961 -0.00041 0.00453 -0.00254 119 4XY -0.00067 0.00310 -0.00200 0.00163 -0.00092 120 4XZ 0.00016 -0.00169 -0.00046 -0.00014 0.00118 121 4YZ -0.00099 0.00730 -0.00042 0.00189 -0.00177 122 16 C 1S -0.00221 0.00156 -0.00324 0.00159 -0.00336 123 2S 0.01236 -0.01552 0.01141 -0.00909 0.00917 124 2PX 0.00455 0.00695 0.01131 0.01390 0.00840 125 2PY -0.02425 0.04299 -0.02470 0.01160 -0.03325 126 2PZ 0.00523 -0.02022 0.02579 0.00768 0.00085 127 3S -0.03038 -0.01413 0.00656 -0.02117 -0.00772 128 3PX 0.00828 -0.00739 0.00067 -0.00163 0.00835 129 3PY -0.00636 0.02620 -0.00868 0.01488 -0.01285 130 3PZ -0.02175 -0.00778 0.01143 0.00275 -0.01077 131 4XX 0.00041 -0.00084 -0.00057 0.00030 -0.00071 132 4YY -0.00099 0.00025 0.00079 0.00025 0.00068 133 4ZZ -0.00068 0.00101 -0.00106 -0.00037 -0.00089 134 4XY 0.00350 -0.00218 0.00239 -0.00197 0.00148 135 4XZ -0.00025 0.00212 0.00066 0.00207 -0.00016 136 4YZ 0.00293 -0.00387 0.00286 -0.00156 0.00176 137 17 C 1S 0.03008 0.00722 0.00469 -0.00297 0.00876 138 2S -0.06898 0.01255 -0.02503 0.01593 -0.02332 139 2PX -0.13210 0.09676 -0.08192 0.04198 -0.05930 140 2PY 0.05915 -0.03817 0.04940 -0.00823 0.04466 141 2PZ -0.08299 0.11407 -0.06406 0.03976 -0.04218 142 3S -0.02712 -0.02760 -0.01945 0.00907 -0.00242 143 3PX -0.05989 -0.01185 -0.02289 0.00438 -0.01930 144 3PY 0.03862 -0.00957 0.02538 -0.00186 0.02492 145 3PZ -0.01468 0.02457 -0.02547 0.00840 -0.00775 146 4XX -0.00845 0.01594 0.00143 0.00588 -0.00591 147 4YY 0.00253 -0.00404 0.00106 -0.00391 0.00220 148 4ZZ 0.01045 -0.00942 0.00013 -0.00360 0.00524 149 4XY 0.00482 -0.00505 0.00188 0.00281 0.00308 150 4XZ -0.00073 0.01269 -0.00490 0.00428 -0.00161 151 4YZ 0.00110 -0.00409 0.00269 0.00117 0.00002 152 18 H 1S 0.00420 -0.03076 0.00273 -0.01239 0.01076 153 2S 0.00896 -0.05234 0.00820 -0.02150 0.01681 154 19 H 1S -0.01540 0.02248 -0.02125 -0.00155 -0.01136 155 2S -0.02659 0.02263 -0.02209 0.00263 -0.01684 156 20 H 1S 0.03565 -0.07207 0.01923 -0.02004 0.01882 157 2S 0.07398 -0.08271 0.02339 -0.02525 0.03652 158 21 H 1S -0.00345 0.03378 0.00166 0.01711 -0.00737 159 2S -0.01293 0.06902 -0.00354 0.03405 -0.01822 160 22 O 1S 0.00115 -0.00385 0.00320 -0.00825 -0.00362 161 2S -0.00030 0.01447 -0.00537 0.01959 0.00658 162 2PX 0.01528 -0.13033 0.04348 -0.04717 0.02833 163 2PY -0.01056 0.05010 0.03127 -0.00723 -0.03214 164 2PZ 0.02237 -0.21078 0.01232 -0.09266 0.05398 165 3S -0.02106 0.00137 -0.00046 0.02532 0.00959 166 3PX 0.00561 -0.10165 0.03363 -0.03672 0.01917 167 3PY -0.01413 0.03472 0.02103 -0.00417 -0.02408 168 3PZ 0.02605 -0.15862 0.01449 -0.06880 0.04388 169 4XX -0.00183 -0.00101 -0.00232 -0.00019 -0.00030 170 4YY 0.00013 0.00426 0.00179 -0.00069 -0.00207 171 4ZZ 0.00305 -0.00051 0.00068 -0.00017 0.00103 172 4XY 0.00065 -0.00473 0.00301 -0.00179 0.00101 173 4XZ 0.00008 -0.00125 -0.00076 -0.00105 0.00030 174 4YZ -0.00006 -0.00672 -0.00009 -0.00278 0.00128 175 23 O 1S -0.00147 0.00857 -0.00087 0.00295 -0.00219 176 2S -0.00100 -0.01770 0.00019 -0.00555 0.00098 177 2PX -0.00294 -0.01723 -0.00542 -0.01874 -0.00811 178 2PY 0.00561 0.01287 0.01870 0.00296 0.01410 179 2PZ 0.00390 -0.01721 0.00321 -0.01738 0.01236 180 3S 0.02707 -0.04119 0.00368 -0.01217 0.02492 181 3PX 0.00440 -0.00897 -0.00586 -0.01178 -0.00183 182 3PY 0.00099 0.01281 0.01278 0.00266 0.00706 183 3PZ 0.00236 -0.01262 0.00066 -0.01447 0.00820 184 4XX -0.00057 -0.00088 0.00014 -0.00016 -0.00030 185 4YY -0.00145 0.00037 -0.00081 -0.00006 -0.00180 186 4ZZ -0.00190 0.00323 -0.00126 0.00143 -0.00132 187 4XY -0.00093 0.00167 -0.00041 0.00111 -0.00032 188 4XZ 0.00022 -0.00026 0.00049 -0.00010 0.00018 189 4YZ 0.00054 0.00024 0.00036 0.00032 0.00009 61 62 63 64 65 61 4XX 0.00138 62 4YY -0.00063 0.00181 63 4ZZ -0.00002 -0.00071 0.00141 64 4XY 0.00013 -0.00004 -0.00006 0.00070 65 4XZ 0.00006 -0.00003 -0.00003 -0.00036 0.00115 66 4YZ -0.00028 0.00008 0.00020 -0.00004 0.00003 67 8 H 1S -0.00872 0.01678 -0.00920 -0.00081 -0.00007 68 2S -0.00704 0.01591 -0.00789 -0.00069 -0.00028 69 9 C 1S 0.00060 -0.00138 0.00011 0.00012 0.00030 70 2S -0.00136 0.00291 -0.00059 -0.00036 -0.00068 71 2PX -0.00077 0.00006 0.00064 0.00006 -0.00105 72 2PY 0.00206 -0.00722 0.00345 0.00065 -0.00032 73 2PZ 0.00274 -0.00093 -0.00022 0.00029 0.00131 74 3S -0.00284 0.00533 -0.00091 -0.00020 -0.00151 75 3PX -0.00019 0.00018 0.00007 -0.00005 -0.00021 76 3PY 0.00089 -0.00515 0.00314 0.00035 -0.00069 77 3PZ 0.00094 -0.00014 -0.00057 0.00014 0.00072 78 4XX 0.00022 -0.00017 -0.00003 0.00002 0.00009 79 4YY -0.00021 0.00005 0.00026 -0.00004 -0.00006 80 4ZZ 0.00004 -0.00009 -0.00004 0.00000 -0.00001 81 4XY -0.00001 0.00002 -0.00002 -0.00006 -0.00038 82 4XZ -0.00010 -0.00001 0.00010 -0.00001 -0.00012 83 4YZ -0.00014 -0.00015 0.00012 -0.00002 0.00000 84 10 H 1S 0.00034 -0.00108 0.00095 0.00014 -0.00106 85 2S 0.00088 -0.00199 0.00089 0.00015 -0.00116 86 11 H 1S 0.00112 -0.00109 0.00022 0.00004 0.00148 87 2S 0.00152 -0.00166 0.00017 -0.00019 0.00285 88 12 C 1S 0.00221 0.00155 -0.00579 0.00027 0.00068 89 2S -0.00526 -0.00323 0.01026 -0.00066 -0.00127 90 2PX -0.00174 -0.00029 0.00173 0.00130 0.01111 91 2PY 0.00090 0.00812 -0.00805 -0.00035 0.00060 92 2PZ 0.00810 0.00248 -0.00347 0.00102 0.00134 93 3S -0.00485 -0.00611 0.01298 -0.00074 -0.00196 94 3PX -0.00082 -0.00001 0.00072 0.00095 0.00538 95 3PY 0.00155 0.00300 -0.00422 0.00016 0.00032 96 3PZ 0.00305 0.00182 -0.00262 0.00008 0.00070 97 4XX 0.00043 -0.00026 0.00014 0.00010 -0.00008 98 4YY -0.00021 0.00082 -0.00050 -0.00006 -0.00001 99 4ZZ -0.00010 -0.00043 0.00007 -0.00004 0.00013 100 4XY 0.00008 -0.00004 -0.00003 -0.00005 -0.00038 101 4XZ -0.00010 -0.00002 0.00020 -0.00035 0.00084 102 4YZ -0.00035 0.00039 -0.00021 -0.00005 0.00002 103 13 H 1S 0.00026 -0.00289 0.00522 0.00021 0.00622 104 2S 0.00218 -0.00239 0.00199 -0.00047 0.00683 105 14 H 1S 0.00183 -0.00265 0.00325 0.00027 -0.00695 106 2S 0.00381 -0.00182 -0.00017 0.00189 -0.00644 107 15 C 1S 0.00012 0.00025 -0.00017 -0.00012 -0.00021 108 2S -0.00001 -0.00063 0.00055 0.00044 0.00084 109 2PX -0.00108 0.00000 0.00129 0.00034 0.00089 110 2PY 0.00139 -0.00054 -0.00099 0.00067 -0.00055 111 2PZ -0.00034 0.00084 -0.00052 -0.00030 -0.00013 112 3S -0.00033 -0.00104 0.00104 0.00063 0.00139 113 3PX -0.00028 -0.00016 0.00075 0.00057 0.00001 114 3PY 0.00079 0.00018 -0.00091 0.00014 -0.00045 115 3PZ 0.00027 0.00049 -0.00003 0.00028 -0.00053 116 4XX 0.00041 -0.00009 -0.00009 0.00010 -0.00020 117 4YY -0.00024 0.00010 0.00008 -0.00009 0.00005 118 4ZZ -0.00013 0.00002 -0.00005 -0.00008 0.00012 119 4XY -0.00020 -0.00003 0.00009 -0.00003 0.00011 120 4XZ 0.00002 -0.00005 -0.00002 -0.00002 0.00002 121 4YZ -0.00020 0.00009 0.00008 -0.00013 0.00004 122 16 C 1S -0.00018 -0.00118 0.00094 0.00085 -0.00014 123 2S 0.00003 0.00275 -0.00184 -0.00135 0.00016 124 2PX -0.00013 0.00091 -0.00171 -0.00098 0.00108 125 2PY 0.00314 -0.00704 0.00199 0.00584 0.00100 126 2PZ 0.00002 0.00071 -0.00136 -0.00017 0.00024 127 3S 0.00119 0.00569 -0.00500 -0.00164 0.00000 128 3PX -0.00051 0.00011 0.00038 -0.00035 -0.00036 129 3PY 0.00254 -0.00447 0.00088 0.00205 0.00100 130 3PZ 0.00141 0.00005 -0.00130 -0.00039 0.00021 131 4XX -0.00011 -0.00019 0.00017 0.00020 -0.00005 132 4YY 0.00014 0.00013 -0.00012 -0.00033 0.00021 133 4ZZ 0.00007 -0.00019 0.00012 0.00022 -0.00007 134 4XY 0.00003 0.00019 -0.00005 0.00014 -0.00016 135 4XZ 0.00003 0.00009 -0.00021 -0.00007 0.00006 136 4YZ -0.00019 0.00009 0.00020 0.00016 -0.00010 137 17 C 1S -0.00297 0.00105 -0.00087 0.00266 -0.00469 138 2S 0.00541 -0.00305 0.00020 -0.00576 0.00946 139 2PX -0.00138 -0.00428 -0.00048 -0.00565 0.00817 140 2PY -0.00432 0.00786 -0.00258 -0.00375 -0.00610 141 2PZ 0.00509 -0.00102 -0.00813 -0.00631 0.00200 142 3S 0.00559 -0.00514 0.00139 -0.00600 0.01049 143 3PX 0.00123 -0.00247 0.00061 -0.00179 0.00324 144 3PY -0.00184 0.00208 -0.00003 -0.00144 -0.00348 145 3PZ 0.00219 -0.00109 -0.00278 -0.00282 0.00133 146 4XX 0.00026 -0.00022 -0.00035 0.00027 -0.00043 147 4YY -0.00041 0.00084 -0.00033 -0.00014 -0.00015 148 4ZZ -0.00006 -0.00037 0.00061 0.00026 0.00011 149 4XY 0.00026 -0.00029 0.00015 0.00019 -0.00024 150 4XZ -0.00049 -0.00019 0.00011 -0.00037 0.00050 151 4YZ 0.00001 -0.00027 0.00038 0.00016 0.00010 152 18 H 1S 0.00146 -0.00050 -0.00046 0.00041 -0.00077 153 2S 0.00180 -0.00024 -0.00039 0.00076 -0.00166 154 19 H 1S 0.00121 -0.00140 0.00027 0.00077 0.00032 155 2S 0.00121 -0.00219 0.00082 0.00045 0.00011 156 20 H 1S 0.00016 -0.00308 0.00604 0.00269 0.00340 157 2S -0.00123 -0.00280 0.00621 0.00329 0.00031 158 21 H 1S -0.00055 0.00025 -0.00018 -0.00026 0.00048 159 2S -0.00109 0.00051 -0.00072 -0.00098 0.00055 160 22 O 1S -0.00106 -0.00005 0.00025 -0.00012 0.00038 161 2S 0.00235 0.00016 -0.00054 0.00052 -0.00080 162 2PX 0.01107 -0.00230 -0.00319 0.00321 -0.00281 163 2PY 0.00130 0.00022 0.00006 -0.00024 -0.00017 164 2PZ 0.00210 -0.00030 0.00021 0.00164 -0.00109 165 3S 0.00144 0.00114 -0.00068 0.00118 -0.00336 166 3PX 0.00676 -0.00148 -0.00150 0.00279 -0.00271 167 3PY 0.00130 0.00003 -0.00017 0.00004 -0.00008 168 3PZ 0.00207 -0.00007 0.00001 0.00155 -0.00097 169 4XX 0.00044 -0.00023 -0.00014 -0.00016 0.00037 170 4YY -0.00004 0.00011 -0.00005 -0.00001 0.00003 171 4ZZ -0.00017 -0.00006 0.00016 0.00011 0.00004 172 4XY 0.00042 0.00006 -0.00019 0.00000 -0.00017 173 4XZ -0.00004 0.00002 -0.00010 -0.00003 -0.00012 174 4YZ 0.00013 -0.00012 0.00003 0.00010 0.00003 175 23 O 1S 0.00046 0.00003 -0.00029 -0.00006 0.00007 176 2S -0.00085 -0.00032 0.00053 0.00021 0.00012 177 2PX 0.00008 -0.00150 0.00250 0.00146 -0.00064 178 2PY -0.00024 0.00179 -0.00146 -0.00184 -0.00062 179 2PZ -0.00063 0.00104 0.00093 -0.00035 -0.00076 180 3S -0.00307 0.00025 0.00211 -0.00039 -0.00084 181 3PX -0.00054 -0.00113 0.00228 0.00097 -0.00060 182 3PY -0.00022 0.00158 -0.00124 -0.00155 -0.00028 183 3PZ -0.00037 0.00075 0.00065 -0.00023 -0.00050 184 4XX 0.00016 -0.00008 -0.00007 0.00007 0.00004 185 4YY 0.00009 -0.00007 0.00000 0.00007 0.00008 186 4ZZ 0.00009 -0.00008 -0.00005 -0.00003 0.00010 187 4XY 0.00007 -0.00012 -0.00004 0.00004 0.00008 188 4XZ -0.00002 0.00002 0.00002 -0.00001 0.00001 189 4YZ -0.00002 0.00007 -0.00006 -0.00004 -0.00003 66 67 68 69 70 66 4YZ 0.00070 67 8 H 1S 0.00072 0.21652 68 2S 0.00039 0.17485 0.16180 69 9 C 1S -0.00115 -0.00711 -0.00855 2.05155 70 2S 0.00203 0.01431 0.01869 -0.05382 0.30572 71 2PX -0.00002 0.00058 0.00094 0.00043 0.00106 72 2PY -0.00751 -0.03514 -0.05848 -0.00160 0.00040 73 2PZ -0.00129 -0.00465 -0.02135 -0.00261 0.00176 74 3S 0.00240 0.04569 0.04456 -0.18855 0.28823 75 3PX -0.00003 0.00112 0.00150 0.00166 -0.00192 76 3PY -0.00312 -0.03551 -0.04543 0.00064 0.00364 77 3PZ -0.00064 -0.00208 -0.00735 0.00102 0.00384 78 4XX -0.00027 -0.00066 -0.00195 -0.01794 0.00038 79 4YY 0.00033 -0.00006 0.00054 -0.01537 -0.00533 80 4ZZ -0.00021 -0.00022 -0.00009 -0.01604 -0.00390 81 4XY -0.00002 0.00022 0.00030 0.00008 -0.00005 82 4XZ -0.00002 0.00001 -0.00009 -0.00035 0.00090 83 4YZ 0.00024 -0.00183 -0.00263 -0.00167 0.00333 84 10 H 1S -0.00116 -0.00594 -0.01563 -0.05317 0.10376 85 2S -0.00113 -0.01247 -0.02183 -0.00801 0.02480 86 11 H 1S -0.00101 -0.00644 -0.01570 -0.05267 0.10064 87 2S -0.00099 -0.01117 -0.02054 -0.00507 0.01755 88 12 C 1S -0.00337 0.00905 0.00944 0.01088 -0.02058 89 2S 0.00651 -0.01885 -0.01915 -0.02058 0.03252 90 2PX 0.00080 -0.00264 -0.00496 -0.00133 0.00280 91 2PY 0.00500 0.02741 0.05413 -0.06317 0.12869 92 2PZ -0.00966 0.02317 0.04898 0.00451 -0.00830 93 3S 0.00724 -0.05101 -0.04966 0.00407 0.01151 94 3PX 0.00039 -0.00128 -0.00130 -0.00001 0.00053 95 3PY 0.00217 0.00647 0.01727 -0.01316 0.03922 96 3PZ -0.00530 0.01889 0.02804 0.00411 -0.00927 97 4XX -0.00048 -0.00157 -0.00085 0.00239 -0.00552 98 4YY 0.00016 0.00633 0.00699 -0.00699 0.01206 99 4ZZ -0.00003 -0.00193 -0.00444 0.00207 -0.00487 100 4XY -0.00003 -0.00041 -0.00028 0.00008 -0.00018 101 4XZ -0.00003 -0.00016 -0.00004 -0.00017 0.00036 102 4YZ 0.00025 0.00542 0.00293 -0.00029 0.00022 103 13 H 1S -0.00200 -0.01320 -0.01061 0.00763 -0.01868 104 2S -0.00313 -0.01280 -0.00999 0.00916 -0.01962 105 14 H 1S -0.00212 -0.01146 -0.00787 0.00920 -0.02201 106 2S -0.00321 -0.00984 -0.00373 0.01137 -0.02337 107 15 C 1S -0.00023 0.00064 0.00332 -0.00074 0.00129 108 2S 0.00048 -0.00240 -0.01046 0.00118 -0.00376 109 2PX 0.00016 0.00001 -0.00852 0.00117 -0.00390 110 2PY -0.00002 -0.00452 0.00244 -0.00041 -0.00066 111 2PZ -0.00026 0.00356 0.01286 0.00389 -0.00602 112 3S 0.00066 -0.00499 -0.01430 0.00364 -0.00358 113 3PX 0.00031 -0.00117 -0.00575 0.00009 0.00155 114 3PY -0.00010 0.00095 0.00217 -0.00153 0.00208 115 3PZ 0.00012 0.00149 0.00522 0.00251 -0.00398 116 4XX 0.00009 -0.00052 -0.00102 -0.00042 0.00010 117 4YY -0.00007 0.00027 0.00088 -0.00017 0.00024 118 4ZZ -0.00002 0.00021 0.00052 0.00019 -0.00017 119 4XY -0.00001 -0.00018 -0.00008 0.00011 -0.00063 120 4XZ 0.00000 -0.00032 0.00008 -0.00012 0.00015 121 4YZ -0.00003 0.00056 -0.00018 0.00021 -0.00050 122 16 C 1S 0.00061 -0.00687 -0.00988 -0.00254 0.00415 123 2S -0.00092 0.01357 0.01941 0.00456 -0.01311 124 2PX -0.00068 0.00346 0.01088 0.00663 -0.01372 125 2PY 0.00371 -0.03403 -0.06422 0.00037 -0.00413 126 2PZ -0.00024 0.00194 0.01084 0.00899 -0.02223 127 3S -0.00205 0.04715 0.05611 0.00907 -0.00745 128 3PX -0.00037 -0.00004 0.00029 0.00469 -0.01071 129 3PY 0.00149 -0.03113 -0.04475 0.00162 -0.00742 130 3PZ -0.00053 0.00028 0.00314 0.00813 -0.00791 131 4XX 0.00011 -0.00081 -0.00115 0.00028 -0.00100 132 4YY -0.00022 0.00038 0.00127 0.00033 -0.00097 133 4ZZ 0.00018 -0.00062 -0.00179 -0.00174 0.00291 134 4XY 0.00013 0.00173 0.00165 0.00020 -0.00058 135 4XZ -0.00004 0.00046 0.00147 -0.00070 0.00165 136 4YZ 0.00005 0.00095 0.00135 0.00025 -0.00067 137 17 C 1S 0.00185 0.00808 0.01087 -0.00251 0.00507 138 2S -0.00376 -0.01807 -0.01991 0.00505 -0.00778 139 2PX -0.00472 -0.02704 -0.04017 0.00523 -0.00862 140 2PY -0.00262 0.02581 0.05821 0.00271 -0.00282 141 2PZ -0.00272 -0.00774 -0.01743 0.00470 -0.00831 142 3S -0.00242 -0.04378 -0.04516 0.01038 -0.02736 143 3PX -0.00248 -0.02021 -0.02114 0.00084 -0.00099 144 3PY -0.00072 0.00145 0.01049 0.00132 -0.00295 145 3PZ -0.00019 -0.00878 -0.01397 0.00293 -0.01049 146 4XX -0.00019 -0.00087 -0.00235 0.00000 0.00017 147 4YY -0.00006 0.00645 0.00789 -0.00008 0.00018 148 4ZZ 0.00050 -0.00229 -0.00337 -0.00038 0.00065 149 4XY 0.00009 -0.00482 -0.00234 0.00011 -0.00029 150 4XZ -0.00005 -0.00048 -0.00196 0.00041 -0.00083 151 4YZ 0.00005 -0.00348 -0.00269 0.00002 -0.00045 152 18 H 1S 0.00032 -0.00241 -0.00316 -0.00115 0.00154 153 2S 0.00040 -0.00183 -0.00136 -0.00180 0.00304 154 19 H 1S 0.00055 -0.00660 -0.01777 -0.00600 0.01196 155 2S 0.00043 -0.01243 -0.02364 -0.00778 0.01903 156 20 H 1S 0.00180 -0.01625 -0.01972 -0.00104 0.00056 157 2S 0.00326 -0.01816 -0.02178 -0.00220 0.00127 158 21 H 1S -0.00018 0.00141 0.00382 0.00274 -0.00439 159 2S -0.00064 0.00339 0.00857 0.00002 0.00042 160 22 O 1S 0.00031 0.00173 -0.00536 0.00053 -0.00106 161 2S -0.00038 -0.00387 0.01049 -0.00049 0.00167 162 2PX 0.00130 -0.01225 -0.01368 -0.00320 0.00557 163 2PY 0.00060 0.00622 -0.02070 -0.00001 -0.00025 164 2PZ 0.00046 -0.00348 -0.00452 -0.00303 0.00628 165 3S -0.00227 -0.00392 0.02446 -0.00551 0.00937 166 3PX 0.00057 -0.00943 -0.00966 -0.00342 0.00706 167 3PY 0.00024 0.00471 -0.01333 -0.00101 0.00042 168 3PZ 0.00074 -0.00061 0.00005 -0.00317 0.00532 169 4XX 0.00001 -0.00108 -0.00164 0.00039 -0.00010 170 4YY 0.00010 0.00133 -0.00060 0.00026 -0.00023 171 4ZZ 0.00016 -0.00012 -0.00035 0.00036 -0.00015 172 4XY -0.00004 -0.00001 0.00025 -0.00008 0.00013 173 4XZ 0.00001 0.00011 -0.00021 0.00001 0.00003 174 4YZ 0.00005 -0.00089 -0.00122 -0.00017 0.00012 175 23 O 1S 0.00002 0.00023 -0.00073 -0.00089 0.00146 176 2S 0.00000 -0.00173 -0.00010 0.00250 -0.00312 177 2PX 0.00108 -0.00821 -0.02364 0.00533 -0.01801 178 2PY -0.00078 0.01124 0.01715 0.00060 0.00335 179 2PZ -0.00001 0.00548 0.00028 0.00338 -0.01452 180 3S -0.00037 -0.00084 0.00634 0.00123 -0.00708 181 3PX 0.00077 -0.00684 -0.01802 0.00237 -0.01234 182 3PY -0.00064 0.01032 0.01452 0.00003 0.00388 183 3PZ 0.00010 0.00471 0.00018 0.00165 -0.00911 184 4XX 0.00006 -0.00053 -0.00076 0.00033 -0.00067 185 4YY 0.00005 -0.00041 -0.00095 0.00018 -0.00021 186 4ZZ 0.00001 -0.00047 -0.00062 -0.00011 0.00095 187 4XY 0.00001 -0.00056 -0.00056 -0.00017 0.00077 188 4XZ 0.00000 0.00013 0.00008 -0.00019 0.00012 189 4YZ -0.00004 0.00041 0.00090 -0.00019 0.00072 71 72 73 74 75 71 2PX 0.40965 72 2PY -0.00170 0.38291 73 2PZ 0.00136 0.00801 0.38425 74 3S -0.00662 -0.00281 -0.03077 0.30986 75 3PX 0.18812 -0.00119 -0.00048 -0.00640 0.08762 76 3PY 0.00115 0.17407 0.00453 -0.00145 -0.00019 77 3PZ -0.00384 0.00580 0.18409 -0.01828 -0.00320 78 4XX -0.00328 0.01097 0.01530 0.00049 -0.00152 79 4YY 0.00016 -0.01585 -0.00029 -0.00476 0.00009 80 4ZZ 0.00311 0.00872 -0.01050 -0.00207 0.00140 81 4XY 0.01494 -0.00030 0.00018 -0.00052 0.00694 82 4XZ 0.01928 0.00015 0.00278 0.00084 0.00862 83 4YZ 0.00023 0.00116 0.01101 0.00288 0.00000 84 10 H 1S 0.21053 0.08905 0.13726 0.08501 0.09506 85 2S 0.18925 0.07537 0.12322 0.00800 0.08583 86 11 H 1S -0.22674 0.09066 0.10898 0.09095 -0.10499 87 2S -0.19656 0.07458 0.09763 0.00713 -0.08841 88 12 C 1S -0.00133 0.06318 0.00451 0.00407 -0.00001 89 2S 0.00280 -0.12869 -0.00830 0.01151 0.00053 90 2PX 0.00097 0.00073 -0.00481 0.00814 -0.00336 91 2PY -0.00073 -0.31710 0.00388 0.13049 -0.00074 92 2PZ -0.00481 -0.00388 0.01514 -0.00968 -0.00057 93 3S 0.00814 -0.13049 -0.00968 -0.00753 0.00263 94 3PX -0.00336 0.00074 -0.00057 0.00263 -0.00355 95 3PY 0.00004 -0.14850 0.01765 0.03402 -0.00002 96 3PZ -0.00231 -0.00268 -0.00379 -0.01212 0.00090 97 4XX -0.00024 0.00751 0.00089 -0.00618 -0.00002 98 4YY 0.00028 -0.00857 0.00020 0.01327 0.00004 99 4ZZ -0.00009 0.00851 0.00151 -0.00556 -0.00010 100 4XY 0.01175 0.00013 0.00041 -0.00071 0.00557 101 4XZ -0.00026 -0.00014 -0.00082 0.00085 -0.00014 102 4YZ 0.00023 0.00038 0.01056 0.00037 0.00005 103 13 H 1S -0.01963 0.02850 -0.01333 -0.02418 -0.01020 104 2S -0.03898 0.05290 -0.01552 -0.02154 -0.01829 105 14 H 1S 0.01966 0.02863 -0.00451 -0.03486 0.01108 106 2S 0.03804 0.05212 -0.00370 -0.03279 0.01811 107 15 C 1S -0.00418 -0.00049 0.00164 0.00230 -0.00219 108 2S 0.01046 0.00113 -0.00368 0.00039 0.00373 109 2PX 0.00753 0.00264 -0.00526 0.00413 0.00242 110 2PY 0.00392 0.00084 -0.00576 0.01255 -0.00021 111 2PZ 0.02078 -0.00457 -0.00622 -0.02456 0.01066 112 3S 0.01714 0.00369 -0.00970 0.00241 0.00770 113 3PX -0.00550 -0.00216 -0.00263 0.00715 -0.00276 114 3PY -0.00330 0.00153 -0.00503 0.00692 -0.00031 115 3PZ 0.01858 -0.00429 -0.00660 -0.00694 0.00831 116 4XX -0.00104 -0.00067 0.00050 0.00164 -0.00066 117 4YY -0.00038 -0.00004 -0.00026 -0.00028 -0.00012 118 4ZZ 0.00064 0.00028 -0.00044 -0.00145 0.00042 119 4XY 0.00002 -0.00014 0.00031 0.00025 -0.00018 120 4XZ -0.00060 -0.00007 -0.00009 -0.00083 -0.00013 121 4YZ 0.00032 -0.00013 0.00017 -0.00089 0.00066 122 16 C 1S -0.00564 0.00058 -0.00721 0.00436 -0.00595 123 2S 0.01355 -0.00308 0.02503 -0.01048 0.00662 124 2PX 0.01322 -0.00085 0.03326 -0.02644 0.00754 125 2PY 0.00826 0.00495 0.00082 0.01530 0.00749 126 2PZ 0.01274 -0.00662 0.03195 -0.04190 -0.00426 127 3S 0.03967 0.00499 0.00415 0.00736 0.01793 128 3PX 0.02502 0.00566 0.03557 -0.00943 0.01166 129 3PY 0.01677 0.00213 0.02478 -0.01177 0.01096 130 3PZ 0.01470 -0.00300 0.00000 -0.01207 0.00277 131 4XX -0.00014 -0.00018 0.00336 -0.00153 -0.00076 132 4YY 0.00051 -0.00134 0.00290 -0.00374 0.00054 133 4ZZ -0.00136 0.00188 -0.00925 0.00568 -0.00013 134 4XY 0.00010 -0.00099 0.00219 0.00038 -0.00024 135 4XZ -0.00056 0.00163 -0.00530 0.00066 -0.00006 136 4YZ 0.00069 0.00003 0.00080 -0.00186 -0.00005 137 17 C 1S 0.00075 -0.00219 -0.00810 0.01234 0.00058 138 2S -0.00097 0.00494 0.01198 -0.02549 0.00238 139 2PX -0.00354 0.01193 0.01177 -0.03540 -0.00074 140 2PY 0.00419 -0.00717 0.01268 -0.02378 0.00033 141 2PZ -0.00126 0.00943 0.01093 -0.02123 0.00406 142 3S -0.01556 0.00693 0.07298 -0.06691 -0.00298 143 3PX -0.00921 0.01399 0.00227 -0.00811 -0.00462 144 3PY 0.01109 -0.00268 0.01717 -0.01627 0.00536 145 3PZ -0.00669 -0.00079 0.02356 -0.01627 -0.00179 146 4XX 0.00052 0.00119 -0.00061 0.00095 0.00046 147 4YY 0.00036 -0.00176 0.00112 0.00022 0.00000 148 4ZZ -0.00084 0.00047 -0.00083 0.00127 -0.00055 149 4XY 0.00047 0.00056 0.00043 -0.00073 0.00006 150 4XZ -0.00049 0.00102 0.00099 -0.00297 -0.00006 151 4YZ 0.00026 -0.00073 0.00081 -0.00126 -0.00020 152 18 H 1S -0.00511 -0.00147 0.00316 0.00510 -0.00276 153 2S -0.01081 -0.00524 0.00295 0.00887 -0.00559 154 19 H 1S -0.00275 0.00889 -0.03137 0.03335 0.00590 155 2S -0.00939 0.01176 -0.06154 0.04291 0.00156 156 20 H 1S -0.00103 -0.00087 -0.00035 0.00539 -0.00256 157 2S 0.00229 -0.00207 -0.00011 0.01110 -0.00268 158 21 H 1S 0.00948 0.00108 -0.00232 -0.01587 0.00486 159 2S -0.00926 0.00045 0.00569 -0.01634 -0.00313 160 22 O 1S -0.00043 -0.00004 0.00151 -0.00282 0.00075 161 2S 0.00009 -0.00152 -0.00172 0.00743 -0.00272 162 2PX 0.00151 0.00224 -0.00767 0.02638 0.00028 163 2PY 0.00399 0.00513 -0.00454 0.00476 0.01000 164 2PZ -0.00775 -0.00068 0.00131 0.00500 -0.01015 165 3S 0.00566 0.00633 -0.01969 0.01694 -0.00202 166 3PX 0.00285 0.00407 -0.01173 0.02246 0.00005 167 3PY 0.00460 0.00452 -0.00595 0.00486 0.00802 168 3PZ -0.00718 -0.00219 0.00063 0.00629 -0.00781 169 4XX -0.00077 -0.00028 0.00052 -0.00034 -0.00015 170 4YY 0.00004 -0.00061 0.00050 0.00036 0.00036 171 4ZZ -0.00020 -0.00068 0.00034 -0.00069 -0.00012 172 4XY 0.00018 -0.00013 -0.00027 0.00042 0.00015 173 4XZ -0.00023 0.00022 0.00000 -0.00002 -0.00011 174 4YZ 0.00002 -0.00009 -0.00014 0.00005 -0.00020 175 23 O 1S -0.00331 0.00156 -0.00351 0.00995 -0.00252 176 2S 0.00766 -0.00460 0.00429 -0.02049 0.00607 177 2PX 0.01419 -0.00640 0.01696 -0.00193 0.00328 178 2PY 0.00530 -0.00527 -0.00509 -0.03612 0.01561 179 2PZ 0.02280 -0.00646 -0.00477 0.00079 0.01452 180 3S 0.01443 -0.00366 0.03099 -0.03729 0.01032 181 3PX 0.00779 -0.00288 0.01675 0.00157 0.00187 182 3PY -0.00071 -0.00370 -0.01032 -0.02145 0.00882 183 3PZ 0.01487 -0.00552 -0.00582 0.00168 0.01006 184 4XX 0.00070 -0.00066 0.00009 -0.00060 0.00030 185 4YY 0.00039 -0.00043 -0.00060 0.00190 -0.00051 186 4ZZ -0.00094 0.00011 -0.00297 0.00104 -0.00011 187 4XY -0.00033 0.00055 -0.00121 -0.00007 0.00024 188 4XZ -0.00131 0.00022 -0.00001 0.00019 -0.00073 189 4YZ -0.00138 0.00038 0.00030 0.00016 -0.00077 76 77 78 79 80 76 3PY 0.08595 77 3PZ 0.00563 0.09998 78 4XX 0.00464 0.00716 0.00113 79 4YY -0.00631 -0.00053 -0.00041 0.00126 80 4ZZ 0.00346 -0.00430 -0.00005 -0.00032 0.00093 81 4XY -0.00001 -0.00002 -0.00012 0.00002 0.00010 82 4XZ 0.00048 0.00123 -0.00009 0.00002 0.00008 83 4YZ 0.00097 0.00556 0.00051 -0.00023 -0.00033 84 10 H 1S 0.04344 0.06573 0.00653 -0.00534 -0.00094 85 2S 0.03549 0.05775 0.00544 -0.00383 -0.00010 86 11 H 1S 0.04034 0.05528 0.00920 -0.00555 -0.00366 87 2S 0.02802 0.04188 0.00806 -0.00390 -0.00289 88 12 C 1S 0.01316 0.00411 0.00239 -0.00699 0.00207 89 2S -0.03922 -0.00927 -0.00552 0.01206 -0.00487 90 2PX -0.00004 -0.00231 -0.00024 0.00028 -0.00009 91 2PY -0.14850 0.00268 -0.00751 0.00857 -0.00851 92 2PZ -0.01765 -0.00379 0.00089 0.00020 0.00151 93 3S -0.03402 -0.01212 -0.00618 0.01327 -0.00556 94 3PX 0.00002 0.00090 -0.00002 0.00004 -0.00010 95 3PY -0.06770 0.01003 -0.00312 0.00466 -0.00452 96 3PZ -0.01003 -0.00874 -0.00002 0.00041 0.00108 97 4XX 0.00312 -0.00002 0.00022 -0.00012 0.00027 98 4YY -0.00466 0.00041 -0.00012 -0.00004 -0.00025 99 4ZZ 0.00452 0.00108 0.00027 -0.00025 0.00017 100 4XY 0.00014 0.00004 -0.00007 -0.00002 0.00009 101 4XZ -0.00004 -0.00053 -0.00005 0.00005 0.00001 102 4YZ -0.00004 0.00543 0.00043 -0.00009 -0.00032 103 13 H 1S 0.01558 -0.01210 -0.00026 0.00235 0.00094 104 2S 0.02211 -0.01043 0.00102 -0.00085 0.00194 105 14 H 1S 0.01706 -0.00687 -0.00017 0.00191 0.00119 106 2S 0.02387 -0.00115 0.00083 -0.00134 0.00239 107 15 C 1S 0.00099 0.00104 -0.00017 0.00002 -0.00012 108 2S -0.00152 -0.00478 -0.00006 -0.00040 0.00031 109 2PX 0.00097 -0.00614 0.00012 -0.00049 0.00035 110 2PY -0.00302 -0.00851 -0.00031 0.00019 0.00019 111 2PZ -0.00616 0.00044 0.00033 0.00019 -0.00026 112 3S 0.00075 -0.00791 -0.00034 -0.00048 0.00054 113 3PX -0.00131 -0.00528 0.00002 -0.00014 -0.00013 114 3PY -0.00137 -0.00902 -0.00012 -0.00003 0.00012 115 3PZ -0.00533 -0.00796 -0.00007 0.00011 -0.00031 116 4XX -0.00061 -0.00108 0.00003 -0.00002 -0.00007 117 4YY -0.00020 -0.00070 -0.00002 0.00003 -0.00001 118 4ZZ 0.00067 0.00192 -0.00001 0.00002 0.00008 119 4XY -0.00120 -0.00132 0.00006 0.00003 -0.00006 120 4XZ -0.00029 -0.00024 0.00002 0.00000 -0.00001 121 4YZ -0.00108 -0.00226 0.00005 0.00002 -0.00005 122 16 C 1S 0.00026 -0.00567 -0.00054 0.00022 -0.00116 123 2S -0.00467 0.01487 0.00087 -0.00099 0.00137 124 2PX -0.00436 0.02653 0.00025 -0.00188 0.00400 125 2PY 0.00599 -0.01005 -0.00026 -0.00151 0.00168 126 2PZ -0.01149 0.04059 0.00047 -0.00192 0.00339 127 3S -0.00957 -0.00212 0.00047 -0.00242 0.00229 128 3PX -0.00180 0.01085 0.00123 -0.00086 0.00066 129 3PY 0.00502 0.00787 0.00069 -0.00023 0.00000 130 3PZ -0.00625 0.00495 -0.00030 -0.00103 0.00163 131 4XX 0.00070 0.00521 0.00008 -0.00011 0.00018 132 4YY -0.00057 0.00124 0.00006 0.00030 -0.00026 133 4ZZ 0.00028 -0.00784 -0.00023 -0.00009 0.00008 134 4XY -0.00054 0.00125 -0.00003 0.00009 0.00004 135 4XZ 0.00126 -0.00037 -0.00024 -0.00015 0.00045 136 4YZ -0.00045 0.00104 -0.00001 0.00004 0.00005 137 17 C 1S 0.00018 -0.00429 -0.00041 -0.00006 0.00033 138 2S 0.00160 0.00652 0.00088 0.00014 -0.00028 139 2PX 0.00773 0.01053 0.00104 -0.00016 0.00013 140 2PY -0.00420 0.01186 0.00031 0.00201 -0.00156 141 2PZ 0.00864 0.00323 0.00079 -0.00052 0.00032 142 3S 0.00407 0.03739 0.00335 0.00111 -0.00229 143 3PX 0.00878 0.00178 0.00055 -0.00046 0.00020 144 3PY 0.00237 0.00905 0.00030 0.00167 -0.00146 145 3PZ 0.00084 0.01078 0.00105 -0.00018 -0.00033 146 4XX 0.00077 -0.00142 -0.00002 -0.00002 0.00008 147 4YY -0.00176 0.00121 0.00003 0.00001 -0.00003 148 4ZZ 0.00077 -0.00028 -0.00003 -0.00003 -0.00005 149 4XY 0.00053 0.00063 -0.00001 -0.00006 0.00011 150 4XZ 0.00056 0.00103 0.00008 0.00006 -0.00003 151 4YZ -0.00042 0.00108 0.00000 -0.00004 0.00008 152 18 H 1S -0.00181 -0.00237 -0.00002 0.00002 -0.00028 153 2S -0.00458 -0.00684 0.00006 0.00012 -0.00072 154 19 H 1S 0.00642 -0.03737 -0.00053 -0.00005 -0.00062 155 2S 0.00691 -0.05546 -0.00153 -0.00012 -0.00025 156 20 H 1S -0.00101 0.00227 -0.00009 -0.00029 0.00013 157 2S 0.00120 0.00322 -0.00031 -0.00029 0.00014 158 21 H 1S -0.00076 0.00532 0.00033 -0.00010 0.00017 159 2S 0.00233 0.01841 0.00046 0.00017 0.00023 160 22 O 1S 0.00058 0.00209 0.00013 -0.00006 -0.00008 161 2S -0.00239 -0.00485 -0.00043 0.00000 0.00008 162 2PX 0.00868 -0.00472 -0.00040 -0.00124 0.00054 163 2PY 0.00483 -0.01504 -0.00008 -0.00068 0.00075 164 2PZ 0.01016 0.01402 0.00008 -0.00088 -0.00066 165 3S 0.00067 -0.01632 -0.00102 0.00020 0.00030 166 3PX 0.00895 -0.00429 -0.00058 -0.00090 0.00056 167 3PY 0.00296 -0.01321 -0.00011 -0.00056 0.00065 168 3PZ 0.00594 0.00935 -0.00002 -0.00056 -0.00050 169 4XX -0.00009 0.00015 0.00003 -0.00005 0.00000 170 4YY -0.00033 -0.00035 0.00001 -0.00003 0.00002 171 4ZZ -0.00029 0.00082 0.00000 0.00000 0.00000 172 4XY 0.00026 -0.00018 -0.00001 0.00000 -0.00001 173 4XZ 0.00037 0.00013 0.00001 -0.00001 -0.00001 174 4YZ 0.00026 0.00020 0.00000 -0.00006 0.00000 175 23 O 1S 0.00125 -0.00260 -0.00024 -0.00010 0.00032 176 2S -0.00267 0.00532 0.00042 0.00020 -0.00062 177 2PX -0.01938 -0.02424 0.00178 -0.00045 -0.00173 178 2PY -0.00616 -0.01244 -0.00001 0.00057 -0.00025 179 2PZ -0.03456 -0.07093 0.00075 0.00013 -0.00111 180 3S -0.00144 0.01962 0.00145 0.00078 -0.00161 181 3PX -0.01325 -0.01847 0.00145 -0.00014 -0.00150 182 3PY -0.00487 -0.01267 -0.00022 0.00036 -0.00005 183 3PZ -0.02463 -0.05218 0.00050 0.00024 -0.00109 184 4XX -0.00077 -0.00043 -0.00001 -0.00006 0.00008 185 4YY 0.00014 0.00045 -0.00007 0.00000 0.00004 186 4ZZ 0.00011 -0.00190 -0.00009 0.00000 0.00002 187 4XY 0.00092 0.00022 -0.00009 0.00000 0.00010 188 4XZ -0.00037 -0.00056 0.00001 -0.00003 0.00003 189 4YZ 0.00137 0.00268 -0.00003 0.00003 0.00001 81 82 83 84 85 81 4XY 0.00089 82 4XZ 0.00069 0.00132 83 4YZ 0.00001 0.00011 0.00084 84 10 H 1S 0.00814 0.01188 0.00593 0.21436 85 2S 0.00784 0.01115 0.00488 0.17097 0.15412 86 11 H 1S -0.00888 -0.01034 0.00477 -0.02492 -0.04794 87 2S -0.00831 -0.01046 0.00364 -0.04818 -0.05034 88 12 C 1S -0.00008 -0.00017 0.00029 0.00763 0.00916 89 2S 0.00018 0.00036 -0.00022 -0.01868 -0.01962 90 2PX -0.01175 -0.00026 -0.00023 -0.01963 -0.03898 91 2PY 0.00013 0.00014 0.00038 -0.02850 -0.05290 92 2PZ -0.00041 -0.00082 -0.01056 -0.01333 -0.01552 93 3S 0.00071 0.00085 -0.00037 -0.02418 -0.02154 94 3PX -0.00557 -0.00014 -0.00005 -0.01020 -0.01829 95 3PY 0.00014 0.00004 -0.00004 -0.01558 -0.02211 96 3PZ -0.00004 -0.00053 -0.00543 -0.01210 -0.01043 97 4XX 0.00007 -0.00005 -0.00043 -0.00026 0.00102 98 4YY 0.00002 0.00005 0.00009 0.00235 -0.00085 99 4ZZ -0.00009 0.00001 0.00032 0.00094 0.00194 100 4XY 0.00085 0.00057 0.00002 0.00686 0.00700 101 4XZ -0.00057 0.00000 -0.00010 -0.00139 -0.00253 102 4YZ 0.00002 0.00010 0.00056 0.00427 0.00379 103 13 H 1S -0.00686 -0.00139 -0.00427 -0.02857 -0.03308 104 2S -0.00700 -0.00253 -0.00379 -0.03308 -0.03654 105 14 H 1S 0.00716 0.00092 -0.00316 0.01578 0.03097 106 2S 0.00688 0.00182 -0.00276 0.02952 0.04209 107 15 C 1S -0.00016 -0.00041 -0.00004 -0.00163 -0.00215 108 2S 0.00012 0.00086 0.00001 0.00392 0.00597 109 2PX 0.00022 0.00078 -0.00001 0.00292 0.00605 110 2PY 0.00030 0.00074 -0.00038 0.00113 0.00309 111 2PZ 0.00076 0.00081 -0.00023 0.00499 0.00659 112 3S 0.00011 0.00130 0.00006 0.00604 0.00726 113 3PX -0.00004 -0.00013 0.00001 -0.00275 -0.00153 114 3PY -0.00025 0.00003 -0.00028 -0.00227 -0.00166 115 3PZ 0.00032 0.00060 -0.00024 0.00368 0.00371 116 4XX -0.00004 -0.00005 -0.00001 -0.00051 -0.00060 117 4YY -0.00003 -0.00002 -0.00001 -0.00025 0.00000 118 4ZZ 0.00007 0.00004 0.00003 0.00029 0.00018 119 4XY 0.00001 -0.00001 0.00001 -0.00012 0.00044 120 4XZ -0.00001 -0.00004 0.00000 -0.00029 -0.00012 121 4YZ 0.00001 -0.00004 0.00000 -0.00004 0.00054 122 16 C 1S -0.00001 -0.00155 -0.00004 -0.00684 -0.00838 123 2S 0.00033 0.00371 0.00067 0.01715 0.02495 124 2PX -0.00015 0.00560 0.00161 0.02629 0.04278 125 2PY -0.00069 0.00224 0.00057 0.01051 0.01622 126 2PZ 0.00006 0.00687 0.00108 0.02303 0.04475 127 3S 0.00157 0.00461 -0.00119 0.02598 0.03351 128 3PX 0.00086 0.00334 0.00150 0.02822 0.03478 129 3PY 0.00044 0.00176 0.00113 0.01850 0.02257 130 3PZ 0.00049 0.00325 -0.00044 0.00972 0.01941 131 4XX 0.00000 -0.00008 0.00019 0.00084 0.00041 132 4YY 0.00005 -0.00006 -0.00012 0.00008 0.00006 133 4ZZ -0.00007 -0.00019 -0.00024 -0.00263 -0.00284 134 4XY 0.00002 0.00019 -0.00006 0.00073 0.00113 135 4XZ -0.00003 0.00014 -0.00014 -0.00066 -0.00050 136 4YZ 0.00003 0.00021 -0.00006 0.00075 0.00138 137 17 C 1S 0.00004 0.00012 -0.00001 -0.00001 -0.00134 138 2S -0.00029 -0.00052 -0.00061 -0.00141 -0.00066 139 2PX -0.00068 -0.00031 -0.00055 -0.00126 0.00164 140 2PY 0.00133 0.00018 -0.00020 0.00206 0.00096 141 2PZ -0.00051 -0.00004 -0.00068 -0.00073 -0.00186 142 3S -0.00155 -0.00097 0.00090 0.00463 0.00984 143 3PX -0.00118 -0.00035 -0.00093 -0.00405 -0.00577 144 3PY 0.00134 0.00061 0.00049 0.00965 0.00832 145 3PZ -0.00072 -0.00007 0.00066 0.00027 0.00214 146 4XX 0.00002 0.00003 -0.00009 0.00035 0.00024 147 4YY 0.00003 0.00004 -0.00007 0.00016 0.00007 148 4ZZ -0.00003 -0.00007 0.00024 -0.00003 0.00005 149 4XY 0.00000 0.00016 0.00015 0.00094 0.00144 150 4XZ 0.00001 -0.00005 0.00019 0.00014 0.00071 151 4YZ 0.00002 0.00018 0.00011 0.00067 0.00152 152 18 H 1S -0.00025 -0.00038 -0.00002 -0.00204 -0.00333 153 2S -0.00030 -0.00086 -0.00011 -0.00567 -0.00700 154 19 H 1S -0.00023 -0.00235 -0.00087 -0.01084 -0.01867 155 2S -0.00054 -0.00294 -0.00167 -0.02248 -0.03072 156 20 H 1S -0.00015 0.00020 0.00107 0.00220 0.00501 157 2S 0.00013 0.00096 0.00208 0.00647 0.00954 158 21 H 1S 0.00054 0.00056 0.00000 0.00352 0.00525 159 2S 0.00043 -0.00026 0.00019 -0.00106 0.00007 160 22 O 1S 0.00015 0.00004 0.00019 0.00030 0.00038 161 2S -0.00040 -0.00009 -0.00023 -0.00076 0.00004 162 2PX -0.00056 0.00056 -0.00079 0.00029 -0.00766 163 2PY 0.00016 0.00031 -0.00002 0.00247 0.00237 164 2PZ -0.00125 -0.00040 -0.00035 -0.00409 -0.01191 165 3S -0.00032 -0.00004 -0.00155 -0.00191 -0.00501 166 3PX -0.00027 0.00048 -0.00083 0.00042 -0.00672 167 3PY 0.00003 0.00019 -0.00026 0.00155 0.00086 168 3PZ -0.00093 -0.00041 -0.00022 -0.00383 -0.00943 169 4XX -0.00008 -0.00005 0.00002 -0.00038 -0.00037 170 4YY -0.00001 0.00003 0.00004 0.00009 0.00026 171 4ZZ 0.00002 0.00003 0.00011 0.00012 0.00049 172 4XY 0.00001 0.00002 -0.00006 -0.00007 -0.00041 173 4XZ 0.00002 -0.00001 -0.00001 -0.00003 -0.00009 174 4YZ -0.00006 0.00002 0.00000 -0.00003 -0.00013 175 23 O 1S -0.00011 0.00004 -0.00014 -0.00142 -0.00134 176 2S 0.00024 0.00002 0.00015 0.00192 0.00159 177 2PX 0.00035 0.00025 0.00038 0.00504 0.01228 178 2PY 0.00010 -0.00058 -0.00039 -0.00124 -0.00012 179 2PZ 0.00052 0.00133 -0.00079 0.00448 0.02221 180 3S 0.00046 -0.00033 0.00153 0.01187 0.00867 181 3PX 0.00014 -0.00018 0.00067 0.00410 0.00835 182 3PY -0.00002 -0.00062 -0.00052 -0.00491 -0.00376 183 3PZ 0.00038 0.00040 -0.00073 0.00074 0.01207 184 4XX 0.00000 0.00023 -0.00001 0.00048 0.00132 185 4YY 0.00003 0.00004 -0.00005 -0.00012 -0.00018 186 4ZZ -0.00002 -0.00017 -0.00010 -0.00138 -0.00159 187 4XY -0.00003 -0.00001 -0.00003 -0.00018 -0.00040 188 4XZ -0.00005 0.00001 0.00000 -0.00040 0.00006 189 4YZ -0.00002 -0.00011 0.00001 -0.00042 -0.00126 86 87 88 89 90 86 11 H 1S 0.21376 87 2S 0.16695 0.15913 88 12 C 1S 0.00920 0.01137 2.05155 89 2S -0.02201 -0.02337 -0.05382 0.30572 90 2PX 0.01966 0.03804 0.00043 0.00106 0.40965 91 2PY -0.02863 -0.05212 0.00160 -0.00040 0.00170 92 2PZ -0.00451 -0.00370 -0.00261 0.00176 0.00136 93 3S -0.03486 -0.03279 -0.18855 0.28823 -0.00662 94 3PX 0.01108 0.01811 0.00166 -0.00192 0.18812 95 3PY -0.01706 -0.02387 -0.00064 -0.00364 -0.00115 96 3PZ -0.00687 -0.00115 0.00102 0.00384 -0.00384 97 4XX -0.00017 0.00083 -0.01794 0.00038 -0.00328 98 4YY 0.00191 -0.00134 -0.01537 -0.00533 0.00016 99 4ZZ 0.00119 0.00239 -0.01604 -0.00390 0.00311 100 4XY -0.00716 -0.00688 -0.00008 0.00005 -0.01494 101 4XZ 0.00092 0.00182 -0.00035 0.00090 0.01928 102 4YZ 0.00316 0.00276 0.00167 -0.00333 -0.00023 103 13 H 1S 0.01578 0.02952 -0.05317 0.10376 0.21053 104 2S 0.03097 0.04209 -0.00801 0.02480 0.18925 105 14 H 1S -0.02625 -0.03044 -0.05267 0.10064 -0.22674 106 2S -0.03044 -0.03705 -0.00507 0.01755 -0.19656 107 15 C 1S 0.00232 0.00146 -0.00074 0.00129 -0.00418 108 2S -0.00615 -0.00489 0.00118 -0.00376 0.01046 109 2PX -0.00386 -0.00470 0.00117 -0.00390 0.00753 110 2PY -0.00439 -0.00614 0.00041 0.00066 -0.00392 111 2PZ -0.00980 -0.00127 0.00389 -0.00602 0.02078 112 3S -0.01084 -0.00925 0.00364 -0.00358 0.01714 113 3PX 0.00305 0.00217 0.00009 0.00155 -0.00550 114 3PY 0.00170 0.00521 0.00153 -0.00208 0.00330 115 3PZ -0.01098 -0.00186 0.00251 -0.00398 0.01858 116 4XX 0.00048 0.00076 -0.00042 0.00010 -0.00104 117 4YY 0.00008 0.00093 -0.00017 0.00024 -0.00038 118 4ZZ -0.00029 -0.00156 0.00019 -0.00017 0.00064 119 4XY 0.00021 0.00155 -0.00011 0.00063 -0.00002 120 4XZ 0.00041 0.00100 -0.00012 0.00015 -0.00060 121 4YZ 0.00009 0.00303 -0.00021 0.00050 -0.00032 122 16 C 1S 0.00431 0.00449 -0.00251 0.00507 0.00075 123 2S -0.00891 -0.01102 0.00505 -0.00778 -0.00097 124 2PX -0.00991 -0.01096 0.00523 -0.00862 -0.00354 125 2PY -0.00530 -0.00701 -0.00271 0.00282 -0.00419 126 2PZ -0.01570 -0.03082 0.00470 -0.00831 -0.00126 127 3S -0.02696 -0.02814 0.01038 -0.02736 -0.01556 128 3PX -0.00815 -0.00117 0.00084 -0.00099 -0.00921 129 3PY -0.00498 -0.00134 -0.00132 0.00295 -0.01109 130 3PZ -0.01589 -0.02000 0.00293 -0.01049 -0.00669 131 4XX 0.00075 -0.00173 0.00000 0.00017 0.00052 132 4YY -0.00022 0.00112 -0.00008 0.00018 0.00036 133 4ZZ -0.00008 0.00128 -0.00038 0.00065 -0.00084 134 4XY -0.00038 -0.00132 -0.00011 0.00029 -0.00047 135 4XZ -0.00084 -0.00267 0.00041 -0.00083 -0.00049 136 4YZ -0.00075 -0.00090 -0.00002 0.00045 -0.00026 137 17 C 1S -0.00183 -0.00618 -0.00254 0.00415 -0.00564 138 2S 0.00364 0.01293 0.00456 -0.01311 0.01355 139 2PX 0.00626 0.01329 0.00663 -0.01372 0.01322 140 2PY -0.00377 0.00020 -0.00037 0.00413 -0.00826 141 2PZ 0.00451 0.01229 0.00899 -0.02223 0.01274 142 3S 0.02462 0.04280 0.00907 -0.00745 0.03967 143 3PX 0.00839 0.00815 0.00469 -0.01071 0.02502 144 3PY -0.00498 -0.00159 -0.00162 0.00742 -0.01677 145 3PZ 0.00826 0.01308 0.00813 -0.00791 0.01470 146 4XX -0.00018 0.00015 0.00028 -0.00100 -0.00014 147 4YY -0.00032 -0.00053 0.00033 -0.00097 0.00051 148 4ZZ 0.00072 0.00015 -0.00174 0.00291 -0.00136 149 4XY -0.00023 -0.00050 -0.00020 0.00058 -0.00010 150 4XZ 0.00082 0.00168 -0.00070 0.00165 -0.00056 151 4YZ -0.00045 -0.00088 -0.00025 0.00067 -0.00069 152 18 H 1S 0.00241 0.00384 -0.00115 0.00154 -0.00511 153 2S 0.00554 0.00907 -0.00180 0.00304 -0.01081 154 19 H 1S 0.00312 0.01386 -0.00104 0.00056 -0.00103 155 2S 0.00169 0.01331 -0.00220 0.00127 0.00229 156 20 H 1S 0.00044 -0.00364 -0.00600 0.01196 -0.00275 157 2S -0.00208 -0.01009 -0.00778 0.01903 -0.00939 158 21 H 1S -0.00329 -0.00317 0.00274 -0.00439 0.00948 159 2S 0.00823 -0.00070 0.00002 0.00042 -0.00926 160 22 O 1S 0.00043 -0.00016 -0.00089 0.00146 -0.00331 161 2S -0.00049 0.00112 0.00250 -0.00312 0.00766 162 2PX -0.00284 -0.01779 0.00533 -0.01801 0.01419 163 2PY -0.00249 0.00813 -0.00060 -0.00335 -0.00530 164 2PZ 0.00378 -0.01644 0.00338 -0.01452 0.02280 165 3S -0.00546 -0.00421 0.00123 -0.00708 0.01443 166 3PX -0.00432 -0.01866 0.00237 -0.01234 0.00779 167 3PY -0.00270 0.00613 -0.00003 -0.00388 0.00071 168 3PZ 0.00324 -0.01135 0.00165 -0.00911 0.01487 169 4XX 0.00057 0.00084 0.00033 -0.00067 0.00070 170 4YY -0.00003 0.00043 0.00018 -0.00021 0.00039 171 4ZZ 0.00006 -0.00026 -0.00011 0.00095 -0.00094 172 4XY -0.00027 -0.00062 0.00017 -0.00077 0.00033 173 4XZ 0.00007 -0.00028 -0.00019 0.00012 -0.00131 174 4YZ 0.00000 -0.00050 0.00019 -0.00072 0.00138 175 23 O 1S 0.00103 -0.00377 0.00053 -0.00106 -0.00043 176 2S -0.00343 0.00516 -0.00049 0.00167 0.00009 177 2PX -0.00280 0.02589 -0.00320 0.00557 0.00151 178 2PY -0.00221 0.03113 0.00001 0.00025 -0.00399 179 2PZ -0.01266 0.05330 -0.00303 0.00628 -0.00775 180 3S 0.00103 0.01851 -0.00551 0.00937 0.00566 181 3PX 0.00188 0.02521 -0.00342 0.00706 0.00285 182 3PY -0.00067 0.02181 0.00101 -0.00042 -0.00460 183 3PZ -0.00835 0.03920 -0.00317 0.00532 -0.00718 184 4XX -0.00096 -0.00059 0.00039 -0.00010 -0.00077 185 4YY -0.00076 -0.00272 0.00026 -0.00023 0.00004 186 4ZZ 0.00027 0.00057 0.00036 -0.00015 -0.00020 187 4XY -0.00007 -0.00063 0.00008 -0.00013 -0.00018 188 4XZ 0.00075 0.00107 0.00001 0.00003 -0.00023 189 4YZ 0.00080 -0.00166 0.00017 -0.00012 -0.00002 91 92 93 94 95 91 2PY 0.38291 92 2PZ -0.00801 0.38425 93 3S 0.00281 -0.03077 0.30986 94 3PX 0.00119 -0.00048 -0.00640 0.08762 95 3PY 0.17407 -0.00453 0.00145 0.00020 0.08595 96 3PZ -0.00580 0.18409 -0.01828 -0.00320 -0.00563 97 4XX -0.01097 0.01530 0.00049 -0.00152 -0.00464 98 4YY 0.01585 -0.00029 -0.00476 0.00009 0.00631 99 4ZZ -0.00872 -0.01050 -0.00207 0.00140 -0.00346 100 4XY -0.00030 -0.00018 0.00052 -0.00694 -0.00001 101 4XZ -0.00015 0.00278 0.00084 0.00862 -0.00048 102 4YZ 0.00116 -0.01101 -0.00288 0.00000 0.00097 103 13 H 1S -0.08905 0.13726 0.08501 0.09506 -0.04344 104 2S -0.07537 0.12322 0.00800 0.08583 -0.03549 105 14 H 1S -0.09066 0.10898 0.09095 -0.10499 -0.04034 106 2S -0.07458 0.09763 0.00713 -0.08841 -0.02802 107 15 C 1S 0.00049 0.00164 0.00230 -0.00219 -0.00099 108 2S -0.00113 -0.00368 0.00039 0.00373 0.00152 109 2PX -0.00264 -0.00526 0.00413 0.00242 -0.00097 110 2PY 0.00084 0.00576 -0.01255 0.00021 -0.00302 111 2PZ 0.00457 -0.00622 -0.02456 0.01066 0.00616 112 3S -0.00369 -0.00970 0.00241 0.00770 -0.00075 113 3PX 0.00216 -0.00263 0.00715 -0.00276 0.00131 114 3PY 0.00153 0.00503 -0.00692 0.00031 -0.00137 115 3PZ 0.00429 -0.00660 -0.00694 0.00831 0.00533 116 4XX 0.00067 0.00050 0.00164 -0.00066 0.00061 117 4YY 0.00004 -0.00026 -0.00028 -0.00012 0.00020 118 4ZZ -0.00028 -0.00044 -0.00145 0.00042 -0.00067 119 4XY -0.00014 -0.00031 -0.00025 0.00018 -0.00120 120 4XZ 0.00007 -0.00009 -0.00083 -0.00013 0.00029 121 4YZ -0.00013 -0.00017 0.00089 -0.00066 -0.00108 122 16 C 1S 0.00219 -0.00810 0.01234 0.00058 -0.00018 123 2S -0.00494 0.01198 -0.02549 0.00238 -0.00160 124 2PX -0.01193 0.01177 -0.03540 -0.00074 -0.00773 125 2PY -0.00717 -0.01268 0.02378 -0.00033 -0.00420 126 2PZ -0.00943 0.01093 -0.02123 0.00406 -0.00864 127 3S -0.00693 0.07298 -0.06691 -0.00298 -0.00407 128 3PX -0.01399 0.00227 -0.00811 -0.00462 -0.00878 129 3PY -0.00268 -0.01717 0.01627 -0.00536 0.00237 130 3PZ 0.00079 0.02356 -0.01627 -0.00179 -0.00084 131 4XX -0.00119 -0.00061 0.00095 0.00046 -0.00077 132 4YY 0.00176 0.00112 0.00022 0.00000 0.00176 133 4ZZ -0.00047 -0.00083 0.00127 -0.00055 -0.00077 134 4XY 0.00056 -0.00043 0.00073 -0.00006 0.00053 135 4XZ -0.00102 0.00099 -0.00297 -0.00006 -0.00056 136 4YZ -0.00073 -0.00081 0.00126 0.00020 -0.00042 137 17 C 1S -0.00058 -0.00721 0.00436 -0.00595 -0.00026 138 2S 0.00308 0.02503 -0.01048 0.00662 0.00467 139 2PX 0.00085 0.03326 -0.02644 0.00754 0.00436 140 2PY 0.00495 -0.00082 -0.01530 -0.00749 0.00599 141 2PZ 0.00662 0.03195 -0.04190 -0.00426 0.01149 142 3S -0.00499 0.00415 0.00736 0.01793 0.00957 143 3PX -0.00566 0.03557 -0.00943 0.01166 0.00180 144 3PY 0.00213 -0.02478 0.01177 -0.01096 0.00502 145 3PZ 0.00300 0.00000 -0.01207 0.00277 0.00625 146 4XX 0.00018 0.00336 -0.00153 -0.00076 -0.00070 147 4YY 0.00134 0.00290 -0.00374 0.00054 0.00057 148 4ZZ -0.00188 -0.00925 0.00568 -0.00013 -0.00028 149 4XY -0.00099 -0.00219 -0.00038 0.00024 -0.00054 150 4XZ -0.00163 -0.00530 0.00066 -0.00006 -0.00126 151 4YZ 0.00003 -0.00080 0.00186 0.00005 -0.00045 152 18 H 1S 0.00147 0.00316 0.00510 -0.00276 0.00181 153 2S 0.00524 0.00295 0.00887 -0.00559 0.00458 154 19 H 1S 0.00087 -0.00035 0.00539 -0.00256 0.00101 155 2S 0.00207 -0.00011 0.01110 -0.00268 -0.00120 156 20 H 1S -0.00889 -0.03137 0.03335 0.00590 -0.00642 157 2S -0.01176 -0.06154 0.04291 0.00156 -0.00691 158 21 H 1S -0.00108 -0.00232 -0.01587 0.00486 0.00076 159 2S -0.00045 0.00569 -0.01634 -0.00313 -0.00233 160 22 O 1S -0.00156 -0.00351 0.00995 -0.00252 -0.00125 161 2S 0.00460 0.00429 -0.02049 0.00607 0.00267 162 2PX 0.00640 0.01696 -0.00193 0.00328 0.01938 163 2PY -0.00527 0.00509 0.03612 -0.01561 -0.00616 164 2PZ 0.00646 -0.00477 0.00079 0.01452 0.03456 165 3S 0.00366 0.03099 -0.03729 0.01032 0.00144 166 3PX 0.00288 0.01675 0.00157 0.00187 0.01325 167 3PY -0.00370 0.01032 0.02145 -0.00882 -0.00487 168 3PZ 0.00552 -0.00582 0.00168 0.01006 0.02463 169 4XX 0.00066 0.00009 -0.00060 0.00030 0.00077 170 4YY 0.00043 -0.00060 0.00190 -0.00051 -0.00014 171 4ZZ -0.00011 -0.00297 0.00104 -0.00011 -0.00011 172 4XY 0.00055 0.00121 0.00007 -0.00024 0.00092 173 4XZ -0.00022 -0.00001 0.00019 -0.00073 0.00037 174 4YZ 0.00038 -0.00030 -0.00016 0.00077 0.00137 175 23 O 1S 0.00004 0.00151 -0.00282 0.00075 -0.00058 176 2S 0.00152 -0.00172 0.00743 -0.00272 0.00239 177 2PX -0.00224 -0.00767 0.02638 0.00028 -0.00868 178 2PY 0.00513 0.00454 -0.00476 -0.01000 0.00483 179 2PZ 0.00068 0.00131 0.00500 -0.01015 -0.01016 180 3S -0.00633 -0.01969 0.01694 -0.00202 -0.00067 181 3PX -0.00407 -0.01173 0.02246 0.00005 -0.00895 182 3PY 0.00452 0.00595 -0.00486 -0.00802 0.00296 183 3PZ 0.00219 0.00063 0.00629 -0.00781 -0.00594 184 4XX 0.00028 0.00052 -0.00034 -0.00015 0.00009 185 4YY 0.00061 0.00050 0.00036 0.00036 0.00033 186 4ZZ 0.00068 0.00034 -0.00069 -0.00012 0.00029 187 4XY -0.00013 0.00027 -0.00042 -0.00015 0.00026 188 4XZ -0.00022 0.00000 -0.00002 -0.00011 -0.00037 189 4YZ -0.00009 0.00014 -0.00005 0.00020 0.00026 96 97 98 99 100 96 3PZ 0.09998 97 4XX 0.00716 0.00113 98 4YY -0.00053 -0.00041 0.00126 99 4ZZ -0.00430 -0.00005 -0.00032 0.00093 100 4XY 0.00002 0.00012 -0.00002 -0.00010 0.00089 101 4XZ 0.00123 -0.00009 0.00002 0.00008 -0.00069 102 4YZ -0.00556 -0.00051 0.00023 0.00033 0.00001 103 13 H 1S 0.06573 0.00653 -0.00534 -0.00094 -0.00814 104 2S 0.05775 0.00544 -0.00383 -0.00010 -0.00784 105 14 H 1S 0.05528 0.00920 -0.00555 -0.00366 0.00888 106 2S 0.04188 0.00806 -0.00390 -0.00289 0.00831 107 15 C 1S 0.00104 -0.00017 0.00002 -0.00012 0.00016 108 2S -0.00478 -0.00006 -0.00040 0.00031 -0.00012 109 2PX -0.00614 0.00012 -0.00049 0.00035 -0.00022 110 2PY 0.00851 0.00031 -0.00019 -0.00019 0.00030 111 2PZ 0.00044 0.00033 0.00019 -0.00026 -0.00076 112 3S -0.00791 -0.00034 -0.00048 0.00054 -0.00011 113 3PX -0.00528 0.00002 -0.00014 -0.00013 0.00004 114 3PY 0.00902 0.00012 0.00003 -0.00012 -0.00025 115 3PZ -0.00796 -0.00007 0.00011 -0.00031 -0.00032 116 4XX -0.00108 0.00003 -0.00002 -0.00007 0.00004 117 4YY -0.00070 -0.00002 0.00003 -0.00001 0.00003 118 4ZZ 0.00192 -0.00001 0.00002 0.00008 -0.00007 119 4XY 0.00132 -0.00006 -0.00003 0.00006 0.00001 120 4XZ -0.00024 0.00002 0.00000 -0.00001 0.00001 121 4YZ 0.00226 -0.00005 -0.00002 0.00005 0.00001 122 16 C 1S -0.00429 -0.00041 -0.00006 0.00033 -0.00004 123 2S 0.00652 0.00088 0.00014 -0.00028 0.00029 124 2PX 0.01053 0.00104 -0.00016 0.00013 0.00068 125 2PY -0.01186 -0.00031 -0.00201 0.00156 0.00133 126 2PZ 0.00323 0.00079 -0.00052 0.00032 0.00051 127 3S 0.03739 0.00335 0.00111 -0.00229 0.00155 128 3PX 0.00178 0.00055 -0.00046 0.00020 0.00118 129 3PY -0.00905 -0.00030 -0.00167 0.00146 0.00134 130 3PZ 0.01078 0.00105 -0.00018 -0.00033 0.00072 131 4XX -0.00142 -0.00002 -0.00002 0.00008 -0.00002 132 4YY 0.00121 0.00003 0.00001 -0.00003 -0.00003 133 4ZZ -0.00028 -0.00003 -0.00003 -0.00005 0.00003 134 4XY -0.00063 0.00001 0.00006 -0.00011 0.00000 135 4XZ 0.00103 0.00008 0.00006 -0.00003 -0.00001 136 4YZ -0.00108 0.00000 0.00004 -0.00008 0.00002 137 17 C 1S -0.00567 -0.00054 0.00022 -0.00116 0.00001 138 2S 0.01487 0.00087 -0.00099 0.00137 -0.00033 139 2PX 0.02653 0.00025 -0.00188 0.00400 0.00015 140 2PY 0.01005 0.00026 0.00151 -0.00168 -0.00069 141 2PZ 0.04059 0.00047 -0.00192 0.00339 -0.00006 142 3S -0.00212 0.00047 -0.00242 0.00229 -0.00157 143 3PX 0.01085 0.00123 -0.00086 0.00066 -0.00086 144 3PY -0.00787 -0.00069 0.00023 0.00000 0.00044 145 3PZ 0.00495 -0.00030 -0.00103 0.00163 -0.00049 146 4XX 0.00521 0.00008 -0.00011 0.00018 0.00000 147 4YY 0.00124 0.00006 0.00030 -0.00026 -0.00005 148 4ZZ -0.00784 -0.00023 -0.00009 0.00008 0.00007 149 4XY -0.00125 0.00003 -0.00009 -0.00004 0.00002 150 4XZ -0.00037 -0.00024 -0.00015 0.00045 0.00003 151 4YZ -0.00104 0.00001 -0.00004 -0.00005 0.00003 152 18 H 1S -0.00237 -0.00002 0.00002 -0.00028 0.00025 153 2S -0.00684 0.00006 0.00012 -0.00072 0.00030 154 19 H 1S 0.00227 -0.00009 -0.00029 0.00013 0.00016 155 2S 0.00322 -0.00031 -0.00029 0.00014 -0.00013 156 20 H 1S -0.03737 -0.00053 -0.00005 -0.00062 0.00023 157 2S -0.05546 -0.00153 -0.00012 -0.00025 0.00054 158 21 H 1S 0.00532 0.00033 -0.00010 0.00017 -0.00054 159 2S 0.01841 0.00046 0.00017 0.00023 -0.00043 160 22 O 1S -0.00260 -0.00024 -0.00010 0.00032 0.00011 161 2S 0.00532 0.00042 0.00020 -0.00062 -0.00024 162 2PX -0.02424 0.00178 -0.00045 -0.00173 -0.00035 163 2PY 0.01244 0.00001 -0.00057 0.00025 0.00010 164 2PZ -0.07093 0.00075 0.00013 -0.00111 -0.00052 165 3S 0.01962 0.00145 0.00078 -0.00161 -0.00046 166 3PX -0.01847 0.00145 -0.00014 -0.00150 -0.00014 167 3PY 0.01267 0.00022 -0.00036 0.00005 -0.00002 168 3PZ -0.05218 0.00050 0.00024 -0.00109 -0.00038 169 4XX -0.00043 -0.00001 -0.00006 0.00008 0.00000 170 4YY 0.00045 -0.00007 0.00000 0.00004 -0.00003 171 4ZZ -0.00190 -0.00009 0.00000 0.00002 0.00002 172 4XY -0.00022 0.00009 0.00000 -0.00010 -0.00003 173 4XZ -0.00056 0.00001 -0.00003 0.00003 0.00005 174 4YZ -0.00268 0.00003 -0.00003 -0.00001 -0.00002 175 23 O 1S 0.00209 0.00013 -0.00006 -0.00008 -0.00015 176 2S -0.00485 -0.00043 0.00000 0.00008 0.00040 177 2PX -0.00472 -0.00040 -0.00124 0.00054 0.00056 178 2PY 0.01504 0.00008 0.00068 -0.00075 0.00016 179 2PZ 0.01402 0.00008 -0.00088 -0.00066 0.00125 180 3S -0.01632 -0.00102 0.00020 0.00030 0.00032 181 3PX -0.00429 -0.00058 -0.00090 0.00056 0.00027 182 3PY 0.01321 0.00011 0.00056 -0.00065 0.00003 183 3PZ 0.00935 -0.00002 -0.00056 -0.00050 0.00093 184 4XX 0.00015 0.00003 -0.00005 0.00000 0.00008 185 4YY -0.00035 0.00001 -0.00003 0.00002 0.00001 186 4ZZ 0.00082 0.00000 0.00000 0.00000 -0.00002 187 4XY 0.00018 0.00001 0.00000 0.00001 0.00001 188 4XZ 0.00013 0.00001 -0.00001 -0.00001 -0.00002 189 4YZ -0.00020 0.00000 0.00006 0.00000 -0.00006 101 102 103 104 105 101 4XZ 0.00132 102 4YZ -0.00011 0.00084 103 13 H 1S 0.01188 -0.00593 0.21436 104 2S 0.01115 -0.00488 0.17097 0.15412 105 14 H 1S -0.01034 -0.00477 -0.02492 -0.04794 0.21376 106 2S -0.01046 -0.00364 -0.04818 -0.05034 0.16695 107 15 C 1S -0.00041 0.00004 -0.00163 -0.00215 0.00232 108 2S 0.00086 -0.00001 0.00392 0.00597 -0.00615 109 2PX 0.00078 0.00001 0.00292 0.00605 -0.00386 110 2PY -0.00074 -0.00038 -0.00113 -0.00309 0.00439 111 2PZ 0.00081 0.00023 0.00499 0.00659 -0.00980 112 3S 0.00130 -0.00006 0.00604 0.00726 -0.01084 113 3PX -0.00013 -0.00001 -0.00275 -0.00153 0.00305 114 3PY -0.00003 -0.00028 0.00227 0.00166 -0.00170 115 3PZ 0.00060 0.00024 0.00368 0.00371 -0.01098 116 4XX -0.00005 0.00001 -0.00051 -0.00060 0.00048 117 4YY -0.00002 0.00001 -0.00025 0.00000 0.00008 118 4ZZ 0.00004 -0.00003 0.00029 0.00018 -0.00029 119 4XY 0.00001 0.00001 0.00012 -0.00044 -0.00021 120 4XZ -0.00004 0.00000 -0.00029 -0.00012 0.00041 121 4YZ 0.00004 0.00000 0.00004 -0.00054 -0.00009 122 16 C 1S 0.00012 0.00001 -0.00001 -0.00134 -0.00183 123 2S -0.00052 0.00061 -0.00141 -0.00066 0.00364 124 2PX -0.00031 0.00055 -0.00126 0.00164 0.00626 125 2PY -0.00018 -0.00020 -0.00206 -0.00096 0.00377 126 2PZ -0.00004 0.00068 -0.00073 -0.00186 0.00451 127 3S -0.00097 -0.00090 0.00463 0.00984 0.02462 128 3PX -0.00035 0.00093 -0.00405 -0.00577 0.00839 129 3PY -0.00061 0.00049 -0.00965 -0.00832 0.00498 130 3PZ -0.00007 -0.00066 0.00027 0.00214 0.00826 131 4XX 0.00003 0.00009 0.00035 0.00024 -0.00018 132 4YY 0.00004 0.00007 0.00016 0.00007 -0.00032 133 4ZZ -0.00007 -0.00024 -0.00003 0.00005 0.00072 134 4XY -0.00016 0.00015 -0.00094 -0.00144 0.00023 135 4XZ -0.00005 -0.00019 0.00014 0.00071 0.00082 136 4YZ -0.00018 0.00011 -0.00067 -0.00152 0.00045 137 17 C 1S -0.00155 0.00004 -0.00684 -0.00838 0.00431 138 2S 0.00371 -0.00067 0.01715 0.02495 -0.00891 139 2PX 0.00560 -0.00161 0.02629 0.04278 -0.00991 140 2PY -0.00224 0.00057 -0.01051 -0.01622 0.00530 141 2PZ 0.00687 -0.00108 0.02303 0.04475 -0.01570 142 3S 0.00461 0.00119 0.02598 0.03351 -0.02696 143 3PX 0.00334 -0.00150 0.02822 0.03478 -0.00815 144 3PY -0.00176 0.00113 -0.01850 -0.02257 0.00498 145 3PZ 0.00325 0.00044 0.00972 0.01941 -0.01589 146 4XX -0.00008 -0.00019 0.00084 0.00041 0.00075 147 4YY -0.00006 0.00012 0.00008 0.00006 -0.00022 148 4ZZ -0.00019 0.00024 -0.00263 -0.00284 -0.00008 149 4XY -0.00019 -0.00006 -0.00073 -0.00113 0.00038 150 4XZ 0.00014 0.00014 -0.00066 -0.00050 -0.00084 151 4YZ -0.00021 -0.00006 -0.00075 -0.00138 0.00075 152 18 H 1S -0.00038 0.00002 -0.00204 -0.00333 0.00241 153 2S -0.00086 0.00011 -0.00567 -0.00700 0.00554 154 19 H 1S 0.00020 -0.00107 0.00220 0.00501 0.00044 155 2S 0.00096 -0.00208 0.00647 0.00954 -0.00208 156 20 H 1S -0.00235 0.00087 -0.01084 -0.01867 0.00312 157 2S -0.00294 0.00167 -0.02248 -0.03072 0.00169 158 21 H 1S 0.00056 0.00000 0.00352 0.00525 -0.00328 159 2S -0.00026 -0.00019 -0.00106 0.00007 0.00823 160 22 O 1S 0.00004 0.00014 -0.00142 -0.00134 0.00103 161 2S 0.00002 -0.00015 0.00192 0.00159 -0.00343 162 2PX 0.00025 -0.00038 0.00504 0.01228 -0.00280 163 2PY 0.00058 -0.00039 0.00124 0.00012 0.00221 164 2PZ 0.00133 0.00079 0.00448 0.02221 -0.01266 165 3S -0.00033 -0.00153 0.01187 0.00867 0.00103 166 3PX -0.00018 -0.00067 0.00410 0.00835 0.00188 167 3PY 0.00062 -0.00052 0.00491 0.00376 0.00067 168 3PZ 0.00040 0.00073 0.00074 0.01207 -0.00835 169 4XX 0.00023 0.00001 0.00048 0.00132 -0.00096 170 4YY 0.00004 0.00005 -0.00012 -0.00018 -0.00076 171 4ZZ -0.00017 0.00010 -0.00138 -0.00159 0.00027 172 4XY 0.00001 -0.00003 0.00018 0.00040 0.00007 173 4XZ 0.00001 0.00000 -0.00040 0.00006 0.00075 174 4YZ 0.00011 0.00001 0.00042 0.00126 -0.00080 175 23 O 1S 0.00004 -0.00019 0.00030 0.00038 0.00043 176 2S -0.00009 0.00023 -0.00076 0.00004 -0.00049 177 2PX 0.00056 0.00079 0.00029 -0.00766 -0.00284 178 2PY -0.00031 -0.00002 -0.00247 -0.00237 0.00249 179 2PZ -0.00040 0.00035 -0.00409 -0.01191 0.00378 180 3S -0.00004 0.00155 -0.00191 -0.00501 -0.00546 181 3PX 0.00048 0.00083 0.00042 -0.00672 -0.00432 182 3PY -0.00019 -0.00026 -0.00155 -0.00086 0.00270 183 3PZ -0.00041 0.00022 -0.00383 -0.00943 0.00324 184 4XX -0.00005 -0.00002 -0.00038 -0.00037 0.00057 185 4YY 0.00003 -0.00004 0.00009 0.00026 -0.00003 186 4ZZ 0.00003 -0.00011 0.00012 0.00049 0.00006 187 4XY -0.00002 -0.00006 0.00007 0.00041 0.00027 188 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00007 189 4YZ -0.00002 0.00000 0.00003 0.00013 0.00000 106 107 108 109 110 106 2S 0.15913 107 15 C 1S 0.00146 2.05011 108 2S -0.00489 -0.06560 0.34381 109 2PX -0.00470 0.01502 -0.02870 0.41776 110 2PY 0.00614 0.00000 0.00000 0.00000 0.29228 111 2PZ -0.00127 -0.01411 0.02305 0.04323 0.00000 112 3S -0.00925 -0.15357 0.26358 -0.03892 0.00000 113 3PX 0.00217 0.00654 -0.01717 0.15646 0.00000 114 3PY -0.00521 0.00000 0.00000 0.00000 0.07693 115 3PZ -0.00186 -0.01288 0.02466 0.00211 0.00000 116 4XX 0.00076 -0.01769 0.00037 -0.02130 0.00000 117 4YY 0.00093 -0.01290 -0.01081 0.01654 0.00000 118 4ZZ -0.00156 -0.01762 -0.00017 0.00712 0.00000 119 4XY -0.00155 0.00000 0.00000 0.00000 0.02126 120 4XZ 0.00100 -0.00146 0.00316 -0.01534 0.00000 121 4YZ -0.00303 0.00000 0.00000 0.00000 -0.01871 122 16 C 1S -0.00618 -0.00285 0.00474 0.01087 0.00091 123 2S 0.01293 0.00503 -0.01279 -0.02726 -0.00297 124 2PX 0.01329 -0.00710 0.01728 0.03221 0.04194 125 2PY -0.00020 -0.01093 0.03300 0.02128 -0.02253 126 2PZ 0.01229 0.00478 -0.01071 -0.02157 -0.03412 127 3S 0.04280 0.00691 -0.00867 -0.04404 0.02089 128 3PX 0.00815 -0.00414 0.00604 0.01675 0.03964 129 3PY 0.00159 -0.00805 0.01908 0.00709 -0.02941 130 3PZ 0.01308 0.00211 -0.00006 -0.01195 -0.01699 131 4XX 0.00015 0.00017 -0.00007 0.00311 -0.00251 132 4YY -0.00053 0.00092 -0.00266 -0.00374 -0.00181 133 4ZZ 0.00015 -0.00124 0.00265 0.00300 0.00469 134 4XY 0.00050 -0.00185 0.00430 0.00534 0.00818 135 4XZ 0.00168 -0.00036 0.00044 -0.00158 0.00071 136 4YZ 0.00088 0.00091 -0.00217 -0.00304 -0.00455 137 17 C 1S 0.00449 -0.00285 0.00474 0.01087 -0.00091 138 2S -0.01102 0.00503 -0.01279 -0.02726 0.00297 139 2PX -0.01096 -0.00710 0.01728 0.03221 -0.04194 140 2PY 0.00701 0.01093 -0.03300 -0.02128 -0.02253 141 2PZ -0.03082 0.00478 -0.01071 -0.02157 0.03412 142 3S -0.02814 0.00691 -0.00867 -0.04404 -0.02089 143 3PX -0.00117 -0.00414 0.00604 0.01675 -0.03964 144 3PY 0.00134 0.00805 -0.01908 -0.00709 -0.02941 145 3PZ -0.02000 0.00211 -0.00006 -0.01195 0.01699 146 4XX -0.00173 0.00017 -0.00007 0.00311 0.00251 147 4YY 0.00112 0.00092 -0.00266 -0.00374 0.00181 148 4ZZ 0.00128 -0.00124 0.00265 0.00300 -0.00469 149 4XY 0.00132 0.00185 -0.00430 -0.00534 0.00818 150 4XZ -0.00267 -0.00036 0.00044 -0.00158 -0.00071 151 4YZ 0.00090 -0.00091 0.00217 0.00304 -0.00455 152 18 H 1S 0.00384 -0.06048 0.12703 -0.26421 0.00000 153 2S 0.00907 -0.01487 0.04168 -0.21208 0.00000 154 19 H 1S -0.00364 -0.00577 0.01513 0.01461 0.02673 155 2S -0.01009 -0.00704 0.01827 0.02301 0.03060 156 20 H 1S 0.01386 -0.00577 0.01513 0.01461 -0.02673 157 2S 0.01331 -0.00704 0.01827 0.02301 -0.03060 158 21 H 1S -0.00317 -0.06051 0.12402 0.05616 0.00000 159 2S -0.00070 -0.01042 0.03225 0.06330 0.00000 160 22 O 1S -0.00377 0.00294 -0.00083 -0.01605 0.02707 161 2S 0.00516 -0.00591 0.00089 0.03991 -0.06416 162 2PX 0.02589 0.02338 -0.04661 -0.05518 0.12397 163 2PY -0.03113 -0.05821 0.12758 0.14943 -0.21675 164 2PZ 0.05330 -0.02418 0.04869 0.05236 -0.13681 165 3S 0.01851 0.02490 -0.05989 0.02310 -0.03283 166 3PX 0.02521 0.00585 -0.01351 -0.03495 0.04885 167 3PY -0.02181 -0.03374 0.07446 0.08672 -0.13374 168 3PZ 0.03920 -0.00803 0.01726 0.01625 -0.07054 169 4XX -0.00059 -0.00015 -0.00050 -0.00970 0.00257 170 4YY -0.00272 -0.00688 0.01264 0.01103 -0.00923 171 4ZZ 0.00057 -0.00023 0.00030 0.00099 0.00004 172 4XY 0.00063 0.00292 -0.00543 0.00365 0.00173 173 4XZ 0.00107 0.00129 -0.00184 0.00224 0.00117 174 4YZ 0.00166 -0.00377 0.00692 0.00527 -0.00608 175 23 O 1S -0.00016 0.00294 -0.00083 -0.01605 -0.02707 176 2S 0.00112 -0.00591 0.00089 0.03991 0.06416 177 2PX -0.01779 0.02338 -0.04661 -0.05518 -0.12397 178 2PY -0.00813 0.05821 -0.12758 -0.14943 -0.21675 179 2PZ -0.01644 -0.02418 0.04869 0.05236 0.13681 180 3S -0.00421 0.02490 -0.05989 0.02310 0.03283 181 3PX -0.01866 0.00585 -0.01351 -0.03495 -0.04885 182 3PY -0.00613 0.03374 -0.07446 -0.08672 -0.13374 183 3PZ -0.01135 -0.00803 0.01726 0.01625 0.07054 184 4XX 0.00084 -0.00015 -0.00050 -0.00970 -0.00257 185 4YY 0.00043 -0.00688 0.01264 0.01103 0.00923 186 4ZZ -0.00026 -0.00023 0.00030 0.00099 -0.00004 187 4XY 0.00062 -0.00292 0.00543 -0.00365 0.00173 188 4XZ -0.00028 0.00129 -0.00184 0.00224 -0.00117 189 4YZ 0.00050 0.00377 -0.00692 -0.00527 -0.00608 111 112 113 114 115 111 2PZ 0.42093 112 3S 0.05073 0.23607 113 3PX 0.01203 -0.01098 0.06442 114 3PY 0.00000 0.00000 0.00000 0.03167 115 3PZ 0.13484 0.02567 0.00181 0.00000 0.06025 116 4XX -0.01180 0.00220 -0.00634 0.00000 -0.00011 117 4YY -0.01517 -0.01234 0.00591 0.00000 -0.00387 118 4ZZ 0.02440 0.00262 0.00087 0.00000 0.00289 119 4XY 0.00000 0.00000 0.00000 0.00454 0.00000 120 4XZ 0.00901 0.00497 -0.00515 0.00000 0.00393 121 4YZ 0.00000 0.00000 0.00000 -0.00226 0.00000 122 16 C 1S -0.00662 0.00912 0.00877 0.00111 -0.00503 123 2S 0.01575 -0.01046 -0.01512 -0.00268 0.00921 124 2PX -0.02365 0.02672 0.01342 0.03486 -0.02091 125 2PY -0.02160 0.05099 0.01989 0.00021 -0.01884 126 2PZ 0.00567 -0.02189 -0.01580 -0.03201 -0.00078 127 3S 0.02629 0.00025 -0.01857 0.00724 0.01386 128 3PX -0.02191 0.00519 0.00882 0.01765 -0.00116 129 3PY -0.00587 0.02626 0.00677 -0.00107 -0.00843 130 3PZ -0.00330 -0.00165 -0.00518 -0.00961 0.00054 131 4XX -0.00104 -0.00241 -0.00020 -0.00416 -0.00255 132 4YY 0.00294 -0.00271 -0.00189 0.00069 0.00147 133 4ZZ -0.00264 0.00377 0.00278 0.00305 0.00095 134 4XY -0.00532 0.00415 0.00250 0.00302 -0.00197 135 4XZ 0.00160 0.00211 -0.00098 0.00166 -0.00217 136 4YZ 0.00174 -0.00226 -0.00124 -0.00236 0.00121 137 17 C 1S -0.00662 0.00912 0.00877 -0.00111 -0.00503 138 2S 0.01575 -0.01046 -0.01512 0.00268 0.00921 139 2PX -0.02365 0.02672 0.01342 -0.03486 -0.02091 140 2PY 0.02160 -0.05099 -0.01989 0.00021 0.01884 141 2PZ 0.00567 -0.02189 -0.01580 0.03201 -0.00078 142 3S 0.02629 0.00025 -0.01857 -0.00724 0.01386 143 3PX -0.02191 0.00519 0.00882 -0.01765 -0.00116 144 3PY 0.00587 -0.02626 -0.00677 -0.00107 0.00843 145 3PZ -0.00330 -0.00165 -0.00518 0.00961 0.00054 146 4XX -0.00104 -0.00241 -0.00020 0.00416 -0.00255 147 4YY 0.00294 -0.00271 -0.00189 -0.00069 0.00147 148 4ZZ -0.00264 0.00377 0.00278 -0.00305 0.00095 149 4XY 0.00532 -0.00415 -0.00250 0.00302 0.00197 150 4XZ 0.00160 0.00211 -0.00098 -0.00166 -0.00217 151 4YZ -0.00174 0.00226 0.00124 -0.00236 -0.00121 152 18 H 1S -0.08662 0.10631 -0.09574 0.00000 -0.00550 153 2S -0.08346 0.03641 -0.07093 0.00000 0.00132 154 19 H 1S -0.01267 0.02641 0.01345 0.02406 0.00038 155 2S -0.02592 0.02671 0.01879 0.02609 0.00072 156 20 H 1S -0.01267 0.02641 0.01345 -0.02406 0.00038 157 2S -0.02592 0.02671 0.01879 -0.02609 0.00072 158 21 H 1S 0.26901 0.11402 0.01168 0.00000 0.07749 159 2S 0.23038 0.03358 0.00829 0.00000 0.04133 160 22 O 1S 0.01358 0.02955 0.00430 0.00237 -0.00271 161 2S -0.03254 -0.07436 -0.00924 -0.00176 0.00577 162 2PX 0.05114 -0.02490 -0.00516 0.05004 0.05306 163 2PY -0.13725 0.09683 0.05809 -0.01689 -0.05231 164 2PZ -0.05217 0.04025 0.04457 -0.07312 0.04590 165 3S -0.02247 -0.13987 -0.01959 0.00691 0.01765 166 3PX 0.01368 -0.00239 -0.00113 0.02054 0.03134 167 3PY -0.08363 0.05697 0.03411 -0.00604 -0.03146 168 3PZ -0.04429 0.01417 0.02392 -0.04298 0.03098 169 4XX 0.00008 0.00062 -0.00319 0.00092 0.00098 170 4YY -0.01007 0.00992 0.00416 -0.00071 -0.00408 171 4ZZ 0.00753 0.00229 0.00069 -0.00107 0.00145 172 4XY 0.00317 -0.00413 0.00185 0.00177 0.00216 173 4XZ -0.00235 -0.00060 0.00162 -0.00022 -0.00050 174 4YZ 0.00187 0.00549 0.00278 -0.00275 0.00308 175 23 O 1S 0.01358 0.02955 0.00430 -0.00237 -0.00271 176 2S -0.03254 -0.07436 -0.00924 0.00176 0.00577 177 2PX 0.05114 -0.02490 -0.00516 -0.05004 0.05306 178 2PY 0.13725 -0.09683 -0.05809 -0.01689 0.05231 179 2PZ -0.05217 0.04025 0.04457 0.07312 0.04590 180 3S -0.02247 -0.13987 -0.01959 -0.00691 0.01765 181 3PX 0.01368 -0.00239 -0.00113 -0.02054 0.03134 182 3PY 0.08363 -0.05697 -0.03411 -0.00604 0.03146 183 3PZ -0.04429 0.01417 0.02392 0.04298 0.03098 184 4XX 0.00008 0.00062 -0.00319 -0.00092 0.00098 185 4YY -0.01007 0.00992 0.00416 0.00071 -0.00408 186 4ZZ 0.00753 0.00229 0.00069 0.00107 0.00145 187 4XY -0.00317 0.00413 -0.00185 0.00177 -0.00216 188 4XZ -0.00235 -0.00060 0.00162 0.00022 -0.00050 189 4YZ -0.00187 -0.00549 -0.00278 -0.00275 -0.00308 116 117 118 119 120 116 4XX 0.00297 117 4YY -0.00106 0.00349 118 4ZZ -0.00154 -0.00148 0.00343 119 4XY 0.00000 0.00000 0.00000 0.00247 120 4XZ 0.00046 -0.00066 -0.00011 0.00000 0.00111 121 4YZ 0.00000 0.00000 0.00000 -0.00087 0.00000 122 16 C 1S -0.00175 0.00160 -0.00058 -0.00073 -0.00024 123 2S 0.00370 -0.00373 0.00107 0.00135 0.00021 124 2PX -0.00914 0.01047 -0.00306 -0.00360 0.00279 125 2PY 0.00089 -0.00446 0.00146 -0.00156 0.00042 126 2PZ 0.00564 -0.00533 0.00174 0.00146 -0.00140 127 3S 0.00382 -0.00344 -0.00035 0.00166 0.00236 128 3PX -0.00103 0.00579 -0.00514 0.00289 0.00086 129 3PY 0.00005 -0.00224 0.00120 -0.00288 0.00036 130 3PZ 0.00382 -0.00268 -0.00071 -0.00042 -0.00023 131 4XX -0.00029 -0.00051 0.00101 -0.00002 -0.00057 132 4YY -0.00010 0.00025 -0.00008 -0.00038 0.00024 133 4ZZ 0.00023 0.00048 -0.00091 0.00046 0.00020 134 4XY 0.00002 0.00000 -0.00017 0.00021 -0.00032 135 4XZ -0.00085 0.00008 0.00065 -0.00075 0.00026 136 4YZ 0.00014 0.00007 -0.00015 -0.00005 0.00016 137 17 C 1S -0.00175 0.00160 -0.00058 0.00073 -0.00024 138 2S 0.00370 -0.00373 0.00107 -0.00135 0.00021 139 2PX -0.00914 0.01047 -0.00306 0.00360 0.00279 140 2PY -0.00089 0.00446 -0.00146 -0.00156 -0.00042 141 2PZ 0.00564 -0.00533 0.00174 -0.00146 -0.00140 142 3S 0.00382 -0.00344 -0.00035 -0.00166 0.00236 143 3PX -0.00103 0.00579 -0.00514 -0.00289 0.00086 144 3PY -0.00005 0.00224 -0.00120 -0.00288 -0.00036 145 3PZ 0.00382 -0.00268 -0.00071 0.00042 -0.00023 146 4XX -0.00029 -0.00051 0.00101 0.00002 -0.00057 147 4YY -0.00010 0.00025 -0.00008 0.00038 0.00024 148 4ZZ 0.00023 0.00048 -0.00091 -0.00046 0.00020 149 4XY -0.00002 0.00000 0.00017 0.00021 0.00032 150 4XZ -0.00085 0.00008 0.00065 0.00075 0.00026 151 4YZ -0.00014 -0.00007 0.00015 -0.00005 -0.00016 152 18 H 1S 0.01869 -0.01176 -0.01077 0.00000 0.00881 153 2S 0.01880 -0.00694 -0.01362 0.00000 0.00698 154 19 H 1S -0.00025 0.00110 -0.00231 0.00088 0.00082 155 2S 0.00097 0.00230 -0.00472 0.00150 0.00040 156 20 H 1S -0.00025 0.00110 -0.00231 -0.00088 0.00082 157 2S 0.00097 0.00230 -0.00472 -0.00150 0.00040 158 21 H 1S -0.01128 -0.01313 0.02063 0.00000 0.00398 159 2S -0.01555 -0.01052 0.02505 0.00000 0.00104 160 22 O 1S 0.00255 -0.00598 0.00202 0.00381 0.00164 161 2S -0.00540 0.01429 -0.00375 -0.00904 -0.00412 162 2PX 0.02075 -0.01419 -0.00550 -0.00573 0.00109 163 2PY 0.00162 -0.00367 0.00010 -0.01946 -0.01189 164 2PZ 0.00857 0.01632 -0.02729 -0.01804 0.00391 165 3S -0.00814 0.02282 -0.00758 -0.00708 -0.00235 166 3PX 0.01380 -0.00782 -0.00587 -0.00660 0.00079 167 3PY 0.00183 -0.00310 0.00016 -0.01240 -0.00730 168 3PZ 0.00781 0.01079 -0.01984 -0.01155 0.00302 169 4XX 0.00096 -0.00066 -0.00032 -0.00006 0.00039 170 4YY 0.00001 -0.00033 0.00011 -0.00068 -0.00085 171 4ZZ -0.00045 -0.00031 0.00061 0.00017 0.00025 172 4XY 0.00064 -0.00050 0.00002 -0.00050 -0.00029 173 4XZ 0.00011 0.00026 -0.00042 0.00005 -0.00002 174 4YZ 0.00005 0.00055 -0.00079 -0.00075 0.00017 175 23 O 1S 0.00255 -0.00598 0.00202 -0.00381 0.00164 176 2S -0.00540 0.01429 -0.00375 0.00904 -0.00412 177 2PX 0.02075 -0.01419 -0.00550 0.00573 0.00109 178 2PY -0.00162 0.00367 -0.00010 -0.01946 0.01189 179 2PZ 0.00857 0.01632 -0.02729 0.01804 0.00391 180 3S -0.00814 0.02282 -0.00758 0.00708 -0.00235 181 3PX 0.01380 -0.00782 -0.00587 0.00660 0.00079 182 3PY -0.00183 0.00310 -0.00016 -0.01240 0.00730 183 3PZ 0.00781 0.01079 -0.01984 0.01155 0.00302 184 4XX 0.00096 -0.00066 -0.00032 0.00006 0.00039 185 4YY 0.00001 -0.00033 0.00011 0.00068 -0.00085 186 4ZZ -0.00045 -0.00031 0.00061 -0.00017 0.00025 187 4XY -0.00064 0.00050 -0.00002 -0.00050 0.00029 188 4XZ 0.00011 0.00026 -0.00042 -0.00005 -0.00002 189 4YZ -0.00005 -0.00055 0.00079 -0.00075 -0.00017 121 122 123 124 125 121 4YZ 0.00271 122 16 C 1S -0.00002 2.05255 123 2S -0.00012 -0.05935 0.32979 124 2PX -0.00047 -0.01306 0.02723 0.33607 125 2PY 0.00268 0.00261 -0.00486 0.02935 0.40749 126 2PZ -0.00049 0.00972 -0.01328 0.04426 -0.02421 127 3S 0.00054 -0.19675 0.29133 0.05524 -0.03038 128 3PX 0.00003 -0.01693 0.03374 0.10610 0.01669 129 3PY 0.00268 0.01307 -0.01227 0.02786 0.16297 130 3PZ 0.00115 -0.00429 -0.01074 0.02425 -0.00896 131 4XX -0.00090 -0.01343 -0.00789 -0.00961 0.00838 132 4YY 0.00034 -0.01480 -0.00550 0.00243 -0.01809 133 4ZZ 0.00039 -0.01638 -0.00135 0.00074 0.01263 134 4XY -0.00043 -0.00040 0.00076 0.00917 -0.00065 135 4XZ -0.00027 -0.00063 0.00118 0.01876 0.00034 136 4YZ 0.00022 0.00220 -0.00452 -0.00012 -0.00243 137 17 C 1S 0.00002 0.01057 -0.02266 -0.00096 0.06300 138 2S 0.00012 -0.02266 0.03498 -0.00047 -0.13068 139 2PX 0.00047 -0.00096 -0.00047 0.02872 0.00001 140 2PY 0.00268 -0.06300 0.13068 -0.00001 -0.33493 141 2PZ 0.00049 -0.00312 0.00283 -0.00774 0.01096 142 3S -0.00054 0.01566 0.01330 0.00535 -0.13584 143 3PX -0.00003 0.00419 -0.01100 0.01490 -0.00531 144 3PY 0.00268 -0.00405 0.02662 -0.00175 -0.13334 145 3PZ -0.00115 -0.00065 0.01229 -0.00474 0.00863 146 4XX 0.00090 0.00283 -0.00674 -0.00032 0.01261 147 4YY -0.00034 -0.00747 0.01362 -0.00020 -0.01261 148 4ZZ -0.00039 0.00231 -0.00575 0.00011 0.00903 149 4XY -0.00043 -0.00035 0.00109 0.00750 0.00098 150 4XZ 0.00027 -0.00025 0.00061 0.00010 -0.00098 151 4YZ 0.00022 0.00066 -0.00080 0.00227 -0.00032 152 18 H 1S 0.00000 -0.00567 0.01320 -0.02687 0.00528 153 2S 0.00000 -0.00574 0.01335 -0.03983 -0.00441 154 19 H 1S 0.00172 -0.05820 0.11489 -0.01271 0.11341 155 2S 0.00244 -0.01373 0.03010 -0.02273 0.09724 156 20 H 1S -0.00172 0.01011 -0.02180 0.00914 0.03375 157 2S -0.00244 0.01199 -0.02113 0.00934 0.05584 158 21 H 1S 0.00000 -0.00126 0.00311 -0.00791 0.00283 159 2S 0.00000 -0.00074 0.00217 -0.00270 -0.00451 160 22 O 1S -0.00453 -0.00098 0.00467 -0.00666 0.00015 161 2S 0.01092 0.00414 -0.01151 0.01815 0.01048 162 2PX -0.01715 0.00560 -0.01418 -0.01421 0.04425 163 2PY 0.02051 0.02062 -0.04607 0.02862 0.06765 164 2PZ -0.01237 -0.00232 0.00442 0.00550 -0.03212 165 3S 0.00984 -0.00417 -0.00998 0.03077 -0.03119 166 3PX -0.01084 0.00383 -0.01257 -0.00982 0.03126 167 3PY 0.01347 0.01483 -0.03600 0.01924 0.05468 168 3PZ -0.01047 -0.00242 0.00432 0.00532 -0.02608 169 4XX -0.00032 0.00011 0.00009 -0.00056 0.00324 170 4YY 0.00094 0.00130 -0.00153 0.00105 0.00338 171 4ZZ -0.00026 0.00042 0.00019 0.00096 0.00308 172 4XY -0.00036 -0.00056 0.00096 -0.00133 -0.00575 173 4XZ -0.00042 -0.00012 0.00017 0.00031 0.00044 174 4YZ -0.00030 0.00050 -0.00127 0.00156 0.00346 175 23 O 1S 0.00453 0.00294 -0.00473 0.02953 -0.00470 176 2S -0.01092 -0.00598 0.00591 -0.06751 0.01801 177 2PX 0.01715 -0.05453 0.10913 -0.26253 0.09190 178 2PY 0.02051 0.02264 -0.04315 0.09715 -0.00935 179 2PZ 0.01237 0.02136 -0.04717 0.12147 -0.03133 180 3S -0.00984 0.02504 -0.03275 -0.05441 -0.03182 181 3PX 0.01084 -0.02316 0.05269 -0.15713 0.05553 182 3PY 0.01347 0.01618 -0.03257 0.07528 -0.01864 183 3PZ 0.01047 0.00785 -0.02003 0.05437 -0.01838 184 4XX 0.00032 -0.00567 0.00907 -0.00119 0.00735 185 4YY -0.00094 -0.00094 0.00003 -0.00388 -0.00032 186 4ZZ 0.00026 -0.00038 -0.00125 0.00185 0.00344 187 4XY -0.00036 0.00407 -0.00778 0.01247 0.00462 188 4XZ 0.00042 0.00356 -0.00577 0.00438 -0.00196 189 4YZ -0.00030 -0.00154 0.00298 -0.00547 -0.00324 126 127 128 129 130 126 2PZ 0.40475 127 3S -0.02446 0.34399 128 3PX 0.01217 0.04113 0.05535 129 3PY -0.00662 -0.03619 0.00796 0.08055 130 3PZ 0.15407 0.00321 0.00667 -0.00172 0.06757 131 4XX 0.01721 -0.01185 -0.00515 0.00223 0.00410 132 4YY -0.00256 -0.00335 -0.00064 -0.00477 -0.00020 133 4ZZ -0.01593 0.00285 0.00272 0.00385 -0.00458 134 4XY 0.00005 0.00311 0.00295 -0.00067 0.00072 135 4XZ -0.00210 0.00405 0.00244 0.00097 -0.00033 136 4YZ 0.01424 -0.00636 -0.00012 -0.00048 0.00487 137 17 C 1S -0.00312 0.01566 0.00419 0.00405 -0.00065 138 2S 0.00283 0.01330 -0.01100 -0.02662 0.01229 139 2PX -0.00774 0.00535 0.01490 0.00175 -0.00474 140 2PY -0.01096 0.13584 0.00531 -0.13334 -0.00863 141 2PZ 0.01126 0.02693 -0.00568 0.01275 0.01955 142 3S 0.02693 -0.04346 -0.00857 -0.01050 0.01279 143 3PX -0.00568 -0.00857 0.00567 -0.00011 0.00160 144 3PY -0.01275 0.01050 0.00011 -0.04221 -0.00769 145 3PZ 0.01955 0.01279 0.00160 0.00769 0.01164 146 4XX -0.00127 -0.00627 -0.00094 0.00562 0.00019 147 4YY 0.00006 0.01553 0.00120 -0.00710 -0.00086 148 4ZZ -0.00114 -0.00811 0.00028 0.00403 -0.00087 149 4XY 0.00200 0.00270 0.00268 -0.00007 0.00062 150 4XZ 0.00043 -0.00075 -0.00008 0.00010 -0.00102 151 4YZ 0.01080 -0.00373 0.00026 0.00096 0.00382 152 18 H 1S 0.01437 0.02291 -0.00379 0.00328 0.01335 153 2S 0.01377 0.02128 -0.00016 -0.00390 0.01394 154 19 H 1S -0.24799 0.11431 0.01290 0.03726 -0.09120 155 2S -0.21335 0.03877 0.00773 0.03167 -0.07288 156 20 H 1S 0.01843 -0.05179 0.00020 0.02020 0.00292 157 2S 0.03232 -0.04885 0.00654 0.02276 0.00643 158 21 H 1S 0.00367 0.00500 -0.01973 0.00606 -0.00408 159 2S 0.01414 -0.00269 -0.02997 0.00344 -0.00608 160 22 O 1S 0.00570 -0.02012 -0.00377 0.00831 -0.00111 161 2S -0.01058 0.04193 0.00685 -0.01304 0.00405 162 2PX -0.00065 -0.01876 -0.01043 0.02595 0.01898 163 2PY -0.01251 -0.11826 -0.01517 0.08088 0.01026 164 2PZ -0.01059 0.01420 0.00928 -0.02097 0.00296 165 3S -0.04341 0.07338 0.02170 -0.04678 -0.00964 166 3PX -0.00451 -0.01434 -0.00896 0.01639 0.01133 167 3PY -0.01162 -0.08297 -0.00917 0.05764 0.00626 168 3PZ -0.00991 0.01079 0.00760 -0.01644 0.00112 169 4XX 0.00109 0.00009 -0.00040 0.00208 0.00126 170 4YY 0.00065 -0.00588 -0.00067 0.00403 0.00080 171 4ZZ 0.00167 -0.00132 -0.00022 0.00147 -0.00022 172 4XY 0.00046 -0.00038 -0.00116 -0.00108 0.00112 173 4XZ -0.00083 0.00042 0.00065 -0.00012 -0.00032 174 4YZ -0.00032 -0.00075 0.00079 0.00127 0.00026 175 23 O 1S -0.01813 0.04233 -0.00184 -0.00694 0.00877 176 2S 0.04199 -0.10434 0.00814 0.01543 -0.01995 177 2PX 0.13798 0.08284 -0.03595 0.01805 0.06033 178 2PY -0.04406 -0.07546 0.01040 0.04668 -0.01462 179 2PZ -0.05622 0.00455 0.12587 -0.01368 0.00525 180 3S 0.04233 -0.16824 0.01838 0.00326 -0.03123 181 3PX 0.06688 0.03741 -0.01140 0.00945 0.03045 182 3PY -0.03747 -0.05178 0.00998 0.02700 -0.01171 183 3PZ -0.04576 0.01338 0.07823 -0.00897 0.00133 184 4XX 0.00695 0.00861 0.00091 0.00273 0.00317 185 4YY 0.00176 0.00265 -0.00135 -0.00217 0.00119 186 4ZZ -0.00884 0.00131 -0.00068 0.00148 -0.00273 187 4XY -0.00712 -0.00733 0.00193 0.00345 -0.00287 188 4XZ 0.00467 -0.00332 0.00151 -0.00058 0.00278 189 4YZ 0.00132 0.00141 -0.00513 -0.00130 -0.00033 131 132 133 134 135 131 4XX 0.00327 132 4YY -0.00090 0.00176 133 4ZZ -0.00125 -0.00034 0.00208 134 4XY -0.00039 0.00001 0.00016 0.00123 135 4XZ -0.00043 0.00026 -0.00017 0.00053 0.00184 136 4YZ 0.00056 0.00024 -0.00055 -0.00016 -0.00025 137 17 C 1S 0.00283 -0.00747 0.00231 0.00035 -0.00025 138 2S -0.00674 0.01362 -0.00575 -0.00109 0.00061 139 2PX -0.00032 -0.00020 0.00011 -0.00750 0.00010 140 2PY -0.01261 0.01261 -0.00903 0.00098 0.00098 141 2PZ -0.00127 0.00006 -0.00114 -0.00200 0.00043 142 3S -0.00627 0.01553 -0.00811 -0.00270 -0.00075 143 3PX -0.00094 0.00120 0.00028 -0.00268 -0.00008 144 3PY -0.00562 0.00710 -0.00403 -0.00007 -0.00010 145 3PZ 0.00019 -0.00086 -0.00087 -0.00062 -0.00102 146 4XX 0.00041 -0.00039 0.00027 0.00012 0.00010 147 4YY -0.00039 0.00008 -0.00032 -0.00003 0.00002 148 4ZZ 0.00027 -0.00032 0.00050 0.00002 -0.00018 149 4XY -0.00012 0.00003 -0.00002 0.00023 0.00050 150 4XZ 0.00010 0.00002 -0.00018 -0.00050 0.00005 151 4YZ 0.00049 0.00002 -0.00045 0.00008 -0.00002 152 18 H 1S -0.00268 0.00043 0.00086 -0.00053 -0.00149 153 2S -0.00382 0.00078 0.00209 -0.00115 -0.00397 154 19 H 1S -0.01263 -0.00493 0.01466 0.00038 0.00068 155 2S -0.01157 -0.00354 0.01505 0.00009 -0.00091 156 20 H 1S 0.00238 0.00114 0.00033 0.00088 -0.00058 157 2S 0.00407 -0.00255 0.00119 0.00143 -0.00142 158 21 H 1S 0.00243 0.00019 -0.00279 -0.00124 0.00267 159 2S 0.00637 0.00053 -0.00674 -0.00215 0.00534 160 22 O 1S 0.00008 -0.00083 -0.00040 0.00006 -0.00018 161 2S -0.00012 0.00118 0.00099 -0.00010 0.00061 162 2PX -0.00082 0.00143 0.00151 0.00661 0.00035 163 2PY -0.00219 0.00255 0.00068 0.00355 0.00113 164 2PZ -0.00075 -0.00146 0.00193 -0.00196 -0.00268 165 3S -0.00319 0.00229 0.00280 -0.00174 0.00095 166 3PX 0.00005 0.00021 0.00107 0.00409 0.00046 167 3PY -0.00172 0.00178 0.00105 0.00198 0.00071 168 3PZ -0.00099 -0.00042 0.00147 -0.00058 -0.00164 169 4XX -0.00013 0.00016 0.00004 -0.00011 -0.00001 170 4YY 0.00005 -0.00009 0.00001 0.00045 -0.00003 171 4ZZ 0.00029 -0.00017 -0.00009 -0.00010 0.00014 172 4XY -0.00028 0.00047 -0.00023 0.00030 -0.00001 173 4XZ -0.00002 -0.00023 0.00014 0.00002 -0.00005 174 4YZ 0.00005 -0.00023 0.00025 -0.00008 -0.00008 175 23 O 1S -0.00553 0.00117 0.00184 0.00450 0.00435 176 2S 0.01374 -0.00263 -0.00364 -0.01012 -0.00986 177 2PX 0.00368 -0.00925 0.00423 -0.00978 -0.02507 178 2PY -0.01348 0.01439 -0.00035 -0.01401 0.00705 179 2PZ -0.03032 0.00564 0.02321 0.00652 -0.00993 180 3S 0.01423 0.00161 -0.00646 -0.01517 -0.01117 181 3PX 0.00022 -0.00568 0.00487 -0.00498 -0.01681 182 3PY -0.01023 0.01025 0.00026 -0.00836 0.00538 183 3PZ -0.02115 0.00380 0.01634 0.00286 -0.00852 184 4XX -0.00007 -0.00039 0.00015 -0.00022 -0.00026 185 4YY 0.00069 -0.00066 -0.00003 0.00104 -0.00015 186 4ZZ -0.00054 0.00008 0.00046 0.00002 0.00044 187 4XY -0.00019 0.00026 0.00015 0.00016 0.00110 188 4XZ -0.00034 0.00022 0.00012 0.00025 0.00006 189 4YZ 0.00089 0.00003 -0.00097 -0.00024 0.00038 136 137 138 139 140 136 4YZ 0.00109 137 17 C 1S -0.00066 2.05255 138 2S 0.00080 -0.05935 0.32979 139 2PX -0.00227 -0.01306 0.02723 0.33607 140 2PY -0.00032 -0.00261 0.00486 -0.02935 0.40749 141 2PZ -0.01080 0.00972 -0.01328 0.04426 0.02421 142 3S 0.00373 -0.19675 0.29133 0.05524 0.03038 143 3PX -0.00026 -0.01693 0.03374 0.10610 -0.01669 144 3PY 0.00096 -0.01307 0.01227 -0.02786 0.16297 145 3PZ -0.00382 -0.00429 -0.01074 0.02425 0.00896 146 4XX -0.00049 -0.01343 -0.00789 -0.00961 -0.00838 147 4YY -0.00002 -0.01480 -0.00550 0.00243 0.01809 148 4ZZ 0.00045 -0.01638 -0.00135 0.00074 -0.01263 149 4XY 0.00008 0.00040 -0.00076 -0.00917 -0.00065 150 4XZ 0.00002 -0.00063 0.00118 0.01876 -0.00034 151 4YZ 0.00071 -0.00220 0.00452 0.00012 -0.00243 152 18 H 1S 0.00099 -0.00567 0.01320 -0.02687 -0.00528 153 2S 0.00166 -0.00574 0.01335 -0.03983 0.00441 154 19 H 1S -0.01126 0.01011 -0.02180 0.00914 -0.03375 155 2S -0.00926 0.01199 -0.02113 0.00934 -0.05584 156 20 H 1S 0.00738 -0.05820 0.11489 -0.01271 -0.11341 157 2S 0.00672 -0.01373 0.03010 -0.02273 -0.09724 158 21 H 1S -0.00045 -0.00126 0.00311 -0.00791 -0.00283 159 2S -0.00055 -0.00074 0.00217 -0.00270 0.00451 160 22 O 1S 0.00022 0.00294 -0.00473 0.02953 0.00470 161 2S -0.00044 -0.00598 0.00591 -0.06751 -0.01801 162 2PX -0.00337 -0.05453 0.10913 -0.26253 -0.09190 163 2PY -0.00160 -0.02264 0.04315 -0.09715 -0.00935 164 2PZ 0.00186 0.02136 -0.04717 0.12147 0.03133 165 3S -0.00043 0.02504 -0.03275 -0.05441 0.03182 166 3PX -0.00176 -0.02316 0.05269 -0.15713 -0.05553 167 3PY -0.00107 -0.01618 0.03257 -0.07528 -0.01864 168 3PZ 0.00153 0.00785 -0.02003 0.05437 0.01838 169 4XX -0.00010 -0.00567 0.00907 -0.00119 -0.00735 170 4YY -0.00018 -0.00094 0.00003 -0.00388 0.00032 171 4ZZ 0.00027 -0.00038 -0.00125 0.00185 -0.00344 172 4XY -0.00014 -0.00407 0.00778 -0.01247 0.00462 173 4XZ -0.00020 0.00356 -0.00577 0.00438 0.00196 174 4YZ 0.00003 0.00154 -0.00298 0.00547 -0.00324 175 23 O 1S -0.00225 -0.00098 0.00467 -0.00666 -0.00015 176 2S 0.00502 0.00414 -0.01151 0.01815 -0.01048 177 2PX 0.00664 0.00560 -0.01418 -0.01421 -0.04425 178 2PY 0.00718 -0.02062 0.04607 -0.02862 0.06765 179 2PZ 0.00119 -0.00232 0.00442 0.00550 0.03212 180 3S 0.00911 -0.00417 -0.00998 0.03077 0.03119 181 3PX 0.00361 0.00383 -0.01257 -0.00982 -0.03126 182 3PY 0.00415 -0.01483 0.03600 -0.01924 0.05468 183 3PZ 0.00107 -0.00242 0.00432 0.00532 0.02608 184 4XX 0.00021 0.00011 0.00009 -0.00056 -0.00324 185 4YY -0.00053 0.00130 -0.00153 0.00105 -0.00338 186 4ZZ -0.00039 0.00042 0.00019 0.00096 -0.00308 187 4XY -0.00017 0.00056 -0.00096 0.00133 -0.00575 188 4XZ 0.00024 -0.00012 0.00017 0.00031 -0.00044 189 4YZ -0.00003 -0.00050 0.00127 -0.00156 0.00346 141 142 143 144 145 141 2PZ 0.40475 142 3S -0.02446 0.34399 143 3PX 0.01217 0.04113 0.05535 144 3PY 0.00662 0.03619 -0.00796 0.08055 145 3PZ 0.15407 0.00321 0.00667 0.00172 0.06757 146 4XX 0.01721 -0.01185 -0.00515 -0.00223 0.00410 147 4YY -0.00256 -0.00335 -0.00064 0.00477 -0.00020 148 4ZZ -0.01593 0.00285 0.00272 -0.00385 -0.00458 149 4XY -0.00005 -0.00311 -0.00295 -0.00067 -0.00072 150 4XZ -0.00210 0.00405 0.00244 -0.00097 -0.00033 151 4YZ -0.01424 0.00636 0.00012 -0.00048 -0.00487 152 18 H 1S 0.01437 0.02291 -0.00379 -0.00328 0.01335 153 2S 0.01377 0.02128 -0.00016 0.00390 0.01394 154 19 H 1S 0.01843 -0.05179 0.00020 -0.02020 0.00292 155 2S 0.03232 -0.04885 0.00654 -0.02276 0.00643 156 20 H 1S -0.24799 0.11431 0.01290 -0.03726 -0.09120 157 2S -0.21335 0.03877 0.00773 -0.03167 -0.07288 158 21 H 1S 0.00367 0.00500 -0.01973 -0.00606 -0.00408 159 2S 0.01414 -0.00269 -0.02997 -0.00344 -0.00608 160 22 O 1S -0.01813 0.04233 -0.00184 0.00694 0.00877 161 2S 0.04199 -0.10434 0.00814 -0.01543 -0.01995 162 2PX 0.13798 0.08284 -0.03595 -0.01805 0.06033 163 2PY 0.04406 0.07546 -0.01040 0.04668 0.01462 164 2PZ -0.05622 0.00455 0.12587 0.01368 0.00525 165 3S 0.04233 -0.16824 0.01838 -0.00326 -0.03123 166 3PX 0.06688 0.03741 -0.01140 -0.00945 0.03045 167 3PY 0.03747 0.05178 -0.00998 0.02700 0.01171 168 3PZ -0.04576 0.01338 0.07823 0.00897 0.00133 169 4XX 0.00695 0.00861 0.00091 -0.00273 0.00317 170 4YY 0.00176 0.00265 -0.00135 0.00217 0.00119 171 4ZZ -0.00884 0.00131 -0.00068 -0.00148 -0.00273 172 4XY 0.00712 0.00733 -0.00193 0.00345 0.00287 173 4XZ 0.00467 -0.00332 0.00151 0.00058 0.00278 174 4YZ -0.00132 -0.00141 0.00513 -0.00130 0.00033 175 23 O 1S 0.00570 -0.02012 -0.00377 -0.00831 -0.00111 176 2S -0.01058 0.04193 0.00685 0.01304 0.00405 177 2PX -0.00065 -0.01876 -0.01043 -0.02595 0.01898 178 2PY 0.01251 0.11826 0.01517 0.08088 -0.01026 179 2PZ -0.01059 0.01420 0.00928 0.02097 0.00296 180 3S -0.04341 0.07338 0.02170 0.04678 -0.00964 181 3PX -0.00451 -0.01434 -0.00896 -0.01639 0.01133 182 3PY 0.01162 0.08297 0.00917 0.05764 -0.00626 183 3PZ -0.00991 0.01079 0.00760 0.01644 0.00112 184 4XX 0.00109 0.00009 -0.00040 -0.00208 0.00126 185 4YY 0.00065 -0.00588 -0.00067 -0.00403 0.00080 186 4ZZ 0.00167 -0.00132 -0.00022 -0.00147 -0.00022 187 4XY -0.00046 0.00038 0.00116 -0.00108 -0.00112 188 4XZ -0.00083 0.00042 0.00065 0.00012 -0.00032 189 4YZ 0.00032 0.00075 -0.00079 0.00127 -0.00026 146 147 148 149 150 146 4XX 0.00327 147 4YY -0.00090 0.00176 148 4ZZ -0.00125 -0.00034 0.00208 149 4XY 0.00039 -0.00001 -0.00016 0.00123 150 4XZ -0.00043 0.00026 -0.00017 -0.00053 0.00184 151 4YZ -0.00056 -0.00024 0.00055 -0.00016 0.00025 152 18 H 1S -0.00268 0.00043 0.00086 0.00053 -0.00149 153 2S -0.00382 0.00078 0.00209 0.00115 -0.00397 154 19 H 1S 0.00238 0.00114 0.00033 -0.00088 -0.00058 155 2S 0.00407 -0.00255 0.00119 -0.00143 -0.00142 156 20 H 1S -0.01263 -0.00493 0.01466 -0.00038 0.00068 157 2S -0.01157 -0.00354 0.01505 -0.00009 -0.00091 158 21 H 1S 0.00243 0.00019 -0.00279 0.00124 0.00267 159 2S 0.00637 0.00053 -0.00674 0.00215 0.00534 160 22 O 1S -0.00553 0.00117 0.00184 -0.00450 0.00435 161 2S 0.01374 -0.00263 -0.00364 0.01012 -0.00986 162 2PX 0.00368 -0.00925 0.00423 0.00978 -0.02507 163 2PY 0.01348 -0.01439 0.00035 -0.01401 -0.00705 164 2PZ -0.03032 0.00564 0.02321 -0.00652 -0.00993 165 3S 0.01423 0.00161 -0.00646 0.01517 -0.01117 166 3PX 0.00022 -0.00568 0.00487 0.00498 -0.01681 167 3PY 0.01023 -0.01025 -0.00026 -0.00836 -0.00538 168 3PZ -0.02115 0.00380 0.01634 -0.00286 -0.00852 169 4XX -0.00007 -0.00039 0.00015 0.00022 -0.00026 170 4YY 0.00069 -0.00066 -0.00003 -0.00104 -0.00015 171 4ZZ -0.00054 0.00008 0.00046 -0.00002 0.00044 172 4XY 0.00019 -0.00026 -0.00015 0.00016 -0.00110 173 4XZ -0.00034 0.00022 0.00012 -0.00025 0.00006 174 4YZ -0.00089 -0.00003 0.00097 -0.00024 -0.00038 175 23 O 1S 0.00008 -0.00083 -0.00040 -0.00006 -0.00018 176 2S -0.00012 0.00118 0.00099 0.00010 0.00061 177 2PX -0.00082 0.00143 0.00151 -0.00661 0.00035 178 2PY 0.00219 -0.00255 -0.00068 0.00355 -0.00113 179 2PZ -0.00075 -0.00146 0.00193 0.00196 -0.00268 180 3S -0.00319 0.00229 0.00280 0.00174 0.00095 181 3PX 0.00005 0.00021 0.00107 -0.00409 0.00046 182 3PY 0.00172 -0.00178 -0.00105 0.00198 -0.00071 183 3PZ -0.00099 -0.00042 0.00147 0.00058 -0.00164 184 4XX -0.00013 0.00016 0.00004 0.00011 -0.00001 185 4YY 0.00005 -0.00009 0.00001 -0.00045 -0.00003 186 4ZZ 0.00029 -0.00017 -0.00009 0.00010 0.00014 187 4XY 0.00028 -0.00047 0.00023 0.00030 0.00001 188 4XZ -0.00002 -0.00023 0.00014 -0.00002 -0.00005 189 4YZ -0.00005 0.00023 -0.00025 -0.00008 0.00008 151 152 153 154 155 151 4YZ 0.00109 152 18 H 1S -0.00099 0.22316 153 2S -0.00166 0.17149 0.15566 154 19 H 1S -0.00738 0.00138 0.00247 0.21988 155 2S -0.00672 0.00358 0.00912 0.17354 0.15950 156 20 H 1S 0.01126 0.00138 0.00247 -0.02204 -0.02238 157 2S 0.00926 0.00358 0.00912 -0.02238 -0.02069 158 21 H 1S 0.00045 -0.04391 -0.07549 -0.00829 -0.01915 159 2S 0.00055 -0.08696 -0.11038 -0.02411 -0.04095 160 22 O 1S 0.00225 0.01127 0.00705 -0.00247 -0.00303 161 2S -0.00502 -0.02724 -0.01811 0.00624 0.00759 162 2PX -0.00664 0.05515 0.09525 0.01371 0.02918 163 2PY 0.00718 -0.01493 -0.03603 0.01143 0.03216 164 2PZ -0.00119 0.03045 0.07130 -0.00286 0.00218 165 3S -0.00911 -0.04376 -0.01625 0.01729 0.01878 166 3PX -0.00361 0.04494 0.06869 0.00899 0.01926 167 3PY 0.00415 -0.00627 -0.01824 0.01084 0.02634 168 3PZ -0.00107 0.03056 0.06227 -0.00134 0.00170 169 4XX -0.00021 0.00670 0.00648 0.00063 0.00103 170 4YY 0.00053 -0.00034 -0.00303 0.00033 0.00127 171 4ZZ 0.00039 -0.00224 -0.00272 -0.00109 -0.00201 172 4XY -0.00017 -0.00248 0.00060 -0.00104 -0.00029 173 4XZ -0.00024 -0.00100 0.00019 0.00106 0.00123 174 4YZ -0.00003 0.00021 0.00087 0.00066 0.00110 175 23 O 1S -0.00022 0.01127 0.00705 0.01288 0.01237 176 2S 0.00044 -0.02724 -0.01811 -0.02834 -0.02649 177 2PX 0.00337 0.05515 0.09525 0.00188 0.00351 178 2PY -0.00160 0.01493 0.03603 -0.00786 -0.00256 179 2PZ -0.00186 0.03045 0.07130 0.06189 0.11375 180 3S 0.00043 -0.04376 -0.01625 -0.06339 -0.05235 181 3PX 0.00176 0.04494 0.06869 0.01096 0.01799 182 3PY -0.00107 0.00627 0.01824 -0.00297 0.00265 183 3PZ -0.00153 0.03056 0.06227 0.05185 0.08429 184 4XX 0.00010 0.00670 0.00648 0.00134 -0.00028 185 4YY 0.00018 -0.00034 -0.00303 -0.00009 0.00015 186 4ZZ -0.00027 -0.00224 -0.00272 0.00574 0.00507 187 4XY -0.00014 0.00248 -0.00060 0.00161 0.00204 188 4XZ 0.00020 -0.00100 0.00019 -0.00437 -0.00187 189 4YZ 0.00003 -0.00021 -0.00087 -0.00254 -0.00463 156 157 158 159 160 156 20 H 1S 0.21988 157 2S 0.17354 0.15950 158 21 H 1S -0.00829 -0.01915 0.22421 159 2S -0.02411 -0.04095 0.18943 0.21066 160 22 O 1S 0.01288 0.01237 0.00809 0.00319 2.07631 161 2S -0.02834 -0.02649 -0.01794 -0.00560 -0.17759 162 2PX 0.00188 0.00351 -0.01587 -0.06133 0.01498 163 2PY 0.00786 0.00256 -0.01373 -0.02822 0.03783 164 2PZ 0.06189 0.11375 -0.07709 -0.17506 0.00165 165 3S -0.06339 -0.05235 -0.04261 -0.02015 -0.25385 166 3PX 0.01096 0.01799 -0.01974 -0.05632 0.00861 167 3PY 0.00297 -0.00266 -0.00983 -0.01861 0.02431 168 3PZ 0.05185 0.08429 -0.06676 -0.13191 0.00152 169 4XX 0.00134 -0.00028 -0.00176 -0.00308 -0.01586 170 4YY -0.00009 0.00015 0.00038 -0.00111 -0.01232 171 4ZZ 0.00574 0.00507 0.00521 0.00511 -0.01236 172 4XY -0.00161 -0.00204 -0.00031 -0.00102 0.00167 173 4XZ -0.00437 -0.00187 -0.00265 -0.00312 0.00365 174 4YZ 0.00254 0.00463 0.00141 -0.00386 -0.00132 175 23 O 1S -0.00247 -0.00303 0.00809 0.00319 0.00099 176 2S 0.00624 0.00759 -0.01794 -0.00560 -0.00152 177 2PX 0.01371 0.02918 -0.01587 -0.06133 0.00557 178 2PY -0.01143 -0.03216 0.01373 0.02822 -0.01149 179 2PZ -0.00286 0.00218 -0.07709 -0.17507 -0.00851 180 3S 0.01729 0.01878 -0.04261 -0.02015 -0.01391 181 3PX 0.00899 0.01926 -0.01974 -0.05632 0.00752 182 3PY -0.01084 -0.02634 0.00983 0.01861 -0.00500 183 3PZ -0.00134 0.00170 -0.06676 -0.13191 -0.00919 184 4XX 0.00063 0.00103 -0.00176 -0.00308 0.00058 185 4YY 0.00033 0.00127 0.00038 -0.00111 0.00042 186 4ZZ -0.00109 -0.00201 0.00521 0.00511 -0.00022 187 4XY 0.00104 0.00029 0.00031 0.00102 -0.00073 188 4XZ 0.00106 0.00123 -0.00265 -0.00312 -0.00010 189 4YZ -0.00066 -0.00110 -0.00141 0.00386 0.00051 161 162 163 164 165 161 2S 0.49822 162 2PX -0.03303 0.60907 163 2PY -0.06786 0.02329 0.65546 164 2PZ -0.00999 0.13079 -0.05401 0.75664 165 3S 0.60569 -0.06398 -0.21999 0.01846 0.79713 166 3PX -0.01865 0.37760 0.03161 0.15082 -0.03701 167 3PY -0.04369 0.03800 0.42637 -0.05293 -0.14105 168 3PZ -0.00874 0.13318 -0.05591 0.51228 0.01355 169 4XX -0.00155 0.01544 -0.00286 0.00181 -0.00319 170 4YY -0.00875 -0.00316 0.03875 -0.00490 -0.01930 171 4ZZ -0.00890 -0.00405 -0.00406 -0.00032 -0.01059 172 4XY -0.00366 0.02452 0.00974 0.00318 -0.00618 173 4XZ -0.00777 0.00129 -0.00126 0.01026 -0.00778 174 4YZ 0.00260 0.00390 0.00041 0.02843 0.00295 175 23 O 1S -0.00152 0.00557 0.01149 -0.00851 -0.01391 176 2S 0.00261 -0.01122 -0.02911 0.01684 0.02796 177 2PX -0.01122 -0.02057 -0.00102 -0.00837 -0.03900 178 2PY 0.02911 0.00102 0.13223 -0.00920 0.06196 179 2PZ 0.01684 -0.00837 0.00920 -0.00624 0.06497 180 3S 0.02796 -0.03900 -0.06196 0.06497 0.09103 181 3PX -0.01655 -0.01695 0.00091 -0.02311 -0.03232 182 3PY 0.01299 -0.00206 0.10536 -0.01576 0.03152 183 3PZ 0.01883 -0.01538 0.00489 0.00117 0.05421 184 4XX -0.00107 0.00266 -0.00320 0.00013 -0.00201 185 4YY -0.00122 -0.00055 0.00269 0.00102 -0.00573 186 4ZZ 0.00064 -0.00029 -0.00092 -0.00467 0.00089 187 4XY 0.00178 0.00050 0.00346 0.00058 0.00235 188 4XZ 0.00043 -0.00094 0.00294 0.00095 0.00032 189 4YZ -0.00112 0.00020 -0.00058 -0.00139 -0.00207 166 167 168 169 170 166 3PX 0.24483 167 3PY 0.03249 0.28024 168 3PZ 0.12830 -0.04629 0.35360 169 4XX 0.00898 -0.00100 0.00250 0.00103 170 4YY -0.00109 0.02470 -0.00483 -0.00021 0.00273 171 4ZZ -0.00263 -0.00285 -0.00035 0.00001 -0.00002 172 4XY 0.01496 0.00708 0.00366 0.00043 0.00036 173 4XZ 0.00151 -0.00111 0.00674 -0.00006 0.00001 174 4YZ 0.00507 -0.00039 0.01866 0.00004 -0.00001 175 23 O 1S 0.00752 0.00500 -0.00919 0.00058 0.00042 176 2S -0.01655 -0.01299 0.01883 -0.00107 -0.00122 177 2PX -0.01695 0.00206 -0.01538 0.00266 -0.00055 178 2PY -0.00091 0.10536 -0.00489 0.00320 -0.00269 179 2PZ -0.02311 0.01576 0.00117 0.00013 0.00102 180 3S -0.03232 -0.03152 0.05421 -0.00201 -0.00573 181 3PX -0.01537 0.00325 -0.02076 0.00154 0.00030 182 3PY -0.00325 0.08098 -0.01007 0.00176 -0.00036 183 3PZ -0.02076 0.01007 0.00446 0.00039 0.00011 184 4XX 0.00154 -0.00176 0.00039 0.00038 -0.00025 185 4YY 0.00030 0.00036 0.00011 -0.00025 0.00083 186 4ZZ -0.00063 -0.00033 -0.00351 0.00004 -0.00015 187 4XY 0.00087 0.00263 0.00073 0.00009 0.00010 188 4XZ -0.00052 0.00188 0.00052 -0.00004 0.00014 189 4YZ 0.00073 -0.00071 -0.00075 0.00001 -0.00013 171 172 173 174 175 171 4ZZ 0.00069 172 4XY -0.00025 0.00143 173 4XZ -0.00001 0.00007 0.00049 174 4YZ 0.00004 -0.00001 0.00032 0.00128 175 23 O 1S -0.00022 0.00073 -0.00010 -0.00051 2.07631 176 2S 0.00064 -0.00178 0.00043 0.00112 -0.17759 177 2PX -0.00029 -0.00050 -0.00094 -0.00020 0.01498 178 2PY 0.00092 0.00346 -0.00294 -0.00058 -0.03783 179 2PZ -0.00467 -0.00058 0.00095 0.00139 0.00165 180 3S 0.00089 -0.00235 0.00032 0.00207 -0.25385 181 3PX -0.00063 -0.00087 -0.00052 -0.00073 0.00861 182 3PY 0.00033 0.00263 -0.00188 -0.00071 -0.02431 183 3PZ -0.00351 -0.00073 0.00052 0.00075 0.00152 184 4XX 0.00004 -0.00009 -0.00004 -0.00001 -0.01586 185 4YY -0.00015 -0.00010 0.00014 0.00013 -0.01232 186 4ZZ 0.00011 -0.00005 -0.00007 -0.00006 -0.01236 187 4XY 0.00005 -0.00024 -0.00005 0.00014 -0.00167 188 4XZ -0.00007 0.00005 0.00002 0.00003 0.00365 189 4YZ 0.00006 0.00014 -0.00003 -0.00030 0.00132 176 177 178 179 180 176 2S 0.49822 177 2PX -0.03303 0.60907 178 2PY 0.06786 -0.02329 0.65546 179 2PZ -0.00999 0.13079 0.05401 0.75664 180 3S 0.60569 -0.06398 0.21999 0.01846 0.79713 181 3PX -0.01865 0.37760 -0.03161 0.15082 -0.03701 182 3PY 0.04369 -0.03800 0.42637 0.05293 0.14105 183 3PZ -0.00874 0.13318 0.05591 0.51228 0.01355 184 4XX -0.00155 0.01544 0.00286 0.00181 -0.00319 185 4YY -0.00875 -0.00316 -0.03875 -0.00490 -0.01930 186 4ZZ -0.00890 -0.00405 0.00406 -0.00032 -0.01059 187 4XY 0.00366 -0.02452 0.00974 -0.00318 0.00618 188 4XZ -0.00777 0.00129 0.00126 0.01026 -0.00778 189 4YZ -0.00260 -0.00390 0.00041 -0.02843 -0.00295 181 182 183 184 185 181 3PX 0.24483 182 3PY -0.03249 0.28024 183 3PZ 0.12830 0.04629 0.35360 184 4XX 0.00898 0.00100 0.00250 0.00103 185 4YY -0.00109 -0.02470 -0.00483 -0.00021 0.00273 186 4ZZ -0.00263 0.00285 -0.00035 0.00001 -0.00002 187 4XY -0.01496 0.00708 -0.00366 -0.00043 -0.00036 188 4XZ 0.00151 0.00111 0.00674 -0.00006 0.00001 189 4YZ -0.00507 -0.00039 -0.01866 -0.00004 0.00001 186 187 188 189 186 4ZZ 0.00069 187 4XY 0.00025 0.00143 188 4XZ -0.00001 -0.00007 0.00049 189 4YZ -0.00004 -0.00001 -0.00032 0.00128 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05294 2 2S -0.01119 0.30957 3 2PX 0.00000 0.00000 0.39097 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 H 1S -0.00169 0.02751 0.00005 0.09602 0.00002 17 2S -0.00130 0.01196 0.00006 0.06344 0.00003 18 3 C 1S 0.00000 -0.00016 -0.00094 -0.00023 -0.00024 19 2S -0.00019 0.00457 0.01886 0.00427 0.00494 20 2PX -0.00083 0.01582 0.03012 0.01087 0.01386 21 2PY -0.00022 0.00463 0.01388 -0.00058 0.00352 22 2PZ -0.00022 0.00425 0.01408 0.00292 -0.00016 23 3S 0.00111 -0.00037 0.02067 0.00890 0.00205 24 3PX 0.00022 0.00780 0.00655 0.00541 0.00430 25 3PY -0.00023 0.00071 0.01109 0.00095 0.00315 26 3PZ 0.00004 0.00219 0.00637 0.00149 -0.00036 27 4XX -0.00004 0.00107 -0.00043 0.00094 0.00086 28 4YY 0.00000 -0.00025 -0.00041 -0.00011 -0.00012 29 4ZZ 0.00000 -0.00002 -0.00005 0.00000 -0.00008 30 4XY -0.00005 0.00074 0.00096 0.00001 0.00057 31 4XZ -0.00003 0.00056 0.00071 0.00046 0.00001 32 4YZ -0.00001 0.00020 0.00056 0.00000 0.00000 33 4 H 1S 0.00000 -0.00011 -0.00043 0.00000 -0.00011 34 2S 0.00016 -0.00202 -0.00743 0.00000 -0.00202 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 -0.00008 -0.00015 -0.00022 -0.00004 37 2PX 0.00000 -0.00006 -0.00002 -0.00007 -0.00008 38 2PY 0.00000 -0.00025 -0.00033 -0.00046 -0.00008 39 2PZ 0.00000 -0.00002 -0.00006 -0.00001 -0.00001 40 3S -0.00002 -0.00155 0.00034 -0.00546 0.00025 41 3PX -0.00005 -0.00045 0.00030 -0.00072 -0.00012 42 3PY 0.00002 -0.00214 0.00032 -0.00451 0.00063 43 3PZ -0.00002 -0.00014 -0.00023 -0.00016 -0.00095 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00001 0.00003 0.00003 0.00001 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00002 0.00005 0.00006 0.00002 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00001 0.00002 0.00002 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00009 0.00025 0.00016 0.00008 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00004 0.00000 -0.00012 0.00000 54 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 55 2PY 0.00000 -0.00012 0.00000 -0.00025 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 57 3S 0.00011 -0.00070 0.00000 -0.00059 0.00000 58 3PX 0.00000 0.00000 -0.00074 0.00000 0.00000 59 3PY 0.00017 -0.00018 0.00000 0.00282 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00068 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00001 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 0.00003 0.00000 0.00007 0.00000 69 9 C 1S 0.00000 -0.00012 -0.00001 -0.00014 -0.00093 70 2S -0.00014 0.00345 0.00014 0.00272 0.01959 71 2PX 0.00000 0.00008 0.00058 0.00004 0.00039 72 2PY -0.00011 0.00257 0.00007 -0.00071 0.01050 73 2PZ -0.00095 0.02122 0.00046 0.01034 0.05898 74 3S 0.00065 0.00249 0.00029 0.00581 0.02753 75 3PX 0.00000 0.00004 0.00134 0.00002 0.00028 76 3PY -0.00023 0.00213 0.00011 -0.00008 0.00662 77 3PZ -0.00061 0.01592 0.00006 0.00580 0.02678 78 4XX 0.00000 -0.00023 0.00000 -0.00004 -0.00057 79 4YY 0.00000 -0.00017 0.00000 -0.00001 -0.00043 80 4ZZ -0.00007 0.00193 0.00005 0.00097 0.00132 81 4XY 0.00000 0.00000 0.00005 0.00000 0.00001 82 4XZ 0.00000 0.00002 0.00101 0.00001 0.00003 83 4YZ -0.00003 0.00063 0.00001 0.00014 0.00123 84 10 H 1S 0.00000 -0.00013 -0.00006 0.00000 -0.00039 85 2S 0.00014 -0.00249 -0.00111 -0.00003 -0.00574 86 11 H 1S 0.00000 -0.00012 -0.00011 0.00000 -0.00036 87 2S 0.00016 -0.00276 -0.00283 -0.00004 -0.00477 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00003 0.00000 -0.00009 -0.00005 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 -0.00012 0.00000 -0.00029 -0.00023 92 2PZ 0.00000 -0.00006 0.00000 -0.00007 -0.00007 93 3S -0.00002 -0.00066 -0.00002 -0.00322 -0.00055 94 3PX 0.00000 -0.00001 -0.00024 -0.00001 0.00000 95 3PY 0.00007 -0.00182 0.00000 -0.00406 -0.00225 96 3PZ 0.00000 -0.00083 -0.00001 -0.00059 -0.00048 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00001 0.00000 0.00003 0.00004 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00010 0.00001 0.00015 0.00016 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00008 0.00006 0.00012 0.00013 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00003 0.00014 0.00002 0.00000 113 3PX 0.00000 0.00002 0.00006 0.00001 -0.00001 114 3PY 0.00000 0.00001 0.00009 0.00000 0.00000 115 3PZ 0.00000 0.00002 0.00006 0.00001 0.00003 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 C 1S 0.00000 -0.00014 -0.00072 -0.00013 -0.00027 123 2S -0.00015 0.00364 0.01597 0.00260 0.00657 124 2PX -0.00061 0.01260 0.02292 0.00707 0.01679 125 2PY -0.00012 0.00267 0.00827 -0.00071 0.00325 126 2PZ -0.00033 0.00692 0.01980 0.00306 0.00208 127 3S 0.00086 0.00416 0.02031 0.00519 0.00316 128 3PX 0.00004 0.00366 0.00383 0.00346 0.01023 129 3PY -0.00021 0.00117 0.00507 0.00105 0.00285 130 3PZ -0.00007 0.00623 0.01151 0.00182 -0.00098 131 4XX -0.00004 0.00091 -0.00054 0.00047 0.00128 132 4YY 0.00000 -0.00021 -0.00036 -0.00001 -0.00016 133 4ZZ 0.00000 -0.00010 -0.00005 0.00006 -0.00033 134 4XY -0.00002 0.00040 0.00053 0.00012 0.00040 135 4XZ -0.00005 0.00104 0.00157 0.00046 0.00004 136 4YZ -0.00001 0.00017 0.00030 0.00006 0.00002 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 139 2PX 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 140 2PY 0.00000 -0.00013 -0.00017 -0.00030 -0.00009 141 2PZ 0.00000 -0.00002 -0.00003 -0.00002 0.00000 142 3S -0.00002 -0.00117 -0.00075 -0.00344 0.00053 143 3PX 0.00000 -0.00026 -0.00001 -0.00019 -0.00021 144 3PY 0.00006 -0.00206 -0.00137 -0.00385 -0.00028 145 3PZ -0.00002 -0.00027 -0.00017 -0.00017 -0.00022 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 154 19 H 1S 0.00000 -0.00012 -0.00019 0.00000 -0.00035 155 2S 0.00018 -0.00233 -0.00273 0.00000 -0.00610 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00006 0.00009 0.00011 0.00012 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 167 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00001 -0.00004 0.00000 0.00000 177 2PX 0.00000 -0.00004 -0.00022 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 180 3S 0.00001 -0.00053 -0.00214 0.00000 0.00006 181 3PX 0.00006 -0.00175 -0.00592 -0.00006 -0.00005 182 3PY 0.00000 -0.00002 -0.00004 -0.00007 -0.00001 183 3PZ 0.00001 -0.00012 -0.00041 -0.00001 0.00031 184 4XX 0.00000 0.00001 0.00010 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.38036 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 H 1S 0.04029 0.00007 0.05175 0.00002 -0.00098 17 2S 0.02457 0.00007 0.04959 0.00002 -0.00243 18 3 C 1S -0.00026 -0.00110 -0.00050 -0.00026 -0.00005 19 2S 0.00515 0.01278 0.00489 0.00330 0.00117 20 2PX 0.02128 0.00644 0.00630 0.00628 -0.00052 21 2PY 0.00287 0.00897 -0.00084 0.00220 0.00086 22 2PZ 0.00549 0.00764 0.00164 -0.00114 0.00096 23 3S -0.02700 0.01198 0.00413 -0.00210 0.00202 24 3PX 0.00420 -0.00129 0.00218 0.00124 -0.00059 25 3PY -0.00131 0.00804 0.00158 0.00211 0.00060 26 3PZ 0.00146 0.00464 0.00069 -0.00109 0.00121 27 4XX 0.00170 -0.00016 0.00059 0.00067 0.00004 28 4YY -0.00059 -0.00055 -0.00044 -0.00017 -0.00004 29 4ZZ -0.00022 0.00026 -0.00015 -0.00033 -0.00004 30 4XY 0.00054 0.00011 0.00004 0.00015 -0.00002 31 4XZ 0.00020 0.00006 0.00007 0.00014 0.00002 32 4YZ 0.00010 0.00013 0.00003 0.00005 -0.00007 33 4 H 1S -0.00290 -0.00318 0.00000 -0.00071 0.00004 34 2S -0.01012 -0.01228 0.00000 -0.00315 0.00023 35 5 C 1S 0.00002 0.00009 0.00004 0.00003 0.00000 36 2S -0.00074 -0.00146 -0.00113 -0.00043 0.00000 37 2PX -0.00156 -0.00024 -0.00063 -0.00070 -0.00001 38 2PY -0.00126 -0.00303 0.00019 -0.00069 -0.00001 39 2PZ -0.00005 -0.00042 0.00031 -0.00045 0.00002 40 3S -0.00352 0.00057 -0.00962 0.00007 -0.00008 41 3PX -0.00299 -0.00009 -0.00186 -0.00078 -0.00013 42 3PY -0.00093 -0.00099 -0.00151 0.00077 -0.00009 43 3PZ 0.00056 -0.00037 0.00062 -0.00309 0.00023 44 4XX 0.00000 0.00006 0.00003 0.00001 0.00000 45 4YY 0.00006 0.00006 0.00008 0.00002 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 47 4XY 0.00017 0.00006 0.00016 0.00006 0.00000 48 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 49 4YZ 0.00004 0.00007 0.00004 -0.00001 0.00000 50 6 H 1S 0.00007 0.00014 0.00004 0.00004 0.00000 51 2S 0.00121 0.00178 0.00093 0.00055 0.00001 52 7 C 1S 0.00011 0.00000 0.00017 0.00000 0.00000 53 2S -0.00070 0.00000 -0.00018 0.00000 0.00000 54 2PX 0.00000 -0.00074 0.00000 0.00000 0.00000 55 2PY -0.00059 0.00000 0.00282 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 -0.00068 0.00000 57 3S -0.00214 0.00000 0.00257 0.00000 -0.00003 58 3PX 0.00000 -0.00249 0.00000 0.00000 0.00000 59 3PY 0.00257 0.00000 0.01035 0.00000 -0.00008 60 3PZ 0.00000 0.00000 0.00000 -0.00150 0.00000 61 4XX -0.00003 0.00000 -0.00008 0.00000 0.00000 62 4YY 0.00000 0.00000 -0.00007 0.00000 0.00000 63 4ZZ -0.00001 0.00000 -0.00004 0.00000 0.00000 64 4XY 0.00000 -0.00005 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 -0.00005 0.00000 67 8 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 68 2S 0.00017 0.00000 -0.00025 0.00000 0.00000 69 9 C 1S -0.00008 -0.00001 -0.00037 -0.00111 0.00000 70 2S 0.00244 0.00008 0.00297 0.01483 -0.00025 71 2PX -0.00011 0.00270 -0.00003 0.00038 0.00000 72 2PY 0.00203 0.00005 -0.00180 0.00752 -0.00003 73 2PZ 0.02074 0.00019 0.00317 0.02190 -0.00063 74 3S -0.01147 0.00017 0.00372 0.02138 -0.00093 75 3PX -0.00023 0.00361 -0.00002 0.00035 -0.00001 76 3PY 0.00297 0.00008 -0.00285 0.00547 -0.00020 77 3PZ -0.00106 0.00000 -0.00070 0.00909 -0.00109 78 4XX -0.00091 -0.00001 0.00000 -0.00104 0.00001 79 4YY -0.00033 0.00000 -0.00031 -0.00064 0.00000 80 4ZZ 0.00261 0.00002 0.00051 0.00091 -0.00001 81 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 82 4XZ 0.00001 0.00049 0.00000 0.00001 0.00000 83 4YZ 0.00027 0.00000 0.00032 0.00022 -0.00001 84 10 H 1S -0.00189 0.00005 0.00006 -0.00245 0.00000 85 2S -0.00705 -0.00094 0.00008 -0.00871 0.00015 86 11 H 1S -0.00108 -0.00002 0.00009 -0.00310 0.00001 87 2S -0.00895 -0.00277 -0.00002 -0.00698 0.00029 88 12 C 1S 0.00002 0.00000 0.00007 0.00004 0.00000 89 2S -0.00025 0.00000 -0.00091 -0.00072 0.00000 90 2PX 0.00001 -0.00045 0.00001 -0.00002 0.00000 91 2PY -0.00111 -0.00002 -0.00116 -0.00264 0.00000 92 2PZ 0.00040 0.00000 0.00225 -0.00064 0.00000 93 3S -0.00116 -0.00002 -0.00679 -0.00182 -0.00007 94 3PX 0.00004 -0.00161 0.00002 -0.00004 0.00000 95 3PY -0.00295 -0.00004 -0.00387 -0.00540 -0.00006 96 3PZ 0.00122 0.00001 0.00292 -0.00065 -0.00005 97 4XX 0.00000 0.00000 -0.00007 0.00007 0.00000 98 4YY 0.00001 0.00000 0.00003 -0.00002 0.00000 99 4ZZ 0.00001 0.00000 0.00011 -0.00003 0.00000 100 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00005 0.00000 0.00004 0.00011 0.00000 103 13 H 1S 0.00002 -0.00003 -0.00007 0.00013 0.00000 104 2S 0.00041 -0.00010 0.00002 0.00094 0.00000 105 14 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 106 2S 0.00018 0.00001 -0.00017 0.00108 0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00003 0.00002 -0.00002 -0.00001 0.00000 109 2PX 0.00013 -0.00002 0.00000 -0.00005 0.00000 110 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 111 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 112 3S 0.00016 0.00044 -0.00008 -0.00005 0.00000 113 3PX -0.00022 -0.00009 -0.00039 -0.00012 -0.00001 114 3PY -0.00044 0.00025 0.00000 0.00002 -0.00001 115 3PZ 0.00023 0.00018 0.00008 0.00038 0.00000 116 4XX -0.00005 -0.00003 -0.00004 0.00001 0.00000 117 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00002 0.00000 0.00002 0.00000 0.00000 119 4XY -0.00001 -0.00002 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 C 1S 0.00033 -0.00038 -0.00011 -0.00049 -0.00003 123 2S 0.00343 0.00965 0.00266 0.00610 0.00080 124 2PX 0.01662 0.00565 0.00457 0.01013 -0.00018 125 2PY 0.00283 0.00538 -0.00112 0.00330 0.00042 126 2PZ 0.01329 0.01094 0.00294 -0.00282 0.00077 127 3S -0.01334 0.00883 0.00178 0.00075 0.00138 128 3PX -0.00538 -0.00129 0.00081 0.00559 0.00032 129 3PY 0.00188 0.00468 -0.00075 0.00312 0.00031 130 3PZ 0.00757 0.00737 0.00105 -0.00222 0.00057 131 4XX 0.00395 -0.00037 0.00098 0.00154 0.00003 132 4YY -0.00081 -0.00033 -0.00032 -0.00046 -0.00004 133 4ZZ -0.00204 -0.00004 -0.00052 -0.00075 -0.00001 134 4XY 0.00022 0.00004 0.00022 0.00014 -0.00003 135 4XZ 0.00087 0.00016 0.00020 -0.00006 -0.00008 136 4YZ 0.00012 0.00012 0.00006 0.00000 0.00000 137 17 C 1S 0.00001 0.00003 0.00002 0.00002 0.00000 138 2S -0.00067 -0.00070 -0.00096 -0.00038 0.00000 139 2PX 0.00018 -0.00011 0.00089 -0.00021 0.00000 140 2PY -0.00190 -0.00159 -0.00097 -0.00145 -0.00001 141 2PZ -0.00035 -0.00065 0.00034 0.00001 0.00000 142 3S -0.00201 -0.00088 -0.00487 0.00070 0.00004 143 3PX -0.00099 0.00001 -0.00035 -0.00071 -0.00002 144 3PY -0.00603 -0.00188 -0.00341 -0.00188 -0.00022 145 3PZ -0.00071 -0.00097 0.00040 -0.00091 0.00005 146 4XX -0.00003 0.00002 0.00003 0.00002 0.00000 147 4YY 0.00001 -0.00006 0.00003 -0.00003 0.00000 148 4ZZ 0.00003 0.00005 -0.00003 0.00002 0.00000 149 4XY 0.00005 0.00003 0.00009 0.00004 0.00000 150 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 151 4YZ 0.00006 0.00007 0.00005 -0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00020 -0.00010 -0.00008 0.00000 0.00000 154 19 H 1S -0.00446 -0.00185 -0.00011 -0.00266 0.00000 155 2S -0.01944 -0.00521 -0.00032 -0.01192 -0.00009 156 20 H 1S 0.00006 0.00009 -0.00001 0.00007 0.00000 157 2S 0.00080 0.00074 0.00018 0.00083 0.00000 158 21 H 1S 0.00006 -0.00001 0.00005 -0.00002 0.00000 159 2S 0.00186 0.00021 0.00090 -0.00054 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 162 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 163 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 164 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 165 3S -0.00043 -0.00009 -0.00030 -0.00006 0.00000 166 3PX -0.00017 0.00021 -0.00054 0.00001 0.00000 167 3PY -0.00025 0.00058 -0.00009 0.00003 0.00000 168 3PZ -0.00002 0.00000 -0.00006 0.00008 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 172 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 176 2S 0.00038 0.00046 0.00010 -0.00005 0.00000 177 2PX -0.00336 -0.00313 -0.00024 -0.00022 0.00002 178 2PY -0.00008 0.00016 -0.00010 -0.00001 0.00000 179 2PZ -0.00049 -0.00009 -0.00004 0.00069 0.00000 180 3S 0.00013 0.00011 0.00034 -0.00020 0.00005 181 3PX -0.01851 -0.01124 -0.00092 -0.00074 0.00066 182 3PY -0.00037 0.00053 -0.00039 -0.00005 -0.00001 183 3PZ -0.00260 -0.00056 -0.00016 0.00402 0.00002 184 4XX -0.00007 0.00040 0.00000 0.00001 0.00001 185 4YY 0.00013 -0.00017 0.00000 0.00002 0.00000 186 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 187 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 188 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 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 H 1S 0.00743 -0.00103 0.00001 0.00000 0.00000 17 2S 0.00679 -0.00272 0.00000 0.00000 0.00000 18 3 C 1S 0.00000 0.00000 -0.00004 -0.00005 -0.00001 19 2S -0.00021 -0.00020 0.00079 0.00082 0.00022 20 2PX -0.00020 -0.00016 0.00097 0.00104 0.00058 21 2PY -0.00009 0.00001 0.00001 0.00051 0.00000 22 2PZ -0.00005 -0.00009 0.00056 0.00001 0.00000 23 3S -0.00138 0.00023 0.00038 0.00045 0.00008 24 3PX -0.00050 0.00056 0.00008 0.00015 0.00011 25 3PY -0.00016 -0.00021 -0.00004 0.00017 -0.00002 26 3PZ -0.00014 -0.00061 0.00012 0.00022 0.00004 27 4XX -0.00008 0.00000 -0.00005 -0.00001 0.00002 28 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 29 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 30 4XY 0.00000 -0.00006 0.00000 -0.00001 0.00000 31 4XZ -0.00004 0.00000 0.00002 0.00001 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 34 2S -0.00022 0.00022 0.00000 -0.00005 0.00000 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00002 0.00000 0.00001 0.00000 0.00000 37 2PX 0.00001 0.00001 0.00000 0.00001 0.00000 38 2PY 0.00008 -0.00001 0.00007 0.00000 0.00002 39 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 40 3S 0.00041 -0.00008 0.00007 0.00000 0.00003 41 3PX 0.00005 0.00015 0.00001 0.00001 0.00002 42 3PY 0.00050 -0.00018 0.00011 0.00001 0.00004 43 3PZ 0.00001 -0.00011 0.00002 0.00006 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 59 3PY -0.00007 -0.00004 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 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 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00003 70 2S -0.00022 0.00201 0.00000 0.00002 0.00061 71 2PX 0.00000 0.00004 0.00004 0.00103 0.00001 72 2PY -0.00001 0.00105 0.00000 0.00001 0.00015 73 2PZ -0.00028 0.00086 0.00001 0.00004 0.00139 74 3S -0.00123 0.00357 0.00000 0.00002 0.00039 75 3PX 0.00000 0.00003 0.00004 0.00069 0.00000 76 3PY -0.00025 0.00079 0.00000 0.00000 0.00020 77 3PZ -0.00068 0.00095 0.00000 0.00001 0.00028 78 4XX -0.00001 0.00001 0.00000 0.00000 -0.00002 79 4YY 0.00002 -0.00007 0.00000 0.00000 0.00000 80 4ZZ -0.00006 0.00002 0.00000 0.00000 -0.00001 81 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 82 4XZ 0.00000 -0.00001 0.00002 -0.00013 0.00000 83 4YZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 84 10 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 85 2S -0.00015 0.00023 0.00000 0.00022 -0.00002 86 11 H 1S 0.00000 0.00003 0.00000 0.00006 0.00000 87 2S -0.00012 -0.00002 -0.00001 0.00027 -0.00002 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00001 0.00000 0.00000 0.00000 0.00001 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00005 -0.00002 0.00000 0.00000 0.00006 92 2PZ 0.00001 0.00000 0.00000 0.00000 0.00001 93 3S 0.00026 -0.00003 0.00000 0.00000 0.00007 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00052 -0.00031 0.00000 0.00000 0.00018 96 3PZ 0.00001 0.00003 0.00000 0.00000 0.00002 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00001 0.00000 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 123 2S -0.00020 0.00002 0.00044 0.00113 0.00019 124 2PX -0.00040 -0.00007 0.00049 0.00112 0.00039 125 2PY -0.00001 0.00015 0.00010 0.00050 0.00005 126 2PZ -0.00006 -0.00026 0.00052 0.00010 0.00006 127 3S -0.00103 0.00030 0.00026 0.00072 0.00007 128 3PX -0.00077 0.00021 0.00004 0.00011 0.00011 129 3PY -0.00017 0.00000 0.00011 0.00016 0.00004 130 3PZ -0.00023 -0.00040 0.00013 -0.00005 0.00000 131 4XX -0.00002 -0.00006 -0.00003 -0.00007 0.00002 132 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 133 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 134 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 135 4XZ -0.00002 0.00001 0.00005 0.00005 0.00000 136 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00004 0.00000 0.00004 0.00000 0.00002 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00027 -0.00014 0.00004 0.00000 0.00003 143 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 144 3PY 0.00045 -0.00007 0.00010 -0.00002 0.00005 145 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00005 0.00000 0.00003 0.00000 155 2S -0.00017 0.00060 -0.00001 0.00001 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 181 3PX -0.00004 -0.00005 -0.00002 -0.00003 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21652 17 2S 0.11510 0.16180 18 3 C 1S 0.00000 0.00011 2.05400 19 2S -0.00010 -0.00168 -0.01373 0.32459 20 2PX -0.00012 -0.00158 0.00000 0.00000 0.39152 21 2PY -0.00033 -0.00484 0.00000 0.00000 0.00000 22 2PZ -0.00003 -0.00046 0.00000 0.00000 0.00000 23 3S -0.00408 -0.01357 -0.03180 0.21689 0.00000 24 3PX -0.00160 -0.00382 0.00000 0.00000 0.08950 25 3PY 0.00024 -0.00085 0.00000 0.00000 0.00000 26 3PZ -0.00046 -0.00116 0.00000 0.00000 0.00000 27 4XX -0.00001 -0.00036 -0.00136 -0.00223 0.00000 28 4YY 0.00005 0.00065 -0.00142 -0.00052 0.00000 29 4ZZ 0.00000 -0.00006 -0.00098 -0.00920 0.00000 30 4XY 0.00004 0.00013 0.00000 0.00000 0.00000 31 4XZ -0.00001 -0.00005 0.00000 0.00000 0.00000 32 4YZ 0.00001 0.00003 0.00000 0.00000 0.00000 33 4 H 1S -0.00001 -0.00083 -0.00216 0.03304 0.05255 34 2S -0.00090 -0.00442 -0.00151 0.01462 0.03387 35 5 C 1S 0.00000 0.00000 0.00000 -0.00079 0.00000 36 2S 0.00000 0.00012 -0.00079 0.01402 0.00000 37 2PX 0.00000 0.00003 0.00000 0.00000 0.01008 38 2PY 0.00000 0.00042 -0.00369 0.04859 0.00000 39 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 40 3S 0.00016 0.00202 0.00000 0.01058 0.00000 41 3PX 0.00001 0.00013 0.00000 0.00000 0.01624 42 3PY 0.00033 0.00322 -0.00144 0.02313 0.00000 43 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00000 -0.00070 0.00000 45 4YY 0.00000 -0.00001 -0.00031 0.00347 0.00000 46 4ZZ 0.00000 0.00000 0.00000 -0.00052 0.00000 47 4XY 0.00000 -0.00001 0.00000 0.00000 0.00267 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 -0.00018 -0.00009 51 2S 0.00000 -0.00011 0.00021 -0.00275 -0.00186 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00003 0.00000 -0.00008 -0.00006 54 2PX 0.00000 0.00000 0.00000 -0.00015 -0.00002 55 2PY 0.00000 0.00007 0.00000 -0.00022 -0.00007 56 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00008 57 3S 0.00000 0.00017 0.00002 -0.00074 -0.00156 58 3PX 0.00000 0.00000 0.00009 -0.00146 -0.00024 59 3PY -0.00005 -0.00025 0.00004 -0.00113 -0.00063 60 3PZ 0.00000 0.00000 0.00003 -0.00043 -0.00070 61 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 62 4YY 0.00000 0.00000 0.00000 0.00002 0.00001 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 64 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00012 0.00003 69 9 C 1S 0.00000 0.00011 0.00000 0.00000 0.00000 70 2S -0.00011 -0.00185 0.00000 -0.00005 -0.00005 71 2PX 0.00000 -0.00003 0.00000 -0.00008 -0.00005 72 2PY -0.00026 -0.00413 0.00000 0.00000 0.00000 73 2PZ -0.00020 -0.00334 0.00000 -0.00016 -0.00028 74 3S -0.00327 -0.01193 0.00006 -0.00087 -0.00034 75 3PX -0.00001 -0.00003 0.00007 -0.00080 -0.00010 76 3PY -0.00085 -0.00515 0.00000 0.00004 0.00001 77 3PZ -0.00221 -0.00749 0.00014 -0.00197 -0.00267 78 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 79 4YY 0.00005 0.00065 0.00000 0.00000 0.00000 80 4ZZ -0.00001 -0.00038 0.00000 0.00000 0.00002 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00002 0.00003 83 4YZ 0.00005 0.00014 0.00000 0.00000 0.00000 84 10 H 1S -0.00001 -0.00036 0.00000 0.00000 0.00000 85 2S -0.00044 -0.00162 0.00001 -0.00028 -0.00013 86 11 H 1S -0.00001 -0.00026 0.00000 0.00000 0.00000 87 2S -0.00033 -0.00059 0.00000 0.00013 0.00018 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00007 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00030 0.00000 0.00000 -0.00001 92 2PZ 0.00000 0.00005 0.00000 -0.00001 0.00002 93 3S 0.00008 0.00120 0.00001 -0.00031 0.00014 94 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 95 3PY 0.00025 0.00295 0.00001 -0.00023 -0.00049 96 3PZ 0.00001 0.00022 0.00002 -0.00028 0.00027 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00013 0.00000 0.00000 -0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00014 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.00014 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00013 0.00000 0.00000 0.00000 123 2S -0.00010 -0.00192 0.00000 -0.00006 -0.00029 124 2PX -0.00019 -0.00231 0.00000 -0.00020 -0.00040 125 2PY -0.00024 -0.00442 0.00000 0.00000 0.00001 126 2PZ -0.00004 -0.00066 0.00000 0.00000 -0.00003 127 3S -0.00280 -0.01085 0.00007 -0.00130 -0.00508 128 3PX -0.00200 -0.00476 0.00016 -0.00128 0.00015 129 3PY -0.00019 -0.00312 0.00000 0.00005 0.00017 130 3PZ -0.00057 -0.00206 0.00000 -0.00010 -0.00047 131 4XX 0.00000 -0.00019 0.00000 0.00003 0.00020 132 4YY 0.00005 0.00073 0.00000 0.00000 -0.00001 133 4ZZ -0.00001 -0.00023 0.00000 0.00000 -0.00001 134 4XY 0.00004 0.00010 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 136 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00007 0.00000 0.00000 -0.00003 139 2PX 0.00000 0.00002 0.00000 -0.00001 -0.00007 140 2PY 0.00000 0.00033 0.00000 -0.00001 -0.00001 141 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 142 3S 0.00008 0.00148 0.00001 -0.00026 -0.00099 143 3PX 0.00000 0.00001 0.00001 -0.00031 -0.00036 144 3PY 0.00021 0.00285 0.00001 -0.00028 0.00003 145 3PZ 0.00000 0.00005 0.00000 -0.00002 -0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00001 -0.00067 0.00000 0.00000 -0.00001 155 2S -0.00062 -0.00353 0.00000 -0.00010 -0.00028 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00013 0.00000 -0.00001 0.00009 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00007 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00001 0.00000 0.00000 0.00000 166 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 167 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 176 2S 0.00000 0.00013 0.00000 0.00000 0.00000 177 2PX 0.00000 -0.00016 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00012 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00001 0.00138 0.00000 0.00000 0.00002 181 3PX -0.00012 -0.00100 0.00000 0.00001 0.00006 182 3PY -0.00003 0.00069 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2PY 0.42447 22 2PZ 0.00000 0.35113 23 3S 0.00000 0.00000 0.27814 24 3PX 0.00000 0.00000 0.00000 0.07855 25 3PY 0.07597 0.00000 0.00000 0.00000 0.05706 26 3PZ 0.00000 0.12332 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00061 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.00102 0.00000 0.00000 29 4ZZ 0.00000 0.00000 -0.00562 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.03435 0.01272 0.04422 0.02287 0.01327 34 2S 0.02044 0.00809 0.03141 0.02273 0.00881 35 5 C 1S -0.00369 0.00000 0.00000 0.00000 -0.00144 36 2S 0.04859 0.00000 0.01058 0.00000 0.02313 37 2PX 0.00000 0.00000 0.00000 0.01624 0.00000 38 2PY 0.10394 0.00000 0.03338 0.00000 0.01461 39 2PZ 0.00000 0.03053 0.00000 0.00000 0.00000 40 3S 0.03338 0.00000 -0.01069 0.00000 0.00926 41 3PX 0.00000 0.00000 0.00000 0.02571 0.00000 42 3PY 0.01461 0.00000 0.00926 0.00000 0.00072 43 3PZ 0.00000 0.04466 0.00000 0.00000 0.00000 44 4XX -0.00158 0.00000 -0.00186 0.00000 -0.00156 45 4YY 0.00197 0.00000 0.00358 0.00000 0.00066 46 4ZZ -0.00115 0.00000 -0.00101 0.00000 -0.00096 47 4XY 0.00000 0.00000 0.00000 0.00087 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00266 0.00000 0.00000 0.00000 50 6 H 1S -0.00059 -0.00002 -0.00319 -0.00020 -0.00384 51 2S -0.00774 -0.00043 -0.01115 -0.00174 -0.01374 52 7 C 1S 0.00000 0.00000 -0.00002 -0.00005 0.00002 53 2S -0.00025 -0.00002 -0.00155 -0.00045 -0.00214 54 2PX -0.00033 -0.00006 0.00034 0.00030 0.00032 55 2PY -0.00046 -0.00001 -0.00546 -0.00072 -0.00451 56 2PZ -0.00008 -0.00001 0.00025 -0.00012 0.00063 57 3S -0.00126 -0.00005 -0.00352 -0.00299 -0.00093 58 3PX -0.00303 -0.00042 0.00057 -0.00009 -0.00099 59 3PY 0.00019 0.00031 -0.00962 -0.00186 -0.00151 60 3PZ -0.00069 -0.00045 0.00007 -0.00078 0.00077 61 4XX -0.00001 0.00002 -0.00008 -0.00013 -0.00009 62 4YY 0.00008 0.00000 0.00041 0.00005 0.00050 63 4ZZ -0.00001 0.00000 -0.00008 0.00015 -0.00018 64 4XY 0.00007 0.00001 0.00007 0.00001 0.00011 65 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 66 4YZ 0.00002 0.00000 0.00003 0.00002 0.00004 67 8 H 1S 0.00000 0.00000 0.00016 0.00001 0.00033 68 2S 0.00042 0.00001 0.00202 0.00013 0.00322 69 9 C 1S 0.00000 0.00000 0.00005 0.00004 0.00000 70 2S 0.00000 -0.00018 -0.00028 -0.00006 -0.00006 71 2PX 0.00000 -0.00010 -0.00090 -0.00026 -0.00008 72 2PY 0.00000 0.00000 -0.00001 -0.00003 0.00003 73 2PZ 0.00000 -0.00014 -0.00012 -0.00035 -0.00023 74 3S 0.00000 -0.00348 0.00175 0.00156 -0.00019 75 3PX -0.00005 0.00031 -0.00211 -0.00006 -0.00016 76 3PY -0.00001 0.00015 0.00013 -0.00004 0.00031 77 3PZ 0.00002 -0.00100 0.00224 -0.00034 -0.00028 78 4XX 0.00000 0.00001 0.00007 0.00001 0.00001 79 4YY 0.00000 -0.00001 -0.00007 -0.00002 0.00000 80 4ZZ 0.00000 0.00002 0.00003 0.00005 -0.00001 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00008 0.00013 0.00005 0.00001 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 84 10 H 1S 0.00000 -0.00002 -0.00029 -0.00007 -0.00003 85 2S 0.00001 -0.00028 -0.00193 -0.00056 -0.00004 86 11 H 1S 0.00000 0.00000 0.00005 0.00008 0.00003 87 2S 0.00002 0.00029 0.00101 0.00090 0.00036 88 12 C 1S 0.00000 0.00000 0.00001 -0.00001 0.00001 89 2S 0.00000 -0.00003 -0.00034 0.00016 -0.00029 90 2PX 0.00000 -0.00002 -0.00003 0.00009 -0.00024 91 2PY 0.00000 0.00000 -0.00023 -0.00031 0.00006 92 2PZ -0.00001 -0.00008 -0.00115 0.00004 -0.00101 93 3S -0.00015 -0.00149 -0.00285 0.00112 -0.00162 94 3PX 0.00011 -0.00021 -0.00012 0.00001 -0.00024 95 3PY 0.00005 0.00037 -0.00151 -0.00143 0.00001 96 3PZ -0.00043 -0.00113 -0.00385 0.00013 -0.00255 97 4XX 0.00000 0.00000 0.00003 0.00000 0.00002 98 4YY 0.00000 0.00000 0.00002 0.00001 0.00003 99 4ZZ 0.00000 0.00000 -0.00005 0.00000 -0.00007 100 4XY 0.00000 0.00000 0.00000 -0.00001 0.00001 101 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 103 13 H 1S 0.00000 0.00000 0.00006 0.00002 -0.00001 104 2S -0.00004 0.00015 0.00062 0.00005 -0.00011 105 14 H 1S 0.00000 0.00000 0.00001 -0.00001 0.00001 106 2S 0.00000 0.00005 0.00013 -0.00032 0.00028 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 -0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 -0.00003 0.00001 113 3PX 0.00000 0.00000 -0.00001 -0.00001 0.00001 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 115 3PZ 0.00000 0.00000 -0.00002 -0.00005 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 C 1S 0.00000 0.00000 0.00008 0.00031 0.00001 123 2S 0.00000 0.00000 -0.00161 -0.00500 -0.00008 124 2PX 0.00000 0.00002 -0.00116 -0.00266 -0.00023 125 2PY 0.00000 0.00000 0.00003 0.00008 -0.00018 126 2PZ 0.00000 -0.00003 -0.00012 -0.00027 -0.00001 127 3S -0.00001 -0.00016 -0.00207 -0.01546 -0.00034 128 3PX 0.00001 0.00026 -0.00010 0.00046 -0.00009 129 3PY -0.00013 0.00001 0.00018 0.00028 -0.00003 130 3PZ 0.00001 -0.00013 -0.00010 -0.00064 -0.00001 131 4XX 0.00000 0.00000 -0.00003 0.00052 0.00002 132 4YY 0.00000 0.00000 -0.00001 -0.00010 0.00000 133 4ZZ 0.00000 0.00000 0.00007 -0.00005 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00001 -0.00005 135 4XZ 0.00000 0.00000 -0.00002 -0.00004 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00001 0.00003 0.00001 138 2S 0.00000 0.00000 -0.00012 -0.00071 -0.00020 139 2PX -0.00002 -0.00001 -0.00110 -0.00185 -0.00074 140 2PY 0.00000 0.00000 -0.00009 0.00001 0.00001 141 2PZ 0.00000 0.00000 -0.00004 -0.00008 -0.00001 142 3S -0.00021 -0.00010 -0.00210 -0.00371 -0.00226 143 3PX -0.00026 0.00002 -0.00083 -0.00052 -0.00101 144 3PY 0.00002 0.00010 -0.00056 0.00158 -0.00009 145 3PZ -0.00005 0.00019 -0.00019 -0.00019 -0.00015 146 4XX 0.00000 0.00000 0.00000 0.00015 0.00001 147 4YY 0.00000 0.00000 0.00001 -0.00009 0.00002 148 4ZZ 0.00000 0.00000 0.00001 0.00000 -0.00002 149 4XY 0.00000 0.00000 -0.00001 0.00001 0.00001 150 4XZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00001 0.00000 154 19 H 1S 0.00000 0.00000 0.00008 -0.00021 0.00000 155 2S 0.00006 0.00000 0.00164 0.00120 0.00017 156 20 H 1S 0.00000 0.00000 0.00002 0.00003 -0.00001 157 2S -0.00004 0.00007 0.00010 0.00061 -0.00025 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00005 -0.00007 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00003 0.00009 0.00002 166 3PX 0.00000 0.00000 0.00012 0.00029 0.00008 167 3PY 0.00000 0.00000 0.00007 0.00016 0.00002 168 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00001 0.00000 177 2PX 0.00000 0.00000 0.00003 0.00009 0.00002 178 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 179 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 180 3S 0.00000 0.00000 0.00009 0.00056 0.00006 181 3PX 0.00000 0.00000 0.00054 0.00138 0.00019 182 3PY 0.00000 0.00000 -0.00007 -0.00012 -0.00001 183 3PZ 0.00000 0.00000 -0.00009 -0.00012 -0.00001 184 4XX 0.00000 0.00000 0.00000 -0.00001 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 26 27 28 29 30 26 3PZ 0.14470 27 4XX 0.00000 0.00097 28 4YY 0.00000 -0.00012 0.00082 29 4ZZ 0.00000 0.00009 0.00000 0.00083 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00151 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00549 0.00122 -0.00035 -0.00060 0.00337 34 2S 0.00523 0.00167 -0.00050 -0.00022 0.00073 35 5 C 1S 0.00000 0.00000 -0.00031 0.00000 0.00000 36 2S 0.00000 -0.00070 0.00347 -0.00052 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00267 38 2PY 0.00000 -0.00158 0.00197 -0.00115 0.00000 39 2PZ 0.04466 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 -0.00186 0.00358 -0.00101 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00087 42 3PY 0.00000 -0.00156 0.00066 -0.00096 0.00000 43 3PZ 0.07427 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00003 -0.00002 0.00001 0.00000 45 4YY 0.00000 -0.00002 -0.00002 -0.00006 0.00000 46 4ZZ 0.00000 0.00001 -0.00006 0.00003 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 -0.00030 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00146 0.00000 0.00000 0.00000 0.00000 50 6 H 1S -0.00005 0.00000 0.00001 0.00000 0.00006 51 2S -0.00035 0.00022 -0.00019 0.00013 0.00030 52 7 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 53 2S -0.00014 0.00000 0.00001 0.00000 0.00002 54 2PX -0.00023 0.00000 0.00003 0.00000 0.00005 55 2PY -0.00016 0.00000 0.00003 0.00000 0.00006 56 2PZ -0.00095 0.00000 0.00001 0.00000 0.00002 57 3S 0.00056 0.00000 0.00006 0.00000 0.00017 58 3PX -0.00037 0.00006 0.00006 0.00000 0.00006 59 3PY 0.00062 0.00003 0.00008 0.00000 0.00016 60 3PZ -0.00309 0.00001 0.00002 0.00001 0.00006 61 4XX 0.00023 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 63 4ZZ -0.00011 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00006 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 0.00004 0.00000 -0.00001 0.00000 -0.00001 69 9 C 1S 0.00019 0.00000 0.00000 0.00000 0.00000 70 2S -0.00279 0.00000 0.00000 0.00001 0.00000 71 2PX -0.00105 0.00000 0.00000 0.00002 0.00000 72 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 73 2PZ -0.00149 0.00000 0.00000 0.00006 0.00000 74 3S -0.01190 -0.00002 -0.00007 0.00019 0.00000 75 3PX 0.00003 -0.00003 -0.00003 0.00014 0.00000 76 3PY 0.00034 0.00000 0.00000 0.00000 -0.00003 77 3PZ -0.00123 -0.00007 -0.00008 0.00043 -0.00001 78 4XX 0.00020 0.00000 0.00000 0.00000 0.00000 79 4YY -0.00017 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00008 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00025 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00076 0.00000 0.00000 0.00000 0.00000 85 2S -0.00032 0.00002 -0.00001 -0.00001 0.00000 86 11 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 87 2S 0.00213 0.00000 0.00000 -0.00001 0.00000 88 12 C 1S 0.00005 0.00000 0.00000 0.00000 0.00000 89 2S -0.00126 0.00000 0.00000 0.00000 0.00000 90 2PX -0.00054 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00012 0.00000 0.00000 0.00000 0.00000 92 2PZ -0.00201 0.00000 0.00000 0.00000 0.00000 93 3S -0.00731 -0.00001 0.00002 0.00002 0.00000 94 3PX -0.00072 0.00000 0.00000 0.00001 0.00000 95 3PY 0.00154 -0.00003 0.00003 -0.00001 0.00000 96 3PZ -0.00406 0.00000 -0.00001 0.00003 -0.00002 97 4XX 0.00011 0.00000 0.00000 0.00000 0.00000 98 4YY -0.00006 0.00000 0.00000 0.00000 0.00000 99 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00005 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 104 2S 0.00130 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 106 2S 0.00077 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 123 2S -0.00010 0.00003 0.00000 0.00000 0.00000 124 2PX -0.00006 0.00015 -0.00001 -0.00001 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00020 0.00001 0.00000 0.00000 0.00000 127 3S -0.00083 0.00025 -0.00005 0.00002 0.00000 128 3PX 0.00028 0.00048 -0.00011 -0.00009 0.00000 129 3PY 0.00003 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00074 0.00004 0.00000 0.00000 0.00000 131 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 132 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 133 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 138 2S -0.00012 0.00000 0.00000 0.00000 0.00000 139 2PX -0.00016 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00005 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00020 0.00000 0.00000 0.00000 0.00000 142 3S -0.00057 0.00000 0.00002 0.00000 -0.00005 143 3PX -0.00002 0.00003 -0.00001 0.00000 0.00002 144 3PY 0.00028 -0.00005 0.00003 0.00000 0.00001 145 3PZ 0.00089 0.00000 0.00000 0.00000 -0.00001 146 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00029 0.00000 0.00000 0.00000 0.00000 155 2S -0.00029 -0.00005 0.00000 0.00004 -0.00001 156 20 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 157 2S 0.00057 0.00001 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00002 0.00000 0.00000 0.00000 0.00000 166 3PX -0.00004 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 168 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 180 3S -0.00004 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00011 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4XZ 0.00051 32 4YZ 0.00000 0.00086 33 4 H 1S 0.00089 0.00083 0.21642 34 2S 0.00013 0.00018 0.11150 0.15345 35 5 C 1S 0.00000 0.00000 0.00000 0.00021 2.05400 36 2S 0.00000 0.00000 -0.00018 -0.00275 -0.01373 37 2PX 0.00000 0.00000 -0.00009 -0.00186 0.00000 38 2PY 0.00000 0.00000 -0.00059 -0.00774 0.00000 39 2PZ 0.00000 0.00266 -0.00002 -0.00043 0.00000 40 3S 0.00000 0.00000 -0.00319 -0.01115 -0.03180 41 3PX 0.00000 0.00000 -0.00020 -0.00174 0.00000 42 3PY 0.00000 0.00000 -0.00384 -0.01374 0.00000 43 3PZ 0.00000 0.00146 -0.00005 -0.00035 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00022 -0.00136 45 4YY 0.00000 0.00000 0.00001 -0.00019 -0.00142 46 4ZZ 0.00000 0.00000 0.00000 0.00013 -0.00098 47 4XY 0.00000 0.00000 0.00006 0.00030 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00005 0.00001 0.00007 0.00000 50 6 H 1S 0.00000 0.00001 -0.00001 -0.00068 -0.00216 51 2S 0.00000 0.00007 -0.00068 -0.00471 -0.00151 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00001 0.00000 0.00009 -0.00016 54 2PX 0.00000 0.00002 0.00000 0.00025 -0.00094 55 2PY 0.00000 0.00002 0.00000 0.00016 -0.00023 56 2PZ 0.00000 0.00000 0.00000 0.00008 -0.00024 57 3S 0.00000 0.00004 0.00007 0.00121 -0.00026 58 3PX 0.00000 0.00007 0.00014 0.00178 -0.00110 59 3PY 0.00001 0.00004 0.00004 0.00093 -0.00050 60 3PZ -0.00001 -0.00001 0.00004 0.00055 -0.00026 61 4XX 0.00000 0.00000 0.00000 0.00001 -0.00005 62 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 -0.00004 65 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 66 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 -0.00011 0.00011 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00000 0.00008 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00008 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 73 2PZ 0.00007 0.00000 0.00000 0.00031 0.00000 74 3S 0.00006 0.00001 0.00006 0.00085 0.00001 75 3PX 0.00000 0.00000 -0.00006 -0.00002 0.00000 76 3PY 0.00000 0.00002 0.00002 0.00018 0.00001 77 3PZ 0.00021 0.00001 0.00019 0.00204 0.00002 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 85 2S -0.00001 -0.00001 0.00003 0.00049 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 -0.00020 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 93 3S -0.00001 -0.00003 0.00000 -0.00003 0.00006 94 3PX 0.00000 0.00001 0.00000 -0.00004 0.00007 95 3PY -0.00002 0.00002 0.00000 0.00004 0.00000 96 3PZ 0.00000 0.00000 0.00000 -0.00014 0.00014 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00002 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00009 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00032 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00003 0.00000 126 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 127 3S 0.00001 0.00000 0.00009 0.00133 0.00001 128 3PX 0.00002 0.00000 0.00004 0.00068 0.00001 129 3PY 0.00000 0.00001 0.00001 0.00015 0.00001 130 3PZ 0.00001 0.00000 -0.00002 -0.00015 0.00000 131 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 -0.00016 0.00007 143 3PX 0.00000 0.00000 0.00001 0.00008 0.00016 144 3PY 0.00000 0.00000 0.00000 0.00005 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00002 0.00000 0.00002 0.00024 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00001 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00005 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 36 37 38 39 40 36 2S 0.32459 37 2PX 0.00000 0.39152 38 2PY 0.00000 0.00000 0.42447 39 2PZ 0.00000 0.00000 0.00000 0.35113 40 3S 0.21689 0.00000 0.00000 0.00000 0.27814 41 3PX 0.00000 0.08950 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.07597 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.12332 0.00000 44 4XX -0.00223 0.00000 0.00000 0.00000 -0.00061 45 4YY -0.00052 0.00000 0.00000 0.00000 -0.00102 46 4ZZ -0.00920 0.00000 0.00000 0.00000 -0.00562 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.03304 0.05255 0.03435 0.01272 0.04422 51 2S 0.01462 0.03387 0.02044 0.00809 0.03141 52 7 C 1S -0.00019 -0.00083 -0.00022 -0.00022 0.00111 53 2S 0.00457 0.01582 0.00463 0.00425 -0.00037 54 2PX 0.01886 0.03012 0.01388 0.01408 0.02067 55 2PY 0.00427 0.01087 -0.00058 0.00292 0.00890 56 2PZ 0.00494 0.01386 0.00352 -0.00016 0.00205 57 3S 0.00515 0.02128 0.00287 0.00549 -0.02700 58 3PX 0.01278 0.00644 0.00897 0.00764 0.01198 59 3PY 0.00489 0.00630 -0.00084 0.00164 0.00413 60 3PZ 0.00330 0.00628 0.00220 -0.00114 -0.00210 61 4XX 0.00117 -0.00052 0.00086 0.00096 0.00202 62 4YY -0.00021 -0.00020 -0.00009 -0.00005 -0.00138 63 4ZZ -0.00020 -0.00016 0.00001 -0.00009 0.00023 64 4XY 0.00079 0.00097 0.00001 0.00056 0.00038 65 4XZ 0.00082 0.00104 0.00051 0.00001 0.00045 66 4YZ 0.00022 0.00058 0.00000 0.00000 0.00008 67 8 H 1S -0.00010 -0.00012 -0.00033 -0.00003 -0.00408 68 2S -0.00168 -0.00158 -0.00484 -0.00046 -0.01357 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 70 2S 0.00000 0.00000 0.00000 -0.00003 -0.00034 71 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00003 72 2PY 0.00000 -0.00001 0.00000 0.00000 -0.00023 73 2PZ -0.00001 0.00002 -0.00001 -0.00008 -0.00115 74 3S -0.00031 0.00014 -0.00015 -0.00149 -0.00285 75 3PX 0.00000 -0.00002 0.00011 -0.00021 -0.00012 76 3PY -0.00023 -0.00049 0.00005 0.00037 -0.00151 77 3PZ -0.00028 0.00027 -0.00043 -0.00113 -0.00385 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 80 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00005 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00006 85 2S 0.00001 0.00000 -0.00004 0.00015 0.00062 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 87 2S 0.00000 -0.00003 0.00000 0.00005 0.00013 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 89 2S -0.00005 -0.00005 0.00000 -0.00018 -0.00028 90 2PX -0.00008 -0.00005 0.00000 -0.00010 -0.00090 91 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 92 2PZ -0.00016 -0.00028 0.00000 -0.00014 -0.00012 93 3S -0.00087 -0.00034 0.00000 -0.00348 0.00175 94 3PX -0.00080 -0.00010 -0.00006 0.00031 -0.00211 95 3PY 0.00004 0.00001 -0.00001 0.00015 0.00013 96 3PZ -0.00197 -0.00267 0.00002 -0.00100 0.00224 97 4XX 0.00000 0.00000 0.00000 0.00001 0.00007 98 4YY 0.00000 0.00000 0.00000 -0.00001 -0.00007 99 4ZZ 0.00000 0.00002 0.00000 0.00002 0.00003 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00002 0.00003 0.00000 0.00008 0.00013 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00029 104 2S -0.00028 -0.00013 0.00001 -0.00028 -0.00193 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 106 2S 0.00013 0.00018 0.00002 0.00029 0.00101 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00000 -0.00003 0.00000 0.00000 -0.00012 124 2PX -0.00001 -0.00007 -0.00002 -0.00001 -0.00110 125 2PY -0.00001 -0.00001 0.00000 0.00000 -0.00009 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 127 3S -0.00026 -0.00099 -0.00021 -0.00010 -0.00210 128 3PX -0.00031 -0.00036 -0.00026 0.00002 -0.00083 129 3PY -0.00028 0.00003 0.00002 0.00010 -0.00056 130 3PZ -0.00002 -0.00002 -0.00005 0.00019 -0.00019 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 135 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00008 138 2S -0.00006 -0.00029 0.00000 0.00000 -0.00161 139 2PX -0.00020 -0.00040 0.00000 0.00002 -0.00116 140 2PY 0.00000 0.00001 0.00000 0.00000 0.00003 141 2PZ 0.00000 -0.00003 0.00000 -0.00003 -0.00012 142 3S -0.00130 -0.00508 -0.00001 -0.00016 -0.00207 143 3PX -0.00128 0.00015 0.00001 0.00026 -0.00010 144 3PY 0.00005 0.00017 -0.00013 0.00001 0.00018 145 3PZ -0.00010 -0.00047 0.00001 -0.00013 -0.00010 146 4XX 0.00003 0.00020 0.00000 0.00000 -0.00003 147 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00001 148 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00007 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 150 4XZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 155 2S -0.00001 0.00009 -0.00004 0.00007 0.00010 156 20 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00008 157 2S -0.00010 -0.00028 0.00006 0.00000 0.00164 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00002 0.00000 0.00000 0.00009 166 3PX 0.00001 0.00006 0.00000 0.00000 0.00054 167 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 168 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00003 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 41 42 43 44 45 41 3PX 0.07855 42 3PY 0.00000 0.05706 43 3PZ 0.00000 0.00000 0.14470 44 4XX 0.00000 0.00000 0.00000 0.00097 45 4YY 0.00000 0.00000 0.00000 -0.00012 0.00082 46 4ZZ 0.00000 0.00000 0.00000 0.00009 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.02287 0.01327 0.00549 0.00122 -0.00035 51 2S 0.02273 0.00881 0.00523 0.00167 -0.00050 52 7 C 1S 0.00022 -0.00023 0.00004 -0.00004 0.00000 53 2S 0.00780 0.00071 0.00219 0.00107 -0.00025 54 2PX 0.00655 0.01109 0.00637 -0.00043 -0.00041 55 2PY 0.00541 0.00095 0.00149 0.00094 -0.00011 56 2PZ 0.00430 0.00315 -0.00036 0.00086 -0.00012 57 3S 0.00420 -0.00131 0.00146 0.00170 -0.00059 58 3PX -0.00129 0.00804 0.00464 -0.00016 -0.00055 59 3PY 0.00218 0.00158 0.00069 0.00059 -0.00044 60 3PZ 0.00124 0.00211 -0.00109 0.00067 -0.00017 61 4XX -0.00059 0.00060 0.00121 0.00004 -0.00004 62 4YY -0.00050 -0.00016 -0.00014 -0.00008 0.00002 63 4ZZ 0.00056 -0.00021 -0.00061 0.00000 -0.00001 64 4XY 0.00008 -0.00004 0.00012 -0.00005 0.00000 65 4XZ 0.00015 0.00017 0.00022 -0.00001 -0.00001 66 4YZ 0.00011 -0.00002 0.00004 0.00002 0.00000 67 8 H 1S -0.00160 0.00024 -0.00046 -0.00001 0.00005 68 2S -0.00382 -0.00085 -0.00116 -0.00036 0.00065 69 9 C 1S -0.00001 0.00001 0.00005 0.00000 0.00000 70 2S 0.00016 -0.00029 -0.00126 0.00000 0.00000 71 2PX 0.00009 -0.00024 -0.00054 0.00000 0.00000 72 2PY -0.00031 0.00006 0.00012 0.00000 0.00000 73 2PZ 0.00004 -0.00101 -0.00201 0.00000 0.00000 74 3S 0.00112 -0.00162 -0.00731 -0.00001 0.00002 75 3PX 0.00001 -0.00024 -0.00072 0.00000 0.00000 76 3PY -0.00143 0.00001 0.00154 -0.00003 0.00003 77 3PZ 0.00013 -0.00255 -0.00406 0.00000 -0.00001 78 4XX 0.00000 0.00002 0.00011 0.00000 0.00000 79 4YY 0.00001 0.00003 -0.00006 0.00000 0.00000 80 4ZZ 0.00000 -0.00007 -0.00002 0.00000 0.00000 81 4XY -0.00001 0.00001 0.00001 0.00000 0.00000 82 4XZ -0.00001 0.00001 0.00005 0.00000 0.00000 83 4YZ 0.00000 0.00001 0.00003 0.00000 0.00000 84 10 H 1S 0.00002 -0.00001 0.00001 0.00000 0.00000 85 2S 0.00005 -0.00011 0.00130 0.00000 0.00000 86 11 H 1S -0.00001 0.00001 0.00003 0.00000 0.00000 87 2S -0.00032 0.00028 0.00077 0.00000 0.00000 88 12 C 1S 0.00004 0.00000 0.00019 0.00000 0.00000 89 2S -0.00006 -0.00006 -0.00279 0.00000 0.00000 90 2PX -0.00026 -0.00008 -0.00105 0.00000 0.00000 91 2PY -0.00003 0.00003 0.00002 0.00000 0.00000 92 2PZ -0.00035 -0.00023 -0.00149 0.00000 0.00000 93 3S 0.00156 -0.00019 -0.01190 -0.00002 -0.00007 94 3PX -0.00006 -0.00016 0.00003 -0.00003 -0.00003 95 3PY -0.00004 0.00031 0.00034 0.00000 0.00000 96 3PZ -0.00034 -0.00028 -0.00123 -0.00007 -0.00008 97 4XX 0.00001 0.00001 0.00020 0.00000 0.00000 98 4YY -0.00002 0.00000 -0.00017 0.00000 0.00000 99 4ZZ 0.00005 -0.00001 0.00008 0.00000 0.00000 100 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 101 4XZ 0.00005 0.00001 0.00025 0.00000 0.00000 102 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00000 103 13 H 1S -0.00007 -0.00003 -0.00076 0.00000 0.00000 104 2S -0.00056 -0.00004 -0.00032 0.00002 -0.00001 105 14 H 1S 0.00008 0.00003 0.00007 0.00000 0.00000 106 2S 0.00090 0.00036 0.00213 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00003 0.00001 0.00000 0.00000 0.00000 113 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 115 3PZ -0.00005 0.00000 -0.00001 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00003 0.00001 0.00001 0.00000 0.00000 123 2S -0.00071 -0.00020 -0.00012 0.00000 0.00000 124 2PX -0.00185 -0.00074 -0.00016 0.00000 0.00000 125 2PY 0.00001 0.00001 0.00005 0.00000 0.00000 126 2PZ -0.00008 -0.00001 0.00020 0.00000 0.00000 127 3S -0.00371 -0.00226 -0.00057 0.00000 0.00002 128 3PX -0.00052 -0.00101 -0.00002 0.00003 -0.00001 129 3PY 0.00158 -0.00009 0.00028 -0.00005 0.00003 130 3PZ -0.00019 -0.00015 0.00089 0.00000 0.00000 131 4XX 0.00015 0.00001 0.00001 0.00000 0.00000 132 4YY -0.00009 0.00002 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 134 4XY 0.00001 0.00001 0.00001 0.00000 0.00000 135 4XZ -0.00001 -0.00001 0.00002 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00031 0.00001 0.00001 0.00000 0.00000 138 2S -0.00500 -0.00008 -0.00010 0.00003 0.00000 139 2PX -0.00266 -0.00023 -0.00006 0.00015 -0.00001 140 2PY 0.00008 -0.00018 0.00000 0.00000 0.00000 141 2PZ -0.00027 -0.00001 -0.00020 0.00001 0.00000 142 3S -0.01546 -0.00034 -0.00083 0.00025 -0.00005 143 3PX 0.00046 -0.00009 0.00028 0.00048 -0.00011 144 3PY 0.00028 -0.00003 0.00003 -0.00001 0.00000 145 3PZ -0.00064 -0.00001 0.00074 0.00004 0.00000 146 4XX 0.00052 0.00002 0.00004 0.00000 0.00000 147 4YY -0.00010 0.00000 -0.00001 0.00000 0.00000 148 4ZZ -0.00005 0.00000 -0.00001 0.00000 0.00000 149 4XY 0.00001 -0.00005 0.00000 0.00000 0.00000 150 4XZ -0.00004 0.00000 0.00002 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00003 -0.00001 -0.00001 0.00000 0.00000 155 2S 0.00061 -0.00025 0.00057 0.00001 0.00000 156 20 H 1S -0.00021 0.00000 -0.00029 0.00000 0.00000 157 2S 0.00120 0.00017 -0.00029 -0.00005 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00007 0.00001 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00009 0.00002 0.00000 0.00000 0.00000 163 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 164 2PZ -0.00001 0.00000 0.00001 0.00000 0.00000 165 3S 0.00056 0.00006 -0.00004 0.00000 0.00000 166 3PX 0.00138 0.00019 0.00000 0.00000 0.00000 167 3PY -0.00012 -0.00001 -0.00001 0.00000 0.00000 168 3PZ -0.00012 -0.00001 0.00011 0.00000 0.00000 169 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 170 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00001 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 46 47 48 49 50 46 4ZZ 0.00083 47 4XY 0.00000 0.00151 48 4XZ 0.00000 0.00000 0.00051 49 4YZ 0.00000 0.00000 0.00000 0.00086 50 6 H 1S -0.00060 0.00337 0.00089 0.00083 0.21642 51 2S -0.00022 0.00073 0.00013 0.00018 0.11150 52 7 C 1S 0.00000 -0.00005 -0.00003 -0.00001 0.00000 53 2S -0.00002 0.00074 0.00056 0.00020 -0.00011 54 2PX -0.00005 0.00096 0.00071 0.00056 -0.00043 55 2PY 0.00000 0.00001 0.00046 0.00000 0.00000 56 2PZ -0.00008 0.00057 0.00001 0.00000 -0.00011 57 3S -0.00022 0.00054 0.00020 0.00010 -0.00290 58 3PX 0.00026 0.00011 0.00006 0.00013 -0.00318 59 3PY -0.00015 0.00004 0.00007 0.00003 0.00000 60 3PZ -0.00033 0.00015 0.00014 0.00005 -0.00071 61 4XX -0.00004 -0.00002 0.00002 -0.00007 0.00004 62 4YY 0.00000 0.00000 -0.00004 0.00000 0.00000 63 4ZZ 0.00001 -0.00006 0.00000 0.00000 0.00001 64 4XY -0.00002 0.00000 0.00002 0.00000 0.00000 65 4XZ 0.00000 -0.00001 0.00001 0.00000 0.00001 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00004 -0.00001 0.00001 -0.00001 68 2S -0.00006 0.00013 -0.00005 0.00003 -0.00083 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00002 0.00000 -0.00001 -0.00003 0.00000 75 3PX 0.00001 0.00000 0.00000 0.00001 0.00000 76 3PY -0.00001 0.00000 -0.00002 0.00002 0.00000 77 3PZ 0.00003 -0.00002 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 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 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00001 0.00000 0.00001 0.00000 0.00000 90 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00006 0.00000 0.00007 0.00000 0.00000 93 3S 0.00019 0.00000 0.00006 0.00001 0.00006 94 3PX 0.00014 0.00000 0.00000 0.00000 -0.00006 95 3PY 0.00000 -0.00003 0.00000 0.00002 0.00002 96 3PZ 0.00043 -0.00001 0.00021 0.00001 0.00019 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 -0.00001 -0.00001 0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00005 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00002 0.00000 0.00000 0.00001 129 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00002 0.00000 0.00001 0.00000 0.00009 143 3PX -0.00009 0.00000 0.00002 0.00000 0.00004 144 3PY 0.00000 0.00000 0.00000 0.00001 0.00001 145 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00004 -0.00001 -0.00002 0.00000 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.15345 52 7 C 1S 0.00016 2.05294 53 2S -0.00202 -0.01119 0.30957 54 2PX -0.00743 0.00000 0.00000 0.39097 55 2PY 0.00000 0.00000 0.00000 0.00000 0.40662 56 2PZ -0.00202 0.00000 0.00000 0.00000 0.00000 57 3S -0.01012 -0.04062 0.24263 0.00000 0.00000 58 3PX -0.01228 0.00000 0.00000 0.09044 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.09119 60 3PZ -0.00315 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00023 -0.00108 -0.00512 0.00000 0.00000 62 4YY -0.00022 -0.00138 0.00068 0.00000 0.00000 63 4ZZ 0.00022 -0.00109 -0.00478 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ -0.00005 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00090 -0.00169 0.02751 0.00005 0.09602 68 2S -0.00442 -0.00130 0.01196 0.00006 0.06344 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 -0.00003 0.00000 -0.00009 71 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 -0.00012 0.00000 -0.00029 73 2PZ -0.00001 0.00000 -0.00006 0.00000 -0.00007 74 3S -0.00003 -0.00002 -0.00066 -0.00002 -0.00322 75 3PX -0.00004 0.00000 -0.00001 -0.00024 -0.00001 76 3PY 0.00004 0.00007 -0.00182 0.00000 -0.00406 77 3PZ -0.00014 0.00000 -0.00083 -0.00001 -0.00059 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00001 0.00000 0.00003 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00001 0.00000 0.00010 0.00001 0.00015 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00002 0.00000 0.00008 0.00006 0.00012 88 12 C 1S 0.00000 0.00000 -0.00012 -0.00001 -0.00014 89 2S 0.00008 -0.00014 0.00345 0.00014 0.00272 90 2PX 0.00008 0.00000 0.00008 0.00058 0.00004 91 2PY 0.00002 -0.00011 0.00257 0.00007 -0.00071 92 2PZ 0.00031 -0.00095 0.02122 0.00046 0.01034 93 3S 0.00085 0.00065 0.00249 0.00029 0.00581 94 3PX -0.00002 0.00000 0.00004 0.00134 0.00002 95 3PY 0.00018 -0.00023 0.00213 0.00011 -0.00008 96 3PZ 0.00204 -0.00061 0.01592 0.00006 0.00580 97 4XX -0.00001 0.00000 -0.00023 0.00000 -0.00004 98 4YY 0.00000 0.00000 -0.00017 0.00000 -0.00001 99 4ZZ 0.00001 -0.00007 0.00193 0.00005 0.00097 100 4XY 0.00000 0.00000 0.00000 0.00005 0.00000 101 4XZ -0.00002 0.00000 0.00002 0.00101 0.00001 102 4YZ 0.00000 -0.00003 0.00063 0.00001 0.00014 103 13 H 1S 0.00002 0.00000 -0.00013 -0.00006 0.00000 104 2S 0.00049 0.00014 -0.00249 -0.00111 -0.00003 105 14 H 1S 0.00000 0.00000 -0.00012 -0.00011 0.00000 106 2S -0.00020 0.00016 -0.00276 -0.00283 -0.00004 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00003 0.00014 0.00002 113 3PX 0.00000 0.00000 0.00002 0.00006 0.00001 114 3PY 0.00000 0.00000 0.00001 0.00009 0.00000 115 3PZ 0.00000 0.00000 0.00002 0.00006 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00003 -0.00006 -0.00009 124 2PX 0.00000 0.00000 -0.00003 -0.00001 -0.00003 125 2PY 0.00000 0.00000 -0.00013 -0.00017 -0.00030 126 2PZ 0.00000 0.00000 -0.00002 -0.00003 -0.00002 127 3S -0.00016 -0.00002 -0.00117 -0.00075 -0.00344 128 3PX 0.00008 0.00000 -0.00026 -0.00001 -0.00019 129 3PY 0.00005 0.00006 -0.00206 -0.00137 -0.00385 130 3PZ 0.00001 -0.00002 -0.00027 -0.00017 -0.00017 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00001 0.00002 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 137 17 C 1S 0.00000 0.00000 -0.00014 -0.00072 -0.00013 138 2S 0.00009 -0.00015 0.00364 0.01597 0.00260 139 2PX 0.00032 -0.00061 0.01260 0.02292 0.00707 140 2PY 0.00003 -0.00012 0.00267 0.00827 -0.00071 141 2PZ -0.00001 -0.00033 0.00692 0.01980 0.00306 142 3S 0.00133 0.00086 0.00416 0.02031 0.00519 143 3PX 0.00068 0.00004 0.00366 0.00383 0.00346 144 3PY 0.00015 -0.00021 0.00117 0.00507 0.00105 145 3PZ -0.00015 -0.00007 0.00623 0.01151 0.00182 146 4XX -0.00003 -0.00004 0.00091 -0.00054 0.00047 147 4YY 0.00000 0.00000 -0.00021 -0.00036 -0.00001 148 4ZZ 0.00001 0.00000 -0.00010 -0.00005 0.00006 149 4XY 0.00000 -0.00002 0.00040 0.00053 0.00012 150 4XZ 0.00000 -0.00005 0.00104 0.00157 0.00046 151 4YZ 0.00000 -0.00001 0.00017 0.00030 0.00006 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00000 0.00006 0.00009 0.00011 156 20 H 1S 0.00000 0.00000 -0.00012 -0.00019 0.00000 157 2S 0.00024 0.00018 -0.00233 -0.00273 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00003 0.00008 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 -0.00001 -0.00004 0.00000 162 2PX 0.00000 0.00000 -0.00004 -0.00022 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 165 3S -0.00001 0.00001 -0.00053 -0.00214 0.00000 166 3PX -0.00005 0.00006 -0.00175 -0.00592 -0.00006 167 3PY 0.00000 0.00000 -0.00002 -0.00004 -0.00007 168 3PZ 0.00000 0.00001 -0.00012 -0.00041 -0.00001 169 4XX 0.00000 0.00000 0.00001 0.00010 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00001 0.00002 0.00002 182 3PY 0.00000 0.00000 0.00001 0.00000 0.00002 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 56 57 58 59 60 56 2PZ 0.38429 57 3S 0.00000 0.38036 58 3PX 0.00000 0.00000 0.07246 59 3PY 0.00000 0.00000 0.00000 0.08356 60 3PZ 0.09607 0.00000 0.00000 0.00000 0.08282 61 4XX 0.00000 -0.00436 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00242 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.00464 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 0.00002 0.04029 0.00007 0.05175 0.00002 68 2S 0.00003 0.02457 0.00007 0.04959 0.00002 69 9 C 1S 0.00000 0.00002 0.00000 0.00007 0.00004 70 2S -0.00005 -0.00025 0.00000 -0.00091 -0.00072 71 2PX 0.00000 0.00001 -0.00045 0.00001 -0.00002 72 2PY -0.00023 -0.00111 -0.00002 -0.00116 -0.00264 73 2PZ -0.00007 0.00040 0.00000 0.00225 -0.00064 74 3S -0.00055 -0.00116 -0.00002 -0.00679 -0.00182 75 3PX 0.00000 0.00004 -0.00161 0.00002 -0.00004 76 3PY -0.00225 -0.00295 -0.00004 -0.00387 -0.00540 77 3PZ -0.00048 0.00122 0.00001 0.00292 -0.00065 78 4XX 0.00000 0.00000 0.00000 -0.00007 0.00007 79 4YY 0.00001 0.00001 0.00000 0.00003 -0.00002 80 4ZZ 0.00000 0.00001 0.00000 0.00011 -0.00003 81 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00004 0.00005 0.00000 0.00004 0.00011 84 10 H 1S 0.00000 0.00002 -0.00003 -0.00007 0.00013 85 2S 0.00016 0.00041 -0.00010 0.00002 0.00094 86 11 H 1S 0.00000 0.00000 -0.00003 -0.00008 0.00014 87 2S 0.00013 0.00018 0.00001 -0.00017 0.00108 88 12 C 1S -0.00093 -0.00008 -0.00001 -0.00037 -0.00111 89 2S 0.01959 0.00244 0.00008 0.00297 0.01483 90 2PX 0.00039 -0.00011 0.00270 -0.00003 0.00038 91 2PY 0.01050 0.00203 0.00005 -0.00180 0.00752 92 2PZ 0.05898 0.02074 0.00019 0.00317 0.02190 93 3S 0.02753 -0.01147 0.00017 0.00372 0.02138 94 3PX 0.00028 -0.00023 0.00361 -0.00002 0.00035 95 3PY 0.00662 0.00297 0.00008 -0.00285 0.00547 96 3PZ 0.02678 -0.00106 0.00000 -0.00070 0.00909 97 4XX -0.00057 -0.00091 -0.00001 0.00000 -0.00104 98 4YY -0.00043 -0.00033 0.00000 -0.00031 -0.00064 99 4ZZ 0.00132 0.00261 0.00002 0.00051 0.00091 100 4XY 0.00001 0.00000 0.00007 0.00000 0.00000 101 4XZ 0.00003 0.00001 0.00049 0.00000 0.00001 102 4YZ 0.00123 0.00027 0.00000 0.00032 0.00022 103 13 H 1S -0.00039 -0.00189 0.00005 0.00006 -0.00245 104 2S -0.00574 -0.00705 -0.00094 0.00008 -0.00871 105 14 H 1S -0.00036 -0.00108 -0.00002 0.00009 -0.00310 106 2S -0.00477 -0.00895 -0.00277 -0.00002 -0.00698 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00003 0.00002 -0.00002 -0.00001 109 2PX 0.00000 0.00013 -0.00002 0.00000 -0.00005 110 2PY 0.00000 0.00000 -0.00004 -0.00002 0.00000 111 2PZ 0.00000 -0.00001 0.00002 -0.00001 0.00002 112 3S 0.00000 0.00016 0.00044 -0.00008 -0.00005 113 3PX -0.00001 -0.00022 -0.00009 -0.00039 -0.00012 114 3PY 0.00000 -0.00044 0.00025 0.00000 0.00002 115 3PZ 0.00003 0.00023 0.00018 0.00008 0.00038 116 4XX 0.00000 -0.00005 -0.00003 -0.00004 0.00001 117 4YY 0.00000 -0.00001 0.00001 0.00000 0.00000 118 4ZZ 0.00000 0.00002 0.00000 0.00002 0.00000 119 4XY 0.00000 -0.00001 -0.00002 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 C 1S 0.00000 0.00001 0.00003 0.00002 0.00002 123 2S -0.00002 -0.00067 -0.00070 -0.00096 -0.00038 124 2PX -0.00001 0.00018 -0.00011 0.00089 -0.00021 125 2PY -0.00009 -0.00190 -0.00159 -0.00097 -0.00145 126 2PZ 0.00000 -0.00035 -0.00065 0.00034 0.00001 127 3S 0.00053 -0.00201 -0.00088 -0.00487 0.00070 128 3PX -0.00021 -0.00099 0.00001 -0.00035 -0.00071 129 3PY -0.00028 -0.00603 -0.00188 -0.00341 -0.00188 130 3PZ -0.00022 -0.00071 -0.00097 0.00040 -0.00091 131 4XX 0.00000 -0.00003 0.00002 0.00003 0.00002 132 4YY 0.00000 0.00001 -0.00006 0.00003 -0.00003 133 4ZZ 0.00000 0.00003 0.00005 -0.00003 0.00002 134 4XY 0.00001 0.00005 0.00003 0.00009 0.00004 135 4XZ 0.00000 0.00002 0.00000 0.00005 0.00000 136 4YZ 0.00000 0.00006 0.00007 0.00005 -0.00001 137 17 C 1S -0.00027 0.00033 -0.00038 -0.00011 -0.00049 138 2S 0.00657 0.00343 0.00965 0.00266 0.00610 139 2PX 0.01679 0.01662 0.00565 0.00457 0.01013 140 2PY 0.00325 0.00283 0.00538 -0.00112 0.00330 141 2PZ 0.00208 0.01329 0.01094 0.00294 -0.00282 142 3S 0.00316 -0.01334 0.00883 0.00178 0.00075 143 3PX 0.01023 -0.00538 -0.00129 0.00081 0.00559 144 3PY 0.00285 0.00188 0.00468 -0.00075 0.00312 145 3PZ -0.00098 0.00757 0.00737 0.00105 -0.00222 146 4XX 0.00128 0.00395 -0.00037 0.00098 0.00154 147 4YY -0.00016 -0.00081 -0.00033 -0.00032 -0.00046 148 4ZZ -0.00033 -0.00204 -0.00004 -0.00052 -0.00075 149 4XY 0.00040 0.00022 0.00004 0.00022 0.00014 150 4XZ 0.00004 0.00087 0.00016 0.00020 -0.00006 151 4YZ 0.00002 0.00012 0.00012 0.00006 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00020 -0.00010 -0.00008 0.00000 154 19 H 1S 0.00000 0.00006 0.00009 -0.00001 0.00007 155 2S 0.00012 0.00080 0.00074 0.00018 0.00083 156 20 H 1S -0.00035 -0.00446 -0.00185 -0.00011 -0.00266 157 2S -0.00610 -0.01944 -0.00521 -0.00032 -0.01192 158 21 H 1S 0.00000 0.00006 -0.00001 0.00005 -0.00002 159 2S -0.00003 0.00186 0.00021 0.00090 -0.00054 160 22 O 1S 0.00000 -0.00001 -0.00004 -0.00001 0.00000 161 2S 0.00000 0.00038 0.00046 0.00010 -0.00005 162 2PX 0.00000 -0.00336 -0.00313 -0.00024 -0.00022 163 2PY 0.00000 -0.00008 0.00016 -0.00010 -0.00001 164 2PZ 0.00000 -0.00049 -0.00009 -0.00004 0.00069 165 3S 0.00006 0.00013 0.00011 0.00034 -0.00020 166 3PX -0.00005 -0.01851 -0.01124 -0.00092 -0.00074 167 3PY -0.00001 -0.00037 0.00053 -0.00039 -0.00005 168 3PZ 0.00031 -0.00260 -0.00056 -0.00016 0.00402 169 4XX 0.00000 -0.00007 0.00040 0.00000 0.00001 170 4YY 0.00000 0.00013 -0.00017 0.00000 0.00002 171 4ZZ 0.00000 -0.00002 -0.00006 0.00000 -0.00001 172 4XY 0.00000 0.00002 0.00003 -0.00006 0.00000 173 4XZ 0.00000 -0.00001 0.00001 0.00000 0.00001 174 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00002 0.00000 -0.00002 0.00000 177 2PX 0.00000 -0.00002 0.00002 -0.00007 0.00000 178 2PY 0.00000 -0.00001 0.00007 -0.00001 0.00000 179 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 180 3S 0.00000 -0.00043 -0.00009 -0.00030 -0.00006 181 3PX 0.00000 -0.00017 0.00021 -0.00054 0.00001 182 3PY 0.00000 -0.00025 0.00058 -0.00009 0.00003 183 3PZ 0.00000 -0.00002 0.00000 -0.00006 0.00008 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 187 4XY 0.00000 -0.00001 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 61 62 63 64 65 61 4XX 0.00138 62 4YY -0.00021 0.00181 63 4ZZ -0.00001 -0.00024 0.00141 64 4XY 0.00000 0.00000 0.00000 0.00070 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00115 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00098 0.00743 -0.00103 0.00001 0.00000 68 2S -0.00243 0.00679 -0.00272 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00005 -0.00002 0.00000 0.00000 73 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 74 3S -0.00007 0.00026 -0.00003 0.00000 0.00000 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.00006 0.00052 -0.00031 0.00000 0.00000 77 3PZ -0.00005 0.00001 0.00003 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 0.00001 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 -0.00001 0.00000 0.00000 -0.00001 88 12 C 1S 0.00000 0.00000 -0.00008 0.00000 0.00000 89 2S -0.00025 -0.00022 0.00201 0.00000 0.00002 90 2PX 0.00000 0.00000 0.00004 0.00004 0.00103 91 2PY -0.00003 -0.00001 0.00105 0.00000 0.00001 92 2PZ -0.00063 -0.00028 0.00086 0.00001 0.00004 93 3S -0.00093 -0.00123 0.00357 0.00000 0.00002 94 3PX -0.00001 0.00000 0.00003 0.00004 0.00069 95 3PY -0.00020 -0.00025 0.00079 0.00000 0.00000 96 3PZ -0.00109 -0.00068 0.00095 0.00000 0.00001 97 4XX 0.00001 -0.00001 0.00001 0.00000 0.00000 98 4YY 0.00000 0.00002 -0.00007 0.00000 0.00000 99 4ZZ -0.00001 -0.00006 0.00002 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00003 101 4XZ 0.00000 0.00000 -0.00001 0.00002 -0.00013 102 4YZ -0.00001 0.00000 -0.00004 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00006 0.00000 0.00004 104 2S 0.00015 -0.00015 0.00023 0.00000 0.00022 105 14 H 1S 0.00001 0.00000 0.00003 0.00000 0.00006 106 2S 0.00029 -0.00012 -0.00002 -0.00001 0.00027 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX -0.00001 0.00000 0.00001 -0.00001 0.00000 114 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY -0.00001 0.00004 0.00000 0.00004 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00004 0.00027 -0.00014 0.00004 0.00000 128 3PX -0.00002 0.00001 0.00002 0.00000 0.00000 129 3PY -0.00022 0.00045 -0.00007 0.00010 -0.00002 130 3PZ 0.00005 0.00000 -0.00002 0.00001 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S -0.00003 0.00000 0.00000 -0.00002 -0.00005 138 2S 0.00080 -0.00020 0.00002 0.00044 0.00113 139 2PX -0.00018 -0.00040 -0.00007 0.00049 0.00112 140 2PY 0.00042 -0.00001 0.00015 0.00010 0.00050 141 2PZ 0.00077 -0.00006 -0.00026 0.00052 0.00010 142 3S 0.00138 -0.00103 0.00030 0.00026 0.00072 143 3PX 0.00032 -0.00077 0.00021 0.00004 0.00011 144 3PY 0.00031 -0.00017 0.00000 0.00011 0.00016 145 3PZ 0.00057 -0.00023 -0.00040 0.00013 -0.00005 146 4XX 0.00003 -0.00002 -0.00006 -0.00003 -0.00007 147 4YY -0.00004 0.00002 -0.00002 0.00000 -0.00001 148 4ZZ -0.00001 -0.00002 0.00002 -0.00003 0.00001 149 4XY -0.00003 0.00000 -0.00001 0.00000 0.00003 150 4XZ -0.00008 -0.00002 0.00001 0.00005 0.00005 151 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00005 0.00000 0.00003 157 2S -0.00009 -0.00017 0.00060 -0.00001 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00005 0.00001 -0.00001 0.00000 -0.00001 166 3PX 0.00066 -0.00004 -0.00005 -0.00002 -0.00003 167 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00002 0.00000 0.00000 0.00000 0.00002 169 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4YZ 0.00070 67 8 H 1S 0.00000 0.21652 68 2S 0.00000 0.11510 0.16180 69 9 C 1S 0.00000 0.00000 0.00000 2.05155 70 2S 0.00001 0.00000 0.00007 -0.01179 0.30572 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00006 0.00000 0.00030 0.00000 0.00000 73 2PZ 0.00001 0.00000 0.00005 0.00000 0.00000 74 3S 0.00007 0.00008 0.00120 -0.03474 0.23412 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00018 0.00025 0.00295 0.00000 0.00000 77 3PZ 0.00002 0.00001 0.00022 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00142 0.00027 79 4YY 0.00000 0.00000 0.00000 -0.00122 -0.00379 80 4ZZ 0.00000 0.00000 0.00000 -0.00127 -0.00277 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 -0.00164 0.02752 85 2S -0.00001 0.00000 -0.00014 -0.00073 0.01166 86 11 H 1S 0.00000 0.00000 0.00000 -0.00162 0.02662 87 2S -0.00001 0.00000 -0.00013 -0.00046 0.00824 88 12 C 1S -0.00003 0.00000 0.00011 0.00000 -0.00015 89 2S 0.00061 -0.00011 -0.00185 -0.00015 0.00390 90 2PX 0.00001 0.00000 -0.00003 0.00000 0.00000 91 2PY 0.00015 -0.00026 -0.00413 -0.00114 0.02374 92 2PZ 0.00139 -0.00020 -0.00334 0.00000 0.00000 93 3S 0.00039 -0.00327 -0.01193 0.00019 0.00319 94 3PX 0.00000 -0.00001 -0.00003 0.00000 0.00000 95 3PY 0.00020 -0.00085 -0.00515 -0.00140 0.01955 96 3PZ 0.00028 -0.00221 -0.00749 0.00000 0.00000 97 4XX -0.00002 0.00000 -0.00005 0.00000 -0.00027 98 4YY 0.00000 0.00005 0.00065 -0.00012 0.00264 99 4ZZ -0.00001 -0.00001 -0.00038 0.00000 -0.00023 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ -0.00001 0.00005 0.00014 0.00000 0.00000 103 13 H 1S 0.00000 -0.00001 -0.00036 0.00000 -0.00011 104 2S -0.00002 -0.00044 -0.00162 0.00011 -0.00193 105 14 H 1S 0.00000 -0.00001 -0.00026 0.00000 -0.00013 106 2S -0.00002 -0.00033 -0.00059 0.00014 -0.00227 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 109 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00014 0.00000 -0.00002 113 3PX 0.00000 0.00000 -0.00014 0.00000 0.00003 114 3PY 0.00000 0.00000 -0.00004 0.00000 0.00001 115 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00007 0.00000 -0.00003 124 2PX 0.00000 0.00000 0.00002 0.00000 -0.00004 125 2PY 0.00002 0.00000 0.00033 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00001 0.00000 -0.00012 127 3S 0.00003 0.00008 0.00148 0.00004 -0.00033 128 3PX 0.00001 0.00000 0.00001 0.00003 -0.00062 129 3PY 0.00005 0.00021 0.00285 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00005 0.00012 -0.00094 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S -0.00001 0.00000 0.00013 0.00000 0.00000 138 2S 0.00019 -0.00010 -0.00192 0.00000 0.00000 139 2PX 0.00039 -0.00019 -0.00231 0.00000 0.00000 140 2PY 0.00005 -0.00024 -0.00442 0.00000 0.00000 141 2PZ 0.00006 -0.00004 -0.00066 0.00000 0.00000 142 3S 0.00007 -0.00280 -0.01085 0.00001 -0.00041 143 3PX 0.00011 -0.00200 -0.00476 0.00000 -0.00002 144 3PY 0.00004 -0.00019 -0.00312 0.00000 -0.00008 145 3PZ 0.00000 -0.00057 -0.00206 0.00001 -0.00042 146 4XX 0.00002 0.00000 -0.00019 0.00000 0.00000 147 4YY 0.00000 0.00005 0.00073 0.00000 0.00000 148 4ZZ -0.00001 -0.00001 -0.00023 0.00000 0.00000 149 4XY 0.00000 0.00004 0.00010 0.00000 0.00000 150 4XZ 0.00000 0.00000 -0.00004 0.00000 0.00000 151 4YZ 0.00000 0.00002 0.00007 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 -0.00013 0.00000 0.00007 156 20 H 1S 0.00000 -0.00001 -0.00067 0.00000 0.00000 157 2S -0.00001 -0.00062 -0.00353 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00007 0.00000 0.00001 160 22 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 161 2S 0.00000 0.00000 0.00013 0.00000 0.00000 162 2PX 0.00000 0.00000 -0.00016 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00012 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00138 0.00000 0.00000 166 3PX 0.00000 -0.00012 -0.00100 0.00000 0.00001 167 3PY 0.00000 -0.00003 0.00069 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 170 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 171 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00001 0.00000 -0.00003 181 3PX 0.00000 0.00000 -0.00003 0.00000 -0.00016 182 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 183 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 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 2PX 0.40965 72 2PY 0.00000 0.38291 73 2PZ 0.00000 0.00000 0.38425 74 3S 0.00000 0.00000 0.00000 0.30986 75 3PX 0.10718 0.00000 0.00000 0.00000 0.08762 76 3PY 0.00000 0.09918 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.10488 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00031 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00300 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00130 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.05826 0.01127 0.02659 0.03159 0.03747 85 2S 0.03854 0.00702 0.01757 0.00559 0.03850 86 11 H 1S 0.06788 0.01166 0.01668 0.03375 0.04486 87 2S 0.04339 0.00707 0.01102 0.00498 0.04301 88 12 C 1S 0.00000 -0.00114 0.00000 0.00019 0.00000 89 2S 0.00000 0.02374 0.00000 0.00319 0.00000 90 2PX 0.00006 0.00000 0.00000 0.00000 -0.00062 91 2PY 0.00000 0.07979 0.00000 0.02898 0.00000 92 2PZ 0.00000 0.00000 0.00096 0.00000 0.00000 93 3S 0.00000 0.02898 0.00000 -0.00367 0.00000 94 3PX -0.00062 0.00000 0.00000 0.00000 -0.00173 95 3PY 0.00000 0.03416 0.00000 0.01988 0.00000 96 3PZ 0.00000 0.00000 -0.00070 0.00000 0.00000 97 4XX 0.00000 -0.00062 0.00000 -0.00119 0.00000 98 4YY 0.00000 0.00267 0.00000 0.00383 0.00000 99 4ZZ 0.00000 -0.00070 0.00000 -0.00107 0.00000 100 4XY 0.00121 0.00000 0.00000 0.00000 0.00078 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00109 0.00000 0.00000 103 13 H 1S -0.00010 -0.00033 -0.00005 -0.00158 -0.00070 104 2S -0.00157 -0.00485 -0.00044 -0.00524 -0.00286 105 14 H 1S -0.00011 -0.00033 -0.00001 -0.00225 -0.00082 106 2S -0.00164 -0.00474 -0.00008 -0.00792 -0.00305 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00008 109 2PX 0.00000 0.00000 0.00000 0.00004 -0.00007 110 2PY 0.00000 0.00000 0.00000 0.00003 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.00008 -0.00012 112 3S -0.00015 -0.00001 0.00003 0.00010 -0.00071 113 3PX 0.00015 0.00002 0.00003 0.00066 0.00048 114 3PY 0.00003 0.00000 0.00001 0.00016 0.00002 115 3PZ -0.00021 0.00001 0.00000 -0.00023 -0.00065 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00002 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00002 0.00004 123 2S -0.00004 0.00000 -0.00013 -0.00047 -0.00039 124 2PX -0.00002 0.00000 -0.00018 -0.00064 -0.00003 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ -0.00007 0.00000 -0.00033 -0.00208 0.00028 127 3S -0.00096 0.00000 -0.00021 0.00107 -0.00224 128 3PX -0.00011 0.00000 -0.00236 -0.00118 0.00043 129 3PY 0.00000 0.00006 0.00001 0.00001 0.00001 130 3PZ -0.00098 0.00000 0.00000 -0.00309 -0.00061 131 4XX 0.00000 0.00000 -0.00001 -0.00005 0.00002 132 4YY 0.00000 0.00000 0.00000 -0.00010 -0.00002 133 4ZZ 0.00001 0.00000 0.00008 0.00031 0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00004 0.00002 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 138 2S 0.00000 0.00000 -0.00001 -0.00038 -0.00005 139 2PX 0.00000 0.00000 -0.00001 -0.00028 0.00000 140 2PY 0.00000 0.00000 -0.00001 -0.00026 0.00000 141 2PZ 0.00000 -0.00001 -0.00001 -0.00034 -0.00009 142 3S 0.00012 -0.00008 -0.00118 -0.00470 0.00018 143 3PX 0.00001 -0.00021 -0.00005 -0.00049 -0.00008 144 3PY -0.00016 0.00003 -0.00052 -0.00138 -0.00039 145 3PZ 0.00014 0.00002 -0.00082 -0.00202 0.00019 146 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00001 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 151 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00003 0.00007 154 19 H 1S 0.00000 0.00000 0.00000 0.00006 -0.00001 155 2S 0.00002 0.00001 0.00033 0.00114 -0.00004 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00010 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 -0.00017 -0.00019 159 2S 0.00023 0.00000 0.00000 -0.00134 0.00055 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00001 0.00001 162 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 165 3S 0.00000 0.00000 0.00001 0.00018 0.00005 166 3PX 0.00000 -0.00001 0.00002 0.00043 0.00000 167 3PY -0.00001 0.00000 0.00001 0.00008 -0.00028 168 3PZ 0.00001 0.00000 0.00000 0.00008 0.00024 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00001 0.00001 176 2S 0.00000 0.00000 0.00000 -0.00016 -0.00014 177 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00006 178 2PY 0.00000 0.00000 0.00000 0.00004 0.00006 179 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00023 180 3S -0.00009 0.00000 -0.00013 -0.00149 -0.00094 181 3PX -0.00013 -0.00001 -0.00023 0.00011 -0.00023 182 3PY 0.00000 -0.00001 -0.00002 0.00025 0.00023 183 3PZ -0.00020 -0.00001 0.00004 0.00008 -0.00115 184 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 185 4YY 0.00000 0.00000 0.00000 0.00002 0.00001 186 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.08595 77 3PZ 0.00000 0.09998 78 4XX 0.00000 0.00000 0.00113 79 4YY 0.00000 0.00000 -0.00014 0.00126 80 4ZZ 0.00000 0.00000 -0.00002 -0.00011 0.00093 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00783 0.01814 0.00202 -0.00082 -0.00020 85 2S 0.00728 0.01814 0.00215 -0.00137 -0.00004 86 11 H 1S 0.00741 0.01208 0.00315 -0.00086 -0.00063 87 2S 0.00586 0.01042 0.00324 -0.00139 -0.00104 88 12 C 1S -0.00140 0.00000 0.00000 -0.00012 0.00000 89 2S 0.01955 0.00000 -0.00027 0.00264 -0.00023 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.03416 0.00000 -0.00062 0.00267 -0.00070 92 2PZ 0.00000 -0.00070 0.00000 0.00000 0.00000 93 3S 0.01988 0.00000 -0.00119 0.00383 -0.00107 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.01441 0.00000 -0.00119 0.00192 -0.00172 96 3PZ 0.00000 -0.00426 0.00000 0.00000 0.00000 97 4XX -0.00119 0.00000 0.00001 -0.00001 0.00000 98 4YY 0.00192 0.00000 -0.00001 -0.00002 -0.00002 99 4ZZ -0.00172 0.00000 0.00000 -0.00002 0.00001 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00075 0.00000 0.00000 0.00000 103 13 H 1S -0.00246 -0.00059 0.00000 0.00002 0.00000 104 2S -0.00789 -0.00114 0.00007 -0.00009 0.00013 105 14 H 1S -0.00266 -0.00026 0.00000 0.00002 0.00000 106 2S -0.00848 -0.00010 0.00006 -0.00014 0.00015 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00004 0.00000 0.00000 0.00000 109 2PX -0.00001 0.00007 0.00000 0.00000 0.00000 110 2PY -0.00001 0.00003 0.00000 0.00000 0.00000 111 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 112 3S -0.00002 0.00027 0.00000 0.00000 0.00000 113 3PX 0.00007 0.00041 0.00000 0.00000 0.00000 114 3PY -0.00003 0.00018 0.00000 0.00000 0.00000 115 3PZ 0.00011 -0.00009 0.00000 0.00000 0.00000 116 4XX 0.00001 0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00001 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 C 1S 0.00000 0.00009 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00177 0.00000 0.00000 0.00001 124 2PX 0.00000 -0.00176 0.00000 0.00000 0.00002 125 2PY 0.00017 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00438 0.00000 0.00000 0.00003 127 3S -0.00001 0.00054 0.00002 -0.00006 0.00012 128 3PX 0.00000 -0.00240 0.00004 -0.00003 0.00005 129 3PY 0.00073 0.00001 0.00000 0.00000 0.00000 130 3PZ -0.00001 -0.00152 -0.00003 -0.00008 0.00021 131 4XX 0.00000 -0.00050 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00009 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00099 0.00000 0.00000 0.00000 134 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 136 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 138 2S -0.00004 -0.00026 0.00000 0.00000 0.00000 139 2PX -0.00011 -0.00023 0.00000 0.00000 0.00000 140 2PY 0.00005 -0.00036 0.00000 0.00000 0.00000 141 2PZ -0.00026 -0.00011 0.00000 0.00000 0.00000 142 3S -0.00034 -0.00464 0.00003 0.00001 -0.00004 143 3PX -0.00064 -0.00019 0.00001 -0.00001 0.00000 144 3PY -0.00007 -0.00135 0.00001 0.00003 -0.00005 145 3PZ -0.00013 -0.00161 0.00003 -0.00001 -0.00001 146 4XX -0.00002 0.00004 0.00000 0.00000 0.00000 147 4YY 0.00003 -0.00004 0.00000 0.00000 0.00000 148 4ZZ -0.00003 0.00001 0.00000 0.00000 0.00000 149 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XZ -0.00001 -0.00002 0.00000 0.00000 0.00000 151 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00003 0.00000 0.00000 0.00000 154 19 H 1S 0.00001 0.00027 0.00000 0.00000 0.00000 155 2S 0.00006 0.00367 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00002 -0.00007 0.00000 0.00000 0.00000 158 21 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 159 2S -0.00011 0.00000 0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 0.00001 0.00000 0.00000 0.00000 162 2PX -0.00002 0.00001 0.00000 0.00000 0.00000 163 2PY -0.00001 0.00003 0.00000 0.00000 0.00000 164 2PZ -0.00002 -0.00002 0.00000 0.00000 0.00000 165 3S -0.00001 0.00028 0.00000 0.00000 0.00000 166 3PX -0.00031 0.00013 0.00000 0.00000 0.00000 167 3PY -0.00005 0.00033 0.00000 0.00000 0.00000 168 3PZ -0.00015 -0.00010 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 176 2S -0.00001 -0.00009 0.00000 0.00000 0.00000 177 2PX -0.00007 0.00038 0.00000 0.00000 0.00000 178 2PY -0.00002 -0.00003 0.00000 0.00000 0.00000 179 2PZ -0.00009 0.00052 0.00000 0.00000 0.00000 180 3S -0.00002 -0.00126 0.00001 0.00000 -0.00001 181 3PX -0.00035 0.00212 0.00002 0.00000 -0.00002 182 3PY -0.00017 -0.00024 0.00000 0.00000 0.00000 183 3PZ -0.00046 0.00220 0.00001 0.00000 -0.00001 184 4XX -0.00001 0.00002 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 187 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00089 82 4XZ 0.00000 0.00132 83 4YZ 0.00000 0.00000 0.00084 84 10 H 1S 0.00126 0.00282 0.00064 0.21436 85 2S 0.00030 0.00065 0.00013 0.11255 0.15412 86 11 H 1S 0.00152 0.00210 0.00042 -0.00048 -0.00727 87 2S 0.00035 0.00052 0.00008 -0.00731 -0.02043 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00011 89 2S 0.00000 0.00000 0.00000 -0.00011 -0.00193 90 2PX 0.00121 0.00000 0.00000 -0.00010 -0.00157 91 2PY 0.00000 0.00000 0.00000 -0.00033 -0.00485 92 2PZ 0.00000 0.00000 0.00109 -0.00005 -0.00044 93 3S 0.00000 0.00000 0.00000 -0.00158 -0.00524 94 3PX 0.00078 0.00000 0.00000 -0.00070 -0.00286 95 3PY 0.00000 0.00000 0.00000 -0.00246 -0.00789 96 3PZ 0.00000 0.00000 0.00075 -0.00059 -0.00114 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00007 98 4YY 0.00000 0.00000 0.00000 0.00002 -0.00009 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00013 100 4XY -0.00016 0.00000 0.00000 0.00005 0.00024 101 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 102 4YZ 0.00000 0.00000 -0.00011 0.00002 0.00009 103 13 H 1S 0.00005 0.00000 0.00002 -0.00004 -0.00176 104 2S 0.00024 -0.00003 0.00009 -0.00176 -0.00777 105 14 H 1S 0.00005 0.00000 0.00001 0.00000 0.00038 106 2S 0.00025 -0.00002 0.00005 0.00036 0.00360 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00003 113 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00009 124 2PX 0.00000 0.00001 0.00000 0.00000 0.00014 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 126 2PZ 0.00000 0.00005 0.00000 0.00000 0.00022 127 3S 0.00000 0.00011 0.00000 0.00005 0.00092 128 3PX 0.00000 0.00002 0.00000 0.00013 0.00142 129 3PY -0.00001 0.00000 -0.00003 0.00002 0.00018 130 3PZ 0.00000 0.00018 0.00000 0.00006 0.00116 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00001 -0.00001 0.00001 0.00000 0.00009 143 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00008 144 3PY 0.00001 0.00001 0.00001 0.00001 0.00012 145 3PZ -0.00001 0.00000 0.00002 0.00000 0.00004 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00001 0.00000 0.00000 -0.00013 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 180 3S 0.00000 0.00000 0.00000 0.00000 0.00003 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00007 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 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 0.10990 0.15913 88 12 C 1S 0.00000 0.00014 2.05155 89 2S -0.00013 -0.00227 -0.01179 0.30572 90 2PX -0.00011 -0.00164 0.00000 0.00000 0.40965 91 2PY -0.00033 -0.00474 0.00000 0.00000 0.00000 92 2PZ -0.00001 -0.00008 0.00000 0.00000 0.00000 93 3S -0.00225 -0.00792 -0.03474 0.23412 0.00000 94 3PX -0.00082 -0.00305 0.00000 0.00000 0.10718 95 3PY -0.00266 -0.00848 0.00000 0.00000 0.00000 96 3PZ -0.00026 -0.00010 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00006 -0.00142 0.00027 0.00000 98 4YY 0.00002 -0.00014 -0.00122 -0.00379 0.00000 99 4ZZ 0.00000 0.00015 -0.00127 -0.00277 0.00000 100 4XY 0.00005 0.00025 0.00000 0.00000 0.00000 101 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 102 4YZ 0.00001 0.00005 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00036 -0.00164 0.02752 0.05826 104 2S 0.00038 0.00360 -0.00073 0.01166 0.03854 105 14 H 1S -0.00003 -0.00157 -0.00162 0.02662 0.06788 106 2S -0.00157 -0.00772 -0.00046 0.00824 0.04339 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.00011 0.00000 0.00000 0.00000 110 2PY 0.00000 -0.00008 0.00000 0.00000 0.00000 111 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 112 3S -0.00015 -0.00086 0.00000 -0.00002 -0.00015 113 3PX 0.00011 0.00032 0.00000 0.00003 0.00015 114 3PY 0.00003 0.00043 0.00000 0.00001 0.00003 115 3PZ -0.00029 -0.00020 0.00000 -0.00003 -0.00021 116 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00030 0.00000 0.00000 0.00000 124 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 125 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 126 2PZ -0.00001 -0.00107 0.00000 0.00000 0.00000 127 3S -0.00043 -0.00290 0.00001 -0.00041 0.00012 128 3PX -0.00003 -0.00002 0.00000 -0.00002 0.00001 129 3PY -0.00004 -0.00004 0.00000 -0.00008 -0.00016 130 3PZ -0.00086 -0.00429 0.00001 -0.00042 0.00014 131 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00007 0.00000 -0.00003 -0.00004 139 2PX 0.00000 0.00001 0.00000 -0.00004 -0.00002 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00008 0.00000 -0.00012 -0.00007 142 3S 0.00007 0.00151 0.00004 -0.00033 -0.00096 143 3PX 0.00001 0.00004 0.00003 -0.00062 -0.00011 144 3PY -0.00003 -0.00008 0.00000 0.00000 0.00000 145 3PZ 0.00008 0.00096 0.00012 -0.00094 -0.00098 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00001 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00014 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 155 2S 0.00000 0.00023 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00003 0.00000 0.00007 0.00002 158 21 H 1S -0.00001 -0.00019 0.00000 0.00000 0.00000 159 2S 0.00048 -0.00016 0.00000 0.00001 0.00023 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00005 0.00000 -0.00003 -0.00009 166 3PX 0.00000 -0.00024 0.00000 -0.00016 -0.00013 167 3PY 0.00000 0.00013 0.00000 -0.00001 0.00000 168 3PZ 0.00000 -0.00022 0.00000 -0.00008 -0.00020 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 -0.00001 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 0.00097 0.00000 0.00000 0.00000 180 3S 0.00001 0.00157 0.00000 0.00000 0.00000 181 3PX 0.00003 0.00228 0.00000 0.00001 0.00000 182 3PY 0.00000 0.00001 0.00000 0.00000 -0.00001 183 3PZ -0.00020 0.00524 0.00000 0.00000 0.00001 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 2PY 0.38291 92 2PZ 0.00000 0.38425 93 3S 0.00000 0.00000 0.30986 94 3PX 0.00000 0.00000 0.00000 0.08762 95 3PY 0.09918 0.00000 0.00000 0.00000 0.08595 96 3PZ 0.00000 0.10488 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00031 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00300 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00130 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.01127 0.02659 0.03159 0.03747 0.00783 104 2S 0.00702 0.01757 0.00559 0.03850 0.00728 105 14 H 1S 0.01166 0.01668 0.03375 0.04486 0.00741 106 2S 0.00707 0.01102 0.00498 0.04301 0.00586 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00008 0.00001 109 2PX 0.00000 0.00000 0.00004 -0.00007 -0.00001 110 2PY 0.00000 0.00000 0.00003 0.00000 -0.00001 111 2PZ 0.00000 0.00000 -0.00008 -0.00012 0.00002 112 3S -0.00001 0.00003 0.00010 -0.00071 -0.00002 113 3PX 0.00002 0.00003 0.00066 0.00048 0.00007 114 3PY 0.00000 0.00001 0.00016 0.00002 -0.00003 115 3PZ 0.00001 0.00000 -0.00023 -0.00065 0.00011 116 4XX 0.00000 0.00000 0.00001 0.00002 0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 -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 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2S 0.00000 -0.00001 -0.00038 -0.00005 -0.00004 124 2PX 0.00000 -0.00001 -0.00028 0.00000 -0.00011 125 2PY 0.00000 -0.00001 -0.00026 0.00000 0.00005 126 2PZ -0.00001 -0.00001 -0.00034 -0.00009 -0.00026 127 3S -0.00008 -0.00118 -0.00470 0.00018 -0.00034 128 3PX -0.00021 -0.00005 -0.00049 -0.00008 -0.00064 129 3PY 0.00003 -0.00052 -0.00138 -0.00039 -0.00007 130 3PZ 0.00002 -0.00082 -0.00202 0.00019 -0.00013 131 4XX 0.00000 0.00000 0.00001 0.00000 -0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 133 4ZZ 0.00000 0.00000 0.00002 0.00001 -0.00003 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 136 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00002 0.00004 0.00000 138 2S 0.00000 -0.00013 -0.00047 -0.00039 0.00000 139 2PX 0.00000 -0.00018 -0.00064 -0.00003 0.00000 140 2PY 0.00001 0.00000 0.00000 0.00000 0.00017 141 2PZ 0.00000 -0.00033 -0.00208 0.00028 0.00000 142 3S 0.00000 -0.00021 0.00107 -0.00224 -0.00001 143 3PX 0.00000 -0.00236 -0.00118 0.00043 0.00000 144 3PY 0.00006 0.00001 0.00001 0.00001 0.00073 145 3PZ 0.00000 0.00000 -0.00309 -0.00061 -0.00001 146 4XX 0.00000 -0.00001 -0.00005 0.00002 0.00000 147 4YY 0.00000 0.00000 -0.00010 -0.00002 0.00000 148 4ZZ 0.00000 0.00008 0.00031 0.00001 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XZ 0.00000 0.00004 0.00002 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00003 0.00007 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00010 0.00002 -0.00002 156 20 H 1S 0.00000 0.00000 0.00006 -0.00001 0.00001 157 2S 0.00001 0.00033 0.00114 -0.00004 0.00006 158 21 H 1S 0.00000 0.00000 -0.00017 -0.00019 0.00001 159 2S 0.00000 0.00000 -0.00134 0.00055 -0.00011 160 22 O 1S 0.00000 0.00000 0.00001 0.00001 0.00000 161 2S 0.00000 0.00000 -0.00016 -0.00014 -0.00001 162 2PX 0.00000 0.00000 -0.00001 -0.00006 -0.00007 163 2PY 0.00000 0.00000 0.00004 0.00006 -0.00002 164 2PZ 0.00000 0.00000 0.00000 -0.00023 -0.00009 165 3S 0.00000 -0.00013 -0.00149 -0.00094 -0.00002 166 3PX -0.00001 -0.00023 0.00011 -0.00023 -0.00035 167 3PY -0.00001 -0.00002 0.00025 0.00023 -0.00017 168 3PZ -0.00001 0.00004 0.00008 -0.00115 -0.00046 169 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 170 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 173 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00001 0.00001 0.00001 177 2PX 0.00000 0.00000 0.00003 0.00000 -0.00002 178 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00001 179 2PZ 0.00000 0.00000 0.00000 0.00003 -0.00002 180 3S 0.00000 0.00001 0.00018 0.00005 -0.00001 181 3PX -0.00001 0.00002 0.00043 0.00000 -0.00031 182 3PY 0.00000 0.00001 0.00008 -0.00028 -0.00005 183 3PZ 0.00000 0.00000 0.00008 0.00024 -0.00015 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 3PZ 0.09998 97 4XX 0.00000 0.00113 98 4YY 0.00000 -0.00014 0.00126 99 4ZZ 0.00000 -0.00002 -0.00011 0.00093 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00089 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.01814 0.00202 -0.00082 -0.00020 0.00126 104 2S 0.01814 0.00215 -0.00137 -0.00004 0.00030 105 14 H 1S 0.01208 0.00315 -0.00086 -0.00063 0.00152 106 2S 0.01042 0.00324 -0.00139 -0.00104 0.00035 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00004 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00007 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00027 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00041 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00018 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00009 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.00001 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 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 123 2S -0.00026 0.00000 0.00000 0.00000 0.00000 124 2PX -0.00023 0.00000 0.00000 0.00000 0.00000 125 2PY -0.00036 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00011 0.00000 0.00000 0.00000 0.00000 127 3S -0.00464 0.00003 0.00001 -0.00004 -0.00001 128 3PX -0.00019 0.00001 -0.00001 0.00000 0.00000 129 3PY -0.00135 0.00001 0.00003 -0.00005 0.00001 130 3PZ -0.00161 0.00003 -0.00001 -0.00001 -0.00001 131 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 132 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 136 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00009 0.00000 0.00000 0.00000 0.00000 138 2S -0.00177 0.00000 0.00000 0.00001 0.00000 139 2PX -0.00176 0.00000 0.00000 0.00002 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00438 0.00000 0.00000 0.00003 0.00000 142 3S 0.00054 0.00002 -0.00006 0.00012 0.00000 143 3PX -0.00240 0.00004 -0.00003 0.00005 0.00000 144 3PY 0.00001 0.00000 0.00000 0.00000 -0.00001 145 3PZ -0.00152 -0.00003 -0.00008 0.00021 0.00000 146 4XX -0.00050 0.00000 0.00000 0.00000 0.00000 147 4YY -0.00009 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00099 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00003 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00007 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00027 0.00000 0.00000 0.00000 0.00000 157 2S 0.00367 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00001 0.00000 0.00000 0.00000 160 22 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 161 2S -0.00009 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00038 0.00000 0.00000 0.00000 0.00000 163 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00052 0.00000 0.00000 0.00000 0.00000 165 3S -0.00126 0.00001 0.00000 -0.00001 0.00000 166 3PX 0.00212 0.00002 0.00000 -0.00002 0.00000 167 3PY -0.00024 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00220 0.00001 0.00000 -0.00001 0.00000 169 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 170 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00001 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 179 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 180 3S 0.00028 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00013 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00033 0.00000 0.00000 0.00000 0.00000 183 3PZ -0.00010 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 101 102 103 104 105 101 4XZ 0.00132 102 4YZ 0.00000 0.00084 103 13 H 1S 0.00282 0.00064 0.21436 104 2S 0.00065 0.00013 0.11255 0.15412 105 14 H 1S 0.00210 0.00042 -0.00048 -0.00727 0.21376 106 2S 0.00052 0.00008 -0.00731 -0.02043 0.10990 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00003 -0.00015 113 3PX 0.00000 0.00000 0.00000 -0.00002 0.00011 114 3PY 0.00000 0.00000 0.00000 -0.00001 0.00003 115 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00029 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 0.00001 0.00000 0.00009 0.00007 128 3PX 0.00000 -0.00001 0.00000 -0.00008 0.00001 129 3PY 0.00001 0.00001 0.00001 0.00012 -0.00003 130 3PZ 0.00000 0.00002 0.00000 0.00004 0.00008 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 0.00009 0.00000 139 2PX 0.00001 0.00000 0.00000 0.00014 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 141 2PZ 0.00005 0.00000 0.00000 0.00022 -0.00001 142 3S 0.00011 0.00000 0.00005 0.00092 -0.00043 143 3PX 0.00002 0.00000 0.00013 0.00142 -0.00003 144 3PY 0.00000 -0.00003 0.00002 0.00018 -0.00004 145 3PZ 0.00018 0.00000 0.00006 0.00116 -0.00086 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 0.00000 -0.00013 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 159 2S 0.00000 0.00000 0.00000 0.00000 0.00048 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 165 3S 0.00000 0.00000 0.00000 0.00003 0.00001 166 3PX 0.00000 0.00000 0.00000 0.00007 0.00003 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00007 -0.00020 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.15913 107 15 C 1S 0.00000 2.05011 108 2S -0.00011 -0.01437 0.34381 109 2PX -0.00011 0.00000 0.00000 0.41776 110 2PY -0.00008 0.00000 0.00000 0.00000 0.29228 111 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 112 3S -0.00086 -0.02830 0.21410 0.00000 0.00000 113 3PX 0.00032 0.00000 0.00000 0.08914 0.00000 114 3PY 0.00043 0.00000 0.00000 0.00000 0.04383 115 3PZ -0.00020 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00002 -0.00140 0.00026 0.00000 0.00000 117 4YY 0.00002 -0.00102 -0.00768 0.00000 0.00000 118 4ZZ -0.00003 -0.00139 -0.00012 0.00000 0.00000 119 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00007 0.00000 -0.00008 -0.00028 -0.00001 124 2PX 0.00001 0.00000 -0.00018 -0.00050 -0.00032 125 2PY 0.00000 0.00000 -0.00014 -0.00016 0.00001 126 2PZ 0.00008 0.00000 -0.00007 -0.00025 -0.00016 127 3S 0.00151 0.00005 -0.00058 -0.00271 0.00053 128 3PX 0.00004 0.00009 -0.00088 -0.00162 -0.00229 129 3PY -0.00008 0.00007 -0.00115 -0.00041 -0.00054 130 3PZ 0.00096 0.00003 -0.00001 -0.00105 -0.00062 131 4XX 0.00000 0.00000 0.00000 0.00004 -0.00002 132 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 133 4ZZ 0.00000 0.00000 0.00001 0.00002 0.00002 134 4XY 0.00000 0.00000 0.00002 0.00005 0.00001 135 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 137 17 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 138 2S -0.00030 0.00000 -0.00008 -0.00028 -0.00001 139 2PX -0.00003 0.00000 -0.00018 -0.00050 -0.00032 140 2PY -0.00003 0.00000 -0.00014 -0.00016 0.00001 141 2PZ -0.00107 0.00000 -0.00007 -0.00025 -0.00016 142 3S -0.00290 0.00005 -0.00058 -0.00271 0.00053 143 3PX -0.00002 0.00009 -0.00088 -0.00162 -0.00229 144 3PY -0.00004 0.00007 -0.00115 -0.00041 -0.00054 145 3PZ -0.00429 0.00003 -0.00001 -0.00105 -0.00062 146 4XX -0.00003 0.00000 0.00000 0.00004 -0.00002 147 4YY 0.00002 0.00000 -0.00001 -0.00002 0.00000 148 4ZZ 0.00005 0.00000 0.00001 0.00002 0.00002 149 4XY 0.00000 0.00000 0.00002 0.00005 0.00001 150 4XZ -0.00001 0.00000 0.00000 0.00002 0.00000 151 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 152 18 H 1S 0.00000 -0.00190 0.03401 0.09211 0.00000 153 2S 0.00014 -0.00136 0.01967 0.05404 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00003 -0.00001 0.00021 0.00022 0.00019 156 20 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 157 2S 0.00023 -0.00001 0.00021 0.00022 0.00019 158 21 H 1S -0.00019 -0.00190 0.03323 0.00326 0.00000 159 2S -0.00016 -0.00095 0.01522 0.00269 0.00000 160 22 O 1S -0.00001 0.00000 -0.00001 -0.00012 -0.00038 161 2S 0.00011 -0.00001 0.00007 0.00255 0.00765 162 2PX 0.00032 -0.00004 0.00229 0.00006 0.00946 163 2PY 0.00000 -0.00019 0.01170 0.01140 0.02232 164 2PZ 0.00097 -0.00004 0.00227 0.00203 0.00991 165 3S 0.00157 0.00096 -0.01536 0.00266 0.00706 166 3PX 0.00228 -0.00026 0.00275 -0.00323 0.00883 167 3PY 0.00001 -0.00279 0.02830 0.01568 0.01990 168 3PZ 0.00524 -0.00034 0.00333 0.00149 0.01211 169 4XX -0.00002 0.00000 -0.00005 -0.00011 -0.00039 170 4YY -0.00007 -0.00014 0.00259 0.00183 0.00164 171 4ZZ 0.00003 0.00000 0.00003 0.00008 -0.00001 172 4XY 0.00000 -0.00006 0.00068 0.00002 0.00025 173 4XZ 0.00003 -0.00001 0.00012 0.00001 0.00012 174 4YZ 0.00000 -0.00007 0.00083 0.00054 0.00082 175 23 O 1S 0.00000 0.00000 -0.00001 -0.00012 -0.00038 176 2S 0.00000 -0.00001 0.00007 0.00255 0.00765 177 2PX -0.00001 -0.00004 0.00229 0.00006 0.00946 178 2PY 0.00001 -0.00019 0.01170 0.01140 0.02232 179 2PZ -0.00002 -0.00004 0.00227 0.00203 0.00991 180 3S -0.00005 0.00096 -0.01536 0.00266 0.00706 181 3PX -0.00024 -0.00026 0.00275 -0.00323 0.00883 182 3PY 0.00013 -0.00279 0.02830 0.01568 0.01990 183 3PZ -0.00022 -0.00034 0.00333 0.00149 0.01211 184 4XX 0.00000 0.00000 -0.00005 -0.00011 -0.00039 185 4YY 0.00000 -0.00014 0.00259 0.00183 0.00164 186 4ZZ 0.00000 0.00000 0.00003 0.00008 -0.00001 187 4XY 0.00000 -0.00006 0.00068 0.00002 0.00025 188 4XZ 0.00000 -0.00001 0.00012 0.00001 0.00012 189 4YZ 0.00000 -0.00007 0.00083 0.00054 0.00082 111 112 113 114 115 111 2PZ 0.42093 112 3S 0.00000 0.23607 113 3PX 0.00000 0.00000 0.06442 114 3PY 0.00000 0.00000 0.00000 0.03167 115 3PZ 0.07683 0.00000 0.00000 0.00000 0.06025 116 4XX 0.00000 0.00138 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00777 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00165 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 C 1S 0.00000 0.00007 0.00018 0.00001 0.00007 123 2S -0.00010 -0.00069 -0.00221 -0.00016 -0.00085 124 2PX -0.00027 -0.00165 -0.00130 -0.00201 -0.00184 125 2PY -0.00010 -0.00130 -0.00115 0.00000 -0.00069 126 2PZ -0.00003 -0.00085 -0.00139 -0.00117 0.00001 127 3S -0.00102 0.00005 -0.00510 0.00083 -0.00241 128 3PX -0.00193 -0.00142 -0.00187 -0.00293 -0.00029 129 3PY -0.00021 -0.00299 -0.00112 -0.00013 -0.00089 130 3PZ 0.00004 -0.00029 -0.00131 -0.00101 0.00002 131 4XX 0.00001 -0.00017 -0.00003 -0.00029 0.00027 132 4YY -0.00001 -0.00012 -0.00021 0.00002 -0.00010 133 4ZZ 0.00001 0.00020 0.00035 0.00016 -0.00005 134 4XY 0.00003 0.00009 0.00009 -0.00004 0.00006 135 4XZ 0.00001 -0.00007 0.00005 -0.00005 -0.00003 136 4YZ 0.00000 0.00003 0.00004 -0.00002 0.00001 137 17 C 1S 0.00000 0.00007 0.00018 0.00001 0.00007 138 2S -0.00010 -0.00069 -0.00221 -0.00016 -0.00085 139 2PX -0.00027 -0.00165 -0.00130 -0.00201 -0.00184 140 2PY -0.00010 -0.00130 -0.00115 0.00000 -0.00069 141 2PZ -0.00003 -0.00085 -0.00139 -0.00117 0.00001 142 3S -0.00102 0.00005 -0.00510 0.00083 -0.00241 143 3PX -0.00193 -0.00142 -0.00187 -0.00293 -0.00029 144 3PY -0.00021 -0.00299 -0.00112 -0.00013 -0.00089 145 3PZ 0.00004 -0.00029 -0.00131 -0.00101 0.00002 146 4XX 0.00001 -0.00017 -0.00003 -0.00029 0.00027 147 4YY -0.00001 -0.00012 -0.00021 0.00002 -0.00010 148 4ZZ 0.00001 0.00020 0.00035 0.00016 -0.00005 149 4XY 0.00003 0.00009 0.00009 -0.00004 0.00006 150 4XZ 0.00001 -0.00007 0.00005 -0.00005 -0.00003 151 4YZ 0.00000 0.00003 0.00004 -0.00002 0.00001 152 18 H 1S 0.00886 0.03968 0.04724 0.00000 0.00080 153 2S 0.00624 0.02550 0.03976 0.00000 -0.00022 154 19 H 1S 0.00000 0.00016 0.00019 0.00022 -0.00001 155 2S 0.00029 0.00153 0.00150 0.00139 -0.00007 156 20 H 1S 0.00000 0.00016 0.00019 0.00022 -0.00001 157 2S 0.00029 0.00153 0.00150 0.00139 -0.00007 158 21 H 1S 0.09654 0.04257 0.00096 0.00000 0.03934 159 2S 0.06039 0.02352 0.00077 0.00000 0.02383 160 22 O 1S -0.00010 0.00104 0.00014 -0.00015 0.00009 161 2S 0.00197 -0.01578 -0.00160 0.00057 -0.00095 162 2PX 0.00198 0.00136 -0.00035 0.00427 0.00230 163 2PY 0.00994 0.00991 0.00496 0.00077 0.00424 164 2PZ -0.00015 0.00209 0.00193 0.00593 0.00334 165 3S 0.00245 -0.06232 -0.00516 -0.00340 -0.00442 166 3PX 0.00126 0.00050 -0.00035 0.00474 0.00367 167 3PY 0.01435 0.02220 0.00786 -0.00002 0.00688 168 3PZ -0.00452 0.00280 0.00280 0.00940 0.00999 169 4XX -0.00001 0.00015 -0.00037 -0.00033 -0.00018 170 4YY 0.00158 0.00286 0.00095 0.00020 0.00089 171 4ZZ -0.00006 0.00055 0.00013 0.00038 -0.00016 172 4XY 0.00033 0.00024 0.00014 0.00004 0.00010 173 4XZ 0.00002 0.00002 0.00006 -0.00001 0.00002 174 4YZ 0.00003 0.00031 0.00012 0.00006 0.00025 175 23 O 1S -0.00010 0.00104 0.00014 -0.00015 0.00009 176 2S 0.00197 -0.01578 -0.00160 0.00057 -0.00095 177 2PX 0.00198 0.00136 -0.00035 0.00427 0.00230 178 2PY 0.00994 0.00991 0.00496 0.00077 0.00424 179 2PZ -0.00015 0.00209 0.00193 0.00593 0.00334 180 3S 0.00245 -0.06232 -0.00516 -0.00340 -0.00442 181 3PX 0.00126 0.00050 -0.00035 0.00474 0.00367 182 3PY 0.01435 0.02220 0.00786 -0.00002 0.00688 183 3PZ -0.00452 0.00280 0.00280 0.00940 0.00999 184 4XX -0.00001 0.00015 -0.00037 -0.00033 -0.00018 185 4YY 0.00158 0.00286 0.00095 0.00020 0.00089 186 4ZZ -0.00006 0.00055 0.00013 0.00038 -0.00016 187 4XY 0.00033 0.00024 0.00014 0.00004 0.00010 188 4XZ 0.00002 0.00002 0.00006 -0.00001 0.00002 189 4YZ 0.00003 0.00031 0.00012 0.00006 0.00025 116 117 118 119 120 116 4XX 0.00297 117 4YY -0.00035 0.00349 118 4ZZ -0.00051 -0.00049 0.00343 119 4XY 0.00000 0.00000 0.00000 0.00247 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00111 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00003 -0.00001 0.00000 0.00001 0.00000 124 2PX 0.00012 -0.00005 0.00003 0.00003 0.00004 125 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 126 2PZ 0.00006 -0.00002 0.00001 0.00001 0.00001 127 3S 0.00027 -0.00016 -0.00002 0.00004 -0.00008 128 3PX 0.00013 -0.00063 0.00064 -0.00011 0.00005 129 3PY 0.00000 0.00006 -0.00006 -0.00004 0.00001 130 3PZ 0.00040 -0.00018 -0.00004 -0.00001 0.00000 131 4XX 0.00000 0.00000 0.00001 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00003 -0.00001 0.00000 0.00001 0.00000 139 2PX 0.00012 -0.00005 0.00003 0.00003 0.00004 140 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 141 2PZ 0.00006 -0.00002 0.00001 0.00001 0.00001 142 3S 0.00027 -0.00016 -0.00002 0.00004 -0.00008 143 3PX 0.00013 -0.00063 0.00064 -0.00011 0.00005 144 3PY 0.00000 0.00006 -0.00006 -0.00004 0.00001 145 3PZ 0.00040 -0.00018 -0.00004 -0.00001 0.00000 146 4XX 0.00000 0.00000 0.00001 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00789 -0.00135 -0.00152 0.00000 0.00138 153 2S 0.00794 -0.00241 -0.00483 0.00000 0.00027 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00002 -0.00005 0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00002 -0.00005 0.00001 0.00000 158 21 H 1S -0.00139 -0.00150 0.00909 0.00000 0.00036 159 2S -0.00544 -0.00366 0.01070 0.00000 0.00002 160 22 O 1S 0.00001 -0.00007 0.00001 -0.00004 -0.00001 161 2S -0.00028 0.00184 -0.00018 0.00090 0.00021 162 2PX -0.00001 0.00141 0.00020 -0.00010 0.00001 163 2PY 0.00012 -0.00042 0.00001 0.00222 0.00089 164 2PZ 0.00031 0.00154 0.00006 0.00135 -0.00002 165 3S -0.00152 0.00593 -0.00139 0.00067 0.00011 166 3PX -0.00101 0.00185 0.00098 0.00046 -0.00003 167 3PY 0.00058 -0.00081 0.00005 0.00097 0.00060 168 3PZ 0.00126 0.00242 -0.00133 0.00095 0.00013 169 4XX 0.00003 -0.00012 -0.00002 0.00000 0.00000 170 4YY 0.00000 -0.00006 0.00002 0.00012 0.00013 171 4ZZ -0.00003 -0.00005 0.00002 -0.00002 0.00000 172 4XY 0.00000 0.00009 0.00000 -0.00001 0.00000 173 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00009 0.00000 0.00011 0.00000 175 23 O 1S 0.00001 -0.00007 0.00001 -0.00004 -0.00001 176 2S -0.00028 0.00184 -0.00018 0.00090 0.00021 177 2PX -0.00001 0.00141 0.00020 -0.00010 0.00001 178 2PY 0.00012 -0.00042 0.00001 0.00222 0.00089 179 2PZ 0.00031 0.00154 0.00006 0.00135 -0.00002 180 3S -0.00152 0.00593 -0.00139 0.00067 0.00011 181 3PX -0.00101 0.00185 0.00098 0.00046 -0.00003 182 3PY 0.00058 -0.00081 0.00005 0.00097 0.00060 183 3PZ 0.00126 0.00242 -0.00133 0.00095 0.00013 184 4XX 0.00003 -0.00012 -0.00002 0.00000 0.00000 185 4YY 0.00000 -0.00006 0.00002 0.00012 0.00013 186 4ZZ -0.00003 -0.00005 0.00002 -0.00002 0.00000 187 4XY 0.00000 0.00009 0.00000 -0.00001 0.00000 188 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00009 0.00000 0.00011 0.00000 121 122 123 124 125 121 4YZ 0.00271 122 16 C 1S 0.00000 2.05255 123 2S 0.00000 -0.01300 0.32979 124 2PX 0.00000 0.00000 0.00000 0.33607 125 2PY 0.00000 0.00000 0.00000 0.00000 0.40749 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 -0.03625 0.23664 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.06045 0.00000 129 3PY -0.00002 0.00000 0.00000 0.00000 0.09285 130 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00001 -0.00106 -0.00560 0.00000 0.00000 132 4YY 0.00000 -0.00117 -0.00391 0.00000 0.00000 133 4ZZ 0.00000 -0.00130 -0.00096 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00015 0.00000 -0.00107 138 2S 0.00000 -0.00015 0.00404 0.00000 0.02335 139 2PX 0.00000 0.00000 0.00000 0.00174 0.00000 140 2PY 0.00000 -0.00107 0.02335 0.00000 0.08231 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00001 0.00071 0.00362 0.00000 0.02985 143 3PX 0.00000 0.00000 0.00000 0.00271 0.00000 144 3PY -0.00002 -0.00042 0.01314 0.00000 0.03102 145 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 0.00000 -0.00031 0.00000 -0.00100 147 4YY 0.00000 -0.00012 0.00289 0.00000 0.00383 148 4ZZ 0.00000 0.00000 -0.00026 0.00000 -0.00072 149 4XY 0.00000 0.00000 0.00000 0.00074 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00013 0.00054 0.00002 154 19 H 1S 0.00000 -0.00177 0.03024 0.00016 0.01662 155 2S -0.00001 -0.00124 0.01411 0.00021 0.01054 156 20 H 1S 0.00000 0.00000 -0.00010 0.00000 -0.00031 157 2S -0.00001 0.00013 -0.00185 -0.00001 -0.00474 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00004 0.00004 0.00003 160 22 O 1S -0.00005 0.00000 0.00000 0.00000 0.00000 161 2S 0.00104 0.00000 -0.00001 -0.00002 -0.00002 162 2PX 0.00128 0.00000 -0.00001 0.00002 -0.00010 163 2PY 0.00222 0.00000 -0.00007 -0.00007 -0.00021 164 2PZ -0.00011 0.00000 0.00000 0.00000 -0.00003 165 3S 0.00089 -0.00001 -0.00026 -0.00066 0.00103 166 3PX 0.00089 0.00001 -0.00053 0.00018 -0.00173 167 3PY 0.00100 0.00008 -0.00234 -0.00106 -0.00371 168 3PZ 0.00082 0.00000 -0.00009 0.00009 -0.00069 169 4XX -0.00004 0.00000 0.00000 0.00000 -0.00003 170 4YY 0.00015 0.00000 -0.00001 -0.00001 -0.00004 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 172 4XY 0.00005 0.00000 0.00001 0.00001 0.00008 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 175 23 O 1S -0.00005 0.00000 -0.00003 -0.00044 -0.00002 176 2S 0.00104 -0.00001 0.00048 0.00858 0.00069 177 2PX 0.00128 -0.00018 0.01067 0.03307 0.00457 178 2PY 0.00222 -0.00002 0.00127 0.00483 -0.00022 179 2PZ -0.00011 -0.00003 0.00220 0.00954 0.00074 180 3S 0.00089 0.00095 -0.00832 0.01259 -0.00222 181 3PX 0.00089 -0.00205 0.02155 0.03261 0.00661 182 3PY 0.00100 -0.00043 0.00402 0.00896 -0.00282 183 3PZ 0.00082 -0.00033 0.00390 0.01023 0.00104 184 4XX -0.00004 -0.00014 0.00204 0.00027 0.00082 185 4YY 0.00015 0.00000 0.00000 0.00047 0.00000 186 4ZZ 0.00000 0.00000 -0.00013 -0.00029 0.00016 187 4XY 0.00005 -0.00005 0.00064 0.00134 0.00036 188 4XZ 0.00000 -0.00007 0.00075 0.00074 0.00013 189 4YZ 0.00000 -0.00001 0.00012 0.00038 0.00012 126 127 128 129 130 126 2PZ 0.40475 127 3S 0.00000 0.34399 128 3PX 0.00000 0.00000 0.05535 129 3PY 0.00000 0.00000 0.00000 0.08055 130 3PZ 0.08778 0.00000 0.00000 0.00000 0.06757 131 4XX 0.00000 -0.00747 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00211 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00180 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00071 0.00000 -0.00042 0.00000 138 2S 0.00000 0.00362 0.00000 0.01314 0.00000 139 2PX 0.00000 0.00000 0.00271 0.00000 0.00000 140 2PY 0.00000 0.02985 0.00000 0.03102 0.00000 141 2PZ 0.00068 0.00000 0.00000 0.00000 0.00355 142 3S 0.00000 -0.02093 0.00000 0.00611 0.00000 143 3PX 0.00000 0.00000 0.00273 0.00000 0.00000 144 3PY 0.00000 0.00611 0.00000 0.00938 0.00000 145 3PZ 0.00355 0.00000 0.00000 0.00000 0.00561 146 4XX 0.00000 -0.00118 0.00000 -0.00211 0.00000 147 4YY 0.00000 0.00442 0.00000 0.00291 0.00000 148 4ZZ 0.00000 -0.00153 0.00000 -0.00151 0.00000 149 4XY 0.00000 0.00000 0.00037 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00107 0.00000 0.00000 0.00000 0.00053 152 18 H 1S 0.00000 0.00012 0.00007 -0.00002 0.00008 153 2S 0.00006 0.00113 0.00002 0.00012 0.00049 154 19 H 1S 0.08113 0.04233 -0.00023 0.00782 0.04272 155 2S 0.05164 0.02702 -0.00016 0.00757 0.03890 156 20 H 1S -0.00009 -0.00299 0.00000 -0.00292 -0.00021 157 2S -0.00138 -0.01101 -0.00004 -0.00782 -0.00111 158 21 H 1S 0.00000 0.00005 0.00042 -0.00006 -0.00012 159 2S 0.00027 -0.00021 0.00302 -0.00016 -0.00082 160 22 O 1S 0.00000 -0.00008 0.00003 -0.00010 0.00000 161 2S -0.00001 0.00139 -0.00038 0.00111 0.00011 162 2PX 0.00000 -0.00031 0.00012 -0.00113 0.00026 163 2PY -0.00001 -0.00306 0.00066 -0.00405 0.00021 164 2PZ 0.00000 -0.00011 0.00013 -0.00044 0.00003 165 3S -0.00044 0.00854 -0.00303 0.01007 -0.00064 166 3PX -0.00008 -0.00158 0.00018 -0.00335 0.00072 167 3PY -0.00031 -0.01412 0.00187 -0.01162 0.00061 168 3PZ -0.00009 -0.00057 0.00048 -0.00160 0.00009 169 4XX 0.00000 0.00000 0.00002 -0.00026 0.00005 170 4YY 0.00000 -0.00039 0.00007 -0.00051 0.00004 171 4ZZ 0.00000 -0.00005 0.00001 -0.00015 0.00000 172 4XY 0.00000 -0.00001 0.00002 0.00006 0.00003 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00001 0.00002 0.00004 0.00001 175 23 O 1S -0.00013 0.00148 0.00012 -0.00014 0.00028 176 2S 0.00254 -0.02197 -0.00284 0.00162 -0.00332 177 2PX 0.01084 0.00914 0.00266 0.00102 0.00537 178 2PY 0.00104 0.00251 0.00059 0.00448 0.00039 179 2PZ -0.00008 -0.00024 0.01121 0.00037 0.00037 180 3S 0.00467 -0.07455 -0.00978 0.00052 -0.00792 181 3PX 0.01259 0.01574 0.00085 0.00144 0.00734 182 3PY 0.00213 0.00657 0.00152 0.01040 0.00085 183 3PZ -0.00447 -0.00268 0.01885 0.00065 0.00042 184 4XX 0.00123 0.00256 -0.00030 0.00039 0.00072 185 4YY 0.00010 0.00061 0.00050 -0.00014 0.00021 186 4ZZ -0.00008 0.00031 0.00026 0.00017 -0.00031 187 4XY 0.00049 0.00028 0.00004 0.00039 0.00009 188 4XZ 0.00006 0.00020 0.00005 0.00002 0.00023 189 4YZ -0.00001 0.00003 0.00015 0.00007 0.00001 131 132 133 134 135 131 4XX 0.00327 132 4YY -0.00030 0.00176 133 4ZZ -0.00042 -0.00011 0.00208 134 4XY 0.00000 0.00000 0.00000 0.00123 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00184 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 138 2S -0.00031 0.00289 -0.00026 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00074 0.00000 140 2PY -0.00100 0.00383 -0.00072 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00118 0.00442 -0.00153 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00037 0.00000 144 3PY -0.00211 0.00291 -0.00151 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 -0.00003 0.00000 0.00000 0.00000 147 4YY -0.00003 0.00003 -0.00003 0.00000 0.00000 148 4ZZ 0.00000 -0.00003 0.00002 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00005 0.00000 0.00001 0.00000 0.00002 154 19 H 1S -0.00142 -0.00082 0.00568 0.00000 0.00001 155 2S -0.00399 -0.00127 0.00622 0.00000 0.00000 156 20 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S 0.00022 -0.00025 0.00008 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00010 0.00001 -0.00013 -0.00001 -0.00007 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00007 0.00007 0.00004 -0.00004 -0.00001 166 3PX 0.00000 0.00001 0.00003 0.00010 0.00000 167 3PY -0.00010 0.00013 0.00004 0.00011 -0.00001 168 3PZ 0.00002 0.00001 -0.00001 0.00001 0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00007 0.00000 0.00001 -0.00003 -0.00005 176 2S 0.00199 -0.00008 -0.00018 0.00066 0.00101 177 2PX 0.00055 -0.00043 0.00031 0.00082 0.00332 178 2PY 0.00092 0.00013 0.00001 0.00048 0.00035 179 2PZ 0.00328 -0.00012 0.00003 0.00032 -0.00012 180 3S 0.00392 0.00027 -0.00118 0.00095 0.00110 181 3PX 0.00007 -0.00175 0.00164 0.00032 0.00172 182 3PY 0.00157 -0.00035 -0.00003 0.00111 0.00030 183 3PZ 0.00512 -0.00056 -0.00112 0.00016 0.00069 184 4XX -0.00002 -0.00005 0.00003 0.00003 0.00006 185 4YY 0.00009 -0.00003 0.00000 0.00002 0.00001 186 4ZZ -0.00010 0.00000 0.00002 0.00000 0.00000 187 4XY 0.00003 0.00001 -0.00001 -0.00002 0.00013 188 4XZ 0.00008 -0.00002 0.00000 0.00003 0.00000 189 4YZ 0.00009 0.00000 0.00000 -0.00002 0.00000 136 137 138 139 140 136 4YZ 0.00109 137 17 C 1S 0.00000 2.05255 138 2S 0.00000 -0.01300 0.32979 139 2PX 0.00000 0.00000 0.00000 0.33607 140 2PY 0.00000 0.00000 0.00000 0.00000 0.40749 141 2PZ 0.00107 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.03625 0.23664 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.06045 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.09285 145 3PZ 0.00053 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00106 -0.00560 0.00000 0.00000 147 4YY 0.00000 -0.00117 -0.00391 0.00000 0.00000 148 4ZZ 0.00000 -0.00130 -0.00096 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00013 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00013 0.00054 0.00002 154 19 H 1S 0.00240 0.00000 -0.00010 0.00000 -0.00031 155 2S 0.00049 0.00013 -0.00185 -0.00001 -0.00474 156 20 H 1S 0.00004 -0.00177 0.03024 0.00016 0.01662 157 2S 0.00025 -0.00124 0.01411 0.00021 0.01054 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00004 0.00004 0.00003 160 22 O 1S 0.00000 0.00000 -0.00003 -0.00044 -0.00002 161 2S 0.00000 -0.00001 0.00048 0.00858 0.00069 162 2PX 0.00000 -0.00018 0.01067 0.03307 0.00457 163 2PY 0.00000 -0.00002 0.00127 0.00483 -0.00022 164 2PZ 0.00000 -0.00003 0.00220 0.00954 0.00074 165 3S 0.00000 0.00095 -0.00832 0.01259 -0.00222 166 3PX 0.00004 -0.00205 0.02155 0.03261 0.00661 167 3PY 0.00003 -0.00043 0.00402 0.00896 -0.00282 168 3PZ -0.00001 -0.00033 0.00390 0.01023 0.00104 169 4XX 0.00000 -0.00014 0.00204 0.00027 0.00082 170 4YY 0.00000 0.00000 0.00000 0.00047 0.00000 171 4ZZ 0.00000 0.00000 -0.00013 -0.00029 0.00016 172 4XY 0.00000 -0.00005 0.00064 0.00134 0.00036 173 4XZ 0.00000 -0.00007 0.00075 0.00074 0.00013 174 4YZ 0.00000 -0.00001 0.00012 0.00038 0.00012 175 23 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 176 2S 0.00016 0.00000 -0.00001 -0.00002 -0.00002 177 2PX 0.00033 0.00000 -0.00001 0.00002 -0.00010 178 2PY 0.00012 0.00000 -0.00007 -0.00007 -0.00021 179 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 180 3S 0.00027 -0.00001 -0.00026 -0.00066 0.00103 181 3PX 0.00020 0.00001 -0.00053 0.00018 -0.00173 182 3PY 0.00026 0.00008 -0.00234 -0.00106 -0.00371 183 3PZ 0.00003 0.00000 -0.00009 0.00009 -0.00069 184 4XX 0.00002 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00001 0.00000 -0.00001 -0.00001 -0.00004 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 187 4XY -0.00001 0.00000 0.00001 0.00001 0.00008 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 141 142 143 144 145 141 2PZ 0.40475 142 3S 0.00000 0.34399 143 3PX 0.00000 0.00000 0.05535 144 3PY 0.00000 0.00000 0.00000 0.08055 145 3PZ 0.08778 0.00000 0.00000 0.00000 0.06757 146 4XX 0.00000 -0.00747 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00211 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00180 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00012 0.00007 -0.00002 0.00008 153 2S 0.00006 0.00113 0.00002 0.00012 0.00049 154 19 H 1S -0.00009 -0.00299 0.00000 -0.00292 -0.00021 155 2S -0.00138 -0.01101 -0.00004 -0.00782 -0.00111 156 20 H 1S 0.08113 0.04233 -0.00023 0.00782 0.04272 157 2S 0.05164 0.02702 -0.00016 0.00757 0.03890 158 21 H 1S 0.00000 0.00005 0.00042 -0.00006 -0.00012 159 2S 0.00027 -0.00021 0.00302 -0.00016 -0.00082 160 22 O 1S -0.00013 0.00148 0.00012 -0.00014 0.00028 161 2S 0.00254 -0.02197 -0.00284 0.00162 -0.00332 162 2PX 0.01084 0.00914 0.00266 0.00102 0.00537 163 2PY 0.00104 0.00251 0.00059 0.00448 0.00039 164 2PZ -0.00008 -0.00024 0.01121 0.00037 0.00037 165 3S 0.00467 -0.07455 -0.00978 0.00052 -0.00792 166 3PX 0.01259 0.01574 0.00085 0.00144 0.00734 167 3PY 0.00213 0.00657 0.00152 0.01040 0.00085 168 3PZ -0.00447 -0.00268 0.01885 0.00065 0.00042 169 4XX 0.00123 0.00256 -0.00030 0.00039 0.00072 170 4YY 0.00010 0.00061 0.00050 -0.00014 0.00021 171 4ZZ -0.00008 0.00031 0.00026 0.00017 -0.00031 172 4XY 0.00049 0.00028 0.00004 0.00039 0.00009 173 4XZ 0.00006 0.00020 0.00005 0.00002 0.00023 174 4YZ -0.00001 0.00003 0.00015 0.00007 0.00001 175 23 O 1S 0.00000 -0.00008 0.00003 -0.00010 0.00000 176 2S -0.00001 0.00139 -0.00038 0.00111 0.00011 177 2PX 0.00000 -0.00031 0.00012 -0.00113 0.00026 178 2PY -0.00001 -0.00306 0.00066 -0.00405 0.00021 179 2PZ 0.00000 -0.00011 0.00013 -0.00044 0.00003 180 3S -0.00044 0.00854 -0.00303 0.01007 -0.00064 181 3PX -0.00008 -0.00158 0.00018 -0.00335 0.00072 182 3PY -0.00031 -0.01412 0.00187 -0.01162 0.00061 183 3PZ -0.00009 -0.00057 0.00048 -0.00160 0.00009 184 4XX 0.00000 0.00000 0.00002 -0.00026 0.00005 185 4YY 0.00000 -0.00039 0.00007 -0.00051 0.00004 186 4ZZ 0.00000 -0.00005 0.00001 -0.00015 0.00000 187 4XY 0.00000 -0.00001 0.00002 0.00006 0.00003 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00001 0.00002 0.00004 0.00001 146 147 148 149 150 146 4XX 0.00327 147 4YY -0.00030 0.00176 148 4ZZ -0.00042 -0.00011 0.00208 149 4XY 0.00000 0.00000 0.00000 0.00123 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00184 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00005 0.00000 0.00001 0.00000 0.00002 154 19 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 155 2S 0.00022 -0.00025 0.00008 0.00000 0.00000 156 20 H 1S -0.00142 -0.00082 0.00568 0.00000 0.00001 157 2S -0.00399 -0.00127 0.00622 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00010 0.00001 -0.00013 -0.00001 -0.00007 160 22 O 1S -0.00007 0.00000 0.00001 -0.00003 -0.00005 161 2S 0.00199 -0.00008 -0.00018 0.00066 0.00101 162 2PX 0.00055 -0.00043 0.00031 0.00082 0.00332 163 2PY 0.00092 0.00013 0.00001 0.00048 0.00035 164 2PZ 0.00328 -0.00012 0.00003 0.00032 -0.00012 165 3S 0.00392 0.00027 -0.00118 0.00095 0.00110 166 3PX 0.00007 -0.00175 0.00164 0.00032 0.00172 167 3PY 0.00157 -0.00035 -0.00003 0.00111 0.00030 168 3PZ 0.00512 -0.00056 -0.00112 0.00016 0.00069 169 4XX -0.00002 -0.00005 0.00003 0.00003 0.00006 170 4YY 0.00009 -0.00003 0.00000 0.00002 0.00001 171 4ZZ -0.00010 0.00000 0.00002 0.00000 0.00000 172 4XY 0.00003 0.00001 -0.00001 -0.00002 0.00013 173 4XZ 0.00008 -0.00002 0.00000 0.00003 0.00000 174 4YZ 0.00009 0.00000 0.00000 -0.00002 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 0.00001 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00007 0.00007 0.00004 -0.00004 -0.00001 181 3PX 0.00000 0.00001 0.00003 0.00010 0.00000 182 3PY -0.00010 0.00013 0.00004 0.00011 -0.00001 183 3PZ 0.00002 0.00001 -0.00001 0.00001 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 0.00001 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 151 152 153 154 155 151 4YZ 0.00109 152 18 H 1S 0.00000 0.22316 153 2S 0.00000 0.11289 0.15566 154 19 H 1S 0.00004 0.00000 0.00000 0.21988 155 2S 0.00025 0.00000 0.00019 0.11424 0.15950 156 20 H 1S 0.00240 0.00000 0.00000 -0.00001 -0.00087 157 2S 0.00049 0.00000 0.00019 -0.00087 -0.00361 158 21 H 1S 0.00000 -0.00058 -0.00983 0.00000 -0.00001 159 2S 0.00000 -0.01132 -0.04076 -0.00001 -0.00054 160 22 O 1S -0.00001 0.00000 0.00008 0.00000 0.00000 161 2S 0.00016 -0.00006 -0.00135 0.00000 0.00004 162 2PX 0.00033 -0.00021 -0.00468 0.00000 0.00006 163 2PY 0.00012 -0.00004 -0.00122 0.00000 0.00014 164 2PZ 0.00000 0.00002 0.00058 0.00000 -0.00001 165 3S 0.00027 -0.00189 -0.00338 0.00002 0.00053 166 3PX 0.00020 -0.00456 -0.01755 0.00001 0.00048 167 3PY 0.00026 -0.00044 -0.00322 0.00003 0.00129 168 3PZ 0.00003 0.00051 0.00264 0.00000 -0.00006 169 4XX 0.00002 0.00011 0.00082 0.00000 0.00001 170 4YY 0.00001 0.00000 -0.00031 0.00000 0.00002 171 4ZZ 0.00000 -0.00001 -0.00023 0.00000 -0.00002 172 4XY -0.00001 0.00004 -0.00003 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00001 175 23 O 1S 0.00000 0.00000 0.00008 0.00000 0.00014 176 2S 0.00000 -0.00006 -0.00135 -0.00008 -0.00212 177 2PX 0.00000 -0.00021 -0.00468 0.00001 0.00013 178 2PY 0.00000 -0.00004 -0.00122 0.00000 -0.00001 179 2PZ 0.00000 0.00002 0.00058 -0.00028 -0.00576 180 3S 0.00000 -0.00189 -0.00338 -0.00301 -0.01144 181 3PX 0.00004 -0.00456 -0.01755 0.00089 0.00352 182 3PY 0.00003 -0.00044 -0.00322 -0.00001 0.00003 183 3PZ -0.00001 0.00051 0.00264 -0.00557 -0.02177 184 4XX 0.00000 0.00011 0.00082 0.00002 -0.00003 185 4YY 0.00000 0.00000 -0.00031 0.00000 0.00001 186 4ZZ 0.00000 -0.00001 -0.00023 0.00011 0.00067 187 4XY 0.00000 0.00004 -0.00003 0.00000 0.00001 188 4XZ 0.00000 0.00000 0.00000 0.00009 0.00011 189 4YZ 0.00000 0.00000 0.00001 0.00000 0.00002 156 157 158 159 160 156 20 H 1S 0.21988 157 2S 0.11424 0.15950 158 21 H 1S 0.00000 -0.00001 0.22421 159 2S -0.00001 -0.00054 0.12470 0.21066 160 22 O 1S 0.00000 0.00014 0.00000 0.00003 2.07631 161 2S -0.00008 -0.00212 -0.00004 -0.00040 -0.04150 162 2PX 0.00001 0.00013 0.00001 0.00075 0.00000 163 2PY 0.00000 -0.00001 -0.00003 -0.00091 0.00000 164 2PZ -0.00028 -0.00576 -0.00025 -0.00811 0.00000 165 3S -0.00301 -0.01144 -0.00170 -0.00402 -0.04246 166 3PX 0.00089 0.00352 0.00049 0.00366 0.00000 167 3PY -0.00001 0.00003 -0.00064 -0.00316 0.00000 168 3PZ -0.00557 -0.02177 -0.00625 -0.03231 0.00000 169 4XX 0.00002 -0.00003 -0.00001 -0.00025 -0.00053 170 4YY 0.00000 0.00001 0.00000 -0.00011 -0.00041 171 4ZZ 0.00011 0.00067 0.00007 0.00061 -0.00041 172 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 173 4XZ 0.00009 0.00011 0.00001 0.00006 0.00000 174 4YZ 0.00000 0.00002 0.00002 -0.00019 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00003 0.00000 176 2S 0.00000 0.00004 -0.00004 -0.00040 0.00000 177 2PX 0.00000 0.00006 0.00001 0.00075 0.00000 178 2PY 0.00000 0.00014 -0.00003 -0.00091 0.00000 179 2PZ 0.00000 -0.00001 -0.00025 -0.00811 0.00000 180 3S 0.00002 0.00053 -0.00170 -0.00402 -0.00002 181 3PX 0.00001 0.00048 0.00049 0.00366 0.00000 182 3PY 0.00003 0.00129 -0.00064 -0.00316 0.00002 183 3PZ 0.00000 -0.00006 -0.00625 -0.03231 0.00000 184 4XX 0.00000 0.00001 -0.00001 -0.00025 0.00000 185 4YY 0.00000 0.00002 0.00000 -0.00011 0.00000 186 4ZZ 0.00000 -0.00002 0.00007 0.00061 0.00000 187 4XY 0.00000 0.00000 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 161 162 163 164 165 161 2S 0.49822 162 2PX 0.00000 0.60907 163 2PY 0.00000 0.00000 0.65546 164 2PZ 0.00000 0.00000 0.00000 0.75664 165 3S 0.46253 0.00000 0.00000 0.00000 0.79713 166 3PX 0.00000 0.18938 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21383 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.25692 0.00000 169 4XX -0.00085 0.00000 0.00000 0.00000 -0.00223 170 4YY -0.00479 0.00000 0.00000 0.00000 -0.01349 171 4ZZ -0.00487 0.00000 0.00000 0.00000 -0.00740 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00038 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00008 0.00000 -0.00111 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00038 0.00000 -0.00111 0.00000 0.00686 181 3PX 0.00000 -0.00013 0.00000 0.00000 0.00000 182 3PY -0.00063 0.00000 -0.00603 0.00000 -0.00541 183 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00000 0.00000 0.00001 0.00000 -0.00030 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.24483 167 3PY 0.00000 0.28024 168 3PZ 0.00000 0.00000 0.35360 169 4XX 0.00000 0.00000 0.00000 0.00103 170 4YY 0.00000 0.00000 0.00000 -0.00007 0.00273 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00063 0.00000 0.00000 0.00000 177 2PX -0.00013 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00603 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 3S 0.00000 -0.00541 0.00000 -0.00003 -0.00030 181 3PX -0.00116 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02546 0.00000 -0.00009 0.00005 183 3PZ 0.00000 0.00000 0.00034 0.00000 0.00000 184 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00005 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00069 172 4XY 0.00000 0.00143 173 4XZ 0.00000 0.00000 0.00049 174 4YZ 0.00000 0.00000 0.00000 0.00128 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07631 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04150 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04246 181 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00053 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00041 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49822 177 2PX 0.00000 0.60907 178 2PY 0.00000 0.00000 0.65546 179 2PZ 0.00000 0.00000 0.00000 0.75664 180 3S 0.46253 0.00000 0.00000 0.00000 0.79713 181 3PX 0.00000 0.18938 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21383 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.25692 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 0.24483 182 3PY 0.00000 0.28024 183 3PZ 0.00000 0.00000 0.35360 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 0.69003 4 2PY 0.71648 5 2PZ 0.68496 6 3S 0.59648 7 3PX 0.22554 8 3PY 0.29774 9 3PZ 0.23639 10 4XX -0.00531 11 4YY 0.01078 12 4ZZ -0.00429 13 4XY 0.00608 14 4XZ 0.01050 15 4YZ 0.00602 16 2 H 1S 0.53041 17 2S 0.33999 18 3 C 1S 1.99208 19 2S 0.70488 20 2PX 0.69049 21 2PY 0.76705 22 2PZ 0.60088 23 3S 0.53067 24 3PX 0.24932 25 3PY 0.19221 26 3PZ 0.38200 27 4XX -0.00030 28 4YY 0.00401 29 4ZZ -0.01908 30 4XY 0.01286 31 4XZ 0.00401 32 4YZ 0.00737 33 4 H 1S 0.53332 34 2S 0.33537 35 5 C 1S 1.99208 36 2S 0.70488 37 2PX 0.69049 38 2PY 0.76705 39 2PZ 0.60088 40 3S 0.53067 41 3PX 0.24932 42 3PY 0.19221 43 3PZ 0.38200 44 4XX -0.00030 45 4YY 0.00401 46 4ZZ -0.01908 47 4XY 0.01286 48 4XZ 0.00401 49 4YZ 0.00737 50 6 H 1S 0.53332 51 2S 0.33537 52 7 C 1S 1.99294 53 2S 0.68085 54 2PX 0.69003 55 2PY 0.71648 56 2PZ 0.68496 57 3S 0.59648 58 3PX 0.22554 59 3PY 0.29774 60 3PZ 0.23639 61 4XX -0.00531 62 4YY 0.01078 63 4ZZ -0.00429 64 4XY 0.00608 65 4XZ 0.01050 66 4YZ 0.00602 67 8 H 1S 0.53041 68 2S 0.33999 69 9 C 1S 1.99223 70 2S 0.67978 71 2PX 0.72120 72 2PY 0.68692 73 2PZ 0.68535 74 3S 0.59806 75 3PX 0.34394 76 3PY 0.26669 77 3PZ 0.27943 78 4XX 0.00531 79 4YY -0.00238 80 4ZZ -0.00164 81 4XY 0.00691 82 4XZ 0.00981 83 4YZ 0.00720 84 10 H 1S 0.52873 85 2S 0.33076 86 11 H 1S 0.52739 87 2S 0.32444 88 12 C 1S 1.99223 89 2S 0.67978 90 2PX 0.72120 91 2PY 0.68692 92 2PZ 0.68535 93 3S 0.59806 94 3PX 0.34394 95 3PY 0.26669 96 3PZ 0.27943 97 4XX 0.00531 98 4YY -0.00238 99 4ZZ -0.00164 100 4XY 0.00691 101 4XZ 0.00981 102 4YZ 0.00720 103 13 H 1S 0.52873 104 2S 0.33076 105 14 H 1S 0.52739 106 2S 0.32444 107 15 C 1S 1.99201 108 2S 0.71123 109 2PX 0.71545 110 2PY 0.52815 111 2PZ 0.72103 112 3S 0.46332 113 3PX 0.24098 114 3PY 0.11146 115 3PZ 0.23802 116 4XX 0.01224 117 4YY 0.00255 118 4ZZ 0.01381 119 4XY 0.01749 120 4XZ 0.00729 121 4YZ 0.01895 122 16 C 1S 1.99268 123 2S 0.69943 124 2PX 0.60004 125 2PY 0.70470 126 2PZ 0.70238 127 3S 0.49556 128 3PX 0.13862 129 3PY 0.23588 130 3PZ 0.25933 131 4XX 0.00418 132 4YY 0.00016 133 4ZZ 0.00671 134 4XY 0.01002 135 4XZ 0.01447 136 4YZ 0.00833 137 17 C 1S 1.99268 138 2S 0.69943 139 2PX 0.60004 140 2PY 0.70470 141 2PZ 0.70238 142 3S 0.49556 143 3PX 0.13862 144 3PY 0.23588 145 3PZ 0.25933 146 4XX 0.00418 147 4YY 0.00016 148 4ZZ 0.00671 149 4XY 0.01002 150 4XZ 0.01447 151 4YZ 0.00833 152 18 H 1S 0.53885 153 2S 0.31200 154 19 H 1S 0.53413 155 2S 0.32284 156 20 H 1S 0.53413 157 2S 0.32284 158 21 H 1S 0.54212 159 2S 0.32914 160 22 O 1S 1.99238 161 2S 0.89467 162 2PX 0.89270 163 2PY 0.95058 164 2PZ 1.05839 165 3S 1.02981 166 3PX 0.49962 167 3PY 0.56958 168 3PZ 0.62481 169 4XX 0.00430 170 4YY -0.00294 171 4ZZ -0.01009 172 4XY 0.00719 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99238 176 2S 0.89467 177 2PX 0.89270 178 2PY 0.95058 179 2PZ 1.05839 180 3S 1.02981 181 3PX 0.49962 182 3PY 0.56958 183 3PZ 0.62481 184 4XX 0.00430 185 4YY -0.00294 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 5.068155 0.369554 0.343018 -0.044067 -0.049408 0.005332 2 H 0.369554 0.608524 -0.033903 -0.006161 0.006466 -0.000115 3 C 0.343018 -0.033903 4.983991 0.367388 0.652720 -0.047090 4 H -0.044067 -0.006161 0.367388 0.592862 -0.047090 -0.006086 5 C -0.049408 0.006466 0.652720 -0.047090 4.983991 0.367388 6 H 0.005332 -0.000115 -0.047090 -0.006086 0.367388 0.592863 7 C 0.008564 -0.000038 -0.049408 0.005332 0.343018 -0.044067 8 H -0.000038 0.000001 0.006466 -0.000115 -0.033903 -0.006161 9 C 0.345121 -0.040295 -0.027277 0.003723 -0.034148 -0.000178 10 H -0.030132 -0.002431 -0.004724 0.000541 0.002036 -0.000009 11 H -0.033161 -0.001191 0.005231 -0.000204 0.000925 0.000021 12 C -0.039869 0.005118 -0.034148 -0.000178 -0.027277 0.003723 13 H 0.001718 -0.000147 0.002036 -0.000009 -0.004724 0.000541 14 H 0.001513 -0.000133 0.000925 0.000021 0.005231 -0.000204 15 C 0.000734 -0.000360 -0.000137 0.000001 -0.000137 0.000001 16 C 0.344452 -0.035563 -0.036276 0.002529 -0.016836 -0.000007 17 C -0.046615 0.005106 -0.016836 -0.000007 -0.036276 0.002529 18 H -0.000398 -0.000002 0.000015 0.000000 0.000015 0.000000 19 H -0.057186 -0.004831 0.001914 0.000257 0.001161 0.000006 20 H 0.003153 -0.000130 0.001161 0.000006 0.001914 0.000257 21 H 0.002595 0.000075 -0.000114 0.000001 -0.000114 0.000001 22 O -0.001103 -0.000068 0.000858 0.000003 0.002649 -0.000059 23 O -0.046743 0.000921 0.002649 -0.000059 0.000858 0.000003 7 8 9 10 11 12 1 C 0.008564 -0.000038 0.345121 -0.030132 -0.033161 -0.039869 2 H -0.000038 0.000001 -0.040295 -0.002431 -0.001191 0.005118 3 C -0.049408 0.006466 -0.027277 -0.004724 0.005231 -0.034148 4 H 0.005332 -0.000115 0.003723 0.000541 -0.000204 -0.000178 5 C 0.343018 -0.033903 -0.034148 0.002036 0.000925 -0.027277 6 H -0.044067 -0.006161 -0.000178 -0.000009 0.000021 0.003723 7 C 5.068155 0.369554 -0.039869 0.001718 0.001513 0.345121 8 H 0.369554 0.608523 0.005118 -0.000147 -0.000133 -0.040295 9 C -0.039869 0.005118 5.092639 0.368138 0.360278 0.356038 10 H 0.001718 -0.000147 0.368138 0.593569 -0.035493 -0.031219 11 H 0.001513 -0.000133 0.360278 -0.035493 0.592699 -0.034275 12 C 0.345121 -0.040295 0.356038 -0.031219 -0.034275 5.092639 13 H -0.030132 -0.002431 -0.031219 -0.011334 0.004334 0.368138 14 H -0.033161 -0.001191 -0.034275 0.004334 -0.010892 0.360278 15 C 0.000734 -0.000360 0.000532 0.000028 -0.000878 0.000532 16 C -0.046616 0.005106 -0.025011 0.004390 -0.010019 -0.024038 17 C 0.344452 -0.035563 -0.024038 0.000180 0.002704 -0.025011 18 H -0.000398 -0.000002 0.000144 -0.000002 0.000142 0.000144 19 H 0.003153 -0.000130 0.005565 -0.000132 0.000240 0.000035 20 H -0.057186 -0.004831 0.000035 0.000008 -0.000033 0.005565 21 H 0.002595 0.000075 -0.001001 0.000003 0.000132 -0.001001 22 O -0.046743 0.000921 0.000942 -0.000019 -0.000406 -0.002143 23 O -0.001103 -0.000068 -0.002143 0.000184 0.010295 0.000942 13 14 15 16 17 18 1 C 0.001718 0.001513 0.000734 0.344452 -0.046615 -0.000398 2 H -0.000147 -0.000133 -0.000360 -0.035563 0.005106 -0.000002 3 C 0.002036 0.000925 -0.000137 -0.036276 -0.016836 0.000015 4 H -0.000009 0.000021 0.000001 0.002529 -0.000007 0.000000 5 C -0.004724 0.005231 -0.000137 -0.016836 -0.036276 0.000015 6 H 0.000541 -0.000204 0.000001 -0.000007 0.002529 0.000000 7 C -0.030132 -0.033161 0.000734 -0.046616 0.344452 -0.000398 8 H -0.002431 -0.001191 -0.000360 0.005106 -0.035563 -0.000002 9 C -0.031219 -0.034275 0.000532 -0.025011 -0.024038 0.000144 10 H -0.011334 0.004334 0.000028 0.004390 0.000180 -0.000002 11 H 0.004334 -0.010892 -0.000878 -0.010019 0.002704 0.000142 12 C 0.368138 0.360278 0.000532 -0.024038 -0.025011 0.000144 13 H 0.593570 -0.035493 0.000028 0.000180 0.004390 -0.000002 14 H -0.035493 0.592699 -0.000878 0.002704 -0.010019 0.000142 15 C 0.000028 -0.000878 4.661034 -0.053700 -0.053700 0.371794 16 C 0.000180 0.002704 -0.053700 4.901091 0.326158 0.002740 17 C 0.004390 -0.010019 -0.053700 0.326158 4.901090 0.002740 18 H -0.000002 0.000142 0.371794 0.002740 0.002740 0.604597 19 H 0.000008 -0.000033 0.005784 0.374895 -0.034081 0.000197 20 H -0.000132 0.000240 0.005784 -0.034081 0.374895 0.000197 21 H 0.000003 0.000132 0.347650 0.002400 0.002400 -0.062484 22 O 0.000184 0.010295 0.254741 -0.031250 0.219239 -0.034364 23 O -0.000019 -0.000406 0.254741 0.219239 -0.031250 -0.034364 19 20 21 22 23 1 C -0.057186 0.003153 0.002595 -0.001103 -0.046743 2 H -0.004831 -0.000130 0.000075 -0.000068 0.000921 3 C 0.001914 0.001161 -0.000114 0.000858 0.002649 4 H 0.000257 0.000006 0.000001 0.000003 -0.000059 5 C 0.001161 0.001914 -0.000114 0.002649 0.000858 6 H 0.000006 0.000257 0.000001 -0.000059 0.000003 7 C 0.003153 -0.057186 0.002595 -0.046743 -0.001103 8 H -0.000130 -0.004831 0.000075 0.000921 -0.000068 9 C 0.005565 0.000035 -0.001001 0.000942 -0.002143 10 H -0.000132 0.000008 0.000003 -0.000019 0.000184 11 H 0.000240 -0.000033 0.000132 -0.000406 0.010295 12 C 0.000035 0.005565 -0.001001 -0.002143 0.000942 13 H 0.000008 -0.000132 0.000003 0.000184 -0.000019 14 H -0.000033 0.000240 0.000132 0.010295 -0.000406 15 C 0.005784 0.005784 0.347650 0.254741 0.254741 16 C 0.374895 -0.034081 0.002400 -0.031250 0.219239 17 C -0.034081 0.374895 0.002400 0.219239 -0.031250 18 H 0.000197 0.000197 -0.062484 -0.034364 -0.034364 19 H 0.607859 -0.005356 -0.000563 0.002536 -0.044325 20 H -0.005356 0.607859 -0.000563 -0.044325 0.002536 21 H -0.000563 -0.000563 0.684268 -0.052613 -0.052613 22 O 0.002536 -0.044325 -0.052613 8.286403 -0.046040 23 O -0.044325 0.002536 -0.052613 -0.046040 8.286403 Mulliken charges: 1 1 C -0.145189 2 H 0.129606 3 C -0.118459 4 H 0.131314 5 C -0.118459 6 H 0.131314 7 C -0.145189 8 H 0.129606 9 C -0.278816 10 H 0.140510 11 H 0.148172 12 C -0.278816 13 H 0.140510 14 H 0.148172 15 C 0.206032 16 C 0.127512 17 C 0.127512 18 H 0.149149 19 H 0.143030 20 H 0.143030 21 H 0.128738 22 O -0.519639 23 O -0.519639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015583 3 C 0.012855 5 C 0.012855 7 C -0.015583 9 C 0.009866 12 C 0.009866 15 C 0.483918 16 C 0.270542 17 C 0.270542 22 O -0.519639 23 O -0.519639 Electronic spatial extent (au): = 1324.6015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3627 Y= 0.0000 Z= 0.1179 Tot= 1.3678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5441 YY= -66.7323 ZZ= -63.3265 XY= 0.0000 XZ= -2.0283 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3236 YY= -1.8647 ZZ= 1.5411 XY= 0.0000 XZ= -2.0283 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2891 YYY= 0.0000 ZZZ= -2.6997 XYY= 9.5742 XXY= 0.0000 XXZ= 1.7840 XZZ= -6.5511 YZZ= 0.0000 YYZ= -2.7123 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7491 YYYY= -450.9136 ZZZZ= -383.5116 XXXY= 0.0001 XXXZ= -15.5495 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 8.5370 ZZZY= 0.0000 XXYY= -233.9613 XXZZ= -209.3938 YYZZ= -136.5667 XXYZ= 0.0000 YYXZ= -4.0912 ZZXY= 0.0000 N-N= 6.751504152948D+02 E-N=-2.515465492253D+03 KE= 4.958040170055D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147635 29.026811 2 O -19.147631 29.026764 3 O -10.277425 15.889687 4 O -10.240725 15.887568 5 O -10.240546 15.896269 6 O -10.193954 15.895417 7 O -10.193926 15.886181 8 O -10.185450 15.874845 9 O -10.184623 15.888811 10 O -10.183847 15.882920 11 O -10.183652 15.889398 12 O -1.066446 2.259685 13 O -0.980083 2.722373 14 O -0.861549 1.371632 15 O -0.749167 1.541822 16 O -0.748118 1.508443 17 O -0.740327 1.544514 18 O -0.638071 1.724122 19 O -0.614205 1.554784 20 O -0.590726 1.503591 21 O -0.586763 1.470854 22 O -0.525129 0.984705 23 O -0.508039 1.065284 24 O -0.495024 1.515985 25 O -0.479270 1.456234 26 O -0.448403 1.108640 27 O -0.430744 1.554812 28 O -0.428828 1.401536 29 O -0.406579 1.371359 30 O -0.403564 1.311255 31 O -0.397135 1.177366 32 O -0.385166 1.203671 33 O -0.372627 1.538992 34 O -0.352646 1.601576 35 O -0.329340 2.135050 36 O -0.321985 1.646173 37 O -0.302653 1.509654 38 O -0.301917 1.546047 39 O -0.260832 1.627003 40 O -0.259829 2.131576 41 O -0.236959 1.768598 42 V 0.011863 1.423220 43 V 0.077401 0.945613 44 V 0.096170 1.103954 45 V 0.109635 1.075134 46 V 0.123009 1.951594 47 V 0.130578 1.238745 48 V 0.138359 1.343245 49 V 0.141285 1.025484 50 V 0.154950 1.156456 51 V 0.171044 1.260797 52 V 0.171113 1.662322 53 V 0.171819 1.353796 54 V 0.198275 2.053753 55 V 0.200769 1.223656 56 V 0.210041 1.422931 57 V 0.212941 1.702691 58 V 0.224758 1.708607 59 V 0.225753 1.204664 60 V 0.241482 1.600208 61 V 0.243973 1.642260 62 V 0.253044 1.649166 63 V 0.279780 1.702496 64 V 0.314271 2.572040 65 V 0.344479 1.867587 66 V 0.395239 2.122862 67 V 0.422582 2.116840 68 V 0.486237 1.664181 69 V 0.499993 1.952507 70 V 0.514781 1.786876 71 V 0.531315 1.877806 72 V 0.548111 2.568131 73 V 0.556618 2.002439 74 V 0.562651 2.261723 75 V 0.592830 2.311964 76 V 0.598850 2.405781 77 V 0.604352 2.359976 78 V 0.622748 2.207218 79 V 0.639547 2.525792 80 V 0.640692 2.277223 81 V 0.661572 2.342152 82 V 0.676351 2.524184 83 V 0.678817 2.649098 84 V 0.710294 2.396162 85 V 0.712869 2.251975 86 V 0.768183 2.261083 87 V 0.791221 2.058336 88 V 0.805283 2.667791 89 V 0.809808 2.235341 90 V 0.829229 2.504967 91 V 0.830106 2.670297 92 V 0.839608 2.728677 93 V 0.844211 2.729050 94 V 0.852911 2.491799 95 V 0.859811 2.571891 96 V 0.865718 2.696795 97 V 0.879994 2.626085 98 V 0.898060 2.562441 99 V 0.913477 2.659876 100 V 0.913642 2.391467 101 V 0.933569 2.693841 102 V 0.937585 2.785578 103 V 0.942157 2.781157 104 V 0.961619 2.412234 105 V 1.031207 2.555714 106 V 1.036617 2.761349 107 V 1.074058 2.327838 108 V 1.103326 2.818318 109 V 1.113362 3.133763 110 V 1.161678 2.395422 111 V 1.173735 2.571675 112 V 1.204133 2.572690 113 V 1.221991 2.318119 114 V 1.259612 2.509843 115 V 1.305549 2.580122 116 V 1.331852 2.540076 117 V 1.377149 2.968193 118 V 1.393711 2.869748 119 V 1.490029 2.675628 120 V 1.494267 2.633127 121 V 1.537487 2.718337 122 V 1.581903 2.733797 123 V 1.589687 2.702952 124 V 1.635985 2.843464 125 V 1.640596 2.938193 126 V 1.677477 2.901112 127 V 1.698062 2.990709 128 V 1.718234 3.021864 129 V 1.731207 2.966227 130 V 1.761503 3.076927 131 V 1.776091 3.023228 132 V 1.792767 3.070038 133 V 1.823355 3.323465 134 V 1.826926 3.009071 135 V 1.865830 3.321810 136 V 1.897156 3.230520 137 V 1.923890 3.305529 138 V 1.932227 3.385053 139 V 1.966523 3.813098 140 V 1.990886 3.478849 141 V 2.009062 3.688857 142 V 2.025383 3.448848 143 V 2.048521 3.456293 144 V 2.050605 3.711400 145 V 2.072660 3.502984 146 V 2.101636 3.515528 147 V 2.118539 3.565988 148 V 2.124804 3.541405 149 V 2.188222 3.443984 150 V 2.198863 3.723364 151 V 2.202775 3.985957 152 V 2.236040 3.747273 153 V 2.251605 3.643590 154 V 2.306411 3.762200 155 V 2.350914 3.728389 156 V 2.371662 3.811006 157 V 2.385003 3.778496 158 V 2.406278 3.737976 159 V 2.428272 3.970077 160 V 2.437808 3.883243 161 V 2.447232 3.881999 162 V 2.473053 3.927581 163 V 2.534614 3.959075 164 V 2.574894 4.025790 165 V 2.608786 4.255907 166 V 2.661708 4.187937 167 V 2.666941 4.142471 168 V 2.697142 4.224143 169 V 2.697354 4.170139 170 V 2.731071 4.242184 171 V 2.774365 4.458576 172 V 2.786634 4.314682 173 V 2.823481 4.367719 174 V 2.871938 4.586293 175 V 2.895185 4.661623 176 V 2.913319 4.624332 177 V 2.998367 4.599727 178 V 3.151980 5.081255 179 V 3.997483 10.765998 180 V 4.171021 10.159113 181 V 4.184613 10.552338 182 V 4.264407 10.282735 183 V 4.281453 10.292433 184 V 4.416815 10.680852 185 V 4.428346 10.553699 186 V 4.557176 10.557340 187 V 4.565006 10.641645 188 V 4.709472 11.103178 189 V 5.028506 12.111943 Total kinetic energy from orbitals= 4.958040170055D+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 -0.002727105 -0.001820399 -0.004852234 2 1 0.000221072 0.008646996 -0.001011570 3 6 0.004555419 0.001280821 0.002551221 4 1 -0.006964259 0.000394296 -0.003532848 5 6 0.004555028 -0.001280554 0.002551060 6 1 -0.006964152 -0.000394519 -0.003532788 7 6 -0.002726599 0.001819586 -0.004852551 8 1 0.000221003 -0.008646445 -0.001011420 9 6 0.003376059 -0.007547659 0.007595240 10 1 0.003992827 0.000771081 -0.004261182 11 1 -0.005284318 0.001209425 -0.002940286 12 6 0.003375926 0.007547931 0.007596041 13 1 0.003992958 -0.000771149 -0.004261263 14 1 -0.005284462 -0.001209478 -0.002940448 15 6 -0.018731975 0.000000296 -0.023539715 16 6 0.012759953 -0.007508219 0.002780582 17 6 0.012759642 0.007508184 0.002780789 18 1 -0.001402322 -0.000000060 0.009571671 19 1 -0.006818605 0.006265509 0.006255380 20 1 -0.006818594 -0.006265471 0.006255110 21 1 0.007545385 -0.000000043 -0.000042246 22 8 0.003183707 -0.013072062 0.004420817 23 8 0.003183412 0.013071934 0.004420640 ------------------------------------------------------------------- Cartesian Forces: Max 0.023539715 RMS 0.006547636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013038921 RMS 0.003037062 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 --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08375 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25431 0.25787 0.27145 0.27713 0.27808 Eigenvalues --- 0.29934 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33158 0.33158 0.33287 0.33287 0.33737 Eigenvalues --- 0.33775 0.36141 0.36216 0.36216 0.36268 Eigenvalues --- 0.39157 0.39365 0.50944 RFO step: Lambda=-7.83488189D-03 EMin= 3.62607770D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02393679 RMS(Int)= 0.00060939 Iteration 2 RMS(Cart)= 0.00055024 RMS(Int)= 0.00029785 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R2 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R3 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R4 2.93618 -0.00190 0.00000 -0.00690 -0.00678 2.92940 R5 2.03745 0.00607 0.00000 0.01639 0.01639 2.05384 R6 2.53608 -0.00451 0.00000 -0.01018 -0.01029 2.52579 R7 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R8 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R9 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R10 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R11 2.93618 -0.00190 0.00000 -0.00690 -0.00678 2.92940 R12 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R13 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R14 2.91803 0.00363 0.00000 0.01766 0.01742 2.93545 R15 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R16 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R17 2.07777 -0.00404 0.00000 -0.01170 -0.01170 2.06607 R18 2.07711 -0.00125 0.00000 -0.00362 -0.00362 2.07349 R19 2.71839 -0.01304 0.00000 -0.03306 -0.03292 2.68546 R20 2.71839 -0.01304 0.00000 -0.03306 -0.03292 2.68546 R21 2.94320 -0.00461 0.00000 -0.01537 -0.01519 2.92801 R22 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06638 R23 2.72829 -0.00478 0.00000 -0.01169 -0.01173 2.71655 R24 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06638 R25 2.72828 -0.00478 0.00000 -0.01169 -0.01173 2.71655 A1 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A2 1.93128 -0.00011 0.00000 0.00329 0.00318 1.93445 A3 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A4 1.87395 0.00148 0.00000 0.01239 0.01242 1.88637 A5 1.84543 0.00091 0.00000 0.01530 0.01532 1.86075 A6 1.90732 -0.00100 0.00000 -0.00715 -0.00717 1.90015 A7 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A8 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A9 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17626 A10 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17626 A11 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A12 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A13 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A14 1.87395 0.00148 0.00000 0.01239 0.01242 1.88637 A15 1.84543 0.00091 0.00000 0.01530 0.01532 1.86075 A16 1.93128 -0.00011 0.00000 0.00329 0.00318 1.93445 A17 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A18 1.90732 -0.00100 0.00000 -0.00715 -0.00717 1.90015 A19 1.91162 -0.00082 0.00000 -0.01314 -0.01311 1.89852 A20 1.90691 0.00013 0.00000 -0.00068 -0.00061 1.90629 A21 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A22 1.85904 -0.00024 0.00000 0.00182 0.00169 1.86073 A23 1.92926 0.00113 0.00000 0.00998 0.00990 1.93916 A24 1.93615 0.00126 0.00000 0.01251 0.01241 1.94856 A25 1.91981 -0.00144 0.00000 -0.01044 -0.01045 1.90936 A26 1.91162 -0.00082 0.00000 -0.01314 -0.01311 1.89852 A27 1.90691 0.00013 0.00000 -0.00068 -0.00062 1.90629 A28 1.92926 0.00113 0.00000 0.00998 0.00990 1.93916 A29 1.93615 0.00126 0.00000 0.01251 0.01241 1.94856 A30 1.85904 -0.00024 0.00000 0.00182 0.00169 1.86072 A31 2.01672 -0.00807 0.00000 -0.07573 -0.07566 1.94106 A32 1.87344 0.00160 0.00000 0.02230 0.02160 1.89504 A33 1.87344 0.00160 0.00000 0.02230 0.02160 1.89504 A34 1.91190 0.00110 0.00000 0.00983 0.00968 1.92157 A35 1.91190 0.00110 0.00000 0.00983 0.00968 1.92157 A36 1.87074 0.00347 0.00000 0.01795 0.01769 1.88843 A37 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 A38 1.95101 -0.00290 0.00000 -0.03698 -0.03839 1.91262 A39 1.95071 0.00338 0.00000 0.03617 0.03607 1.98678 A40 1.99175 -0.00099 0.00000 -0.03062 -0.03176 1.96000 A41 1.83642 -0.00157 0.00000 -0.00052 -0.00069 1.83573 A42 1.81458 0.00220 0.00000 0.04218 0.04285 1.85743 A43 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 A44 1.95101 -0.00290 0.00000 -0.03698 -0.03839 1.91262 A45 1.95071 0.00338 0.00000 0.03617 0.03607 1.98678 A46 1.99175 -0.00099 0.00000 -0.03062 -0.03176 1.96000 A47 1.83642 -0.00157 0.00000 -0.00052 -0.00069 1.83573 A48 1.81458 0.00220 0.00000 0.04218 0.04285 1.85743 A49 1.91062 -0.00017 0.00000 -0.00788 -0.00762 1.90300 A50 1.91062 -0.00017 0.00000 -0.00788 -0.00762 1.90300 D1 0.01340 0.00044 0.00000 0.00821 0.00812 0.02151 D2 3.13983 0.00112 0.00000 0.01274 0.01263 -3.13072 D3 -2.12264 0.00019 0.00000 0.00354 0.00364 -2.11900 D4 1.00380 0.00087 0.00000 0.00807 0.00815 1.01195 D5 2.12569 0.00019 0.00000 -0.00160 -0.00182 2.12387 D6 -1.03106 0.00087 0.00000 0.00293 0.00269 -1.02836 D7 -0.99398 0.00015 0.00000 -0.00289 -0.00291 -0.99688 D8 1.03621 -0.00053 0.00000 -0.00851 -0.00856 1.02765 D9 -3.11773 0.00019 0.00000 -0.00009 -0.00024 -3.11797 D10 1.16880 -0.00020 0.00000 -0.00845 -0.00846 1.16034 D11 -3.08420 -0.00087 0.00000 -0.01408 -0.01411 -3.09831 D12 -0.95495 -0.00015 0.00000 -0.00566 -0.00580 -0.96075 D13 -3.12063 0.00115 0.00000 0.01239 0.01244 -3.10818 D14 -1.09044 0.00047 0.00000 0.00677 0.00679 -1.08365 D15 1.03881 0.00120 0.00000 0.01518 0.01511 1.05391 D16 3.11893 -0.00130 0.00000 -0.01225 -0.01217 3.10676 D17 0.89149 0.00201 0.00000 0.05889 0.05832 0.94982 D18 -1.13433 -0.00105 0.00000 0.00656 0.00671 -1.12762 D19 0.97655 -0.00051 0.00000 -0.00047 -0.00032 0.97623 D20 -1.25089 0.00279 0.00000 0.07067 0.07018 -1.18071 D21 3.00647 -0.00027 0.00000 0.01834 0.01856 3.02504 D22 -1.03559 -0.00223 0.00000 -0.01941 -0.01933 -1.05491 D23 3.02016 0.00107 0.00000 0.05173 0.05117 3.07133 D24 0.99434 -0.00199 0.00000 -0.00060 -0.00044 0.99390 D25 -3.12519 -0.00084 0.00000 -0.00553 -0.00532 -3.13050 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.12519 0.00084 0.00000 0.00553 0.00532 3.13050 D29 -3.13984 -0.00112 0.00000 -0.01274 -0.01263 3.13072 D30 -1.00380 -0.00087 0.00000 -0.00807 -0.00815 -1.01195 D31 1.03106 -0.00087 0.00000 -0.00293 -0.00269 1.02836 D32 -0.01340 -0.00044 0.00000 -0.00821 -0.00811 -0.02151 D33 2.12264 -0.00019 0.00000 -0.00354 -0.00364 2.11900 D34 -2.12569 -0.00019 0.00000 0.00160 0.00182 -2.12387 D35 0.95495 0.00015 0.00000 0.00566 0.00580 0.96075 D36 -1.16880 0.00020 0.00000 0.00846 0.00846 -1.16034 D37 3.08420 0.00087 0.00000 0.01408 0.01411 3.09831 D38 3.11773 -0.00019 0.00000 0.00009 0.00025 3.11797 D39 0.99398 -0.00015 0.00000 0.00289 0.00291 0.99688 D40 -1.03621 0.00053 0.00000 0.00851 0.00856 -1.02765 D41 -1.03881 -0.00120 0.00000 -0.01518 -0.01511 -1.05391 D42 3.12063 -0.00115 0.00000 -0.01239 -0.01244 3.10818 D43 1.09044 -0.00047 0.00000 -0.00677 -0.00679 1.08365 D44 -0.97655 0.00051 0.00000 0.00046 0.00032 -0.97623 D45 1.25089 -0.00279 0.00000 -0.07067 -0.07018 1.18071 D46 -3.00647 0.00027 0.00000 -0.01834 -0.01856 -3.02504 D47 -3.11893 0.00130 0.00000 0.01225 0.01217 -3.10676 D48 -0.89149 -0.00201 0.00000 -0.05889 -0.05833 -0.94982 D49 1.13433 0.00105 0.00000 -0.00656 -0.00671 1.12762 D50 1.03559 0.00223 0.00000 0.01941 0.01933 1.05491 D51 -3.02016 -0.00107 0.00000 -0.05173 -0.05117 -3.07133 D52 -0.99434 0.00199 0.00000 0.00060 0.00044 -0.99389 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11320 -0.00123 0.00000 -0.01680 -0.01683 2.09637 D55 -2.11179 -0.00002 0.00000 -0.00040 -0.00032 -2.11211 D56 -2.11320 0.00123 0.00000 0.01679 0.01683 -2.09637 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.05820 0.00121 0.00000 0.01640 0.01651 2.07471 D59 2.11179 0.00002 0.00000 0.00040 0.00032 2.11211 D60 -2.05820 -0.00121 0.00000 -0.01640 -0.01651 -2.07471 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.33026 0.00479 0.00000 0.04386 0.04430 2.37456 D63 -1.75072 -0.00345 0.00000 -0.02898 -0.02910 -1.77983 D64 0.32227 0.00047 0.00000 -0.00155 -0.00136 0.32090 D65 -2.33026 -0.00479 0.00000 -0.04386 -0.04430 -2.37456 D66 1.75072 0.00345 0.00000 0.02898 0.02910 1.77983 D67 -0.32227 -0.00047 0.00000 0.00155 0.00136 -0.32091 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.20452 0.00444 0.00000 0.07607 0.07573 -2.12878 D70 2.10085 0.00324 0.00000 0.04076 0.04059 2.14145 D71 2.20451 -0.00444 0.00000 -0.07607 -0.07573 2.12878 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -1.97782 -0.00121 0.00000 -0.03531 -0.03514 -2.01296 D74 -2.10085 -0.00324 0.00000 -0.04076 -0.04059 -2.14145 D75 1.97782 0.00121 0.00000 0.03531 0.03514 2.01296 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.88076 -0.00143 0.00000 -0.01819 -0.01825 -1.89902 D78 0.19607 -0.00027 0.00000 -0.00337 -0.00323 0.19284 D79 2.29515 -0.00108 0.00000 -0.01875 -0.01959 2.27556 D80 1.88076 0.00143 0.00000 0.01819 0.01825 1.89902 D81 -0.19607 0.00027 0.00000 0.00336 0.00323 -0.19284 D82 -2.29515 0.00108 0.00000 0.01875 0.01959 -2.27556 Item Value Threshold Converged? Maximum Force 0.013039 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.134611 0.001800 NO RMS Displacement 0.023974 0.001200 NO Predicted change in Energy=-4.221578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793835 -1.291928 -0.025401 2 1 0 -0.819737 -2.384880 -0.051282 3 6 0 -2.022005 -0.668296 -0.665182 4 1 0 -2.819095 -1.286864 -1.069230 5 6 0 -2.022005 0.668295 -0.665183 6 1 0 -2.819095 1.286861 -1.069231 7 6 0 -0.793835 1.291927 -0.025402 8 1 0 -0.819738 2.384880 -0.051286 9 6 0 -0.697404 -0.776686 1.434664 10 1 0 -1.545279 -1.170936 2.004235 11 1 0 0.207803 -1.180690 1.900600 12 6 0 -0.697404 0.776689 1.434662 13 1 0 -1.545279 1.170939 2.004234 14 1 0 0.207802 1.180693 1.900598 15 6 0 2.312562 0.000000 0.309916 16 6 0 0.431590 -0.774719 -0.821551 17 6 0 0.431590 0.774718 -0.821552 18 1 0 3.369604 0.000000 0.030628 19 1 0 0.413204 -1.189640 -1.833089 20 1 0 0.413204 1.189638 -1.833091 21 1 0 2.189982 0.000001 1.400293 22 8 0 1.696127 1.151133 -0.250786 23 8 0 1.696128 -1.151133 -0.250784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093566 0.000000 3 C 1.518762 2.183799 0.000000 4 H 2.278439 2.497857 1.086845 0.000000 5 C 2.400041 3.338293 1.336591 2.149709 0.000000 6 H 3.441136 4.302945 2.149709 2.573725 1.086846 7 C 2.583855 3.676990 2.400041 3.441136 1.518762 8 H 3.676990 4.769760 3.338293 4.302945 2.183799 9 C 1.551309 2.193009 2.485089 3.321345 2.872611 10 H 2.167655 2.495040 2.757844 3.328999 3.276558 11 H 2.173736 2.513117 3.437706 4.241848 3.869629 12 C 2.533822 3.495499 2.872611 3.876763 2.485088 13 H 3.278688 4.170780 3.276558 4.136373 2.757844 14 H 3.290380 4.192730 3.869629 4.906202 3.437706 15 C 3.381008 3.953405 4.492873 5.467354 4.492873 16 C 1.550170 2.179851 2.460875 3.300090 2.850766 17 C 2.531116 3.484565 2.850767 3.857255 2.460875 18 H 4.359637 4.821301 5.477245 6.416050 5.477245 19 H 2.176038 2.474586 2.750645 3.322753 3.278135 20 H 3.298917 4.179972 3.278135 4.142982 2.750645 21 H 3.550330 4.105257 4.738527 5.731092 4.738527 22 O 3.495605 4.344279 4.160114 5.196240 3.772183 23 O 2.504103 2.809183 3.772183 4.590807 4.160114 6 7 8 9 10 6 H 0.000000 7 C 2.278439 0.000000 8 H 2.497857 1.093566 0.000000 9 C 3.876763 2.533822 3.495499 0.000000 10 H 4.136372 3.278688 4.170780 1.094868 0.000000 11 H 4.906202 3.290380 4.192730 1.095315 1.756169 12 C 3.321345 1.551309 2.193009 1.553375 2.199215 13 H 3.328999 2.167655 2.495040 2.199215 2.341876 14 H 4.241847 2.173736 2.513117 2.206316 2.934995 15 C 5.467355 3.381009 3.953406 3.305782 4.373185 16 C 3.857255 2.531116 3.484565 2.522922 3.471321 17 C 3.300090 1.550170 2.179851 2.961755 3.959628 18 H 6.416050 4.359638 4.821301 4.372083 5.424232 19 H 4.142982 3.298917 4.179971 3.475944 4.308255 20 H 3.322754 2.176038 2.474586 3.972166 4.912539 21 H 5.731092 3.550331 4.105258 2.990221 3.960810 22 O 4.590807 2.504103 2.809183 3.505170 4.580812 23 O 5.196240 3.495605 4.344280 2.951261 3.948699 11 12 13 14 15 11 H 0.000000 12 C 2.206316 0.000000 13 H 2.934995 1.094868 0.000000 14 H 2.361383 1.095315 1.756169 0.000000 15 C 2.890383 3.305782 4.373185 2.890384 0.000000 16 C 2.761340 2.961755 3.959629 3.359139 2.327759 17 C 3.359139 2.522922 3.471321 2.761340 2.327759 18 H 3.858473 4.372084 5.424232 3.858473 1.093316 19 H 3.739346 3.972166 4.912539 4.427312 3.100851 20 H 4.427312 3.475944 4.308255 3.739345 3.100851 21 H 2.360799 2.990222 3.960810 2.360800 1.097246 22 O 3.504421 2.951260 3.948698 2.616188 1.421086 23 O 2.616188 3.505171 4.580813 3.504422 1.421085 16 17 18 19 20 16 C 0.000000 17 C 1.549437 0.000000 18 H 3.155681 3.155681 0.000000 19 H 1.093484 2.209581 3.691746 0.000000 20 H 2.209581 1.093484 3.691746 2.379278 0.000000 21 H 2.937469 2.937469 1.807620 3.876461 3.876461 22 O 2.373548 1.437538 2.050567 3.103030 2.037416 23 O 1.437538 2.373548 2.050567 2.037416 3.103030 21 22 23 21 H 0.000000 22 O 2.072452 0.000000 23 O 2.072452 2.302266 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 0.799523 1.291928 -0.028618 2 1 0 0.825420 2.384880 -0.054505 3 6 0 2.027565 0.668296 -0.668645 4 1 0 2.824574 1.286863 -1.072853 5 6 0 2.027565 -0.668295 -0.668646 6 1 0 2.824575 -1.286861 -1.072855 7 6 0 0.799524 -1.291928 -0.028619 8 1 0 0.825421 -2.384880 -0.054508 9 6 0 0.703386 0.776687 1.431466 10 1 0 1.551375 1.170937 2.000867 11 1 0 -0.201727 1.180690 1.897584 12 6 0 0.703386 -0.776689 1.431465 13 1 0 1.551375 -1.170939 2.000866 14 1 0 -0.201727 -1.180693 1.897583 15 6 0 -2.306806 0.000000 0.307322 16 6 0 -0.426061 0.774719 -0.824522 17 6 0 -0.426061 -0.774718 -0.824523 18 1 0 -3.363904 0.000000 0.028246 19 1 0 -0.407878 1.189640 -1.836064 20 1 0 -0.407878 -1.189638 -1.836065 21 1 0 -2.184007 0.000000 1.397675 22 8 0 -1.690484 -1.151133 -0.253503 23 8 0 -1.690484 1.151133 -0.253502 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131785 1.1749096 1.0760473 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 675.8535954028 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: "H:\Y3\TS\Exercise 2\Porducts\exo\exo_productIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000237 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501290 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000828227 -0.000367603 -0.001054743 2 1 0.000146404 -0.000326947 0.000210902 3 6 0.002335671 -0.003877071 0.000505598 4 1 -0.000592976 0.000880989 -0.000152820 5 6 0.002335596 0.003877143 0.000505556 6 1 -0.000592974 -0.000881020 -0.000152817 7 6 -0.000828057 0.000367526 -0.001054896 8 1 0.000146383 0.000326981 0.000210921 9 6 -0.000468026 -0.000844994 0.001462974 10 1 -0.000096686 0.000523326 0.000120854 11 1 0.000187737 0.000446455 -0.000572405 12 6 -0.000468052 0.000845001 0.001463146 13 1 -0.000096678 -0.000523347 0.000120802 14 1 0.000187750 -0.000446467 -0.000572441 15 6 -0.008448193 0.000000155 -0.007949914 16 6 0.004579873 -0.002796105 0.001422594 17 6 0.004579628 0.002796128 0.001422623 18 1 0.002138552 -0.000000004 0.001956935 19 1 -0.000660970 0.000472140 -0.000634382 20 1 -0.000660958 -0.000472142 -0.000634373 21 1 0.001889162 -0.000000003 0.002513784 22 8 -0.002392410 -0.005024591 0.000431095 23 8 -0.002392551 0.005024452 0.000431006 ------------------------------------------------------------------- Cartesian Forces: Max 0.008448193 RMS 0.002202765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005118058 RMS 0.000931875 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= 2.90D-01 DXNew= 5.0454D-01 8.6865D-01 Trust test= 1.03D+00 RLast= 2.90D-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 --- 0.08430 0.08831 0.09161 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15550 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23705 0.24191 Eigenvalues --- 0.25246 0.25776 0.27139 0.27760 0.27794 Eigenvalues --- 0.29958 0.32055 0.32905 0.32923 0.32939 Eigenvalues --- 0.33108 0.33158 0.33250 0.33287 0.33738 Eigenvalues --- 0.34360 0.35016 0.36138 0.36216 0.36267 Eigenvalues --- 0.39366 0.39476 0.51662 RFO step: Lambda=-5.94491399D-04 EMin= 3.65465011D-03 Quartic linear search produced a step of 0.10586. Iteration 1 RMS(Cart)= 0.00902698 RMS(Int)= 0.00009114 Iteration 2 RMS(Cart)= 0.00007530 RMS(Int)= 0.00004028 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06654 0.00032 -0.00271 0.00185 -0.00086 2.06568 R2 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R3 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R4 2.92940 -0.00015 -0.00072 -0.00012 -0.00082 2.92857 R5 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R6 2.52579 0.00265 -0.00109 0.00539 0.00430 2.53009 R7 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R8 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R9 2.06654 0.00032 -0.00271 0.00185 -0.00086 2.06568 R10 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R11 2.92940 -0.00015 -0.00072 -0.00012 -0.00082 2.92857 R12 2.06900 -0.00005 -0.00175 0.00033 -0.00141 2.06759 R13 2.06985 -0.00025 -0.00189 -0.00030 -0.00219 2.06765 R14 2.93545 0.00055 0.00184 0.00092 0.00272 2.93818 R15 2.06900 -0.00005 -0.00175 0.00033 -0.00141 2.06759 R16 2.06985 -0.00025 -0.00189 -0.00030 -0.00219 2.06765 R17 2.06607 0.00157 -0.00124 0.00549 0.00425 2.07032 R18 2.07349 0.00229 -0.00038 0.00758 0.00720 2.08070 R19 2.68546 -0.00402 -0.00349 -0.01166 -0.01511 2.67035 R20 2.68546 -0.00402 -0.00349 -0.01166 -0.01511 2.67035 R21 2.92801 0.00059 -0.00161 0.00648 0.00487 2.93288 R22 2.06638 0.00042 -0.00267 0.00217 -0.00049 2.06589 R23 2.71655 -0.00512 -0.00124 -0.01362 -0.01487 2.70168 R24 2.06638 0.00042 -0.00267 0.00217 -0.00049 2.06589 R25 2.71655 -0.00512 -0.00124 -0.01362 -0.01487 2.70168 A1 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A2 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A3 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A4 1.88637 0.00005 0.00131 -0.00059 0.00072 1.88710 A5 1.86075 -0.00064 0.00162 -0.00653 -0.00492 1.85583 A6 1.90015 0.00006 -0.00076 -0.00002 -0.00078 1.89937 A7 2.11295 0.00103 0.00348 0.00500 0.00848 2.12142 A8 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A9 2.17626 -0.00116 -0.00285 -0.00803 -0.01089 2.16537 A10 2.17626 -0.00116 -0.00285 -0.00803 -0.01089 2.16537 A11 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A12 2.11295 0.00103 0.00348 0.00500 0.00848 2.12142 A13 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A14 1.88637 0.00005 0.00131 -0.00059 0.00072 1.88710 A15 1.86075 -0.00064 0.00162 -0.00653 -0.00492 1.85583 A16 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A17 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A18 1.90015 0.00006 -0.00076 -0.00002 -0.00078 1.89937 A19 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90319 A20 1.90629 -0.00025 -0.00007 -0.00453 -0.00459 1.90170 A21 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A22 1.86073 0.00028 0.00018 0.00474 0.00491 1.86563 A23 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A24 1.94856 -0.00018 0.00131 -0.00538 -0.00409 1.94447 A25 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A26 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90319 A27 1.90629 -0.00025 -0.00007 -0.00453 -0.00460 1.90170 A28 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A29 1.94856 -0.00018 0.00131 -0.00538 -0.00409 1.94447 A30 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A31 1.94106 -0.00226 -0.00801 -0.02236 -0.03035 1.91071 A32 1.89504 0.00030 0.00229 0.00479 0.00693 1.90197 A33 1.89504 0.00030 0.00229 0.00479 0.00693 1.90197 A34 1.92157 0.00034 0.00102 0.00510 0.00607 1.92764 A35 1.92157 0.00034 0.00102 0.00510 0.00607 1.92764 A36 1.88843 0.00108 0.00187 0.00324 0.00504 1.89348 A37 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91227 A38 1.91262 0.00003 -0.00406 0.00249 -0.00174 1.91088 A39 1.98678 -0.00029 0.00382 -0.00724 -0.00342 1.98336 A40 1.96000 -0.00020 -0.00336 -0.00305 -0.00652 1.95347 A41 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83311 A42 1.85743 0.00069 0.00454 0.00829 0.01291 1.87034 A43 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91227 A44 1.91262 0.00003 -0.00406 0.00249 -0.00174 1.91088 A45 1.98678 -0.00029 0.00382 -0.00724 -0.00342 1.98336 A46 1.96000 -0.00020 -0.00336 -0.00305 -0.00652 1.95347 A47 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83311 A48 1.85743 0.00069 0.00454 0.00829 0.01291 1.87034 A49 1.90300 -0.00005 -0.00081 -0.00127 -0.00204 1.90095 A50 1.90300 -0.00005 -0.00081 -0.00127 -0.00204 1.90095 D1 0.02151 0.00006 0.00086 0.00429 0.00516 0.02667 D2 -3.13072 -0.00010 0.00134 -0.00192 -0.00060 -3.13133 D3 -2.11900 -0.00011 0.00039 0.00189 0.00230 -2.11669 D4 1.01195 -0.00027 0.00086 -0.00433 -0.00346 1.00849 D5 2.12387 0.00013 -0.00019 0.00559 0.00539 2.12926 D6 -1.02836 -0.00004 0.00029 -0.00063 -0.00038 -1.02874 D7 -0.99688 -0.00022 -0.00031 0.00119 0.00088 -0.99600 D8 1.02765 0.00018 -0.00091 0.00770 0.00679 1.03444 D9 -3.11797 -0.00014 -0.00003 -0.00047 -0.00051 -3.11848 D10 1.16034 0.00019 -0.00090 0.00635 0.00546 1.16580 D11 -3.09831 0.00058 -0.00149 0.01287 0.01137 -3.08695 D12 -0.96075 0.00027 -0.00061 0.00469 0.00407 -0.95668 D13 -3.10818 -0.00051 0.00132 -0.00168 -0.00036 -3.10854 D14 -1.08365 -0.00012 0.00072 0.00483 0.00555 -1.07810 D15 1.05391 -0.00043 0.00160 -0.00334 -0.00175 1.05216 D16 3.10676 0.00023 -0.00129 0.00228 0.00101 3.10777 D17 0.94982 0.00028 0.00617 0.00332 0.00943 0.95925 D18 -1.12762 -0.00042 0.00071 -0.00426 -0.00355 -1.13116 D19 0.97623 0.00008 -0.00003 -0.00053 -0.00054 0.97569 D20 -1.18071 0.00014 0.00743 0.00051 0.00789 -1.17283 D21 3.02504 -0.00057 0.00196 -0.00707 -0.00509 3.01994 D22 -1.05491 0.00034 -0.00205 0.00363 0.00159 -1.05332 D23 3.07133 0.00039 0.00542 0.00467 0.01002 3.08135 D24 0.99390 -0.00031 -0.00005 -0.00291 -0.00296 0.99094 D25 -3.13050 0.00015 -0.00056 0.00638 0.00579 -3.12471 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13050 -0.00015 0.00056 -0.00638 -0.00579 3.12471 D29 3.13072 0.00010 -0.00134 0.00192 0.00060 3.13133 D30 -1.01195 0.00027 -0.00086 0.00433 0.00346 -1.00849 D31 1.02836 0.00004 -0.00029 0.00063 0.00038 1.02874 D32 -0.02151 -0.00006 -0.00086 -0.00429 -0.00516 -0.02667 D33 2.11900 0.00011 -0.00039 -0.00189 -0.00230 2.11669 D34 -2.12387 -0.00013 0.00019 -0.00559 -0.00539 -2.12926 D35 0.96075 -0.00027 0.00061 -0.00469 -0.00407 0.95668 D36 -1.16034 -0.00019 0.00090 -0.00635 -0.00546 -1.16580 D37 3.09831 -0.00058 0.00149 -0.01287 -0.01137 3.08695 D38 3.11797 0.00014 0.00003 0.00047 0.00051 3.11848 D39 0.99688 0.00022 0.00031 -0.00119 -0.00088 0.99600 D40 -1.02765 -0.00018 0.00091 -0.00770 -0.00679 -1.03444 D41 -1.05391 0.00043 -0.00160 0.00334 0.00175 -1.05216 D42 3.10818 0.00051 -0.00132 0.00168 0.00036 3.10854 D43 1.08365 0.00012 -0.00072 -0.00484 -0.00555 1.07810 D44 -0.97623 -0.00008 0.00003 0.00053 0.00054 -0.97569 D45 1.18071 -0.00014 -0.00743 -0.00051 -0.00789 1.17283 D46 -3.02504 0.00057 -0.00196 0.00707 0.00509 -3.01994 D47 -3.10676 -0.00023 0.00129 -0.00228 -0.00101 -3.10777 D48 -0.94982 -0.00028 -0.00617 -0.00332 -0.00943 -0.95925 D49 1.12762 0.00042 -0.00071 0.00426 0.00355 1.13116 D50 1.05491 -0.00034 0.00205 -0.00363 -0.00160 1.05332 D51 -3.07133 -0.00039 -0.00542 -0.00467 -0.01002 -3.08135 D52 -0.99389 0.00031 0.00005 0.00291 0.00296 -0.99094 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.09637 0.00033 -0.00178 0.00717 0.00538 2.10175 D55 -2.11211 0.00036 -0.00003 0.00773 0.00770 -2.10441 D56 -2.09637 -0.00033 0.00178 -0.00717 -0.00538 -2.10175 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07471 0.00003 0.00175 0.00056 0.00232 2.07703 D59 2.11211 -0.00036 0.00003 -0.00773 -0.00769 2.10441 D60 -2.07471 -0.00003 -0.00175 -0.00056 -0.00232 -2.07703 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.37456 0.00137 0.00469 0.02232 0.02711 2.40166 D63 -1.77983 -0.00102 -0.00308 0.00098 -0.00215 -1.78197 D64 0.32090 0.00026 -0.00014 0.01223 0.01213 0.33304 D65 -2.37456 -0.00137 -0.00469 -0.02232 -0.02711 -2.40166 D66 1.77983 0.00102 0.00308 -0.00098 0.00215 1.78197 D67 -0.32091 -0.00026 0.00014 -0.01223 -0.01213 -0.33304 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12878 -0.00009 0.00802 -0.00232 0.00566 -2.12312 D70 2.14145 -0.00050 0.00430 -0.00920 -0.00492 2.13652 D71 2.12878 0.00009 -0.00802 0.00232 -0.00566 2.12312 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.01296 -0.00042 -0.00372 -0.00688 -0.01058 -2.02354 D74 -2.14145 0.00050 -0.00430 0.00920 0.00492 -2.13652 D75 2.01296 0.00042 0.00372 0.00688 0.01058 2.02354 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89902 0.00016 -0.00193 0.01029 0.00832 -1.89070 D78 0.19284 -0.00002 -0.00034 0.00661 0.00627 0.19911 D79 2.27556 -0.00018 -0.00207 0.00584 0.00365 2.27921 D80 1.89902 -0.00016 0.00193 -0.01029 -0.00832 1.89070 D81 -0.19284 0.00002 0.00034 -0.00661 -0.00627 -0.19911 D82 -2.27556 0.00018 0.00207 -0.00584 -0.00365 -2.27921 Item Value Threshold Converged? Maximum Force 0.005118 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.060068 0.001800 NO RMS Displacement 0.009042 0.001200 NO Predicted change in Energy=-3.418976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790766 -1.294981 -0.026725 2 1 0 -0.816121 -2.387511 -0.051667 3 6 0 -2.014162 -0.669435 -0.666202 4 1 0 -2.819465 -1.278595 -1.069980 5 6 0 -2.014162 0.669433 -0.666203 6 1 0 -2.819465 1.278593 -1.069982 7 6 0 -0.790766 1.294981 -0.026727 8 1 0 -0.816122 2.387510 -0.051671 9 6 0 -0.691398 -0.777407 1.434822 10 1 0 -1.535085 -1.169578 2.010578 11 1 0 0.218758 -1.176820 1.892275 12 6 0 -0.691398 0.777409 1.434821 13 1 0 -1.535085 1.169581 2.010576 14 1 0 0.218758 1.176823 1.892273 15 6 0 2.291685 0.000000 0.310289 16 6 0 0.431825 -0.776007 -0.825233 17 6 0 0.431825 0.776006 -0.825234 18 1 0 3.358840 0.000001 0.062415 19 1 0 0.405212 -1.184223 -1.839031 20 1 0 0.405212 1.184221 -1.839033 21 1 0 2.168966 0.000001 1.404486 22 8 0 1.688900 1.146742 -0.254032 23 8 0 1.688900 -1.146742 -0.254030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093109 0.000000 3 C 1.515565 2.182829 0.000000 4 H 2.281287 2.506001 1.087486 0.000000 5 C 2.400948 3.340339 1.338868 2.146243 0.000000 6 H 3.439082 4.300077 2.146243 2.557188 1.087486 7 C 2.589962 3.682663 2.400948 3.439082 1.515565 8 H 3.682663 4.775021 3.340339 4.300077 2.182829 9 C 1.553666 2.194912 2.485089 3.324740 2.873562 10 H 2.172634 2.500624 2.764925 3.339364 3.282778 11 H 2.171557 2.513097 3.433537 4.244539 3.865280 12 C 2.537871 3.498846 2.873562 3.876835 2.485089 13 H 3.283089 4.174046 3.282779 4.139206 2.764925 14 H 3.288085 4.189791 3.865280 4.902531 3.433537 15 C 3.360366 3.935693 4.465646 5.446448 4.465646 16 C 1.549735 2.180073 2.453468 3.298997 2.845601 17 C 2.534035 3.487638 2.845601 3.853852 2.453468 18 H 4.347890 4.810771 5.463348 6.410036 5.463348 19 H 2.174186 2.476737 2.737500 3.316457 3.265722 20 H 3.295643 4.176553 3.265722 4.129823 2.737500 21 H 3.533462 4.090396 4.715342 5.713338 4.715342 22 O 3.487466 4.336706 4.145003 5.183954 3.756378 23 O 2.494471 2.802783 3.756378 4.583504 4.145003 6 7 8 9 10 6 H 0.000000 7 C 2.281287 0.000000 8 H 2.506001 1.093109 0.000000 9 C 3.876835 2.537871 3.498846 0.000000 10 H 4.139206 3.283089 4.174046 1.094121 0.000000 11 H 4.902531 3.288085 4.189791 1.094156 1.757843 12 C 3.324740 1.553666 2.194913 1.554816 2.198650 13 H 3.339364 2.172634 2.500624 2.198650 2.339160 14 H 4.244539 2.171557 2.513097 2.203783 2.931818 15 C 5.446448 3.360366 3.935693 3.281420 4.347765 16 C 3.853851 2.534035 3.487638 2.523783 3.473537 17 C 3.298997 1.549735 2.180073 2.963541 3.961801 18 H 6.410036 4.347890 4.810772 4.346526 5.395716 19 H 4.129823 3.295643 4.176553 3.476516 4.310969 20 H 3.316457 2.174186 2.476737 3.970977 4.911682 21 H 5.713338 3.533462 4.090396 2.964281 3.931317 22 O 4.583504 2.494471 2.802783 3.495768 4.570325 23 O 5.183954 3.487466 4.336707 2.941844 3.939930 11 12 13 14 15 11 H 0.000000 12 C 2.203783 0.000000 13 H 2.931818 1.094121 0.000000 14 H 2.353642 1.094156 1.757843 0.000000 15 C 2.860876 3.281420 4.347765 2.860876 0.000000 16 C 2.755159 2.963541 3.961801 3.353175 2.313153 17 C 3.353175 2.523783 3.473537 2.755158 2.313153 18 H 3.820132 4.346526 5.395716 3.820132 1.095564 19 H 3.735969 3.970977 4.911682 4.419495 3.095278 20 H 4.419495 3.476516 4.310969 3.735969 3.095278 21 H 2.329411 2.964281 3.931317 2.329411 1.101057 22 O 3.488107 2.941844 3.939930 2.601701 1.413090 23 O 2.601701 3.495768 4.570325 3.488107 1.413090 16 17 18 19 20 16 C 0.000000 17 C 1.552014 0.000000 18 H 3.155554 3.155554 0.000000 19 H 1.093222 2.207032 3.706993 0.000000 20 H 2.207032 1.093222 3.706993 2.368444 0.000000 21 H 2.931125 2.931125 1.793587 3.877321 3.877321 22 O 2.367165 1.429669 2.050330 3.097334 2.039973 23 O 1.429669 2.367165 2.050330 2.039972 3.097334 21 22 23 21 H 0.000000 22 O 2.072717 0.000000 23 O 2.072717 2.293484 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 0.796074 1.294981 -0.027731 2 1 0 0.821454 2.387511 -0.052648 3 6 0 2.020115 0.669434 -0.665972 4 1 0 2.825825 1.278594 -1.068936 5 6 0 2.020115 -0.669434 -0.665972 6 1 0 2.825825 -1.278594 -1.068937 7 6 0 0.796074 -1.294981 -0.027732 8 1 0 0.821455 -2.387511 -0.052649 9 6 0 0.695229 0.777408 1.433715 10 1 0 1.538334 1.169579 2.010323 11 1 0 -0.215388 1.176821 1.890248 12 6 0 0.695229 -0.777408 1.433715 13 1 0 1.538334 -1.169580 2.010322 14 1 0 -0.215388 -1.176821 1.890247 15 6 0 -2.286716 0.000000 0.306170 16 6 0 -0.425710 0.776007 -0.827474 17 6 0 -0.425710 -0.776007 -0.827474 18 1 0 -3.353620 0.000000 0.057217 19 1 0 -0.398073 1.184222 -1.841244 20 1 0 -0.398073 -1.184222 -1.841245 21 1 0 -2.165102 0.000000 1.400490 22 8 0 -1.683361 -1.146742 -0.257541 23 8 0 -1.683361 1.146742 -0.257541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115839 1.1830416 1.0837446 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 677.1241491664 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: "H:\Y3\TS\Exercise 2\Porducts\exo\exo_productIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000773 0.000000 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.584850253 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.001110884 0.000597418 -0.000412595 2 1 0.000148641 -0.000606604 0.000173079 3 6 -0.000027470 -0.001073024 0.000235562 4 1 0.000189760 0.000435444 0.000045876 5 6 -0.000027463 0.001073012 0.000235570 6 1 0.000189753 -0.000435438 0.000045872 7 6 -0.001110852 -0.000597365 -0.000412633 8 1 0.000148645 0.000606562 0.000173084 9 6 -0.000145298 0.000262913 -0.000115705 10 1 -0.000318335 0.000008114 0.000062802 11 1 0.000332400 -0.000114634 0.000193722 12 6 -0.000145299 -0.000262935 -0.000115702 13 1 -0.000318346 -0.000008110 0.000062797 14 1 0.000332409 0.000114640 0.000193723 15 6 0.000285181 0.000000070 -0.000579479 16 6 0.000804414 -0.001270296 0.000981034 17 6 0.000804302 0.001270316 0.000981020 18 1 0.000837354 -0.000000004 0.000007036 19 1 0.000138968 -0.000282113 -0.000626916 20 1 0.000138979 0.000282110 -0.000626893 21 1 -0.000042212 -0.000000012 0.000824763 22 8 -0.000552295 -0.001259483 -0.000663001 23 8 -0.000552351 0.001259419 -0.000663019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270316 RMS 0.000562929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841800 RMS 0.000283188 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= 8.52D-02 DXNew= 8.4853D-01 2.5552D-01 Trust test= 1.02D+00 RLast= 8.52D-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 0.02799 0.03131 0.03617 Eigenvalues --- 0.04183 0.04407 0.04465 0.04930 0.04972 Eigenvalues --- 0.05200 0.05205 0.05546 0.06555 0.06885 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08459 0.08763 0.08871 0.10193 0.10269 Eigenvalues --- 0.11830 0.12032 0.12238 0.14975 0.15985 Eigenvalues --- 0.16309 0.19024 0.20801 0.23681 0.24185 Eigenvalues --- 0.25478 0.25785 0.27284 0.27767 0.27806 Eigenvalues --- 0.30069 0.32623 0.32905 0.32939 0.32939 Eigenvalues --- 0.33110 0.33158 0.33253 0.33287 0.33734 Eigenvalues --- 0.34298 0.35731 0.36101 0.36216 0.36760 Eigenvalues --- 0.38190 0.39346 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.66205560D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02736 -0.02736 Iteration 1 RMS(Cart)= 0.00483871 RMS(Int)= 0.00000768 Iteration 2 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R2 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R3 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R4 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R5 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R6 2.53009 0.00053 0.00012 0.00130 0.00141 2.53151 R7 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R8 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R9 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R10 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R11 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R12 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R13 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R14 2.93818 -0.00005 0.00007 -0.00017 -0.00010 2.93808 R15 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R16 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R17 2.07032 0.00081 0.00012 0.00258 0.00270 2.07301 R18 2.08070 0.00082 0.00020 0.00283 0.00302 2.08372 R19 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 R20 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 R21 2.93288 0.00083 0.00013 0.00307 0.00320 2.93608 R22 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R23 2.70168 -0.00042 -0.00041 -0.00196 -0.00236 2.69932 R24 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R25 2.70168 -0.00042 -0.00041 -0.00196 -0.00236 2.69932 A1 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A2 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A3 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A4 1.88710 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A5 1.85583 0.00005 -0.00013 0.00009 -0.00005 1.85579 A6 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A7 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A8 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A9 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A10 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A11 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A12 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A13 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A14 1.88710 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A15 1.85583 0.00005 -0.00013 0.00009 -0.00005 1.85579 A16 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A17 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A18 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A19 1.90319 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A20 1.90170 0.00002 -0.00013 0.00079 0.00067 1.90236 A21 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A22 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A23 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A24 1.94447 -0.00007 -0.00011 0.00031 0.00020 1.94467 A25 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A26 1.90319 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A27 1.90170 0.00002 -0.00013 0.00079 0.00067 1.90236 A28 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A29 1.94447 -0.00007 -0.00011 0.00031 0.00020 1.94467 A30 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A31 1.91071 -0.00013 -0.00083 -0.00284 -0.00367 1.90704 A32 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A33 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A34 1.92764 0.00015 0.00017 0.00036 0.00052 1.92816 A35 1.92764 0.00015 0.00017 0.00036 0.00052 1.92816 A36 1.89348 -0.00082 0.00014 -0.00301 -0.00287 1.89060 A37 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A38 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A39 1.98336 0.00071 -0.00009 0.00578 0.00569 1.98905 A40 1.95347 0.00017 -0.00018 -0.00120 -0.00138 1.95209 A41 1.83311 -0.00041 -0.00007 -0.00173 -0.00181 1.83130 A42 1.87034 -0.00020 0.00035 -0.00148 -0.00113 1.86921 A43 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A44 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A45 1.98336 0.00071 -0.00009 0.00578 0.00569 1.98905 A46 1.95347 0.00017 -0.00018 -0.00120 -0.00138 1.95209 A47 1.83311 -0.00041 -0.00007 -0.00173 -0.00181 1.83130 A48 1.87034 -0.00020 0.00035 -0.00148 -0.00113 1.86921 A49 1.90095 0.00084 -0.00006 0.00366 0.00361 1.90456 A50 1.90095 0.00084 -0.00006 0.00366 0.00361 1.90456 D1 0.02667 -0.00008 0.00014 -0.00236 -0.00222 0.02446 D2 -3.13133 -0.00011 -0.00002 -0.00118 -0.00120 -3.13252 D3 -2.11669 0.00007 0.00006 -0.00065 -0.00059 -2.11728 D4 1.00849 0.00004 -0.00009 0.00053 0.00044 1.00893 D5 2.12926 -0.00009 0.00015 -0.00150 -0.00135 2.12790 D6 -1.02874 -0.00012 -0.00001 -0.00032 -0.00033 -1.02908 D7 -0.99600 -0.00006 0.00002 -0.00310 -0.00308 -0.99908 D8 1.03444 -0.00001 0.00019 -0.00195 -0.00176 1.03267 D9 -3.11848 -0.00002 -0.00001 -0.00084 -0.00085 -3.11934 D10 1.16580 -0.00009 0.00015 -0.00268 -0.00253 1.16327 D11 -3.08695 -0.00004 0.00031 -0.00152 -0.00121 -3.08816 D12 -0.95668 -0.00005 0.00011 -0.00041 -0.00030 -0.95698 D13 -3.10854 -0.00005 -0.00001 -0.00274 -0.00274 -3.11129 D14 -1.07810 0.00000 0.00015 -0.00158 -0.00143 -1.07954 D15 1.05216 -0.00001 -0.00005 -0.00047 -0.00052 1.05164 D16 3.10777 0.00013 0.00003 0.00208 0.00211 3.10987 D17 0.95925 0.00009 0.00026 0.00447 0.00473 0.96398 D18 -1.13116 -0.00004 -0.00010 0.00318 0.00308 -1.12808 D19 0.97569 -0.00001 -0.00001 -0.00022 -0.00024 0.97545 D20 -1.17283 -0.00005 0.00022 0.00217 0.00238 -1.17044 D21 3.01994 -0.00018 -0.00014 0.00088 0.00074 3.02068 D22 -1.05332 0.00015 0.00004 0.00101 0.00105 -1.05227 D23 3.08135 0.00012 0.00027 0.00340 0.00367 3.08502 D24 0.99094 -0.00002 -0.00008 0.00211 0.00203 0.99296 D25 -3.12471 0.00002 0.00016 -0.00127 -0.00111 -3.12582 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.12471 -0.00002 -0.00016 0.00127 0.00111 3.12582 D29 3.13133 0.00011 0.00002 0.00118 0.00120 3.13252 D30 -1.00849 -0.00004 0.00009 -0.00053 -0.00044 -1.00893 D31 1.02874 0.00012 0.00001 0.00032 0.00033 1.02908 D32 -0.02667 0.00008 -0.00014 0.00236 0.00222 -0.02446 D33 2.11669 -0.00007 -0.00006 0.00065 0.00059 2.11728 D34 -2.12926 0.00009 -0.00015 0.00150 0.00135 -2.12790 D35 0.95668 0.00005 -0.00011 0.00041 0.00030 0.95698 D36 -1.16580 0.00009 -0.00015 0.00268 0.00253 -1.16327 D37 3.08695 0.00004 -0.00031 0.00153 0.00121 3.08816 D38 3.11848 0.00002 0.00001 0.00084 0.00085 3.11934 D39 0.99600 0.00006 -0.00002 0.00310 0.00308 0.99908 D40 -1.03444 0.00001 -0.00019 0.00195 0.00176 -1.03267 D41 -1.05216 0.00001 0.00005 0.00047 0.00052 -1.05164 D42 3.10854 0.00005 0.00001 0.00274 0.00274 3.11129 D43 1.07810 0.00000 -0.00015 0.00158 0.00143 1.07954 D44 -0.97569 0.00001 0.00001 0.00022 0.00024 -0.97545 D45 1.17283 0.00005 -0.00022 -0.00217 -0.00238 1.17044 D46 -3.01994 0.00018 0.00014 -0.00088 -0.00074 -3.02068 D47 -3.10777 -0.00013 -0.00003 -0.00208 -0.00211 -3.10987 D48 -0.95925 -0.00009 -0.00026 -0.00447 -0.00473 -0.96398 D49 1.13116 0.00004 0.00010 -0.00318 -0.00308 1.12808 D50 1.05332 -0.00015 -0.00004 -0.00101 -0.00105 1.05227 D51 -3.08135 -0.00012 -0.00027 -0.00340 -0.00367 -3.08502 D52 -0.99094 0.00002 0.00008 -0.00211 -0.00203 -0.99296 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10175 -0.00005 0.00015 -0.00192 -0.00177 2.09998 D55 -2.10441 -0.00005 0.00021 -0.00143 -0.00122 -2.10563 D56 -2.10175 0.00005 -0.00015 0.00192 0.00177 -2.09998 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07703 0.00000 0.00006 0.00049 0.00055 2.07757 D59 2.10441 0.00005 -0.00021 0.00143 0.00122 2.10563 D60 -2.07703 0.00000 -0.00006 -0.00049 -0.00055 -2.07757 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.40166 -0.00004 0.00074 0.00059 0.00133 2.40299 D63 -1.78197 0.00010 -0.00006 -0.00104 -0.00110 -1.78307 D64 0.33304 -0.00015 0.00033 -0.00230 -0.00197 0.33107 D65 -2.40166 0.00004 -0.00074 -0.00059 -0.00133 -2.40299 D66 1.78197 -0.00010 0.00006 0.00104 0.00110 1.78307 D67 -0.33304 0.00015 -0.00033 0.00230 0.00197 -0.33107 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12312 0.00013 0.00015 0.00225 0.00241 -2.12072 D70 2.13652 0.00052 -0.00013 0.00561 0.00547 2.14199 D71 2.12312 -0.00013 -0.00015 -0.00225 -0.00241 2.12072 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02354 0.00039 -0.00029 0.00335 0.00306 -2.02048 D74 -2.13652 -0.00052 0.00013 -0.00561 -0.00547 -2.14199 D75 2.02354 -0.00039 0.00029 -0.00335 -0.00306 2.02048 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89070 0.00006 0.00023 -0.00251 -0.00228 -1.89298 D78 0.19911 0.00000 0.00017 -0.00102 -0.00085 0.19826 D79 2.27921 -0.00011 0.00010 -0.00398 -0.00388 2.27533 D80 1.89070 -0.00006 -0.00023 0.00251 0.00228 1.89298 D81 -0.19911 0.00000 -0.00017 0.00102 0.00085 -0.19826 D82 -2.27921 0.00011 -0.00010 0.00398 0.00388 -2.27533 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.027590 0.001800 NO RMS Displacement 0.004836 0.001200 NO Predicted change in Energy=-3.139704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791754 -1.295685 -0.025068 2 1 0 -0.816068 -2.389111 -0.048151 3 6 0 -2.013490 -0.669808 -0.665786 4 1 0 -2.819019 -1.276089 -1.072161 5 6 0 -2.013490 0.669807 -0.665787 6 1 0 -2.819019 1.276086 -1.072163 7 6 0 -0.791754 1.295685 -0.025070 8 1 0 -0.816068 2.389111 -0.048155 9 6 0 -0.696648 -0.777382 1.436988 10 1 0 -1.543788 -1.168040 2.009287 11 1 0 0.211930 -1.177170 1.898378 12 6 0 -0.696648 0.777384 1.436987 13 1 0 -1.543789 1.168043 2.009285 14 1 0 0.211930 1.177173 1.898376 15 6 0 2.299593 0.000000 0.303717 16 6 0 0.433267 -0.776854 -0.822963 17 6 0 0.433266 0.776853 -0.822964 18 1 0 3.367490 0.000000 0.052746 19 1 0 0.405451 -1.184037 -1.838207 20 1 0 0.405451 1.184034 -1.838209 21 1 0 2.183565 0.000001 1.400253 22 8 0 1.692240 1.144772 -0.257278 23 8 0 1.692240 -1.144772 -0.257277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093940 0.000000 3 C 1.514886 2.184330 0.000000 4 H 2.281796 2.509826 1.087011 0.000000 5 C 2.401316 3.342495 1.339615 2.144883 0.000000 6 H 3.438055 4.300475 2.144883 2.552175 1.087011 7 C 2.591370 3.684949 2.401316 3.438055 1.514886 8 H 3.684949 4.778222 3.342495 4.300475 2.184330 9 C 1.554120 2.194897 2.483405 3.324002 2.872297 10 H 2.172659 2.500729 2.761317 3.336646 3.279378 11 H 2.172803 2.512879 3.432907 4.245061 3.865069 12 C 2.538555 3.499512 2.872297 3.875181 2.483405 13 H 3.282393 4.173245 3.279378 4.134646 2.761317 14 H 3.289688 4.190958 3.865069 4.901962 3.432907 15 C 3.367985 3.941955 4.471159 5.451755 4.471159 16 C 1.551289 2.181867 2.454136 3.299803 2.846779 17 C 2.536282 3.490631 2.846779 3.854093 2.454136 18 H 4.357082 4.818733 5.469906 6.416129 5.469906 19 H 2.175601 2.479640 2.736837 3.315495 3.265361 20 H 3.296936 4.178969 3.265361 4.127498 2.736837 21 H 3.544413 4.099211 4.725721 5.724254 4.725721 22 O 3.489983 4.338626 4.146325 5.184212 3.758312 23 O 2.499384 2.807796 3.758312 4.586146 4.146325 6 7 8 9 10 6 H 0.000000 7 C 2.281796 0.000000 8 H 2.509826 1.093940 0.000000 9 C 3.875181 2.538555 3.499512 0.000000 10 H 4.134646 3.282393 4.173245 1.094435 0.000000 11 H 4.901962 3.289688 4.190958 1.094635 1.759242 12 C 3.324002 1.554120 2.194897 1.554766 2.197692 13 H 3.336646 2.172659 2.500729 2.197692 2.336083 14 H 4.245061 2.172803 2.512879 2.204241 2.931701 15 C 5.451755 3.367985 3.941955 3.296374 4.364042 16 C 3.854093 2.536282 3.490631 2.526674 3.476120 17 C 3.299803 1.551289 2.181867 2.966435 3.963963 18 H 6.416129 4.357082 4.818733 4.363217 5.414150 19 H 4.127498 3.296936 4.178969 3.479496 4.313120 20 H 3.315495 2.175601 2.479640 3.973498 4.912740 21 H 5.724254 3.544414 4.099211 2.983505 3.953278 22 O 4.586146 2.499384 2.807796 3.503141 4.578023 23 O 5.184212 3.489983 4.338626 2.951660 3.950915 11 12 13 14 15 11 H 0.000000 12 C 2.204241 0.000000 13 H 2.931701 1.094435 0.000000 14 H 2.354342 1.094635 1.759242 0.000000 15 C 2.878716 3.296374 4.364042 2.878716 0.000000 16 C 2.759518 2.966435 3.963963 3.357513 2.314321 17 C 3.357513 2.526674 3.476120 2.759518 2.314321 18 H 3.840526 4.363217 5.414150 3.840526 1.096992 19 H 3.741599 3.973498 4.912740 4.424343 3.094763 20 H 4.424344 3.479496 4.313120 3.741599 3.094763 21 H 2.349725 2.983505 3.953278 2.349725 1.102657 22 O 3.497082 2.951659 3.950915 2.615189 1.412125 23 O 2.615189 3.503141 4.578023 3.497082 1.412125 16 17 18 19 20 16 C 0.000000 17 C 1.553707 0.000000 18 H 3.159119 3.159119 0.000000 19 H 1.094209 2.208298 3.708277 0.000000 20 H 2.208298 1.094209 3.708277 2.368071 0.000000 21 H 2.934235 2.934235 1.793725 3.879595 3.879595 22 O 2.365937 1.428418 2.052579 3.094917 2.038801 23 O 1.428418 2.365937 2.052579 2.038801 3.094917 21 22 23 21 H 0.000000 22 O 2.073478 0.000000 23 O 2.073478 2.289544 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 0.797516 1.295685 -0.028633 2 1 0 0.821775 2.389111 -0.051775 3 6 0 2.017710 0.669808 -0.672283 4 1 0 2.822261 1.276088 -1.080591 5 6 0 2.017710 -0.669807 -0.672283 6 1 0 2.822261 -1.276087 -1.080592 7 6 0 0.797516 -1.295685 -0.028633 8 1 0 0.821775 -2.389111 -0.051776 9 6 0 0.705922 0.777383 1.433647 10 1 0 1.554434 1.168042 2.003910 11 1 0 -0.201545 1.177171 1.897218 12 6 0 0.705922 -0.777383 1.433647 13 1 0 1.554435 -1.168042 2.003910 14 1 0 -0.201545 -1.177171 1.897218 15 6 0 -2.293032 0.000000 0.307577 16 6 0 -0.429417 0.776854 -0.823583 17 6 0 -0.429417 -0.776854 -0.823583 18 1 0 -3.361529 0.000000 0.059171 19 1 0 -0.404040 1.184036 -1.838891 20 1 0 -0.404040 -1.184035 -1.838891 21 1 0 -2.174371 0.000000 1.403831 22 8 0 -1.687028 -1.144772 -0.254875 23 8 0 -1.687028 1.144772 -0.254875 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116247 1.1797056 1.0812192 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 676.7341152699 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: "H:\Y3\TS\Exercise 2\Porducts\exo\exo_productIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001528 0.000000 Ang= 0.18 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) = -500.584876128 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 -0.000165324 0.000129859 -0.000055721 2 1 0.000028035 -0.000069441 0.000038422 3 6 0.000076076 0.000008279 0.000005437 4 1 0.000061272 0.000054525 0.000022188 5 6 0.000076082 -0.000008291 0.000005442 6 1 0.000061270 -0.000054520 0.000022186 7 6 -0.000165317 -0.000129845 -0.000055725 8 1 0.000028036 0.000069434 0.000038423 9 6 0.000081376 0.000175421 -0.000143261 10 1 -0.000028253 -0.000072497 0.000014767 11 1 0.000135991 -0.000009975 0.000080205 12 6 0.000081381 -0.000175428 -0.000143270 13 1 -0.000028256 0.000072500 0.000014768 14 1 0.000135992 0.000009976 0.000080210 15 6 0.000053455 0.000000033 0.000600739 16 6 0.000171267 -0.000357577 0.000059367 17 6 0.000171230 0.000357574 0.000059360 18 1 -0.000117978 0.000000000 -0.000266672 19 1 -0.000000381 -0.000110359 -0.000044088 20 1 -0.000000376 0.000110360 -0.000044085 21 1 -0.000148107 -0.000000003 0.000008736 22 8 -0.000253719 0.000255410 -0.000148707 23 8 -0.000253752 -0.000255435 -0.000148721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600739 RMS 0.000144330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330012 RMS 0.000089299 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= -2.59D-05 DEPred=-3.14D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6550D-02 Trust test= 8.24D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01282 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04523 0.04930 0.04931 Eigenvalues --- 0.05187 0.05198 0.05732 0.06550 0.06889 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08134 Eigenvalues --- 0.08173 0.08871 0.09504 0.10262 0.10290 Eigenvalues --- 0.11818 0.11997 0.12224 0.14574 0.15987 Eigenvalues --- 0.16330 0.19028 0.21035 0.23987 0.24198 Eigenvalues --- 0.25494 0.25788 0.27743 0.27808 0.28344 Eigenvalues --- 0.30260 0.32561 0.32905 0.32939 0.32945 Eigenvalues --- 0.33055 0.33148 0.33158 0.33287 0.33478 Eigenvalues --- 0.33874 0.35276 0.36093 0.36216 0.36237 Eigenvalues --- 0.38318 0.39349 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83373447D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84478 0.16790 -0.01268 Iteration 1 RMS(Cart)= 0.00206850 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000207 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 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R2 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R3 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R4 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R5 2.05415 -0.00008 0.00015 -0.00040 -0.00025 2.05391 R6 2.53151 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R7 2.05415 -0.00008 0.00015 -0.00040 -0.00025 2.05391 R8 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R11 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R12 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R13 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R14 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R15 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R16 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R17 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07300 R18 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R19 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R20 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R21 2.93608 0.00033 -0.00044 0.00217 0.00174 2.93782 R22 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R23 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R24 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R25 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 A1 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A2 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A3 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A4 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A5 1.85579 0.00003 -0.00005 0.00049 0.00043 1.85622 A6 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A7 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A8 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A9 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A10 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A11 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A12 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A13 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A14 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A15 1.85579 0.00003 -0.00005 0.00049 0.00043 1.85622 A16 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A17 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A18 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A19 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A20 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A21 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A22 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A23 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A24 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A25 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A26 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A27 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A28 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A29 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A30 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A31 1.90704 0.00022 0.00018 0.00150 0.00168 1.90873 A32 1.90477 -0.00016 -0.00035 -0.00085 -0.00119 1.90358 A33 1.90477 -0.00016 -0.00035 -0.00085 -0.00119 1.90358 A34 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A35 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A36 1.89060 0.00017 0.00051 -0.00057 -0.00007 1.89054 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A38 1.90995 0.00006 0.00012 0.00025 0.00037 1.91033 A39 1.98905 -0.00018 -0.00093 -0.00029 -0.00121 1.98784 A40 1.95209 0.00001 0.00013 0.00084 0.00097 1.95306 A41 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83114 A42 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A43 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A44 1.90995 0.00006 0.00012 0.00025 0.00037 1.91033 A45 1.98905 -0.00018 -0.00093 -0.00029 -0.00121 1.98784 A46 1.95209 0.00001 0.00013 0.00084 0.00097 1.95306 A47 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83114 A48 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A49 1.90456 -0.00019 -0.00059 0.00034 -0.00025 1.90431 A50 1.90456 -0.00019 -0.00059 0.00034 -0.00025 1.90431 D1 0.02446 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D2 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D3 -2.11728 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D4 1.00893 -0.00009 -0.00011 -0.00057 -0.00069 1.00824 D5 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D6 -1.02908 0.00000 0.00005 0.00000 0.00005 -1.02903 D7 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D8 1.03267 -0.00002 0.00036 -0.00029 0.00007 1.03275 D9 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D10 1.16327 0.00006 0.00046 0.00051 0.00097 1.16425 D11 -3.08816 0.00005 0.00033 0.00053 0.00087 -3.08730 D12 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95634 D13 -3.11129 0.00006 0.00042 0.00084 0.00126 -3.11002 D14 -1.07954 0.00006 0.00029 0.00086 0.00116 -1.07838 D15 1.05164 0.00008 0.00006 0.00088 0.00094 1.05258 D16 3.10987 0.00003 -0.00031 0.00083 0.00052 3.11039 D17 0.96398 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D18 -1.12808 0.00001 -0.00052 -0.00010 -0.00062 -1.12870 D19 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D20 -1.17044 -0.00006 -0.00027 -0.00127 -0.00154 -1.17198 D21 3.02068 -0.00005 -0.00018 -0.00122 -0.00140 3.01928 D22 -1.05227 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D23 3.08502 -0.00008 -0.00044 -0.00156 -0.00200 3.08303 D24 0.99296 -0.00006 -0.00035 -0.00151 -0.00186 0.99110 D25 -3.12582 0.00003 0.00025 -0.00054 -0.00029 -3.12611 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.12582 -0.00003 -0.00025 0.00054 0.00029 3.12611 D29 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D30 -1.00893 0.00009 0.00011 0.00057 0.00069 -1.00824 D31 1.02908 0.00000 -0.00005 0.00000 -0.00005 1.02903 D32 -0.02446 0.00001 -0.00041 0.00108 0.00067 -0.02378 D33 2.11728 0.00006 -0.00012 0.00109 0.00097 2.11824 D34 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D35 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D36 -1.16327 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D37 3.08816 -0.00005 -0.00033 -0.00053 -0.00087 3.08730 D38 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D39 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D40 -1.03267 0.00002 -0.00036 0.00029 -0.00007 -1.03275 D41 -1.05164 -0.00008 -0.00006 -0.00088 -0.00094 -1.05258 D42 3.11129 -0.00006 -0.00042 -0.00084 -0.00126 3.11002 D43 1.07954 -0.00006 -0.00029 -0.00086 -0.00116 1.07838 D44 -0.97545 0.00003 -0.00003 0.00029 0.00026 -0.97519 D45 1.17044 0.00006 0.00027 0.00127 0.00154 1.17198 D46 -3.02068 0.00005 0.00018 0.00122 0.00140 -3.01928 D47 -3.10987 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D48 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D49 1.12808 -0.00001 0.00052 0.00010 0.00062 1.12870 D50 1.05227 0.00005 0.00014 0.00058 0.00072 1.05299 D51 -3.08502 0.00008 0.00044 0.00156 0.00200 -3.08303 D52 -0.99296 0.00006 0.00035 0.00151 0.00186 -0.99110 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.09998 -0.00004 0.00034 -0.00045 -0.00011 2.09987 D55 -2.10563 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D56 -2.09998 0.00004 -0.00034 0.00045 0.00011 -2.09987 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07757 -0.00001 -0.00006 0.00005 -0.00001 2.07757 D59 2.10563 0.00004 -0.00029 0.00040 0.00011 2.10575 D60 -2.07757 0.00001 0.00006 -0.00005 0.00001 -2.07757 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.40299 -0.00011 0.00014 0.00005 0.00019 2.40318 D63 -1.78307 0.00003 0.00014 0.00158 0.00173 -1.78135 D64 0.33107 0.00008 0.00046 0.00188 0.00234 0.33340 D65 -2.40299 0.00011 -0.00014 -0.00005 -0.00019 -2.40318 D66 1.78307 -0.00003 -0.00014 -0.00158 -0.00173 1.78135 D67 -0.33107 -0.00008 -0.00046 -0.00188 -0.00234 -0.33340 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12072 -0.00006 -0.00030 -0.00063 -0.00093 -2.12165 D70 2.14199 -0.00017 -0.00091 -0.00077 -0.00168 2.14031 D71 2.12072 0.00006 0.00030 0.00063 0.00093 2.12165 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02048 -0.00011 -0.00061 -0.00014 -0.00075 -2.02123 D74 -2.14199 0.00017 0.00091 0.00077 0.00168 -2.14031 D75 2.02048 0.00011 0.00061 0.00014 0.00075 2.02123 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89298 0.00010 0.00046 0.00202 0.00247 -1.89051 D78 0.19826 0.00003 0.00021 0.00115 0.00137 0.19963 D79 2.27533 0.00010 0.00065 0.00190 0.00255 2.27787 D80 1.89298 -0.00010 -0.00046 -0.00202 -0.00247 1.89051 D81 -0.19826 -0.00003 -0.00021 -0.00115 -0.00137 -0.19963 D82 -2.27533 -0.00010 -0.00065 -0.00190 -0.00255 -2.27787 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012639 0.001800 NO RMS Displacement 0.002069 0.001200 NO Predicted change in Energy=-3.897263D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791913 -1.295713 -0.025863 2 1 0 -0.816091 -2.389286 -0.048403 3 6 0 -2.013869 -0.669762 -0.665581 4 1 0 -2.819604 -1.275754 -1.071630 5 6 0 -2.013870 0.669760 -0.665582 6 1 0 -2.819604 1.275752 -1.071632 7 6 0 -0.791914 1.295713 -0.025865 8 1 0 -0.816092 2.389286 -0.048407 9 6 0 -0.694282 -0.777304 1.435928 10 1 0 -1.540434 -1.168392 2.009565 11 1 0 0.215354 -1.176838 1.896007 12 6 0 -0.694282 0.777306 1.435927 13 1 0 -1.540435 1.168395 2.009564 14 1 0 0.215354 1.176841 1.896005 15 6 0 2.296239 0.000001 0.306626 16 6 0 0.432895 -0.777314 -0.824092 17 6 0 0.432894 0.777313 -0.824094 18 1 0 3.364466 0.000001 0.057097 19 1 0 0.405757 -1.185539 -1.839109 20 1 0 0.405756 1.185536 -1.839111 21 1 0 2.176877 0.000001 1.402895 22 8 0 1.690842 1.144931 -0.256733 23 8 0 1.690843 -1.144931 -0.256731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094072 0.000000 3 C 1.514672 2.184569 0.000000 4 H 2.281569 2.510181 1.086881 0.000000 5 C 2.401146 3.342655 1.339522 2.144554 0.000000 6 H 3.437673 4.300414 2.144554 2.551506 1.086881 7 C 2.591426 3.685147 2.401146 3.437673 1.514672 8 H 3.685147 4.778572 3.342655 4.300414 2.184569 9 C 1.554063 2.194667 2.483791 3.324650 2.872569 10 H 2.172432 2.500098 2.762097 3.337899 3.280146 11 H 2.173086 2.512895 3.433408 4.245895 3.865372 12 C 2.538458 3.499340 2.872569 3.875551 2.483791 13 H 3.282540 4.173367 3.280146 4.135685 2.762097 14 H 3.289634 4.190688 3.865372 4.902352 3.433408 15 C 3.365428 3.939713 4.468870 5.449678 4.468870 16 C 1.551149 2.181769 2.454251 3.299767 2.847069 17 C 2.536684 3.491276 2.847069 3.854232 2.454251 18 H 4.354451 4.816314 5.467846 6.414382 5.467846 19 H 2.175871 2.479626 2.738208 3.316642 3.267093 20 H 3.298315 4.180778 3.267093 4.129156 2.738208 21 H 3.540331 4.095463 4.721179 5.719760 4.721179 22 O 3.489143 4.338065 4.145498 5.183425 3.757371 23 O 2.498022 2.806517 3.757371 4.585336 4.145498 6 7 8 9 10 6 H 0.000000 7 C 2.281569 0.000000 8 H 2.510181 1.094072 0.000000 9 C 3.875551 2.538458 3.499340 0.000000 10 H 4.135685 3.282540 4.173367 1.094524 0.000000 11 H 4.902352 3.289634 4.190688 1.094869 1.759477 12 C 3.324650 1.554063 2.194667 1.554610 2.197902 13 H 3.337899 2.172432 2.500098 2.197902 2.336786 14 H 4.245895 2.173086 2.512895 2.204040 2.931861 15 C 5.449678 3.365428 3.939713 3.289794 4.357201 16 C 3.854232 2.536684 3.491276 2.525514 3.475138 17 C 3.299767 1.551149 2.181769 2.965647 3.963511 18 H 6.414382 4.354451 4.816314 4.356468 5.406970 19 H 4.129156 3.298315 4.180778 3.478881 4.312801 20 H 3.316642 2.175871 2.479626 3.973501 4.913344 21 H 5.719760 3.540331 4.095464 2.974702 3.943552 22 O 4.585336 2.498022 2.806517 3.499844 4.574792 23 O 5.183425 3.489143 4.338065 2.947722 3.946872 11 12 13 14 15 11 H 0.000000 12 C 2.204040 0.000000 13 H 2.931861 1.094524 0.000000 14 H 2.353680 1.094869 1.759477 0.000000 15 C 2.870743 3.289794 4.357202 2.870743 0.000000 16 C 2.757877 2.965647 3.963511 3.356334 2.314043 17 C 3.356334 2.525514 3.475138 2.757877 2.314043 18 H 3.831899 4.356468 5.406970 3.831899 1.096984 19 H 3.739976 3.973501 4.913344 4.423593 3.095741 20 H 4.423593 3.478881 4.312801 3.739976 3.095741 21 H 2.340018 2.974702 3.943552 2.340018 1.102747 22 O 3.493132 2.947722 3.946872 2.610051 1.412354 23 O 2.610051 3.499844 4.574792 3.493132 1.412354 16 17 18 19 20 16 C 0.000000 17 C 1.554626 0.000000 18 H 3.158294 3.158294 0.000000 19 H 1.094369 2.209928 3.708782 0.000000 20 H 2.209928 1.094369 3.708782 2.371076 0.000000 21 H 2.933456 2.933456 1.794865 3.879815 3.879815 22 O 2.366295 1.428102 2.051919 3.096200 2.038876 23 O 1.428102 2.366295 2.051919 2.038876 3.096199 21 22 23 21 H 0.000000 22 O 2.073996 0.000000 23 O 2.073996 2.289862 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 1.295713 -0.028383 2 1 0 0.821595 2.389286 -0.050953 3 6 0 2.018645 0.669761 -0.669541 4 1 0 2.823900 1.275753 -1.076540 5 6 0 2.018645 -0.669761 -0.669541 6 1 0 2.823900 -1.275753 -1.076540 7 6 0 0.797444 -1.295713 -0.028383 8 1 0 0.821595 -2.389286 -0.050954 9 6 0 0.701535 0.777305 1.433522 10 1 0 1.548363 1.168393 2.006161 11 1 0 -0.207558 1.176840 1.894672 12 6 0 0.701535 -0.777305 1.433522 13 1 0 1.548363 -1.168393 2.006161 14 1 0 -0.207558 -1.176840 1.894672 15 6 0 -2.290315 0.000000 0.307746 16 6 0 -0.428304 0.777313 -0.825169 17 6 0 -0.428304 -0.777313 -0.825169 18 1 0 -3.358835 0.000000 0.059475 19 1 0 -0.402362 1.185538 -1.840217 20 1 0 -0.402362 -1.185538 -1.840217 21 1 0 -2.169661 0.000000 1.403872 22 8 0 -1.685583 -1.144931 -0.256326 23 8 0 -1.685583 1.144931 -0.256326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115124 1.1809838 1.0821707 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 676.8648642281 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: "H:\Y3\TS\Exercise 2\Porducts\exo\exo_productIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000588 0.000000 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) = -500.584879979 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 -0.000071494 0.000033033 -0.000026875 2 1 0.000000218 0.000013154 0.000003822 3 6 0.000069622 -0.000046172 0.000038224 4 1 0.000000667 -0.000008628 -0.000004489 5 6 0.000069622 0.000046169 0.000038225 6 1 0.000000667 0.000008629 -0.000004489 7 6 -0.000071489 -0.000033033 -0.000026875 8 1 0.000000217 -0.000013153 0.000003822 9 6 -0.000002781 0.000059626 0.000021817 10 1 0.000010246 -0.000010828 0.000020261 11 1 -0.000042929 -0.000008726 -0.000009734 12 6 -0.000002780 -0.000059627 0.000021815 13 1 0.000010246 0.000010830 0.000020261 14 1 -0.000042930 0.000008726 -0.000009733 15 6 0.000225075 0.000000017 0.000207117 16 6 0.000053115 -0.000088887 -0.000018749 17 6 0.000053095 0.000088884 -0.000018754 18 1 -0.000093781 0.000000000 -0.000026102 19 1 0.000019527 0.000013401 0.000027673 20 1 0.000019529 -0.000013399 0.000027674 21 1 -0.000059550 -0.000000002 -0.000115535 22 8 -0.000072048 0.000089411 -0.000084684 23 8 -0.000072065 -0.000089424 -0.000084692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225075 RMS 0.000057749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109195 RMS 0.000024761 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= -3.85D-06 DEPred=-3.90D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2940D-02 Trust test= 9.88D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01257 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03613 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05830 0.06551 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08774 0.08867 0.09294 0.10262 0.10338 Eigenvalues --- 0.11814 0.11994 0.12223 0.14568 0.15988 Eigenvalues --- 0.16321 0.19028 0.20657 0.23361 0.24195 Eigenvalues --- 0.25475 0.25787 0.27742 0.27808 0.28800 Eigenvalues --- 0.29800 0.32400 0.32905 0.32935 0.32939 Eigenvalues --- 0.33154 0.33158 0.33287 0.33356 0.33842 Eigenvalues --- 0.34720 0.35318 0.36089 0.36216 0.36702 Eigenvalues --- 0.37074 0.39345 0.51073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00410216D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01630 -0.01634 -0.00778 0.00782 Iteration 1 RMS(Cart)= 0.00021794 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R2 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R3 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R4 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R5 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R6 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R7 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R8 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R13 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R14 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R15 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R16 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R17 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 R18 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R19 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R20 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R21 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93816 R22 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R23 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R24 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R25 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 A1 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A2 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A3 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A4 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A5 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A6 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A7 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A8 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A9 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A10 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A11 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A12 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A13 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A14 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A15 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A16 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A17 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A18 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A19 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A20 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A21 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A22 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A23 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A24 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A25 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A26 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A27 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A28 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A29 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A30 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A31 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 A32 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A33 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A34 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A35 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A36 1.89054 0.00000 -0.00004 0.00003 -0.00001 1.89053 A37 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A39 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A40 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A41 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A42 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A43 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A44 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A45 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A46 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A47 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A48 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A49 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A50 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 D1 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D2 -3.13291 0.00000 0.00000 -0.00010 -0.00011 -3.13302 D3 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D4 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D5 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D6 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D7 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D8 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D9 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D10 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D11 -3.08730 -0.00001 -0.00007 -0.00005 -0.00012 -3.08742 D12 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D13 -3.11002 0.00001 0.00002 0.00013 0.00016 -3.10987 D14 -1.07838 -0.00001 -0.00002 -0.00008 -0.00010 -1.07848 D15 1.05258 0.00001 0.00003 -0.00002 0.00001 1.05258 D16 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D17 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D18 -1.12870 0.00001 0.00002 0.00009 0.00010 -1.12860 D19 0.97519 0.00000 0.00000 0.00011 0.00011 0.97531 D20 -1.17198 0.00001 -0.00009 0.00019 0.00010 -1.17187 D21 3.01928 0.00002 0.00002 0.00015 0.00017 3.01945 D22 -1.05299 0.00001 -0.00002 0.00008 0.00006 -1.05293 D23 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D24 0.99110 0.00002 -0.00001 0.00012 0.00011 0.99121 D25 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D29 3.13291 0.00000 0.00000 0.00010 0.00011 3.13302 D30 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D31 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D32 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D33 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D34 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D35 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D36 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D37 3.08730 0.00001 0.00007 0.00005 0.00012 3.08742 D38 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D39 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D40 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D41 -1.05258 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D42 3.11002 -0.00001 -0.00002 -0.00013 -0.00016 3.10987 D43 1.07838 0.00001 0.00002 0.00008 0.00010 1.07848 D44 -0.97519 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D45 1.17198 -0.00001 0.00009 -0.00019 -0.00010 1.17187 D46 -3.01928 -0.00002 -0.00002 -0.00015 -0.00017 -3.01945 D47 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D48 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D49 1.12870 -0.00001 -0.00002 -0.00009 -0.00010 1.12860 D50 1.05299 -0.00001 0.00002 -0.00008 -0.00006 1.05293 D51 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D52 -0.99110 -0.00002 0.00001 -0.00012 -0.00011 -0.99121 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.09987 0.00001 -0.00004 0.00021 0.00016 2.10004 D55 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10574 D56 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -2.10004 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D59 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D60 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.40318 -0.00002 -0.00021 0.00041 0.00020 2.40338 D63 -1.78135 0.00004 0.00004 0.00083 0.00088 -1.78047 D64 0.33340 0.00000 -0.00006 0.00051 0.00045 0.33386 D65 -2.40318 0.00002 0.00021 -0.00041 -0.00020 -2.40338 D66 1.78135 -0.00004 -0.00004 -0.00083 -0.00088 1.78047 D67 -0.33340 0.00000 0.00006 -0.00051 -0.00045 -0.33386 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D70 2.14031 0.00001 0.00001 0.00009 0.00010 2.14041 D71 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02123 0.00001 0.00007 0.00011 0.00018 -2.02105 D74 -2.14031 -0.00001 -0.00001 -0.00009 -0.00010 -2.14041 D75 2.02123 -0.00001 -0.00007 -0.00011 -0.00018 2.02105 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89051 0.00001 -0.00002 0.00034 0.00032 -1.89019 D78 0.19963 0.00000 -0.00003 0.00029 0.00027 0.19989 D79 2.27787 0.00000 0.00001 0.00020 0.00022 2.27809 D80 1.89051 -0.00001 0.00002 -0.00034 -0.00032 1.89019 D81 -0.19963 0.00000 0.00003 -0.00029 -0.00027 -0.19989 D82 -2.27787 0.00000 -0.00001 -0.00020 -0.00022 -2.27809 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001395 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-2.351700D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5147 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.5541 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5511 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3395 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0869 -DE/DX = 0.0 ! ! R8 R(5,7) 1.5147 -DE/DX = -0.0001 ! ! R9 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5541 -DE/DX = 0.0 ! ! R11 R(7,17) 1.5511 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0945 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0949 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5546 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0945 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0949 -DE/DX = 0.0 ! ! R17 R(15,18) 1.097 -DE/DX = -0.0001 ! ! R18 R(15,21) 1.1027 -DE/DX = -0.0001 ! ! R19 R(15,22) 1.4124 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4124 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5546 -DE/DX = 0.0001 ! ! R22 R(16,19) 1.0944 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4281 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0944 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4281 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.7394 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.7443 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.9316 -DE/DX = 0.0 ! ! A4 A(3,1,9) 108.0651 -DE/DX = 0.0 ! ! A5 A(3,1,16) 106.3535 -DE/DX = 0.0 ! ! A6 A(9,1,16) 108.842 -DE/DX = 0.0 ! ! A7 A(1,3,4) 121.6976 -DE/DX = 0.0 ! ! A8 A(1,3,5) 114.4097 -DE/DX = 0.0 ! ! A9 A(4,3,5) 123.8866 -DE/DX = 0.0 ! ! A10 A(3,5,6) 123.8866 -DE/DX = 0.0 ! ! A11 A(3,5,7) 114.4097 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.6976 -DE/DX = 0.0 ! ! A13 A(5,7,8) 112.7394 -DE/DX = 0.0 ! ! A14 A(5,7,12) 108.0651 -DE/DX = 0.0 ! ! A15 A(5,7,17) 106.3535 -DE/DX = 0.0 ! ! A16 A(8,7,12) 110.7443 -DE/DX = 0.0 ! ! A17 A(8,7,17) 109.9316 -DE/DX = 0.0 ! ! A18 A(12,7,17) 108.842 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.9788 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.0097 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.4864 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9577 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9353 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.4024 -DE/DX = 0.0 ! ! A25 A(7,12,9) 109.4864 -DE/DX = 0.0 ! ! A26 A(7,12,13) 108.9788 -DE/DX = 0.0 ! ! A27 A(7,12,14) 109.0097 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9353 -DE/DX = 0.0 ! ! A29 A(9,12,14) 111.4024 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.9577 -DE/DX = 0.0 ! ! A31 A(18,15,21) 109.362 -DE/DX = 0.0001 ! ! A32 A(18,15,22) 109.067 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.067 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.4958 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.4958 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.3198 -DE/DX = 0.0 ! ! A37 A(1,16,17) 109.5241 -DE/DX = 0.0 ! ! A38 A(1,16,19) 109.4537 -DE/DX = 0.0 ! ! A39 A(1,16,23) 113.8949 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9022 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9169 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.1154 -DE/DX = 0.0 ! ! A43 A(7,17,16) 109.5241 -DE/DX = 0.0 ! ! A44 A(7,17,20) 109.4537 -DE/DX = 0.0 ! ! A45 A(7,17,22) 113.8949 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9022 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9169 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.1154 -DE/DX = 0.0 ! ! A49 A(15,22,17) 109.1088 -DE/DX = 0.0 ! ! A50 A(15,23,16) 109.1088 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 1.3627 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.5028 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) -121.3665 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) 57.768 -DE/DX = 0.0 ! ! D5 D(16,1,3,4) 121.9065 -DE/DX = 0.0 ! ! D6 D(16,1,3,5) -58.959 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -57.2326 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 59.172 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -178.7331 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 66.7064 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -176.8891 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -54.7941 -DE/DX = 0.0 ! ! D13 D(16,1,9,10) -178.1912 -DE/DX = 0.0 ! ! D14 D(16,1,9,11) -61.7866 -DE/DX = 0.0 ! ! D15 D(16,1,9,12) 60.3083 -DE/DX = 0.0 ! ! D16 D(2,1,16,17) 178.2123 -DE/DX = 0.0 ! ! D17 D(2,1,16,19) 55.1885 -DE/DX = 0.0 ! ! D18 D(2,1,16,23) -64.6699 -DE/DX = 0.0 ! ! D19 D(3,1,16,17) 55.8745 -DE/DX = 0.0 ! ! D20 D(3,1,16,19) -67.1494 -DE/DX = 0.0 ! ! D21 D(3,1,16,23) 172.9922 -DE/DX = 0.0 ! ! D22 D(9,1,16,17) -60.3318 -DE/DX = 0.0 ! ! D23 D(9,1,16,19) 176.6444 -DE/DX = 0.0 ! ! D24 D(9,1,16,23) 56.786 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -179.1129 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 179.1129 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 179.5028 -DE/DX = 0.0 ! ! D30 D(3,5,7,12) -57.768 -DE/DX = 0.0 ! ! D31 D(3,5,7,17) 58.959 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -1.3627 -DE/DX = 0.0 ! ! D33 D(6,5,7,12) 121.3665 -DE/DX = 0.0 ! ! D34 D(6,5,7,17) -121.9065 -DE/DX = 0.0 ! ! D35 D(5,7,12,9) 54.7941 -DE/DX = 0.0 ! ! D36 D(5,7,12,13) -66.7064 -DE/DX = 0.0 ! ! D37 D(5,7,12,14) 176.8891 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) 178.7331 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 57.2326 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -59.172 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -60.3083 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 178.1912 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 61.7866 -DE/DX = 0.0 ! ! D44 D(5,7,17,16) -55.8745 -DE/DX = 0.0 ! ! D45 D(5,7,17,20) 67.1494 -DE/DX = 0.0 ! ! D46 D(5,7,17,22) -172.9922 -DE/DX = 0.0 ! ! D47 D(8,7,17,16) -178.2123 -DE/DX = 0.0 ! ! D48 D(8,7,17,20) -55.1885 -DE/DX = 0.0 ! ! D49 D(8,7,17,22) 64.6699 -DE/DX = 0.0 ! ! D50 D(12,7,17,16) 60.3318 -DE/DX = 0.0 ! ! D51 D(12,7,17,20) -176.6444 -DE/DX = 0.0 ! ! D52 D(12,7,17,22) -56.786 -DE/DX = 0.0 ! ! D53 D(1,9,12,7) 0.0 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) 120.3137 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) -120.6505 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -120.3137 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 119.0358 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 120.6505 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -119.0358 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 137.6921 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.0638 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 19.1026 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -137.6921 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.0638 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -19.1026 -DE/DX = 0.0 ! ! D68 D(1,16,17,7) 0.0 -DE/DX = 0.0 ! ! D69 D(1,16,17,20) -121.5615 -DE/DX = 0.0 ! ! D70 D(1,16,17,22) 122.6306 -DE/DX = 0.0 ! ! D71 D(19,16,17,7) 121.5615 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -115.8079 -DE/DX = 0.0 ! ! D74 D(23,16,17,7) -122.6306 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 115.8079 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(1,16,23,15) -108.318 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 11.4377 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 130.5126 -DE/DX = 0.0 ! ! D80 D(7,17,22,15) 108.318 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -11.4377 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -130.5126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791913 -1.295713 -0.025863 2 1 0 -0.816091 -2.389286 -0.048403 3 6 0 -2.013869 -0.669762 -0.665581 4 1 0 -2.819604 -1.275754 -1.071630 5 6 0 -2.013870 0.669760 -0.665582 6 1 0 -2.819604 1.275752 -1.071632 7 6 0 -0.791914 1.295713 -0.025865 8 1 0 -0.816092 2.389286 -0.048407 9 6 0 -0.694282 -0.777304 1.435928 10 1 0 -1.540434 -1.168392 2.009565 11 1 0 0.215354 -1.176838 1.896007 12 6 0 -0.694282 0.777306 1.435927 13 1 0 -1.540435 1.168395 2.009564 14 1 0 0.215354 1.176841 1.896005 15 6 0 2.296239 0.000001 0.306626 16 6 0 0.432895 -0.777314 -0.824092 17 6 0 0.432894 0.777313 -0.824094 18 1 0 3.364466 0.000001 0.057097 19 1 0 0.405757 -1.185539 -1.839109 20 1 0 0.405756 1.185536 -1.839111 21 1 0 2.176877 0.000001 1.402895 22 8 0 1.690842 1.144931 -0.256733 23 8 0 1.690843 -1.144931 -0.256731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094072 0.000000 3 C 1.514672 2.184569 0.000000 4 H 2.281569 2.510181 1.086881 0.000000 5 C 2.401146 3.342655 1.339522 2.144554 0.000000 6 H 3.437673 4.300414 2.144554 2.551506 1.086881 7 C 2.591426 3.685147 2.401146 3.437673 1.514672 8 H 3.685147 4.778572 3.342655 4.300414 2.184569 9 C 1.554063 2.194667 2.483791 3.324650 2.872569 10 H 2.172432 2.500098 2.762097 3.337899 3.280146 11 H 2.173086 2.512895 3.433408 4.245895 3.865372 12 C 2.538458 3.499340 2.872569 3.875551 2.483791 13 H 3.282540 4.173367 3.280146 4.135685 2.762097 14 H 3.289634 4.190688 3.865372 4.902352 3.433408 15 C 3.365428 3.939713 4.468870 5.449678 4.468870 16 C 1.551149 2.181769 2.454251 3.299767 2.847069 17 C 2.536684 3.491276 2.847069 3.854232 2.454251 18 H 4.354451 4.816314 5.467846 6.414382 5.467846 19 H 2.175871 2.479626 2.738208 3.316642 3.267093 20 H 3.298315 4.180778 3.267093 4.129156 2.738208 21 H 3.540331 4.095463 4.721179 5.719760 4.721179 22 O 3.489143 4.338065 4.145498 5.183425 3.757371 23 O 2.498022 2.806517 3.757371 4.585336 4.145498 6 7 8 9 10 6 H 0.000000 7 C 2.281569 0.000000 8 H 2.510181 1.094072 0.000000 9 C 3.875551 2.538458 3.499340 0.000000 10 H 4.135685 3.282540 4.173367 1.094524 0.000000 11 H 4.902352 3.289634 4.190688 1.094869 1.759477 12 C 3.324650 1.554063 2.194667 1.554610 2.197902 13 H 3.337899 2.172432 2.500098 2.197902 2.336786 14 H 4.245895 2.173086 2.512895 2.204040 2.931861 15 C 5.449678 3.365428 3.939713 3.289794 4.357201 16 C 3.854232 2.536684 3.491276 2.525514 3.475138 17 C 3.299767 1.551149 2.181769 2.965647 3.963511 18 H 6.414382 4.354451 4.816314 4.356468 5.406970 19 H 4.129156 3.298315 4.180778 3.478881 4.312801 20 H 3.316642 2.175871 2.479626 3.973501 4.913344 21 H 5.719760 3.540331 4.095464 2.974702 3.943552 22 O 4.585336 2.498022 2.806517 3.499844 4.574792 23 O 5.183425 3.489143 4.338065 2.947722 3.946872 11 12 13 14 15 11 H 0.000000 12 C 2.204040 0.000000 13 H 2.931861 1.094524 0.000000 14 H 2.353680 1.094869 1.759477 0.000000 15 C 2.870743 3.289794 4.357202 2.870743 0.000000 16 C 2.757877 2.965647 3.963511 3.356334 2.314043 17 C 3.356334 2.525514 3.475138 2.757877 2.314043 18 H 3.831899 4.356468 5.406970 3.831899 1.096984 19 H 3.739976 3.973501 4.913344 4.423593 3.095741 20 H 4.423593 3.478881 4.312801 3.739976 3.095741 21 H 2.340018 2.974702 3.943552 2.340018 1.102747 22 O 3.493132 2.947722 3.946872 2.610051 1.412354 23 O 2.610051 3.499844 4.574792 3.493132 1.412354 16 17 18 19 20 16 C 0.000000 17 C 1.554626 0.000000 18 H 3.158294 3.158294 0.000000 19 H 1.094369 2.209928 3.708782 0.000000 20 H 2.209928 1.094369 3.708782 2.371076 0.000000 21 H 2.933456 2.933456 1.794865 3.879815 3.879815 22 O 2.366295 1.428102 2.051919 3.096200 2.038876 23 O 1.428102 2.366295 2.051919 2.038876 3.096199 21 22 23 21 H 0.000000 22 O 2.073996 0.000000 23 O 2.073996 2.289862 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 1.295713 -0.028383 2 1 0 0.821595 2.389286 -0.050953 3 6 0 2.018645 0.669761 -0.669541 4 1 0 2.823900 1.275753 -1.076540 5 6 0 2.018645 -0.669761 -0.669541 6 1 0 2.823900 -1.275753 -1.076540 7 6 0 0.797444 -1.295713 -0.028383 8 1 0 0.821595 -2.389286 -0.050954 9 6 0 0.701535 0.777305 1.433522 10 1 0 1.548363 1.168393 2.006161 11 1 0 -0.207558 1.176840 1.894672 12 6 0 0.701535 -0.777305 1.433522 13 1 0 1.548363 -1.168393 2.006161 14 1 0 -0.207558 -1.176840 1.894672 15 6 0 -2.290315 0.000000 0.307746 16 6 0 -0.428304 0.777313 -0.825169 17 6 0 -0.428304 -0.777313 -0.825169 18 1 0 -3.358835 0.000000 0.059475 19 1 0 -0.402362 1.185538 -1.840217 20 1 0 -0.402362 -1.185538 -1.840217 21 1 0 -2.169661 0.000000 1.403872 22 8 0 -1.685583 -1.144931 -0.256326 23 8 0 -1.685583 1.144931 -0.256326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115124 1.1809838 1.0821707 ********************************************************************** 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 -0.99186 -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 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82175 2.82568 2.86896 2.89867 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15596 4.01867 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56006 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 -0.00023 0.00056 3 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 4 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 5 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 6 3S 0.00048 0.00012 -0.00126 0.00329 -0.00682 7 3PX 0.00015 0.00026 0.00031 -0.00184 0.00257 8 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 9 3PZ 0.00003 -0.00026 -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 0.00023 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 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 17 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 18 3 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 19 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 20 2PX -0.00003 -0.00002 0.00002 0.00007 -0.00009 21 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 22 2PZ 0.00001 0.00000 0.00002 -0.00002 0.00011 23 3S -0.00101 -0.00046 0.00015 0.00059 0.00006 24 3PX 0.00059 0.00025 -0.00033 -0.00023 0.00018 25 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 26 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 27 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 28 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 29 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 30 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 31 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 32 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 33 4 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 34 2S -0.00017 -0.00004 0.00018 0.00000 0.00004 35 5 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 36 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 37 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 38 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 39 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 40 3S 0.00101 -0.00046 0.00015 0.00059 -0.00006 41 3PX -0.00059 0.00025 -0.00033 -0.00023 -0.00018 42 3PY 0.00029 0.00006 0.00029 -0.00011 -0.00053 43 3PZ 0.00019 -0.00004 0.00014 0.00008 0.00009 44 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 45 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 46 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 47 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 48 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 49 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 50 6 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 51 2S 0.00017 -0.00004 0.00018 0.00000 -0.00004 52 7 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 53 2S -0.00001 0.00004 0.00020 -0.00023 -0.00056 54 2PX 0.00003 -0.00005 0.00000 0.00008 -0.00023 55 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 56 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 57 3S -0.00048 0.00012 -0.00126 0.00329 0.00682 58 3PX -0.00015 0.00026 0.00031 -0.00184 -0.00257 59 3PY -0.00019 0.00002 -0.00080 0.00067 0.00225 60 3PZ -0.00003 -0.00026 -0.00064 -0.00045 -0.00021 61 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 62 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 63 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 64 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 65 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 66 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 67 8 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 68 2S -0.00004 0.00001 -0.00026 0.00016 0.00019 69 9 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 70 2S 0.00001 -0.00007 -0.00012 -0.00020 0.00046 71 2PX -0.00005 -0.00001 0.00010 0.00012 -0.00015 72 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 73 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 74 3S -0.00012 0.00038 0.00102 0.00002 -0.00081 75 3PX 0.00018 -0.00008 -0.00031 -0.00055 0.00164 76 3PY 0.00008 0.00003 0.00011 -0.00016 0.00106 77 3PZ 0.00022 -0.00005 -0.00051 -0.00019 0.00037 78 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 79 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 80 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 81 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 82 4XZ 0.00003 0.00002 -0.00002 0.00005 -0.00005 83 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 84 10 H 1S -0.00003 -0.00002 0.00000 0.00003 -0.00009 85 2S -0.00013 -0.00001 0.00017 0.00048 -0.00100 86 11 H 1S 0.00007 0.00002 -0.00009 -0.00002 0.00019 87 2S -0.00010 -0.00017 -0.00016 -0.00039 0.00046 88 12 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 89 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 90 2PX 0.00005 -0.00001 0.00010 0.00012 0.00015 91 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 92 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 93 3S 0.00012 0.00038 0.00102 0.00002 0.00081 94 3PX -0.00018 -0.00008 -0.00031 -0.00055 -0.00164 95 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 96 3PZ -0.00022 -0.00005 -0.00051 -0.00019 -0.00037 97 4XX -0.00003 -0.00002 -0.00008 -0.00006 -0.00011 98 4YY -0.00001 -0.00002 -0.00006 -0.00010 -0.00014 99 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 100 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00008 101 4XZ -0.00003 0.00002 -0.00002 0.00005 0.00005 102 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 103 13 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 104 2S 0.00013 -0.00001 0.00017 0.00048 0.00100 105 14 H 1S -0.00007 0.00002 -0.00009 -0.00002 -0.00019 106 2S 0.00009 -0.00017 -0.00016 -0.00039 -0.00046 107 15 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 108 2S 0.00000 0.00040 0.04869 -0.00066 0.00000 109 2PX 0.00000 0.00018 0.00080 -0.00003 0.00000 110 2PY 0.00043 0.00000 0.00000 0.00000 0.00016 111 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 112 3S 0.00000 -0.00298 -0.01388 0.00267 0.00000 113 3PX 0.00000 -0.00054 -0.00080 0.00169 0.00000 114 3PY -0.00121 0.00000 0.00000 0.00000 0.00002 115 3PZ 0.00000 0.00067 -0.00020 -0.00042 0.00000 116 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 117 4YY 0.00000 0.00037 -0.00871 -0.00002 0.00000 118 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 119 4XY 0.00012 0.00000 0.00000 0.00000 0.00001 120 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 122 16 C 1S 0.00001 0.00000 -0.00016 0.70222 -0.70258 123 2S 0.00011 0.00018 -0.00039 0.03511 -0.03656 124 2PX -0.00025 -0.00020 -0.00001 -0.00041 0.00030 125 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 126 2PZ 0.00011 0.00008 -0.00001 0.00042 -0.00051 127 3S -0.00168 -0.00125 0.00126 -0.01053 0.02626 128 3PX 0.00128 0.00067 -0.00074 -0.00038 0.00034 129 3PY -0.00024 -0.00038 -0.00050 -0.00064 -0.00514 130 3PZ -0.00052 -0.00015 0.00090 -0.00151 0.00480 131 4XX 0.00018 0.00012 0.00011 -0.00614 0.00587 132 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 133 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 134 4XY -0.00006 -0.00007 0.00003 -0.00006 -0.00001 135 4XZ -0.00006 -0.00005 -0.00014 -0.00009 0.00006 136 4YZ 0.00002 0.00004 -0.00001 -0.00011 -0.00003 137 17 C 1S -0.00001 0.00000 -0.00016 0.70221 0.70259 138 2S -0.00011 0.00018 -0.00039 0.03511 0.03656 139 2PX 0.00025 -0.00020 -0.00001 -0.00041 -0.00030 140 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 141 2PZ -0.00011 0.00008 -0.00001 0.00042 0.00051 142 3S 0.00168 -0.00125 0.00126 -0.01053 -0.02626 143 3PX -0.00128 0.00067 -0.00074 -0.00038 -0.00034 144 3PY -0.00024 0.00038 0.00050 0.00064 -0.00514 145 3PZ 0.00052 -0.00015 0.00090 -0.00151 -0.00480 146 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 147 4YY -0.00010 0.00001 -0.00007 -0.00643 -0.00582 148 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 149 4XY -0.00006 0.00007 -0.00003 0.00006 -0.00001 150 4XZ 0.00006 -0.00005 -0.00014 -0.00009 -0.00006 151 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 152 18 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 153 2S 0.00000 0.00012 0.00230 0.00035 0.00000 154 19 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 155 2S -0.00002 0.00009 0.00025 0.00147 -0.00095 156 20 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 157 2S 0.00002 0.00009 0.00025 0.00147 0.00095 158 21 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 159 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 160 22 O 1S -0.70163 0.70225 -0.00008 -0.00007 -0.00019 161 2S -0.01813 0.01823 -0.00003 -0.00010 -0.00066 162 2PX -0.00023 0.00023 0.00010 -0.00009 -0.00006 163 2PY -0.00060 0.00057 -0.00002 0.00001 -0.00002 164 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 165 3S -0.00949 0.00935 0.00133 0.00109 0.00555 166 3PX -0.00033 0.00020 -0.00062 0.00055 0.00151 167 3PY -0.00023 0.00038 -0.00027 -0.00042 0.00060 168 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 169 4XX 0.00586 -0.00583 -0.00018 -0.00036 -0.00054 170 4YY 0.00584 -0.00592 -0.00050 -0.00005 -0.00049 171 4ZZ 0.00583 -0.00582 0.00000 -0.00017 -0.00042 172 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 173 4XZ -0.00001 0.00004 0.00017 0.00022 0.00029 174 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 175 23 O 1S 0.70225 0.70164 -0.00008 -0.00007 0.00019 176 2S 0.01815 0.01821 -0.00003 -0.00010 0.00066 177 2PX 0.00023 0.00023 0.00010 -0.00009 0.00006 178 2PY -0.00060 -0.00057 0.00002 -0.00001 -0.00002 179 2PZ 0.00003 0.00006 -0.00006 0.00005 0.00000 180 3S 0.00950 0.00934 0.00133 0.00109 -0.00555 181 3PX 0.00033 0.00020 -0.00062 0.00055 -0.00151 182 3PY -0.00023 -0.00038 0.00027 0.00042 0.00060 183 3PZ -0.00006 -0.00009 0.00032 -0.00027 0.00005 184 4XX -0.00586 -0.00582 -0.00018 -0.00036 0.00054 185 4YY -0.00584 -0.00591 -0.00050 -0.00005 0.00049 186 4ZZ -0.00584 -0.00581 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 0.70265 0.70205 -0.01275 -0.01150 -0.00702 2 2S 0.03817 0.03554 -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 0.00224 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 H 1S -0.00012 -0.00002 -0.00006 -0.00003 -0.00015 17 2S -0.00042 0.00181 -0.00004 -0.00010 -0.00023 18 3 C 1S 0.01138 0.01267 0.70178 0.70219 0.00162 19 2S 0.00022 0.00043 0.03482 0.03587 -0.00022 20 2PX -0.00015 0.00003 -0.00027 -0.00036 0.00008 21 2PY -0.00008 0.00001 0.00014 -0.00026 0.00009 22 2PZ 0.00011 -0.00001 0.00012 0.00017 -0.00008 23 3S 0.01248 0.00279 -0.00690 -0.01865 0.00059 24 3PX -0.00641 -0.00131 0.00103 0.00329 -0.00055 25 3PY -0.00241 0.00035 -0.00031 0.00516 -0.00031 26 3PZ 0.00323 0.00066 -0.00048 -0.00161 0.00035 27 4XX -0.00016 -0.00024 -0.00664 -0.00634 -0.00014 28 4YY -0.00016 -0.00015 -0.00657 -0.00611 -0.00010 29 4ZZ -0.00018 -0.00024 -0.00669 -0.00643 -0.00006 30 4XY 0.00012 0.00016 0.00011 0.00000 -0.00006 31 4XZ -0.00003 0.00001 -0.00005 -0.00008 -0.00007 32 4YZ -0.00006 -0.00009 -0.00006 0.00000 -0.00003 33 4 H 1S 0.00011 -0.00012 -0.00039 -0.00039 0.00006 34 2S 0.00165 0.00028 0.00111 0.00013 0.00026 35 5 C 1S -0.01138 0.01267 0.70177 -0.70219 0.00162 36 2S -0.00022 0.00043 0.03482 -0.03587 -0.00022 37 2PX 0.00015 0.00003 -0.00027 0.00036 0.00008 38 2PY -0.00008 -0.00001 -0.00014 -0.00026 -0.00009 39 2PZ -0.00011 -0.00001 0.00012 -0.00017 -0.00008 40 3S -0.01248 0.00279 -0.00690 0.01865 0.00059 41 3PX 0.00641 -0.00131 0.00103 -0.00329 -0.00055 42 3PY -0.00241 -0.00035 0.00031 0.00516 0.00031 43 3PZ -0.00323 0.00066 -0.00048 0.00161 0.00035 44 4XX 0.00016 -0.00024 -0.00664 0.00634 -0.00014 45 4YY 0.00016 -0.00015 -0.00657 0.00611 -0.00010 46 4ZZ 0.00018 -0.00024 -0.00669 0.00643 -0.00006 47 4XY 0.00012 -0.00016 -0.00011 0.00000 0.00006 48 4XZ 0.00003 0.00001 -0.00005 0.00008 -0.00007 49 4YZ -0.00006 0.00009 0.00006 0.00000 0.00003 50 6 H 1S -0.00011 -0.00012 -0.00039 0.00039 0.00006 51 2S -0.00165 0.00028 0.00111 -0.00013 0.00026 52 7 C 1S -0.70260 0.70211 -0.01275 0.01150 -0.00702 53 2S -0.03817 0.03555 -0.00056 0.00047 -0.00043 54 2PX 0.00002 0.00002 -0.00007 -0.00012 0.00001 55 2PY -0.00085 0.00023 0.00000 0.00001 0.00001 56 2PZ -0.00013 -0.00002 0.00002 0.00010 -0.00005 57 3S 0.03155 -0.01489 0.00092 -0.00278 0.00224 58 3PX -0.00092 0.00042 0.00082 -0.00043 -0.00006 59 3PY 0.01053 -0.00135 -0.00005 -0.00073 -0.00022 60 3PZ 0.00025 -0.00010 -0.00039 0.00022 0.00151 61 4XX 0.00581 -0.00629 -0.00004 0.00007 -0.00009 62 4YY 0.00552 -0.00601 0.00016 0.00002 0.00001 63 4ZZ 0.00571 -0.00629 0.00002 -0.00001 -0.00019 64 4XY 0.00000 0.00002 -0.00003 0.00009 -0.00001 65 4XZ 0.00001 -0.00001 0.00007 -0.00010 0.00001 66 4YZ -0.00003 -0.00001 0.00002 -0.00004 -0.00003 67 8 H 1S 0.00012 -0.00002 -0.00006 0.00003 -0.00015 68 2S 0.00042 0.00181 -0.00004 0.00010 -0.00023 69 9 C 1S 0.00693 0.00683 -0.00187 -0.00212 0.70209 70 2S -0.00011 0.00011 -0.00041 -0.00055 0.03532 71 2PX 0.00002 0.00002 -0.00014 -0.00013 -0.00003 72 2PY -0.00007 0.00003 0.00011 -0.00004 -0.00003 73 2PZ -0.00049 -0.00006 0.00010 0.00013 -0.00019 74 3S 0.01035 0.00341 0.00071 0.00185 -0.01017 75 3PX 0.00028 0.00001 0.00064 0.00138 0.00016 76 3PY -0.00067 0.00049 -0.00023 -0.00095 -0.00097 77 3PZ -0.00408 -0.00141 -0.00070 -0.00079 0.00091 78 4XX -0.00009 -0.00019 -0.00010 -0.00008 -0.00624 79 4YY -0.00012 -0.00017 -0.00010 -0.00009 -0.00664 80 4ZZ -0.00005 -0.00026 0.00001 -0.00004 -0.00639 81 4XY -0.00003 -0.00003 0.00002 -0.00004 0.00001 82 4XZ 0.00000 0.00001 -0.00005 -0.00004 0.00001 83 4YZ 0.00013 0.00015 0.00000 0.00006 0.00009 84 10 H 1S -0.00032 -0.00010 -0.00012 -0.00025 -0.00012 85 2S -0.00018 -0.00008 -0.00007 -0.00017 0.00173 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 C 1S -0.00693 0.00683 -0.00187 0.00212 0.70208 89 2S 0.00011 0.00011 -0.00041 0.00055 0.03532 90 2PX -0.00002 0.00002 -0.00014 0.00013 -0.00003 91 2PY -0.00007 -0.00003 -0.00011 -0.00004 0.00003 92 2PZ 0.00049 -0.00006 0.00010 -0.00013 -0.00019 93 3S -0.01035 0.00341 0.00071 -0.00185 -0.01017 94 3PX -0.00028 0.00001 0.00064 -0.00138 0.00016 95 3PY -0.00067 -0.00049 0.00023 -0.00095 0.00097 96 3PZ 0.00408 -0.00141 -0.00070 0.00079 0.00091 97 4XX 0.00009 -0.00019 -0.00010 0.00008 -0.00624 98 4YY 0.00012 -0.00017 -0.00010 0.00009 -0.00664 99 4ZZ 0.00005 -0.00026 0.00001 0.00004 -0.00639 100 4XY -0.00003 0.00003 -0.00002 -0.00004 -0.00001 101 4XZ 0.00000 0.00001 -0.00005 0.00004 0.00001 102 4YZ 0.00013 -0.00015 0.00000 0.00006 -0.00009 103 13 H 1S 0.00032 -0.00010 -0.00012 0.00025 -0.00012 104 2S 0.00018 -0.00008 -0.00007 0.00017 0.00173 105 14 H 1S 0.00035 -0.00015 0.00002 -0.00006 -0.00010 106 2S 0.00004 -0.00005 0.00054 -0.00075 0.00201 107 15 C 1S 0.00000 0.00003 -0.00001 0.00000 -0.00001 108 2S 0.00000 0.00021 -0.00008 0.00000 -0.00013 109 2PX 0.00000 0.00010 0.00000 0.00000 -0.00009 110 2PY 0.00012 0.00000 0.00000 0.00002 0.00000 111 2PZ 0.00000 0.00007 0.00003 0.00000 -0.00011 112 3S 0.00000 -0.00094 0.00027 0.00000 0.00145 113 3PX 0.00000 -0.00089 -0.00008 0.00000 0.00089 114 3PY -0.00033 0.00000 0.00000 0.00011 0.00000 115 3PZ 0.00000 -0.00034 -0.00004 0.00000 0.00030 116 4XX 0.00000 0.00002 -0.00002 0.00000 -0.00013 117 4YY 0.00000 0.00007 0.00002 0.00000 -0.00004 118 4ZZ 0.00000 0.00007 -0.00004 0.00000 -0.00005 119 4XY 0.00002 0.00000 0.00000 0.00001 0.00000 120 4XZ 0.00000 0.00003 0.00000 0.00000 -0.00005 121 4YZ 0.00003 0.00000 0.00000 -0.00002 0.00000 122 16 C 1S -0.00168 -0.00156 0.00002 0.00001 0.00002 123 2S -0.00120 -0.00045 -0.00021 -0.00020 -0.00023 124 2PX 0.00025 0.00005 -0.00008 -0.00009 -0.00005 125 2PY -0.00009 0.00008 0.00001 -0.00005 0.00012 126 2PZ 0.00009 -0.00004 0.00005 0.00005 -0.00016 127 3S 0.01490 0.00408 0.00026 0.00024 0.00070 128 3PX 0.00260 0.00092 0.00129 0.00200 -0.00014 129 3PY -0.00197 0.00044 -0.00017 -0.00048 -0.00017 130 3PZ 0.00516 0.00127 -0.00038 -0.00136 0.00095 131 4XX 0.00000 -0.00017 -0.00004 -0.00006 -0.00004 132 4YY -0.00013 -0.00015 -0.00008 -0.00009 -0.00011 133 4ZZ -0.00013 -0.00019 -0.00009 -0.00008 -0.00002 134 4XY -0.00011 -0.00013 0.00004 -0.00005 0.00001 135 4XZ -0.00007 -0.00007 0.00010 0.00006 -0.00001 136 4YZ -0.00010 -0.00006 -0.00004 -0.00001 0.00004 137 17 C 1S 0.00168 -0.00156 0.00002 -0.00001 0.00002 138 2S 0.00120 -0.00045 -0.00021 0.00020 -0.00023 139 2PX -0.00025 0.00005 -0.00008 0.00009 -0.00005 140 2PY -0.00009 -0.00008 -0.00001 -0.00005 -0.00012 141 2PZ -0.00009 -0.00004 0.00005 -0.00005 -0.00016 142 3S -0.01490 0.00408 0.00026 -0.00024 0.00070 143 3PX -0.00260 0.00092 0.00129 -0.00200 -0.00014 144 3PY -0.00197 -0.00044 0.00017 -0.00048 0.00017 145 3PZ -0.00516 0.00127 -0.00038 0.00136 0.00095 146 4XX 0.00000 -0.00017 -0.00004 0.00006 -0.00004 147 4YY 0.00013 -0.00015 -0.00008 0.00009 -0.00011 148 4ZZ 0.00013 -0.00019 -0.00009 0.00008 -0.00002 149 4XY -0.00011 0.00013 -0.00004 -0.00005 -0.00001 150 4XZ 0.00007 -0.00007 0.00010 -0.00006 -0.00001 151 4YZ -0.00010 0.00006 0.00004 -0.00001 -0.00004 152 18 H 1S 0.00000 -0.00004 -0.00002 0.00000 0.00002 153 2S 0.00000 -0.00038 -0.00007 0.00000 0.00030 154 19 H 1S -0.00021 -0.00008 -0.00013 -0.00024 0.00005 155 2S 0.00072 0.00004 -0.00008 -0.00027 0.00052 156 20 H 1S 0.00021 -0.00008 -0.00013 0.00024 0.00005 157 2S -0.00072 0.00004 -0.00008 0.00027 0.00052 158 21 H 1S 0.00000 0.00014 0.00003 0.00000 -0.00012 159 2S 0.00000 0.00034 -0.00011 0.00000 -0.00068 160 22 O 1S -0.00005 0.00000 -0.00006 0.00007 0.00007 161 2S -0.00030 -0.00001 -0.00027 0.00030 0.00032 162 2PX 0.00003 -0.00003 -0.00004 0.00004 0.00003 163 2PY 0.00001 0.00001 -0.00001 -0.00001 0.00001 164 2PZ -0.00003 -0.00002 0.00003 -0.00003 0.00002 165 3S 0.00243 -0.00018 0.00146 -0.00188 -0.00179 166 3PX 0.00125 -0.00022 0.00048 -0.00065 -0.00037 167 3PY 0.00039 0.00003 0.00016 -0.00004 -0.00041 168 3PZ 0.00003 0.00021 -0.00025 0.00028 -0.00022 169 4XX 0.00003 -0.00003 -0.00012 0.00011 0.00017 170 4YY -0.00010 -0.00006 -0.00018 0.00021 0.00014 171 4ZZ -0.00018 0.00002 -0.00018 0.00019 0.00022 172 4XY 0.00010 -0.00003 0.00004 -0.00003 -0.00004 173 4XZ -0.00003 0.00004 -0.00003 0.00002 -0.00001 174 4YZ 0.00003 -0.00002 -0.00002 0.00001 -0.00003 175 23 O 1S 0.00005 0.00000 -0.00006 -0.00007 0.00007 176 2S 0.00030 -0.00001 -0.00027 -0.00030 0.00032 177 2PX -0.00003 -0.00003 -0.00004 -0.00004 0.00003 178 2PY 0.00001 -0.00001 0.00001 -0.00001 -0.00001 179 2PZ 0.00003 -0.00002 0.00003 0.00003 0.00002 180 3S -0.00243 -0.00018 0.00146 0.00188 -0.00179 181 3PX -0.00125 -0.00022 0.00048 0.00065 -0.00037 182 3PY 0.00039 -0.00003 -0.00016 -0.00004 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 -0.99186 -0.86267 -0.75237 1 1 C 1S 0.00709 -0.00930 0.01051 -0.09068 0.00508 2 2S 0.00020 0.01629 -0.01496 0.16420 -0.00817 3 2PX 0.00004 -0.01094 0.01312 0.00737 -0.05721 4 2PY 0.00005 -0.00466 0.00115 -0.04479 0.00538 5 2PZ -0.00021 -0.00323 0.00425 -0.00514 -0.04803 6 3S -0.00130 0.00954 -0.03475 0.14286 -0.01165 7 3PX -0.00040 -0.00004 0.00939 0.00202 -0.00864 8 3PY -0.00062 -0.00233 0.01386 -0.02680 0.00610 9 3PZ -0.00157 -0.00129 -0.00322 -0.00194 -0.01417 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 0.00353 16 2 H 1S 0.00011 0.00269 -0.00433 0.03613 -0.00141 17 2S 0.00047 0.00214 -0.00483 0.00905 -0.00166 18 3 C 1S -0.00183 -0.00217 0.00091 -0.08384 0.04581 19 2S 0.00035 0.00600 -0.00428 0.15896 -0.08728 20 2PX -0.00012 -0.00315 0.00221 -0.04276 -0.00772 21 2PY 0.00004 -0.00090 -0.00152 -0.03797 0.02983 22 2PZ 0.00003 0.00074 -0.00042 0.02160 -0.01287 23 3S -0.00357 -0.00264 0.02106 0.09167 -0.06982 24 3PX 0.00161 0.00386 -0.01155 0.00100 -0.00072 25 3PY 0.00172 0.00058 -0.01213 -0.00003 0.00087 26 3PZ -0.00088 -0.00055 0.00279 -0.00067 -0.00292 27 4XX 0.00014 0.00025 -0.00017 0.00034 0.00306 28 4YY 0.00014 0.00027 -0.00004 0.00234 -0.00196 29 4ZZ 0.00007 0.00029 -0.00031 -0.00627 0.00291 30 4XY -0.00001 0.00006 0.00035 0.00072 -0.00076 31 4XZ 0.00008 -0.00022 0.00007 -0.00512 0.00278 32 4YZ 0.00007 0.00001 -0.00006 -0.00027 0.00081 33 4 H 1S -0.00009 0.00042 0.00003 0.02920 -0.02405 34 2S -0.00068 -0.00140 0.00478 -0.00060 -0.00486 35 5 C 1S 0.00183 -0.00217 -0.00091 -0.08384 0.04581 36 2S -0.00035 0.00600 0.00428 0.15896 -0.08728 37 2PX 0.00012 -0.00315 -0.00221 -0.04276 -0.00772 38 2PY 0.00004 0.00090 -0.00152 0.03797 -0.02983 39 2PZ -0.00003 0.00074 0.00042 0.02160 -0.01287 40 3S 0.00357 -0.00264 -0.02106 0.09167 -0.06982 41 3PX -0.00161 0.00386 0.01155 0.00100 -0.00072 42 3PY 0.00172 -0.00058 -0.01213 0.00003 -0.00087 43 3PZ 0.00088 -0.00055 -0.00279 -0.00067 -0.00292 44 4XX -0.00014 0.00025 0.00017 0.00034 0.00306 45 4YY -0.00014 0.00027 0.00004 0.00234 -0.00196 46 4ZZ -0.00007 0.00029 0.00031 -0.00627 0.00291 47 4XY -0.00001 -0.00006 0.00035 -0.00072 0.00076 48 4XZ -0.00008 -0.00022 -0.00007 -0.00512 0.00278 49 4YZ 0.00007 -0.00001 -0.00006 0.00027 -0.00081 50 6 H 1S 0.00009 0.00042 -0.00003 0.02920 -0.02405 51 2S 0.00068 -0.00140 -0.00478 -0.00060 -0.00486 52 7 C 1S -0.00709 -0.00930 -0.01051 -0.09068 0.00508 53 2S -0.00020 0.01629 0.01496 0.16420 -0.00817 54 2PX -0.00004 -0.01094 -0.01312 0.00737 -0.05721 55 2PY 0.00005 0.00466 0.00115 0.04479 -0.00538 56 2PZ 0.00021 -0.00323 -0.00425 -0.00514 -0.04803 57 3S 0.00130 0.00954 0.03475 0.14286 -0.01165 58 3PX 0.00040 -0.00004 -0.00939 0.00202 -0.00864 59 3PY -0.00062 0.00233 0.01386 0.02680 -0.00610 60 3PZ 0.00157 -0.00129 0.00322 -0.00194 -0.01417 61 4XX -0.00003 0.00230 0.00304 -0.00176 0.00320 62 4YY -0.00002 0.00001 -0.00044 0.00067 -0.00033 63 4ZZ -0.00013 -0.00005 -0.00052 -0.00148 -0.00201 64 4XY 0.00001 -0.00095 -0.00110 0.00139 -0.00467 65 4XZ 0.00001 0.00131 0.00131 -0.00059 0.00556 66 4YZ -0.00003 -0.00053 -0.00043 -0.00080 -0.00353 67 8 H 1S -0.00011 0.00269 0.00433 0.03613 -0.00141 68 2S -0.00047 0.00214 0.00483 0.00905 -0.00166 69 9 C 1S -0.70232 -0.00411 0.00286 -0.06447 0.06239 70 2S -0.03601 0.00623 -0.00455 0.12028 -0.11896 71 2PX 0.00001 -0.00211 0.00222 0.00396 -0.01052 72 2PY 0.00005 -0.00007 -0.00217 -0.01691 0.02257 73 2PZ 0.00025 -0.00345 0.00254 -0.03762 -0.00449 74 3S 0.01876 0.00408 0.00382 0.08157 -0.09590 75 3PX -0.00005 -0.00194 0.00008 0.00092 -0.00165 76 3PY -0.00286 -0.00160 0.00149 -0.00078 0.00625 77 3PZ -0.00151 -0.00249 -0.00177 -0.00027 -0.00157 78 4XX 0.00600 0.00001 -0.00040 -0.00215 0.00031 79 4YY 0.00597 -0.00024 0.00047 0.00103 -0.00176 80 4ZZ 0.00612 0.00019 -0.00013 0.00229 0.00278 81 4XY 0.00001 -0.00005 0.00009 0.00001 -0.00003 82 4XZ -0.00002 0.00048 -0.00055 -0.00050 0.00096 83 4YZ 0.00003 -0.00018 0.00024 0.00011 -0.00116 84 10 H 1S -0.00021 0.00096 -0.00081 0.02846 -0.04006 85 2S -0.00184 0.00137 -0.00064 0.00089 -0.01014 86 11 H 1S -0.00024 0.00257 -0.00301 0.02731 -0.03450 87 2S -0.00198 0.00205 -0.00262 -0.00005 -0.00924 88 12 C 1S 0.70233 -0.00411 -0.00286 -0.06447 0.06239 89 2S 0.03601 0.00623 0.00455 0.12028 -0.11896 90 2PX -0.00001 -0.00211 -0.00222 0.00396 -0.01052 91 2PY 0.00005 0.00007 -0.00217 0.01691 -0.02257 92 2PZ -0.00025 -0.00345 -0.00254 -0.03762 -0.00449 93 3S -0.01876 0.00408 -0.00382 0.08157 -0.09590 94 3PX 0.00005 -0.00194 -0.00008 0.00092 -0.00165 95 3PY -0.00286 0.00160 0.00149 0.00078 -0.00625 96 3PZ 0.00151 -0.00249 0.00177 -0.00027 -0.00157 97 4XX -0.00600 0.00001 0.00040 -0.00215 0.00031 98 4YY -0.00597 -0.00024 -0.00047 0.00103 -0.00176 99 4ZZ -0.00612 0.00019 0.00013 0.00229 0.00278 100 4XY 0.00001 0.00005 0.00009 -0.00001 0.00003 101 4XZ 0.00002 0.00048 0.00055 -0.00050 0.00096 102 4YZ 0.00003 0.00018 0.00024 -0.00011 0.00116 103 13 H 1S 0.00021 0.00096 0.00081 0.02846 -0.04006 104 2S 0.00184 0.00137 0.00064 0.00089 -0.01014 105 14 H 1S 0.00024 0.00257 0.00301 0.02731 -0.03450 106 2S 0.00198 0.00205 0.00262 -0.00005 -0.00924 107 15 C 1S 0.00000 -0.08663 0.00000 0.03491 0.10035 108 2S 0.00000 0.16724 0.00000 -0.07099 -0.20762 109 2PX 0.00000 0.06532 0.00000 -0.00808 0.01138 110 2PY 0.00005 0.00000 -0.13237 0.00000 0.00000 111 2PZ 0.00000 -0.05543 0.00000 0.01561 0.00044 112 3S 0.00000 0.03286 0.00000 -0.03732 -0.15104 113 3PX 0.00000 -0.01025 0.00000 0.00369 0.00402 114 3PY 0.00023 0.00000 -0.00862 0.00000 0.00000 115 3PZ 0.00000 0.01302 0.00000 -0.00176 -0.00812 116 4XX 0.00000 -0.00081 0.00000 0.00217 0.00468 117 4YY 0.00000 0.00793 0.00000 -0.00251 -0.00214 118 4ZZ 0.00000 -0.00449 0.00000 0.00143 0.00349 119 4XY 0.00003 0.00000 -0.01867 0.00000 0.00000 120 4XZ 0.00000 -0.00848 0.00000 0.00114 -0.00252 121 4YZ -0.00002 0.00000 0.01686 0.00000 0.00000 122 16 C 1S 0.00002 -0.05304 0.04541 -0.05743 -0.10454 123 2S 0.00055 0.09768 -0.09328 0.11118 0.20777 124 2PX 0.00002 -0.05817 0.06309 0.05034 -0.01770 125 2PY 0.00003 -0.00751 -0.03485 -0.01744 -0.03404 126 2PZ 0.00020 0.02905 -0.03088 0.01522 -0.01728 127 3S -0.00339 0.03688 0.01261 0.06920 0.16453 128 3PX 0.00016 0.00425 -0.01608 0.00737 0.00408 129 3PY 0.00090 -0.00320 -0.01272 -0.00447 -0.01323 130 3PZ -0.00245 -0.00087 0.02256 -0.00118 -0.00303 131 4XX 0.00008 0.00718 -0.00932 -0.00180 -0.00527 132 4YY 0.00011 -0.00159 0.00861 0.00116 0.00310 133 4ZZ 0.00008 -0.00273 0.00074 -0.00115 -0.00365 134 4XY 0.00001 -0.00156 0.00512 0.00074 -0.00161 135 4XZ -0.00001 -0.00774 0.00811 0.00459 -0.00130 136 4YZ 0.00006 -0.00011 -0.00185 -0.00056 -0.00129 137 17 C 1S -0.00002 -0.05304 -0.04541 -0.05743 -0.10454 138 2S -0.00055 0.09768 0.09328 0.11118 0.20777 139 2PX -0.00002 -0.05817 -0.06309 0.05034 -0.01770 140 2PY 0.00003 0.00751 -0.03485 0.01744 0.03404 141 2PZ -0.00020 0.02905 0.03088 0.01522 -0.01728 142 3S 0.00339 0.03688 -0.01261 0.06920 0.16453 143 3PX -0.00016 0.00425 0.01608 0.00737 0.00408 144 3PY 0.00090 0.00320 -0.01272 0.00447 0.01323 145 3PZ 0.00245 -0.00087 -0.02256 -0.00118 -0.00303 146 4XX -0.00008 0.00718 0.00932 -0.00180 -0.00527 147 4YY -0.00011 -0.00159 -0.00861 0.00116 0.00310 148 4ZZ -0.00008 -0.00273 -0.00074 -0.00115 -0.00365 149 4XY 0.00001 0.00156 0.00512 -0.00074 0.00161 150 4XZ 0.00001 -0.00774 -0.00811 0.00459 -0.00130 151 4YZ 0.00006 0.00011 -0.00185 0.00056 0.00129 152 18 H 1S 0.00000 0.02592 0.00000 -0.01765 -0.06721 153 2S 0.00000 0.00181 0.00000 -0.00176 -0.01687 154 19 H 1S -0.00007 0.01519 -0.01734 0.02646 0.06721 155 2S -0.00090 0.00001 0.00339 0.00090 0.01589 156 20 H 1S 0.00007 0.01519 0.01734 0.02646 0.06721 157 2S 0.00090 0.00001 -0.00339 0.00090 0.01589 158 21 H 1S 0.00000 0.02672 0.00000 -0.01414 -0.06312 159 2S 0.00000 -0.00319 0.00000 0.00171 -0.01390 160 22 O 1S 0.00001 -0.13097 -0.15110 0.02219 0.00814 161 2S 0.00007 0.28232 0.32922 -0.04956 -0.01917 162 2PX -0.00001 0.02477 0.03468 0.03478 0.11631 163 2PY -0.00005 0.08273 0.05558 -0.02057 -0.03974 164 2PZ -0.00002 0.00433 0.00022 -0.01505 -0.07688 165 3S -0.00092 0.29061 0.35900 -0.05754 -0.02179 166 3PX -0.00055 0.01360 0.03126 0.01527 0.05225 167 3PY 0.00005 0.04972 0.03362 -0.01137 -0.01888 168 3PZ 0.00007 0.00242 -0.00429 -0.00670 -0.03505 169 4XX -0.00008 0.00099 0.00276 0.00346 0.00603 170 4YY 0.00002 0.00592 -0.00183 -0.00250 -0.00599 171 4ZZ 0.00004 -0.00629 -0.00650 0.00065 -0.00040 172 4XY -0.00001 0.00031 0.00213 0.00331 0.00910 173 4XZ -0.00004 -0.00610 -0.00647 -0.00013 -0.00264 174 4YZ 0.00003 0.00361 0.00164 -0.00196 -0.00682 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 0.02477 -0.03468 0.03478 0.11631 178 2PY -0.00005 -0.08273 0.05558 0.02057 0.03974 179 2PZ 0.00002 0.00433 -0.00022 -0.01505 -0.07688 180 3S 0.00092 0.29061 -0.35900 -0.05754 -0.02179 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 0.00242 0.00429 -0.00670 -0.03505 184 4XX 0.00008 0.00099 -0.00276 0.00346 0.00603 185 4YY -0.00002 0.00592 0.00183 -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 -0.00361 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 -0.01412 0.17563 3 2PX 0.00092 0.05456 -0.03974 -0.05809 0.01206 4 2PY 0.00056 -0.00762 -0.00358 -0.00150 0.08338 5 2PZ -0.00189 -0.07234 -0.03958 -0.10265 0.00608 6 3S 0.20006 -0.00383 0.08992 -0.01062 0.17548 7 3PX 0.00600 0.00764 -0.00243 -0.01590 -0.00002 8 3PY -0.00237 -0.00746 -0.00206 -0.00185 0.02835 9 3PZ -0.00437 -0.01401 -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 H 1S 0.07730 -0.00547 0.03275 -0.00573 0.10607 17 2S 0.01784 0.00025 0.00990 -0.00194 0.04865 18 3 C 1S -0.04807 -0.11326 0.04831 0.00604 0.02803 19 2S 0.09330 0.21894 -0.09585 -0.01105 -0.05585 20 2PX -0.04183 0.00724 -0.06566 -0.00553 -0.06035 21 2PY 0.05985 -0.07835 0.05757 -0.00795 0.09321 22 2PZ 0.02152 -0.01341 0.01378 -0.01416 0.04097 23 3S 0.06010 0.16872 -0.09023 -0.01682 -0.04972 24 3PX -0.00071 0.00202 -0.01765 0.00255 -0.01770 25 3PY 0.01353 -0.00513 0.00524 -0.00245 0.02066 26 3PZ 0.00026 -0.00423 0.00112 -0.00650 0.01305 27 4XX 0.00509 -0.00425 0.00588 0.00108 0.00413 28 4YY -0.00452 0.00535 -0.00346 0.00054 -0.00170 29 4ZZ -0.00191 -0.01066 0.00294 -0.00104 0.00292 30 4XY -0.00353 0.00300 -0.00216 -0.00056 -0.00447 31 4XZ -0.00555 -0.00305 0.00125 0.00184 -0.00246 32 4YZ 0.00187 -0.00120 0.00159 -0.00113 0.00191 33 4 H 1S 0.02934 0.06283 -0.04526 -0.00618 -0.02598 34 2S 0.00581 0.01352 -0.01528 -0.00366 -0.00934 35 5 C 1S 0.04807 -0.11326 0.04831 -0.00604 0.02803 36 2S -0.09330 0.21894 -0.09585 0.01105 -0.05585 37 2PX 0.04183 0.00724 -0.06566 0.00553 -0.06035 38 2PY 0.05985 0.07835 -0.05757 -0.00795 -0.09321 39 2PZ -0.02152 -0.01341 0.01378 0.01416 0.04097 40 3S -0.06010 0.16872 -0.09023 0.01682 -0.04972 41 3PX 0.00071 0.00202 -0.01765 -0.00255 -0.01770 42 3PY 0.01353 0.00513 -0.00524 -0.00245 -0.02066 43 3PZ -0.00026 -0.00423 0.00112 0.00650 0.01305 44 4XX -0.00509 -0.00425 0.00588 -0.00108 0.00413 45 4YY 0.00452 0.00535 -0.00346 -0.00054 -0.00170 46 4ZZ 0.00191 -0.01066 0.00294 0.00104 0.00292 47 4XY -0.00353 -0.00300 0.00216 -0.00056 0.00447 48 4XZ 0.00555 -0.00305 0.00125 -0.00184 -0.00246 49 4YZ 0.00187 0.00120 -0.00159 -0.00113 -0.00191 50 6 H 1S -0.02934 0.06283 -0.04526 0.00618 -0.02598 51 2S -0.00581 0.01352 -0.01528 0.00366 -0.00934 52 7 C 1S 0.12156 0.00582 -0.04700 -0.00702 -0.08604 53 2S -0.23435 -0.01280 0.09375 0.01412 0.17563 54 2PX -0.00092 0.05456 -0.03974 0.05809 0.01206 55 2PY 0.00056 0.00762 0.00358 -0.00150 -0.08338 56 2PZ 0.00189 -0.07234 -0.03958 0.10265 0.00608 57 3S -0.20006 -0.00383 0.08992 0.01062 0.17548 58 3PX -0.00600 0.00764 -0.00243 0.01590 -0.00002 59 3PY -0.00237 0.00746 0.00206 -0.00185 -0.02835 60 3PZ 0.00437 -0.01401 -0.01117 0.03410 0.00006 61 4XX 0.00248 0.00477 -0.00425 -0.00544 -0.00467 62 4YY 0.00110 0.00071 0.00166 0.00016 0.00342 63 4ZZ 0.00124 -0.00571 -0.00341 0.00457 -0.00753 64 4XY -0.00027 0.00531 -0.00428 0.00187 0.00091 65 4XZ 0.00002 -0.00321 0.00299 -0.00544 -0.00108 66 4YZ 0.00004 -0.00633 -0.00248 0.00352 0.00160 67 8 H 1S -0.07730 -0.00547 0.03275 0.00573 0.10607 68 2S -0.01784 0.00025 0.00990 0.00194 0.04865 69 9 C 1S -0.05624 0.10469 0.03462 0.07891 0.03599 70 2S 0.10750 -0.19941 -0.06700 -0.15804 -0.07265 71 2PX 0.00316 0.01205 -0.01376 -0.00899 0.00909 72 2PY 0.05233 0.03593 0.02279 -0.07867 0.06601 73 2PZ -0.04293 -0.00996 -0.04348 -0.00830 -0.08105 74 3S 0.09125 -0.17758 -0.06891 -0.15176 -0.07255 75 3PX -0.00019 0.00634 -0.00634 -0.00252 0.00274 76 3PY 0.01556 0.00657 0.00549 -0.02469 0.02151 77 3PZ -0.00670 -0.00057 -0.01043 -0.00649 -0.02662 78 4XX 0.00009 0.00079 -0.00147 -0.00424 -0.00250 79 4YY -0.00672 -0.00314 -0.00148 0.00886 -0.00224 80 4ZZ 0.00612 0.00404 0.00491 -0.00028 0.00722 81 4XY 0.00021 0.00006 0.00023 -0.00070 0.00006 82 4XZ -0.00047 -0.00138 0.00012 0.00051 -0.00088 83 4YZ -0.00318 -0.00170 -0.00147 -0.00196 -0.00454 84 10 H 1S 0.03498 -0.05982 -0.03570 -0.07638 -0.03386 85 2S 0.00615 -0.01457 -0.01367 -0.02890 -0.01493 86 11 H 1S 0.03447 -0.06659 -0.02298 -0.07014 -0.03632 87 2S 0.00444 -0.01191 -0.00728 -0.02784 -0.01466 88 12 C 1S 0.05624 0.10469 0.03462 -0.07891 0.03599 89 2S -0.10750 -0.19941 -0.06700 0.15804 -0.07265 90 2PX -0.00316 0.01205 -0.01376 0.00899 0.00909 91 2PY 0.05233 -0.03593 -0.02279 -0.07867 -0.06601 92 2PZ 0.04293 -0.00996 -0.04348 0.00830 -0.08105 93 3S -0.09125 -0.17758 -0.06891 0.15176 -0.07255 94 3PX 0.00019 0.00634 -0.00634 0.00252 0.00274 95 3PY 0.01556 -0.00657 -0.00549 -0.02469 -0.02151 96 3PZ 0.00670 -0.00057 -0.01043 0.00649 -0.02662 97 4XX -0.00009 0.00079 -0.00147 0.00424 -0.00250 98 4YY 0.00672 -0.00314 -0.00148 -0.00886 -0.00224 99 4ZZ -0.00612 0.00404 0.00491 0.00028 0.00722 100 4XY 0.00021 -0.00006 -0.00023 -0.00070 -0.00006 101 4XZ 0.00047 -0.00138 0.00012 -0.00051 -0.00088 102 4YZ -0.00318 0.00170 0.00147 -0.00196 0.00454 103 13 H 1S -0.03498 -0.05982 -0.03570 0.07638 -0.03386 104 2S -0.00615 -0.01457 -0.01367 0.02890 -0.01493 105 14 H 1S -0.03447 -0.06659 -0.02298 0.07014 -0.03632 106 2S -0.00444 -0.01191 -0.00728 0.02784 -0.01466 107 15 C 1S 0.00000 -0.02034 -0.12141 0.00000 0.04215 108 2S 0.00000 0.04199 0.25755 0.00000 -0.08872 109 2PX 0.00000 -0.00621 -0.07186 0.00000 0.02186 110 2PY -0.05584 0.00000 0.00000 -0.15599 0.00000 111 2PZ 0.00000 -0.00912 0.06340 0.00000 -0.01651 112 3S 0.00000 0.03322 0.23676 0.00000 -0.08987 113 3PX 0.00000 -0.00571 -0.02423 0.00000 0.00379 114 3PY -0.00729 0.00000 0.00000 -0.03932 0.00000 115 3PZ 0.00000 0.00182 0.02848 0.00000 -0.00634 116 4XX 0.00000 -0.00160 0.00012 0.00000 -0.00272 117 4YY 0.00000 0.00072 -0.00978 0.00000 0.00875 118 4ZZ 0.00000 -0.00079 0.00033 0.00000 -0.00291 119 4XY -0.00456 0.00000 0.00000 -0.00997 0.00000 120 4XZ 0.00000 -0.00010 0.00694 0.00000 0.00005 121 4YZ 0.00554 0.00000 0.00000 0.01041 0.00000 122 16 C 1S -0.04896 0.01142 -0.03488 -0.08671 0.05228 123 2S 0.09515 -0.02254 0.06797 0.18247 -0.10829 124 2PX 0.05624 0.00974 0.13032 -0.01038 0.01774 125 2PY 0.04814 0.00080 -0.05575 0.09186 0.13812 126 2PZ 0.01855 -0.01901 -0.01803 -0.03071 0.08819 127 3S 0.08912 -0.02257 0.07708 0.16246 -0.10658 128 3PX 0.01143 0.00340 0.03427 0.00717 -0.00176 129 3PY 0.00605 0.00023 -0.01410 0.02482 0.04542 130 3PZ 0.00689 -0.00963 0.00143 -0.01956 0.02734 131 4XX 0.00125 0.00186 -0.00955 -0.00029 0.01144 132 4YY -0.00559 -0.00022 0.00296 -0.00999 -0.00461 133 4ZZ 0.00142 -0.00141 0.00101 0.00135 0.00092 134 4XY 0.00426 0.00018 0.00601 -0.00244 -0.00141 135 4XZ 0.00544 -0.00073 0.00857 -0.00136 0.00096 136 4YZ 0.00113 -0.00010 -0.00258 -0.00326 0.00527 137 17 C 1S 0.04896 0.01142 -0.03488 0.08671 0.05228 138 2S -0.09515 -0.02254 0.06797 -0.18247 -0.10829 139 2PX -0.05624 0.00974 0.13032 0.01038 0.01774 140 2PY 0.04814 -0.00080 0.05575 0.09186 -0.13812 141 2PZ -0.01855 -0.01901 -0.01803 0.03071 0.08819 142 3S -0.08912 -0.02257 0.07708 -0.16246 -0.10658 143 3PX -0.01143 0.00340 0.03427 -0.00717 -0.00176 144 3PY 0.00605 -0.00023 0.01410 0.02482 -0.04542 145 3PZ -0.00689 -0.00963 0.00143 0.01956 0.02734 146 4XX -0.00125 0.00186 -0.00955 0.00029 0.01144 147 4YY 0.00559 -0.00022 0.00296 0.00999 -0.00461 148 4ZZ -0.00142 -0.00141 0.00101 -0.00135 0.00092 149 4XY 0.00426 -0.00018 -0.00601 -0.00244 0.00141 150 4XZ -0.00544 -0.00073 0.00857 0.00136 0.00096 151 4YZ 0.00113 0.00010 0.00258 -0.00326 -0.00527 152 18 H 1S 0.00000 0.01536 0.11429 0.00000 -0.04272 153 2S 0.00000 0.00248 0.03769 0.00000 -0.01680 154 19 H 1S 0.03207 -0.00056 0.02669 0.09271 -0.05624 155 2S 0.00705 -0.00147 0.00933 0.03277 -0.02444 156 20 H 1S -0.03207 -0.00056 0.02669 -0.09271 -0.05624 157 2S -0.00705 -0.00147 0.00933 -0.03277 -0.02444 158 21 H 1S 0.00000 0.00734 0.11182 0.00000 -0.04289 159 2S 0.00000 -0.00560 0.03266 0.00000 -0.01825 160 22 O 1S -0.02481 -0.00415 0.05424 -0.02181 -0.04103 161 2S 0.05567 0.00832 -0.12253 0.05185 0.09508 162 2PX -0.04179 -0.02863 -0.09293 -0.14148 0.01405 163 2PY 0.01996 0.01048 0.06023 0.04566 -0.07355 164 2PZ 0.01570 0.00710 0.07683 0.09937 0.01418 165 3S 0.07292 0.01687 -0.17578 0.06188 0.13303 166 3PX -0.01590 -0.01071 -0.04346 -0.06701 0.00159 167 3PY 0.00897 0.00651 0.02805 0.01679 -0.03879 168 3PZ 0.00627 0.00145 0.03389 0.04752 0.01121 169 4XX -0.00347 -0.00171 0.00054 -0.00660 0.00100 170 4YY 0.00062 0.00116 0.00779 0.00284 -0.00611 171 4ZZ -0.00083 -0.00062 0.00268 0.00017 -0.00051 172 4XY -0.00154 -0.00193 -0.00499 -0.00521 -0.00322 173 4XZ 0.00006 -0.00053 0.00013 0.00338 0.00193 174 4YZ 0.00105 0.00076 0.00548 0.00418 0.00166 175 23 O 1S 0.02481 -0.00415 0.05424 0.02181 -0.04103 176 2S -0.05567 0.00832 -0.12253 -0.05185 0.09508 177 2PX 0.04179 -0.02863 -0.09293 0.14148 0.01405 178 2PY 0.01996 -0.01048 -0.06023 0.04566 0.07355 179 2PZ -0.01570 0.00710 0.07683 -0.09937 0.01418 180 3S -0.07292 0.01687 -0.17578 -0.06188 0.13303 181 3PX 0.01590 -0.01071 -0.04346 0.06701 0.00159 182 3PY 0.00897 -0.00651 -0.02805 0.01679 0.03879 183 3PZ -0.00627 0.00145 0.03389 -0.04752 0.01121 184 4XX 0.00347 -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 0.00268 -0.00017 -0.00051 187 4XY -0.00154 0.00193 0.00499 -0.00521 0.00322 188 4XZ -0.00006 -0.00053 0.00013 -0.00338 0.00193 189 4YZ 0.00105 -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 0.00962 -0.05892 -0.01622 2 2S 0.04981 -0.00784 -0.01417 0.12498 0.03878 3 2PX 0.10962 -0.02923 -0.09286 -0.08847 0.04477 4 2PY 0.00307 -0.12727 0.08273 0.04784 0.11458 5 2PZ -0.08952 0.02642 -0.01346 -0.02261 0.03728 6 3S 0.04743 -0.00126 -0.04792 0.13722 0.02722 7 3PX 0.03253 -0.00328 -0.02387 -0.03180 0.03919 8 3PY 0.00438 -0.06443 0.05296 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 0.00037 0.00013 0.00046 -0.00112 16 2 H 1S 0.02245 -0.06743 0.03415 0.07903 0.07778 17 2S 0.00851 -0.03489 0.01609 0.03651 0.03872 18 3 C 1S -0.08680 0.00193 -0.01391 0.06734 0.00309 19 2S 0.17608 -0.00166 0.02933 -0.13731 -0.00575 20 2PX -0.00251 -0.05369 0.13293 -0.08690 0.08820 21 2PY 0.11931 -0.07983 0.02580 -0.09463 0.14134 22 2PZ -0.00256 0.03539 -0.09307 0.03257 -0.02303 23 3S 0.15595 -0.02332 0.03734 -0.14580 -0.00522 24 3PX 0.00428 -0.01135 0.04039 -0.03027 0.03074 25 3PY 0.04638 -0.02425 0.00913 -0.04286 0.03660 26 3PZ -0.00537 0.00918 -0.03191 0.00964 -0.00552 27 4XX 0.00429 -0.00097 0.00143 0.00024 0.00262 28 4YY -0.00674 -0.00071 0.00272 0.00552 0.00005 29 4ZZ -0.00484 -0.00031 -0.00229 0.00273 0.00216 30 4XY 0.00272 0.00172 0.00066 -0.01125 -0.00116 31 4XZ -0.00612 -0.00015 0.00020 0.00434 -0.00274 32 4YZ -0.00164 -0.00103 0.00016 0.00482 0.00045 33 4 H 1S 0.10298 -0.04951 0.08929 -0.13642 0.08035 34 2S 0.04517 -0.03326 0.05827 -0.08354 0.06151 35 5 C 1S 0.08680 0.00193 -0.01391 -0.06734 0.00309 36 2S -0.17608 -0.00166 0.02933 0.13731 -0.00575 37 2PX 0.00251 -0.05369 0.13293 0.08690 0.08820 38 2PY 0.11931 0.07983 -0.02580 -0.09463 -0.14134 39 2PZ 0.00256 0.03539 -0.09307 -0.03257 -0.02303 40 3S -0.15595 -0.02332 0.03734 0.14580 -0.00522 41 3PX -0.00428 -0.01135 0.04039 0.03027 0.03074 42 3PY 0.04638 0.02425 -0.00913 -0.04286 -0.03660 43 3PZ 0.00537 0.00918 -0.03191 -0.00964 -0.00552 44 4XX -0.00429 -0.00097 0.00143 -0.00024 0.00262 45 4YY 0.00674 -0.00071 0.00272 -0.00552 0.00005 46 4ZZ 0.00484 -0.00031 -0.00229 -0.00273 0.00216 47 4XY 0.00272 -0.00172 -0.00066 -0.01125 0.00116 48 4XZ 0.00612 -0.00015 0.00020 -0.00434 -0.00274 49 4YZ -0.00164 0.00103 -0.00016 0.00482 -0.00045 50 6 H 1S -0.10298 -0.04951 0.08929 0.13642 0.08035 51 2S -0.04517 -0.03326 0.05827 0.08354 0.06151 52 7 C 1S 0.02372 0.00276 0.00962 0.05892 -0.01622 53 2S -0.04981 -0.00784 -0.01417 -0.12498 0.03878 54 2PX -0.10962 -0.02923 -0.09286 0.08847 0.04477 55 2PY 0.00307 0.12727 -0.08273 0.04784 -0.11458 56 2PZ 0.08952 0.02642 -0.01346 0.02261 0.03728 57 3S -0.04743 -0.00126 -0.04792 -0.13722 0.02722 58 3PX -0.03253 -0.00328 -0.02387 0.03180 0.03919 59 3PY 0.00438 0.06443 -0.05296 0.03120 -0.06629 60 3PZ 0.02762 0.01190 -0.00296 0.01310 0.00292 61 4XX -0.00345 0.00053 0.00398 0.00731 -0.00106 62 4YY -0.00154 -0.00034 -0.00026 -0.00637 0.00344 63 4ZZ 0.00693 -0.00376 0.00048 0.00605 -0.00080 64 4XY -0.00378 -0.00127 -0.00437 0.00285 -0.00370 65 4XZ 0.00579 -0.00225 -0.00134 -0.00425 -0.00176 66 4YZ 0.00313 -0.00037 -0.00013 0.00046 0.00112 67 8 H 1S -0.02245 -0.06743 0.03415 -0.07903 0.07778 68 2S -0.00851 -0.03489 0.01609 -0.03651 0.03872 69 9 C 1S 0.07208 0.01424 0.00188 0.03853 0.00233 70 2S -0.14495 -0.02901 -0.00572 -0.07962 -0.00652 71 2PX 0.02127 -0.03932 -0.11828 -0.02356 0.03778 72 2PY -0.07240 -0.03949 0.03762 -0.03636 0.06814 73 2PZ -0.02723 -0.08526 0.04684 -0.07490 0.01056 74 3S -0.14929 -0.03732 0.00123 -0.08647 0.01328 75 3PX 0.00960 -0.01950 -0.05451 -0.00817 0.01048 76 3PY -0.02784 -0.01658 0.00933 -0.01714 0.02866 77 3PZ -0.01399 -0.03024 0.00738 -0.03398 0.00086 78 4XX -0.00469 -0.00351 0.00414 -0.00581 0.00165 79 4YY 0.00821 -0.00151 -0.00053 0.00512 -0.00055 80 4ZZ 0.00137 0.00264 -0.00206 0.00417 0.00111 81 4XY 0.00169 -0.00051 -0.00123 -0.00164 0.00118 82 4XZ -0.00192 -0.00047 -0.00071 0.00010 0.00146 83 4YZ -0.00331 0.00223 -0.00177 -0.00654 -0.00261 84 10 H 1S -0.06664 -0.05731 -0.02881 -0.07269 0.03092 85 2S -0.02584 -0.03327 -0.01087 -0.04264 0.02390 86 11 H 1S -0.08127 -0.01894 0.07403 -0.04723 -0.00630 87 2S -0.03025 -0.01074 0.05481 -0.02151 -0.01476 88 12 C 1S -0.07208 0.01424 0.00188 -0.03853 0.00233 89 2S 0.14495 -0.02901 -0.00572 0.07962 -0.00652 90 2PX -0.02127 -0.03932 -0.11828 0.02356 0.03778 91 2PY -0.07240 0.03949 -0.03762 -0.03636 -0.06814 92 2PZ 0.02723 -0.08526 0.04684 0.07490 0.01056 93 3S 0.14929 -0.03732 0.00123 0.08647 0.01328 94 3PX -0.00960 -0.01950 -0.05451 0.00817 0.01048 95 3PY -0.02784 0.01658 -0.00933 -0.01714 -0.02866 96 3PZ 0.01399 -0.03024 0.00738 0.03398 0.00086 97 4XX 0.00469 -0.00351 0.00414 0.00581 0.00165 98 4YY -0.00821 -0.00151 -0.00053 -0.00512 -0.00055 99 4ZZ -0.00137 0.00264 -0.00206 -0.00417 0.00111 100 4XY 0.00169 0.00051 0.00123 -0.00164 -0.00118 101 4XZ 0.00192 -0.00047 -0.00071 -0.00010 0.00146 102 4YZ -0.00331 -0.00223 0.00177 -0.00654 0.00261 103 13 H 1S 0.06664 -0.05731 -0.02881 0.07269 0.03092 104 2S 0.02584 -0.03327 -0.01087 0.04264 0.02390 105 14 H 1S 0.08127 -0.01894 0.07403 0.04723 -0.00630 106 2S 0.03025 -0.01074 0.05481 0.02151 -0.01476 107 15 C 1S 0.00000 0.01605 -0.01587 0.00000 -0.00980 108 2S 0.00000 -0.03539 0.03103 0.00000 0.02588 109 2PX 0.00000 0.18004 0.05601 0.00000 0.15956 110 2PY 0.10920 0.00000 0.00000 0.14972 0.00000 111 2PZ 0.00000 0.02077 0.24133 0.00000 -0.14602 112 3S 0.00000 -0.04072 0.04716 0.00000 0.00380 113 3PX 0.00000 0.07136 0.03475 0.00000 0.05369 114 3PY 0.02781 0.00000 0.00000 0.05310 0.00000 115 3PZ 0.00000 0.01721 0.08880 0.00000 -0.04914 116 4XX 0.00000 0.00034 0.00066 0.00000 0.00177 117 4YY 0.00000 0.00427 -0.00827 0.00000 0.00011 118 4ZZ 0.00000 -0.00189 0.00660 0.00000 -0.00199 119 4XY 0.00564 0.00000 0.00000 0.00709 0.00000 120 4XZ 0.00000 -0.00687 0.00569 0.00000 -0.01318 121 4YZ -0.00759 0.00000 0.00000 -0.00601 0.00000 122 16 C 1S 0.03663 0.01143 -0.01177 0.00549 -0.00406 123 2S -0.07674 -0.02549 0.02359 -0.01245 0.00643 124 2PX 0.04056 0.01163 0.00112 0.13248 -0.06124 125 2PY -0.03917 -0.10782 0.05831 -0.00198 -0.13215 126 2PZ -0.00805 0.18007 0.07011 0.03910 0.01302 127 3S -0.07753 -0.02848 0.04269 -0.00945 0.01659 128 3PX 0.01213 0.00708 0.01245 0.04117 -0.02282 129 3PY -0.00969 -0.03915 0.02238 -0.00305 -0.05528 130 3PZ -0.00274 0.07428 0.04031 0.01399 0.01898 131 4XX 0.00214 0.00269 -0.00455 -0.00409 0.00027 132 4YY 0.00452 -0.00063 -0.00025 0.00263 0.00298 133 4ZZ -0.00191 -0.00495 0.00339 0.00218 -0.00347 134 4XY 0.00402 0.00024 -0.00063 0.01094 0.01190 135 4XZ 0.00155 -0.00250 -0.00340 0.00770 -0.00303 136 4YZ -0.00030 -0.00137 0.00232 0.00229 -0.00197 137 17 C 1S -0.03663 0.01143 -0.01177 -0.00549 -0.00406 138 2S 0.07674 -0.02549 0.02359 0.01245 0.00643 139 2PX -0.04056 0.01163 0.00112 -0.13248 -0.06124 140 2PY -0.03917 0.10782 -0.05831 -0.00198 0.13215 141 2PZ 0.00805 0.18007 0.07011 -0.03910 0.01302 142 3S 0.07753 -0.02848 0.04269 0.00945 0.01659 143 3PX -0.01213 0.00708 0.01245 -0.04117 -0.02282 144 3PY -0.00969 0.03915 -0.02238 -0.00305 0.05528 145 3PZ 0.00274 0.07428 0.04031 -0.01399 0.01898 146 4XX -0.00214 0.00269 -0.00455 0.00409 0.00027 147 4YY -0.00452 -0.00063 -0.00025 -0.00263 0.00298 148 4ZZ 0.00191 -0.00495 0.00339 -0.00218 -0.00347 149 4XY 0.00402 -0.00024 0.00063 0.01094 -0.01190 150 4XZ -0.00155 -0.00250 -0.00340 -0.00770 -0.00303 151 4YZ -0.00030 0.00137 -0.00232 0.00229 0.00197 152 18 H 1S 0.00000 -0.10006 -0.03645 0.00000 -0.05369 153 2S 0.00000 -0.05518 -0.02021 0.00000 -0.04373 154 19 H 1S -0.03092 -0.11309 -0.00972 -0.02145 -0.02854 155 2S -0.01185 -0.06719 -0.00141 -0.01537 -0.01617 156 20 H 1S 0.03092 -0.11309 -0.00972 0.02145 -0.02854 157 2S 0.01185 -0.06719 -0.00141 0.01537 -0.01617 158 21 H 1S 0.00000 0.00343 0.14246 0.00000 -0.05768 159 2S 0.00000 -0.00372 0.09288 0.00000 -0.04811 160 22 O 1S 0.01282 0.00890 0.01123 -0.00526 0.03925 161 2S -0.03016 -0.01830 -0.02516 0.01138 -0.08532 162 2PX 0.10703 0.06648 0.12453 0.12583 -0.00201 163 2PY -0.03170 0.08483 -0.05533 -0.03918 0.22848 164 2PZ -0.05798 0.08952 0.08977 -0.12709 -0.00593 165 3S -0.04166 -0.03387 -0.04586 0.02465 -0.15277 166 3PX 0.05080 0.03793 0.06635 0.06093 0.00237 167 3PY -0.01341 0.04686 -0.03258 -0.01644 0.13399 168 3PZ -0.02481 0.04767 0.05500 -0.06565 -0.00775 169 4XX 0.00401 -0.00205 0.00464 0.00107 -0.00653 170 4YY -0.00203 0.00631 -0.00502 -0.00208 0.01879 171 4ZZ -0.00014 -0.00355 0.00359 -0.00027 -0.00414 172 4XY 0.00384 0.00931 0.00485 0.00445 0.00762 173 4XZ -0.00068 0.00572 0.00156 -0.00234 0.00270 174 4YZ -0.00254 0.00412 0.00729 -0.00490 -0.00273 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 0.06648 0.12453 -0.12583 -0.00201 178 2PY -0.03170 -0.08483 0.05533 -0.03918 -0.22848 179 2PZ 0.05798 0.08952 0.08977 0.12709 -0.00593 180 3S 0.04166 -0.03387 -0.04586 -0.02465 -0.15277 181 3PX -0.05080 0.03793 0.06635 -0.06093 0.00237 182 3PY -0.01341 -0.04686 0.03258 -0.01644 -0.13399 183 3PZ 0.02481 0.04767 0.05500 0.06565 -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 0.00156 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 -0.40504 1 1 C 1S 0.00534 0.02502 0.00260 0.00536 -0.00529 2 2S -0.00722 -0.05344 -0.00415 -0.00962 0.00321 3 2PX 0.11274 -0.02011 0.02025 -0.03148 0.12992 4 2PY 0.00949 -0.06765 0.01706 -0.08615 0.19133 5 2PZ -0.00032 -0.08165 -0.14124 -0.06315 0.03655 6 3S -0.03406 -0.06853 -0.01720 -0.02249 0.04050 7 3PX 0.04325 0.00359 0.00095 -0.00027 0.07184 8 3PY 0.01917 -0.02680 0.01806 -0.03083 0.04358 9 3PZ 0.00670 -0.04515 -0.05049 -0.03078 0.01211 10 4XX 0.00163 0.00063 -0.00137 0.00310 -0.00925 11 4YY 0.00023 -0.00644 0.00057 -0.00587 0.01193 12 4ZZ 0.00000 0.00795 0.00181 0.00053 -0.00290 13 4XY -0.00575 -0.00020 -0.00160 0.00726 -0.00383 14 4XZ 0.00292 0.00391 -0.00180 0.00347 0.00151 15 4YZ 0.00023 0.00265 0.00665 -0.00331 -0.00166 16 2 H 1S 0.00217 -0.06597 0.00942 -0.06090 0.13101 17 2S -0.00143 -0.04752 0.00412 -0.04804 0.12231 18 3 C 1S 0.00046 -0.00552 -0.00301 0.01845 0.02408 19 2S -0.00184 0.01066 0.00471 -0.04246 -0.04726 20 2PX -0.06926 -0.00726 -0.11615 0.08769 -0.03070 21 2PY 0.00766 0.00196 -0.00467 0.24215 -0.02064 22 2PZ 0.08164 -0.01939 -0.02999 -0.06752 0.03688 23 3S 0.01079 0.01962 0.01988 -0.03756 -0.11671 24 3PX -0.02656 0.00140 -0.05412 0.02863 0.00890 25 3PY 0.00404 -0.01053 0.00171 0.07224 0.01490 26 3PZ 0.03796 -0.01494 -0.01922 -0.02557 0.00624 27 4XX -0.00263 0.00170 0.00205 0.01080 -0.00538 28 4YY -0.00067 -0.00256 -0.00009 -0.00624 0.00540 29 4ZZ 0.00219 -0.00134 -0.00384 0.00286 0.00224 30 4XY -0.00156 0.00080 -0.00014 0.00347 -0.00627 31 4XZ -0.00050 0.00178 0.00362 -0.00388 0.00225 32 4YZ -0.00056 -0.00221 0.00252 -0.00181 0.00483 33 4 H 1S -0.04571 0.00744 -0.04350 0.12474 -0.06172 34 2S -0.03417 0.00476 -0.03462 0.11820 -0.05501 35 5 C 1S 0.00046 0.00552 -0.00301 0.01845 -0.02408 36 2S -0.00184 -0.01066 0.00471 -0.04246 0.04726 37 2PX -0.06926 0.00726 -0.11615 0.08769 0.03070 38 2PY -0.00766 0.00196 0.00467 -0.24215 -0.02064 39 2PZ 0.08164 0.01939 -0.02999 -0.06752 -0.03688 40 3S 0.01079 -0.01962 0.01988 -0.03756 0.11671 41 3PX -0.02656 -0.00140 -0.05412 0.02863 -0.00890 42 3PY -0.00404 -0.01053 -0.00171 -0.07224 0.01490 43 3PZ 0.03796 0.01494 -0.01922 -0.02557 -0.00624 44 4XX -0.00263 -0.00170 0.00205 0.01080 0.00538 45 4YY -0.00067 0.00256 -0.00009 -0.00624 -0.00540 46 4ZZ 0.00219 0.00134 -0.00384 0.00286 -0.00224 47 4XY 0.00156 0.00080 0.00014 -0.00347 -0.00627 48 4XZ -0.00050 -0.00178 0.00362 -0.00388 -0.00225 49 4YZ 0.00056 -0.00221 -0.00252 0.00181 0.00483 50 6 H 1S -0.04571 -0.00744 -0.04350 0.12474 0.06172 51 2S -0.03417 -0.00476 -0.03462 0.11820 0.05501 52 7 C 1S 0.00534 -0.02502 0.00260 0.00536 0.00529 53 2S -0.00722 0.05344 -0.00415 -0.00962 -0.00321 54 2PX 0.11274 0.02011 0.02025 -0.03148 -0.12992 55 2PY -0.00949 -0.06765 -0.01706 0.08615 0.19133 56 2PZ -0.00032 0.08165 -0.14124 -0.06315 -0.03655 57 3S -0.03406 0.06853 -0.01720 -0.02249 -0.04050 58 3PX 0.04325 -0.00359 0.00095 -0.00027 -0.07184 59 3PY -0.01917 -0.02680 -0.01806 0.03083 0.04358 60 3PZ 0.00670 0.04515 -0.05049 -0.03078 -0.01211 61 4XX 0.00163 -0.00063 -0.00137 0.00310 0.00925 62 4YY 0.00023 0.00644 0.00057 -0.00587 -0.01193 63 4ZZ 0.00000 -0.00795 0.00181 0.00053 0.00290 64 4XY 0.00575 -0.00020 0.00160 -0.00726 -0.00383 65 4XZ 0.00292 -0.00391 -0.00180 0.00347 -0.00151 66 4YZ -0.00023 0.00265 -0.00665 0.00331 -0.00166 67 8 H 1S 0.00217 0.06597 0.00942 -0.06090 -0.13101 68 2S -0.00143 0.04752 0.00412 -0.04804 -0.12231 69 9 C 1S 0.00677 -0.02386 -0.00004 -0.00816 0.00892 70 2S -0.01464 0.04805 0.00003 0.01999 -0.01311 71 2PX 0.19593 -0.00106 -0.06387 0.12158 0.12540 72 2PY 0.01739 0.01901 0.00641 -0.15780 0.01030 73 2PZ 0.03158 0.08492 0.14625 -0.01828 0.02688 74 3S -0.02384 0.07547 -0.00415 0.01805 -0.06430 75 3PX 0.08888 0.00362 -0.02890 0.04791 0.06367 76 3PY -0.00076 0.01084 0.00068 -0.07057 0.03552 77 3PZ 0.00406 0.03436 0.06392 -0.01474 0.02333 78 4XX 0.00151 0.00441 0.00599 -0.00536 -0.00071 79 4YY -0.00120 -0.00372 0.00023 0.00386 0.00430 80 4ZZ 0.00033 -0.00232 -0.00304 -0.00046 -0.00227 81 4XY 0.00238 -0.00022 -0.00062 0.00131 0.00881 82 4XZ 0.00525 0.00059 -0.00239 0.00776 0.00171 83 4YZ -0.00023 0.00687 0.00038 0.00183 -0.00160 84 10 H 1S 0.09544 0.05297 0.01689 0.02857 0.06372 85 2S 0.07451 0.03270 0.01291 0.03045 0.04806 86 11 H 1S -0.08050 0.04787 0.07144 -0.09656 -0.06805 87 2S -0.03903 0.03031 0.06000 -0.07815 -0.06025 88 12 C 1S 0.00677 0.02386 -0.00004 -0.00816 -0.00892 89 2S -0.01464 -0.04805 0.00003 0.01999 0.01311 90 2PX 0.19593 0.00106 -0.06387 0.12158 -0.12539 91 2PY -0.01739 0.01901 -0.00641 0.15780 0.01030 92 2PZ 0.03158 -0.08492 0.14625 -0.01828 -0.02688 93 3S -0.02384 -0.07547 -0.00415 0.01805 0.06430 94 3PX 0.08888 -0.00362 -0.02890 0.04791 -0.06367 95 3PY 0.00076 0.01084 -0.00068 0.07057 0.03552 96 3PZ 0.00406 -0.03436 0.06392 -0.01474 -0.02333 97 4XX 0.00151 -0.00441 0.00599 -0.00536 0.00071 98 4YY -0.00120 0.00372 0.00023 0.00386 -0.00430 99 4ZZ 0.00033 0.00232 -0.00304 -0.00046 0.00227 100 4XY -0.00238 -0.00022 0.00062 -0.00131 0.00881 101 4XZ 0.00525 -0.00059 -0.00239 0.00776 -0.00171 102 4YZ 0.00023 0.00687 -0.00038 -0.00183 -0.00160 103 13 H 1S 0.09544 -0.05297 0.01689 0.02857 -0.06372 104 2S 0.07451 -0.03270 0.01291 0.03045 -0.04806 105 14 H 1S -0.08050 -0.04787 0.07144 -0.09656 0.06805 106 2S -0.03903 -0.03031 0.06000 -0.07815 0.06025 107 15 C 1S -0.01505 0.00000 0.02143 0.01406 0.00000 108 2S 0.02995 0.00000 -0.04553 -0.02973 0.00000 109 2PX 0.13752 0.00000 0.26578 0.01355 0.00000 110 2PY 0.00000 0.17900 0.00000 0.00000 -0.05073 111 2PZ 0.27176 0.00000 -0.06318 0.00034 0.00000 112 3S 0.04685 0.00000 -0.05369 -0.03387 0.00000 113 3PX 0.05198 0.00000 0.10817 -0.00445 0.00000 114 3PY 0.00000 0.07837 0.00000 0.00000 -0.01912 115 3PZ 0.11514 0.00000 -0.02700 0.01066 0.00000 116 4XX -0.00569 0.00000 -0.01913 -0.00526 0.00000 117 4YY -0.00814 0.00000 0.02548 0.01285 0.00000 118 4ZZ 0.01196 0.00000 -0.00692 -0.00641 0.00000 119 4XY 0.00000 0.00307 0.00000 0.00000 -0.00994 120 4XZ 0.00009 0.00000 -0.00608 0.00309 0.00000 121 4YZ 0.00000 -0.01061 0.00000 0.00000 -0.00537 122 16 C 1S -0.00335 -0.04255 0.01434 -0.00871 0.02423 123 2S 0.00769 0.08888 -0.03369 0.01768 -0.05150 124 2PX -0.07836 0.12494 0.13142 0.12612 -0.09234 125 2PY 0.01214 0.03980 0.02003 -0.02177 -0.00076 126 2PZ -0.05492 -0.19700 -0.08922 0.04359 -0.15666 127 3S 0.01259 0.12354 -0.03972 0.03575 -0.09524 128 3PX -0.01595 0.05502 0.06767 0.05470 -0.04806 129 3PY 0.00629 0.00672 0.00389 -0.00443 0.03860 130 3PZ -0.02225 -0.07207 -0.04186 0.03291 -0.06218 131 4XX -0.00021 -0.01162 -0.00107 -0.00380 0.00091 132 4YY -0.00007 -0.00458 -0.00096 0.00173 0.00617 133 4ZZ 0.00210 0.00938 0.00370 -0.00031 -0.00176 134 4XY -0.00095 0.00949 0.00402 -0.00350 -0.00405 135 4XZ -0.00687 0.00719 0.00010 0.00344 -0.00052 136 4YZ 0.00029 -0.01559 -0.00178 -0.00064 -0.00700 137 17 C 1S -0.00335 0.04255 0.01434 -0.00871 -0.02423 138 2S 0.00769 -0.08888 -0.03369 0.01768 0.05150 139 2PX -0.07836 -0.12494 0.13142 0.12612 0.09234 140 2PY -0.01214 0.03980 -0.02003 0.02177 -0.00076 141 2PZ -0.05492 0.19700 -0.08922 0.04359 0.15666 142 3S 0.01259 -0.12354 -0.03972 0.03575 0.09524 143 3PX -0.01595 -0.05502 0.06767 0.05470 0.04806 144 3PY -0.00629 0.00672 -0.00389 0.00443 0.03860 145 3PZ -0.02225 0.07207 -0.04186 0.03291 0.06218 146 4XX -0.00021 0.01162 -0.00107 -0.00380 -0.00091 147 4YY -0.00007 0.00458 -0.00096 0.00173 -0.00617 148 4ZZ 0.00210 -0.00938 0.00370 -0.00031 0.00176 149 4XY 0.00095 0.00949 -0.00402 0.00350 -0.00405 150 4XZ -0.00687 -0.00719 0.00010 0.00344 0.00052 151 4YZ -0.00029 -0.01559 0.00178 0.00064 -0.00700 152 18 H 1S -0.09294 0.00000 -0.17246 -0.02630 0.00000 153 2S -0.07371 0.00000 -0.12708 -0.01863 0.00000 154 19 H 1S 0.03384 0.16412 0.04266 -0.01750 0.06117 155 2S 0.02158 0.12000 0.03536 -0.00732 0.05574 156 20 H 1S 0.03384 -0.16412 0.04266 -0.01750 -0.06117 157 2S 0.02158 -0.12000 0.03536 -0.00732 -0.05574 158 21 H 1S 0.16722 0.00000 -0.04193 -0.02670 0.00000 159 2S 0.10426 0.00000 -0.02041 -0.03095 0.00000 160 22 O 1S 0.00553 -0.01441 -0.02064 -0.02306 0.01425 161 2S -0.01322 0.03290 0.04505 0.05090 -0.03322 162 2PX 0.11736 0.20762 -0.13554 -0.06659 0.08291 163 2PY -0.01223 -0.05806 0.03950 -0.08513 0.05052 164 2PZ 0.05174 -0.05532 0.12868 0.08983 0.15648 165 3S -0.01624 0.06491 0.09527 0.09727 -0.05103 166 3PX 0.06849 0.10967 -0.06699 -0.04239 0.06302 167 3PY -0.00120 -0.02796 0.01688 -0.05562 0.02925 168 3PZ 0.03128 -0.01941 0.07097 0.05483 0.09965 169 4XX -0.00169 0.00292 -0.00948 0.00065 0.00429 170 4YY -0.00119 -0.00269 0.00217 -0.00604 0.00039 171 4ZZ 0.00395 -0.00445 -0.00012 -0.00024 -0.00257 172 4XY 0.00691 0.00696 -0.00364 -0.00358 0.00466 173 4XZ -0.00181 0.00387 0.00299 0.00134 0.00493 174 4YZ 0.00563 -0.00213 0.00622 0.00429 0.00591 175 23 O 1S 0.00553 0.01441 -0.02064 -0.02306 -0.01425 176 2S -0.01322 -0.03290 0.04505 0.05090 0.03322 177 2PX 0.11736 -0.20762 -0.13554 -0.06659 -0.08291 178 2PY 0.01223 -0.05806 -0.03950 0.08513 0.05052 179 2PZ 0.05174 0.05532 0.12868 0.08983 -0.15648 180 3S -0.01624 -0.06491 0.09527 0.09727 0.05103 181 3PX 0.06849 -0.10967 -0.06699 -0.04239 -0.06302 182 3PY 0.00120 -0.02796 -0.01688 0.05562 0.02925 183 3PZ 0.03128 0.01941 0.07097 0.05483 -0.09965 184 4XX -0.00169 -0.00292 -0.00948 0.00065 -0.00429 185 4YY -0.00119 0.00269 0.00217 -0.00604 -0.00039 186 4ZZ 0.00395 0.00445 -0.00012 -0.00024 0.00257 187 4XY -0.00691 0.00696 0.00364 0.00358 0.00466 188 4XZ -0.00181 -0.00387 0.00299 0.00134 -0.00493 189 4YZ -0.00563 -0.00213 -0.00622 -0.00429 0.00591 31 32 33 34 35 O O O O O Eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 1 1 C 1S 0.00443 0.02481 0.00007 0.00270 -0.00972 2 2S -0.00907 -0.06004 0.00114 -0.00469 0.02191 3 2PX -0.10834 -0.11490 0.14390 0.09075 0.01208 4 2PY 0.03433 0.24366 -0.02939 -0.06976 -0.07350 5 2PZ -0.08902 -0.02972 -0.16414 0.07908 0.00449 6 3S -0.01820 -0.07661 0.00289 -0.01749 0.03240 7 3PX -0.04367 -0.06582 0.06478 0.03746 -0.02827 8 3PY 0.01317 0.07817 -0.01068 -0.03524 -0.03577 9 3PZ -0.02132 -0.01574 -0.07041 0.06566 0.00029 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 0.00596 -0.00082 -0.00858 -0.00483 -0.00399 15 4YZ 0.00847 -0.00038 0.00321 0.00600 0.00028 16 2 H 1S 0.01700 0.13429 -0.01668 -0.05231 -0.04036 17 2S 0.01631 0.13890 -0.01502 -0.03861 -0.03348 18 3 C 1S -0.00292 0.00773 -0.00915 0.00047 -0.00817 19 2S 0.00630 -0.01824 0.02115 -0.00338 0.01270 20 2PX -0.00757 0.15588 -0.15892 -0.00976 -0.03973 21 2PY -0.12167 0.01340 0.19381 0.10804 0.00342 22 2PZ -0.06072 -0.10270 0.03401 0.04767 0.01619 23 3S 0.00438 -0.05425 0.03731 0.01809 0.06568 24 3PX -0.00312 0.04374 -0.07161 -0.01191 -0.03967 25 3PY -0.03981 0.03823 0.07476 0.04367 -0.00818 26 3PZ -0.02934 -0.03639 0.01179 0.02533 0.01334 27 4XX -0.00102 -0.00147 0.00509 0.00327 0.00145 28 4YY 0.00247 0.00775 -0.00249 -0.00301 -0.00262 29 4ZZ -0.00364 -0.00285 -0.00209 0.00098 -0.00097 30 4XY -0.00029 0.01040 0.00102 0.00189 -0.00223 31 4XZ 0.00481 0.00268 -0.00215 -0.00290 -0.00125 32 4YZ 0.00201 -0.00703 0.00048 -0.00045 0.00108 33 4 H 1S -0.03177 0.10275 0.00079 0.02672 -0.01593 34 2S -0.03204 0.09813 0.00301 0.02958 -0.01337 35 5 C 1S -0.00292 -0.00773 -0.00915 0.00047 0.00817 36 2S 0.00630 0.01824 0.02115 -0.00338 -0.01270 37 2PX -0.00757 -0.15588 -0.15892 -0.00976 0.03973 38 2PY 0.12167 0.01340 -0.19381 -0.10804 0.00342 39 2PZ -0.06072 0.10270 0.03401 0.04767 -0.01619 40 3S 0.00438 0.05425 0.03731 0.01809 -0.06568 41 3PX -0.00312 -0.04374 -0.07161 -0.01191 0.03967 42 3PY 0.03981 0.03823 -0.07476 -0.04367 -0.00818 43 3PZ -0.02934 0.03639 0.01179 0.02533 -0.01334 44 4XX -0.00102 0.00147 0.00509 0.00327 -0.00145 45 4YY 0.00247 -0.00775 -0.00249 -0.00301 0.00262 46 4ZZ -0.00364 0.00285 -0.00209 0.00098 0.00097 47 4XY 0.00029 0.01040 -0.00102 -0.00189 -0.00223 48 4XZ 0.00481 -0.00268 -0.00215 -0.00290 0.00125 49 4YZ -0.00201 -0.00703 -0.00048 0.00045 0.00108 50 6 H 1S -0.03177 -0.10275 0.00079 0.02672 0.01593 51 2S -0.03204 -0.09813 0.00301 0.02958 0.01337 52 7 C 1S 0.00443 -0.02481 0.00007 0.00270 0.00972 53 2S -0.00907 0.06004 0.00114 -0.00469 -0.02191 54 2PX -0.10834 0.11490 0.14390 0.09075 -0.01208 55 2PY -0.03433 0.24366 0.02939 0.06976 -0.07350 56 2PZ -0.08902 0.02972 -0.16414 0.07908 -0.00449 57 3S -0.01820 0.07661 0.00289 -0.01749 -0.03240 58 3PX -0.04367 0.06582 0.06478 0.03746 0.02827 59 3PY -0.01317 0.07817 0.01068 0.03524 -0.03577 60 3PZ -0.02132 0.01574 -0.07041 0.06566 -0.00029 61 4XX 0.00178 0.00355 0.00704 0.00057 0.00088 62 4YY 0.00132 -0.01183 -0.00187 -0.00558 0.00370 63 4ZZ -0.00134 0.00437 -0.00534 0.00355 -0.00223 64 4XY -0.00236 0.00441 0.00164 -0.00278 -0.00116 65 4XZ 0.00596 0.00082 -0.00858 -0.00483 0.00399 66 4YZ -0.00847 -0.00038 -0.00321 -0.00600 0.00028 67 8 H 1S 0.01700 -0.13429 -0.01668 -0.05231 0.04036 68 2S 0.01631 -0.13890 -0.01502 -0.03861 0.03348 69 9 C 1S 0.01172 0.00885 0.00449 0.01270 -0.00462 70 2S -0.02410 -0.01636 -0.00878 -0.02563 0.01167 71 2PX 0.13367 -0.13753 -0.08446 -0.03914 -0.12479 72 2PY 0.11761 0.01533 -0.09144 0.25819 -0.00141 73 2PZ 0.16595 0.09906 0.13556 -0.00292 -0.04273 74 3S -0.04537 -0.05482 -0.01742 -0.06211 0.00894 75 3PX 0.05913 -0.06556 -0.04435 -0.02002 -0.04651 76 3PY 0.05089 0.03088 -0.04566 0.11829 -0.00207 77 3PZ 0.08352 0.03897 0.07050 0.00277 -0.01639 78 4XX 0.00766 0.00370 0.00392 0.00767 -0.00049 79 4YY -0.00342 0.00508 0.00163 -0.00900 -0.00152 80 4ZZ 0.00079 -0.00684 -0.00351 0.00525 0.00143 81 4XY 0.00063 -0.00905 -0.00003 0.00010 -0.00836 82 4XZ 0.01163 -0.00199 -0.00639 -0.00446 -0.00724 83 4YZ -0.00003 0.00214 0.00125 0.00195 -0.00147 84 10 H 1S 0.13927 -0.04100 -0.02362 0.02829 -0.08295 85 2S 0.12385 -0.02964 -0.02041 0.03237 -0.08746 86 11 H 1S -0.01486 0.09833 0.05974 0.07608 0.06768 87 2S -0.01324 0.08929 0.04902 0.08232 0.07209 88 12 C 1S 0.01172 -0.00885 0.00449 0.01270 0.00462 89 2S -0.02410 0.01636 -0.00878 -0.02563 -0.01167 90 2PX 0.13367 0.13753 -0.08446 -0.03914 0.12479 91 2PY -0.11761 0.01533 0.09144 -0.25819 -0.00141 92 2PZ 0.16595 -0.09906 0.13556 -0.00292 0.04273 93 3S -0.04537 0.05482 -0.01742 -0.06211 -0.00894 94 3PX 0.05913 0.06556 -0.04435 -0.02002 0.04651 95 3PY -0.05089 0.03088 0.04566 -0.11829 -0.00207 96 3PZ 0.08352 -0.03897 0.07050 0.00277 0.01639 97 4XX 0.00766 -0.00370 0.00392 0.00767 0.00049 98 4YY -0.00342 -0.00508 0.00163 -0.00900 0.00152 99 4ZZ 0.00079 0.00684 -0.00351 0.00525 -0.00143 100 4XY -0.00063 -0.00905 0.00003 -0.00010 -0.00836 101 4XZ 0.01163 0.00199 -0.00639 -0.00446 0.00724 102 4YZ 0.00003 0.00214 -0.00125 -0.00195 -0.00147 103 13 H 1S 0.13927 0.04100 -0.02362 0.02829 0.08295 104 2S 0.12385 0.02964 -0.02041 0.03237 0.08746 105 14 H 1S -0.01486 -0.09833 0.05974 0.07608 -0.06768 106 2S -0.01324 -0.08929 0.04902 0.08232 -0.07209 107 15 C 1S -0.00129 0.00000 -0.00192 0.03050 0.00000 108 2S 0.00268 0.00000 0.00276 -0.07524 0.00000 109 2PX -0.12020 0.00000 -0.12935 -0.06173 0.00000 110 2PY 0.00000 0.01992 0.00000 0.00000 -0.17257 111 2PZ -0.07536 0.00000 0.03105 0.07673 0.00000 112 3S 0.00124 0.00000 -0.01034 -0.08408 0.00000 113 3PX -0.05273 0.00000 -0.04845 -0.03502 0.00000 114 3PY 0.00000 0.02158 0.00000 0.00000 -0.00558 115 3PZ -0.01815 0.00000 0.00517 0.02969 0.00000 116 4XX 0.01081 0.00000 0.01343 -0.00549 0.00000 117 4YY -0.00271 0.00000 -0.01781 0.00924 0.00000 118 4ZZ -0.00825 0.00000 0.00586 -0.00034 0.00000 119 4XY 0.00000 0.00104 0.00000 0.00000 -0.02206 120 4XZ 0.00191 0.00000 0.00063 0.00546 0.00000 121 4YZ 0.00000 0.00307 0.00000 0.00000 0.00834 122 16 C 1S -0.01764 0.00737 0.00528 -0.00792 0.02964 123 2S 0.03803 -0.00978 -0.00934 0.01706 -0.06294 124 2PX 0.07247 0.01012 -0.09504 0.01582 0.07551 125 2PY -0.02210 0.02565 -0.02007 -0.23441 0.00787 126 2PZ 0.17629 -0.01164 0.08694 -0.02042 -0.04101 127 3S 0.06374 -0.07005 -0.01698 0.04369 -0.12029 128 3PX 0.04752 -0.00269 -0.03489 0.01044 -0.02211 129 3PY -0.00127 0.03888 -0.00949 -0.09436 0.04014 130 3PZ 0.07409 -0.00489 0.03595 -0.01511 -0.01514 131 4XX 0.00184 -0.00809 0.01364 -0.00707 -0.00278 132 4YY 0.00275 0.00639 -0.00153 0.00969 0.00732 133 4ZZ -0.01016 0.00178 -0.01161 -0.00434 -0.00213 134 4XY 0.00003 0.00380 -0.00200 -0.00662 -0.00516 135 4XZ -0.00032 -0.00137 -0.00570 0.00342 0.00837 136 4YZ 0.00200 0.00178 0.00013 0.00203 0.00085 137 17 C 1S -0.01764 -0.00737 0.00528 -0.00792 -0.02964 138 2S 0.03803 0.00978 -0.00934 0.01706 0.06294 139 2PX 0.07247 -0.01012 -0.09504 0.01582 -0.07551 140 2PY 0.02210 0.02565 0.02007 0.23441 0.00787 141 2PZ 0.17629 0.01164 0.08694 -0.02042 0.04101 142 3S 0.06374 0.07005 -0.01698 0.04369 0.12029 143 3PX 0.04752 0.00269 -0.03489 0.01044 0.02211 144 3PY 0.00127 0.03888 0.00949 0.09436 0.04014 145 3PZ 0.07409 0.00489 0.03595 -0.01511 0.01514 146 4XX 0.00184 0.00809 0.01364 -0.00707 0.00278 147 4YY 0.00275 -0.00639 -0.00153 0.00969 -0.00732 148 4ZZ -0.01016 -0.00178 -0.01161 -0.00434 0.00213 149 4XY -0.00003 0.00380 0.00200 0.00662 -0.00516 150 4XZ -0.00032 0.00137 -0.00570 0.00342 -0.00837 151 4YZ -0.00200 0.00178 -0.00013 -0.00203 0.00085 152 18 H 1S 0.08909 0.00000 0.08651 -0.01276 0.00000 153 2S 0.07465 0.00000 0.07716 -0.00137 0.00000 154 19 H 1S -0.09128 0.00853 -0.07017 -0.03949 -0.00764 155 2S -0.08743 0.01177 -0.06419 -0.04270 0.00696 156 20 H 1S -0.09128 -0.00853 -0.07017 -0.03949 0.00764 157 2S -0.08743 -0.01177 -0.06419 -0.04270 -0.00696 158 21 H 1S -0.06098 0.00000 0.02529 0.01291 0.00000 159 2S -0.06750 0.00000 0.03724 0.02998 0.00000 160 22 O 1S 0.00136 -0.00417 0.00726 -0.02962 0.03475 161 2S -0.00582 0.01120 -0.01656 0.05708 -0.06982 162 2PX 0.04255 0.00964 0.12415 -0.08517 0.13662 163 2PY -0.01438 0.02981 0.01049 -0.16101 0.35818 164 2PZ 0.02591 -0.06358 -0.11087 0.02868 0.07858 165 3S 0.00482 0.01745 -0.02812 0.14763 -0.13340 166 3PX 0.02679 -0.00063 0.07229 -0.05613 0.09821 167 3PY -0.00320 0.02025 0.01666 -0.10751 0.24283 168 3PZ 0.01486 -0.04178 -0.07023 0.02273 0.05419 169 4XX 0.00569 -0.00063 0.00309 -0.00360 0.00276 170 4YY -0.00149 0.00158 0.00034 -0.01249 0.01631 171 4ZZ -0.00610 -0.00073 -0.00230 -0.00014 -0.00154 172 4XY 0.00101 0.00139 0.00543 -0.00059 0.01120 173 4XZ 0.00198 -0.00128 -0.00141 -0.00029 0.00014 174 4YZ -0.00021 -0.00203 -0.00510 -0.00158 0.00350 175 23 O 1S 0.00136 0.00417 0.00726 -0.02962 -0.03475 176 2S -0.00582 -0.01120 -0.01656 0.05708 0.06982 177 2PX 0.04255 -0.00964 0.12415 -0.08517 -0.13662 178 2PY 0.01438 0.02981 -0.01049 0.16101 0.35818 179 2PZ 0.02591 0.06358 -0.11087 0.02868 -0.07858 180 3S 0.00482 -0.01745 -0.02812 0.14763 0.13340 181 3PX 0.02679 0.00063 0.07229 -0.05613 -0.09821 182 3PY 0.00320 0.02025 -0.01666 0.10751 0.24283 183 3PZ 0.01486 0.04178 -0.07023 0.02273 -0.05419 184 4XX 0.00569 0.00063 0.00309 -0.00360 -0.00276 185 4YY -0.00149 -0.00158 0.00034 -0.01249 -0.01631 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 0.00350 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 0.01132 0.00299 -0.00455 -0.01537 0.01321 2 2S -0.02749 0.00193 0.01719 0.02671 -0.02087 3 2PX -0.01601 -0.15853 -0.03349 -0.17155 0.04567 4 2PY 0.01969 -0.01680 -0.18671 -0.02201 0.02333 5 2PZ -0.18675 0.18828 0.00924 -0.10169 -0.03255 6 3S -0.03634 -0.06625 0.00744 0.12672 -0.09897 7 3PX -0.01527 -0.06476 -0.01351 -0.07829 0.01880 8 3PY -0.00276 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 -0.00027 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 H 1S 0.00344 -0.02015 -0.14874 -0.00168 0.00464 17 2S 0.01869 -0.02410 -0.17474 -0.00992 0.00071 18 3 C 1S -0.00003 0.01300 0.00204 0.00604 -0.00587 19 2S 0.00066 -0.03840 -0.00573 -0.01451 0.01267 20 2PX -0.04844 0.18846 -0.02022 0.03987 0.10111 21 2PY 0.00075 -0.02102 0.12053 -0.01141 0.00685 22 2PZ -0.01057 -0.06453 0.00419 -0.06786 0.27538 23 3S -0.00789 0.02528 -0.00081 -0.03939 0.04534 24 3PX -0.02014 0.04770 -0.01493 0.02987 0.06847 25 3PY 0.01562 -0.05740 0.04037 -0.02281 0.01154 26 3PZ -0.00901 -0.00225 0.00520 -0.04667 0.19613 27 4XX 0.00168 0.00004 0.00650 0.00408 -0.00080 28 4YY -0.00012 0.00118 -0.00590 -0.00026 0.00102 29 4ZZ -0.00263 0.00257 0.00208 -0.00277 -0.00054 30 4XY -0.00443 0.01605 0.00411 0.00385 -0.00613 31 4XZ 0.00324 -0.00256 -0.00394 0.00187 0.00034 32 4YZ -0.00052 -0.00585 -0.00214 -0.00554 -0.01080 33 4 H 1S -0.02649 0.11120 0.04353 0.03752 -0.01260 34 2S -0.03085 0.14670 0.05384 0.04682 -0.01652 35 5 C 1S 0.00003 -0.01300 0.00204 -0.00604 -0.00587 36 2S -0.00066 0.03840 -0.00573 0.01451 0.01267 37 2PX 0.04844 -0.18846 -0.02022 -0.03987 0.10111 38 2PY 0.00075 -0.02102 -0.12053 -0.01141 -0.00685 39 2PZ 0.01057 0.06453 0.00419 0.06786 0.27538 40 3S 0.00789 -0.02528 -0.00081 0.03939 0.04534 41 3PX 0.02014 -0.04770 -0.01493 -0.02987 0.06847 42 3PY 0.01562 -0.05740 -0.04037 -0.02281 -0.01154 43 3PZ 0.00901 0.00225 0.00520 0.04667 0.19613 44 4XX -0.00168 -0.00004 0.00650 -0.00408 -0.00080 45 4YY 0.00012 -0.00118 -0.00590 0.00026 0.00102 46 4ZZ 0.00263 -0.00257 0.00208 0.00277 -0.00054 47 4XY -0.00443 0.01605 -0.00411 0.00385 0.00613 48 4XZ -0.00324 0.00256 -0.00394 -0.00187 0.00034 49 4YZ -0.00052 -0.00585 0.00214 -0.00554 0.01080 50 6 H 1S 0.02649 -0.11120 0.04353 -0.03752 -0.01260 51 2S 0.03085 -0.14670 0.05384 -0.04682 -0.01652 52 7 C 1S -0.01132 -0.00299 -0.00455 0.01537 0.01321 53 2S 0.02749 -0.00193 0.01719 -0.02671 -0.02087 54 2PX 0.01601 0.15853 -0.03349 0.17155 0.04567 55 2PY 0.01969 -0.01680 0.18671 -0.02201 -0.02333 56 2PZ 0.18675 -0.18828 0.00924 0.10169 -0.03255 57 3S 0.03634 0.06625 0.00744 -0.12672 -0.09897 58 3PX 0.01527 0.06476 -0.01351 0.07829 0.01880 59 3PY -0.00276 0.02440 0.06756 -0.04450 -0.04977 60 3PZ 0.07653 -0.09532 -0.00917 0.06667 -0.00268 61 4XX -0.00440 0.00326 0.00761 0.00028 0.01086 62 4YY 0.00012 0.00170 -0.01938 0.00027 0.00042 63 4ZZ 0.00374 -0.00560 0.00956 0.00107 -0.00827 64 4XY -0.00026 0.00436 0.00282 0.00534 0.00322 65 4XZ -0.00530 -0.00962 0.00143 -0.00475 0.00436 66 4YZ 0.00509 -0.00567 -0.00085 0.00242 0.00178 67 8 H 1S -0.00344 0.02015 -0.14874 0.00168 0.00464 68 2S -0.01869 0.02410 -0.17474 0.00992 0.00071 69 9 C 1S 0.00714 -0.00560 0.00363 -0.00159 0.01133 70 2S -0.01727 0.01566 -0.01280 0.00522 -0.02928 71 2PX 0.15932 0.15957 0.00461 0.03189 -0.04088 72 2PY -0.00860 0.00784 0.21005 -0.00278 -0.03875 73 2PZ 0.18469 -0.16265 -0.03175 0.06390 0.06879 74 3S -0.04401 0.02795 0.00656 -0.00024 -0.04832 75 3PX 0.07517 0.07395 0.00079 0.00284 -0.01295 76 3PY -0.00839 0.00246 0.10857 0.01629 -0.04056 77 3PZ 0.08102 -0.09698 -0.02637 0.07790 0.01192 78 4XX 0.00559 -0.00717 0.00474 0.00081 0.00337 79 4YY 0.00007 0.00000 -0.01057 -0.00105 -0.00134 80 4ZZ -0.00353 0.00538 0.00736 0.00050 -0.00223 81 4XY 0.01038 0.01012 -0.00095 0.00188 -0.00136 82 4XZ 0.01024 0.01051 0.00058 0.00671 -0.00507 83 4YZ 0.01093 -0.00959 0.00451 0.00411 -0.00068 84 10 H 1S 0.15492 0.04211 0.04329 0.05331 -0.02044 85 2S 0.16245 0.04807 0.04686 0.05345 -0.00005 86 11 H 1S -0.04677 -0.14682 0.03896 -0.01320 0.02830 87 2S -0.02119 -0.14887 0.03327 -0.07066 0.06243 88 12 C 1S -0.00714 0.00560 0.00363 0.00159 0.01133 89 2S 0.01727 -0.01566 -0.01280 -0.00522 -0.02928 90 2PX -0.15932 -0.15957 0.00461 -0.03189 -0.04088 91 2PY -0.00860 0.00784 -0.21005 -0.00278 0.03875 92 2PZ -0.18469 0.16265 -0.03175 -0.06390 0.06879 93 3S 0.04401 -0.02795 0.00656 0.00024 -0.04832 94 3PX -0.07517 -0.07395 0.00079 -0.00284 -0.01295 95 3PY -0.00839 0.00246 -0.10857 0.01629 0.04056 96 3PZ -0.08102 0.09698 -0.02637 -0.07790 0.01192 97 4XX -0.00559 0.00717 0.00474 -0.00081 0.00337 98 4YY -0.00007 0.00000 -0.01057 0.00105 -0.00134 99 4ZZ 0.00353 -0.00538 0.00736 -0.00050 -0.00223 100 4XY 0.01038 0.01012 0.00095 0.00188 0.00136 101 4XZ -0.01024 -0.01051 0.00058 -0.00671 -0.00507 102 4YZ 0.01093 -0.00959 -0.00451 0.00411 0.00068 103 13 H 1S -0.15492 -0.04211 0.04329 -0.05331 -0.02044 104 2S -0.16245 -0.04807 0.04686 -0.05345 -0.00005 105 14 H 1S 0.04677 0.14682 0.03896 0.01320 0.02830 106 2S 0.02119 0.14887 0.03327 0.07066 0.06243 107 15 C 1S 0.00000 0.00000 -0.02365 0.00000 -0.00014 108 2S 0.00000 0.00000 0.06163 0.00000 0.00406 109 2PX 0.00000 0.00000 0.04392 0.00000 -0.06726 110 2PY -0.06985 0.00834 0.00000 -0.01279 0.00000 111 2PZ 0.00000 0.00000 -0.08449 0.00000 -0.13740 112 3S 0.00000 0.00000 0.07191 0.00000 -0.00481 113 3PX 0.00000 0.00000 0.02517 0.00000 -0.00828 114 3PY 0.00151 0.02799 0.00000 -0.03915 0.00000 115 3PZ 0.00000 0.00000 -0.03369 0.00000 -0.00804 116 4XX 0.00000 0.00000 0.00515 0.00000 0.01685 117 4YY 0.00000 0.00000 -0.00616 0.00000 0.00857 118 4ZZ 0.00000 0.00000 -0.00209 0.00000 -0.02624 119 4XY -0.00167 -0.00419 0.00000 -0.01251 0.00000 120 4XZ 0.00000 0.00000 -0.00277 0.00000 0.00475 121 4YZ 0.01518 0.00409 0.00000 -0.02154 0.00000 122 16 C 1S 0.00362 -0.01132 0.00717 -0.00610 -0.01769 123 2S 0.00018 0.02109 -0.01668 0.02001 0.03881 124 2PX 0.09602 0.06632 0.02064 0.08607 0.02106 125 2PY 0.02841 0.03168 0.26834 -0.00733 0.01647 126 2PZ 0.09324 -0.01529 0.00284 0.15165 -0.01682 127 3S -0.05548 0.07290 -0.04028 0.00519 0.08402 128 3PX 0.06256 0.01676 0.01893 0.00178 0.02995 129 3PY 0.05766 0.02502 0.11280 -0.00071 0.01902 130 3PZ 0.02592 0.02635 0.01238 0.04685 0.01754 131 4XX -0.00267 -0.01193 0.00844 0.01529 -0.01324 132 4YY 0.00436 0.00190 -0.01606 -0.00200 0.00277 133 4ZZ -0.00409 0.00797 0.00952 -0.01449 0.00965 134 4XY 0.00150 0.00146 -0.00060 0.00618 0.00201 135 4XZ -0.00244 0.00661 -0.00085 0.01073 -0.00599 136 4YZ 0.00805 -0.00013 -0.00421 0.00701 0.00023 137 17 C 1S -0.00362 0.01132 0.00717 0.00610 -0.01769 138 2S -0.00018 -0.02109 -0.01668 -0.02001 0.03881 139 2PX -0.09602 -0.06632 0.02064 -0.08607 0.02106 140 2PY 0.02841 0.03168 -0.26834 -0.00733 -0.01647 141 2PZ -0.09324 0.01529 0.00284 -0.15165 -0.01682 142 3S 0.05548 -0.07290 -0.04028 -0.00519 0.08402 143 3PX -0.06256 -0.01676 0.01893 -0.00178 0.02995 144 3PY 0.05766 0.02502 -0.11280 -0.00071 -0.01902 145 3PZ -0.02592 -0.02635 0.01238 -0.04685 0.01754 146 4XX 0.00267 0.01193 0.00844 -0.01529 -0.01324 147 4YY -0.00436 -0.00190 -0.01606 0.00200 0.00277 148 4ZZ 0.00409 -0.00797 0.00952 0.01449 0.00965 149 4XY 0.00150 0.00146 0.00060 0.00618 -0.00201 150 4XZ 0.00244 -0.00661 -0.00085 -0.01073 -0.00599 151 4YZ 0.00805 -0.00013 0.00421 0.00701 -0.00023 152 18 H 1S 0.00000 0.00000 0.01913 0.00000 0.09536 153 2S 0.00000 0.00000 0.00799 0.00000 0.12456 154 19 H 1S -0.05878 0.03917 0.06863 -0.11878 0.04770 155 2S -0.06625 0.04617 0.07998 -0.14070 0.04017 156 20 H 1S 0.05878 -0.03917 0.06863 0.11878 0.04770 157 2S 0.06625 -0.04617 0.07998 0.14070 0.04017 158 21 H 1S 0.00000 0.00000 -0.02538 0.00000 -0.13675 159 2S 0.00000 0.00000 -0.04234 0.00000 -0.18967 160 22 O 1S 0.01460 -0.00024 0.01968 0.00494 0.00539 161 2S -0.02446 0.00024 -0.03615 -0.01250 -0.01105 162 2PX -0.06723 0.06200 0.08237 0.17166 0.08923 163 2PY 0.18740 0.11056 0.12507 -0.08898 -0.01448 164 2PZ -0.15842 -0.07137 -0.00805 0.30829 0.24468 165 3S -0.08189 0.02783 -0.10087 -0.02423 -0.02387 166 3PX -0.05700 0.04664 0.05970 0.14067 0.06325 167 3PY 0.12179 0.08133 0.08703 -0.06952 -0.01032 168 3PZ -0.10734 -0.04599 -0.00937 0.22751 0.18373 169 4XX -0.00264 -0.00224 0.00403 0.00065 0.00684 170 4YY 0.01056 0.00414 0.00779 -0.00549 -0.00082 171 4ZZ 0.00294 -0.00243 0.00105 0.00541 -0.00226 172 4XY 0.00020 0.00469 -0.00161 0.00505 0.00151 173 4XZ -0.00352 -0.00013 0.00052 0.00187 0.00372 174 4YZ -0.00564 -0.00248 0.00298 0.01064 0.00814 175 23 O 1S -0.01460 0.00024 0.01968 -0.00494 0.00539 176 2S 0.02446 -0.00024 -0.03615 0.01250 -0.01105 177 2PX 0.06723 -0.06200 0.08237 -0.17166 0.08923 178 2PY 0.18740 0.11056 -0.12507 -0.08898 0.01448 179 2PZ 0.15842 0.07137 -0.00805 -0.30829 0.24468 180 3S 0.08189 -0.02783 -0.10087 0.02423 -0.02387 181 3PX 0.05700 -0.04664 0.05970 -0.14067 0.06325 182 3PY 0.12179 0.08133 -0.08703 -0.06952 0.01032 183 3PZ 0.10734 0.04599 -0.00937 -0.22751 0.18373 184 4XX 0.00264 0.00224 0.00403 -0.00065 0.00684 185 4YY -0.01056 -0.00414 0.00779 0.00549 -0.00082 186 4ZZ -0.00294 0.00243 0.00105 -0.00541 -0.00226 187 4XY 0.00020 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 -- -0.23773 0.01200 0.08131 0.10153 0.10908 1 1 C 1S 0.01324 0.00029 -0.03487 -0.00240 0.01709 2 2S -0.01891 -0.00380 0.05887 0.00152 -0.02783 3 2PX 0.09116 0.00237 0.01840 0.02678 -0.00612 4 2PY 0.02478 -0.00014 0.08590 0.00017 -0.11038 5 2PZ 0.07909 -0.01526 -0.00389 -0.01282 0.01619 6 3S -0.12420 0.04181 0.45154 0.03250 -0.28066 7 3PX 0.03384 0.04679 0.03317 0.02747 0.06032 8 3PY 0.06334 -0.02107 0.22845 0.04478 -0.35735 9 3PZ 0.06407 0.08294 -0.01579 0.03978 -0.01124 10 4XX -0.00645 0.01976 -0.00090 -0.00867 -0.01022 11 4YY 0.00086 -0.00057 -0.01174 0.00127 0.01466 12 4ZZ 0.00844 -0.01896 0.00700 0.00612 -0.00215 13 4XY -0.00174 -0.00117 -0.00195 -0.00600 -0.00486 14 4XZ -0.00877 0.01410 0.00296 0.01164 0.00209 15 4YZ -0.00104 -0.00090 0.00306 0.00131 0.00587 16 2 H 1S 0.00616 -0.00245 -0.03960 0.00707 0.05093 17 2S 0.00252 0.00132 -0.57850 -0.02804 0.62074 18 3 C 1S -0.00441 -0.00112 -0.01246 0.02553 0.04713 19 2S 0.00597 0.00584 0.04216 -0.05780 -0.06530 20 2PX -0.13710 0.17606 0.06435 0.02110 -0.10043 21 2PY 0.00820 0.00398 0.02998 -0.02910 -0.10721 22 2PZ -0.20975 0.35684 -0.01253 -0.02464 0.07923 23 3S 0.06082 -0.01557 0.12311 -0.23761 -0.78792 24 3PX -0.11355 0.26301 0.13596 -0.00711 -0.23905 25 3PY 0.01588 0.00599 0.01952 -0.11938 -0.28985 26 3PZ -0.15277 0.48935 -0.04287 -0.01218 0.14003 27 4XX -0.00327 0.00060 0.00353 0.00512 0.00974 28 4YY 0.00056 0.00051 0.00242 -0.00514 -0.00097 29 4ZZ 0.00260 -0.00103 -0.00117 0.00437 -0.00147 30 4XY 0.00483 0.01003 -0.00789 0.00054 0.01340 31 4XZ -0.00164 0.00052 0.00039 -0.00134 -0.00374 32 4YZ 0.01069 0.02045 0.00394 0.00027 -0.00741 33 4 H 1S -0.01111 -0.00018 -0.01238 0.01981 0.06877 34 2S -0.01441 -0.01042 -0.30521 0.20692 0.97038 35 5 C 1S -0.00441 0.00112 -0.01246 0.02553 0.04713 36 2S 0.00597 -0.00584 0.04216 -0.05780 -0.06530 37 2PX -0.13710 -0.17606 0.06435 0.02110 -0.10043 38 2PY -0.00820 0.00398 -0.02998 0.02910 0.10721 39 2PZ -0.20975 -0.35684 -0.01253 -0.02464 0.07923 40 3S 0.06082 0.01557 0.12311 -0.23761 -0.78792 41 3PX -0.11355 -0.26301 0.13596 -0.00711 -0.23905 42 3PY -0.01588 0.00599 -0.01952 0.11938 0.28985 43 3PZ -0.15277 -0.48935 -0.04287 -0.01218 0.14003 44 4XX -0.00327 -0.00060 0.00353 0.00512 0.00974 45 4YY 0.00056 -0.00051 0.00242 -0.00514 -0.00097 46 4ZZ 0.00260 0.00103 -0.00117 0.00437 -0.00147 47 4XY -0.00483 0.01003 0.00789 -0.00054 -0.01340 48 4XZ -0.00164 -0.00052 0.00039 -0.00134 -0.00374 49 4YZ -0.01069 0.02045 -0.00394 -0.00027 0.00741 50 6 H 1S -0.01111 0.00018 -0.01238 0.01981 0.06877 51 2S -0.01441 0.01042 -0.30521 0.20692 0.97038 52 7 C 1S 0.01324 -0.00029 -0.03487 -0.00240 0.01709 53 2S -0.01891 0.00380 0.05887 0.00152 -0.02783 54 2PX 0.09116 -0.00237 0.01840 0.02678 -0.00612 55 2PY -0.02478 -0.00014 -0.08590 -0.00017 0.11038 56 2PZ 0.07909 0.01526 -0.00389 -0.01282 0.01619 57 3S -0.12420 -0.04181 0.45154 0.03250 -0.28066 58 3PX 0.03384 -0.04679 0.03317 0.02747 0.06032 59 3PY -0.06334 -0.02107 -0.22845 -0.04478 0.35735 60 3PZ 0.06407 -0.08294 -0.01579 0.03978 -0.01124 61 4XX -0.00645 -0.01976 -0.00090 -0.00867 -0.01022 62 4YY 0.00086 0.00057 -0.01174 0.00127 0.01466 63 4ZZ 0.00844 0.01896 0.00700 0.00612 -0.00215 64 4XY 0.00174 -0.00117 0.00195 0.00600 0.00486 65 4XZ -0.00877 -0.01410 0.00296 0.01164 0.00209 66 4YZ 0.00104 -0.00090 -0.00306 -0.00131 -0.00587 67 8 H 1S 0.00616 0.00245 -0.03960 0.00707 0.05093 68 2S 0.00252 -0.00132 -0.57850 -0.02804 0.62074 69 9 C 1S -0.01636 0.02886 -0.05288 0.01032 -0.01651 70 2S 0.03226 -0.04489 0.08254 -0.00420 0.02559 71 2PX 0.01457 -0.02443 -0.00511 0.17049 -0.02300 72 2PY 0.00157 -0.04450 0.05238 -0.02662 0.02308 73 2PZ -0.07776 0.08584 0.07683 -0.06246 0.06825 74 3S 0.08322 -0.30931 0.68867 -0.24894 0.32095 75 3PX 0.00087 -0.01521 0.03221 0.41451 -0.04656 76 3PY 0.00915 -0.07700 0.17002 -0.08785 0.18034 77 3PZ -0.06249 0.09054 0.20219 -0.08738 0.18911 78 4XX -0.00357 0.00598 -0.00979 0.00290 -0.00835 79 4YY 0.00213 0.00024 0.00276 0.00172 0.00361 80 4ZZ -0.00100 0.00011 -0.00307 -0.00293 0.00481 81 4XY 0.00051 -0.00127 -0.00277 -0.00872 -0.00405 82 4XZ 0.00028 -0.00524 -0.00636 -0.01244 -0.00483 83 4YZ -0.00061 0.00409 -0.00816 0.00007 0.00473 84 10 H 1S -0.01020 -0.00603 -0.04288 -0.04479 -0.02300 85 2S -0.03186 0.09629 -0.58014 -0.34938 -0.25409 86 11 H 1S -0.01951 0.03856 -0.00694 0.05797 0.00138 87 2S -0.02380 0.14108 -0.40794 0.72077 -0.26310 88 12 C 1S -0.01636 -0.02886 -0.05288 0.01032 -0.01651 89 2S 0.03226 0.04489 0.08254 -0.00420 0.02559 90 2PX 0.01457 0.02443 -0.00511 0.17049 -0.02300 91 2PY -0.00157 -0.04450 -0.05238 0.02662 -0.02308 92 2PZ -0.07776 -0.08584 0.07683 -0.06246 0.06825 93 3S 0.08322 0.30931 0.68867 -0.24894 0.32095 94 3PX 0.00087 0.01521 0.03221 0.41451 -0.04656 95 3PY -0.00915 -0.07700 -0.17002 0.08785 -0.18034 96 3PZ -0.06249 -0.09054 0.20219 -0.08738 0.18911 97 4XX -0.00357 -0.00598 -0.00979 0.00290 -0.00835 98 4YY 0.00213 -0.00024 0.00276 0.00172 0.00361 99 4ZZ -0.00100 -0.00011 -0.00307 -0.00293 0.00481 100 4XY -0.00051 -0.00127 0.00277 0.00872 0.00405 101 4XZ 0.00028 0.00524 -0.00636 -0.01244 -0.00483 102 4YZ 0.00061 0.00409 0.00816 -0.00007 -0.00473 103 13 H 1S -0.01020 0.00603 -0.04288 -0.04479 -0.02300 104 2S -0.03186 -0.09629 -0.58014 -0.34938 -0.25409 105 14 H 1S -0.01951 -0.03856 -0.00694 0.05797 0.00138 106 2S -0.02380 -0.14108 -0.40794 0.72077 -0.26310 107 15 C 1S 0.00269 0.00000 -0.03574 0.04820 -0.04231 108 2S -0.00783 0.00000 0.07473 -0.05814 0.08812 109 2PX -0.09442 0.00000 -0.05628 0.00751 -0.04009 110 2PY 0.00000 0.06183 0.00000 0.00000 0.00000 111 2PZ -0.08765 0.00000 0.11704 -0.17656 0.10504 112 3S -0.00754 0.00000 0.44985 -0.76726 0.58163 113 3PX -0.01665 0.00000 -0.20866 -0.00142 -0.17834 114 3PY 0.00000 0.10606 0.00000 0.00000 0.00000 115 3PZ 0.03052 0.00000 0.30861 -0.37742 0.27563 116 4XX 0.02148 0.00000 -0.01009 0.00427 -0.00151 117 4YY 0.00376 0.00000 -0.00052 -0.00175 -0.00460 118 4ZZ -0.02584 0.00000 -0.00210 0.00629 -0.00125 119 4XY 0.00000 -0.00501 0.00000 0.00000 0.00000 120 4XZ 0.00394 0.00000 -0.00716 0.00073 -0.00644 121 4YZ 0.00000 -0.00041 0.00000 0.00000 0.00000 122 16 C 1S 0.01157 -0.03304 -0.03215 -0.01446 0.00792 123 2S -0.02861 0.06080 0.06470 0.01413 -0.01563 124 2PX -0.09463 0.04065 0.01858 0.09800 0.03054 125 2PY -0.04384 0.06530 0.03154 0.02496 -0.00154 126 2PZ -0.07110 0.05309 -0.10093 -0.13336 -0.06468 127 3S -0.05026 0.29568 0.37803 0.30049 -0.01981 128 3PX 0.01460 -0.00440 0.07185 0.20851 0.05089 129 3PY -0.04358 0.10247 0.06939 0.08481 0.04359 130 3PZ -0.01735 0.01965 -0.27112 -0.31880 -0.10652 131 4XX -0.00827 -0.00706 0.00026 0.00913 0.00797 132 4YY -0.00059 0.00153 0.00183 -0.00234 -0.00179 133 4ZZ 0.01014 -0.00117 -0.01010 -0.01170 -0.00593 134 4XY -0.00010 0.00225 0.00452 -0.00440 -0.01138 135 4XZ -0.01272 0.00609 -0.00147 -0.00894 -0.00198 136 4YZ 0.00341 0.00173 0.00914 0.01100 0.00275 137 17 C 1S 0.01157 0.03304 -0.03215 -0.01446 0.00792 138 2S -0.02861 -0.06080 0.06470 0.01413 -0.01563 139 2PX -0.09463 -0.04065 0.01858 0.09800 0.03054 140 2PY 0.04384 0.06530 -0.03154 -0.02496 0.00154 141 2PZ -0.07110 -0.05309 -0.10093 -0.13336 -0.06468 142 3S -0.05026 -0.29568 0.37803 0.30049 -0.01981 143 3PX 0.01460 0.00440 0.07185 0.20851 0.05089 144 3PY 0.04358 0.10247 -0.06939 -0.08481 -0.04359 145 3PZ -0.01735 -0.01965 -0.27112 -0.31880 -0.10652 146 4XX -0.00827 0.00706 0.00026 0.00913 0.00797 147 4YY -0.00059 -0.00153 0.00183 -0.00234 -0.00179 148 4ZZ 0.01014 0.00117 -0.01010 -0.01170 -0.00593 149 4XY 0.00010 0.00225 -0.00452 0.00440 0.01138 150 4XZ -0.01272 -0.00609 -0.00147 -0.00894 -0.00198 151 4YZ -0.00341 0.00173 -0.00914 -0.01100 -0.00275 152 18 H 1S 0.11454 0.00000 -0.02888 0.03127 -0.00885 153 2S 0.15832 0.00000 -0.35374 0.22498 -0.35862 154 19 H 1S 0.03971 -0.00784 -0.04064 -0.04671 -0.01027 155 2S 0.08248 -0.14850 -0.61334 -0.59589 -0.13597 156 20 H 1S 0.03971 0.00784 -0.04064 -0.04671 -0.01027 157 2S 0.08248 0.14850 -0.61334 -0.59589 -0.13597 158 21 H 1S -0.12368 0.00000 -0.01176 0.03163 -0.01420 159 2S -0.20104 0.00000 -0.48934 0.80307 -0.55241 160 22 O 1S -0.00196 -0.01754 -0.01150 -0.01831 -0.01266 161 2S -0.00292 0.02684 0.02684 0.02076 0.03465 162 2PX 0.16102 0.04937 0.01896 0.09539 0.07263 163 2PY -0.02370 0.01019 0.01644 0.04933 0.02439 164 2PZ 0.24349 0.01779 0.01445 0.00422 -0.02068 165 3S 0.04945 0.18347 0.12818 0.24147 0.10804 166 3PX 0.12934 0.05806 0.04004 0.12400 0.09965 167 3PY -0.01027 0.02609 0.07949 0.08744 0.04971 168 3PZ 0.18121 0.01442 0.00696 0.04562 -0.04316 169 4XX 0.00250 -0.00910 0.00311 -0.00968 -0.00152 170 4YY -0.00447 -0.00361 0.00263 -0.00339 0.00501 171 4ZZ -0.00445 -0.00442 -0.00268 -0.00925 -0.00063 172 4XY 0.00549 0.00285 -0.00086 -0.00226 -0.00094 173 4XZ 0.00255 0.00085 -0.00973 0.00141 -0.00569 174 4YZ 0.00685 0.00020 0.00065 -0.00468 0.00231 175 23 O 1S -0.00196 0.01754 -0.01150 -0.01831 -0.01266 176 2S -0.00292 -0.02684 0.02684 0.02076 0.03465 177 2PX 0.16102 -0.04937 0.01896 0.09539 0.07263 178 2PY 0.02370 0.01019 -0.01644 -0.04933 -0.02439 179 2PZ 0.24349 -0.01779 0.01445 0.00422 -0.02068 180 3S 0.04945 -0.18347 0.12818 0.24147 0.10804 181 3PX 0.12934 -0.05806 0.04004 0.12400 0.09965 182 3PY 0.01027 0.02609 -0.07949 -0.08744 -0.04971 183 3PZ 0.18121 -0.01442 0.00696 0.04562 -0.04316 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 -0.00065 0.00468 -0.00231 46 47 48 49 50 V V V V V Eigenvalues -- 0.13088 0.13592 0.14062 0.14499 0.15470 1 1 C 1S -0.00129 0.04068 0.03732 0.03298 -0.07154 2 2S -0.02318 -0.04158 -0.03360 -0.03698 0.07940 3 2PX 0.00641 0.02210 0.08396 0.00324 -0.02277 4 2PY 0.07735 0.00916 0.01359 -0.22467 0.03292 5 2PZ 0.02990 -0.05842 -0.01106 0.01569 0.01255 6 3S 0.28756 -0.69611 -0.66521 -0.75277 1.16989 7 3PX -0.14871 0.14770 0.26779 -0.02183 -0.00086 8 3PY 0.11896 0.07033 0.08305 -0.76006 0.12625 9 3PZ 0.04339 -0.02629 -0.11830 0.04231 0.04526 10 4XX 0.00876 -0.00456 -0.00431 0.00350 -0.00919 11 4YY -0.00756 0.00163 0.00262 0.00292 0.00056 12 4ZZ -0.00185 0.01023 0.00940 -0.00023 -0.00548 13 4XY -0.00833 0.00568 0.00976 0.00104 -0.00036 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 H 1S -0.03601 0.00978 0.01443 0.02398 -0.00148 17 2S -0.33184 0.19882 0.16846 1.17780 -0.58396 18 3 C 1S -0.03609 -0.00563 0.00092 0.01808 0.02669 19 2S 0.07192 -0.02072 -0.04161 -0.02660 -0.01574 20 2PX -0.04343 0.02991 0.11748 -0.09364 -0.03644 21 2PY 0.05936 0.01095 0.00403 -0.05034 -0.06720 22 2PZ -0.08251 -0.02328 0.02642 -0.00313 0.02915 23 3S 0.44198 0.21504 0.13899 -0.53526 -0.59987 24 3PX 0.09318 0.04785 0.13207 -0.31431 -0.03560 25 3PY 0.10613 0.08235 0.04053 0.13500 -0.28625 26 3PZ -0.20166 0.03179 -0.03833 0.06875 0.03198 27 4XX -0.00500 0.00157 -0.00056 -0.00022 0.00912 28 4YY 0.00133 -0.00222 -0.00465 -0.00738 0.00082 29 4ZZ 0.00149 -0.00482 -0.00187 0.00281 -0.00353 30 4XY -0.00326 -0.00133 -0.00780 -0.00201 -0.00096 31 4XZ -0.00217 0.00975 0.00836 -0.00027 -0.00391 32 4YZ -0.00350 0.00279 0.00012 -0.00121 0.00116 33 4 H 1S -0.02062 -0.02591 -0.03525 -0.00289 0.02658 34 2S -0.45448 -0.19993 -0.28750 0.47043 0.51423 35 5 C 1S 0.03609 -0.00563 0.00092 -0.01808 0.02669 36 2S -0.07192 -0.02072 -0.04161 0.02660 -0.01574 37 2PX 0.04343 0.02991 0.11748 0.09364 -0.03644 38 2PY 0.05936 -0.01095 -0.00403 -0.05034 0.06720 39 2PZ 0.08251 -0.02328 0.02642 0.00313 0.02915 40 3S -0.44198 0.21504 0.13899 0.53526 -0.59987 41 3PX -0.09318 0.04785 0.13207 0.31431 -0.03560 42 3PY 0.10613 -0.08235 -0.04053 0.13500 0.28625 43 3PZ 0.20166 0.03179 -0.03833 -0.06875 0.03198 44 4XX 0.00500 0.00157 -0.00056 0.00022 0.00912 45 4YY -0.00133 -0.00222 -0.00465 0.00738 0.00082 46 4ZZ -0.00149 -0.00482 -0.00187 -0.00281 -0.00353 47 4XY -0.00326 0.00133 0.00780 -0.00201 0.00096 48 4XZ 0.00217 0.00975 0.00836 0.00027 -0.00391 49 4YZ -0.00350 -0.00279 -0.00012 -0.00121 -0.00116 50 6 H 1S 0.02062 -0.02591 -0.03525 0.00289 0.02658 51 2S 0.45448 -0.19993 -0.28750 -0.47043 0.51423 52 7 C 1S 0.00129 0.04068 0.03732 -0.03298 -0.07154 53 2S 0.02318 -0.04158 -0.03360 0.03698 0.07940 54 2PX -0.00641 0.02210 0.08396 -0.00324 -0.02277 55 2PY 0.07735 -0.00916 -0.01359 -0.22467 -0.03292 56 2PZ -0.02990 -0.05842 -0.01106 -0.01569 0.01255 57 3S -0.28756 -0.69611 -0.66521 0.75277 1.16989 58 3PX 0.14871 0.14770 0.26779 0.02183 -0.00086 59 3PY 0.11896 -0.07033 -0.08305 -0.76006 -0.12625 60 3PZ -0.04339 -0.02629 -0.11830 -0.04231 0.04526 61 4XX -0.00876 -0.00456 -0.00431 -0.00350 -0.00919 62 4YY 0.00756 0.00163 0.00262 -0.00292 0.00056 63 4ZZ 0.00185 0.01023 0.00940 0.00023 -0.00548 64 4XY -0.00833 -0.00568 -0.00976 0.00104 0.00036 65 4XZ 0.00439 -0.00234 0.00630 0.00198 -0.00328 66 4YZ -0.00153 -0.00026 -0.00301 -0.00054 -0.00330 67 8 H 1S 0.03601 0.00978 0.01443 -0.02398 -0.00148 68 2S 0.33184 0.19882 0.16846 -1.17780 -0.58396 69 9 C 1S 0.00885 0.00643 -0.04234 0.03941 0.01218 70 2S -0.00612 -0.00489 0.03835 -0.01519 -0.00722 71 2PX 0.03860 -0.16844 0.03462 0.00846 -0.07291 72 2PY 0.02084 -0.03015 0.06086 -0.07646 0.00530 73 2PZ -0.01116 -0.15275 0.02173 -0.07418 0.06112 74 3S -0.15471 -0.21751 0.76986 -0.87562 -0.20993 75 3PX 0.19435 -0.45150 0.07738 0.03474 -0.27624 76 3PY -0.00429 -0.06215 0.23584 0.10003 -0.10327 77 3PZ -0.00055 -0.42769 -0.04255 -0.18822 0.24394 78 4XX 0.00096 0.00721 -0.00138 0.00464 -0.00325 79 4YY 0.00378 0.00386 0.00005 -0.00124 -0.00334 80 4ZZ -0.00290 -0.00839 -0.00788 0.00758 0.00891 81 4XY 0.00110 0.00715 0.00322 0.00045 0.00657 82 4XZ 0.00264 0.00180 -0.00446 0.00152 0.00581 83 4YZ -0.00209 0.00778 0.00228 -0.00015 -0.00753 84 10 H 1S 0.00844 0.04417 -0.01966 0.01281 0.02551 85 2S -0.08496 0.92928 -0.49083 0.42752 0.25058 86 11 H 1S -0.00511 -0.00639 0.00765 0.00714 -0.04548 87 2S 0.17785 -0.19430 -0.23782 0.43540 -0.39737 88 12 C 1S -0.00885 0.00643 -0.04234 -0.03941 0.01218 89 2S 0.00612 -0.00489 0.03835 0.01519 -0.00722 90 2PX -0.03860 -0.16844 0.03462 -0.00846 -0.07291 91 2PY 0.02084 0.03015 -0.06086 -0.07646 -0.00530 92 2PZ 0.01116 -0.15275 0.02173 0.07418 0.06112 93 3S 0.15471 -0.21751 0.76986 0.87562 -0.20993 94 3PX -0.19435 -0.45150 0.07738 -0.03474 -0.27624 95 3PY -0.00429 0.06215 -0.23584 0.10003 0.10327 96 3PZ 0.00055 -0.42769 -0.04255 0.18821 0.24394 97 4XX -0.00096 0.00721 -0.00138 -0.00464 -0.00325 98 4YY -0.00378 0.00386 0.00005 0.00124 -0.00334 99 4ZZ 0.00290 -0.00839 -0.00788 -0.00758 0.00891 100 4XY 0.00111 -0.00715 -0.00322 0.00045 -0.00657 101 4XZ -0.00264 0.00180 -0.00446 -0.00152 0.00581 102 4YZ -0.00209 -0.00778 -0.00228 -0.00015 0.00753 103 13 H 1S -0.00844 0.04417 -0.01966 -0.01281 0.02551 104 2S 0.08496 0.92928 -0.49083 -0.42752 0.25058 105 14 H 1S 0.00511 -0.00639 0.00765 -0.00714 -0.04548 106 2S -0.17785 -0.19430 -0.23782 -0.43540 -0.39737 107 15 C 1S 0.00000 -0.02004 0.02580 0.00000 0.07663 108 2S 0.00000 0.02816 -0.03384 0.00000 -0.11928 109 2PX 0.00000 0.03023 0.13590 0.00000 0.25214 110 2PY 0.37271 0.00000 0.00000 0.11625 0.00000 111 2PZ 0.00000 0.03242 0.07156 0.00000 0.08876 112 3S 0.00000 0.27047 -0.40194 0.00000 -1.21038 113 3PX 0.00000 0.18456 0.37407 0.00000 0.63704 114 3PY 0.93422 0.00000 0.00000 0.39647 0.00000 115 3PZ 0.00000 0.14007 0.13122 0.00000 0.17728 116 4XX 0.00000 0.00556 0.01466 0.00000 0.00786 117 4YY 0.00000 -0.01132 -0.01197 0.00000 0.00357 118 4ZZ 0.00000 -0.00059 0.00601 0.00000 0.00319 119 4XY -0.02387 0.00000 0.00000 -0.00496 0.00000 120 4XZ 0.00000 0.00233 -0.00331 0.00000 0.00024 121 4YZ 0.01532 0.00000 0.00000 0.00562 0.00000 122 16 C 1S -0.00741 -0.01200 0.03339 0.00517 0.02141 123 2S 0.03976 -0.01362 -0.06842 0.01686 -0.03883 124 2PX -0.17923 0.10273 0.22177 -0.04570 -0.01583 125 2PY 0.17195 0.03171 -0.05830 -0.04251 -0.00186 126 2PZ 0.05435 -0.16840 0.08908 0.07912 -0.08709 127 3S -0.12206 0.47709 -0.39058 -0.34006 -0.23515 128 3PX -0.30322 0.37304 0.51805 -0.11181 -0.13553 129 3PY 0.33975 0.14153 -0.14204 0.12735 -0.09979 130 3PZ -0.06759 -0.33575 0.29346 0.21647 -0.18512 131 4XX -0.00891 0.00488 0.01176 0.00467 0.00602 132 4YY 0.01448 -0.00607 -0.00510 -0.00331 -0.00804 133 4ZZ -0.00610 -0.00516 -0.00363 0.00173 0.00600 134 4XY -0.00657 -0.00760 -0.01574 -0.00408 0.00253 135 4XZ 0.00400 -0.00834 -0.01894 0.00301 0.00340 136 4YZ 0.00249 0.00366 -0.00626 0.00023 0.00592 137 17 C 1S 0.00741 -0.01200 0.03339 -0.00517 0.02141 138 2S -0.03976 -0.01362 -0.06842 -0.01686 -0.03883 139 2PX 0.17923 0.10273 0.22177 0.04570 -0.01583 140 2PY 0.17195 -0.03170 0.05830 -0.04251 0.00186 141 2PZ -0.05435 -0.16840 0.08908 -0.07912 -0.08709 142 3S 0.12206 0.47709 -0.39058 0.34006 -0.23515 143 3PX 0.30322 0.37304 0.51805 0.11181 -0.13553 144 3PY 0.33975 -0.14153 0.14204 0.12735 0.09979 145 3PZ 0.06759 -0.33575 0.29346 -0.21647 -0.18512 146 4XX 0.00891 0.00488 0.01176 -0.00467 0.00602 147 4YY -0.01448 -0.00607 -0.00510 0.00331 -0.00804 148 4ZZ 0.00610 -0.00516 -0.00363 -0.00173 0.00600 149 4XY -0.00657 0.00760 0.01574 -0.00408 -0.00253 150 4XZ -0.00400 -0.00834 -0.01894 -0.00301 0.00340 151 4YZ 0.00249 -0.00366 0.00626 0.00023 -0.00592 152 18 H 1S 0.00000 0.03464 0.05753 0.00000 0.05317 153 2S 0.00000 0.14086 0.75109 0.00000 1.47477 154 19 H 1S -0.04084 -0.03742 0.01000 -0.00619 0.00695 155 2S -0.25106 -0.70581 0.60774 0.31962 -0.08999 156 20 H 1S 0.04084 -0.03742 0.01000 0.00619 0.00695 157 2S 0.25106 -0.70581 0.60774 -0.31962 -0.08999 158 21 H 1S 0.00000 -0.00707 0.02566 0.00000 0.01117 159 2S 0.00000 -0.32102 -0.03279 0.00000 0.17283 160 22 O 1S -0.07264 -0.01768 -0.03567 -0.02780 -0.01371 161 2S 0.10749 0.03151 0.05638 0.04521 0.01735 162 2PX -0.02204 0.08745 0.11381 -0.01760 0.00340 163 2PY 0.07915 0.00833 0.03261 0.01660 0.01491 164 2PZ 0.07903 -0.07028 -0.12716 0.05645 0.01792 165 3S 0.84198 0.19245 0.39984 0.33437 0.15427 166 3PX -0.07077 0.14601 0.16386 -0.03198 -0.05338 167 3PY 0.19681 0.04458 0.06065 0.08357 0.03566 168 3PZ 0.12819 -0.09930 -0.21996 0.09238 0.01437 169 4XX -0.03527 -0.00429 -0.01326 -0.00661 -0.01095 170 4YY -0.01253 -0.00068 -0.00564 -0.00447 -0.00648 171 4ZZ -0.02582 -0.00476 -0.01561 -0.00992 -0.00165 172 4XY 0.00462 0.00009 0.00696 -0.00234 0.00562 173 4XZ 0.01079 -0.00155 0.00485 0.00025 0.00453 174 4YZ 0.00149 0.00121 0.00472 0.00425 0.00156 175 23 O 1S 0.07264 -0.01768 -0.03567 0.02780 -0.01371 176 2S -0.10749 0.03151 0.05638 -0.04521 0.01735 177 2PX 0.02204 0.08745 0.11381 0.01760 0.00340 178 2PY 0.07915 -0.00833 -0.03261 0.01660 -0.01491 179 2PZ -0.07903 -0.07028 -0.12716 -0.05645 0.01792 180 3S -0.84198 0.19245 0.39984 -0.33437 0.15427 181 3PX 0.07077 0.14601 0.16386 0.03198 -0.05338 182 3PY 0.19681 -0.04458 -0.06065 0.08357 -0.03566 183 3PZ -0.12819 -0.09930 -0.21996 -0.09238 0.01437 184 4XX 0.03527 -0.00429 -0.01326 0.00661 -0.01095 185 4YY 0.01253 -0.00068 -0.00564 0.00447 -0.00648 186 4ZZ 0.02582 -0.00475 -0.01561 0.00992 -0.00165 187 4XY 0.00462 -0.00009 -0.00696 -0.00234 -0.00562 188 4XZ -0.01079 -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 0.05806 -0.01605 -0.01389 0.05306 2 2S 0.05636 -0.06593 0.03066 0.00160 -0.09870 3 2PX 0.08114 -0.05052 0.08050 0.11496 0.00783 4 2PY -0.01716 -0.02187 0.02430 -0.07849 -0.11588 5 2PZ -0.05167 -0.09712 0.00041 0.24680 -0.00200 6 3S -0.09062 -0.97447 0.17417 0.28047 -0.64891 7 3PX 0.17522 -0.18906 0.14394 0.34831 -0.03885 8 3PY 0.19715 -0.18797 0.20132 -0.46344 -0.71105 9 3PZ -0.28810 -0.33936 0.28009 0.90977 0.05737 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 -0.00490 0.00975 0.00940 0.00236 16 2 H 1S 0.01355 -0.00705 -0.00661 0.01248 0.05380 17 2S -0.11963 0.50181 -0.26862 0.39253 1.07637 18 3 C 1S 0.06953 -0.02198 0.04209 -0.00443 -0.04019 19 2S -0.11204 0.06160 -0.07065 0.03045 0.09627 20 2PX -0.04986 -0.06189 -0.05764 0.03682 0.06608 21 2PY -0.06487 0.02869 -0.04977 0.03872 0.02155 22 2PZ 0.05658 0.00278 -0.06507 -0.06590 -0.02785 23 3S -0.87598 0.28523 -0.40466 0.09303 0.25633 24 3PX -0.46620 -0.10790 -0.31211 0.14021 0.47293 25 3PY -0.31768 0.17455 -0.22675 0.12013 0.37563 26 3PZ 0.26533 0.08555 0.04621 -0.23577 -0.21461 27 4XX 0.00194 -0.00521 0.00558 -0.00092 0.00324 28 4YY 0.01051 0.00707 0.00580 -0.00001 -0.00974 29 4ZZ 0.00212 0.00152 0.00024 0.00595 0.00159 30 4XY -0.00383 0.00516 -0.00447 0.00662 0.00551 31 4XZ -0.00400 -0.00049 -0.00154 -0.00977 0.00030 32 4YZ 0.00278 -0.00741 -0.00140 0.01307 -0.00280 33 4 H 1S 0.04307 0.01239 0.03500 0.00996 -0.01040 34 2S 1.08979 -0.07887 0.63202 -0.35205 -0.81315 35 5 C 1S -0.06953 -0.02198 -0.04209 -0.00443 0.04019 36 2S 0.11204 0.06160 0.07065 0.03045 -0.09627 37 2PX 0.04986 -0.06189 0.05764 0.03682 -0.06608 38 2PY -0.06487 -0.02869 -0.04977 -0.03872 0.02155 39 2PZ -0.05658 0.00278 0.06507 -0.06590 0.02785 40 3S 0.87598 0.28523 0.40466 0.09303 -0.25633 41 3PX 0.46620 -0.10790 0.31211 0.14021 -0.47293 42 3PY -0.31768 -0.17455 -0.22675 -0.12013 0.37563 43 3PZ -0.26533 0.08555 -0.04621 -0.23577 0.21461 44 4XX -0.00194 -0.00521 -0.00558 -0.00092 -0.00324 45 4YY -0.01051 0.00707 -0.00580 -0.00001 0.00974 46 4ZZ -0.00212 0.00152 -0.00024 0.00595 -0.00159 47 4XY -0.00383 -0.00516 -0.00447 -0.00662 0.00551 48 4XZ 0.00400 -0.00049 0.00154 -0.00977 -0.00030 49 4YZ 0.00278 0.00741 -0.00140 -0.01307 -0.00280 50 6 H 1S -0.04307 0.01239 -0.03500 0.00996 0.01040 51 2S -1.08979 -0.07887 -0.63202 -0.35205 0.81315 52 7 C 1S 0.01122 0.05806 0.01605 -0.01389 -0.05306 53 2S -0.05636 -0.06593 -0.03066 0.00160 0.09870 54 2PX -0.08114 -0.05052 -0.08050 0.11496 -0.00783 55 2PY -0.01716 0.02187 0.02430 0.07849 -0.11588 56 2PZ 0.05167 -0.09712 -0.00041 0.24680 0.00200 57 3S 0.09062 -0.97447 -0.17417 0.28047 0.64891 58 3PX -0.17522 -0.18906 -0.14394 0.34831 0.03885 59 3PY 0.19715 0.18797 0.20132 0.46344 -0.71105 60 3PZ 0.28810 -0.33936 -0.28009 0.90977 -0.05737 61 4XX 0.00504 0.00787 0.00951 0.00446 -0.00100 62 4YY -0.00571 -0.00292 -0.00107 0.00045 0.00098 63 4ZZ -0.00015 0.00414 -0.00581 -0.00912 -0.00683 64 4XY 0.00199 0.00782 0.00769 -0.00477 -0.00274 65 4XZ -0.00643 -0.00181 -0.00638 0.00619 -0.00337 66 4YZ -0.01275 0.00490 0.00975 -0.00940 0.00236 67 8 H 1S -0.01355 -0.00705 0.00661 0.01248 -0.05380 68 2S 0.11963 0.50181 0.26862 0.39253 -1.07637 69 9 C 1S -0.08943 -0.04018 0.05634 0.04731 -0.06100 70 2S 0.08253 0.02827 -0.04249 -0.04769 0.07917 71 2PX 0.04166 0.07487 0.03925 0.02417 0.03389 72 2PY -0.05815 0.05654 0.06935 -0.06382 0.01560 73 2PZ 0.06924 -0.02188 -0.04426 0.11622 0.04129 74 3S 1.68691 0.78153 -1.04473 -0.89226 0.77427 75 3PX 0.13464 0.20904 0.04377 -0.05866 0.14058 76 3PY -0.42834 0.29056 0.25432 -0.24545 0.16492 77 3PZ 0.14852 -0.22222 -0.05112 0.61349 0.21080 78 4XX -0.00126 0.00552 -0.00068 -0.00726 -0.00147 79 4YY -0.01597 0.00003 0.01413 -0.00018 -0.00931 80 4ZZ 0.00306 -0.01382 0.00001 0.01419 -0.00805 81 4XY 0.00204 -0.00501 0.00286 0.00617 0.00099 82 4XZ -0.00375 0.00473 -0.00542 -0.00661 -0.00220 83 4YZ 0.00292 0.00982 -0.00082 -0.01390 0.00366 84 10 H 1S -0.01521 0.01045 -0.01782 -0.04574 -0.02974 85 2S -0.72193 -0.44683 0.19869 -0.03100 -0.67663 86 11 H 1S 0.01289 0.01974 0.01446 -0.03352 -0.01349 87 2S -0.37019 -0.02976 0.42629 0.08656 -0.35788 88 12 C 1S 0.08943 -0.04018 -0.05634 0.04731 0.06100 89 2S -0.08253 0.02827 0.04249 -0.04769 -0.07917 90 2PX -0.04166 0.07487 -0.03925 0.02417 -0.03389 91 2PY -0.05815 -0.05654 0.06935 0.06382 0.01560 92 2PZ -0.06924 -0.02188 0.04426 0.11622 -0.04129 93 3S -1.68691 0.78153 1.04473 -0.89226 -0.77427 94 3PX -0.13464 0.20904 -0.04377 -0.05866 -0.14058 95 3PY -0.42834 -0.29056 0.25432 0.24545 0.16492 96 3PZ -0.14852 -0.22222 0.05112 0.61349 -0.21080 97 4XX 0.00126 0.00552 0.00068 -0.00726 0.00147 98 4YY 0.01597 0.00003 -0.01413 -0.00018 0.00931 99 4ZZ -0.00306 -0.01382 -0.00001 0.01419 0.00805 100 4XY 0.00204 0.00501 0.00286 -0.00617 0.00099 101 4XZ 0.00375 0.00473 0.00542 -0.00661 0.00220 102 4YZ 0.00292 -0.00982 -0.00082 0.01390 0.00366 103 13 H 1S 0.01521 0.01045 0.01782 -0.04574 0.02974 104 2S 0.72193 -0.44683 -0.19869 -0.03100 0.67663 105 14 H 1S -0.01289 0.01974 -0.01446 -0.03352 0.01349 106 2S 0.37019 -0.02976 -0.42629 0.08656 0.35788 107 15 C 1S 0.00000 -0.00063 0.00000 -0.06642 0.00000 108 2S 0.00000 -0.00801 0.00000 0.13189 0.00000 109 2PX 0.00000 0.27872 0.00000 0.20334 0.00000 110 2PY 0.13811 0.00000 -0.00358 0.00000 0.02677 111 2PZ 0.00000 0.06939 0.00000 -0.05091 0.00000 112 3S 0.00000 -0.16660 0.00000 0.73575 0.00000 113 3PX 0.00000 0.77579 0.00000 0.62855 0.00000 114 3PY 0.26807 0.00000 0.17619 0.00000 -0.04730 115 3PZ 0.00000 0.14763 0.00000 -0.16714 0.00000 116 4XX 0.00000 -0.00059 0.00000 0.00507 0.00000 117 4YY 0.00000 0.00255 0.00000 -0.00962 0.00000 118 4ZZ 0.00000 -0.00100 0.00000 0.00263 0.00000 119 4XY -0.00851 0.00000 -0.00151 0.00000 -0.00525 120 4XZ 0.00000 0.00894 0.00000 0.01648 0.00000 121 4YZ 0.00818 0.00000 0.00413 0.00000 0.00040 122 16 C 1S 0.00587 -0.03726 -0.07997 -0.03356 -0.05051 123 2S 0.00004 0.05529 0.08690 0.03770 0.08967 124 2PX -0.04567 -0.10671 0.04046 0.07568 0.03256 125 2PY 0.07426 0.02981 -0.03736 0.07175 0.00647 126 2PZ 0.00245 -0.02227 -0.16862 0.00725 -0.10590 127 3S -0.07221 0.55962 1.47948 0.69649 0.56856 128 3PX -0.13786 -0.33859 0.22754 0.22365 0.13735 129 3PY 0.17683 0.27356 -0.33935 0.34146 0.23039 130 3PZ 0.12887 -0.04980 -0.63606 -0.04422 -0.53057 131 4XX 0.00516 -0.00821 -0.00123 -0.01018 -0.00689 132 4YY 0.00773 0.01237 -0.01307 0.00258 -0.00878 133 4ZZ -0.00506 -0.00218 -0.00385 0.00533 -0.00242 134 4XY -0.00292 0.00986 0.00107 -0.02074 -0.00099 135 4XZ 0.00033 0.00545 0.00165 0.00233 -0.00202 136 4YZ -0.00144 -0.00733 -0.00439 -0.00935 -0.00405 137 17 C 1S -0.00587 -0.03726 0.07997 -0.03356 0.05051 138 2S -0.00004 0.05529 -0.08690 0.03770 -0.08967 139 2PX 0.04567 -0.10671 -0.04046 0.07568 -0.03256 140 2PY 0.07426 -0.02981 -0.03736 -0.07175 0.00647 141 2PZ -0.00245 -0.02227 0.16862 0.00724 0.10590 142 3S 0.07221 0.55962 -1.47948 0.69649 -0.56856 143 3PX 0.13786 -0.33859 -0.22755 0.22365 -0.13735 144 3PY 0.17683 -0.27356 -0.33935 -0.34146 0.23039 145 3PZ -0.12887 -0.04980 0.63606 -0.04422 0.53057 146 4XX -0.00516 -0.00821 0.00123 -0.01018 0.00689 147 4YY -0.00773 0.01237 0.01307 0.00258 0.00878 148 4ZZ 0.00506 -0.00218 0.00385 0.00533 0.00242 149 4XY -0.00292 -0.00986 0.00107 0.02074 -0.00099 150 4XZ -0.00033 0.00545 -0.00165 0.00233 0.00202 151 4YZ -0.00144 0.00733 -0.00439 0.00935 -0.00405 152 18 H 1S 0.00000 0.01569 0.00000 0.02774 0.00000 153 2S 0.00000 1.05104 0.00000 0.28942 0.00000 154 19 H 1S -0.02124 -0.02108 -0.02922 0.02590 -0.03406 155 2S -0.03269 -0.47068 -1.12419 -0.31741 -0.90735 156 20 H 1S 0.02124 -0.02108 0.02922 0.02590 0.03406 157 2S 0.03269 -0.47068 1.12419 -0.31741 0.90735 158 21 H 1S 0.00000 -0.01908 0.00000 0.00127 0.00000 159 2S 0.00000 -0.35933 0.00000 -0.35691 0.00000 160 22 O 1S -0.01855 0.04383 -0.00130 0.03506 0.00265 161 2S 0.00558 -0.06941 -0.00326 -0.03548 0.00545 162 2PX -0.04608 -0.12675 -0.01374 0.01271 0.00558 163 2PY 0.03562 -0.07366 0.03991 -0.10467 0.01542 164 2PZ 0.00388 0.01913 0.00856 -0.05735 -0.02364 165 3S 0.30500 -0.57124 0.02204 -0.49943 -0.09147 166 3PX -0.01690 -0.27254 -0.07363 -0.00514 -0.02404 167 3PY 0.05865 -0.17134 0.07196 -0.22822 -0.01903 168 3PZ 0.02525 0.04358 -0.01422 -0.10267 -0.06069 169 4XX -0.01300 0.00549 -0.00622 0.01608 -0.00183 170 4YY -0.01102 0.01010 0.00273 0.01494 0.00181 171 4ZZ -0.01287 0.01539 -0.00514 0.01558 0.00719 172 4XY 0.00238 -0.00109 -0.00425 -0.00734 -0.00075 173 4XZ 0.00698 0.00337 0.00381 0.00331 0.00581 174 4YZ -0.00365 0.00302 0.00539 0.00877 -0.00122 175 23 O 1S 0.01855 0.04383 0.00130 0.03506 -0.00265 176 2S -0.00558 -0.06941 0.00326 -0.03548 -0.00545 177 2PX 0.04608 -0.12675 0.01374 0.01271 -0.00558 178 2PY 0.03562 0.07366 0.03991 0.10467 0.01542 179 2PZ -0.00388 0.01913 -0.00856 -0.05735 0.02364 180 3S -0.30500 -0.57124 -0.02204 -0.49943 0.09147 181 3PX 0.01690 -0.27254 0.07363 -0.00514 0.02404 182 3PY 0.05865 0.17134 0.07196 0.22822 -0.01903 183 3PZ -0.02525 0.04358 0.01422 -0.10267 0.06069 184 4XX 0.01300 0.00549 0.00622 0.01608 0.00183 185 4YY 0.01102 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 -- 0.21067 0.22024 0.22365 0.22763 0.23991 1 1 C 1S 0.01376 0.03549 -0.05126 -0.00098 0.04626 2 2S -0.01078 -0.04201 0.04386 -0.00647 -0.04050 3 2PX 0.16952 -0.20234 -0.07166 0.03048 0.03149 4 2PY 0.18687 0.11662 -0.01712 -0.00201 0.00489 5 2PZ -0.03425 0.11376 -0.11271 -0.00373 -0.03103 6 3S -0.20618 -0.63952 0.93486 0.02375 -1.08668 7 3PX 0.66405 -0.87052 -0.54120 -0.20295 0.13466 8 3PY 0.78272 0.56661 -0.07951 -0.04733 -0.07635 9 3PZ -0.16240 0.44443 -0.27758 -0.06879 0.00240 10 4XX 0.00431 0.00748 -0.01316 -0.00265 0.00914 11 4YY -0.00449 -0.00349 0.00505 -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 -0.00088 0.01651 0.00124 15 4YZ -0.00250 0.01086 -0.00541 0.00185 0.00954 16 2 H 1S -0.03762 -0.02221 0.01552 -0.01985 -0.10531 17 2S -0.85384 -0.33844 -0.21219 -0.00636 0.16520 18 3 C 1S 0.03033 -0.04420 0.00890 -0.00418 0.00421 19 2S -0.05251 0.01621 -0.05306 -0.00779 -0.01477 20 2PX -0.08558 -0.14155 0.06783 0.05284 -0.09261 21 2PY -0.12495 0.07153 0.03956 -0.03473 0.03035 22 2PZ 0.00985 0.11937 -0.01750 0.01036 0.07442 23 3S -0.73313 0.99226 0.06036 0.31279 -0.23527 24 3PX -0.20301 -0.64042 0.16082 0.06036 -0.47647 25 3PY -0.43592 0.32732 -0.01421 -0.17263 0.13970 26 3PZ 0.05848 0.36196 -0.00973 -0.06032 0.29355 27 4XX -0.01173 -0.00776 0.00915 0.00199 -0.00485 28 4YY 0.00372 0.00135 -0.01060 -0.00452 0.00436 29 4ZZ 0.00614 -0.00449 -0.00214 0.00370 -0.00356 30 4XY -0.00881 0.02135 -0.00809 0.00189 -0.00545 31 4XZ 0.00466 0.01336 -0.00351 -0.00366 0.00600 32 4YZ 0.00818 -0.01215 -0.00491 0.00164 0.00396 33 4 H 1S -0.03622 0.04022 0.00833 0.01683 -0.02731 34 2S 0.76278 0.22124 -0.15711 -0.05555 0.44612 35 5 C 1S 0.03033 -0.04420 0.00890 0.00418 -0.00421 36 2S -0.05251 0.01621 -0.05306 0.00779 0.01477 37 2PX -0.08558 -0.14155 0.06783 -0.05284 0.09261 38 2PY 0.12495 -0.07153 -0.03956 -0.03473 0.03035 39 2PZ 0.00985 0.11937 -0.01750 -0.01036 -0.07442 40 3S -0.73313 0.99226 0.06036 -0.31279 0.23527 41 3PX -0.20301 -0.64042 0.16082 -0.06036 0.47647 42 3PY 0.43592 -0.32732 0.01421 -0.17263 0.13970 43 3PZ 0.05848 0.36196 -0.00973 0.06032 -0.29355 44 4XX -0.01173 -0.00776 0.00915 -0.00199 0.00485 45 4YY 0.00372 0.00135 -0.01060 0.00452 -0.00436 46 4ZZ 0.00614 -0.00449 -0.00214 -0.00370 0.00356 47 4XY 0.00881 -0.02135 0.00809 0.00189 -0.00545 48 4XZ 0.00466 0.01336 -0.00351 0.00366 -0.00600 49 4YZ -0.00818 0.01215 0.00491 0.00164 0.00396 50 6 H 1S -0.03622 0.04022 0.00833 -0.01683 0.02731 51 2S 0.76278 0.22124 -0.15710 0.05555 -0.44612 52 7 C 1S 0.01376 0.03549 -0.05126 0.00098 -0.04626 53 2S -0.01078 -0.04201 0.04386 0.00647 0.04050 54 2PX 0.16952 -0.20234 -0.07166 -0.03048 -0.03149 55 2PY -0.18687 -0.11662 0.01712 -0.00201 0.00489 56 2PZ -0.03425 0.11376 -0.11271 0.00373 0.03103 57 3S -0.20618 -0.63952 0.93486 -0.02375 1.08668 58 3PX 0.66405 -0.87052 -0.54120 0.20295 -0.13466 59 3PY -0.78272 -0.56661 0.07951 -0.04733 -0.07635 60 3PZ -0.16240 0.44443 -0.27758 0.06879 -0.00240 61 4XX 0.00431 0.00748 -0.01316 0.00265 -0.00914 62 4YY -0.00449 -0.00349 0.00505 0.00361 0.01960 63 4ZZ 0.00048 0.00105 -0.00212 -0.00515 -0.01587 64 4XY -0.00400 0.01017 0.00493 -0.00719 -0.00629 65 4XZ 0.00528 -0.00713 -0.00088 -0.01651 -0.00124 66 4YZ 0.00250 -0.01086 0.00541 0.00185 0.00954 67 8 H 1S -0.03762 -0.02221 0.01552 0.01985 0.10531 68 2S -0.85384 -0.33844 -0.21219 0.00636 -0.16520 69 9 C 1S -0.00910 -0.01065 0.02794 0.02010 0.02517 70 2S -0.00508 0.01369 -0.03428 -0.02165 -0.02420 71 2PX 0.02250 -0.01487 0.08082 0.30115 -0.07454 72 2PY 0.01223 -0.00291 -0.03352 0.05530 0.30706 73 2PZ -0.05357 0.05624 -0.06419 -0.01102 -0.02133 74 3S 0.19313 0.10882 -0.52388 -0.36375 -0.46578 75 3PX -0.05021 0.03584 0.36781 1.24002 -0.29181 76 3PY -0.05504 -0.06382 -0.13956 0.26209 1.26378 77 3PZ -0.39935 0.05176 -0.07941 0.01993 -0.08605 78 4XX 0.01386 0.00041 0.00323 -0.00172 -0.00768 79 4YY -0.00231 0.00343 -0.00259 0.00617 0.02359 80 4ZZ -0.01403 -0.00703 0.00421 -0.00211 -0.01338 81 4XY 0.00564 -0.00460 -0.01591 0.00816 -0.00247 82 4XZ -0.00540 0.01091 -0.00327 -0.00380 -0.00455 83 4YZ -0.00089 -0.01460 0.00852 -0.00052 -0.00087 84 10 H 1S 0.00806 0.00197 -0.01778 -0.04135 -0.04741 85 2S 0.11508 -0.08331 0.01587 -1.11082 -0.09635 86 11 H 1S 0.03701 -0.05274 0.06481 0.03424 -0.02969 87 2S 0.15343 -0.24837 0.75053 1.25097 -0.64012 88 12 C 1S -0.00910 -0.01065 0.02794 -0.02010 -0.02517 89 2S -0.00508 0.01369 -0.03428 0.02165 0.02420 90 2PX 0.02250 -0.01487 0.08082 -0.30115 0.07454 91 2PY -0.01223 0.00291 0.03352 0.05530 0.30706 92 2PZ -0.05357 0.05624 -0.06419 0.01102 0.02133 93 3S 0.19313 0.10882 -0.52388 0.36375 0.46578 94 3PX -0.05021 0.03584 0.36781 -1.24002 0.29181 95 3PY 0.05504 0.06382 0.13956 0.26209 1.26378 96 3PZ -0.39935 0.05176 -0.07941 -0.01993 0.08605 97 4XX 0.01386 0.00041 0.00323 0.00172 0.00768 98 4YY -0.00231 0.00343 -0.00259 -0.00617 -0.02359 99 4ZZ -0.01403 -0.00703 0.00421 0.00211 0.01338 100 4XY -0.00564 0.00460 0.01591 0.00816 -0.00247 101 4XZ -0.00540 0.01091 -0.00327 0.00380 0.00455 102 4YZ 0.00089 0.01460 -0.00852 -0.00052 -0.00087 103 13 H 1S 0.00806 0.00197 -0.01778 0.04135 0.04741 104 2S 0.11508 -0.08331 0.01587 1.11082 0.09635 105 14 H 1S 0.03701 -0.05274 0.06481 -0.03424 0.02969 106 2S 0.15344 -0.24837 0.75053 -1.25097 0.64012 107 15 C 1S -0.06735 -0.04069 -0.08926 0.00000 0.00000 108 2S 0.09638 0.04927 0.10905 0.00000 0.00000 109 2PX 0.04172 0.06597 0.09921 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 -0.08471 0.07987 111 2PZ -0.08319 -0.17501 0.19107 0.00000 0.00000 112 3S 0.95235 0.53627 1.50947 0.00000 0.00000 113 3PX 0.32030 0.27945 0.49229 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 -0.14738 -0.24722 115 3PZ -0.23375 -0.62560 0.29183 0.00000 0.00000 116 4XX 0.00787 -0.00054 0.00998 0.00000 0.00000 117 4YY -0.01124 -0.01496 -0.01365 0.00000 0.00000 118 4ZZ -0.00283 0.01595 -0.00433 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.01157 -0.00585 120 4XZ 0.01880 0.00925 0.00651 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 -0.00655 -0.00396 122 16 C 1S -0.03483 0.02656 0.06181 0.03227 0.02295 123 2S 0.05133 -0.04768 -0.07711 -0.02789 -0.02242 124 2PX 0.02717 0.07563 -0.01061 0.10086 0.06202 125 2PY 0.01251 -0.05657 -0.11758 0.04454 0.20997 126 2PZ 0.10892 -0.03438 -0.07162 0.04460 0.06449 127 3S 0.60499 -0.40346 -1.05232 -0.70608 -0.44878 128 3PX 0.23415 0.27839 -0.20493 0.11659 0.28430 129 3PY 0.15405 -0.22236 -0.34460 0.17728 0.79036 130 3PZ 0.43009 -0.22193 -0.30499 0.13241 0.21978 131 4XX -0.00938 -0.00442 0.01599 0.00625 -0.00238 132 4YY 0.01265 0.00159 -0.00061 0.00662 0.01685 133 4ZZ -0.00055 0.00375 -0.00431 -0.00945 -0.01081 134 4XY -0.00006 -0.00635 -0.00212 0.00384 0.00190 135 4XZ -0.00612 -0.00561 0.00301 -0.00788 -0.00532 136 4YZ -0.01388 0.02186 0.01531 0.00019 0.00212 137 17 C 1S -0.03483 0.02656 0.06181 -0.03227 -0.02295 138 2S 0.05133 -0.04768 -0.07711 0.02789 0.02242 139 2PX 0.02717 0.07563 -0.01061 -0.10086 -0.06202 140 2PY -0.01251 0.05657 0.11758 0.04454 0.20997 141 2PZ 0.10892 -0.03438 -0.07162 -0.04460 -0.06449 142 3S 0.60499 -0.40346 -1.05232 0.70608 0.44878 143 3PX 0.23415 0.27839 -0.20493 -0.11659 -0.28430 144 3PY -0.15405 0.22236 0.34460 0.17728 0.79036 145 3PZ 0.43009 -0.22193 -0.30499 -0.13241 -0.21978 146 4XX -0.00938 -0.00442 0.01599 -0.00625 0.00238 147 4YY 0.01265 0.00159 -0.00061 -0.00662 -0.01685 148 4ZZ -0.00055 0.00375 -0.00431 0.00945 0.01081 149 4XY 0.00006 0.00635 0.00212 0.00384 0.00190 150 4XZ -0.00612 -0.00561 0.00301 0.00788 0.00532 151 4YZ 0.01388 -0.02186 -0.01531 0.00019 0.00212 152 18 H 1S 0.01895 0.01111 0.05976 0.00000 0.00000 153 2S -0.25134 -0.16273 0.05080 0.00000 0.00000 154 19 H 1S 0.00774 -0.04217 -0.05048 -0.01088 -0.03167 155 2S 0.13850 0.02970 0.19634 0.32494 0.01992 156 20 H 1S 0.00774 -0.04217 -0.05048 0.01088 0.03167 157 2S 0.13850 0.02970 0.19634 -0.32494 -0.01992 158 21 H 1S -0.01309 0.07106 -0.05266 0.00000 0.00000 159 2S -0.26544 0.47359 -1.33259 0.00000 0.00000 160 22 O 1S 0.03804 0.00962 0.00772 0.01644 0.00383 161 2S -0.04467 -0.03086 0.00267 -0.01870 0.00346 162 2PX -0.03311 0.09495 0.11278 -0.00959 0.01030 163 2PY -0.13430 -0.08295 -0.08274 -0.07119 -0.03794 164 2PZ -0.05988 -0.06021 -0.08680 0.03367 -0.00422 165 3S -0.54186 -0.07094 -0.16903 -0.23018 -0.14023 166 3PX -0.06041 0.26599 0.22718 -0.03595 0.05930 167 3PY -0.25388 -0.22005 -0.24424 -0.08881 -0.12002 168 3PZ -0.10635 -0.11728 -0.17634 0.03730 0.00277 169 4XX 0.01923 0.00086 -0.00146 0.01311 0.00048 170 4YY 0.01187 -0.00330 0.00153 0.00216 -0.00327 171 4ZZ 0.01469 -0.00446 0.01512 0.00807 0.00992 172 4XY -0.00175 -0.00792 0.00093 0.00166 0.01241 173 4XZ 0.00323 0.01125 0.00539 -0.00519 0.00481 174 4YZ 0.00587 -0.00437 -0.00096 0.00227 -0.00827 175 23 O 1S 0.03804 0.00962 0.00772 -0.01644 -0.00383 176 2S -0.04467 -0.03086 0.00267 0.01870 -0.00346 177 2PX -0.03311 0.09495 0.11278 0.00959 -0.01030 178 2PY 0.13430 0.08295 0.08274 -0.07119 -0.03794 179 2PZ -0.05988 -0.06021 -0.08680 -0.03367 0.00422 180 3S -0.54186 -0.07094 -0.16903 0.23018 0.14023 181 3PX -0.06041 0.26599 0.22718 0.03595 -0.05930 182 3PY 0.25388 0.22005 0.24424 -0.08881 -0.12002 183 3PZ -0.10635 -0.11728 -0.17634 -0.03730 -0.00277 184 4XX 0.01923 0.00086 -0.00146 -0.01311 -0.00048 185 4YY 0.01187 -0.00330 0.00153 -0.00216 0.00327 186 4ZZ 0.01469 -0.00446 0.01512 -0.00807 -0.00992 187 4XY 0.00175 0.00792 -0.00093 0.00166 0.01241 188 4XZ 0.00323 0.01125 0.00539 0.00519 -0.00481 189 4YZ -0.00587 0.00437 0.00096 0.00227 -0.00827 61 62 63 64 65 V V V V V Eigenvalues -- 0.24674 0.25522 0.28059 0.31710 0.34531 1 1 C 1S 0.03530 0.01850 -0.05736 0.02212 -0.03970 2 2S -0.02965 -0.02136 0.05964 -0.03814 0.02032 3 2PX -0.08052 0.00077 -0.06840 0.06950 0.20315 4 2PY 0.10931 0.01747 -0.09743 0.03974 -0.05519 5 2PZ 0.14309 -0.05571 0.04399 0.18153 0.16756 6 3S -0.65561 -0.43419 1.17797 -0.31001 1.08157 7 3PX -0.16322 -0.06841 -0.77981 0.35878 1.18223 8 3PY 0.50397 0.08993 -0.41929 -0.05254 -0.49741 9 3PZ 0.52303 -0.35687 0.33553 0.59419 0.65634 10 4XX 0.01123 -0.00331 -0.00214 0.02674 -0.00870 11 4YY -0.00160 -0.00659 0.00869 -0.00892 0.00649 12 4ZZ -0.00131 0.01042 -0.01213 -0.01421 -0.00076 13 4XY -0.00399 -0.01217 -0.02430 0.00902 0.00383 14 4XZ 0.00438 0.00343 -0.00790 0.00115 0.02045 15 4YZ 0.00479 -0.02211 0.00598 -0.00277 0.00412 16 2 H 1S -0.01268 -0.02915 0.03694 -0.03430 0.03491 17 2S -0.30220 -0.01480 0.12473 0.05002 0.12204 18 3 C 1S -0.02185 0.00544 -0.04919 0.02140 0.00738 19 2S -0.02003 -0.01931 0.07038 0.01362 -0.02072 20 2PX -0.10439 0.00856 -0.12047 -0.10914 0.10782 21 2PY 0.02132 -0.00268 -0.06022 0.10096 -0.11859 22 2PZ 0.01716 -0.01944 0.04243 -0.09362 -0.14201 23 3S 0.54107 -0.06688 1.36032 -1.10439 0.12504 24 3PX -0.43565 0.03428 -0.46213 -0.24715 0.81714 25 3PY 0.15751 0.09761 -1.03910 0.93194 -0.86345 26 3PZ 0.15444 0.05800 0.21886 -0.23385 -0.75599 27 4XX -0.01805 -0.00346 0.01221 -0.02007 0.00114 28 4YY -0.00102 -0.00133 -0.00652 0.01261 -0.01195 29 4ZZ 0.00695 0.00291 -0.00308 0.01003 0.00638 30 4XY 0.01640 -0.00175 -0.00353 -0.00316 0.00599 31 4XZ 0.00886 0.00168 -0.01576 -0.00057 -0.01115 32 4YZ -0.00095 -0.00299 0.00077 -0.00080 -0.00241 33 4 H 1S 0.00798 -0.01028 0.04895 -0.03231 0.05281 34 2S 0.18587 -0.03756 0.56795 -0.06993 -0.32748 35 5 C 1S -0.02185 -0.00544 0.04919 -0.02140 -0.00738 36 2S -0.02003 0.01931 -0.07038 -0.01362 0.02072 37 2PX -0.10439 -0.00856 0.12047 0.10914 -0.10782 38 2PY -0.02132 -0.00268 -0.06022 0.10096 -0.11859 39 2PZ 0.01716 0.01944 -0.04243 0.09362 0.14201 40 3S 0.54107 0.06688 -1.36032 1.10439 -0.12504 41 3PX -0.43565 -0.03428 0.46213 0.24715 -0.81714 42 3PY -0.15751 0.09761 -1.03910 0.93194 -0.86345 43 3PZ 0.15444 -0.05800 -0.21886 0.23385 0.75599 44 4XX -0.01805 0.00346 -0.01221 0.02007 -0.00114 45 4YY -0.00102 0.00133 0.00652 -0.01261 0.01195 46 4ZZ 0.00695 -0.00291 0.00308 -0.01003 -0.00638 47 4XY -0.01640 -0.00175 -0.00353 -0.00316 0.00599 48 4XZ 0.00886 -0.00168 0.01576 0.00057 0.01115 49 4YZ 0.00095 -0.00299 0.00077 -0.00080 -0.00241 50 6 H 1S 0.00798 0.01028 -0.04895 0.03231 -0.05281 51 2S 0.18587 0.03756 -0.56795 0.06993 0.32748 52 7 C 1S 0.03530 -0.01850 0.05736 -0.02212 0.03970 53 2S -0.02965 0.02136 -0.05964 0.03814 -0.02032 54 2PX -0.08052 -0.00077 0.06840 -0.06950 -0.20315 55 2PY -0.10931 0.01747 -0.09743 0.03974 -0.05519 56 2PZ 0.14309 0.05571 -0.04399 -0.18153 -0.16756 57 3S -0.65561 0.43419 -1.17797 0.31001 -1.08157 58 3PX -0.16322 0.06841 0.77981 -0.35878 -1.18223 59 3PY -0.50397 0.08993 -0.41929 -0.05254 -0.49741 60 3PZ 0.52302 0.35687 -0.33553 -0.59419 -0.65634 61 4XX 0.01123 0.00331 0.00214 -0.02674 0.00870 62 4YY -0.00160 0.00659 -0.00869 0.00892 -0.00649 63 4ZZ -0.00131 -0.01042 0.01213 0.01421 0.00076 64 4XY 0.00399 -0.01217 -0.02430 0.00902 0.00383 65 4XZ 0.00438 -0.00343 0.00790 -0.00115 -0.02045 66 4YZ -0.00479 -0.02211 0.00598 -0.00277 0.00412 67 8 H 1S -0.01268 0.02915 -0.03694 0.03430 -0.03491 68 2S -0.30220 0.01480 -0.12473 -0.05002 -0.12204 69 9 C 1S 0.03106 -0.03017 0.03879 0.00851 0.02960 70 2S -0.04248 0.02787 -0.01560 -0.02221 0.00050 71 2PX 0.03072 -0.01879 0.00357 0.04502 -0.09743 72 2PY -0.08712 -0.14407 -0.01788 -0.10494 -0.08574 73 2PZ -0.02815 -0.22466 0.13716 0.07952 0.08025 74 3S -0.60807 0.43739 -0.84572 -0.12766 -0.79714 75 3PX 0.24213 -0.08900 -0.00248 0.11836 -0.49258 76 3PY -0.25267 -0.69241 0.15839 -0.40510 -0.14904 77 3PZ -0.08368 -0.81202 0.80011 0.31193 0.78657 78 4XX 0.00354 0.00793 -0.00656 0.00178 -0.00485 79 4YY 0.00364 -0.01158 0.00085 -0.00651 -0.00389 80 4ZZ -0.00265 -0.00085 0.01142 0.00293 0.01195 81 4XY -0.01385 -0.00155 -0.00397 0.00293 0.00206 82 4XZ -0.00854 -0.00484 0.00400 -0.00161 -0.02359 83 4YZ -0.00966 -0.00646 0.00545 -0.00146 0.00123 84 10 H 1S -0.06374 0.02294 0.01604 -0.01005 -0.06528 85 2S 0.10006 0.70578 -0.09868 -0.13122 0.28710 86 11 H 1S 0.05355 0.03819 -0.03956 0.02261 0.03953 87 2S 0.61575 0.46187 -0.14890 0.23855 -0.30477 88 12 C 1S 0.03106 0.03017 -0.03879 -0.00851 -0.02960 89 2S -0.04248 -0.02787 0.01560 0.02221 -0.00050 90 2PX 0.03072 0.01879 -0.00357 -0.04502 0.09743 91 2PY 0.08712 -0.14407 -0.01788 -0.10494 -0.08574 92 2PZ -0.02815 0.22466 -0.13716 -0.07952 -0.08025 93 3S -0.60807 -0.43739 0.84572 0.12766 0.79714 94 3PX 0.24213 0.08900 0.00248 -0.11836 0.49258 95 3PY 0.25267 -0.69241 0.15839 -0.40510 -0.14904 96 3PZ -0.08368 0.81202 -0.80011 -0.31193 -0.78657 97 4XX 0.00354 -0.00793 0.00656 -0.00178 0.00485 98 4YY 0.00364 0.01158 -0.00085 0.00651 0.00389 99 4ZZ -0.00265 0.00085 -0.01142 -0.00293 -0.01195 100 4XY 0.01385 -0.00155 -0.00397 0.00293 0.00206 101 4XZ -0.00854 0.00484 -0.00400 0.00161 0.02359 102 4YZ 0.00966 -0.00646 0.00545 -0.00146 0.00123 103 13 H 1S -0.06374 -0.02294 -0.01604 0.01005 0.06528 104 2S 0.10006 -0.70578 0.09868 0.13122 -0.28710 105 14 H 1S 0.05355 -0.03819 0.03956 -0.02261 -0.03953 106 2S 0.61575 -0.46187 0.14890 -0.23855 0.30477 107 15 C 1S 0.04581 0.00000 0.00000 0.00000 0.00000 108 2S -0.07340 0.00000 0.00000 0.00000 0.00000 109 2PX -0.05125 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 -0.04766 -0.02374 -0.17807 0.18023 111 2PZ 0.32026 0.00000 0.00000 0.00000 0.00000 112 3S -0.50075 0.00000 0.00000 0.00000 0.00000 113 3PX -0.22150 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.46223 -0.50958 -0.75092 -0.01889 115 3PZ 1.04594 0.00000 0.00000 0.00000 0.00000 116 4XX -0.00428 0.00000 0.00000 0.00000 0.00000 117 4YY 0.01721 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.01703 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.01044 0.00488 0.00246 -0.01077 120 4XZ -0.01695 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 -0.00402 -0.00406 -0.01762 0.00893 122 16 C 1S -0.02600 0.05600 0.04360 -0.07629 0.01899 123 2S 0.05497 -0.08255 -0.04228 0.12021 -0.00610 124 2PX 0.01973 0.01361 -0.16549 -0.09747 0.20308 125 2PY 0.06237 0.24735 0.07207 0.14663 0.17277 126 2PZ 0.07722 -0.16187 -0.13555 0.18872 0.08361 127 3S 0.34867 -0.83179 -0.88935 1.11893 -0.38135 128 3PX 0.31887 0.12247 -0.82798 -0.20960 0.73732 129 3PY 0.02952 1.02238 0.42581 0.33118 0.86172 130 3PZ 0.14861 -0.52010 -0.59871 0.49218 0.22679 131 4XX -0.00664 -0.00574 -0.00263 -0.02641 0.00037 132 4YY -0.00141 0.01993 0.00769 0.00535 0.00981 133 4ZZ 0.00312 -0.01017 0.00326 0.01238 -0.01031 134 4XY 0.00562 0.00283 -0.00664 0.00051 -0.00479 135 4XZ -0.00434 -0.00449 0.00734 0.00907 -0.00832 136 4YZ -0.00543 -0.00502 -0.00097 0.00060 -0.00103 137 17 C 1S -0.02600 -0.05600 -0.04360 0.07629 -0.01899 138 2S 0.05497 0.08255 0.04228 -0.12021 0.00610 139 2PX 0.01973 -0.01361 0.16549 0.09747 -0.20308 140 2PY -0.06237 0.24735 0.07207 0.14663 0.17277 141 2PZ 0.07722 0.16187 0.13555 -0.18872 -0.08361 142 3S 0.34867 0.83179 0.88935 -1.11893 0.38135 143 3PX 0.31887 -0.12247 0.82798 0.20960 -0.73732 144 3PY -0.02952 1.02238 0.42581 0.33118 0.86172 145 3PZ 0.14861 0.52010 0.59871 -0.49218 -0.22679 146 4XX -0.00664 0.00574 0.00263 0.02641 -0.00037 147 4YY -0.00141 -0.01993 -0.00769 -0.00535 -0.00981 148 4ZZ 0.00312 0.01017 -0.00326 -0.01238 0.01031 149 4XY -0.00562 0.00283 -0.00664 0.00051 -0.00479 150 4XZ -0.00434 0.00449 -0.00734 -0.00907 0.00832 151 4YZ 0.00543 -0.00502 -0.00097 0.00060 -0.00103 152 18 H 1S -0.01468 0.00000 0.00000 0.00000 0.00000 153 2S 0.41766 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.02599 -0.04049 0.02309 0.01603 -0.01066 155 2S 0.04816 -0.72067 -0.37974 -0.09728 0.11675 156 20 H 1S 0.02599 0.04049 -0.02309 -0.01603 0.01066 157 2S 0.04816 0.72067 0.37974 0.09728 -0.11675 158 21 H 1S -0.08530 0.00000 0.00000 0.00000 0.00000 159 2S -1.01190 0.00000 0.00000 0.00000 0.00000 160 22 O 1S -0.03297 0.02331 0.00069 -0.01552 0.01213 161 2S 0.02137 -0.01415 0.00774 0.04115 -0.03104 162 2PX -0.14231 0.01055 0.05945 0.26689 -0.09603 163 2PY 0.17441 -0.08656 -0.04796 -0.02858 0.01329 164 2PZ -0.05303 -0.00268 -0.09315 -0.12709 0.04365 165 3S 0.58619 -0.43308 -0.05466 0.13889 -0.22391 166 3PX -0.18639 -0.01433 0.14505 0.51057 -0.11754 167 3PY 0.37456 -0.22129 -0.10322 -0.09588 -0.09858 168 3PZ -0.06402 -0.08372 -0.23804 -0.24158 0.12291 169 4XX -0.00948 0.01837 0.00935 -0.01048 -0.00610 170 4YY -0.01743 0.00318 -0.00433 0.00120 -0.00869 171 4ZZ -0.02094 0.01187 0.00210 0.00697 0.00533 172 4XY 0.00759 0.01085 0.01169 0.00560 0.00975 173 4XZ -0.01153 -0.00001 -0.00032 -0.00076 0.00959 174 4YZ 0.00208 -0.00664 -0.00694 -0.00352 -0.01420 175 23 O 1S -0.03297 -0.02331 -0.00069 0.01552 -0.01213 176 2S 0.02137 0.01415 -0.00774 -0.04115 0.03104 177 2PX -0.14231 -0.01055 -0.05945 -0.26689 0.09603 178 2PY -0.17441 -0.08656 -0.04796 -0.02858 0.01329 179 2PZ -0.05303 0.00268 0.09315 0.12709 -0.04365 180 3S 0.58619 0.43308 0.05466 -0.13889 0.22391 181 3PX -0.18639 0.01433 -0.14505 -0.51057 0.11754 182 3PY -0.37456 -0.22129 -0.10322 -0.09588 -0.09858 183 3PZ -0.06402 0.08372 0.23804 0.24158 -0.12291 184 4XX -0.00948 -0.01837 -0.00935 0.01048 0.00610 185 4YY -0.01743 -0.00318 0.00433 -0.00120 0.00869 186 4ZZ -0.02094 -0.01187 -0.00210 -0.00697 -0.00533 187 4XY -0.00759 0.01085 0.01169 0.00560 0.00975 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 0.48767 0.50029 0.51624 1 1 C 1S -0.05068 0.07512 -0.01198 0.00879 0.00977 2 2S 0.02139 -0.05446 0.01886 -0.02482 0.03049 3 2PX 0.12380 0.15057 -0.08415 0.11206 -0.00901 4 2PY -0.07556 0.10562 0.05869 -0.00394 -0.02753 5 2PZ -0.23935 -0.08267 0.07494 -0.10414 0.22276 6 3S 1.66897 -1.84451 0.01993 -0.08961 -0.32275 7 3PX 0.83536 0.32960 0.22224 -0.06515 -0.02093 8 3PY -0.90786 1.38704 -0.24292 0.21476 0.29056 9 3PZ -1.23808 -0.18404 -0.14435 0.23570 -0.35985 10 4XX -0.01078 0.00233 -0.03123 0.00891 -0.02291 11 4YY 0.00388 0.00399 0.01444 0.02703 0.02532 12 4ZZ 0.00899 -0.01005 0.00727 -0.04021 0.00852 13 4XY 0.01004 -0.00990 0.02190 -0.01735 -0.02889 14 4XZ 0.00435 0.00929 -0.00432 -0.02374 -0.02946 15 4YZ -0.01420 0.01224 -0.02462 0.02228 -0.02641 16 2 H 1S 0.01622 0.05850 0.04485 0.12456 0.09107 17 2S 0.22473 -0.40553 0.02323 -0.13420 -0.14028 18 3 C 1S 0.04684 -0.08301 0.01014 -0.00126 -0.00844 19 2S -0.01715 0.00267 0.28193 -0.02262 -0.14058 20 2PX 0.18859 -0.08245 0.15671 -0.08800 -0.09195 21 2PY -0.05250 -0.19140 -0.30711 0.24129 0.17223 22 2PZ -0.09126 -0.00107 -0.01657 0.15627 -0.03275 23 3S -1.21075 3.57741 -0.26461 -0.03909 0.10725 24 3PX 1.57065 -0.79662 -0.14420 0.12091 0.09475 25 3PY -0.38853 -2.68740 0.51502 -0.39455 -0.28376 26 3PZ -0.65267 0.39388 0.04409 -0.15957 0.08878 27 4XX 0.01022 0.00732 0.00399 0.03556 -0.00382 28 4YY 0.00589 -0.02094 0.06640 -0.02739 -0.03533 29 4ZZ -0.00913 0.00834 -0.01635 0.00758 0.01359 30 4XY 0.00359 -0.00826 0.01751 0.00487 0.00836 31 4XZ -0.00942 -0.00442 -0.00830 -0.01387 0.00521 32 4YZ -0.00510 0.00359 -0.01883 -0.00484 -0.01247 33 4 H 1S 0.09180 -0.04107 0.14642 0.01482 -0.03635 34 2S -0.61790 0.89278 -0.07193 -0.02156 -0.00289 35 5 C 1S -0.04684 0.08301 0.01014 -0.00126 -0.00844 36 2S 0.01715 -0.00267 0.28193 -0.02262 -0.14058 37 2PX -0.18859 0.08245 0.15671 -0.08800 -0.09195 38 2PY -0.05250 -0.19140 0.30711 -0.24129 -0.17223 39 2PZ 0.09126 0.00107 -0.01657 0.15627 -0.03275 40 3S 1.21075 -3.57741 -0.26461 -0.03909 0.10725 41 3PX -1.57065 0.79662 -0.14420 0.12091 0.09475 42 3PY -0.38853 -2.68740 -0.51502 0.39455 0.28376 43 3PZ 0.65267 -0.39388 0.04409 -0.15957 0.08878 44 4XX -0.01022 -0.00732 0.00399 0.03556 -0.00382 45 4YY -0.00589 0.02094 0.06640 -0.02739 -0.03533 46 4ZZ 0.00913 -0.00834 -0.01635 0.00758 0.01359 47 4XY 0.00359 -0.00826 -0.01751 -0.00487 -0.00836 48 4XZ 0.00942 0.00442 -0.00830 -0.01387 0.00521 49 4YZ -0.00510 0.00359 0.01883 0.00484 0.01247 50 6 H 1S -0.09180 0.04107 0.14642 0.01482 -0.03635 51 2S 0.61790 -0.89278 -0.07193 -0.02156 -0.00289 52 7 C 1S 0.05068 -0.07512 -0.01198 0.00879 0.00977 53 2S -0.02139 0.05446 0.01886 -0.02482 0.03049 54 2PX -0.12380 -0.15057 -0.08415 0.11206 -0.00901 55 2PY -0.07556 0.10562 -0.05869 0.00394 0.02753 56 2PZ 0.23935 0.08267 0.07494 -0.10414 0.22276 57 3S -1.66897 1.84451 0.01993 -0.08961 -0.32275 58 3PX -0.83536 -0.32960 0.22224 -0.06515 -0.02093 59 3PY -0.90786 1.38704 0.24292 -0.21476 -0.29056 60 3PZ 1.23808 0.18404 -0.14435 0.23570 -0.35985 61 4XX 0.01078 -0.00233 -0.03123 0.00891 -0.02291 62 4YY -0.00388 -0.00399 0.01444 0.02703 0.02532 63 4ZZ -0.00899 0.01005 0.00727 -0.04021 0.00852 64 4XY 0.01004 -0.00990 -0.02190 0.01735 0.02889 65 4XZ -0.00435 -0.00929 -0.00432 -0.02374 -0.02946 66 4YZ -0.01420 0.01224 0.02462 -0.02228 0.02641 67 8 H 1S -0.01622 -0.05850 0.04485 0.12456 0.09107 68 2S -0.22473 0.40553 0.02323 -0.13420 -0.14028 69 9 C 1S 0.00753 -0.03446 0.00398 -0.00240 -0.00179 70 2S 0.03198 -0.01903 -0.02481 -0.11129 -0.06881 71 2PX -0.00551 -0.03741 0.21535 0.15437 -0.07655 72 2PY 0.13878 -0.01002 0.15914 -0.00003 0.33040 73 2PZ -0.16077 -0.01424 -0.09197 0.23380 -0.02518 74 3S -0.37285 1.16547 -0.04795 0.11851 0.14782 75 3PX -0.11500 -0.10425 -0.24488 -0.17412 0.17061 76 3PY 0.86447 -0.35837 -0.18050 -0.03507 -0.43723 77 3PZ -0.22520 -1.03866 0.14655 -0.29225 -0.05489 78 4XX -0.00092 0.02097 0.00442 0.01208 0.01606 79 4YY 0.00647 -0.00079 -0.03335 -0.01756 -0.06892 80 4ZZ -0.00326 -0.02241 0.02075 -0.02879 0.03774 81 4XY 0.00253 -0.00009 0.02752 0.02425 -0.01514 82 4XZ -0.00622 -0.00953 0.03353 0.03966 -0.00047 83 4YZ 0.00477 -0.00058 0.00398 0.01239 -0.01386 84 10 H 1S -0.01874 0.01682 0.16004 0.19340 0.01178 85 2S 0.06370 0.25499 -0.09474 -0.07717 -0.04811 86 11 H 1S 0.01944 0.06480 -0.08876 -0.08743 0.07742 87 2S -0.04288 -0.04381 0.04455 -0.01254 0.02633 88 12 C 1S -0.00753 0.03446 0.00398 -0.00240 -0.00179 89 2S -0.03198 0.01903 -0.02481 -0.11129 -0.06881 90 2PX 0.00551 0.03741 0.21535 0.15437 -0.07655 91 2PY 0.13878 -0.01002 -0.15914 0.00003 -0.33040 92 2PZ 0.16077 0.01424 -0.09197 0.23380 -0.02518 93 3S 0.37285 -1.16547 -0.04795 0.11851 0.14782 94 3PX 0.11500 0.10425 -0.24488 -0.17412 0.17061 95 3PY 0.86447 -0.35837 0.18050 0.03507 0.43723 96 3PZ 0.22520 1.03866 0.14655 -0.29225 -0.05489 97 4XX 0.00092 -0.02097 0.00442 0.01208 0.01606 98 4YY -0.00647 0.00079 -0.03335 -0.01756 -0.06892 99 4ZZ 0.00326 0.02241 0.02075 -0.02879 0.03774 100 4XY 0.00253 -0.00009 -0.02752 -0.02425 0.01514 101 4XZ 0.00622 0.00953 0.03353 0.03966 -0.00047 102 4YZ 0.00477 -0.00058 -0.00398 -0.01239 0.01386 103 13 H 1S 0.01874 -0.01682 0.16004 0.19340 0.01178 104 2S -0.06370 -0.25499 -0.09474 -0.07717 -0.04811 105 14 H 1S -0.01944 -0.06480 -0.08876 -0.08743 0.07742 106 2S 0.04288 0.04381 0.04455 -0.01254 0.02633 107 15 C 1S 0.00000 0.00000 0.00616 0.01207 -0.00769 108 2S 0.00000 0.00000 -0.06363 -0.29041 0.20422 109 2PX 0.00000 0.00000 -0.23141 -0.40607 0.09855 110 2PY -0.09006 -0.16486 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00479 0.09101 -0.32861 112 3S 0.00000 0.00000 0.17557 0.63433 -0.51735 113 3PX 0.00000 0.00000 0.34271 0.84444 -0.22035 114 3PY -0.30785 0.06198 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.22028 -0.13953 0.78522 116 4XX 0.00000 0.00000 0.03456 0.00424 0.02699 117 4YY 0.00000 0.00000 -0.00359 0.02269 -0.02368 118 4ZZ 0.00000 0.00000 -0.02435 -0.02318 -0.02052 119 4XY 0.00380 0.00085 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00708 0.01493 -0.00135 121 4YZ 0.00347 -0.01528 0.00000 0.00000 0.00000 122 16 C 1S -0.01982 -0.05643 0.01435 0.00804 -0.00134 123 2S 0.07943 0.09752 -0.06831 -0.07886 -0.05550 124 2PX -0.23072 -0.04628 0.05745 -0.10258 -0.21016 125 2PY -0.00836 -0.02651 -0.04486 0.11903 -0.21655 126 2PZ 0.08618 0.17069 -0.18814 -0.08141 -0.16527 127 3S -0.15425 1.19017 0.09575 0.08669 0.17367 128 3PX -1.22986 0.40378 -0.11632 0.33936 0.29327 129 3PY 0.13728 -0.28979 0.09252 -0.10915 0.25675 130 3PZ 0.25394 0.65441 0.22352 -0.07879 0.35447 131 4XX 0.01112 -0.00172 0.00547 -0.01113 -0.02952 132 4YY -0.00184 -0.00109 -0.01478 -0.04201 0.03385 133 4ZZ -0.00566 0.00515 0.02132 0.04141 -0.01719 134 4XY -0.00017 0.00362 -0.00843 -0.00555 -0.00363 135 4XZ 0.00916 -0.00725 -0.00494 -0.00129 -0.01017 136 4YZ -0.00539 -0.00107 -0.01929 -0.02072 -0.02660 137 17 C 1S 0.01982 0.05643 0.01435 0.00804 -0.00134 138 2S -0.07943 -0.09752 -0.06831 -0.07886 -0.05550 139 2PX 0.23072 0.04628 0.05745 -0.10258 -0.21016 140 2PY -0.00836 -0.02651 0.04486 -0.11903 0.21655 141 2PZ -0.08618 -0.17069 -0.18814 -0.08141 -0.16527 142 3S 0.15425 -1.19017 0.09575 0.08669 0.17367 143 3PX 1.22986 -0.40378 -0.11632 0.33936 0.29327 144 3PY 0.13728 -0.28979 -0.09252 0.10915 -0.25675 145 3PZ -0.25394 -0.65441 0.22352 -0.07879 0.35447 146 4XX -0.01112 0.00172 0.00547 -0.01113 -0.02952 147 4YY 0.00184 0.00109 -0.01478 -0.04201 0.03385 148 4ZZ 0.00566 -0.00515 0.02132 0.04141 -0.01719 149 4XY -0.00017 0.00362 0.00843 0.00555 0.00363 150 4XZ -0.00916 0.00725 -0.00494 -0.00129 -0.01017 151 4YZ -0.00539 -0.00107 0.01929 0.02072 0.02660 152 18 H 1S 0.00000 0.00000 0.13163 0.11513 0.04264 153 2S 0.00000 0.00000 0.00483 0.15887 0.06796 154 19 H 1S -0.02964 -0.01295 0.11562 0.11664 0.05263 155 2S 0.11660 0.23693 -0.03938 -0.20471 0.06953 156 20 H 1S 0.02964 0.01295 0.11562 0.11664 0.05263 157 2S -0.11660 -0.23693 -0.03938 -0.20471 0.06953 158 21 H 1S 0.00000 0.00000 -0.10119 -0.03225 -0.11921 159 2S 0.00000 0.00000 -0.21362 -0.14315 -0.16193 160 22 O 1S -0.02381 -0.01310 -0.00675 -0.00316 -0.00661 161 2S 0.00394 0.03887 0.11541 0.05258 -0.03882 162 2PX 0.09535 0.12810 0.03182 -0.09555 -0.03319 163 2PY 0.02094 -0.01193 0.02863 0.09905 -0.07186 164 2PZ -0.14305 -0.01433 -0.05593 -0.06589 -0.07355 165 3S 0.52592 0.14397 -0.27657 -0.19731 0.37967 166 3PX 0.35685 0.17125 -0.09604 0.03079 -0.06953 167 3PY 0.02587 0.04257 -0.01715 -0.15045 0.24533 168 3PZ -0.25655 0.02518 -0.03394 -0.07555 -0.08962 169 4XX -0.01091 -0.01168 0.01348 0.03632 -0.02178 170 4YY -0.01351 0.00918 0.01972 -0.03948 0.03414 171 4ZZ -0.02092 0.00882 0.04222 0.02619 -0.03445 172 4XY -0.00809 -0.01131 0.00632 0.01514 -0.00433 173 4XZ 0.00642 -0.00544 0.01103 0.01557 -0.02656 174 4YZ -0.00343 0.01068 0.00330 -0.01444 0.01750 175 23 O 1S 0.02381 0.01310 -0.00675 -0.00316 -0.00661 176 2S -0.00394 -0.03887 0.11541 0.05258 -0.03882 177 2PX -0.09535 -0.12810 0.03182 -0.09555 -0.03319 178 2PY 0.02094 -0.01193 -0.02863 -0.09905 0.07186 179 2PZ 0.14305 0.01433 -0.05593 -0.06589 -0.07355 180 3S -0.52592 -0.14397 -0.27657 -0.19731 0.37967 181 3PX -0.35685 -0.17125 -0.09604 0.03079 -0.06953 182 3PY 0.02587 0.04257 0.01715 0.15045 -0.24533 183 3PZ 0.25655 -0.02518 -0.03394 -0.07555 -0.08962 184 4XX 0.01091 0.01168 0.01348 0.03632 -0.02178 185 4YY 0.01351 -0.00918 0.01972 -0.03948 0.03414 186 4ZZ 0.02092 -0.00882 0.04222 0.02619 -0.03445 187 4XY -0.00809 -0.01131 -0.00632 -0.01514 0.00433 188 4XZ -0.00642 0.00544 0.01103 0.01557 -0.02656 189 4YZ -0.00343 0.01068 -0.00330 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 0.02433 2 2S 0.00209 0.05666 -0.09277 0.14376 -0.20786 3 2PX 0.07076 0.02620 0.22684 -0.24792 0.11356 4 2PY 0.12029 -0.08478 0.09245 -0.17826 0.18741 5 2PZ -0.15630 0.06758 0.10146 -0.02902 -0.07470 6 3S 0.14673 0.16579 0.47907 -0.42873 0.53667 7 3PX 0.02615 0.08334 -0.21099 0.45531 -0.23030 8 3PY -0.30745 -0.09685 -0.42106 0.35718 -0.27448 9 3PZ 0.05623 0.03130 -0.13149 0.17266 0.23667 10 4XX 0.00332 0.00343 0.00473 0.01817 -0.03085 11 4YY 0.02169 -0.00617 -0.04426 -0.02130 0.04677 12 4ZZ -0.02702 0.00073 0.03848 0.01256 -0.01510 13 4XY -0.00578 -0.01085 -0.03225 0.00751 0.00204 14 4XZ -0.01474 0.00031 -0.02207 -0.00972 0.02147 15 4YZ 0.02249 -0.00020 -0.01463 -0.00961 -0.01755 16 2 H 1S 0.05226 -0.02803 -0.12952 -0.13079 0.27312 17 2S 0.00727 0.09922 0.23932 -0.00978 -0.07323 18 3 C 1S 0.00251 0.01503 -0.00707 0.00123 0.00713 19 2S 0.25019 0.01183 0.15977 -0.15548 0.04257 20 2PX -0.04638 0.01899 0.00857 0.16563 0.18899 21 2PY 0.04792 0.00058 0.09131 -0.08788 0.03724 22 2PZ 0.00579 0.01438 0.35820 0.32802 0.23723 23 3S -0.44377 -0.42923 -0.33125 0.23709 -0.07774 24 3PX 0.06007 0.25533 0.11749 -0.07546 -0.21832 25 3PY -0.11971 0.21872 -0.16127 0.14622 -0.03168 26 3PZ -0.05221 -0.15578 -0.31352 -0.32953 -0.20198 27 4XX 0.03088 0.00635 0.00647 -0.01648 0.01642 28 4YY 0.02639 0.00027 0.01138 -0.01045 0.00103 29 4ZZ -0.00541 0.00249 -0.00080 -0.00440 0.00146 30 4XY 0.01190 0.00196 -0.02995 -0.03257 0.04225 31 4XZ -0.02602 -0.00767 -0.00214 0.03197 -0.01970 32 4YZ -0.00141 0.00047 -0.01645 -0.00828 -0.04365 33 4 H 1S 0.13871 0.02515 -0.03390 -0.20366 0.26464 34 2S 0.00815 -0.18043 0.04557 -0.01306 -0.11789 35 5 C 1S 0.00251 -0.01503 -0.00707 0.00123 0.00713 36 2S 0.25019 -0.01183 0.15977 -0.15548 0.04257 37 2PX -0.04638 -0.01899 0.00857 0.16563 0.18899 38 2PY -0.04792 0.00058 -0.09131 0.08788 -0.03724 39 2PZ 0.00579 -0.01438 0.35820 0.32802 0.23723 40 3S -0.44377 0.42923 -0.33125 0.23709 -0.07774 41 3PX 0.06007 -0.25533 0.11749 -0.07546 -0.21832 42 3PY 0.11971 0.21872 0.16127 -0.14622 0.03169 43 3PZ -0.05221 0.15578 -0.31352 -0.32953 -0.20198 44 4XX 0.03088 -0.00635 0.00647 -0.01648 0.01642 45 4YY 0.02639 -0.00027 0.01138 -0.01045 0.00103 46 4ZZ -0.00541 -0.00249 -0.00080 -0.00440 0.00146 47 4XY -0.01190 0.00196 0.02995 0.03257 -0.04225 48 4XZ -0.02602 0.00767 -0.00214 0.03197 -0.01970 49 4YZ 0.00141 0.00047 0.01645 0.00828 0.04365 50 6 H 1S 0.13871 -0.02515 -0.03390 -0.20366 0.26464 51 2S 0.00815 0.18043 0.04557 -0.01306 -0.11789 52 7 C 1S -0.00650 0.01646 0.00412 -0.01189 0.02433 53 2S 0.00209 -0.05666 -0.09277 0.14376 -0.20786 54 2PX 0.07076 -0.02620 0.22684 -0.24792 0.11357 55 2PY -0.12029 -0.08478 -0.09245 0.17826 -0.18741 56 2PZ -0.15630 -0.06758 0.10146 -0.02902 -0.07470 57 3S 0.14673 -0.16579 0.47907 -0.42873 0.53667 58 3PX 0.02615 -0.08334 -0.21099 0.45531 -0.23030 59 3PY 0.30745 -0.09685 0.42106 -0.35718 0.27448 60 3PZ 0.05623 -0.03130 -0.13149 0.17266 0.23667 61 4XX 0.00332 -0.00343 0.00473 0.01817 -0.03085 62 4YY 0.02169 0.00617 -0.04426 -0.02130 0.04677 63 4ZZ -0.02702 -0.00073 0.03848 0.01256 -0.01510 64 4XY 0.00578 -0.01085 0.03225 -0.00751 -0.00204 65 4XZ -0.01474 -0.00031 -0.02207 -0.00972 0.02147 66 4YZ -0.02249 -0.00020 0.01463 0.00961 0.01755 67 8 H 1S 0.05226 0.02803 -0.12952 -0.13079 0.27312 68 2S 0.00727 -0.09922 0.23932 -0.00978 -0.07323 69 9 C 1S 0.00826 0.00624 -0.00350 0.00114 -0.00620 70 2S 0.02073 -0.02024 0.10307 -0.02396 0.07306 71 2PX 0.04489 -0.05213 0.03601 0.09340 -0.05488 72 2PY -0.28557 0.06170 -0.08731 -0.07847 0.16334 73 2PZ 0.03593 0.10475 -0.33376 0.01872 -0.21057 74 3S 0.01373 0.02802 -0.09604 0.05701 -0.41462 75 3PX -0.03173 -0.11731 -0.02669 -0.13268 0.08281 76 3PY 0.44021 -0.02399 0.18146 0.01660 -0.25212 77 3PZ -0.02730 0.10452 0.45382 -0.09436 0.25236 78 4XX -0.01221 -0.01229 -0.03433 -0.02178 0.01196 79 4YY 0.05212 0.00632 0.03791 0.00530 -0.01437 80 4ZZ -0.02431 0.01221 0.01199 0.01212 -0.00972 81 4XY 0.00524 0.00234 0.01746 0.02177 -0.00669 82 4XZ 0.02144 0.00495 0.02299 0.02304 -0.01218 83 4YZ 0.02844 -0.00083 -0.00746 -0.01813 0.05309 84 10 H 1S 0.07135 0.01543 0.01354 0.04121 0.05484 85 2S -0.05143 0.01597 -0.04874 -0.01258 0.01875 86 11 H 1S -0.04384 -0.05570 -0.19530 -0.10942 0.11280 87 2S 0.06303 -0.19489 0.05496 0.13516 0.00438 88 12 C 1S 0.00826 -0.00624 -0.00350 0.00114 -0.00620 89 2S 0.02073 0.02024 0.10307 -0.02396 0.07306 90 2PX 0.04489 0.05213 0.03601 0.09340 -0.05488 91 2PY 0.28557 0.06170 0.08731 0.07847 -0.16334 92 2PZ 0.03593 -0.10475 -0.33376 0.01872 -0.21057 93 3S 0.01373 -0.02802 -0.09604 0.05701 -0.41462 94 3PX -0.03173 0.11731 -0.02669 -0.13268 0.08281 95 3PY -0.44021 -0.02399 -0.18146 -0.01660 0.25212 96 3PZ -0.02730 -0.10452 0.45382 -0.09436 0.25236 97 4XX -0.01221 0.01229 -0.03433 -0.02178 0.01196 98 4YY 0.05212 -0.00632 0.03791 0.00530 -0.01437 99 4ZZ -0.02431 -0.01221 0.01199 0.01212 -0.00972 100 4XY -0.00524 0.00234 -0.01746 -0.02177 0.00669 101 4XZ 0.02144 -0.00495 0.02299 0.02304 -0.01218 102 4YZ -0.02844 -0.00083 0.00746 0.01813 -0.05309 103 13 H 1S 0.07135 -0.01543 0.01354 0.04121 0.05484 104 2S -0.05143 -0.01597 -0.04874 -0.01258 0.01875 105 14 H 1S -0.04384 0.05570 -0.19530 -0.10942 0.11280 106 2S 0.06303 0.19489 0.05496 0.13516 0.00437 107 15 C 1S -0.01330 0.00000 0.00823 -0.02082 -0.01824 108 2S 0.31279 0.00000 -0.06101 0.15872 0.10926 109 2PX 0.33910 0.00000 -0.06866 0.13997 0.15246 110 2PY 0.00000 -0.90647 0.00000 0.00000 0.00000 111 2PZ -0.48131 0.00000 0.13429 -0.22080 -0.02550 112 3S -0.68206 0.00000 0.01196 -0.19532 -0.06261 113 3PX -0.93455 0.00000 0.15450 -0.21167 -0.17281 114 3PY 0.00000 1.56833 0.00000 0.00000 0.00000 115 3PZ 1.24882 0.00000 -0.20508 0.51816 -0.05851 116 4XX 0.03410 0.00000 -0.01681 0.01885 -0.03225 117 4YY -0.05158 0.00000 0.02049 -0.02054 0.00469 118 4ZZ -0.01133 0.00000 0.00648 -0.02593 0.00831 119 4XY 0.00000 0.05828 0.00000 0.00000 0.00000 120 4XZ -0.02515 0.00000 -0.00749 0.01498 0.00871 121 4YZ 0.00000 -0.05602 0.00000 0.00000 0.00000 122 16 C 1S -0.00123 0.02892 -0.00154 -0.00659 -0.01864 123 2S -0.06113 -0.10599 0.05507 0.00137 0.17373 124 2PX 0.11822 -0.00893 0.03970 -0.32172 -0.11769 125 2PY -0.07819 0.23208 -0.25291 0.13546 0.26545 126 2PZ -0.09884 -0.05478 -0.02190 -0.02850 0.20444 127 3S 0.02828 -0.15542 -0.06646 0.18001 -0.41672 128 3PX -0.26449 0.29760 -0.11393 0.46561 0.02195 129 3PY 0.00974 -0.05790 0.45240 -0.21086 -0.29792 130 3PZ 0.26650 -0.04636 -0.03201 0.09005 -0.27940 131 4XX -0.01741 -0.00411 -0.00917 0.00917 -0.00359 132 4YY 0.00719 0.01616 0.06031 -0.02087 -0.00120 133 4ZZ -0.00437 -0.00574 -0.03633 0.00120 -0.00225 134 4XY -0.02691 0.01646 -0.00670 0.04953 -0.02218 135 4XZ 0.00743 -0.01007 -0.04507 0.02925 -0.00922 136 4YZ -0.01377 -0.00815 -0.00125 0.03003 -0.01184 137 17 C 1S -0.00123 -0.02892 -0.00154 -0.00659 -0.01864 138 2S -0.06113 0.10599 0.05507 0.00137 0.17373 139 2PX 0.11822 0.00893 0.03970 -0.32172 -0.11769 140 2PY 0.07819 0.23208 0.25291 -0.13546 -0.26545 141 2PZ -0.09884 0.05478 -0.02190 -0.02850 0.20444 142 3S 0.02828 0.15542 -0.06646 0.18001 -0.41673 143 3PX -0.26449 -0.29760 -0.11393 0.46561 0.02194 144 3PY -0.00974 -0.05790 -0.45240 0.21087 0.29791 145 3PZ 0.26650 0.04636 -0.03201 0.09005 -0.27940 146 4XX -0.01741 0.00411 -0.00917 0.00917 -0.00359 147 4YY 0.00719 -0.01616 0.06031 -0.02087 -0.00120 148 4ZZ -0.00437 0.00574 -0.03633 0.00120 -0.00225 149 4XY 0.02691 0.01646 0.00670 -0.04953 0.02218 150 4XZ 0.00743 0.01007 -0.04507 0.02925 -0.00922 151 4YZ 0.01377 -0.00815 0.00125 -0.03003 0.01184 152 18 H 1S -0.03580 0.00000 -0.02366 0.03722 -0.11822 153 2S -0.17452 0.00000 0.10332 -0.02483 0.03574 154 19 H 1S 0.12427 0.03042 -0.09405 -0.09976 -0.04256 155 2S 0.14486 -0.03773 -0.02075 0.08255 -0.01074 156 20 H 1S 0.12427 -0.03042 -0.09405 -0.09976 -0.04256 157 2S 0.14486 0.03773 -0.02075 0.08255 -0.01074 158 21 H 1S -0.20128 0.00000 0.05581 -0.13452 0.02504 159 2S -0.30935 0.00000 0.01256 -0.18339 0.03659 160 22 O 1S -0.00634 0.00757 -0.00010 0.00099 0.01186 161 2S -0.09628 -0.10962 0.01827 -0.13012 -0.06110 162 2PX 0.03429 0.01163 -0.00695 -0.08245 -0.02226 163 2PY -0.09166 -0.23164 0.12353 -0.15268 -0.10386 164 2PZ -0.12591 -0.04967 0.01025 -0.05656 0.06150 165 3S 0.55201 0.48980 -0.15826 0.52458 0.16374 166 3PX -0.06804 -0.23017 -0.04163 0.05175 0.04434 167 3PY 0.27928 0.10730 0.01124 0.13407 0.01066 168 3PZ -0.00942 0.20489 0.02901 -0.03857 0.00543 169 4XX -0.05845 -0.01873 -0.00333 -0.02008 0.03049 170 4YY 0.03855 0.00757 -0.00240 -0.01088 -0.01098 171 4ZZ -0.04821 -0.01883 0.00002 -0.04133 -0.01498 172 4XY -0.02531 -0.05625 -0.00403 0.00681 -0.00349 173 4XZ -0.00597 -0.03313 0.00956 -0.03707 -0.02758 174 4YZ 0.02686 0.05480 -0.00305 0.00347 0.00524 175 23 O 1S -0.00634 -0.00757 -0.00010 0.00099 0.01186 176 2S -0.09628 0.10962 0.01827 -0.13012 -0.06110 177 2PX 0.03429 -0.01163 -0.00695 -0.08245 -0.02226 178 2PY 0.09166 -0.23164 -0.12353 0.15268 0.10386 179 2PZ -0.12591 0.04967 0.01025 -0.05656 0.06150 180 3S 0.55201 -0.48980 -0.15826 0.52458 0.16374 181 3PX -0.06804 0.23017 -0.04163 0.05175 0.04434 182 3PY -0.27928 0.10730 -0.01124 -0.13407 -0.01066 183 3PZ -0.00942 -0.20489 0.02901 -0.03857 0.00543 184 4XX -0.05845 0.01873 -0.00333 -0.02008 0.03049 185 4YY 0.03855 -0.00757 -0.00240 -0.01088 -0.01098 186 4ZZ -0.04821 0.01883 0.00002 -0.04133 -0.01498 187 4XY 0.02531 -0.05625 0.00403 -0.00681 0.00349 188 4XZ -0.00597 0.03313 0.00956 -0.03707 -0.02758 189 4YZ -0.02686 0.05480 0.00305 -0.00347 -0.00524 76 77 78 79 80 V V V V V Eigenvalues -- 0.59598 0.61127 0.62251 0.63524 0.64067 1 1 C 1S -0.00860 0.00740 0.01701 0.01751 -0.03032 2 2S 0.07026 0.04006 -0.16989 -0.21726 0.23066 3 2PX -0.33599 -0.20409 -0.18628 0.16056 0.20517 4 2PY -0.08056 -0.04980 0.12029 0.20485 -0.09861 5 2PZ 0.07316 -0.37730 -0.13884 -0.14244 0.00481 6 3S -0.33358 -0.27438 0.68947 0.96407 -0.80445 7 3PX 0.45858 0.36933 0.32345 -0.43887 -0.48924 8 3PY 0.22445 0.31076 -0.41337 -0.66221 0.17217 9 3PZ 0.14615 0.28186 0.10554 0.58266 -0.01616 10 4XX -0.01749 0.00269 -0.01518 -0.00663 -0.04166 11 4YY 0.00727 0.00565 -0.01982 -0.01401 0.02586 12 4ZZ 0.00520 -0.00501 0.04405 0.03178 0.00123 13 4XY -0.02809 0.01026 0.00257 -0.00497 -0.01794 14 4XZ -0.01318 -0.00025 -0.03583 -0.01473 -0.00589 15 4YZ -0.02399 0.02109 0.00455 -0.04388 0.00217 16 2 H 1S 0.01737 0.02880 0.02950 0.04055 -0.03244 17 2S -0.05535 -0.07654 0.19683 0.22419 -0.07315 18 3 C 1S -0.02261 -0.00194 -0.00978 0.00474 0.03030 19 2S 0.03440 0.01528 0.11459 0.05746 -0.00349 20 2PX -0.01053 -0.16701 -0.33063 0.00344 0.15429 21 2PY -0.22116 0.01857 0.09666 0.18831 -0.15431 22 2PZ 0.08771 -0.34518 -0.20242 0.20910 -0.17635 23 3S -0.10027 0.21194 -0.37655 -0.16978 0.24954 24 3PX 0.32757 0.08932 0.60719 -0.14774 -0.24710 25 3PY 0.22744 -0.24419 -0.11135 0.00335 0.22061 26 3PZ -0.15644 0.40983 0.17656 -0.11501 0.37688 27 4XX 0.00575 0.01685 0.03437 -0.00198 0.06870 28 4YY -0.06263 0.00674 0.00756 0.04641 0.00453 29 4ZZ 0.02137 -0.01396 -0.03898 -0.02119 -0.03210 30 4XY 0.00451 -0.00201 0.02639 -0.00876 0.00767 31 4XZ 0.03156 0.00524 0.05729 0.00426 -0.02175 32 4YZ -0.00602 -0.00951 0.01435 0.00540 0.00288 33 4 H 1S -0.13096 0.00690 -0.06509 0.06924 0.24725 34 2S -0.15996 0.07590 -0.12401 0.10398 -0.03355 35 5 C 1S 0.02261 0.00194 -0.00978 -0.00474 0.03030 36 2S -0.03440 -0.01528 0.11459 -0.05746 -0.00349 37 2PX 0.01053 0.16701 -0.33063 -0.00344 0.15429 38 2PY -0.22116 0.01857 -0.09666 0.18831 0.15431 39 2PZ -0.08771 0.34518 -0.20242 -0.20910 -0.17635 40 3S 0.10028 -0.21194 -0.37655 0.16978 0.24954 41 3PX -0.32757 -0.08932 0.60719 0.14774 -0.24710 42 3PY 0.22744 -0.24419 0.11135 0.00335 -0.22061 43 3PZ 0.15644 -0.40983 0.17656 0.11501 0.37688 44 4XX -0.00575 -0.01685 0.03437 0.00198 0.06870 45 4YY 0.06263 -0.00674 0.00756 -0.04641 0.00453 46 4ZZ -0.02137 0.01396 -0.03898 0.02119 -0.03210 47 4XY 0.00451 -0.00201 -0.02639 -0.00876 -0.00767 48 4XZ -0.03156 -0.00524 0.05729 -0.00426 -0.02175 49 4YZ -0.00602 -0.00951 -0.01435 0.00540 -0.00288 50 6 H 1S 0.13096 -0.00690 -0.06509 -0.06924 0.24725 51 2S 0.15996 -0.07590 -0.12401 -0.10398 -0.03355 52 7 C 1S 0.00860 -0.00740 0.01701 -0.01751 -0.03032 53 2S -0.07026 -0.04006 -0.16989 0.21726 0.23066 54 2PX 0.33599 0.20409 -0.18628 -0.16056 0.20517 55 2PY -0.08055 -0.04980 -0.12029 0.20485 0.09861 56 2PZ -0.07316 0.37730 -0.13884 0.14244 0.00481 57 3S 0.33358 0.27438 0.68947 -0.96407 -0.80445 58 3PX -0.45858 -0.36933 0.32345 0.43887 -0.48924 59 3PY 0.22445 0.31076 0.41337 -0.66221 -0.17217 60 3PZ -0.14615 -0.28186 0.10554 -0.58266 -0.01616 61 4XX 0.01749 -0.00269 -0.01518 0.00663 -0.04166 62 4YY -0.00727 -0.00565 -0.01982 0.01401 0.02586 63 4ZZ -0.00520 0.00501 0.04405 -0.03178 0.00123 64 4XY -0.02809 0.01026 -0.00257 -0.00497 0.01794 65 4XZ 0.01318 0.00025 -0.03583 0.01473 -0.00589 66 4YZ -0.02399 0.02109 -0.00455 -0.04388 -0.00217 67 8 H 1S -0.01737 -0.02880 0.02950 -0.04055 -0.03244 68 2S 0.05535 0.07654 0.19683 -0.22419 -0.07315 69 9 C 1S 0.00959 -0.01750 -0.01425 -0.02938 0.00962 70 2S -0.04131 0.16453 0.10700 0.36410 -0.03507 71 2PX -0.01621 0.03367 0.15736 0.02630 -0.05506 72 2PY 0.01701 -0.20691 0.01000 -0.35763 -0.23066 73 2PZ -0.03937 0.08827 -0.37640 -0.43964 0.08166 74 3S 0.06135 -0.41589 -0.02756 -1.35004 0.31500 75 3PX 0.18931 -0.02632 -0.26572 -0.07998 0.12093 76 3PY -0.05006 0.41970 0.18603 0.91630 0.38523 77 3PZ 0.23723 -0.30163 0.70322 1.44910 -0.07341 78 4XX -0.01897 0.04454 -0.02873 0.00966 -0.02939 79 4YY 0.00181 -0.01975 0.03810 -0.02875 0.03380 80 4ZZ 0.02136 -0.01755 0.00032 0.01421 0.01339 81 4XY -0.00332 0.00094 0.01065 -0.00027 -0.01553 82 4XZ -0.00791 0.00371 0.01072 0.01206 -0.01601 83 4YZ 0.00214 0.00932 0.01998 0.00867 -0.00824 84 10 H 1S -0.07461 -0.03030 -0.09933 -0.07706 -0.07872 85 2S -0.15830 -0.09304 -0.16983 -0.31946 -0.01045 86 11 H 1S 0.03344 0.03754 -0.18735 -0.18266 -0.00425 87 2S 0.12721 -0.03489 -0.17225 -0.29731 -0.06771 88 12 C 1S -0.00959 0.01750 -0.01425 0.02938 0.00962 89 2S 0.04131 -0.16453 0.10700 -0.36410 -0.03507 90 2PX 0.01621 -0.03367 0.15736 -0.02630 -0.05506 91 2PY 0.01702 -0.20691 -0.01000 -0.35763 0.23066 92 2PZ 0.03937 -0.08827 -0.37640 0.43964 0.08166 93 3S -0.06134 0.41589 -0.02756 1.35004 0.31500 94 3PX -0.18931 0.02632 -0.26572 0.07998 0.12093 95 3PY -0.05006 0.41970 -0.18603 0.91630 -0.38523 96 3PZ -0.23723 0.30163 0.70322 -1.44910 -0.07341 97 4XX 0.01897 -0.04454 -0.02873 -0.00966 -0.02939 98 4YY -0.00181 0.01975 0.03810 0.02875 0.03380 99 4ZZ -0.02136 0.01755 0.00032 -0.01421 0.01339 100 4XY -0.00332 0.00094 -0.01065 -0.00027 0.01553 101 4XZ 0.00791 -0.00371 0.01072 -0.01206 -0.01601 102 4YZ 0.00214 0.00932 -0.01998 0.00867 0.00824 103 13 H 1S 0.07461 0.03030 -0.09933 0.07706 -0.07872 104 2S 0.15830 0.09304 -0.16983 0.31946 -0.01045 105 14 H 1S -0.03345 -0.03754 -0.18735 0.18266 -0.00425 106 2S -0.12721 0.03489 -0.17225 0.29731 -0.06771 107 15 C 1S 0.00000 0.00000 -0.00369 0.00000 0.00084 108 2S 0.00000 0.00000 0.07295 0.00000 -0.00496 109 2PX 0.00000 0.00000 -0.03061 0.00000 -0.08362 110 2PY 0.05264 0.05720 0.00000 -0.06980 0.00000 111 2PZ 0.00000 0.00000 -0.01148 0.00000 0.01311 112 3S 0.00000 0.00000 -0.06383 0.00000 -0.02756 113 3PX 0.00000 0.00000 0.25974 0.00000 0.51407 114 3PY 0.00189 -0.06902 0.00000 0.22274 0.00000 115 3PZ 0.00000 0.00000 -0.13494 0.00000 -0.42049 116 4XX 0.00000 0.00000 0.00525 0.00000 -0.03484 117 4YY 0.00000 0.00000 -0.00321 0.00000 0.01231 118 4ZZ 0.00000 0.00000 0.00420 0.00000 0.02835 119 4XY -0.03362 0.01349 0.00000 -0.01740 0.00000 120 4XZ 0.00000 0.00000 0.02912 0.00000 0.03737 121 4YZ 0.01520 0.00220 0.00000 -0.00854 0.00000 122 16 C 1S 0.00976 0.01768 -0.00175 -0.00889 0.01290 123 2S -0.03446 -0.36279 0.10934 0.09842 0.09541 124 2PX -0.50756 0.13298 -0.16000 -0.02117 -0.46547 125 2PY 0.26941 0.35348 0.12096 0.15912 -0.13656 126 2PZ 0.02817 -0.01147 0.07306 0.11123 0.00687 127 3S 0.45251 1.65447 -0.36931 -0.31443 -0.35446 128 3PX 1.40542 -0.43533 0.39095 0.27570 0.81219 129 3PY -0.61133 -1.09642 -0.25590 -0.41431 0.11109 130 3PZ 0.09646 0.37825 -0.03683 -0.21508 -0.05113 131 4XX -0.02728 0.00540 -0.02396 -0.02738 -0.01481 132 4YY 0.02687 0.03006 -0.01316 0.01759 0.02917 133 4ZZ -0.01353 -0.01997 0.01938 -0.00870 -0.00855 134 4XY 0.01027 -0.00369 0.02635 0.00718 0.03187 135 4XZ 0.03286 0.02664 0.00491 -0.03049 -0.01597 136 4YZ 0.00604 0.00917 -0.01559 -0.00001 -0.02572 137 17 C 1S -0.00976 -0.01768 -0.00175 0.00889 0.01290 138 2S 0.03445 0.36279 0.10934 -0.09842 0.09541 139 2PX 0.50757 -0.13298 -0.16000 0.02117 -0.46547 140 2PY 0.26941 0.35348 -0.12096 0.15912 0.13656 141 2PZ -0.02817 0.01147 0.07306 -0.11123 0.00687 142 3S -0.45251 -1.65447 -0.36931 0.31443 -0.35446 143 3PX -1.40542 0.43533 0.39095 -0.27570 0.81219 144 3PY -0.61133 -1.09642 0.25591 -0.41431 -0.11109 145 3PZ -0.09646 -0.37825 -0.03683 0.21508 -0.05113 146 4XX 0.02728 -0.00540 -0.02396 0.02738 -0.01481 147 4YY -0.02687 -0.03006 -0.01316 -0.01759 0.02917 148 4ZZ 0.01353 0.01997 0.01938 0.00870 -0.00855 149 4XY 0.01027 -0.00369 -0.02635 0.00718 -0.03187 150 4XZ -0.03286 -0.02664 0.00491 0.03049 -0.01597 151 4YZ 0.00604 0.00917 0.01559 -0.00001 0.02572 152 18 H 1S 0.00000 0.00000 0.08114 0.00000 0.01919 153 2S 0.00000 0.00000 0.11042 0.00000 0.30376 154 19 H 1S 0.01197 0.11437 0.14027 0.03912 0.08828 155 2S 0.20411 0.25750 0.09248 0.13451 0.02163 156 20 H 1S -0.01197 -0.11437 0.14027 -0.03912 0.08828 157 2S -0.20411 -0.25750 0.09248 -0.13451 0.02163 158 21 H 1S 0.00000 0.00000 0.08195 0.00000 0.24727 159 2S 0.00000 0.00000 0.04504 0.00000 0.12122 160 22 O 1S 0.00921 -0.00096 -0.00591 0.00311 -0.00261 161 2S -0.03700 -0.07262 0.04631 -0.01910 -0.00598 162 2PX 0.05794 -0.06495 -0.04333 0.01648 -0.10305 163 2PY 0.15471 -0.00895 -0.12031 0.02197 -0.02923 164 2PZ -0.03909 0.00790 0.00252 -0.00029 -0.00406 165 3S -0.49381 0.38578 0.15078 -0.13261 0.22188 166 3PX -0.16685 0.12357 0.12758 -0.11702 0.13935 167 3PY -0.06882 0.12838 0.03047 0.00384 0.04293 168 3PZ 0.15139 -0.04234 -0.07502 0.07258 -0.09316 169 4XX -0.06006 -0.00071 0.04544 -0.04070 0.04409 170 4YY 0.00473 -0.00604 0.00612 0.00469 -0.01184 171 4ZZ -0.00793 -0.03404 0.00418 0.01125 -0.02035 172 4XY -0.01334 0.02758 0.01589 -0.00708 0.01388 173 4XZ 0.06298 -0.01285 -0.01940 0.00817 -0.02558 174 4YZ 0.01076 -0.01419 0.00153 0.00707 -0.01255 175 23 O 1S -0.00921 0.00096 -0.00591 -0.00311 -0.00261 176 2S 0.03701 0.07262 0.04631 0.01910 -0.00598 177 2PX -0.05794 0.06495 -0.04333 -0.01648 -0.10305 178 2PY 0.15471 -0.00895 0.12031 0.02197 0.02923 179 2PZ 0.03909 -0.00790 0.00252 0.00029 -0.00406 180 3S 0.49381 -0.38578 0.15078 0.13261 0.22188 181 3PX 0.16685 -0.12357 0.12758 0.11702 0.13935 182 3PY -0.06882 0.12838 -0.03047 0.00384 -0.04293 183 3PZ -0.15139 0.04234 -0.07502 -0.07258 -0.09316 184 4XX 0.06006 0.00071 0.04544 0.04070 0.04409 185 4YY -0.00473 0.00604 0.00612 -0.00469 -0.01184 186 4ZZ 0.00793 0.03404 0.00418 -0.01125 -0.02035 187 4XY -0.01334 0.02758 -0.01589 -0.00708 -0.01388 188 4XZ -0.06298 0.01285 -0.01940 -0.00817 -0.02558 189 4YZ 0.01076 -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 -0.00231 -0.06395 -0.23204 0.07619 0.00574 3 2PX -0.48169 -0.25894 -0.20450 -0.12711 0.23824 4 2PY 0.18491 0.19311 0.15973 -0.06397 -0.04589 5 2PZ 0.10574 0.08626 0.16748 -0.60595 0.08032 6 3S 0.01081 0.26209 1.38566 -0.37224 0.00347 7 3PX 1.30609 0.42053 0.31157 0.38017 -0.91079 8 3PY -0.64518 -0.59702 -0.53348 0.28154 -0.01861 9 3PZ -0.23504 -0.08996 -0.44478 1.64161 0.03122 10 4XX -0.01767 -0.02796 0.00787 -0.00994 -0.01970 11 4YY 0.04887 -0.00920 -0.00597 -0.01545 -0.00054 12 4ZZ -0.04015 0.03514 0.02346 0.03183 0.01856 13 4XY -0.01674 0.00296 0.00189 -0.02114 -0.00914 14 4XZ -0.00982 0.01801 -0.00135 0.01557 -0.02381 15 4YZ 0.00231 -0.00784 0.00110 -0.00088 -0.00566 16 2 H 1S 0.11928 -0.13083 0.18507 -0.06901 0.02042 17 2S 0.10957 0.14777 0.19156 -0.01990 0.03170 18 3 C 1S -0.00770 -0.04427 -0.03737 0.00161 0.03403 19 2S 0.06466 -0.01728 0.25042 -0.02586 -0.06404 20 2PX -0.02582 -0.06994 -0.22595 0.12838 -0.29102 21 2PY 0.11321 -0.15879 0.04869 0.01804 0.15267 22 2PZ 0.18324 -0.25000 0.00323 0.04909 -0.46725 23 3S -0.80701 0.14129 -0.44907 0.22184 -0.11805 24 3PX 0.35069 0.06835 0.49103 -0.52653 0.50622 25 3PY -0.28476 -0.13447 -0.44730 -0.08602 0.43845 26 3PZ -0.47130 0.41734 -0.05614 -0.14591 1.14175 27 4XX -0.03440 -0.02691 -0.02246 0.00023 0.03230 28 4YY -0.00616 -0.04496 0.00434 -0.01044 0.03426 29 4ZZ 0.02812 0.00934 0.01712 0.01681 -0.03632 30 4XY 0.05765 -0.00084 0.00536 -0.01134 -0.00761 31 4XZ 0.00792 0.04669 0.03176 -0.03180 -0.00548 32 4YZ -0.04208 -0.00622 -0.00523 0.00641 -0.01083 33 4 H 1S 0.04523 -0.17046 -0.07828 0.09507 0.13934 34 2S -0.19645 0.20965 0.14699 0.17027 -0.18578 35 5 C 1S -0.00770 0.04427 0.03737 0.00161 -0.03403 36 2S 0.06466 0.01728 -0.25042 -0.02586 0.06404 37 2PX -0.02582 0.06994 0.22595 0.12838 0.29102 38 2PY -0.11321 -0.15879 0.04869 -0.01804 0.15267 39 2PZ 0.18324 0.25000 -0.00324 0.04909 0.46725 40 3S -0.80701 -0.14129 0.44907 0.22184 0.11805 41 3PX 0.35069 -0.06835 -0.49103 -0.52653 -0.50622 42 3PY 0.28476 -0.13447 -0.44730 0.08602 0.43845 43 3PZ -0.47130 -0.41734 0.05614 -0.14591 -1.14175 44 4XX -0.03440 0.02691 0.02246 0.00023 -0.03230 45 4YY -0.00616 0.04496 -0.00434 -0.01044 -0.03426 46 4ZZ 0.02812 -0.00934 -0.01712 0.01681 0.03632 47 4XY -0.05765 -0.00084 0.00536 0.01134 -0.00761 48 4XZ 0.00792 -0.04669 -0.03176 -0.03180 0.00548 49 4YZ 0.04208 -0.00622 -0.00523 -0.00641 -0.01083 50 6 H 1S 0.04523 0.17046 0.07828 0.09508 -0.13934 51 2S -0.19645 -0.20965 -0.14699 0.17027 0.18578 52 7 C 1S -0.00854 0.00605 -0.02771 0.00369 0.00442 53 2S -0.00231 0.06395 0.23204 0.07619 -0.00574 54 2PX -0.48169 0.25894 0.20450 -0.12710 -0.23824 55 2PY -0.18491 0.19311 0.15973 0.06397 -0.04589 56 2PZ 0.10574 -0.08626 -0.16748 -0.60595 -0.08033 57 3S 0.01081 -0.26209 -1.38566 -0.37224 -0.00347 58 3PX 1.30609 -0.42053 -0.31157 0.38016 0.91079 59 3PY 0.64518 -0.59702 -0.53348 -0.28154 -0.01861 60 3PZ -0.23504 0.08996 0.44478 1.64161 -0.03122 61 4XX -0.01767 0.02796 -0.00787 -0.00994 0.01970 62 4YY 0.04887 0.00920 0.00597 -0.01545 0.00053 63 4ZZ -0.04015 -0.03514 -0.02346 0.03183 -0.01856 64 4XY 0.01674 0.00296 0.00189 0.02114 -0.00914 65 4XZ -0.00982 -0.01801 0.00135 0.01557 0.02381 66 4YZ -0.00231 -0.00784 0.00110 0.00088 -0.00566 67 8 H 1S 0.11928 0.13083 -0.18507 -0.06901 -0.02042 68 2S 0.10957 -0.14777 -0.19156 -0.01990 -0.03170 69 9 C 1S 0.01411 -0.01052 0.01214 -0.01735 0.00633 70 2S -0.03378 0.18469 -0.05921 0.06042 -0.00932 71 2PX -0.06173 -0.04867 0.03344 -0.07199 0.04914 72 2PY -0.20597 -0.25492 0.43700 0.22527 0.13930 73 2PZ 0.08850 -0.10700 -0.32714 -0.11387 -0.07021 74 3S 0.17794 -0.70806 0.40586 -0.78037 0.10754 75 3PX -0.02843 0.08646 -0.07311 0.01660 -0.01619 76 3PY 0.39477 0.94631 -0.83300 -0.51116 -0.29393 77 3PZ -0.11265 0.72821 0.62505 0.47232 0.38711 78 4XX -0.01501 -0.00296 -0.01572 0.03214 -0.01304 79 4YY 0.02264 -0.02064 0.04093 -0.00823 0.01243 80 4ZZ 0.00318 0.02966 -0.01538 -0.05401 0.01208 81 4XY 0.00123 -0.00138 -0.00014 -0.02159 -0.00356 82 4XZ -0.00667 -0.03359 -0.00083 -0.02354 -0.01526 83 4YZ 0.03077 -0.00807 -0.00359 0.00348 -0.00228 84 10 H 1S 0.04616 -0.24021 0.02362 -0.18952 -0.03860 85 2S -0.04559 -0.24080 0.04313 0.04146 -0.00022 86 11 H 1S 0.11333 -0.02482 0.06916 0.00901 -0.00950 87 2S -0.00381 -0.26613 0.04293 -0.15202 -0.07776 88 12 C 1S 0.01411 0.01052 -0.01214 -0.01735 -0.00633 89 2S -0.03378 -0.18469 0.05921 0.06042 0.00932 90 2PX -0.06173 0.04867 -0.03344 -0.07198 -0.04914 91 2PY 0.20597 -0.25492 0.43700 -0.22527 0.13929 92 2PZ 0.08850 0.10700 0.32714 -0.11387 0.07021 93 3S 0.17794 0.70806 -0.40586 -0.78037 -0.10754 94 3PX -0.02843 -0.08646 0.07311 0.01660 0.01619 95 3PY -0.39477 0.94631 -0.83300 0.51117 -0.29393 96 3PZ -0.11265 -0.72821 -0.62505 0.47232 -0.38711 97 4XX -0.01501 0.00296 0.01572 0.03214 0.01304 98 4YY 0.02264 0.02064 -0.04093 -0.00823 -0.01243 99 4ZZ 0.00318 -0.02966 0.01538 -0.05401 -0.01208 100 4XY -0.00123 -0.00138 -0.00014 0.02159 -0.00356 101 4XZ -0.00667 0.03359 0.00083 -0.02354 0.01526 102 4YZ -0.03077 -0.00807 -0.00359 -0.00348 -0.00228 103 13 H 1S 0.04616 0.24021 -0.02362 -0.18952 0.03860 104 2S -0.04559 0.24080 -0.04313 0.04146 0.00022 105 14 H 1S 0.11333 0.02482 -0.06916 0.00901 0.00950 106 2S -0.00381 0.26613 -0.04293 -0.15202 0.07776 107 15 C 1S 0.01387 0.00000 0.00000 0.01751 0.00000 108 2S 0.07679 0.00000 0.00000 0.02331 0.00000 109 2PX -0.01493 0.00000 0.00000 -0.15496 0.00000 110 2PY 0.00000 -0.16160 -0.02952 0.00000 -0.03153 111 2PZ 0.19894 0.00000 0.00000 -0.09085 0.00000 112 3S -0.34618 0.00000 0.00000 -0.21404 0.00000 113 3PX 0.07751 0.00000 0.00000 0.51642 0.00000 114 3PY 0.00000 0.26549 0.05336 0.00000 0.22439 115 3PZ -0.63155 0.00000 0.00000 0.14600 0.00000 116 4XX 0.00517 0.00000 0.00000 0.03023 0.00000 117 4YY 0.00573 0.00000 0.00000 0.01263 0.00000 118 4ZZ 0.02166 0.00000 0.00000 -0.00891 0.00000 119 4XY 0.00000 0.02148 0.01232 0.00000 -0.03130 120 4XZ 0.02252 0.00000 0.00000 0.00735 0.00000 121 4YZ 0.00000 -0.01151 0.00940 0.00000 -0.00581 122 16 C 1S 0.01392 -0.01366 -0.00950 0.01156 0.01186 123 2S -0.01915 0.08942 0.01282 -0.09637 0.11123 124 2PX -0.07042 0.01219 0.28417 -0.01646 -0.20745 125 2PY -0.23522 -0.35549 0.16379 -0.23137 -0.13723 126 2PZ -0.09971 -0.05608 0.10152 -0.05159 0.14581 127 3S 0.69419 -0.57797 0.23176 1.00502 -1.14086 128 3PX 0.00849 -0.27733 -1.04124 0.32517 1.15518 129 3PY 0.66825 1.16522 -0.48181 0.58712 0.20999 130 3PZ 0.42289 0.14742 -0.04495 0.17146 -0.72433 131 4XX 0.02429 0.04291 -0.00743 0.04058 -0.04872 132 4YY 0.02699 -0.02921 0.01660 0.01935 -0.01032 133 4ZZ -0.00255 -0.01889 0.00150 -0.02308 0.01674 134 4XY 0.00244 0.01390 -0.00907 0.03405 0.00151 135 4XZ 0.01661 -0.00623 -0.01371 0.02098 -0.01580 136 4YZ -0.02795 0.00548 0.00174 0.01372 -0.01185 137 17 C 1S 0.01392 0.01366 0.00950 0.01156 -0.01186 138 2S -0.01915 -0.08942 -0.01282 -0.09637 -0.11123 139 2PX -0.07042 -0.01219 -0.28417 -0.01646 0.20745 140 2PY 0.23522 -0.35549 0.16379 0.23137 -0.13723 141 2PZ -0.09971 0.05608 -0.10152 -0.05159 -0.14581 142 3S 0.69419 0.57797 -0.23176 1.00501 1.14086 143 3PX 0.00849 0.27733 1.04124 0.32517 -1.15518 144 3PY -0.66825 1.16522 -0.48181 -0.58713 0.20999 145 3PZ 0.42289 -0.14742 0.04495 0.17145 0.72433 146 4XX 0.02429 -0.04291 0.00743 0.04058 0.04872 147 4YY 0.02699 0.02921 -0.01660 0.01935 0.01032 148 4ZZ -0.00255 0.01889 -0.00150 -0.02308 -0.01674 149 4XY -0.00244 0.01390 -0.00907 -0.03405 0.00150 150 4XZ 0.01661 0.00623 0.01371 0.02098 0.01580 151 4YZ 0.02795 0.00548 0.00174 -0.01372 -0.01186 152 18 H 1S 0.05960 0.00000 0.00000 0.16195 0.00000 153 2S -0.01943 0.00000 0.00000 0.25193 0.00000 154 19 H 1S 0.13599 -0.17650 0.02044 0.00563 0.14310 155 2S -0.04056 -0.01457 0.04369 -0.00406 -0.23521 156 20 H 1S 0.13599 0.17650 -0.02044 0.00563 -0.14310 157 2S -0.04056 0.01457 -0.04369 -0.00406 0.23521 158 21 H 1S 0.18882 0.00000 0.00000 0.04694 0.00000 159 2S 0.36153 0.00000 0.00000 -0.01375 0.00000 160 22 O 1S -0.00032 -0.00949 -0.00338 -0.00099 0.01394 161 2S 0.17203 -0.01235 -0.09897 0.07928 0.00694 162 2PX 0.10912 -0.08393 -0.09231 -0.02828 0.07653 163 2PY -0.03629 -0.09766 0.00989 0.07237 0.05675 164 2PZ 0.13699 -0.14173 -0.06679 0.00097 0.08461 165 3S -0.53388 0.37184 0.50534 -0.24559 -0.66079 166 3PX -0.16988 0.15681 0.12869 -0.12012 -0.36491 167 3PY 0.04577 0.02117 0.05819 0.01797 -0.12299 168 3PZ 0.00949 0.03916 -0.05206 -0.04054 0.11267 169 4XX 0.02012 0.02816 -0.01734 -0.00217 -0.04530 170 4YY 0.05141 -0.02539 -0.02269 0.02980 0.00344 171 4ZZ 0.06023 -0.00770 -0.03404 0.02073 0.03595 172 4XY 0.01536 -0.02518 0.00366 0.00104 -0.02065 173 4XZ -0.00655 -0.00063 -0.01091 0.00532 0.01576 174 4YZ 0.00759 0.01209 -0.01946 0.00515 0.01688 175 23 O 1S -0.00032 0.00949 0.00338 -0.00099 -0.01394 176 2S 0.17203 0.01235 0.09897 0.07928 -0.00694 177 2PX 0.10912 0.08393 0.09231 -0.02828 -0.07653 178 2PY 0.03629 -0.09766 0.00989 -0.07237 0.05675 179 2PZ 0.13699 0.14173 0.06679 0.00097 -0.08461 180 3S -0.53388 -0.37184 -0.50534 -0.24560 0.66079 181 3PX -0.16988 -0.15681 -0.12869 -0.12013 0.36491 182 3PY -0.04577 0.02117 0.05819 -0.01797 -0.12299 183 3PZ 0.00949 -0.03916 0.05206 -0.04054 -0.11267 184 4XX 0.02012 -0.02816 0.01734 -0.00217 0.04530 185 4YY 0.05141 0.02539 0.02269 0.02980 -0.00344 186 4ZZ 0.06023 0.00770 0.03404 0.02073 -0.03595 187 4XY -0.01536 -0.02518 0.00366 -0.00104 -0.02065 188 4XZ -0.00655 0.00063 0.01091 0.00532 -0.01576 189 4YZ -0.00759 0.01209 -0.01946 -0.00515 0.01688 86 87 88 89 90 V V V V V Eigenvalues -- 0.76824 0.78468 0.80789 0.81095 0.82503 1 1 C 1S -0.00081 0.00528 0.01039 0.00448 -0.00580 2 2S -0.10657 0.05512 0.04152 0.11900 0.06310 3 2PX -0.11616 -0.06650 -0.34253 -0.05432 -0.08218 4 2PY 0.14815 0.05155 -0.01282 -0.16787 -0.04076 5 2PZ -0.02583 0.19890 -0.18692 -0.08986 0.00657 6 3S -0.28210 0.06090 -0.13244 -0.13763 0.18910 7 3PX 0.62554 0.36104 1.44896 0.35162 0.19459 8 3PY -0.09578 -0.15571 -0.03365 0.42553 -0.07264 9 3PZ 0.11987 -0.54918 0.90512 0.48297 0.21543 10 4XX -0.07497 0.00996 0.01319 0.03676 0.03370 11 4YY 0.04045 -0.01480 0.01046 -0.01404 -0.01509 12 4ZZ 0.00486 0.02917 -0.00841 0.00040 -0.00985 13 4XY -0.00173 -0.03386 -0.03487 -0.01608 -0.00735 14 4XZ 0.02045 0.05722 -0.00615 -0.01184 0.00950 15 4YZ 0.01097 0.02088 0.02207 0.00426 -0.00338 16 2 H 1S 0.01459 -0.04853 0.05522 0.01678 -0.01138 17 2S -0.10242 0.16556 0.01959 -0.14225 0.07158 18 3 C 1S -0.00542 0.00269 0.03801 0.01197 -0.00133 19 2S -0.31357 0.06951 -0.06203 0.25959 0.18437 20 2PX 0.10625 -0.03674 -0.23712 -0.14739 -0.06660 21 2PY 0.05429 0.09493 0.47665 0.00949 0.03030 22 2PZ -0.18631 -0.03563 0.24573 -0.08081 -0.04585 23 3S 0.03754 -0.60051 0.22664 -0.38565 -0.33170 24 3PX -0.15508 0.08631 0.50933 0.11098 0.09864 25 3PY -0.24908 -0.43476 -1.12141 -0.14116 -0.07457 26 3PZ 0.23717 0.05986 -0.92506 0.03393 0.02234 27 4XX 0.01812 0.01813 -0.02544 0.03124 0.00591 28 4YY -0.04614 -0.01330 0.09637 0.02316 0.01828 29 4ZZ -0.02465 0.00203 -0.02838 -0.00267 -0.00403 30 4XY 0.05118 0.05595 0.02138 0.01271 -0.00293 31 4XZ 0.04129 -0.01266 -0.01672 -0.02517 -0.00112 32 4YZ -0.00501 -0.02286 -0.00727 0.02041 0.01960 33 4 H 1S 0.11285 0.25474 0.24935 0.09514 -0.03165 34 2S 0.03772 -0.02955 -0.21311 0.01994 0.08684 35 5 C 1S -0.00542 0.00269 -0.03801 0.01197 -0.00133 36 2S -0.31357 0.06951 0.06203 0.25959 0.18437 37 2PX 0.10625 -0.03674 0.23712 -0.14739 -0.06660 38 2PY -0.05429 -0.09493 0.47665 -0.00949 -0.03030 39 2PZ -0.18631 -0.03563 -0.24573 -0.08081 -0.04585 40 3S 0.03754 -0.60051 -0.22664 -0.38565 -0.33170 41 3PX -0.15508 0.08631 -0.50933 0.11098 0.09864 42 3PY 0.24908 0.43476 -1.12141 0.14116 0.07457 43 3PZ 0.23717 0.05986 0.92506 0.03393 0.02234 44 4XX 0.01812 0.01813 0.02544 0.03124 0.00591 45 4YY -0.04614 -0.01330 -0.09637 0.02316 0.01828 46 4ZZ -0.02465 0.00203 0.02838 -0.00267 -0.00403 47 4XY -0.05118 -0.05595 0.02138 -0.01271 0.00293 48 4XZ 0.04129 -0.01266 0.01672 -0.02517 -0.00112 49 4YZ 0.00501 0.02286 -0.00727 -0.02041 -0.01960 50 6 H 1S 0.11285 0.25474 -0.24935 0.09514 -0.03165 51 2S 0.03772 -0.02955 0.21311 0.01994 0.08684 52 7 C 1S -0.00081 0.00528 -0.01039 0.00448 -0.00580 53 2S -0.10657 0.05512 -0.04152 0.11900 0.06310 54 2PX -0.11616 -0.06650 0.34253 -0.05432 -0.08218 55 2PY -0.14815 -0.05155 -0.01282 0.16787 0.04076 56 2PZ -0.02583 0.19890 0.18692 -0.08986 0.00657 57 3S -0.28210 0.06090 0.13244 -0.13763 0.18910 58 3PX 0.62554 0.36104 -1.44896 0.35162 0.19459 59 3PY 0.09578 0.15571 -0.03365 -0.42553 0.07264 60 3PZ 0.11987 -0.54918 -0.90512 0.48298 0.21543 61 4XX -0.07497 0.00996 -0.01319 0.03676 0.03370 62 4YY 0.04045 -0.01480 -0.01046 -0.01404 -0.01509 63 4ZZ 0.00486 0.02917 0.00841 0.00040 -0.00985 64 4XY 0.00173 0.03386 -0.03487 0.01608 0.00735 65 4XZ 0.02045 0.05722 0.00615 -0.01184 0.00950 66 4YZ -0.01097 -0.02088 0.02207 -0.00426 0.00338 67 8 H 1S 0.01459 -0.04853 -0.05522 0.01678 -0.01138 68 2S -0.10242 0.16556 -0.01959 -0.14225 0.07158 69 9 C 1S -0.00304 -0.00227 0.00138 0.01425 0.01602 70 2S -0.12957 0.05630 0.02644 0.21347 0.02670 71 2PX 0.07937 0.06744 0.05086 -0.14888 0.21748 72 2PY -0.04440 -0.06047 0.03082 0.06141 -0.02482 73 2PZ -0.02967 0.06403 0.04040 0.02562 0.00368 74 3S 0.43101 0.25719 -0.31141 -0.77464 -0.35631 75 3PX -0.37088 -0.30360 -0.23458 0.09052 -0.42072 76 3PY 0.29206 0.21103 -0.47967 -0.42639 -0.17244 77 3PZ 0.26734 -0.20649 -0.14282 -0.16545 -0.04995 78 4XX -0.02626 -0.00929 0.02953 0.06041 0.04731 79 4YY 0.01144 0.02813 0.00635 -0.00800 -0.02140 80 4ZZ 0.00721 -0.00029 -0.03927 -0.00853 -0.01439 81 4XY 0.05695 0.01669 -0.00261 0.08798 0.01355 82 4XZ -0.01067 -0.05033 -0.03283 0.04061 -0.01276 83 4YZ 0.02376 -0.03214 0.00081 -0.00567 0.00820 84 10 H 1S -0.02368 -0.09290 -0.05659 0.40679 0.16100 85 2S -0.12601 0.30724 0.31774 -0.15881 0.21639 86 11 H 1S -0.21160 -0.00610 0.23336 -0.06786 0.19281 87 2S -0.28739 -0.22227 -0.04640 0.45339 -0.19289 88 12 C 1S -0.00304 -0.00227 -0.00138 0.01425 0.01602 89 2S -0.12957 0.05630 -0.02644 0.21347 0.02670 90 2PX 0.07937 0.06744 -0.05086 -0.14888 0.21748 91 2PY 0.04440 0.06047 0.03082 -0.06141 0.02482 92 2PZ -0.02967 0.06403 -0.04040 0.02562 0.00368 93 3S 0.43101 0.25719 0.31141 -0.77464 -0.35631 94 3PX -0.37088 -0.30360 0.23458 0.09052 -0.42072 95 3PY -0.29206 -0.21103 -0.47967 0.42639 0.17244 96 3PZ 0.26734 -0.20649 0.14282 -0.16545 -0.04995 97 4XX -0.02626 -0.00929 -0.02953 0.06041 0.04731 98 4YY 0.01144 0.02813 -0.00635 -0.00800 -0.02140 99 4ZZ 0.00721 -0.00029 0.03927 -0.00853 -0.01439 100 4XY -0.05695 -0.01669 -0.00261 -0.08798 -0.01355 101 4XZ -0.01067 -0.05033 0.03283 0.04061 -0.01276 102 4YZ -0.02376 0.03214 0.00081 0.00567 -0.00820 103 13 H 1S -0.02368 -0.09290 0.05659 0.40679 0.16100 104 2S -0.12601 0.30724 -0.31774 -0.15881 0.21639 105 14 H 1S -0.21160 -0.00610 -0.23336 -0.06786 0.19281 106 2S -0.28739 -0.22227 0.04640 0.45339 -0.19289 107 15 C 1S -0.03417 0.03558 0.00000 -0.01197 -0.00934 108 2S -0.24060 -0.01727 0.00000 0.47396 0.44158 109 2PX -0.01500 -0.13310 0.00000 0.30021 -0.49624 110 2PY 0.00000 0.00000 -0.09108 0.00000 0.00000 111 2PZ 0.02295 -0.18364 0.00000 0.49069 -0.44427 112 3S 0.70932 -0.17677 0.00000 -0.81040 -0.81994 113 3PX -0.04191 0.69847 0.00000 -0.57480 1.20627 114 3PY 0.00000 0.00000 0.21987 0.00000 0.00000 115 3PZ 0.02809 0.53094 0.00000 -1.09017 0.90029 116 4XX -0.01962 0.11023 0.00000 0.02679 -0.14290 117 4YY 0.04113 0.00571 0.00000 0.08015 0.07707 118 4ZZ -0.06741 -0.07468 0.00000 -0.05360 0.11033 119 4XY 0.00000 0.00000 -0.00378 0.00000 0.00000 120 4XZ -0.03106 0.03788 0.00000 0.02357 -0.00340 121 4YZ 0.00000 0.00000 -0.00165 0.00000 0.00000 122 16 C 1S -0.01499 -0.01411 0.01303 -0.00868 0.00519 123 2S -0.29998 0.09703 0.05982 0.23153 0.12181 124 2PX -0.14955 0.10588 -0.14359 -0.10166 -0.01521 125 2PY -0.02730 0.05633 -0.25270 -0.06052 -0.08873 126 2PZ -0.07950 0.12790 0.01259 -0.01276 0.14237 127 3S 0.99478 -0.07936 -0.15929 0.00579 0.02672 128 3PX 0.14078 -0.24902 1.05620 0.52174 0.10458 129 3PY 0.36700 0.10149 1.56466 0.06700 0.21851 130 3PZ 0.25293 -0.29596 0.18225 0.16109 -0.42305 131 4XX 0.05352 0.01419 0.03655 0.00305 -0.01071 132 4YY -0.01885 0.03955 -0.02013 0.04827 0.03756 133 4ZZ -0.06950 -0.05990 0.00199 -0.03387 -0.00308 134 4XY -0.03402 0.03142 0.01617 -0.00191 -0.02739 135 4XZ -0.01101 0.01873 0.02258 0.01981 0.01905 136 4YZ 0.01564 0.03722 0.00248 0.07797 0.07299 137 17 C 1S -0.01499 -0.01411 -0.01303 -0.00868 0.00519 138 2S -0.29998 0.09703 -0.05982 0.23153 0.12181 139 2PX -0.14955 0.10588 0.14359 -0.10166 -0.01521 140 2PY 0.02730 -0.05633 -0.25270 0.06052 0.08873 141 2PZ -0.07950 0.12790 -0.01259 -0.01276 0.14237 142 3S 0.99478 -0.07936 0.15929 0.00579 0.02672 143 3PX 0.14078 -0.24902 -1.05620 0.52175 0.10458 144 3PY -0.36700 -0.10149 1.56466 -0.06700 -0.21851 145 3PZ 0.25293 -0.29596 -0.18225 0.16109 -0.42305 146 4XX 0.05352 0.01419 -0.03655 0.00305 -0.01071 147 4YY -0.01885 0.03955 0.02013 0.04827 0.03756 148 4ZZ -0.06950 -0.05990 -0.00199 -0.03387 -0.00308 149 4XY 0.03402 -0.03142 0.01617 0.00191 0.02739 150 4XZ -0.01101 0.01873 -0.02258 0.01981 0.01905 151 4YZ -0.01564 -0.03722 0.00248 -0.07797 -0.07299 152 18 H 1S -0.31093 0.61491 0.00000 0.05406 -0.58467 153 2S -0.07523 0.04823 0.00000 -0.39187 1.70323 154 19 H 1S -0.26445 -0.36968 0.00211 -0.17814 -0.18853 155 2S 0.08992 0.10299 -0.18004 0.39933 -0.07017 156 20 H 1S -0.26445 -0.36968 -0.00211 -0.17814 -0.18853 157 2S 0.08992 0.10299 0.18004 0.39933 -0.07017 158 21 H 1S -0.35558 -0.09204 0.00000 -0.34955 0.32887 159 2S 0.07117 -0.07097 0.00000 1.13009 -0.87936 160 22 O 1S 0.01870 -0.00077 0.00104 0.00012 0.00086 161 2S -0.24331 0.10613 -0.08986 0.04084 0.05495 162 2PX 0.14928 -0.18835 -0.04017 -0.00175 0.06317 163 2PY 0.19000 -0.02723 0.00581 0.04343 0.04379 164 2PZ 0.03243 0.04745 -0.06585 -0.04446 0.06255 165 3S -0.04309 -0.20235 0.03460 0.14292 0.05469 166 3PX -0.27217 0.05467 0.00194 0.13370 -0.08802 167 3PY -0.23479 0.03993 -0.12697 0.00943 0.01950 168 3PZ -0.01926 -0.05627 0.12711 0.08836 -0.12000 169 4XX -0.08486 0.00815 -0.01807 0.03038 0.06412 170 4YY -0.08813 0.03611 -0.04532 -0.01470 -0.00777 171 4ZZ -0.03326 0.05465 -0.01618 0.02596 -0.00820 172 4XY 0.00551 0.01521 -0.02912 -0.01146 -0.06481 173 4XZ -0.00737 -0.01594 0.02477 -0.04168 -0.02494 174 4YZ 0.00388 0.01730 0.00742 0.03505 -0.00847 175 23 O 1S 0.01870 -0.00077 -0.00104 0.00012 0.00086 176 2S -0.24331 0.10613 0.08986 0.04084 0.05495 177 2PX 0.14928 -0.18835 0.04017 -0.00175 0.06317 178 2PY -0.19000 0.02723 0.00581 -0.04343 -0.04379 179 2PZ 0.03243 0.04745 0.06585 -0.04446 0.06255 180 3S -0.04309 -0.20235 -0.03460 0.14292 0.05469 181 3PX -0.27217 0.05467 -0.00194 0.13370 -0.08802 182 3PY 0.23479 -0.03993 -0.12697 -0.00943 -0.01950 183 3PZ -0.01926 -0.05627 -0.12711 0.08836 -0.12000 184 4XX -0.08486 0.00815 0.01807 0.03038 0.06412 185 4YY -0.08813 0.03611 0.04532 -0.01470 -0.00777 186 4ZZ -0.03326 0.05465 0.01618 0.02596 -0.00820 187 4XY -0.00551 -0.01521 -0.02912 0.01146 0.06481 188 4XZ -0.00737 -0.01594 -0.02477 -0.04168 -0.02494 189 4YZ -0.00388 -0.01730 0.00742 -0.03505 0.00847 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 -0.00834 0.02251 -0.01139 0.01317 2 2S 0.03453 -0.06493 -0.07068 -0.12373 -0.09841 3 2PX 0.01374 0.05316 0.05581 0.10851 -0.00896 4 2PY -0.10927 0.17874 -0.31663 0.24642 -0.17501 5 2PZ -0.44488 -0.25813 -0.01782 -0.08901 0.01107 6 3S -0.67090 0.95512 -0.60310 0.17450 -0.14092 7 3PX -0.39534 -0.42133 -0.83061 -0.50541 0.11011 8 3PY 0.70159 -1.04780 1.35583 -0.70984 0.77343 9 3PZ 2.47895 1.08484 0.27825 0.22594 0.03642 10 4XX -0.03399 -0.00082 -0.03587 -0.00382 -0.01840 11 4YY -0.01675 0.00298 0.02848 0.02966 0.02785 12 4ZZ 0.03581 0.00318 -0.00152 -0.04862 -0.02591 13 4XY 0.02050 -0.01980 0.01351 0.03311 0.00808 14 4XZ 0.01962 -0.01075 0.02142 -0.00553 -0.00054 15 4YZ -0.02527 0.02138 -0.00169 -0.02289 -0.01019 16 2 H 1S -0.03773 -0.05341 0.18463 -0.02836 0.18559 17 2S -0.19719 0.43614 -0.79588 0.28700 -0.62510 18 3 C 1S -0.01961 0.01825 0.00701 -0.00065 -0.02842 19 2S -0.04792 -0.14568 -0.17310 -0.37232 0.38833 20 2PX 0.42899 -0.35316 0.10173 -0.02394 0.40840 21 2PY -0.04542 -0.43572 0.22167 -0.15425 0.30277 22 2PZ -0.13117 0.19717 -0.13971 -0.05991 -0.22620 23 3S 0.98984 -1.20824 1.44160 0.95623 -0.96948 24 3PX -2.17433 1.38546 -1.20678 0.19851 -1.00824 25 3PY 0.23099 2.26959 -0.49142 0.65449 -0.75493 26 3PZ 0.51215 -1.01981 0.70927 -0.07146 0.56275 27 4XX 0.01202 0.01981 -0.01105 -0.05589 0.00273 28 4YY -0.00878 -0.09355 0.03885 -0.01316 0.01621 29 4ZZ 0.00378 0.01069 -0.00589 0.01477 0.02432 30 4XY -0.01141 0.00208 0.01119 -0.00636 -0.07525 31 4XZ 0.00307 -0.01595 -0.01201 0.00621 0.04429 32 4YZ 0.00957 0.00242 -0.00231 0.00517 0.04969 33 4 H 1S -0.18786 0.22373 -0.00852 -0.12228 -0.37395 34 2S 0.90608 -1.59165 0.58251 -0.41720 1.46876 35 5 C 1S 0.01961 -0.01825 -0.00701 -0.00065 -0.02842 36 2S 0.04792 0.14568 0.17310 -0.37232 0.38833 37 2PX -0.42899 0.35316 -0.10173 -0.02394 0.40840 38 2PY -0.04542 -0.43572 0.22167 0.15425 -0.30277 39 2PZ 0.13117 -0.19717 0.13971 -0.05991 -0.22620 40 3S -0.98984 1.20825 -1.44160 0.95623 -0.96948 41 3PX 2.17433 -1.38546 1.20678 0.19851 -1.00824 42 3PY 0.23099 2.26959 -0.49142 -0.65449 0.75493 43 3PZ -0.51215 1.01981 -0.70927 -0.07146 0.56275 44 4XX -0.01202 -0.01981 0.01105 -0.05589 0.00273 45 4YY 0.00878 0.09355 -0.03885 -0.01316 0.01621 46 4ZZ -0.00378 -0.01069 0.00589 0.01477 0.02432 47 4XY -0.01141 0.00208 0.01119 0.00636 0.07525 48 4XZ -0.00307 0.01595 0.01201 0.00621 0.04429 49 4YZ 0.00957 0.00242 -0.00231 -0.00517 -0.04969 50 6 H 1S 0.18786 -0.22373 0.00852 -0.12228 -0.37395 51 2S -0.90608 1.59165 -0.58251 -0.41720 1.46876 52 7 C 1S 0.00205 0.00834 -0.02251 -0.01139 0.01317 53 2S -0.03453 0.06493 0.07068 -0.12373 -0.09841 54 2PX -0.01374 -0.05316 -0.05581 0.10851 -0.00896 55 2PY -0.10927 0.17874 -0.31663 -0.24642 0.17501 56 2PZ 0.44488 0.25813 0.01782 -0.08901 0.01107 57 3S 0.67090 -0.95512 0.60310 0.17450 -0.14092 58 3PX 0.39534 0.42133 0.83061 -0.50541 0.11011 59 3PY 0.70159 -1.04779 1.35583 0.70984 -0.77343 60 3PZ -2.47895 -1.08484 -0.27825 0.22594 0.03642 61 4XX 0.03399 0.00082 0.03587 -0.00382 -0.01840 62 4YY 0.01675 -0.00298 -0.02848 0.02966 0.02785 63 4ZZ -0.03581 -0.00318 0.00152 -0.04862 -0.02591 64 4XY 0.02050 -0.01980 0.01351 -0.03311 -0.00808 65 4XZ -0.01962 0.01075 -0.02142 -0.00553 -0.00054 66 4YZ -0.02527 0.02138 -0.00169 0.02289 0.01019 67 8 H 1S 0.03773 0.05341 -0.18463 -0.02836 0.18559 68 2S 0.19719 -0.43614 0.79588 0.28700 -0.62510 69 9 C 1S 0.00153 -0.01388 0.01614 0.00603 0.01255 70 2S 0.02843 0.09856 -0.06779 -0.29109 -0.13012 71 2PX 0.12664 -0.41771 -0.55677 -0.32192 0.18199 72 2PY 0.33383 0.13665 0.02184 -0.07269 -0.10158 73 2PZ -0.23423 -0.04857 -0.14635 -0.07572 -0.12675 74 3S -0.18578 -0.66741 0.35383 0.37376 0.39188 75 3PX -0.43239 1.23449 1.81113 0.64548 -0.39316 76 3PY -1.77302 -0.66873 -0.30187 0.24332 0.12705 77 3PZ 1.42932 0.60943 0.33694 0.45961 0.15035 78 4XX 0.00179 0.00373 0.01092 -0.01338 0.00591 79 4YY 0.03144 0.01586 -0.00070 -0.03233 -0.01566 80 4ZZ -0.03027 -0.03729 0.00772 0.00185 0.01090 81 4XY -0.00637 0.01347 0.01069 0.04337 -0.01911 82 4XZ -0.02628 0.03377 0.01090 0.05964 -0.01765 83 4YZ 0.01124 0.00040 0.01370 0.08288 0.04898 84 10 H 1S -0.11619 0.10041 0.17318 0.26793 0.05821 85 2S 0.25373 -0.62306 -1.05285 -0.93403 0.03483 86 11 H 1S 0.04579 -0.18304 -0.03138 -0.14312 0.15168 87 2S -0.29095 0.86869 0.80391 0.25518 -0.49381 88 12 C 1S -0.00153 0.01388 -0.01614 0.00603 0.01255 89 2S -0.02843 -0.09856 0.06779 -0.29109 -0.13012 90 2PX -0.12664 0.41771 0.55677 -0.32192 0.18199 91 2PY 0.33383 0.13665 0.02184 0.07269 0.10158 92 2PZ 0.23423 0.04857 0.14635 -0.07572 -0.12675 93 3S 0.18578 0.66741 -0.35383 0.37376 0.39188 94 3PX 0.43239 -1.23449 -1.81113 0.64548 -0.39316 95 3PY -1.77302 -0.66873 -0.30187 -0.24332 -0.12705 96 3PZ -1.42932 -0.60943 -0.33694 0.45961 0.15035 97 4XX -0.00179 -0.00373 -0.01092 -0.01338 0.00591 98 4YY -0.03144 -0.01586 0.00070 -0.03233 -0.01566 99 4ZZ 0.03027 0.03729 -0.00772 0.00185 0.01090 100 4XY -0.00637 0.01347 0.01069 -0.04337 0.01911 101 4XZ 0.02628 -0.03377 -0.01090 0.05964 -0.01765 102 4YZ 0.01124 0.00040 0.01370 -0.08288 -0.04898 103 13 H 1S 0.11619 -0.10041 -0.17318 0.26793 0.05821 104 2S -0.25373 0.62306 1.05285 -0.93403 0.03483 105 14 H 1S -0.04579 0.18304 0.03138 -0.14312 0.15168 106 2S 0.29095 -0.86869 -0.80391 0.25518 -0.49381 107 15 C 1S 0.00000 0.00000 0.00000 0.04525 0.02300 108 2S 0.00000 0.00000 0.00000 0.14865 -0.15169 109 2PX 0.00000 0.00000 0.00000 -0.01826 0.20529 110 2PY -0.02733 0.01477 0.05104 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.20519 0.04651 112 3S 0.00000 0.00000 0.00000 -0.25000 0.34630 113 3PX 0.00000 0.00000 0.00000 0.28561 -0.43454 114 3PY 0.09056 -0.00375 -0.05824 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.28274 -0.23642 116 4XX 0.00000 0.00000 0.00000 0.00338 0.03106 117 4YY 0.00000 0.00000 0.00000 0.03158 -0.00685 118 4ZZ 0.00000 0.00000 0.00000 0.05541 -0.00413 119 4XY 0.00380 0.01179 -0.00074 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.01315 0.00649 121 4YZ -0.02507 -0.00957 -0.02466 0.00000 0.00000 122 16 C 1S 0.01632 0.00065 -0.02093 -0.01319 -0.00671 123 2S -0.14798 -0.10046 0.23412 0.14189 0.06055 124 2PX -0.10365 0.00019 -0.02277 0.00154 -0.02373 125 2PY -0.13453 -0.12154 0.11045 0.10064 0.03549 126 2PZ 0.06792 0.13272 -0.21773 -0.23709 -0.14448 127 3S 0.55304 -0.14876 0.03945 -0.61018 -0.02769 128 3PX 0.91142 0.26051 0.09620 -0.19678 0.03724 129 3PY 0.64323 0.51592 -0.86642 -0.15644 -0.07599 130 3PZ -0.33381 -0.77128 0.82647 0.24298 0.45948 131 4XX 0.02070 -0.01794 0.06125 -0.01481 0.01394 132 4YY -0.01579 -0.01356 0.02416 0.02513 0.01476 133 4ZZ -0.00059 -0.00470 -0.05308 -0.02202 -0.02152 134 4XY 0.01162 0.00531 -0.01026 -0.04692 -0.02496 135 4XZ 0.01280 -0.00198 -0.00167 0.03318 0.01169 136 4YZ 0.00303 -0.00192 0.01429 0.02823 0.01069 137 17 C 1S -0.01632 -0.00065 0.02093 -0.01319 -0.00671 138 2S 0.14798 0.10046 -0.23412 0.14189 0.06055 139 2PX 0.10365 -0.00019 0.02277 0.00154 -0.02373 140 2PY -0.13453 -0.12154 0.11045 -0.10064 -0.03549 141 2PZ -0.06792 -0.13272 0.21772 -0.23709 -0.14448 142 3S -0.55304 0.14876 -0.03945 -0.61018 -0.02769 143 3PX -0.91142 -0.26051 -0.09620 -0.19678 0.03724 144 3PY 0.64323 0.51592 -0.86642 0.15644 0.07599 145 3PZ 0.33381 0.77128 -0.82646 0.24298 0.45948 146 4XX -0.02070 0.01794 -0.06125 -0.01481 0.01394 147 4YY 0.01579 0.01356 -0.02416 0.02513 0.01476 148 4ZZ 0.00059 0.00470 0.05308 -0.02202 -0.02152 149 4XY 0.01162 0.00531 -0.01026 0.04692 0.02496 150 4XZ -0.01280 0.00198 0.00167 0.03318 0.01169 151 4YZ 0.00303 -0.00192 0.01429 -0.02823 -0.01069 152 18 H 1S 0.00000 0.00000 0.00000 0.23245 0.22347 153 2S 0.00000 0.00000 0.00000 0.21659 -0.56806 154 19 H 1S 0.09477 0.10005 -0.29301 -0.21913 -0.11289 155 2S -0.37230 -0.54482 0.98641 0.47066 0.41647 156 20 H 1S -0.09477 -0.10005 0.29301 -0.21913 -0.11289 157 2S 0.37230 0.54482 -0.98641 0.47066 0.41647 158 21 H 1S 0.00000 0.00000 0.00000 0.38375 0.12102 159 2S 0.00000 0.00000 0.00000 -0.39266 0.12257 160 22 O 1S 0.00002 0.00394 -0.00838 0.00374 0.00482 161 2S 0.05858 0.01930 -0.01436 0.14645 0.05327 162 2PX 0.02897 0.01897 -0.05676 -0.12603 -0.05977 163 2PY -0.08761 -0.04844 -0.04708 0.07684 0.02729 164 2PZ 0.02080 0.01350 -0.12406 0.10912 0.09653 165 3S -0.25458 -0.21276 0.09287 -0.26239 -0.19507 166 3PX -0.06847 -0.11682 0.14765 0.07080 0.03294 167 3PY 0.03043 0.00017 0.14313 -0.10197 -0.05900 168 3PZ 0.03679 -0.02217 0.17700 -0.15025 -0.09145 169 4XX 0.01475 0.01145 -0.00999 0.04522 0.01264 170 4YY 0.00091 -0.00544 -0.01256 0.03737 0.02017 171 4ZZ 0.03348 0.01903 -0.00331 0.04901 0.02182 172 4XY 0.00011 -0.00239 0.01946 -0.03540 0.00194 173 4XZ -0.00787 -0.00221 0.03201 -0.01145 0.00067 174 4YZ 0.01223 0.00209 0.01516 0.00456 0.00811 175 23 O 1S -0.00002 -0.00394 0.00838 0.00374 0.00482 176 2S -0.05858 -0.01930 0.01436 0.14645 0.05327 177 2PX -0.02897 -0.01897 0.05676 -0.12603 -0.05977 178 2PY -0.08761 -0.04844 -0.04708 -0.07684 -0.02729 179 2PZ -0.02080 -0.01350 0.12406 0.10912 0.09653 180 3S 0.25458 0.21276 -0.09287 -0.26239 -0.19507 181 3PX 0.06847 0.11682 -0.14765 0.07080 0.03294 182 3PY 0.03043 0.00017 0.14313 0.10197 0.05900 183 3PZ -0.03679 0.02217 -0.17700 -0.15025 -0.09145 184 4XX -0.01475 -0.01145 0.00999 0.04522 0.01264 185 4YY -0.00091 0.00544 0.01256 0.03737 0.02017 186 4ZZ -0.03348 -0.01903 0.00331 0.04901 0.02182 187 4XY 0.00011 -0.00239 0.01946 0.03540 -0.00194 188 4XZ 0.00787 0.00221 -0.03201 -0.01145 0.00067 189 4YZ 0.01223 0.00209 0.01516 -0.00456 -0.00811 96 97 98 99 100 V V V V V Eigenvalues -- 0.86754 0.88028 0.89900 0.91603 0.92073 1 1 C 1S -0.02952 0.01539 -0.01321 -0.00800 0.00130 2 2S 0.39067 -0.20120 -0.00055 -0.00686 0.03539 3 2PX 0.00823 -0.04000 0.05608 0.05267 -0.17704 4 2PY 0.49437 -0.15515 0.21029 0.10771 -0.03907 5 2PZ -0.07811 -0.09012 -0.04711 -0.07719 0.04367 6 3S -0.82576 0.43776 -0.11504 0.12670 -0.22897 7 3PX 0.38253 1.59849 -0.15595 -0.01639 1.72230 8 3PY -1.07449 0.41129 -0.63340 -0.33547 -0.01493 9 3PZ 0.22419 0.29483 0.57826 0.37371 -0.49192 10 4XX 0.06878 -0.02132 -0.00096 0.01886 0.02359 11 4YY -0.11073 0.02926 0.01744 0.00068 0.02516 12 4ZZ 0.06435 -0.02015 -0.02784 -0.01916 -0.05042 13 4XY -0.00317 -0.01884 0.01551 -0.00710 0.03876 14 4XZ -0.01744 -0.04952 -0.00838 -0.01818 -0.08195 15 4YZ 0.00882 -0.00820 -0.02008 -0.00925 -0.02893 16 2 H 1S -0.43976 0.11322 -0.08869 -0.07566 0.03723 17 2S 1.38447 -0.52755 0.38245 0.23091 -0.12603 18 3 C 1S 0.00142 -0.00009 -0.00345 0.00544 0.00066 19 2S 0.09723 0.05395 -0.24842 -0.13515 0.43861 20 2PX 0.05927 -0.25618 0.07063 -0.24353 0.09654 21 2PY 0.16181 -0.18801 -0.06693 -0.14977 0.11892 22 2PZ -0.09851 0.04499 -0.05195 0.11419 -0.06423 23 3S -0.00083 -0.43394 0.58996 0.59582 -1.37051 24 3PX 0.04670 1.23284 -0.00138 0.54711 0.44185 25 3PY -0.67548 -0.13813 0.38530 0.46196 -0.95838 26 3PZ -0.02204 -0.61845 0.04061 -0.24394 -0.32754 27 4XX -0.01196 0.02392 0.00271 0.01510 0.00443 28 4YY 0.04539 -0.03113 -0.01201 0.00833 0.03323 29 4ZZ -0.00541 -0.01235 -0.02224 -0.05565 0.02944 30 4XY -0.03227 0.01155 -0.00849 0.02595 -0.01351 31 4XZ 0.00452 -0.00680 0.04720 -0.01211 0.01373 32 4YZ 0.02060 -0.00048 0.03096 0.00925 0.00937 33 4 H 1S -0.06271 0.09065 -0.13191 0.09994 -0.20825 34 2S 0.31051 -0.64828 -0.10662 -0.72412 0.55129 35 5 C 1S -0.00142 0.00009 -0.00345 0.00544 -0.00066 36 2S -0.09723 -0.05395 -0.24842 -0.13515 -0.43861 37 2PX -0.05927 0.25618 0.07063 -0.24353 -0.09654 38 2PY 0.16181 -0.18801 0.06693 0.14977 0.11892 39 2PZ 0.09851 -0.04499 -0.05195 0.11419 0.06423 40 3S 0.00083 0.43394 0.58996 0.59582 1.37051 41 3PX -0.04670 -1.23284 -0.00138 0.54711 -0.44185 42 3PY -0.67548 -0.13813 -0.38530 -0.46196 -0.95838 43 3PZ 0.02204 0.61845 0.04061 -0.24394 0.32754 44 4XX 0.01196 -0.02392 0.00271 0.01510 -0.00443 45 4YY -0.04539 0.03113 -0.01201 0.00833 -0.03323 46 4ZZ 0.00541 0.01235 -0.02224 -0.05565 -0.02944 47 4XY -0.03227 0.01155 0.00849 -0.02595 -0.01351 48 4XZ -0.00452 0.00680 0.04720 -0.01211 -0.01373 49 4YZ 0.02060 -0.00048 -0.03096 -0.00925 0.00937 50 6 H 1S 0.06271 -0.09065 -0.13191 0.09994 0.20825 51 2S -0.31051 0.64828 -0.10662 -0.72412 -0.55129 52 7 C 1S 0.02952 -0.01539 -0.01321 -0.00800 -0.00130 53 2S -0.39067 0.20120 -0.00055 -0.00686 -0.03539 54 2PX -0.00823 0.04000 0.05608 0.05267 0.17704 55 2PY 0.49437 -0.15515 -0.21029 -0.10771 -0.03907 56 2PZ 0.07811 0.09012 -0.04711 -0.07719 -0.04368 57 3S 0.82576 -0.43776 -0.11504 0.12670 0.22897 58 3PX -0.38253 -1.59849 -0.15595 -0.01639 -1.72230 59 3PY -1.07449 0.41129 0.63340 0.33547 -0.01493 60 3PZ -0.22419 -0.29483 0.57826 0.37371 0.49193 61 4XX -0.06878 0.02132 -0.00096 0.01886 -0.02359 62 4YY 0.11073 -0.02926 0.01744 0.00068 -0.02516 63 4ZZ -0.06435 0.02015 -0.02784 -0.01916 0.05042 64 4XY -0.00317 -0.01884 -0.01551 0.00710 0.03876 65 4XZ 0.01744 0.04952 -0.00838 -0.01818 0.08195 66 4YZ 0.00882 -0.00820 0.02008 0.00925 -0.02893 67 8 H 1S 0.43976 -0.11322 -0.08869 -0.07566 -0.03723 68 2S -1.38447 0.52755 0.38245 0.23091 0.12603 69 9 C 1S 0.00606 0.00286 0.01034 0.01093 0.00767 70 2S 0.01657 -0.10388 0.07682 0.06288 -0.24934 71 2PX -0.12123 0.29719 0.20610 0.45757 -0.23659 72 2PY 0.15450 0.03539 0.00378 0.02229 -0.14494 73 2PZ 0.04926 -0.18557 0.01069 0.03901 -0.12765 74 3S -0.12184 0.33107 -0.54010 -0.47645 0.65883 75 3PX 0.22963 -1.13288 -0.52907 -0.60844 0.06864 76 3PY -0.44983 -0.05308 -0.13658 -0.16265 0.72062 77 3PZ 0.07010 0.72303 0.14062 0.08349 0.00300 78 4XX 0.01077 -0.00428 0.02174 0.03276 -0.00679 79 4YY 0.01369 -0.00462 -0.00934 -0.01148 -0.02498 80 4ZZ -0.01482 0.00102 0.00112 -0.00378 0.00706 81 4XY 0.01189 0.00275 0.02247 -0.08689 0.03500 82 4XZ 0.03320 0.05020 -0.01706 -0.01920 0.10288 83 4YZ -0.03463 0.01878 0.04229 0.02326 0.02261 84 10 H 1S 0.10174 0.04454 0.17233 -0.17476 0.41368 85 2S -0.11642 0.03303 0.21569 0.58406 -0.87981 86 11 H 1S -0.08670 -0.08202 0.10478 0.37890 -0.17613 87 2S 0.35611 -0.68266 -0.30327 -0.59593 0.07872 88 12 C 1S -0.00606 -0.00286 0.01034 0.01093 -0.00767 89 2S -0.01657 0.10388 0.07682 0.06288 0.24934 90 2PX 0.12123 -0.29719 0.20610 0.45757 0.23659 91 2PY 0.15450 0.03539 -0.00378 -0.02229 -0.14494 92 2PZ -0.04926 0.18557 0.01069 0.03901 0.12765 93 3S 0.12184 -0.33107 -0.54010 -0.47645 -0.65883 94 3PX -0.22963 1.13288 -0.52907 -0.60844 -0.06864 95 3PY -0.44983 -0.05308 0.13658 0.16265 0.72062 96 3PZ -0.07010 -0.72303 0.14062 0.08349 -0.00300 97 4XX -0.01077 0.00428 0.02174 0.03276 0.00679 98 4YY -0.01369 0.00462 -0.00934 -0.01148 0.02498 99 4ZZ 0.01482 -0.00102 0.00112 -0.00378 -0.00706 100 4XY 0.01189 0.00275 -0.02247 0.08689 0.03500 101 4XZ -0.03320 -0.05020 -0.01706 -0.01920 -0.10288 102 4YZ -0.03463 0.01878 -0.04229 -0.02326 0.02261 103 13 H 1S -0.10174 -0.04454 0.17233 -0.17476 -0.41368 104 2S 0.11642 -0.03303 0.21569 0.58406 0.87981 105 14 H 1S 0.08670 0.08202 0.10478 0.37890 0.17613 106 2S -0.35611 0.68266 -0.30327 -0.59593 -0.07872 107 15 C 1S 0.00000 0.00000 0.01634 0.00514 0.00000 108 2S 0.00000 0.00000 0.22710 -0.34394 0.00000 109 2PX 0.00000 0.00000 0.21581 0.37580 0.00000 110 2PY 0.02996 0.00625 0.00000 0.00000 -0.02374 111 2PZ 0.00000 0.00000 0.09294 0.10718 0.00000 112 3S 0.00000 0.00000 -0.36185 1.04087 0.00000 113 3PX 0.00000 0.00000 -0.22559 -0.86539 0.00000 114 3PY -0.03894 -0.06011 0.00000 0.00000 -0.05495 115 3PZ 0.00000 0.00000 -0.20756 -0.58765 0.00000 116 4XX 0.00000 0.00000 0.02658 -0.01444 0.00000 117 4YY 0.00000 0.00000 0.04589 0.00616 0.00000 118 4ZZ 0.00000 0.00000 -0.01519 -0.00542 0.00000 119 4XY 0.00091 0.00894 0.00000 0.00000 -0.00059 120 4XZ 0.00000 0.00000 -0.01892 0.01152 0.00000 121 4YZ 0.01453 -0.01386 0.00000 0.00000 0.00392 122 16 C 1S -0.00785 -0.02769 -0.00374 -0.00457 -0.00086 123 2S 0.18252 0.07257 -0.55885 0.13190 -0.32129 124 2PX -0.07877 -0.04871 -0.07615 -0.10233 -0.05681 125 2PY 0.10482 -0.03886 -0.22832 0.03276 -0.22350 126 2PZ -0.31617 -0.57020 0.47506 -0.30492 0.02356 127 3S -0.35704 0.37924 1.32825 -0.45378 1.12175 128 3PX 0.37604 0.72493 0.09142 0.33332 0.20764 129 3PY -0.17088 0.30595 0.63582 -0.10967 1.04647 130 3PZ 0.99303 2.28324 -1.09080 0.33504 0.98086 131 4XX 0.01340 0.00900 -0.07629 -0.03135 -0.04056 132 4YY 0.01665 0.00334 -0.03241 0.03081 -0.02836 133 4ZZ -0.01775 0.00054 0.00420 0.00370 0.06008 134 4XY 0.02822 -0.00620 -0.04144 -0.02656 -0.00443 135 4XZ 0.00506 0.00105 0.03740 0.01394 -0.00019 136 4YZ 0.03141 0.01024 -0.02679 0.05495 -0.03509 137 17 C 1S 0.00785 0.02769 -0.00374 -0.00457 0.00086 138 2S -0.18252 -0.07257 -0.55885 0.13190 0.32129 139 2PX 0.07877 0.04871 -0.07615 -0.10233 0.05681 140 2PY 0.10482 -0.03886 0.22832 -0.03276 -0.22350 141 2PZ 0.31617 0.57020 0.47506 -0.30492 -0.02356 142 3S 0.35704 -0.37924 1.32825 -0.45377 -1.12175 143 3PX -0.37604 -0.72493 0.09142 0.33332 -0.20764 144 3PY -0.17088 0.30595 -0.63582 0.10967 1.04647 145 3PZ -0.99303 -2.28324 -1.09080 0.33504 -0.98086 146 4XX -0.01340 -0.00900 -0.07629 -0.03135 0.04056 147 4YY -0.01665 -0.00334 -0.03241 0.03081 0.02836 148 4ZZ 0.01775 -0.00054 0.00420 0.00370 -0.06008 149 4XY 0.02822 -0.00620 0.04144 0.02656 -0.00443 150 4XZ -0.00506 -0.00105 0.03740 0.01394 0.00019 151 4YZ 0.03141 0.01024 0.02679 -0.05495 -0.03509 152 18 H 1S 0.00000 0.00000 0.25529 0.10847 0.00000 153 2S 0.00000 0.00000 -0.23056 -0.95690 0.00000 154 19 H 1S -0.15403 -0.17388 0.21351 -0.22449 0.38925 155 2S 0.88442 1.26091 -1.26804 0.54329 -0.40078 156 20 H 1S 0.15403 0.17388 0.21351 -0.22449 -0.38925 157 2S -0.88443 -1.26091 -1.26804 0.54329 0.40078 158 21 H 1S 0.00000 0.00000 -0.07485 0.09594 0.00000 159 2S 0.00000 0.00000 0.39031 0.22222 0.00000 160 22 O 1S 0.00185 -0.00340 -0.00124 -0.00188 -0.00536 161 2S -0.04217 0.07503 0.05195 -0.01174 -0.10929 162 2PX 0.04206 0.05487 -0.14080 -0.04531 -0.00602 163 2PY 0.05450 -0.05100 0.05686 0.10045 0.00060 164 2PZ 0.05566 0.09322 0.05711 0.03693 0.12883 165 3S 0.00067 0.07882 -0.01540 0.07692 0.53261 166 3PX -0.02852 0.14425 0.21577 0.26104 0.23294 167 3PY -0.03915 0.03887 0.06969 -0.12868 -0.05040 168 3PZ 0.05424 0.10343 0.05802 -0.08213 -0.13414 169 4XX -0.00663 0.03521 0.00501 0.01713 -0.01325 170 4YY -0.00694 0.01700 0.02712 -0.03275 -0.05750 171 4ZZ -0.02411 0.01538 0.01652 -0.00525 -0.01611 172 4XY -0.00055 0.01505 -0.02127 -0.00846 -0.00994 173 4XZ 0.02159 -0.01524 0.00026 0.00238 -0.01773 174 4YZ 0.00724 0.00105 0.02072 0.01061 -0.01203 175 23 O 1S -0.00185 0.00340 -0.00124 -0.00188 0.00536 176 2S 0.04217 -0.07503 0.05195 -0.01174 0.10929 177 2PX -0.04206 -0.05487 -0.14080 -0.04531 0.00602 178 2PY 0.05450 -0.05100 -0.05686 -0.10045 0.00060 179 2PZ -0.05566 -0.09322 0.05711 0.03693 -0.12883 180 3S -0.00067 -0.07882 -0.01540 0.07692 -0.53261 181 3PX 0.02852 -0.14425 0.21577 0.26104 -0.23294 182 3PY -0.03915 0.03887 -0.06969 0.12868 -0.05040 183 3PZ -0.05424 -0.10343 0.05802 -0.08213 0.13414 184 4XX 0.00663 -0.03521 0.00501 0.01713 0.01325 185 4YY 0.00694 -0.01700 0.02712 -0.03275 0.05750 186 4ZZ 0.02411 -0.01538 0.01652 -0.00525 0.01611 187 4XY -0.00055 0.01505 0.02127 0.00846 -0.00994 188 4XZ -0.02159 0.01524 0.00026 0.00238 0.01773 189 4YZ 0.00724 0.00105 -0.02072 -0.01061 -0.01203 101 102 103 104 105 V V V V V Eigenvalues -- 0.93371 0.94089 0.94859 0.96365 1.02682 1 1 C 1S 0.00346 0.00162 0.00157 -0.00762 -0.00264 2 2S -0.15039 0.17511 -0.25187 -0.63637 -0.00588 3 2PX -0.07026 -0.09303 -0.11061 0.01494 0.01717 4 2PY -0.40188 0.05146 -0.16402 -0.41090 -0.13023 5 2PZ 0.00585 0.03661 0.02774 0.00398 0.01713 6 3S 0.29639 0.06696 1.30752 1.75724 0.13076 7 3PX 0.47605 0.00314 0.77723 -0.13315 -0.36301 8 3PY 0.96415 -0.37472 0.33411 0.35630 -0.10179 9 3PZ 0.11506 -0.00063 -0.33504 -0.08851 -0.03702 10 4XX -0.01094 0.01813 -0.00410 -0.08431 -0.00709 11 4YY -0.01497 0.00985 -0.01472 0.06240 0.01254 12 4ZZ -0.00937 0.01288 0.01729 -0.06868 -0.01721 13 4XY -0.02861 0.02558 0.02671 0.02931 0.00515 14 4XZ 0.02538 -0.02921 -0.02478 -0.01306 0.00060 15 4YZ -0.00217 -0.00149 -0.00989 -0.00197 0.00252 16 2 H 1S 0.11563 0.07572 0.07926 0.48465 0.13523 17 2S -0.73215 0.21941 -0.44295 -1.12731 -0.10774 18 3 C 1S 0.00681 0.00274 0.00053 -0.00440 -0.00749 19 2S -0.12719 0.21834 0.01050 -0.19774 -0.16362 20 2PX -0.15793 -0.03663 -0.01883 -0.06290 -0.08583 21 2PY -0.05619 -0.00651 0.20260 -0.15169 -0.09440 22 2PZ 0.03529 0.02107 0.03793 0.06144 0.05571 23 3S 0.08511 -0.27602 0.25316 0.38869 0.62373 24 3PX 0.11495 0.18431 0.65924 0.27068 0.12893 25 3PY -0.20430 0.14460 -1.20573 0.31252 0.34192 26 3PZ -0.02486 -0.09664 -0.44337 -0.16104 -0.02769 27 4XX 0.02460 0.00141 -0.02756 -0.01966 -0.00750 28 4YY -0.02368 0.03245 0.03685 -0.00440 -0.00811 29 4ZZ -0.00979 -0.01183 -0.00540 -0.02135 -0.01639 30 4XY 0.05467 -0.01931 -0.00934 0.02527 -0.00988 31 4XZ -0.01797 0.01157 0.02668 0.01305 0.01236 32 4YZ -0.00347 0.00880 0.00376 -0.02570 0.00428 33 4 H 1S 0.25600 -0.10647 -0.14773 -0.01744 -0.01561 34 2S -0.28435 0.01405 0.15235 -0.38044 -0.28996 35 5 C 1S 0.00681 0.00274 -0.00053 -0.00440 -0.00749 36 2S -0.12719 0.21834 -0.01050 -0.19774 -0.16362 37 2PX -0.15793 -0.03663 0.01883 -0.06290 -0.08583 38 2PY 0.05619 0.00651 0.20260 0.15169 0.09440 39 2PZ 0.03529 0.02107 -0.03793 0.06144 0.05571 40 3S 0.08511 -0.27602 -0.25316 0.38869 0.62373 41 3PX 0.11495 0.18431 -0.65924 0.27068 0.12893 42 3PY 0.20430 -0.14460 -1.20573 -0.31252 -0.34192 43 3PZ -0.02486 -0.09664 0.44337 -0.16104 -0.02769 44 4XX 0.02460 0.00141 0.02756 -0.01966 -0.00750 45 4YY -0.02368 0.03245 -0.03685 -0.00440 -0.00811 46 4ZZ -0.00979 -0.01183 0.00540 -0.02135 -0.01639 47 4XY -0.05467 0.01931 -0.00934 -0.02527 0.00988 48 4XZ -0.01797 0.01157 -0.02668 0.01305 0.01236 49 4YZ 0.00347 -0.00880 0.00376 0.02570 -0.00428 50 6 H 1S 0.25600 -0.10647 0.14773 -0.01744 -0.01561 51 2S -0.28434 0.01405 -0.15235 -0.38044 -0.28996 52 7 C 1S 0.00346 0.00162 -0.00157 -0.00762 -0.00264 53 2S -0.15039 0.17511 0.25187 -0.63637 -0.00588 54 2PX -0.07026 -0.09303 0.11061 0.01494 0.01717 55 2PY 0.40188 -0.05146 -0.16402 0.41090 0.13023 56 2PZ 0.00585 0.03661 -0.02774 0.00398 0.01713 57 3S 0.29639 0.06696 -1.30752 1.75725 0.13076 58 3PX 0.47605 0.00314 -0.77723 -0.13315 -0.36301 59 3PY -0.96415 0.37472 0.33411 -0.35630 0.10179 60 3PZ 0.11506 -0.00063 0.33504 -0.08851 -0.03702 61 4XX -0.01094 0.01813 0.00410 -0.08431 -0.00709 62 4YY -0.01497 0.00985 0.01472 0.06240 0.01254 63 4ZZ -0.00937 0.01288 -0.01729 -0.06868 -0.01721 64 4XY 0.02861 -0.02558 0.02671 -0.02931 -0.00515 65 4XZ 0.02538 -0.02921 0.02478 -0.01306 0.00060 66 4YZ 0.00217 0.00149 -0.00989 0.00197 -0.00252 67 8 H 1S 0.11563 0.07572 -0.07926 0.48465 0.13523 68 2S -0.73215 0.21941 0.44295 -1.12731 -0.10774 69 9 C 1S 0.00530 0.00998 -0.02915 -0.00926 0.00239 70 2S -0.28442 0.41209 0.61324 0.34498 -0.44606 71 2PX -0.01097 -0.15622 -0.10426 0.06934 -0.07679 72 2PY -0.08522 0.02604 0.21333 0.00101 -0.27713 73 2PZ -0.21573 0.02171 0.26607 0.12300 -0.33414 74 3S 0.50691 -0.86717 -1.21801 -0.73995 1.44960 75 3PX -0.07554 0.30143 -0.03290 -0.07777 0.15901 76 3PY -0.10208 -0.13529 -0.41977 -0.03091 0.58833 77 3PZ 0.09682 -0.06056 -0.45220 -0.07434 0.66980 78 4XX 0.03893 0.00185 -0.05499 -0.04879 0.00461 79 4YY -0.06702 0.04174 0.04368 0.07465 -0.04746 80 4ZZ -0.02329 0.03042 0.07048 0.01201 -0.01871 81 4XY 0.07135 -0.01624 0.01815 -0.00738 -0.10198 82 4XZ 0.00159 0.01328 0.02410 0.00427 -0.01718 83 4YZ -0.00802 -0.00243 -0.01629 0.01048 0.04345 84 10 H 1S 0.32048 0.03975 -0.33364 -0.22391 0.10541 85 2S -0.42342 0.08220 0.72449 0.40861 -0.69987 86 11 H 1S 0.06425 0.00835 -0.54150 -0.18414 0.43425 87 2S -0.04246 0.47527 0.98442 0.28300 -1.18241 88 12 C 1S 0.00530 0.00998 0.02915 -0.00926 0.00239 89 2S -0.28442 0.41209 -0.61324 0.34498 -0.44606 90 2PX -0.01097 -0.15622 0.10426 0.06934 -0.07679 91 2PY 0.08522 -0.02604 0.21333 -0.00101 0.27713 92 2PZ -0.21573 0.02171 -0.26607 0.12301 -0.33414 93 3S 0.50691 -0.86717 1.21801 -0.73995 1.44960 94 3PX -0.07554 0.30143 0.03290 -0.07777 0.15901 95 3PY 0.10208 0.13529 -0.41977 0.03091 -0.58833 96 3PZ 0.09682 -0.06056 0.45220 -0.07434 0.66980 97 4XX 0.03893 0.00185 0.05499 -0.04879 0.00461 98 4YY -0.06702 0.04174 -0.04368 0.07465 -0.04746 99 4ZZ -0.02329 0.03042 -0.07048 0.01201 -0.01871 100 4XY -0.07135 0.01624 0.01815 0.00738 0.10198 101 4XZ 0.00159 0.01328 -0.02410 0.00427 -0.01718 102 4YZ 0.00802 0.00243 -0.01629 -0.01048 -0.04345 103 13 H 1S 0.32048 0.03975 0.33364 -0.22391 0.10541 104 2S -0.42342 0.08220 -0.72449 0.40861 -0.69987 105 14 H 1S 0.06425 0.00835 0.54150 -0.18414 0.43425 106 2S -0.04246 0.47527 -0.98442 0.28300 -1.18241 107 15 C 1S -0.00064 0.00674 0.00000 0.02489 -0.00025 108 2S -0.76685 -0.53883 0.00000 0.46004 0.43824 109 2PX 0.22598 0.17524 0.00000 -0.03263 -0.33665 110 2PY 0.00000 0.00000 0.04328 0.00000 0.00000 111 2PZ -0.17372 -0.37109 0.00000 -0.01541 0.07568 112 3S 1.84134 1.74053 0.00000 -0.90917 -1.36882 113 3PX -0.61686 0.47777 0.00000 0.19045 1.12183 114 3PY 0.00000 0.00000 -0.19380 0.00000 0.00000 115 3PZ 0.45606 0.33289 0.00000 0.02956 -0.39275 116 4XX -0.02019 0.00053 0.00000 0.00307 0.09495 117 4YY -0.11439 0.02150 0.00000 0.07034 0.07458 118 4ZZ 0.05370 -0.02037 0.00000 0.01822 -0.11484 119 4XY 0.00000 0.00000 0.04743 0.00000 0.00000 120 4XZ -0.05317 0.07391 0.00000 0.00674 0.02781 121 4YZ 0.00000 0.00000 0.04467 0.00000 0.00000 122 16 C 1S -0.01385 0.00985 -0.00421 -0.00337 0.00419 123 2S -0.27687 0.19713 0.00884 0.04457 0.07587 124 2PX 0.05761 -0.13442 0.02033 0.03754 0.01523 125 2PY -0.06338 0.00920 -0.02055 -0.09390 0.00973 126 2PZ 0.10803 0.17966 0.01417 0.00923 0.02699 127 3S 0.87409 -0.19321 0.06043 -0.28307 -0.24224 128 3PX 0.23652 0.02129 -0.20980 -0.26994 -0.12564 129 3PY 0.09922 -0.09737 0.06782 0.00590 -0.08800 130 3PZ 0.00753 -0.26199 0.00646 -0.13154 -0.07882 131 4XX -0.01478 0.04790 0.00100 -0.02581 0.02193 132 4YY -0.02392 -0.01833 -0.00035 0.01810 -0.01890 133 4ZZ -0.01367 0.02618 -0.00909 -0.00986 0.01356 134 4XY 0.09394 -0.05912 -0.00120 -0.07653 -0.00158 135 4XZ -0.03418 -0.01570 0.02351 0.03908 -0.01450 136 4YZ 0.00900 0.01673 -0.01262 -0.02240 -0.00912 137 17 C 1S -0.01385 0.00985 0.00421 -0.00337 0.00419 138 2S -0.27687 0.19713 -0.00884 0.04457 0.07587 139 2PX 0.05761 -0.13442 -0.02033 0.03754 0.01523 140 2PY 0.06338 -0.00920 -0.02055 0.09390 -0.00973 141 2PZ 0.10803 0.17966 -0.01417 0.00923 0.02699 142 3S 0.87409 -0.19321 -0.06043 -0.28307 -0.24224 143 3PX 0.23652 0.02129 0.20980 -0.26994 -0.12564 144 3PY -0.09922 0.09737 0.06782 -0.00590 0.08800 145 3PZ 0.00753 -0.26199 -0.00646 -0.13154 -0.07882 146 4XX -0.01478 0.04790 -0.00100 -0.02581 0.02193 147 4YY -0.02392 -0.01833 0.00035 0.01810 -0.01890 148 4ZZ -0.01367 0.02618 0.00909 -0.00986 0.01356 149 4XY -0.09394 0.05912 -0.00120 0.07653 0.00158 150 4XZ -0.03418 -0.01570 -0.02351 0.03908 -0.01450 151 4YZ -0.00900 -0.01673 -0.01262 0.02240 0.00912 152 18 H 1S 0.09670 0.36468 0.00000 0.05099 0.07868 153 2S -0.78050 -0.35078 0.00000 0.36888 0.73075 154 19 H 1S 0.03735 0.09170 -0.02821 -0.01056 0.06118 155 2S -0.24190 -0.14311 -0.00508 -0.05199 -0.05180 156 20 H 1S 0.03735 0.09170 0.02821 -0.01056 0.06118 157 2S -0.24190 -0.14311 0.00508 -0.05199 -0.05180 158 21 H 1S 0.35040 0.27565 0.00000 0.04171 -0.48025 159 2S -1.06916 -0.89770 0.00000 0.12430 1.32800 160 22 O 1S -0.00706 0.01145 0.00006 0.00375 0.00460 161 2S -0.09276 -0.10071 0.02303 0.04346 -0.07594 162 2PX -0.00015 0.14328 0.13618 -0.07470 0.02479 163 2PY -0.01342 0.37356 0.00609 0.10423 0.11095 164 2PZ 0.05776 -0.13293 0.15035 0.03985 -0.13752 165 3S 0.10422 -0.13143 -0.02722 -0.03626 -0.01645 166 3PX 0.05792 -0.19042 -0.12404 0.06106 -0.15217 167 3PY 0.02520 -0.64534 -0.01497 -0.08296 -0.25701 168 3PZ -0.09128 0.06735 -0.21763 -0.03295 0.13644 169 4XX -0.05053 -0.01858 0.04105 0.01720 -0.03067 170 4YY 0.02588 -0.07066 0.00198 0.00009 -0.04169 171 4ZZ -0.07406 -0.03133 -0.03356 0.03262 0.00058 172 4XY 0.03361 0.02820 0.00240 -0.04839 0.02735 173 4XZ 0.04237 -0.02165 0.00688 -0.00706 -0.01375 174 4YZ -0.04751 0.00102 -0.00280 0.02230 0.03767 175 23 O 1S -0.00706 0.01145 -0.00006 0.00375 0.00460 176 2S -0.09276 -0.10071 -0.02303 0.04346 -0.07594 177 2PX -0.00015 0.14328 -0.13618 -0.07470 0.02479 178 2PY 0.01342 -0.37356 0.00609 -0.10423 -0.11095 179 2PZ 0.05776 -0.13293 -0.15035 0.03985 -0.13752 180 3S 0.10422 -0.13143 0.02722 -0.03626 -0.01645 181 3PX 0.05792 -0.19042 0.12404 0.06106 -0.15217 182 3PY -0.02520 0.64534 -0.01497 0.08296 0.25701 183 3PZ -0.09128 0.06735 0.21763 -0.03295 0.13644 184 4XX -0.05053 -0.01858 -0.04105 0.01720 -0.03067 185 4YY 0.02588 -0.07066 -0.00198 0.00009 -0.04169 186 4ZZ -0.07406 -0.03133 0.03356 0.03262 0.00058 187 4XY -0.03361 -0.02820 0.00240 0.04839 -0.02735 188 4XZ 0.04237 -0.02165 -0.00688 -0.00706 -0.01375 189 4YZ 0.04751 -0.00102 -0.00280 -0.02230 -0.03767 106 107 108 109 110 V V V V V Eigenvalues -- 1.03206 1.08793 1.10655 1.11224 1.16005 1 1 C 1S 0.00096 -0.02185 -0.02604 -0.00679 0.03066 2 2S 0.11662 -0.18373 -0.44441 -0.07452 0.57524 3 2PX 0.00600 0.03026 -0.07360 0.14032 0.14620 4 2PY 0.03083 -0.10369 0.06066 -0.09404 -0.01850 5 2PZ 0.11158 -0.00952 -0.00409 -0.08098 -0.09122 6 3S -0.64149 1.39507 1.38670 0.10272 -1.74373 7 3PX 0.47269 0.03316 0.18361 0.22517 -1.02423 8 3PY 0.41516 0.41409 -0.46603 0.34209 -0.29019 9 3PZ -0.41985 -0.24684 -0.32505 0.29446 0.75807 10 4XX -0.00865 0.03856 0.01794 0.01497 -0.02765 11 4YY -0.03425 -0.09638 0.00654 -0.03299 0.04539 12 4ZZ 0.03048 0.00877 -0.09069 -0.01025 0.05345 13 4XY 0.00351 0.04140 -0.04383 0.00504 -0.03220 14 4XZ -0.04479 0.00139 0.06409 -0.05375 0.07786 15 4YZ -0.01920 -0.01720 -0.08352 -0.01842 0.01279 16 2 H 1S -0.07334 -0.20404 -0.02801 -0.07874 0.26679 17 2S 0.07778 -0.06283 -0.06033 -0.15943 0.30743 18 3 C 1S 0.00051 -0.02392 -0.00050 -0.00048 -0.03955 19 2S -0.22950 -0.96308 -0.01016 -0.13616 -0.62476 20 2PX -0.06062 -0.16272 0.06332 -0.03069 0.01820 21 2PY 0.12814 0.22360 0.01374 0.02024 -0.07408 22 2PZ 0.04761 0.07434 -0.05379 0.02289 -0.04394 23 3S 1.28805 3.99522 -0.50278 0.64908 2.17458 24 3PX 0.43666 1.41109 0.17172 0.55395 -0.56133 25 3PY -1.04820 -1.92249 -0.12494 -0.27978 0.70909 26 3PZ -0.10201 -0.63352 -0.11273 -0.39102 0.30394 27 4XX -0.00217 -0.10729 -0.08989 -0.01521 -0.05747 28 4YY 0.02475 0.03073 0.00273 0.00624 -0.08521 29 4ZZ -0.03577 -0.03138 0.07820 -0.00169 0.06396 30 4XY -0.01427 -0.05732 0.02458 -0.03559 -0.02558 31 4XZ 0.02346 0.06503 -0.06343 0.00143 0.05268 32 4YZ 0.00517 0.02879 -0.03271 0.01889 0.01941 33 4 H 1S -0.02188 -0.35120 -0.03823 -0.17439 -0.10206 34 2S -0.07003 -0.55222 0.01615 -0.20414 -0.18451 35 5 C 1S -0.00051 0.02392 -0.00050 0.00048 -0.03955 36 2S 0.22950 0.96308 -0.01016 0.13616 -0.62476 37 2PX 0.06062 0.16272 0.06332 0.03069 0.01820 38 2PY 0.12814 0.22360 -0.01374 0.02024 0.07408 39 2PZ -0.04761 -0.07434 -0.05379 -0.02289 -0.04394 40 3S -1.28805 -3.99522 -0.50278 -0.64908 2.17458 41 3PX -0.43666 -1.41109 0.17172 -0.55395 -0.56133 42 3PY -1.04820 -1.92249 0.12494 -0.27978 -0.70909 43 3PZ 0.10201 0.63352 -0.11273 0.39102 0.30394 44 4XX 0.00217 0.10729 -0.08989 0.01521 -0.05747 45 4YY -0.02475 -0.03073 0.00273 -0.00624 -0.08521 46 4ZZ 0.03577 0.03138 0.07820 0.00169 0.06396 47 4XY -0.01427 -0.05732 -0.02458 -0.03559 0.02558 48 4XZ -0.02346 -0.06503 -0.06343 -0.00143 0.05268 49 4YZ 0.00517 0.02879 0.03271 0.01889 -0.01941 50 6 H 1S 0.02188 0.35120 -0.03823 0.17439 -0.10206 51 2S 0.07003 0.55222 0.01615 0.20414 -0.18451 52 7 C 1S -0.00096 0.02185 -0.02604 0.00679 0.03066 53 2S -0.11662 0.18373 -0.44441 0.07452 0.57524 54 2PX -0.00600 -0.03026 -0.07360 -0.14032 0.14620 55 2PY 0.03083 -0.10369 -0.06066 -0.09404 0.01850 56 2PZ -0.11158 0.00952 -0.00409 0.08098 -0.09122 57 3S 0.64149 -1.39507 1.38670 -0.10272 -1.74373 58 3PX -0.47269 -0.03316 0.18361 -0.22517 -1.02423 59 3PY 0.41516 0.41409 0.46603 0.34209 0.29019 60 3PZ 0.41985 0.24684 -0.32505 -0.29446 0.75807 61 4XX 0.00865 -0.03856 0.01794 -0.01497 -0.02765 62 4YY 0.03425 0.09638 0.00654 0.03299 0.04539 63 4ZZ -0.03048 -0.00877 -0.09069 0.01025 0.05345 64 4XY 0.00351 0.04140 0.04383 0.00504 0.03220 65 4XZ 0.04479 -0.00139 0.06409 0.05375 0.07786 66 4YZ -0.01920 -0.01720 0.08352 -0.01842 -0.01279 67 8 H 1S 0.07334 0.20404 -0.02801 0.07874 0.26679 68 2S -0.07778 0.06283 -0.06033 0.15943 0.30743 69 9 C 1S 0.00432 -0.01104 -0.01902 -0.00211 0.01392 70 2S 0.07900 -0.49808 -0.32962 0.12443 0.32655 71 2PX 0.03313 0.01904 0.05364 0.05203 0.14994 72 2PY 0.06328 -0.06377 0.00152 0.07954 -0.05191 73 2PZ 0.04158 -0.15034 0.05879 0.09013 -0.05991 74 3S 0.13572 1.66481 0.63025 -0.34955 -0.66880 75 3PX -0.03394 -0.12611 -0.31102 -0.08210 -0.31919 76 3PY -0.09810 -0.31456 0.19723 -0.43975 -0.01357 77 3PZ -0.31210 0.56282 0.12086 -0.12137 0.13999 78 4XX -0.01425 -0.01509 -0.05131 -0.00927 -0.00071 79 4YY 0.00419 -0.02062 -0.03762 0.01141 0.02726 80 4ZZ 0.03822 -0.02014 0.01774 0.00895 0.02246 81 4XY 0.00044 0.00076 0.03176 0.00030 0.03812 82 4XZ 0.01566 -0.00323 -0.07033 0.05394 -0.03452 83 4YZ -0.01222 0.00267 0.09866 -0.01030 0.00578 84 10 H 1S -0.04160 0.06451 -0.06034 -0.04304 0.12784 85 2S 0.14283 -0.45786 -0.00479 0.22150 0.23029 86 11 H 1S -0.06365 0.07230 -0.06839 -0.17789 -0.00344 87 2S 0.24150 -0.58726 -0.42683 0.43010 -0.11270 88 12 C 1S -0.00432 0.01104 -0.01902 0.00211 0.01392 89 2S -0.07900 0.49808 -0.32962 -0.12443 0.32655 90 2PX -0.03313 -0.01904 0.05364 -0.05203 0.14994 91 2PY 0.06328 -0.06377 -0.00152 0.07954 0.05191 92 2PZ -0.04157 0.15034 0.05879 -0.09013 -0.05991 93 3S -0.13572 -1.66481 0.63025 0.34955 -0.66880 94 3PX 0.03394 0.12611 -0.31102 0.08210 -0.31919 95 3PY -0.09810 -0.31456 -0.19723 -0.43975 0.01357 96 3PZ 0.31210 -0.56282 0.12086 0.12137 0.13999 97 4XX 0.01425 0.01509 -0.05131 0.00927 -0.00071 98 4YY -0.00419 0.02062 -0.03762 -0.01141 0.02726 99 4ZZ -0.03822 0.02014 0.01774 -0.00895 0.02246 100 4XY 0.00044 0.00076 -0.03176 0.00030 -0.03812 101 4XZ -0.01566 0.00323 -0.07033 -0.05394 -0.03452 102 4YZ -0.01222 0.00267 -0.09866 -0.01030 -0.00578 103 13 H 1S 0.04160 -0.06451 -0.06034 0.04304 0.12784 104 2S -0.14283 0.45786 -0.00479 -0.22150 0.23029 105 14 H 1S 0.06365 -0.07230 -0.06839 0.17789 -0.00344 106 2S -0.24150 0.58726 -0.42683 -0.43010 -0.11269 107 15 C 1S 0.00000 0.00000 -0.02466 0.00000 -0.04169 108 2S 0.00000 0.00000 -0.28127 0.00000 -0.57578 109 2PX 0.00000 0.00000 0.10806 0.00000 -0.00981 110 2PY 0.26480 -0.02691 0.00000 -0.08739 0.00000 111 2PZ 0.00000 0.00000 0.02703 0.00000 -0.05577 112 3S 0.00000 0.00000 0.36323 0.00000 1.06259 113 3PX 0.00000 0.00000 -0.30044 0.00000 0.20846 114 3PY -0.87675 0.14619 0.00000 0.14624 0.00000 115 3PZ 0.00000 0.00000 -0.54718 0.00000 0.42450 116 4XX 0.00000 0.00000 -0.13635 0.00000 -0.04818 117 4YY 0.00000 0.00000 -0.00588 0.00000 -0.01401 118 4ZZ 0.00000 0.00000 0.02960 0.00000 -0.07788 119 4XY 0.00186 0.04448 0.00000 -0.14407 0.00000 120 4XZ 0.00000 0.00000 0.13336 0.00000 0.13386 121 4YZ -0.09837 0.05020 0.00000 -0.07767 0.00000 122 16 C 1S -0.01632 -0.01242 0.02363 -0.00732 0.02857 123 2S -0.32732 -0.29062 0.17462 -0.15627 0.54168 124 2PX -0.18524 0.06894 0.00690 0.02894 0.13320 125 2PY 0.11097 0.02642 -0.12534 -0.08849 -0.15755 126 2PZ 0.00374 0.07478 0.08904 -0.11354 0.05824 127 3S 2.06104 0.90862 -0.28998 0.30409 -0.57579 128 3PX 0.42535 -0.45760 -0.53453 0.35351 -0.07744 129 3PY -1.08861 -0.73460 0.28178 0.41165 0.41823 130 3PZ 0.78183 -0.61951 -0.45368 0.66849 -0.21177 131 4XX 0.00363 -0.02473 -0.01526 -0.07847 0.09858 132 4YY -0.00855 -0.00653 0.06248 -0.00851 0.07489 133 4ZZ 0.03115 -0.01075 0.01755 0.05688 -0.06227 134 4XY 0.01122 0.00565 -0.01341 -0.01529 0.00623 135 4XZ -0.08218 0.03936 -0.01714 -0.01636 0.01480 136 4YZ 0.00182 0.00659 0.10361 0.00919 -0.04455 137 17 C 1S 0.01632 0.01242 0.02363 0.00732 0.02857 138 2S 0.32732 0.29062 0.17462 0.15627 0.54168 139 2PX 0.18524 -0.06894 0.00690 -0.02894 0.13320 140 2PY 0.11097 0.02642 0.12534 -0.08849 0.15755 141 2PZ -0.00374 -0.07478 0.08904 0.11354 0.05824 142 3S -2.06104 -0.90862 -0.28998 -0.30409 -0.57579 143 3PX -0.42535 0.45760 -0.53453 -0.35351 -0.07744 144 3PY -1.08861 -0.73460 -0.28178 0.41165 -0.41823 145 3PZ -0.78183 0.61951 -0.45368 -0.66849 -0.21177 146 4XX -0.00363 0.02473 -0.01526 0.07847 0.09858 147 4YY 0.00855 0.00653 0.06248 0.00851 0.07489 148 4ZZ -0.03115 0.01075 0.01755 -0.05688 -0.06227 149 4XY 0.01122 0.00565 0.01341 -0.01529 -0.00623 150 4XZ 0.08218 -0.03936 -0.01714 0.01636 0.01480 151 4YZ 0.00182 0.00659 -0.10361 0.00919 0.04455 152 18 H 1S 0.00000 0.00000 -0.00992 0.00000 0.03472 153 2S 0.00000 0.00000 -0.29405 0.00000 -0.15954 154 19 H 1S 0.15928 -0.05402 -0.01963 0.09938 0.02933 155 2S 0.08754 -0.33468 -0.17564 0.01749 0.05303 156 20 H 1S -0.15928 0.05402 -0.01963 -0.09938 0.02933 157 2S -0.08754 0.33468 -0.17564 -0.01749 0.05303 158 21 H 1S 0.00000 0.00000 0.06763 0.00000 -0.13493 159 2S 0.00000 0.00000 0.16590 0.00000 -0.43868 160 22 O 1S 0.00191 0.00536 0.00957 0.00388 0.00230 161 2S 0.44219 0.05134 0.19748 -0.11101 0.07845 162 2PX -0.30746 0.13591 -0.02316 -0.20736 0.15077 163 2PY -0.32081 0.01730 -0.06116 0.30868 -0.20328 164 2PZ -0.05545 0.07089 -0.46930 -0.37976 0.04095 165 3S -0.88665 0.00047 -0.58205 0.26843 -0.20617 166 3PX 0.66770 -0.27111 0.06371 0.32932 -0.23232 167 3PY 0.58692 0.03272 0.10294 -0.54732 0.39028 168 3PZ 0.03983 -0.15980 0.83260 0.60804 -0.11680 169 4XX 0.11438 0.05849 0.12335 -0.13106 0.03758 170 4YY 0.08797 0.03569 -0.01002 0.03463 -0.05757 171 4ZZ 0.20925 -0.03530 0.07688 0.00954 0.09945 172 4XY -0.01824 0.00903 -0.06250 0.04501 0.00809 173 4XZ -0.04242 -0.00824 -0.00815 -0.08305 -0.01765 174 4YZ -0.00288 -0.00096 -0.05028 -0.01994 0.00436 175 23 O 1S -0.00191 -0.00536 0.00957 -0.00388 0.00230 176 2S -0.44219 -0.05134 0.19748 0.11101 0.07845 177 2PX 0.30746 -0.13591 -0.02316 0.20736 0.15077 178 2PY -0.32081 0.01730 0.06116 0.30868 0.20328 179 2PZ 0.05545 -0.07089 -0.46930 0.37976 0.04095 180 3S 0.88665 -0.00047 -0.58205 -0.26843 -0.20617 181 3PX -0.66770 0.27111 0.06371 -0.32932 -0.23232 182 3PY 0.58692 0.03272 -0.10294 -0.54732 -0.39028 183 3PZ -0.03983 0.15980 0.83260 -0.60804 -0.11680 184 4XX -0.11438 -0.05849 0.12335 0.13106 0.03758 185 4YY -0.08797 -0.03569 -0.01002 -0.03463 -0.05757 186 4ZZ -0.20925 0.03530 0.07688 -0.00954 0.09945 187 4XY -0.01824 0.00903 0.06250 0.04501 -0.00809 188 4XZ 0.04242 0.00824 -0.00815 0.08305 -0.01765 189 4YZ -0.00288 -0.00096 0.05028 -0.01994 -0.00436 111 112 113 114 115 V V V V V Eigenvalues -- 1.17479 1.19825 1.21352 1.25604 1.30469 1 1 C 1S -0.00227 -0.00361 -0.01385 -0.01913 -0.01427 2 2S -0.05289 -0.12484 -0.43830 -0.30708 -0.11348 3 2PX 0.01350 0.04334 -0.13002 -0.00845 0.07795 4 2PY -0.04581 -0.08809 -0.18781 0.02972 -0.36938 5 2PZ 0.02813 -0.00384 0.08150 -0.03380 -0.04038 6 3S 0.10735 0.02064 0.72140 0.96401 2.50023 7 3PX -0.50423 -0.11061 0.58082 0.26085 -0.17244 8 3PY 0.32734 0.45485 1.81888 -0.67045 1.00364 9 3PZ -1.08353 -0.60157 -0.19969 0.74872 0.07473 10 4XX 0.07057 -0.01042 -0.00221 0.00826 0.05408 11 4YY -0.02623 -0.02328 -0.15377 0.01610 -0.08087 12 4ZZ -0.06141 0.00157 0.07775 -0.07242 0.05701 13 4XY -0.08537 0.03406 -0.03576 -0.00120 -0.01688 14 4XZ 0.07764 -0.06794 0.01928 -0.07083 -0.02300 15 4YZ -0.12130 0.06529 0.04058 -0.01517 0.06759 16 2 H 1S -0.07850 -0.09567 -0.42772 0.08164 -0.35286 17 2S -0.13008 -0.23881 -0.67601 0.05609 -0.67345 18 3 C 1S -0.00506 0.01179 0.01639 0.02558 0.00935 19 2S -0.06170 0.14430 0.32152 0.44368 0.41945 20 2PX 0.01469 -0.05474 0.04145 -0.10437 -0.17232 21 2PY -0.01817 -0.00910 -0.03477 -0.09800 -0.09358 22 2PZ 0.05510 0.03651 -0.01968 0.04120 0.08133 23 3S 0.49204 -0.30647 0.12426 -0.61252 -1.10327 24 3PX -0.18167 0.06929 -0.93940 0.62840 1.47337 25 3PY -0.27440 -0.14265 -1.46337 0.41771 0.36042 26 3PZ -0.09468 -0.03565 0.50094 -0.33550 -0.75807 27 4XX -0.08954 0.00363 0.07174 0.03310 0.03936 28 4YY -0.00036 0.02319 0.01597 0.08121 0.00825 29 4ZZ 0.08226 -0.00535 -0.02684 -0.08133 -0.01977 30 4XY -0.00878 -0.07273 0.03842 0.02552 -0.05783 31 4XZ -0.07757 -0.03592 -0.03050 -0.02141 -0.03409 32 4YZ -0.02506 -0.09593 -0.01666 0.14071 0.03477 33 4 H 1S 0.03466 0.07466 0.46321 -0.12948 -0.24791 34 2S 0.02166 0.01515 0.65357 -0.24065 -0.49447 35 5 C 1S 0.00506 0.01179 -0.01639 0.02558 -0.00935 36 2S 0.06169 0.14430 -0.32152 0.44368 -0.41945 37 2PX -0.01469 -0.05474 -0.04145 -0.10437 0.17232 38 2PY -0.01817 0.00910 -0.03477 0.09800 -0.09358 39 2PZ -0.05510 0.03651 0.01968 0.04120 -0.08133 40 3S -0.49204 -0.30647 -0.12426 -0.61252 1.10327 41 3PX 0.18167 0.06929 0.93940 0.62840 -1.47337 42 3PY -0.27440 0.14265 -1.46337 -0.41771 0.36042 43 3PZ 0.09468 -0.03565 -0.50094 -0.33550 0.75807 44 4XX 0.08954 0.00363 -0.07174 0.03310 -0.03936 45 4YY 0.00036 0.02319 -0.01597 0.08121 -0.00825 46 4ZZ -0.08226 -0.00535 0.02684 -0.08133 0.01977 47 4XY -0.00878 0.07273 0.03842 -0.02552 -0.05783 48 4XZ 0.07757 -0.03592 0.03050 -0.02141 0.03409 49 4YZ -0.02506 0.09593 -0.01666 -0.14071 0.03477 50 6 H 1S -0.03466 0.07466 -0.46321 -0.12948 0.24791 51 2S -0.02166 0.01515 -0.65357 -0.24065 0.49447 52 7 C 1S 0.00227 -0.00361 0.01385 -0.01913 0.01427 53 2S 0.05289 -0.12484 0.43830 -0.30708 0.11348 54 2PX -0.01350 0.04334 0.13002 -0.00845 -0.07795 55 2PY -0.04581 0.08809 -0.18781 -0.02972 -0.36938 56 2PZ -0.02814 -0.00384 -0.08150 -0.03380 0.04038 57 3S -0.10735 0.02064 -0.72140 0.96401 -2.50023 58 3PX 0.50423 -0.11061 -0.58082 0.26085 0.17244 59 3PY 0.32734 -0.45485 1.81888 0.67045 1.00364 60 3PZ 1.08353 -0.60157 0.19969 0.74872 -0.07473 61 4XX -0.07057 -0.01042 0.00221 0.00826 -0.05408 62 4YY 0.02623 -0.02328 0.15377 0.01610 0.08087 63 4ZZ 0.06141 0.00157 -0.07775 -0.07242 -0.05701 64 4XY -0.08537 -0.03406 -0.03576 0.00120 -0.01688 65 4XZ -0.07764 -0.06794 -0.01928 -0.07083 0.02300 66 4YZ -0.12130 -0.06529 0.04058 0.01517 0.06759 67 8 H 1S 0.07850 -0.09567 0.42772 0.08164 0.35286 68 2S 0.13008 -0.23881 0.67601 0.05609 0.67345 69 9 C 1S -0.01977 -0.04058 -0.02856 0.01597 0.02454 70 2S -0.21540 -0.81109 -0.42947 0.30092 0.41146 71 2PX -0.21259 0.02925 -0.03174 -0.25108 0.07998 72 2PY 0.00272 0.05744 -0.00620 -0.03096 -0.04155 73 2PZ -0.04717 0.05352 -0.09397 0.03007 -0.04781 74 3S 1.16836 1.78897 2.17736 -1.15687 -1.10861 75 3PX 1.51216 0.02997 -0.27211 0.53886 -0.18108 76 3PY 0.28706 0.16564 -1.12479 -0.15615 -0.51390 77 3PZ -0.02685 -0.37730 0.26991 0.37545 0.08530 78 4XX -0.02511 0.02370 -0.02792 -0.02334 0.03107 79 4YY -0.01086 -0.05225 0.00521 0.02722 0.02695 80 4ZZ 0.01352 -0.10951 -0.02141 0.02637 -0.01764 81 4XY -0.02172 -0.02274 0.03056 -0.13022 -0.01476 82 4XZ -0.14418 0.04685 0.00267 0.08018 0.03178 83 4YZ 0.03126 -0.11113 -0.06227 0.07719 -0.06595 84 10 H 1S -0.42163 -0.12335 -0.01787 0.04584 0.16294 85 2S -0.44841 -0.24322 -0.15059 -0.25159 0.32842 86 11 H 1S 0.14818 -0.11375 -0.16809 0.06686 0.15967 87 2S 0.14155 -0.21266 -0.14829 0.41111 0.16197 88 12 C 1S 0.01977 -0.04058 0.02856 0.01597 -0.02454 89 2S 0.21540 -0.81109 0.42947 0.30092 -0.41146 90 2PX 0.21259 0.02925 0.03174 -0.25108 -0.07998 91 2PY 0.00272 -0.05744 -0.00620 0.03096 -0.04155 92 2PZ 0.04717 0.05352 0.09397 0.03007 0.04781 93 3S -1.16836 1.78896 -2.17736 -1.15686 1.10861 94 3PX -1.51216 0.02997 0.27211 0.53886 0.18108 95 3PY 0.28706 -0.16564 -1.12479 0.15615 -0.51390 96 3PZ 0.02685 -0.37730 -0.26991 0.37545 -0.08530 97 4XX 0.02511 0.02370 0.02792 -0.02334 -0.03107 98 4YY 0.01086 -0.05225 -0.00521 0.02722 -0.02695 99 4ZZ -0.01352 -0.10951 0.02141 0.02637 0.01764 100 4XY -0.02172 0.02274 0.03056 0.13022 -0.01476 101 4XZ 0.14418 0.04685 -0.00267 0.08018 -0.03178 102 4YZ 0.03126 0.11113 -0.06227 -0.07719 -0.06595 103 13 H 1S 0.42163 -0.12335 0.01787 0.04584 -0.16294 104 2S 0.44841 -0.24322 0.15059 -0.25159 -0.32842 105 14 H 1S -0.14818 -0.11375 0.16809 0.06686 -0.15967 106 2S -0.14155 -0.21266 0.14829 0.41111 -0.16197 107 15 C 1S 0.00000 -0.01401 0.00000 -0.05593 0.00000 108 2S 0.00000 -0.14846 0.00000 -0.93649 0.00000 109 2PX 0.00000 0.24138 0.00000 -0.19700 0.00000 110 2PY -0.04374 0.00000 -0.00453 0.00000 0.03502 111 2PZ 0.00000 -0.10912 0.00000 -0.06738 0.00000 112 3S 0.00000 0.81857 0.00000 1.91964 0.00000 113 3PX 0.00000 0.08354 0.00000 0.56449 0.00000 114 3PY -0.39170 0.00000 -0.42450 0.00000 -0.18572 115 3PZ 0.00000 0.24064 0.00000 0.45147 0.00000 116 4XX 0.00000 -0.06410 0.00000 -0.03807 0.00000 117 4YY 0.00000 0.12417 0.00000 -0.00041 0.00000 118 4ZZ 0.00000 -0.10796 0.00000 -0.08814 0.00000 119 4XY -0.10301 0.00000 0.00678 0.00000 -0.08788 120 4XZ 0.00000 0.16363 0.00000 0.11305 0.00000 121 4YZ -0.00682 0.00000 0.07912 0.00000 -0.04999 122 16 C 1S 0.01630 0.00719 -0.03865 -0.02485 0.02989 123 2S 0.09265 0.08312 -0.53167 -0.52155 0.52077 124 2PX 0.08451 -0.05253 0.01390 -0.11811 0.07331 125 2PY 0.01653 -0.03181 0.02143 -0.05941 -0.01945 126 2PZ -0.23970 0.18395 0.11193 0.01814 0.15220 127 3S -0.12880 0.02866 2.58035 1.06298 -0.96264 128 3PX -1.49415 -0.17870 -0.21181 0.59899 -0.59190 129 3PY -0.60388 -0.05150 -1.12584 0.57252 -0.14914 130 3PZ 1.39973 -0.20408 -0.15101 -0.38104 -0.74389 131 4XX -0.04263 0.01144 0.00122 -0.04701 0.09447 132 4YY 0.00882 -0.02484 -0.00279 0.01505 0.02460 133 4ZZ 0.10846 0.04234 -0.04416 -0.05695 -0.05435 134 4XY 0.02895 -0.17139 0.04568 -0.04231 0.02562 135 4XZ -0.04734 0.05452 -0.01122 -0.00903 -0.00403 136 4YZ 0.04138 -0.00177 0.02253 0.01402 0.02734 137 17 C 1S -0.01630 0.00719 0.03865 -0.02485 -0.02989 138 2S -0.09265 0.08312 0.53167 -0.52155 -0.52077 139 2PX -0.08451 -0.05253 -0.01390 -0.11811 -0.07331 140 2PY 0.01653 0.03181 0.02143 0.05941 -0.01945 141 2PZ 0.23969 0.18395 -0.11193 0.01814 -0.15220 142 3S 0.12880 0.02866 -2.58035 1.06298 0.96264 143 3PX 1.49415 -0.17870 0.21181 0.59899 0.59190 144 3PY -0.60388 0.05149 -1.12584 -0.57252 -0.14914 145 3PZ -1.39973 -0.20408 0.15101 -0.38104 0.74389 146 4XX 0.04263 0.01144 -0.00122 -0.04701 -0.09447 147 4YY -0.00882 -0.02484 0.00279 0.01505 -0.02460 148 4ZZ -0.10846 0.04234 0.04416 -0.05695 0.05435 149 4XY 0.02895 0.17139 0.04568 0.04231 0.02562 150 4XZ 0.04734 0.05452 0.01122 -0.00903 0.00403 151 4YZ 0.04138 0.00177 0.02253 -0.01402 0.02734 152 18 H 1S 0.00000 0.17139 0.00000 -0.10946 0.00000 153 2S 0.00000 -0.28951 0.00000 -0.00543 0.00000 154 19 H 1S 0.32806 0.05596 -0.12609 -0.22860 -0.00251 155 2S 0.54436 -0.25634 -0.23101 -0.35254 -0.03255 156 20 H 1S -0.32806 0.05596 0.12609 -0.22860 0.00251 157 2S -0.54436 -0.25634 0.23101 -0.35254 0.03255 158 21 H 1S 0.00000 -0.06618 0.00000 -0.24186 0.00000 159 2S 0.00000 -0.19861 0.00000 -0.60158 0.00000 160 22 O 1S -0.00941 0.02306 0.01091 0.00353 -0.01065 161 2S -0.13893 0.31576 0.25123 -0.03083 -0.30770 162 2PX -0.13199 0.22476 -0.03719 -0.03240 -0.16489 163 2PY 0.07340 -0.02273 0.12407 -0.22458 -0.08268 164 2PZ 0.25764 0.15967 0.00414 0.05271 0.10602 165 3S 0.79157 -0.83137 -0.39436 -0.21731 0.44256 166 3PX 0.59104 -0.35787 0.23503 0.06047 0.24263 167 3PY -0.08346 -0.08087 -0.15651 0.37559 0.17074 168 3PZ -0.46945 -0.26080 -0.17665 -0.21337 -0.33894 169 4XX -0.09243 0.16883 0.10426 0.01679 -0.10628 170 4YY -0.03942 -0.05049 0.11916 -0.10680 -0.13144 171 4ZZ 0.01083 0.17088 -0.00230 0.10933 -0.01010 172 4XY 0.01261 -0.04248 -0.01040 -0.01601 -0.00914 173 4XZ -0.05944 -0.05680 -0.05380 0.01429 0.11539 174 4YZ 0.04370 0.08440 0.00203 0.00745 0.09346 175 23 O 1S 0.00941 0.02306 -0.01091 0.00353 0.01065 176 2S 0.13893 0.31576 -0.25123 -0.03083 0.30770 177 2PX 0.13199 0.22476 0.03719 -0.03240 0.16489 178 2PY 0.07340 0.02273 0.12407 0.22458 -0.08268 179 2PZ -0.25764 0.15967 -0.00414 0.05271 -0.10602 180 3S -0.79157 -0.83137 0.39436 -0.21731 -0.44256 181 3PX -0.59104 -0.35787 -0.23503 0.06047 -0.24263 182 3PY -0.08346 0.08087 -0.15651 -0.37559 0.17074 183 3PZ 0.46945 -0.26080 0.17665 -0.21337 0.33894 184 4XX 0.09243 0.16883 -0.10426 0.01679 0.10628 185 4YY 0.03942 -0.05049 -0.11916 -0.10680 0.13144 186 4ZZ -0.01083 0.17088 0.00230 0.10933 0.01010 187 4XY 0.01261 0.04248 -0.01040 0.01601 -0.00914 188 4XZ 0.05945 -0.05680 0.05380 0.01429 -0.11539 189 4YZ 0.04370 -0.08440 0.00203 -0.00745 0.09346 116 117 118 119 120 V V V V V Eigenvalues -- 1.33021 1.37305 1.39221 1.48524 1.48891 1 1 C 1S -0.02352 0.01429 0.03462 -0.00858 -0.04603 2 2S -0.30145 0.13402 0.64639 -0.12862 -0.60433 3 2PX -0.04877 0.01047 -0.16801 -0.11765 0.00617 4 2PY 0.03307 0.12051 -0.00803 0.12059 0.07932 5 2PZ 0.01151 -0.08774 -0.00395 0.07856 -0.08646 6 3S 1.21173 -0.87765 -1.62094 0.02620 2.08117 7 3PX 0.16349 0.08620 0.34377 0.34217 -0.37251 8 3PY -0.08077 -0.87237 -0.09123 -0.21351 -0.64623 9 3PZ 0.16474 0.83023 -0.42546 -0.32534 0.90455 10 4XX -0.13192 -0.07103 0.02909 -0.07327 -0.12525 11 4YY -0.01574 0.08151 0.01035 0.00413 0.03190 12 4ZZ 0.11554 0.00185 0.01694 0.04003 0.04469 13 4XY 0.09474 0.00471 0.03800 0.12338 -0.12610 14 4XZ -0.03951 0.05552 -0.04722 -0.03070 0.00686 15 4YZ 0.19703 0.04255 -0.02752 0.05238 0.05841 16 2 H 1S -0.12967 0.22676 0.20373 0.00677 -0.11319 17 2S -0.05310 0.33717 0.26308 0.14154 0.04842 18 3 C 1S -0.00279 -0.01581 0.00309 -0.01408 0.00837 19 2S -0.05563 -0.28928 0.08671 -0.23286 0.17359 20 2PX 0.06072 0.01325 -0.05213 0.06930 -0.09094 21 2PY 0.03363 0.01316 0.00901 0.01447 -0.09321 22 2PZ -0.01715 -0.04433 -0.01292 0.00086 -0.12386 23 3S -0.27133 0.53349 -0.12604 1.01534 0.01071 24 3PX 0.01641 -0.38497 -0.00605 -0.58408 0.49930 25 3PY -0.18505 0.49100 -0.03189 -0.94670 0.55044 26 3PZ -0.06241 0.05434 0.02050 0.26697 -0.23677 27 4XX 0.11368 -0.04490 -0.01316 0.03219 -0.01618 28 4YY -0.00671 -0.01591 0.00007 0.01083 0.04298 29 4ZZ -0.11171 0.03140 0.01514 -0.05082 -0.03527 30 4XY 0.01474 0.03328 -0.12100 0.02245 -0.18487 31 4XZ 0.09161 0.01996 -0.00002 0.08575 -0.12398 32 4YZ -0.06987 0.00600 -0.17672 -0.01850 -0.37974 33 4 H 1S -0.00295 -0.06824 0.04546 0.17016 -0.21535 34 2S 0.04673 -0.07364 0.02364 0.30883 -0.31186 35 5 C 1S -0.00279 0.01581 0.00309 0.01408 0.00837 36 2S -0.05563 0.28928 0.08671 0.23286 0.17359 37 2PX 0.06072 -0.01325 -0.05213 -0.06930 -0.09094 38 2PY -0.03363 0.01316 -0.00901 0.01447 0.09321 39 2PZ -0.01715 0.04433 -0.01292 -0.00086 -0.12386 40 3S -0.27133 -0.53349 -0.12604 -1.01534 0.01071 41 3PX 0.01641 0.38497 -0.00605 0.58408 0.49930 42 3PY 0.18505 0.49100 0.03189 -0.94670 -0.55044 43 3PZ -0.06241 -0.05434 0.02050 -0.26697 -0.23677 44 4XX 0.11368 0.04490 -0.01316 -0.03219 -0.01618 45 4YY -0.00671 0.01591 0.00007 -0.01083 0.04298 46 4ZZ -0.11171 -0.03140 0.01514 0.05082 -0.03527 47 4XY -0.01474 0.03328 0.12100 0.02245 0.18487 48 4XZ 0.09161 -0.01996 -0.00002 -0.08575 -0.12398 49 4YZ 0.06987 0.00600 0.17672 -0.01850 0.37974 50 6 H 1S -0.00295 0.06824 0.04546 -0.17016 -0.21535 51 2S 0.04673 0.07364 0.02364 -0.30883 -0.31186 52 7 C 1S -0.02352 -0.01429 0.03462 0.00858 -0.04603 53 2S -0.30145 -0.13402 0.64639 0.12862 -0.60433 54 2PX -0.04877 -0.01047 -0.16801 0.11765 0.00617 55 2PY -0.03307 0.12051 0.00803 0.12059 -0.07932 56 2PZ 0.01151 0.08774 -0.00395 -0.07856 -0.08646 57 3S 1.21173 0.87765 -1.62094 -0.02620 2.08117 58 3PX 0.16349 -0.08620 0.34377 -0.34217 -0.37251 59 3PY 0.08077 -0.87237 0.09123 -0.21351 0.64623 60 3PZ 0.16474 -0.83023 -0.42546 0.32534 0.90455 61 4XX -0.13192 0.07103 0.02909 0.07327 -0.12525 62 4YY -0.01574 -0.08151 0.01035 -0.00413 0.03190 63 4ZZ 0.11554 -0.00185 0.01694 -0.04003 0.04469 64 4XY -0.09474 0.00471 -0.03800 0.12338 0.12610 65 4XZ -0.03951 -0.05552 -0.04722 0.03070 0.00686 66 4YZ -0.19703 0.04255 0.02752 0.05238 -0.05841 67 8 H 1S -0.12967 -0.22676 0.20373 -0.00677 -0.11319 68 2S -0.05310 -0.33717 0.26308 -0.14154 0.04842 69 9 C 1S 0.02622 -0.00139 -0.02749 -0.00129 0.02363 70 2S 0.20718 -0.04904 -0.24044 -0.09391 0.14877 71 2PX -0.03449 0.07916 -0.09247 0.01160 0.01585 72 2PY -0.02552 0.01981 -0.00396 0.00960 0.00455 73 2PZ -0.05257 0.04280 -0.07052 0.01861 0.15394 74 3S -0.83013 -0.36861 1.19126 0.28559 -1.45248 75 3PX 0.00331 -0.72360 0.11229 -0.23008 -0.04761 76 3PY -0.23949 0.01603 0.33223 0.10203 -0.41037 77 3PZ 0.20054 0.11415 -0.22562 -0.03253 0.34546 78 4XX 0.11459 0.00425 -0.04482 0.00592 -0.02543 79 4YY 0.03054 -0.00589 -0.02923 -0.00581 0.01739 80 4ZZ -0.10853 -0.01006 0.02031 0.00334 0.00847 81 4XY -0.02548 0.00919 0.00959 0.01891 0.04833 82 4XZ 0.03736 0.05085 -0.05076 0.02370 -0.06503 83 4YZ -0.18545 0.01571 -0.02145 -0.00977 0.09176 84 10 H 1S 0.17530 0.13050 -0.05691 -0.00750 0.11145 85 2S 0.01142 0.15079 -0.21667 0.00984 0.15175 86 11 H 1S 0.16539 -0.14185 -0.08944 -0.04443 0.12122 87 2S 0.04810 -0.17008 -0.07696 -0.12154 0.06090 88 12 C 1S 0.02622 0.00139 -0.02749 0.00129 0.02363 89 2S 0.20718 0.04904 -0.24044 0.09391 0.14877 90 2PX -0.03449 -0.07916 -0.09247 -0.01160 0.01585 91 2PY 0.02552 0.01981 0.00396 0.00960 -0.00455 92 2PZ -0.05257 -0.04280 -0.07052 -0.01861 0.15394 93 3S -0.83013 0.36861 1.19126 -0.28559 -1.45248 94 3PX 0.00331 0.72360 0.11229 0.23008 -0.04761 95 3PY 0.23949 0.01603 -0.33223 0.10203 0.41037 96 3PZ 0.20054 -0.11415 -0.22562 0.03253 0.34546 97 4XX 0.11459 -0.00425 -0.04482 -0.00592 -0.02543 98 4YY 0.03054 0.00589 -0.02923 0.00581 0.01739 99 4ZZ -0.10853 0.01006 0.02031 -0.00334 0.00847 100 4XY 0.02548 0.00919 -0.00959 0.01891 -0.04833 101 4XZ 0.03736 -0.05085 -0.05076 -0.02370 -0.06503 102 4YZ 0.18545 0.01571 0.02145 -0.00977 -0.09176 103 13 H 1S 0.17530 -0.13050 -0.05691 0.00750 0.11145 104 2S 0.01142 -0.15079 -0.21667 -0.00984 0.15175 105 14 H 1S 0.16539 0.14185 -0.08944 0.04443 0.12122 106 2S 0.04810 0.17008 -0.07696 0.12154 0.06090 107 15 C 1S -0.00618 0.00000 -0.05684 0.00000 -0.01392 108 2S -0.18992 0.00000 -0.86704 0.00000 -0.07636 109 2PX -0.00946 0.00000 0.00349 0.00000 -0.09804 110 2PY 0.00000 -0.24663 0.00000 -0.04937 0.00000 111 2PZ 0.01136 0.00000 -0.00953 0.00000 -0.00771 112 3S 0.35503 0.00000 3.33260 0.00000 -0.09110 113 3PX -0.20180 0.00000 0.06633 0.00000 0.37084 114 3PY 0.00000 -1.43272 0.00000 -0.07984 0.00000 115 3PZ -0.33875 0.00000 -0.51492 0.00000 0.38663 116 4XX -0.13367 0.00000 -0.08174 0.00000 0.06435 117 4YY 0.03340 0.00000 0.07175 0.00000 -0.08707 118 4ZZ 0.07886 0.00000 0.01535 0.00000 -0.00565 119 4XY 0.00000 -0.13385 0.00000 -0.37362 0.00000 120 4XZ 0.03231 0.00000 -0.04733 0.00000 -0.05189 121 4YZ 0.00000 0.17721 0.00000 -0.39240 0.00000 122 16 C 1S 0.00507 0.00987 0.01215 -0.01548 0.01873 123 2S 0.06415 -0.00608 0.22450 -0.30043 0.24460 124 2PX 0.04341 -0.03675 0.08099 0.03891 -0.07002 125 2PY -0.02074 0.00007 -0.04600 -0.02592 -0.05131 126 2PZ -0.07396 0.07986 0.03590 0.01922 0.07458 127 3S -0.32288 -0.04033 -0.66246 1.06596 -0.90814 128 3PX -0.25800 -0.23442 0.41594 -0.78026 0.37748 129 3PY -0.00821 1.77347 -0.14002 -0.09120 0.07284 130 3PZ 0.00736 -0.43295 -0.06940 -0.08022 -0.69630 131 4XX 0.15450 0.16715 -0.13105 0.04213 0.02604 132 4YY -0.00809 -0.02508 0.03527 -0.01329 0.08432 133 4ZZ -0.14892 -0.10567 0.09729 -0.03749 -0.09241 134 4XY -0.10645 -0.00771 -0.06092 -0.10810 0.08858 135 4XZ 0.13201 -0.03071 0.05745 0.04554 -0.12940 136 4YZ -0.18972 -0.05542 0.08884 0.05185 -0.06816 137 17 C 1S 0.00507 -0.00987 0.01215 0.01548 0.01873 138 2S 0.06415 0.00608 0.22450 0.30043 0.24460 139 2PX 0.04341 0.03675 0.08099 -0.03891 -0.07002 140 2PY 0.02074 0.00007 0.04600 -0.02592 0.05131 141 2PZ -0.07396 -0.07986 0.03590 -0.01922 0.07458 142 3S -0.32288 0.04033 -0.66246 -1.06596 -0.90814 143 3PX -0.25800 0.23442 0.41594 0.78026 0.37748 144 3PY 0.00821 1.77347 0.14002 -0.09120 -0.07284 145 3PZ 0.00736 0.43295 -0.06940 0.08022 -0.69630 146 4XX 0.15450 -0.16715 -0.13105 -0.04213 0.02604 147 4YY -0.00809 0.02508 0.03527 0.01329 0.08432 148 4ZZ -0.14892 0.10567 0.09729 0.03749 -0.09241 149 4XY 0.10645 -0.00771 0.06092 -0.10810 -0.08858 150 4XZ 0.13201 0.03071 0.05745 -0.04554 -0.12940 151 4YZ 0.18972 -0.05542 -0.08884 0.05185 0.06816 152 18 H 1S -0.06762 0.00000 -0.35701 0.00000 0.06223 153 2S -0.09452 0.00000 -0.45959 0.00000 0.22566 154 19 H 1S -0.00609 -0.18127 0.09588 -0.07166 -0.03623 155 2S 0.14132 -0.44149 0.04722 -0.17517 -0.13585 156 20 H 1S -0.00609 0.18127 0.09588 0.07166 -0.03623 157 2S 0.14132 0.44149 0.04722 0.17517 -0.13585 158 21 H 1S 0.09213 0.00000 -0.28900 0.00000 -0.09468 159 2S -0.04110 0.00000 -0.25160 0.00000 -0.15872 160 22 O 1S 0.00323 0.01826 0.00800 -0.01340 -0.02292 161 2S -0.00562 0.25286 -0.02545 -0.15218 -0.29499 162 2PX -0.15175 -0.33712 -0.36426 0.05120 0.01960 163 2PY -0.02574 0.19482 0.09166 -0.04119 -0.04654 164 2PZ -0.16742 0.26160 0.06040 0.09356 0.08209 165 3S -0.14637 -0.80504 -0.34019 0.70584 1.07938 166 3PX 0.32699 1.14609 1.13865 0.06166 0.08881 167 3PY -0.00607 -0.79654 -0.49073 0.08223 0.25235 168 3PZ 0.38071 -0.92663 -0.39662 -0.43360 -0.21651 169 4XX -0.08731 0.06795 0.02587 -0.18655 -0.10150 170 4YY -0.01781 0.17929 -0.05960 -0.01678 -0.03734 171 4ZZ 0.11038 -0.03941 0.04397 0.07892 -0.10445 172 4XY -0.08235 -0.08082 -0.10289 0.26935 0.08052 173 4XZ -0.09743 0.04227 0.06770 0.04354 0.02490 174 4YZ -0.11393 0.05692 0.02283 0.21744 -0.02699 175 23 O 1S 0.00323 -0.01826 0.00800 0.01340 -0.02292 176 2S -0.00562 -0.25286 -0.02545 0.15218 -0.29499 177 2PX -0.15175 0.33712 -0.36426 -0.05120 0.01960 178 2PY 0.02574 0.19482 -0.09166 -0.04119 0.04654 179 2PZ -0.16742 -0.26160 0.06040 -0.09356 0.08209 180 3S -0.14637 0.80504 -0.34019 -0.70584 1.07938 181 3PX 0.32699 -1.14609 1.13865 -0.06166 0.08881 182 3PY 0.00607 -0.79654 0.49073 0.08223 -0.25235 183 3PZ 0.38071 0.92663 -0.39662 0.43360 -0.21651 184 4XX -0.08731 -0.06795 0.02587 0.18655 -0.10150 185 4YY -0.01781 -0.17929 -0.05960 0.01678 -0.03734 186 4ZZ 0.11038 0.03941 0.04397 -0.07892 -0.10445 187 4XY 0.08235 -0.08082 0.10289 0.26935 -0.08052 188 4XZ -0.09743 -0.04227 0.06770 -0.04354 0.02490 189 4YZ 0.11393 0.05692 -0.02283 0.21744 0.02699 121 122 123 124 125 V V V V V Eigenvalues -- 1.53244 1.58331 1.60899 1.62664 1.63874 1 1 C 1S 0.02480 0.06380 -0.00145 -0.00183 -0.04100 2 2S 0.25597 0.69722 -0.14805 -0.23025 -0.45454 3 2PX 0.01908 0.03988 -0.00373 -0.03433 -0.06258 4 2PY 0.04103 -0.00764 0.03930 0.05663 -0.06715 5 2PZ 0.00837 -0.05242 -0.03036 -0.01276 -0.00163 6 3S -0.89448 -2.81485 -0.54883 -0.38545 1.76493 7 3PX -0.40155 0.81443 -0.31522 0.00097 0.29048 8 3PY -0.31989 0.00986 0.34987 0.41264 0.60030 9 3PZ -0.24282 0.61512 -0.61747 -0.08857 -0.06714 10 4XX 0.06055 -0.00950 -0.10583 0.22574 0.08621 11 4YY 0.03787 0.02312 -0.00924 -0.04344 -0.07218 12 4ZZ -0.07699 0.03996 0.10350 -0.19466 -0.03820 13 4XY -0.02740 0.15286 0.16101 0.04468 0.14691 14 4XZ 0.04535 -0.13971 -0.16006 0.04618 -0.13669 15 4YZ 0.00091 -0.03044 0.18712 -0.26886 -0.09672 16 2 H 1S 0.17010 0.31373 -0.03015 -0.03994 -0.29756 17 2S 0.20296 0.18941 -0.08429 -0.09521 -0.36687 18 3 C 1S 0.00756 -0.00323 -0.01476 -0.01657 -0.00161 19 2S 0.30217 0.00714 -0.30087 -0.27569 -0.30638 20 2PX -0.16143 -0.12756 0.11912 0.04511 0.16402 21 2PY -0.06757 0.01351 -0.04026 -0.05794 0.11940 22 2PZ 0.08336 -0.03525 0.03219 -0.11674 -0.13246 23 3S 0.15498 0.25096 1.57529 1.76237 -0.56643 24 3PX 0.37004 -0.24712 -0.92432 -1.04130 -0.34948 25 3PY 0.49354 -0.01791 -0.79624 -1.15974 -0.85693 26 3PZ -0.07321 0.05642 0.35767 0.67312 0.24013 27 4XX -0.10803 -0.07670 0.06830 -0.24413 -0.07412 28 4YY 0.05956 -0.00545 0.01692 0.03337 -0.01282 29 4ZZ 0.02655 0.08306 -0.08310 0.21926 0.10221 30 4XY -0.01162 -0.18237 -0.02666 0.01144 0.06178 31 4XZ -0.09618 0.09031 0.09466 -0.12508 -0.03474 32 4YZ 0.16890 -0.17823 -0.06147 0.03661 -0.04652 33 4 H 1S -0.06310 0.14049 0.14795 0.25828 0.18380 34 2S -0.26590 0.05902 0.32799 0.48079 0.40238 35 5 C 1S 0.00756 -0.00323 0.01476 0.01657 -0.00161 36 2S 0.30217 0.00714 0.30087 0.27569 -0.30638 37 2PX -0.16144 -0.12756 -0.11912 -0.04511 0.16402 38 2PY 0.06757 -0.01351 -0.04026 -0.05794 -0.11940 39 2PZ 0.08336 -0.03525 -0.03219 0.11674 -0.13246 40 3S 0.15498 0.25095 -1.57529 -1.76237 -0.56643 41 3PX 0.37004 -0.24712 0.92432 1.04130 -0.34948 42 3PY -0.49354 0.01791 -0.79624 -1.15974 0.85693 43 3PZ -0.07321 0.05642 -0.35767 -0.67312 0.24013 44 4XX -0.10803 -0.07670 -0.06830 0.24413 -0.07412 45 4YY 0.05956 -0.00545 -0.01692 -0.03337 -0.01282 46 4ZZ 0.02655 0.08306 0.08310 -0.21926 0.10221 47 4XY 0.01162 0.18237 -0.02666 0.01144 -0.06178 48 4XZ -0.09618 0.09031 -0.09466 0.12508 -0.03474 49 4YZ -0.16890 0.17823 -0.06147 0.03661 0.04652 50 6 H 1S -0.06310 0.14049 -0.14795 -0.25828 0.18380 51 2S -0.26590 0.05902 -0.32799 -0.48079 0.40238 52 7 C 1S 0.02480 0.06380 0.00145 0.00183 -0.04100 53 2S 0.25597 0.69722 0.14805 0.23025 -0.45454 54 2PX 0.01908 0.03988 0.00373 0.03433 -0.06258 55 2PY -0.04103 0.00764 0.03930 0.05663 0.06715 56 2PZ 0.00837 -0.05242 0.03036 0.01276 -0.00163 57 3S -0.89447 -2.81485 0.54883 0.38545 1.76493 58 3PX -0.40155 0.81443 0.31522 -0.00097 0.29048 59 3PY 0.31989 -0.00986 0.34987 0.41264 -0.60030 60 3PZ -0.24282 0.61512 0.61747 0.08857 -0.06714 61 4XX 0.06055 -0.00950 0.10583 -0.22574 0.08621 62 4YY 0.03787 0.02312 0.00924 0.04344 -0.07218 63 4ZZ -0.07699 0.03996 -0.10350 0.19466 -0.03820 64 4XY 0.02740 -0.15286 0.16101 0.04468 -0.14691 65 4XZ 0.04535 -0.13971 0.16006 -0.04618 -0.13669 66 4YZ -0.00091 0.03044 0.18712 -0.26886 0.09672 67 8 H 1S 0.17010 0.31373 0.03015 0.03994 -0.29756 68 2S 0.20296 0.18941 0.08429 0.09521 -0.36687 69 9 C 1S -0.04700 -0.00603 -0.05354 -0.02037 0.01565 70 2S -0.68485 -0.01423 -0.70418 -0.31008 0.20739 71 2PX 0.07168 0.05421 -0.00954 0.16870 0.09874 72 2PY 0.11413 -0.03488 -0.02331 0.05803 -0.01239 73 2PZ 0.10789 -0.02145 0.04499 0.06558 0.03701 74 3S 1.48828 0.33418 2.69396 1.00599 -0.66865 75 3PX -0.11806 -0.16291 0.47275 -1.02086 -0.59410 76 3PY 0.17011 0.16134 -0.58842 -0.20912 -0.24937 77 3PZ -0.36438 -0.10249 -0.21039 -0.30683 0.04436 78 4XX 0.00013 -0.04104 0.01427 -0.02074 -0.09397 79 4YY -0.04115 -0.05774 0.02098 -0.03236 -0.01762 80 4ZZ -0.02415 0.10929 -0.06458 0.05047 0.11901 81 4XY -0.02638 -0.12097 -0.06031 -0.04474 -0.34922 82 4XZ 0.03826 0.19213 0.06462 0.14662 0.25489 83 4YZ 0.08910 0.00334 -0.12820 0.10701 0.08620 84 10 H 1S -0.18435 -0.08213 -0.31389 -0.00718 0.17534 85 2S -0.03832 0.00477 -0.24225 0.32374 0.32416 86 11 H 1S -0.16281 -0.03247 -0.12250 -0.25895 -0.04850 87 2S -0.27151 -0.05509 -0.00571 -0.30183 -0.12098 88 12 C 1S -0.04700 -0.00603 0.05354 0.02037 0.01565 89 2S -0.68485 -0.01423 0.70418 0.31008 0.20739 90 2PX 0.07168 0.05421 0.00954 -0.16870 0.09874 91 2PY -0.11413 0.03488 -0.02331 0.05803 0.01239 92 2PZ 0.10789 -0.02145 -0.04499 -0.06558 0.03701 93 3S 1.48828 0.33418 -2.69396 -1.00599 -0.66865 94 3PX -0.11806 -0.16291 -0.47275 1.02086 -0.59410 95 3PY -0.17011 -0.16134 -0.58842 -0.20912 0.24937 96 3PZ -0.36438 -0.10249 0.21039 0.30683 0.04436 97 4XX 0.00013 -0.04104 -0.01427 0.02074 -0.09397 98 4YY -0.04115 -0.05774 -0.02098 0.03236 -0.01762 99 4ZZ -0.02415 0.10929 0.06458 -0.05047 0.11901 100 4XY 0.02638 0.12097 -0.06031 -0.04474 0.34922 101 4XZ 0.03826 0.19213 -0.06462 -0.14662 0.25489 102 4YZ -0.08910 -0.00334 -0.12820 0.10701 -0.08620 103 13 H 1S -0.18435 -0.08213 0.31389 0.00718 0.17534 104 2S -0.03832 0.00477 0.24225 -0.32374 0.32416 105 14 H 1S -0.16281 -0.03247 0.12250 0.25895 -0.04850 106 2S -0.27151 -0.05509 0.00571 0.30183 -0.12097 107 15 C 1S -0.02885 0.03344 0.00000 0.00000 -0.01566 108 2S -0.18781 0.30362 0.00000 0.00000 -0.11465 109 2PX 0.04607 0.00890 0.00000 0.00000 -0.00574 110 2PY 0.00000 0.00000 0.00072 0.10596 0.00000 111 2PZ 0.05506 0.13304 0.00000 0.00000 -0.02826 112 3S 1.02697 -1.63371 0.00000 0.00000 0.53276 113 3PX 0.20954 -0.39449 0.00000 0.00000 0.17251 114 3PY 0.00000 0.00000 0.01383 0.22950 0.00000 115 3PZ -0.32840 -0.30601 0.00000 0.00000 0.24479 116 4XX -0.09583 0.01812 0.00000 0.00000 -0.02910 117 4YY -0.02133 -0.06802 0.00000 0.00000 -0.01042 118 4ZZ 0.08228 0.02554 0.00000 0.00000 0.03839 119 4XY 0.00000 0.00000 0.08544 -0.00591 0.00000 120 4XZ -0.17790 -0.08138 0.00000 0.00000 0.00575 121 4YZ 0.00000 0.00000 0.09899 -0.05065 0.00000 122 16 C 1S 0.02076 -0.06969 0.03397 0.00463 0.03851 123 2S 0.36674 -0.82505 0.34002 -0.00221 0.65703 124 2PX -0.05893 0.03016 0.03612 -0.02781 0.08032 125 2PY -0.06479 0.04415 0.05921 0.01740 -0.08674 126 2PZ 0.19181 0.02978 -0.07423 0.11863 0.10712 127 3S -0.92251 3.39722 -0.86494 0.51853 -1.50783 128 3PX 0.57255 0.07309 -1.06181 -0.12813 0.00816 129 3PY -0.02993 0.97212 0.26214 -0.26215 -0.24862 130 3PZ -0.73187 0.37291 0.92725 -0.50260 -0.23949 131 4XX 0.13736 0.07082 0.07259 0.03293 0.00334 132 4YY 0.06346 -0.06008 -0.04484 0.00284 0.05006 133 4ZZ -0.20000 -0.05307 0.03338 -0.01619 -0.03313 134 4XY 0.10077 0.00756 -0.15271 0.04271 0.04889 135 4XZ 0.05021 -0.04642 -0.00297 0.02551 -0.00389 136 4YZ -0.17304 0.02561 -0.14534 0.02068 0.04012 137 17 C 1S 0.02076 -0.06969 -0.03397 -0.00463 0.03851 138 2S 0.36674 -0.82505 -0.34002 0.00221 0.65703 139 2PX -0.05893 0.03016 -0.03612 0.02781 0.08032 140 2PY 0.06479 -0.04415 0.05921 0.01740 0.08674 141 2PZ 0.19181 0.02978 0.07423 -0.11863 0.10712 142 3S -0.92251 3.39722 0.86494 -0.51853 -1.50784 143 3PX 0.57256 0.07309 1.06181 0.12813 0.00816 144 3PY 0.02993 -0.97212 0.26214 -0.26215 0.24862 145 3PZ -0.73187 0.37291 -0.92725 0.50260 -0.23949 146 4XX 0.13736 0.07082 -0.07259 -0.03293 0.00334 147 4YY 0.06346 -0.06008 0.04484 -0.00284 0.05006 148 4ZZ -0.20000 -0.05307 -0.03338 0.01619 -0.03313 149 4XY -0.10077 -0.00756 -0.15271 0.04271 -0.04889 150 4XZ 0.05021 -0.04642 0.00297 -0.02551 -0.00389 151 4YZ 0.17304 -0.02561 -0.14534 0.02068 -0.04012 152 18 H 1S 0.00763 0.09782 0.00000 0.00000 0.00856 153 2S -0.09041 -0.00274 0.00000 0.00000 0.03407 154 19 H 1S 0.01447 -0.33316 0.19272 -0.09848 0.19476 155 2S -0.21495 -0.34829 0.33419 -0.22152 0.12190 156 20 H 1S 0.01447 -0.33316 -0.19272 0.09848 0.19476 157 2S -0.21495 -0.34829 -0.33419 0.22152 0.12190 158 21 H 1S -0.15059 0.23801 0.00000 0.00000 -0.12959 159 2S 0.06928 0.37918 0.00000 0.00000 -0.24051 160 22 O 1S -0.01484 0.01745 -0.02785 -0.01626 -0.01705 161 2S -0.12348 0.20307 -0.51164 -0.42444 -0.17161 162 2PX -0.05338 0.08216 -0.09568 -0.07848 -0.02637 163 2PY 0.06410 -0.08206 -0.06556 -0.10126 0.01916 164 2PZ 0.05801 -0.15354 0.01398 -0.06728 0.08568 165 3S 0.57050 -0.82102 1.46827 0.88739 0.66924 166 3PX 0.52508 -0.73370 0.50094 0.07113 0.31262 167 3PY -0.17955 0.31061 0.18261 0.34058 -0.02456 168 3PZ -0.17582 0.64839 -0.08364 0.07537 -0.28150 169 4XX -0.24632 0.03463 -0.15759 -0.03699 -0.08352 170 4YY 0.09686 0.16977 -0.12953 -0.19637 -0.06417 171 4ZZ 0.01126 -0.04056 -0.06958 -0.04050 -0.01233 172 4XY 0.00862 0.03809 -0.11074 -0.05194 -0.01193 173 4XZ -0.16688 -0.10264 0.13876 0.17518 0.01728 174 4YZ -0.16595 -0.03837 -0.17192 0.01030 -0.04736 175 23 O 1S -0.01484 0.01745 0.02785 0.01626 -0.01705 176 2S -0.12348 0.20307 0.51164 0.42444 -0.17161 177 2PX -0.05338 0.08216 0.09568 0.07848 -0.02637 178 2PY -0.06410 0.08206 -0.06556 -0.10126 -0.01916 179 2PZ 0.05801 -0.15354 -0.01398 0.06728 0.08568 180 3S 0.57049 -0.82102 -1.46827 -0.88739 0.66924 181 3PX 0.52508 -0.73370 -0.50094 -0.07113 0.31262 182 3PY 0.17955 -0.31061 0.18261 0.34058 0.02456 183 3PZ -0.17582 0.64839 0.08364 -0.07537 -0.28150 184 4XX -0.24632 0.03463 0.15759 0.03699 -0.08352 185 4YY 0.09686 0.16977 0.12953 0.19637 -0.06417 186 4ZZ 0.01126 -0.04056 0.06958 0.04050 -0.01233 187 4XY -0.00862 -0.03809 -0.11074 -0.05194 0.01193 188 4XZ -0.16688 -0.10264 -0.13876 -0.17518 0.01728 189 4YZ 0.16595 0.03837 -0.17192 0.01030 0.04736 126 127 128 129 130 V V V V V Eigenvalues -- 1.67144 1.69920 1.71229 1.74328 1.76614 1 1 C 1S -0.00806 0.01194 -0.01341 0.00958 -0.02212 2 2S 0.03905 0.11106 -0.12221 0.08797 -0.07613 3 2PX -0.12343 0.04295 0.06682 0.00326 -0.05612 4 2PY 0.04250 0.06068 -0.08044 0.01874 -0.15499 5 2PZ -0.04435 0.13114 -0.10778 -0.06496 0.18117 6 3S 0.14787 -0.50765 0.61864 -0.22119 0.61680 7 3PX 0.11525 0.16467 -0.18883 -0.05149 -0.07477 8 3PY -0.46774 -0.39480 0.44732 -0.32976 0.96842 9 3PZ -0.04155 0.05561 0.32792 -0.49457 -0.05168 10 4XX -0.15828 -0.00514 -0.11706 -0.10027 0.12952 11 4YY 0.09022 0.04564 -0.05693 -0.01556 -0.05625 12 4ZZ 0.06086 -0.03496 0.17357 0.11612 -0.10569 13 4XY -0.17761 0.10321 0.07669 -0.09402 -0.03120 14 4XZ -0.04540 -0.02938 0.03245 0.19233 0.00552 15 4YZ 0.07867 0.28565 -0.11009 0.13600 0.11823 16 2 H 1S 0.04332 0.11242 -0.11678 0.13022 -0.21873 17 2S 0.16651 0.19156 -0.22144 0.13642 -0.45010 18 3 C 1S -0.00257 -0.00020 0.00299 0.00001 -0.00169 19 2S -0.14275 -0.02479 0.18684 0.01351 -0.21011 20 2PX 0.12265 0.04825 -0.07555 -0.04245 0.01711 21 2PY -0.07958 -0.03798 0.06466 0.06431 0.00551 22 2PZ -0.02158 0.03807 0.09812 0.01522 -0.03361 23 3S 0.24150 0.11162 -0.20951 -0.51091 0.08612 24 3PX 0.08706 0.00921 -0.02919 0.36345 -0.40803 25 3PY 0.32762 0.20297 -0.19074 0.43174 -0.39014 26 3PZ -0.09773 -0.16158 -0.13227 -0.09660 0.23822 27 4XX 0.14426 0.29575 0.08062 -0.05890 -0.02125 28 4YY -0.06801 -0.01884 0.06295 -0.04206 -0.05052 29 4ZZ -0.04549 -0.27183 -0.15323 0.08850 0.08140 30 4XY 0.11372 -0.00530 0.02242 0.03911 -0.17335 31 4XZ -0.10014 0.15694 0.30306 -0.03243 -0.02042 32 4YZ 0.05355 -0.00597 -0.00902 -0.05192 0.00459 33 4 H 1S -0.22171 -0.08165 0.09553 -0.10457 0.24969 34 2S -0.13459 -0.08316 0.06477 -0.18045 0.19288 35 5 C 1S -0.00257 -0.00020 0.00299 -0.00001 -0.00169 36 2S -0.14275 -0.02479 0.18684 -0.01351 -0.21011 37 2PX 0.12265 0.04825 -0.07555 0.04245 0.01711 38 2PY 0.07958 0.03798 -0.06466 0.06431 -0.00551 39 2PZ -0.02158 0.03807 0.09812 -0.01522 -0.03361 40 3S 0.24150 0.11162 -0.20951 0.51091 0.08612 41 3PX 0.08706 0.00921 -0.02919 -0.36345 -0.40803 42 3PY -0.32762 -0.20297 0.19074 0.43174 0.39015 43 3PZ -0.09773 -0.16158 -0.13227 0.09660 0.23822 44 4XX 0.14426 0.29575 0.08062 0.05890 -0.02125 45 4YY -0.06801 -0.01884 0.06295 0.04206 -0.05052 46 4ZZ -0.04549 -0.27183 -0.15323 -0.08850 0.08140 47 4XY -0.11372 0.00530 -0.02242 0.03911 0.17335 48 4XZ -0.10014 0.15694 0.30306 0.03243 -0.02042 49 4YZ -0.05355 0.00597 0.00902 -0.05192 -0.00459 50 6 H 1S -0.22171 -0.08165 0.09553 0.10457 0.24969 51 2S -0.13459 -0.08316 0.06477 0.18045 0.19288 52 7 C 1S -0.00806 0.01194 -0.01341 -0.00958 -0.02212 53 2S 0.03905 0.11106 -0.12221 -0.08797 -0.07613 54 2PX -0.12343 0.04295 0.06682 -0.00326 -0.05612 55 2PY -0.04250 -0.06068 0.08044 0.01874 0.15499 56 2PZ -0.04435 0.13114 -0.10778 0.06496 0.18117 57 3S 0.14787 -0.50765 0.61864 0.22119 0.61680 58 3PX 0.11525 0.16467 -0.18883 0.05149 -0.07477 59 3PY 0.46773 0.39480 -0.44732 -0.32976 -0.96842 60 3PZ -0.04155 0.05561 0.32792 0.49457 -0.05168 61 4XX -0.15828 -0.00514 -0.11706 0.10027 0.12952 62 4YY 0.09022 0.04564 -0.05693 0.01556 -0.05625 63 4ZZ 0.06086 -0.03496 0.17357 -0.11612 -0.10569 64 4XY 0.17761 -0.10321 -0.07669 -0.09402 0.03120 65 4XZ -0.04540 -0.02938 0.03245 -0.19233 0.00552 66 4YZ -0.07867 -0.28565 0.11009 0.13600 -0.11823 67 8 H 1S 0.04332 0.11242 -0.11678 -0.13022 -0.21873 68 2S 0.16651 0.19156 -0.22144 -0.13642 -0.45010 69 9 C 1S 0.00373 -0.01294 0.00709 -0.05497 0.02619 70 2S -0.08107 -0.30646 -0.08908 -0.65052 0.36099 71 2PX 0.00023 -0.01996 -0.05482 0.05459 -0.01049 72 2PY -0.00509 0.16766 -0.04660 -0.05848 0.11476 73 2PZ 0.03432 0.05642 0.19567 0.04866 -0.13343 74 3S 0.02649 0.34513 -0.31541 2.32101 -0.75383 75 3PX -0.12404 -0.02896 0.21038 -0.55526 0.10787 76 3PY 0.08047 -0.13045 -0.22379 -0.30999 -0.40039 77 3PZ -0.01473 -0.08887 -0.15636 -0.30675 0.22594 78 4XX 0.01861 0.03179 -0.09767 0.01733 -0.14445 79 4YY 0.05145 0.10575 -0.16892 0.02961 0.25849 80 4ZZ -0.06309 -0.12121 0.28395 -0.07868 -0.09820 81 4XY -0.15453 -0.06306 0.05943 0.05626 0.04651 82 4XZ 0.12711 0.04606 -0.07134 -0.02080 -0.04779 83 4YZ -0.13721 0.20391 0.18081 -0.11552 0.33170 84 10 H 1S 0.06140 -0.07454 -0.01825 -0.05765 0.06098 85 2S 0.01003 -0.00769 0.01420 0.03042 0.03943 86 11 H 1S -0.04466 -0.12011 0.02876 -0.27075 0.08714 87 2S -0.01716 0.02476 0.21421 -0.35537 0.16119 88 12 C 1S 0.00373 -0.01294 0.00709 0.05497 0.02619 89 2S -0.08107 -0.30646 -0.08908 0.65052 0.36099 90 2PX 0.00023 -0.01996 -0.05482 -0.05459 -0.01049 91 2PY 0.00509 -0.16766 0.04660 -0.05848 -0.11476 92 2PZ 0.03432 0.05642 0.19567 -0.04866 -0.13343 93 3S 0.02649 0.34513 -0.31541 -2.32101 -0.75383 94 3PX -0.12404 -0.02896 0.21038 0.55526 0.10787 95 3PY -0.08047 0.13045 0.22379 -0.30999 0.40039 96 3PZ -0.01473 -0.08887 -0.15636 0.30675 0.22594 97 4XX 0.01861 0.03179 -0.09767 -0.01733 -0.14445 98 4YY 0.05145 0.10575 -0.16892 -0.02961 0.25849 99 4ZZ -0.06309 -0.12121 0.28395 0.07868 -0.09820 100 4XY 0.15453 0.06306 -0.05943 0.05626 -0.04651 101 4XZ 0.12711 0.04606 -0.07134 0.02080 -0.04779 102 4YZ 0.13721 -0.20391 -0.18081 -0.11552 -0.33170 103 13 H 1S 0.06140 -0.07454 -0.01825 0.05765 0.06098 104 2S 0.01003 -0.00769 0.01420 -0.03042 0.03943 105 14 H 1S -0.04466 -0.12011 0.02876 0.27075 0.08714 106 2S -0.01716 0.02476 0.21421 0.35537 0.16119 107 15 C 1S -0.03250 0.00025 -0.01609 0.00000 -0.02641 108 2S -0.44319 0.11400 -0.17803 0.00000 -0.49070 109 2PX 0.05838 0.03870 0.08617 0.00000 -0.01179 110 2PY 0.00000 0.00000 0.00000 0.13668 0.00000 111 2PZ -0.03685 0.02615 -0.08865 0.00000 -0.07847 112 3S 2.19368 -0.50861 1.30365 0.00000 2.11997 113 3PX 0.26629 -0.07352 0.01528 0.00000 0.27465 114 3PY 0.00000 0.00000 0.00000 0.44926 0.00000 115 3PZ -0.52964 0.24569 -0.18290 0.00000 -0.47714 116 4XX 0.01951 -0.02747 -0.10729 0.00000 0.06213 117 4YY 0.07332 -0.05067 0.22694 0.00000 0.13446 118 4ZZ -0.10049 0.05995 -0.12580 0.00000 -0.15151 119 4XY 0.00000 0.00000 0.00000 -0.06906 0.00000 120 4XZ -0.12534 0.02147 0.10767 0.00000 -0.04709 121 4YZ 0.00000 0.00000 0.00000 -0.23092 0.00000 122 16 C 1S 0.00514 -0.00108 0.00756 0.04827 0.00322 123 2S 0.06253 0.24186 0.05769 0.47213 -0.16451 124 2PX 0.08482 0.06136 0.07116 0.02726 -0.02061 125 2PY 0.11575 -0.19456 0.07994 0.08869 0.09542 126 2PZ 0.09399 0.05832 -0.00058 0.00128 -0.09599 127 3S 0.05306 0.16654 -0.36297 -2.23752 0.07165 128 3PX -0.50349 -0.06130 0.01505 -0.08375 -0.16702 129 3PY -0.02498 0.55262 -0.37489 0.36891 -0.41417 130 3PZ -0.21103 -0.09329 -0.06721 0.02500 0.39074 131 4XX -0.09899 0.02064 -0.04945 0.13482 0.04573 132 4YY 0.20032 -0.07526 0.09366 -0.01876 -0.03122 133 4ZZ -0.10183 0.02777 -0.05921 -0.09310 -0.00136 134 4XY 0.05219 0.21083 0.20367 0.22634 -0.08230 135 4XZ -0.21502 0.00546 -0.03303 0.01705 0.08098 136 4YZ -0.03414 0.24262 -0.17578 -0.19179 -0.10084 137 17 C 1S 0.00514 -0.00108 0.00756 -0.04827 0.00322 138 2S 0.06253 0.24186 0.05769 -0.47213 -0.16451 139 2PX 0.08482 0.06136 0.07116 -0.02726 -0.02061 140 2PY -0.11575 0.19456 -0.07994 0.08869 -0.09542 141 2PZ 0.09399 0.05832 -0.00058 -0.00128 -0.09599 142 3S 0.05306 0.16654 -0.36297 2.23752 0.07165 143 3PX -0.50350 -0.06130 0.01505 0.08375 -0.16702 144 3PY 0.02498 -0.55262 0.37489 0.36891 0.41417 145 3PZ -0.21103 -0.09329 -0.06721 -0.02500 0.39074 146 4XX -0.09899 0.02064 -0.04945 -0.13482 0.04573 147 4YY 0.20032 -0.07526 0.09366 0.01876 -0.03122 148 4ZZ -0.10183 0.02777 -0.05921 0.09310 -0.00136 149 4XY -0.05219 -0.21083 -0.20367 0.22634 0.08230 150 4XZ -0.21502 0.00546 -0.03303 -0.01705 0.08098 151 4YZ 0.03414 -0.24262 0.17578 -0.19179 0.10084 152 18 H 1S -0.18016 0.08943 -0.09804 0.00000 -0.25361 153 2S -0.27360 0.03959 -0.20123 0.00000 -0.19959 154 19 H 1S -0.00694 0.02791 0.01432 0.21234 0.05347 155 2S -0.13173 -0.12115 0.06317 0.17247 0.18140 156 20 H 1S -0.00694 0.02791 0.01432 -0.21234 0.05347 157 2S -0.13173 -0.12115 0.06317 -0.17247 0.18140 158 21 H 1S -0.06411 -0.03967 0.00395 0.00000 0.01653 159 2S -0.12924 -0.06293 -0.16082 0.00000 -0.20808 160 22 O 1S 0.03841 -0.00952 0.00852 -0.00467 0.03423 161 2S 0.54842 -0.07281 0.24706 0.07787 0.50056 162 2PX -0.04157 0.03062 0.02664 0.06247 -0.00656 163 2PY 0.07896 -0.02468 0.06965 0.08912 0.03934 164 2PZ -0.05531 -0.01548 0.00623 -0.09216 -0.01358 165 3S -1.85080 0.28610 -0.60735 -0.16108 -1.69218 166 3PX 0.14589 -0.12737 0.26989 -0.46630 0.10124 167 3PY -0.61562 0.23970 -0.37690 -0.00154 -0.57929 168 3PZ 0.05546 0.06650 -0.21000 0.31506 -0.10252 169 4XX 0.25001 0.03037 0.05056 0.16060 0.09454 170 4YY 0.23808 -0.01267 0.02202 -0.28747 0.18158 171 4ZZ -0.10102 -0.08506 0.07448 0.13184 0.06035 172 4XY 0.01752 -0.00057 -0.04516 -0.08945 0.04152 173 4XZ -0.06140 0.08132 -0.06244 -0.07763 -0.15949 174 4YZ 0.12494 -0.05386 0.10393 0.15933 0.08189 175 23 O 1S 0.03841 -0.00952 0.00852 0.00467 0.03423 176 2S 0.54842 -0.07281 0.24706 -0.07787 0.50056 177 2PX -0.04157 0.03062 0.02664 -0.06247 -0.00656 178 2PY -0.07896 0.02468 -0.06965 0.08912 -0.03934 179 2PZ -0.05531 -0.01548 0.00623 0.09216 -0.01358 180 3S -1.85080 0.28610 -0.60735 0.16108 -1.69218 181 3PX 0.14589 -0.12737 0.26989 0.46630 0.10124 182 3PY 0.61562 -0.23970 0.37690 -0.00154 0.57929 183 3PZ 0.05546 0.06650 -0.21000 -0.31506 -0.10252 184 4XX 0.25001 0.03037 0.05056 -0.16060 0.09454 185 4YY 0.23808 -0.01267 0.02202 0.28747 0.18158 186 4ZZ -0.10102 -0.08506 0.07448 -0.13184 0.06035 187 4XY -0.01752 0.00057 0.04516 -0.08945 -0.04152 188 4XZ -0.06140 0.08132 -0.06244 0.07763 -0.15949 189 4YZ -0.12494 0.05386 -0.10393 0.15933 -0.08189 131 132 133 134 135 V V V V V Eigenvalues -- 1.77146 1.78118 1.83546 1.83724 1.87127 1 1 C 1S -0.00743 -0.01891 -0.03001 0.01358 -0.02106 2 2S -0.09753 -0.01813 -0.04490 0.17367 -0.25956 3 2PX 0.20875 -0.17161 0.19884 -0.07652 0.00366 4 2PY 0.03464 -0.02180 -0.08519 -0.12677 -0.00551 5 2PZ 0.00686 -0.08243 -0.06077 0.03843 -0.08509 6 3S 0.44599 0.61199 0.65654 -1.12930 0.96386 7 3PX -0.22989 0.47322 -0.31167 -0.19430 -0.26512 8 3PY -0.40786 -0.24418 0.00682 1.07215 -0.14196 9 3PZ -0.01716 0.09411 0.14295 0.59436 0.04599 10 4XX -0.02909 -0.18165 -0.01734 -0.07482 -0.10640 11 4YY 0.02961 -0.01767 0.05593 -0.10794 0.00742 12 4ZZ 0.02068 0.17390 -0.05870 0.19429 0.10579 13 4XY 0.13189 -0.24898 0.10666 0.28139 0.06774 14 4XZ 0.19901 0.06246 0.14254 0.04926 -0.03501 15 4YZ 0.06175 -0.05934 -0.04443 -0.16051 0.02565 16 2 H 1S 0.02607 0.02102 -0.11545 -0.04361 -0.07580 17 2S 0.12410 0.05215 -0.04156 -0.34451 -0.08297 18 3 C 1S 0.00420 -0.00752 0.00546 -0.04941 -0.00914 19 2S 0.25881 -0.28127 0.16783 -0.48030 -0.01184 20 2PX -0.05915 0.05817 -0.03062 0.02680 -0.02370 21 2PY 0.02824 0.04737 0.03866 -0.14383 0.03808 22 2PZ -0.02686 -0.03441 0.01270 0.01719 0.06248 23 3S -0.23286 0.51269 -0.12824 3.76194 -0.00460 24 3PX 0.44449 -0.08363 0.25259 -2.18017 0.06404 25 3PY 0.18443 -0.33377 0.03881 -1.74008 -0.05223 26 3PZ -0.09507 -0.04281 -0.13697 0.93098 -0.10101 27 4XX -0.23538 0.00831 -0.07647 -0.06229 -0.08451 28 4YY 0.06182 -0.03547 0.08617 0.08697 0.09014 29 4ZZ 0.17700 0.02468 -0.00757 0.02473 -0.06975 30 4XY 0.20089 0.04647 0.18599 0.00903 0.03907 31 4XZ -0.07003 0.00697 0.16628 0.29530 0.08305 32 4YZ -0.13121 -0.04632 -0.15008 -0.00813 0.08978 33 4 H 1S -0.22080 -0.04202 -0.12940 0.41370 0.04593 34 2S -0.10694 0.02107 -0.06176 0.74427 -0.06065 35 5 C 1S 0.00420 0.00752 0.00546 0.04941 -0.00914 36 2S 0.25881 0.28127 0.16783 0.48030 -0.01184 37 2PX -0.05915 -0.05817 -0.03062 -0.02680 -0.02370 38 2PY -0.02824 0.04737 -0.03866 -0.14383 -0.03808 39 2PZ -0.02686 0.03441 0.01270 -0.01719 0.06248 40 3S -0.23286 -0.51269 -0.12825 -3.76194 -0.00460 41 3PX 0.44449 0.08363 0.25259 2.18017 0.06404 42 3PY -0.18443 -0.33377 -0.03881 -1.74008 0.05223 43 3PZ -0.09507 0.04281 -0.13697 -0.93098 -0.10101 44 4XX -0.23538 -0.00831 -0.07647 0.06229 -0.08451 45 4YY 0.06182 0.03547 0.08617 -0.08698 0.09014 46 4ZZ 0.17700 -0.02468 -0.00757 -0.02473 -0.06975 47 4XY -0.20089 0.04647 -0.18599 0.00903 -0.03907 48 4XZ -0.07003 -0.00697 0.16628 -0.29530 0.08305 49 4YZ 0.13121 -0.04632 0.15008 -0.00813 -0.08978 50 6 H 1S -0.22080 0.04202 -0.12940 -0.41370 0.04593 51 2S -0.10694 -0.02107 -0.06176 -0.74427 -0.06065 52 7 C 1S -0.00743 0.01891 -0.03001 -0.01358 -0.02106 53 2S -0.09753 0.01813 -0.04491 -0.17367 -0.25956 54 2PX 0.20875 0.17161 0.19884 0.07652 0.00366 55 2PY -0.03464 -0.02180 0.08519 -0.12677 0.00551 56 2PZ 0.00686 0.08243 -0.06077 -0.03843 -0.08509 57 3S 0.44599 -0.61199 0.65654 1.12930 0.96386 58 3PX -0.22989 -0.47322 -0.31167 0.19430 -0.26512 59 3PY 0.40786 -0.24418 -0.00682 1.07215 0.14196 60 3PZ -0.01716 -0.09411 0.14295 -0.59436 0.04599 61 4XX -0.02909 0.18165 -0.01734 0.07482 -0.10640 62 4YY 0.02961 0.01767 0.05593 0.10794 0.00742 63 4ZZ 0.02068 -0.17390 -0.05870 -0.19429 0.10579 64 4XY -0.13190 -0.24898 -0.10666 0.28139 -0.06774 65 4XZ 0.19901 -0.06246 0.14254 -0.04926 -0.03501 66 4YZ -0.06175 -0.05934 0.04443 -0.16051 -0.02565 67 8 H 1S 0.02607 -0.02102 -0.11545 0.04361 -0.07580 68 2S 0.12410 -0.05215 -0.04155 0.34451 -0.08297 69 9 C 1S 0.00580 0.02509 0.00809 0.08461 0.00076 70 2S 0.06785 0.02988 0.00294 0.77010 -0.02968 71 2PX -0.00979 0.05247 -0.05562 0.02354 -0.02716 72 2PY 0.01649 -0.01070 0.01363 0.02336 -0.05948 73 2PZ -0.03117 0.09600 -0.00404 -0.02314 0.10235 74 3S -0.25935 -0.63217 -0.23573 -2.65645 -0.19519 75 3PX 0.11583 -0.81108 0.22978 -0.29485 0.04605 76 3PY -0.00965 0.13694 -0.07673 0.47551 -0.02948 77 3PZ 0.12061 -0.05622 0.13244 0.17852 -0.01933 78 4XX -0.02221 -0.04065 -0.03131 -0.12478 -0.00914 79 4YY 0.10321 -0.01919 0.10416 -0.05195 -0.12233 80 4ZZ -0.09908 0.08435 -0.07128 0.22053 0.13763 81 4XY -0.02138 0.05996 0.01252 0.00790 0.03120 82 4XZ 0.09157 -0.01492 0.00526 -0.00430 -0.11660 83 4YZ -0.09120 -0.02393 -0.01890 0.03925 0.04077 84 10 H 1S 0.01608 0.22648 0.01179 0.30489 0.02589 85 2S -0.03372 0.22734 -0.10370 0.24794 0.02729 86 11 H 1S 0.08098 -0.07228 0.08330 0.23748 -0.02172 87 2S 0.05894 -0.17246 0.03059 0.02198 0.01468 88 12 C 1S 0.00580 -0.02509 0.00809 -0.08461 0.00076 89 2S 0.06785 -0.02988 0.00294 -0.77010 -0.02968 90 2PX -0.00979 -0.05247 -0.05562 -0.02354 -0.02716 91 2PY -0.01649 -0.01070 -0.01363 0.02336 0.05948 92 2PZ -0.03117 -0.09600 -0.00404 0.02314 0.10235 93 3S -0.25934 0.63217 -0.23573 2.65645 -0.19519 94 3PX 0.11583 0.81108 0.22978 0.29485 0.04605 95 3PY 0.00965 0.13694 0.07674 0.47551 0.02948 96 3PZ 0.12061 0.05622 0.13244 -0.17852 -0.01933 97 4XX -0.02221 0.04065 -0.03131 0.12478 -0.00914 98 4YY 0.10321 0.01919 0.10416 0.05195 -0.12233 99 4ZZ -0.09908 -0.08434 -0.07128 -0.22053 0.13763 100 4XY 0.02138 0.05996 -0.01252 0.00790 -0.03120 101 4XZ 0.09157 0.01492 0.00526 0.00430 -0.11660 102 4YZ 0.09120 -0.02393 0.01890 0.03925 -0.04077 103 13 H 1S 0.01608 -0.22648 0.01179 -0.30489 0.02589 104 2S -0.03372 -0.22734 -0.10370 -0.24794 0.02729 105 14 H 1S 0.08098 0.07228 0.08330 -0.23748 -0.02172 106 2S 0.05894 0.17246 0.03059 -0.02198 0.01468 107 15 C 1S -0.03502 0.00000 -0.02559 0.00000 -0.03808 108 2S -0.29181 0.00000 -0.42595 0.00000 -0.38904 109 2PX 0.11334 0.00000 -0.13492 0.00000 -0.04640 110 2PY 0.00000 0.03665 0.00000 0.02500 0.00000 111 2PZ -0.10606 0.00000 0.04111 0.00000 -0.02750 112 3S 1.93242 0.00000 1.02392 0.00000 1.44521 113 3PX 0.01544 0.00000 0.82520 0.00000 0.56738 114 3PY 0.00000 0.03706 0.00000 0.06217 0.00000 115 3PZ -0.36775 0.00000 0.10371 0.00000 -0.21476 116 4XX -0.06587 0.00000 0.21214 0.00000 0.20562 117 4YY 0.21572 0.00000 -0.29280 0.00000 -0.15320 118 4ZZ -0.13883 0.00000 0.10117 0.00000 -0.01675 119 4XY 0.00000 -0.04359 0.00000 0.05715 0.00000 120 4XZ 0.10684 0.00000 -0.21984 0.00000 -0.20560 121 4YZ 0.00000 -0.07486 0.00000 0.04221 0.00000 122 16 C 1S -0.00514 -0.03749 0.02286 0.02818 0.00422 123 2S -0.13908 -0.24186 -0.00218 0.32042 0.46235 124 2PX -0.13199 0.12144 -0.22133 0.05368 0.03486 125 2PY -0.13518 -0.02727 0.10118 0.03392 -0.23723 126 2PZ -0.05665 0.06426 0.05745 -0.08282 0.04753 127 3S -0.13216 1.66833 -0.14680 -0.68610 -0.55490 128 3PX 0.25484 -1.32132 0.15864 -0.42517 -0.37776 129 3PY 0.02112 -0.19974 -0.05977 0.42278 0.31984 130 3PZ -0.12339 -0.42789 -0.12576 0.87870 -0.29827 131 4XX 0.16414 -0.04703 -0.14348 0.02871 0.22395 132 4YY -0.26594 0.03942 0.29788 -0.02170 -0.29738 133 4ZZ 0.08345 -0.00911 -0.11977 0.02564 -0.00407 134 4XY 0.26178 0.03260 -0.12644 0.11318 -0.29637 135 4XZ -0.01133 -0.34070 0.21961 0.03317 -0.11831 136 4YZ 0.01978 0.08699 0.12584 -0.07430 0.11911 137 17 C 1S -0.00514 0.03749 0.02286 -0.02818 0.00422 138 2S -0.13908 0.24186 -0.00218 -0.32042 0.46235 139 2PX -0.13199 -0.12144 -0.22133 -0.05368 0.03486 140 2PY 0.13518 -0.02727 -0.10118 0.03392 0.23723 141 2PZ -0.05665 -0.06426 0.05745 0.08282 0.04753 142 3S -0.13216 -1.66833 -0.14680 0.68610 -0.55490 143 3PX 0.25484 1.32132 0.15864 0.42517 -0.37776 144 3PY -0.02112 -0.19974 0.05977 0.42278 -0.31984 145 3PZ -0.12339 0.42789 -0.12576 -0.87870 -0.29827 146 4XX 0.16414 0.04703 -0.14348 -0.02870 0.22395 147 4YY -0.26594 -0.03942 0.29788 0.02170 -0.29738 148 4ZZ 0.08345 0.00911 -0.11977 -0.02564 -0.00407 149 4XY -0.26178 0.03261 0.12644 0.11318 0.29637 150 4XZ -0.01133 0.34070 0.21961 -0.03317 -0.11831 151 4YZ -0.01978 0.08699 -0.12584 -0.07430 -0.11911 152 18 H 1S -0.21513 0.00000 -0.03334 0.00000 -0.15192 153 2S -0.29738 0.00000 0.22243 0.00000 0.05341 154 19 H 1S -0.03199 -0.23243 0.11271 0.16038 0.03890 155 2S -0.06418 -0.28933 -0.06850 0.37781 -0.08965 156 20 H 1S -0.03199 0.23243 0.11271 -0.16038 0.03890 157 2S -0.06418 0.28933 -0.06850 -0.37781 -0.08965 158 21 H 1S -0.04450 0.00000 -0.26200 0.00000 -0.14313 159 2S -0.12049 0.00000 -0.16401 0.00000 -0.11483 160 22 O 1S 0.02087 -0.03415 0.00427 -0.01064 0.03579 161 2S 0.22332 -0.34662 0.31520 -0.09811 0.20772 162 2PX -0.10472 0.09725 0.15868 -0.02135 -0.14719 163 2PY 0.05136 -0.00920 0.02314 0.09376 -0.05925 164 2PZ 0.04254 0.07783 0.00397 0.02481 0.05815 165 3S -0.78070 1.43273 -0.73080 0.50323 -1.05341 166 3PX 0.45811 0.20582 -0.32957 0.15963 0.06232 167 3PY -0.41935 0.20105 -0.13486 -0.14886 -0.18463 168 3PZ -0.26882 -0.39699 -0.07905 0.00823 -0.02629 169 4XX 0.08990 -0.32934 0.03034 0.00848 0.20007 170 4YY 0.05065 -0.11137 0.17639 -0.12972 0.13989 171 4ZZ 0.02693 0.17424 -0.03032 0.02560 -0.14582 172 4XY 0.03488 -0.10596 -0.01292 -0.08426 0.16708 173 4XZ -0.02105 -0.04323 0.04073 -0.11304 -0.08661 174 4YZ 0.10920 -0.21127 -0.08398 0.02644 -0.03245 175 23 O 1S 0.02087 0.03415 0.00427 0.01064 0.03579 176 2S 0.22332 0.34662 0.31521 0.09811 0.20772 177 2PX -0.10472 -0.09725 0.15868 0.02135 -0.14719 178 2PY -0.05136 -0.00920 -0.02314 0.09376 0.05925 179 2PZ 0.04254 -0.07783 0.00397 -0.02481 0.05815 180 3S -0.78070 -1.43273 -0.73080 -0.50323 -1.05341 181 3PX 0.45811 -0.20582 -0.32957 -0.15963 0.06232 182 3PY 0.41935 0.20105 0.13486 -0.14886 0.18463 183 3PZ -0.26882 0.39699 -0.07905 -0.00823 -0.02629 184 4XX 0.08990 0.32934 0.03034 -0.00848 0.20007 185 4YY 0.05065 0.11137 0.17639 0.12972 0.13989 186 4ZZ 0.02693 -0.17424 -0.03032 -0.02560 -0.14582 187 4XY -0.03488 -0.10596 0.01292 -0.08426 -0.16708 188 4XZ -0.02105 0.04323 0.04073 0.11304 -0.08661 189 4YZ -0.10920 -0.21127 0.08398 0.02644 0.03245 136 137 138 139 140 V V V V V Eigenvalues -- 1.90599 1.92547 1.93274 1.99707 2.01135 1 1 C 1S -0.00054 0.01683 -0.01644 -0.05013 -0.00722 2 2S 0.06778 -0.29603 -0.20303 -0.79854 -0.21842 3 2PX 0.04200 0.05285 0.07938 0.13509 0.04858 4 2PY -0.05551 0.10313 0.06490 0.14604 0.04586 5 2PZ 0.17192 0.07687 0.16457 -0.00929 -0.02424 6 3S -0.35278 0.18980 0.63029 2.54322 0.55893 7 3PX 0.02848 -0.09871 0.03627 0.00760 -0.10377 8 3PY 0.43560 -0.28405 -0.90847 -0.19739 0.33812 9 3PZ -0.50503 -0.03255 0.13787 0.09890 0.23177 10 4XX 0.08766 0.23990 0.19020 -0.19454 -0.09659 11 4YY -0.03006 -0.01308 -0.05685 0.37274 0.24426 12 4ZZ -0.05845 -0.16299 -0.15137 -0.09399 -0.09341 13 4XY -0.01848 -0.03236 0.07717 -0.00996 -0.03019 14 4XZ 0.37100 0.06018 -0.08683 0.09396 -0.02292 15 4YZ 0.16775 -0.05383 0.14786 -0.04961 -0.02623 16 2 H 1S -0.03394 0.07487 0.18994 -0.49884 -0.31049 17 2S -0.13732 0.01393 0.22952 -0.04276 -0.08635 18 3 C 1S -0.01582 -0.00570 0.00645 0.00614 0.00168 19 2S -0.27604 -0.15063 -0.09409 0.22738 0.02381 20 2PX 0.00338 0.06061 0.10935 -0.07732 -0.01694 21 2PY 0.03060 -0.01513 -0.04029 0.10910 0.05460 22 2PZ -0.02225 -0.05496 -0.03218 0.05455 0.01597 23 3S 1.34457 0.15584 -0.58091 -1.12900 0.11148 24 3PX -0.52053 -0.08818 0.04432 0.92132 0.05687 25 3PY -0.72955 0.06795 0.35940 0.05122 -0.12289 26 3PZ 0.40713 0.05224 -0.20892 -0.56120 -0.10044 27 4XX -0.02104 0.15737 0.16272 0.09689 0.09272 28 4YY -0.02087 -0.02618 0.00393 -0.00815 -0.00556 29 4ZZ 0.06597 -0.12697 -0.17027 -0.10726 -0.07940 30 4XY 0.11452 -0.07578 -0.01610 0.12738 0.05882 31 4XZ 0.10123 -0.05445 0.08510 0.04699 0.00571 32 4YZ 0.03297 -0.08187 0.09249 -0.06004 -0.02858 33 4 H 1S 0.07273 -0.05022 -0.01513 -0.16075 -0.06881 34 2S 0.21960 0.02539 -0.06217 -0.19928 0.01357 35 5 C 1S 0.01582 -0.00570 -0.00645 -0.00614 -0.00168 36 2S 0.27604 -0.15063 0.09409 -0.22738 -0.02381 37 2PX -0.00338 0.06061 -0.10935 0.07732 0.01694 38 2PY 0.03060 0.01513 -0.04029 0.10910 0.05460 39 2PZ 0.02225 -0.05496 0.03218 -0.05455 -0.01597 40 3S -1.34457 0.15584 0.58091 1.12900 -0.11149 41 3PX 0.52053 -0.08818 -0.04432 -0.92132 -0.05687 42 3PY -0.72955 -0.06795 0.35940 0.05122 -0.12290 43 3PZ -0.40713 0.05224 0.20892 0.56120 0.10044 44 4XX 0.02104 0.15737 -0.16272 -0.09689 -0.09272 45 4YY 0.02087 -0.02618 -0.00393 0.00815 0.00556 46 4ZZ -0.06598 -0.12697 0.17027 0.10726 0.07940 47 4XY 0.11452 0.07578 -0.01610 0.12738 0.05882 48 4XZ -0.10123 -0.05445 -0.08510 -0.04699 -0.00571 49 4YZ 0.03297 0.08187 0.09249 -0.06004 -0.02859 50 6 H 1S -0.07273 -0.05022 0.01513 0.16075 0.06881 51 2S -0.21960 0.02539 0.06217 0.19928 -0.01357 52 7 C 1S 0.00054 0.01683 0.01644 0.05013 0.00722 53 2S -0.06778 -0.29603 0.20303 0.79854 0.21841 54 2PX -0.04200 0.05285 -0.07938 -0.13509 -0.04858 55 2PY -0.05551 -0.10313 0.06490 0.14604 0.04586 56 2PZ -0.17192 0.07687 -0.16457 0.00929 0.02424 57 3S 0.35278 0.18980 -0.63029 -2.54322 -0.55892 58 3PX -0.02848 -0.09871 -0.03627 -0.00760 0.10377 59 3PY 0.43560 0.28405 -0.90846 -0.19739 0.33813 60 3PZ 0.50503 -0.03255 -0.13787 -0.09890 -0.23177 61 4XX -0.08766 0.23990 -0.19020 0.19454 0.09659 62 4YY 0.03006 -0.01308 0.05685 -0.37274 -0.24426 63 4ZZ 0.05845 -0.16299 0.15137 0.09399 0.09341 64 4XY -0.01848 0.03236 0.07717 -0.00996 -0.03019 65 4XZ -0.37100 0.06018 0.08683 -0.09396 0.02292 66 4YZ 0.16775 0.05382 0.14786 -0.04961 -0.02623 67 8 H 1S 0.03394 0.07487 -0.18994 0.49884 0.31049 68 2S 0.13732 0.01393 -0.22952 0.04276 0.08635 69 9 C 1S -0.00036 -0.01848 0.01868 0.02536 0.00315 70 2S 0.33100 0.43922 0.40350 0.12816 0.01089 71 2PX 0.08419 -0.02177 -0.05527 -0.01780 -0.01057 72 2PY 0.00875 -0.21443 0.04203 0.09045 0.03510 73 2PZ -0.13181 -0.05700 -0.05390 0.07622 -0.00678 74 3S -0.29958 -0.20402 -1.58212 -1.08718 -0.05837 75 3PX -0.93147 0.01750 0.59775 0.15985 0.11491 76 3PY 0.23906 0.40465 0.47108 -0.32923 -0.34120 77 3PZ 0.07886 0.24774 0.51625 0.17359 0.05301 78 4XX 0.14205 0.37463 0.17534 -0.03870 -0.06767 79 4YY 0.03708 -0.41598 -0.00576 -0.03265 0.00435 80 4ZZ -0.20141 0.01335 -0.18208 0.10419 0.08101 81 4XY 0.24293 -0.03310 -0.03208 0.14134 -0.02133 82 4XZ -0.13573 -0.00815 0.05930 -0.12309 -0.02013 83 4YZ -0.01905 -0.05304 0.07618 0.24706 0.14653 84 10 H 1S 0.13678 -0.15691 -0.13278 0.04176 0.00513 85 2S 0.31931 -0.01287 -0.15005 0.11752 0.01481 86 11 H 1S -0.22112 -0.21625 0.09571 0.06315 0.04584 87 2S -0.25164 0.02465 0.23820 0.24012 0.04632 88 12 C 1S 0.00036 -0.01848 -0.01868 -0.02536 -0.00315 89 2S -0.33100 0.43922 -0.40350 -0.12816 -0.01089 90 2PX -0.08419 -0.02177 0.05527 0.01780 0.01057 91 2PY 0.00875 0.21443 0.04203 0.09045 0.03510 92 2PZ 0.13181 -0.05700 0.05390 -0.07622 0.00679 93 3S 0.29958 -0.20402 1.58212 1.08718 0.05837 94 3PX 0.93147 0.01750 -0.59775 -0.15985 -0.11491 95 3PY 0.23906 -0.40465 0.47108 -0.32923 -0.34120 96 3PZ -0.07886 0.24774 -0.51625 -0.17359 -0.05301 97 4XX -0.14205 0.37463 -0.17534 0.03870 0.06767 98 4YY -0.03708 -0.41598 0.00576 0.03265 -0.00435 99 4ZZ 0.20141 0.01335 0.18208 -0.10419 -0.08101 100 4XY 0.24293 0.03310 -0.03208 0.14134 -0.02133 101 4XZ 0.13573 -0.00815 -0.05930 0.12309 0.02013 102 4YZ -0.01905 0.05304 0.07618 0.24706 0.14653 103 13 H 1S -0.13678 -0.15691 0.13278 -0.04176 -0.00513 104 2S -0.31931 -0.01287 0.15005 -0.11752 -0.01481 105 14 H 1S 0.22112 -0.21625 -0.09571 -0.06315 -0.04584 106 2S 0.25164 0.02465 -0.23820 -0.24012 -0.04632 107 15 C 1S 0.00000 -0.02719 0.00000 0.00000 0.00000 108 2S 0.00000 -0.38701 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.05605 0.00000 0.00000 0.00000 110 2PY -0.02450 0.00000 0.09886 0.21292 -0.25287 111 2PZ 0.00000 -0.05466 0.00000 0.00000 0.00000 112 3S 0.00000 1.44015 0.00000 0.00000 0.00001 113 3PX 0.00000 0.24500 0.00000 0.00000 0.00000 114 3PY 0.02045 0.00000 0.02629 -0.00493 0.21269 115 3PZ 0.00000 -0.41958 0.00000 0.00000 0.00000 116 4XX 0.00000 0.11936 0.00000 0.00000 0.00000 117 4YY 0.00000 0.06938 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.16386 0.00000 0.00000 0.00000 119 4XY 0.10264 0.00000 -0.02624 -0.24306 0.52115 120 4XZ 0.00000 -0.04167 0.00000 0.00000 0.00000 121 4YZ -0.02667 0.00000 0.02658 0.17878 -0.42423 122 16 C 1S 0.02507 0.00721 -0.04702 -0.00721 -0.03175 123 2S -0.03585 0.05043 -0.87782 -0.31070 -0.06759 124 2PX -0.14125 -0.05049 -0.08224 -0.00558 -0.05424 125 2PY -0.05338 -0.01697 0.04364 0.06460 0.02491 126 2PZ -0.08162 -0.01677 -0.10327 -0.11290 0.07599 127 3S 0.09848 -0.24040 2.38318 0.46413 1.03121 128 3PX -0.25921 0.05472 -0.73125 -0.15636 -0.16033 129 3PY -0.20727 0.00368 -0.02030 -0.77222 -0.38090 130 3PZ 0.58531 0.12519 0.08520 0.45292 -0.24893 131 4XX 0.02907 0.02776 -0.00697 0.09137 -0.05216 132 4YY -0.01967 -0.01771 -0.04333 -0.03478 0.10726 133 4ZZ 0.04123 -0.01757 0.12252 -0.02964 -0.04345 134 4XY -0.06490 0.09512 0.19193 -0.03616 -0.08298 135 4XZ 0.19093 0.15147 -0.08159 0.00021 0.08152 136 4YZ 0.14011 0.12279 0.06528 -0.16916 -0.06511 137 17 C 1S -0.02507 0.00721 0.04702 0.00721 0.03175 138 2S 0.03585 0.05043 0.87782 0.31070 0.06759 139 2PX 0.14125 -0.05049 0.08224 0.00558 0.05424 140 2PY -0.05338 0.01697 0.04364 0.06460 0.02491 141 2PZ 0.08162 -0.01677 0.10327 0.11290 -0.07599 142 3S -0.09848 -0.24040 -2.38318 -0.46413 -1.03121 143 3PX 0.25921 0.05472 0.73125 0.15636 0.16033 144 3PY -0.20727 -0.00368 -0.02030 -0.77222 -0.38090 145 3PZ -0.58531 0.12519 -0.08520 -0.45292 0.24892 146 4XX -0.02907 0.02776 0.00697 -0.09137 0.05216 147 4YY 0.01967 -0.01771 0.04333 0.03478 -0.10726 148 4ZZ -0.04123 -0.01757 -0.12252 0.02964 0.04345 149 4XY -0.06490 -0.09512 0.19193 -0.03616 -0.08298 150 4XZ -0.19093 0.15147 0.08159 -0.00021 -0.08152 151 4YZ 0.14011 -0.12279 0.06528 -0.16916 -0.06511 152 18 H 1S 0.00000 -0.23184 0.00000 0.00000 0.00000 153 2S 0.00000 -0.10062 0.00000 0.00000 0.00000 154 19 H 1S 0.19171 0.11674 -0.31268 0.04835 -0.15271 155 2S 0.15453 0.06565 -0.25451 0.27190 -0.09179 156 20 H 1S -0.19171 0.11674 0.31268 -0.04835 0.15271 157 2S -0.15453 0.06565 0.25451 -0.27190 0.09179 158 21 H 1S 0.00000 0.04192 0.00000 0.00000 0.00000 159 2S 0.00000 -0.05277 0.00000 0.00000 0.00000 160 22 O 1S -0.00497 0.00810 -0.02537 -0.00035 -0.02568 161 2S -0.23468 0.28424 -0.32692 -0.23369 0.08169 162 2PX -0.08467 0.02458 -0.00262 0.06736 -0.19381 163 2PY -0.05637 0.01471 0.08249 -0.11383 0.25255 164 2PZ 0.01926 -0.00771 0.06861 -0.11829 0.15625 165 3S 0.58635 -0.83725 1.35425 0.46490 0.30056 166 3PX 0.24367 0.11943 0.36420 -0.03538 0.33735 167 3PY 0.17290 -0.28163 -0.01715 0.23808 -0.18122 168 3PZ -0.00151 -0.11058 -0.29893 0.22677 -0.26823 169 4XX -0.13829 -0.08265 -0.01706 -0.01284 0.08441 170 4YY 0.05525 0.12317 -0.34387 -0.02435 -0.23835 171 4ZZ -0.00161 0.07738 0.12904 -0.07262 0.12415 172 4XY 0.03196 0.10594 -0.21146 -0.13463 0.09242 173 4XZ 0.02076 -0.12685 -0.06798 0.06854 0.02677 174 4YZ -0.18959 0.06862 0.08379 0.07958 -0.10134 175 23 O 1S 0.00497 0.00810 0.02537 0.00035 0.02568 176 2S 0.23468 0.28424 0.32692 0.23369 -0.08168 177 2PX 0.08467 0.02458 0.00262 -0.06736 0.19381 178 2PY -0.05637 -0.01471 0.08249 -0.11383 0.25255 179 2PZ -0.01926 -0.00771 -0.06861 0.11829 -0.15625 180 3S -0.58635 -0.83725 -1.35425 -0.46490 -0.30057 181 3PX -0.24367 0.11943 -0.36420 0.03538 -0.33735 182 3PY 0.17290 0.28163 -0.01715 0.23808 -0.18122 183 3PZ 0.00151 -0.11058 0.29893 -0.22677 0.26823 184 4XX 0.13829 -0.08265 0.01706 0.01284 -0.08441 185 4YY -0.05525 0.12317 0.34387 0.02435 0.23836 186 4ZZ 0.00161 0.07738 -0.12904 0.07262 -0.12415 187 4XY 0.03196 -0.10594 -0.21146 -0.13463 0.09242 188 4XZ -0.02076 -0.12685 0.06798 -0.06854 -0.02677 189 4YZ -0.18959 -0.06862 0.08379 0.07958 -0.10134 141 142 143 144 145 V V V V V Eigenvalues -- 2.01480 2.02178 2.05148 2.05680 2.07263 1 1 C 1S 0.01989 0.00086 -0.03761 -0.02342 0.01881 2 2S -0.61765 -0.14161 -0.13560 0.27511 0.00008 3 2PX -0.02870 0.02348 -0.28764 -0.02643 0.05648 4 2PY 0.20655 0.00536 -0.05120 -0.10666 0.01928 5 2PZ -0.01258 0.04788 0.21143 0.01390 -0.08986 6 3S 0.76273 0.27841 0.77680 0.05171 -0.50376 7 3PX -0.07396 0.17573 0.28488 0.28829 0.12444 8 3PY -0.88556 0.15031 0.77652 0.29560 0.10868 9 3PZ 0.12213 -0.25220 -0.50395 -0.07958 0.50832 10 4XX 0.02091 -0.05689 -0.03287 -0.13332 0.06235 11 4YY -0.07572 -0.07585 0.14891 0.08717 0.01639 12 4ZZ 0.17510 0.13686 -0.13531 -0.03488 -0.05630 13 4XY 0.01301 -0.19407 -0.08902 -0.10270 -0.10414 14 4XZ 0.02901 0.23330 -0.04131 0.09209 -0.03166 15 4YZ 0.04776 0.09572 0.21808 0.08187 -0.17280 16 2 H 1S 0.19144 -0.01264 -0.36141 -0.15290 0.02777 17 2S 0.23390 -0.11425 -0.27544 -0.13851 -0.05737 18 3 C 1S 0.01803 0.01873 -0.02685 0.01332 -0.00370 19 2S 0.02989 0.30456 -0.83518 0.35430 -0.01745 20 2PX -0.06270 -0.07295 0.21342 -0.05543 0.03335 21 2PY -0.09619 -0.14386 0.03137 -0.11431 -0.02669 22 2PZ 0.03092 0.03791 -0.12115 0.01520 -0.04820 23 3S -0.26357 -0.41656 3.38260 -0.40043 0.27130 24 3PX 0.13351 0.21906 -1.31139 0.22422 -0.10644 25 3PY 0.23703 0.14712 -2.24262 0.07493 0.13326 26 3PZ -0.05885 -0.09170 0.78117 -0.09138 -0.01060 27 4XX -0.02245 0.06946 -0.08215 0.06642 0.20976 28 4YY -0.06942 -0.24472 -0.01237 -0.22228 -0.05969 29 4ZZ 0.15964 0.24906 0.17854 0.19048 -0.13970 30 4XY -0.33238 -0.05519 0.06649 0.11487 0.07718 31 4XZ 0.07385 0.05816 -0.14975 0.06362 -0.02213 32 4YZ 0.19720 0.00240 -0.00521 -0.06711 -0.09872 33 4 H 1S 0.26691 0.05419 0.14830 -0.06089 -0.15630 34 2S -0.14227 -0.09433 0.66975 -0.04177 0.03023 35 5 C 1S 0.01803 0.01873 0.02685 0.01332 -0.00370 36 2S 0.02989 0.30456 0.83518 0.35430 -0.01745 37 2PX -0.06270 -0.07295 -0.21342 -0.05543 0.03335 38 2PY 0.09619 0.14386 0.03137 0.11431 0.02669 39 2PZ 0.03092 0.03791 0.12115 0.01520 -0.04820 40 3S -0.26357 -0.41656 -3.38260 -0.40043 0.27129 41 3PX 0.13351 0.21906 1.31139 0.22422 -0.10644 42 3PY -0.23703 -0.14712 -2.24262 -0.07493 -0.13327 43 3PZ -0.05885 -0.09170 -0.78117 -0.09138 -0.01060 44 4XX -0.02245 0.06946 0.08215 0.06642 0.20976 45 4YY -0.06942 -0.24472 0.01237 -0.22228 -0.05969 46 4ZZ 0.15964 0.24906 -0.17854 0.19048 -0.13970 47 4XY 0.33238 0.05519 0.06649 -0.11487 -0.07718 48 4XZ 0.07385 0.05816 0.14975 0.06362 -0.02213 49 4YZ -0.19720 -0.00240 -0.00521 0.06711 0.09872 50 6 H 1S 0.26691 0.05419 -0.14830 -0.06089 -0.15630 51 2S -0.14227 -0.09433 -0.66975 -0.04177 0.03023 52 7 C 1S 0.01989 0.00086 0.03761 -0.02342 0.01881 53 2S -0.61765 -0.14161 0.13560 0.27511 0.00008 54 2PX -0.02870 0.02347 0.28764 -0.02643 0.05648 55 2PY -0.20655 -0.00536 -0.05120 0.10666 -0.01928 56 2PZ -0.01258 0.04788 -0.21143 0.01390 -0.08986 57 3S 0.76273 0.27841 -0.77680 0.05171 -0.50376 58 3PX -0.07396 0.17573 -0.28488 0.28829 0.12444 59 3PY 0.88555 -0.15031 0.77652 -0.29560 -0.10868 60 3PZ 0.12213 -0.25220 0.50395 -0.07958 0.50832 61 4XX 0.02091 -0.05689 0.03287 -0.13332 0.06235 62 4YY -0.07572 -0.07585 -0.14891 0.08717 0.01639 63 4ZZ 0.17510 0.13686 0.13531 -0.03488 -0.05630 64 4XY -0.01301 0.19407 -0.08902 0.10270 0.10414 65 4XZ 0.02901 0.23330 0.04131 0.09209 -0.03165 66 4YZ -0.04776 -0.09572 0.21808 -0.08187 0.17280 67 8 H 1S 0.19144 -0.01264 0.36141 -0.15290 0.02777 68 2S 0.23390 -0.11425 0.27544 -0.13851 -0.05737 69 9 C 1S 0.01320 0.00138 0.02620 -0.02605 0.00904 70 2S -0.06536 0.19913 0.76009 0.00412 0.04397 71 2PX -0.00881 -0.07733 0.03413 -0.00994 -0.06976 72 2PY -0.01745 -0.08280 0.02592 -0.01053 0.01239 73 2PZ 0.07966 -0.02211 -0.19566 0.00205 -0.02740 74 3S -0.37754 -0.08701 -1.49542 0.28207 -0.28215 75 3PX -0.06911 0.24277 -0.42712 -0.18139 -0.02886 76 3PY 0.02774 0.08905 0.26181 -0.02881 -0.09366 77 3PZ 0.04624 0.04554 0.43739 -0.07637 0.02788 78 4XX -0.12876 -0.00928 0.02536 0.18950 -0.19593 79 4YY 0.06122 -0.13180 0.06432 -0.19570 0.11394 80 4ZZ 0.07959 0.12610 -0.15613 -0.04347 0.06061 81 4XY -0.03991 -0.07399 -0.24539 -0.17367 -0.14389 82 4XZ -0.03023 0.07057 0.16167 0.02731 -0.19551 83 4YZ -0.21404 0.06665 0.10904 0.22196 -0.10407 84 10 H 1S 0.15251 -0.04781 0.14550 -0.05985 0.26456 85 2S 0.03923 -0.10104 0.17087 0.05595 -0.06648 86 11 H 1S 0.07749 0.01083 0.01996 -0.25201 -0.03557 87 2S -0.01394 0.11833 -0.06581 0.01339 0.03127 88 12 C 1S 0.01320 0.00138 -0.02620 -0.02605 0.00904 89 2S -0.06536 0.19913 -0.76009 0.00412 0.04397 90 2PX -0.00881 -0.07733 -0.03413 -0.00994 -0.06976 91 2PY 0.01745 0.08280 0.02592 0.01053 -0.01239 92 2PZ 0.07966 -0.02211 0.19566 0.00205 -0.02740 93 3S -0.37754 -0.08701 1.49542 0.28207 -0.28215 94 3PX -0.06911 0.24277 0.42712 -0.18139 -0.02886 95 3PY -0.02774 -0.08905 0.26181 0.02881 0.09366 96 3PZ 0.04624 0.04554 -0.43739 -0.07637 0.02788 97 4XX -0.12876 -0.00928 -0.02536 0.18950 -0.19593 98 4YY 0.06122 -0.13180 -0.06432 -0.19570 0.11394 99 4ZZ 0.07959 0.12610 0.15613 -0.04347 0.06061 100 4XY 0.03991 0.07399 -0.24539 0.17367 0.14389 101 4XZ -0.03023 0.07057 -0.16167 0.02731 -0.19551 102 4YZ 0.21404 -0.06665 0.10904 -0.22196 0.10407 103 13 H 1S 0.15251 -0.04781 -0.14550 -0.05985 0.26456 104 2S 0.03923 -0.10104 -0.17087 0.05595 -0.06648 105 14 H 1S 0.07749 0.01083 -0.01996 -0.25201 -0.03557 106 2S -0.01393 0.11833 0.06581 0.01339 0.03127 107 15 C 1S -0.03745 0.01819 0.00000 -0.00946 -0.02193 108 2S -0.14131 0.05241 0.00000 0.22855 -0.23483 109 2PX 0.06465 0.03329 0.00000 0.11511 0.04489 110 2PY 0.00000 0.00000 0.03808 0.00000 0.00000 111 2PZ -0.06875 0.06586 0.00000 -0.04943 0.02837 112 3S 1.30126 -0.16668 0.00000 0.01617 0.89624 113 3PX 0.15855 0.44846 0.00000 -0.40822 0.66515 114 3PY 0.00000 0.00000 0.05413 0.00000 0.00000 115 3PZ -0.05000 0.50649 0.00000 -0.12320 0.13484 116 4XX 0.13334 -0.26277 0.00000 0.09427 -0.32397 117 4YY -0.28235 0.15478 0.00000 -0.29866 0.10791 118 4ZZ 0.17102 0.11137 0.00000 0.20684 0.21842 119 4XY 0.00000 0.00000 0.00147 0.00000 0.00000 120 4XZ 0.13860 -0.02689 0.00000 0.10655 -0.16652 121 4YZ 0.00000 0.00000 0.03354 0.00000 0.00000 122 16 C 1S 0.00350 0.00036 0.04097 -0.02930 -0.02474 123 2S 0.17783 -0.37571 0.48901 0.04788 0.13334 124 2PX -0.20160 -0.02927 0.09166 -0.08351 0.00408 125 2PY -0.04656 0.09420 0.06645 -0.01096 -0.08879 126 2PZ 0.06546 -0.08911 -0.03041 0.07191 -0.00168 127 3S -0.18809 0.09847 -1.63669 0.57504 0.61591 128 3PX -0.05373 0.02634 -0.75618 0.00037 0.28140 129 3PY 0.26246 -0.42040 -0.03019 0.09501 0.37652 130 3PZ -0.38420 0.64468 0.60139 -0.28500 0.05987 131 4XX 0.01605 0.12784 0.08279 -0.05442 -0.14506 132 4YY -0.01871 -0.00691 -0.03577 -0.14241 -0.26897 133 4ZZ 0.02098 -0.09694 -0.05482 0.15292 0.38271 134 4XY 0.14316 -0.05563 -0.09037 -0.13458 0.04661 135 4XZ 0.12969 0.00814 -0.09742 0.03073 0.06557 136 4YZ 0.00084 0.20733 -0.09583 -0.28689 -0.07160 137 17 C 1S 0.00350 0.00036 -0.04097 -0.02930 -0.02474 138 2S 0.17783 -0.37571 -0.48901 0.04788 0.13334 139 2PX -0.20160 -0.02927 -0.09166 -0.08351 0.00408 140 2PY 0.04656 -0.09420 0.06645 0.01096 0.08879 141 2PZ 0.06546 -0.08911 0.03041 0.07191 -0.00168 142 3S -0.18808 0.09847 1.63669 0.57504 0.61591 143 3PX -0.05373 0.02634 0.75618 0.00037 0.28140 144 3PY -0.26246 0.42040 -0.03019 -0.09501 -0.37652 145 3PZ -0.38420 0.64469 -0.60139 -0.28500 0.05987 146 4XX 0.01605 0.12784 -0.08279 -0.05442 -0.14506 147 4YY -0.01871 -0.00691 0.03577 -0.14241 -0.26897 148 4ZZ 0.02098 -0.09694 0.05482 0.15292 0.38271 149 4XY -0.14316 0.05563 -0.09037 0.13458 -0.04661 150 4XZ 0.12969 0.00814 0.09742 0.03073 0.06557 151 4YZ -0.00084 -0.20733 -0.09583 0.28689 0.07160 152 18 H 1S -0.25648 0.36575 0.00000 -0.19304 0.28848 153 2S -0.07853 0.17209 0.00000 -0.15997 0.06503 154 19 H 1S -0.09775 0.29946 0.29011 -0.32656 -0.31666 155 2S -0.15010 0.24689 0.35648 -0.17203 0.03164 156 20 H 1S -0.09775 0.29946 -0.29011 -0.32656 -0.31666 157 2S -0.15010 0.24689 -0.35648 -0.17203 0.03164 158 21 H 1S -0.29756 -0.24001 0.00000 -0.09634 -0.31179 159 2S -0.10422 -0.11062 0.00000 0.07419 -0.12888 160 22 O 1S 0.00325 0.01206 -0.00519 0.00267 0.00827 161 2S 0.42892 -0.07203 0.13066 0.19194 0.26734 162 2PX 0.01657 0.01653 0.10531 -0.03535 0.13359 163 2PY 0.11058 0.00401 0.03314 0.07304 -0.01985 164 2PZ -0.00236 0.12089 -0.01522 -0.03188 0.03193 165 3S -0.88440 -0.07294 -0.04275 -0.30334 -0.75858 166 3PX 0.03839 -0.20182 -0.16385 0.01687 -0.23367 167 3PY -0.29136 -0.13168 -0.03363 -0.09136 -0.12170 168 3PZ 0.00768 -0.35509 0.03530 0.22967 -0.22009 169 4XX 0.04636 0.13563 -0.03585 0.02915 -0.08342 170 4YY 0.12351 0.00346 0.02827 -0.02026 0.14446 171 4ZZ 0.00630 -0.12736 0.03631 0.09672 0.04350 172 4XY 0.04922 -0.25964 0.00235 0.08073 -0.03924 173 4XZ 0.20096 -0.08791 -0.13536 0.21165 -0.16360 174 4YZ 0.00307 -0.18398 0.03567 0.04197 -0.17819 175 23 O 1S 0.00325 0.01206 0.00519 0.00267 0.00827 176 2S 0.42893 -0.07203 -0.13066 0.19194 0.26734 177 2PX 0.01657 0.01653 -0.10531 -0.03535 0.13359 178 2PY -0.11059 -0.00401 0.03314 -0.07304 0.01985 179 2PZ -0.00236 0.12089 0.01522 -0.03188 0.03193 180 3S -0.88440 -0.07294 0.04275 -0.30334 -0.75858 181 3PX 0.03839 -0.20182 0.16386 0.01687 -0.23367 182 3PY 0.29136 0.13168 -0.03363 0.09136 0.12169 183 3PZ 0.00767 -0.35508 -0.03530 0.22967 -0.22009 184 4XX 0.04636 0.13563 0.03585 0.02915 -0.08342 185 4YY 0.12350 0.00346 -0.02827 -0.02026 0.14446 186 4ZZ 0.00630 -0.12736 -0.03631 0.09672 0.04350 187 4XY -0.04922 0.25964 0.00235 -0.08073 0.03924 188 4XZ 0.20096 -0.08791 0.13536 0.21165 -0.16360 189 4YZ -0.00306 0.18398 0.03567 -0.04197 0.17819 146 147 148 149 150 V V V V V Eigenvalues -- 2.09643 2.12497 2.12960 2.18738 2.21056 1 1 C 1S -0.01163 -0.02234 0.01530 -0.07295 -0.01409 2 2S 0.12111 -0.08672 0.04155 -0.52072 -0.24839 3 2PX -0.04701 -0.04376 -0.19383 0.00228 -0.02258 4 2PY -0.04911 0.00520 0.01232 0.02478 0.04430 5 2PZ 0.06311 0.03075 0.09192 -0.02209 -0.00479 6 3S -0.01340 0.66172 -1.28503 2.58943 0.79208 7 3PX -0.20977 0.17222 0.63023 -0.21175 -0.49070 8 3PY 0.17312 -0.42053 0.41233 -1.04928 -0.31147 9 3PZ -0.02961 -0.04953 0.16796 0.10185 -0.04505 10 4XX 0.04317 0.01962 0.15304 0.07811 -0.07408 11 4YY 0.02477 -0.02700 -0.15249 0.14562 0.05962 12 4ZZ -0.10829 0.00959 -0.00560 -0.18198 0.03484 13 4XY 0.09732 -0.04991 -0.32304 0.06437 0.22067 14 4XZ -0.05760 0.15535 -0.14175 -0.08637 -0.10329 15 4YZ 0.00494 -0.00832 -0.09108 -0.15414 0.21186 16 2 H 1S -0.04939 0.02904 0.13834 -0.15850 -0.06076 17 2S -0.04093 0.15640 -0.09884 0.25049 0.04728 18 3 C 1S -0.02426 0.00125 -0.02039 0.04375 0.00187 19 2S -0.36009 -0.03661 -0.77695 0.28431 -0.00497 20 2PX 0.03902 -0.06413 0.25127 -0.01800 0.01923 21 2PY 0.16753 0.05366 -0.05534 -0.15980 -0.01211 22 2PZ -0.02273 0.00310 -0.10948 -0.00283 0.01565 23 3S 0.41588 -0.30433 2.78112 -0.95977 0.02172 24 3PX -0.27685 0.21440 -1.49107 0.53894 0.01717 25 3PY -0.29221 -0.12876 -1.32590 0.16621 0.09049 26 3PZ 0.18240 -0.06720 0.53279 -0.29970 0.08241 27 4XX -0.19152 -0.20428 0.30218 -0.01327 -0.09411 28 4YY 0.26235 0.16325 -0.01138 -0.14259 -0.02444 29 4ZZ -0.15261 -0.00865 -0.21658 0.27117 0.14337 30 4XY -0.03902 -0.13512 -0.10454 -0.07944 -0.02430 31 4XZ -0.08924 0.18219 0.09682 0.38808 -0.13401 32 4YZ 0.00446 0.03683 0.03187 0.02128 0.09213 33 4 H 1S 0.05198 0.19103 0.14959 0.18130 0.01257 34 2S 0.11565 -0.11830 0.49475 -0.19674 0.01300 35 5 C 1S -0.02426 0.00125 0.02039 0.04375 0.00187 36 2S -0.36009 -0.03661 0.77695 0.28431 -0.00497 37 2PX 0.03902 -0.06413 -0.25127 -0.01800 0.01923 38 2PY -0.16753 -0.05366 -0.05534 0.15980 0.01211 39 2PZ -0.02273 0.00310 0.10948 -0.00283 0.01565 40 3S 0.41588 -0.30433 -2.78112 -0.95977 0.02172 41 3PX -0.27685 0.21441 1.49107 0.53894 0.01717 42 3PY 0.29221 0.12876 -1.32590 -0.16621 -0.09049 43 3PZ 0.18240 -0.06720 -0.53279 -0.29970 0.08241 44 4XX -0.19152 -0.20428 -0.30218 -0.01327 -0.09411 45 4YY 0.26235 0.16325 0.01138 -0.14259 -0.02444 46 4ZZ -0.15261 -0.00865 0.21658 0.27117 0.14337 47 4XY 0.03902 0.13512 -0.10454 0.07944 0.02430 48 4XZ -0.08924 0.18219 -0.09682 0.38808 -0.13401 49 4YZ -0.00446 -0.03683 0.03187 -0.02128 -0.09213 50 6 H 1S 0.05198 0.19103 -0.14959 0.18130 0.01257 51 2S 0.11565 -0.11830 -0.49475 -0.19674 0.01300 52 7 C 1S -0.01163 -0.02234 -0.01530 -0.07295 -0.01409 53 2S 0.12111 -0.08672 -0.04155 -0.52072 -0.24839 54 2PX -0.04701 -0.04376 0.19383 0.00228 -0.02258 55 2PY 0.04911 -0.00520 0.01232 -0.02478 -0.04430 56 2PZ 0.06311 0.03075 -0.09192 -0.02209 -0.00479 57 3S -0.01340 0.66172 1.28503 2.58943 0.79208 58 3PX -0.20977 0.17222 -0.63023 -0.21175 -0.49070 59 3PY -0.17312 0.42053 0.41233 1.04928 0.31147 60 3PZ -0.02961 -0.04953 -0.16796 0.10185 -0.04505 61 4XX 0.04317 0.01962 -0.15304 0.07811 -0.07408 62 4YY 0.02477 -0.02700 0.15249 0.14562 0.05962 63 4ZZ -0.10829 0.00959 0.00560 -0.18198 0.03484 64 4XY -0.09732 0.04991 -0.32304 -0.06437 -0.22067 65 4XZ -0.05760 0.15535 0.14175 -0.08637 -0.10329 66 4YZ -0.00494 0.00832 -0.09108 0.15414 -0.21186 67 8 H 1S -0.04939 0.02904 -0.13834 -0.15850 -0.06076 68 2S -0.04093 0.15640 0.09884 0.25049 0.04728 69 9 C 1S 0.00116 0.00677 0.02623 0.01495 -0.01234 70 2S 0.33307 -0.02973 0.18024 0.10141 0.20613 71 2PX -0.01480 -0.04521 0.06622 -0.02758 0.01222 72 2PY -0.09867 0.03068 0.04750 -0.01287 -0.09911 73 2PZ -0.08562 0.05349 -0.01190 0.07710 -0.03015 74 3S -0.17974 -0.22336 -0.62889 -0.81803 -0.15481 75 3PX 0.03633 -0.45973 -0.90223 0.22227 0.16963 76 3PY 0.17734 -0.02311 0.29193 0.00151 0.12069 77 3PZ 0.27171 0.05427 -0.00893 0.49512 0.19919 78 4XX 0.19048 0.17031 0.07433 0.24628 0.05081 79 4YY -0.10498 0.05892 -0.07880 0.09233 -0.18553 80 4ZZ -0.11836 -0.20269 0.03536 -0.33221 0.05267 81 4XY 0.01424 -0.41285 0.20370 0.15148 0.17794 82 4XZ -0.10305 -0.32681 -0.14614 0.07531 0.04821 83 4YZ 0.05238 -0.03411 0.08784 -0.07297 0.04642 84 10 H 1S -0.03832 0.34684 0.15910 -0.14331 -0.15470 85 2S -0.05856 0.11937 0.25288 -0.05139 -0.04211 86 11 H 1S -0.09552 -0.42711 -0.15646 0.10578 0.12266 87 2S -0.06651 0.01016 -0.21309 0.02361 -0.11510 88 12 C 1S 0.00116 0.00677 -0.02623 0.01495 -0.01234 89 2S 0.33307 -0.02973 -0.18024 0.10141 0.20613 90 2PX -0.01480 -0.04521 -0.06622 -0.02758 0.01222 91 2PY 0.09867 -0.03068 0.04750 0.01287 0.09911 92 2PZ -0.08562 0.05349 0.01190 0.07710 -0.03015 93 3S -0.17974 -0.22336 0.62889 -0.81803 -0.15481 94 3PX 0.03633 -0.45973 0.90223 0.22227 0.16963 95 3PY -0.17734 0.02311 0.29193 -0.00152 -0.12070 96 3PZ 0.27171 0.05427 0.00893 0.49512 0.19919 97 4XX 0.19048 0.17031 -0.07433 0.24628 0.05081 98 4YY -0.10498 0.05892 0.07880 0.09233 -0.18553 99 4ZZ -0.11836 -0.20269 -0.03536 -0.33221 0.05267 100 4XY -0.01424 0.41285 0.20370 -0.15148 -0.17794 101 4XZ -0.10304 -0.32681 0.14614 0.07531 0.04821 102 4YZ -0.05238 0.03411 0.08784 0.07297 -0.04642 103 13 H 1S -0.03832 0.34684 -0.15910 -0.14331 -0.15470 104 2S -0.05856 0.11937 -0.25288 -0.05139 -0.04211 105 14 H 1S -0.09552 -0.42711 0.15646 0.10578 0.12266 106 2S -0.06651 0.01016 0.21309 0.02361 -0.11510 107 15 C 1S -0.00155 0.01176 0.00000 -0.02410 -0.02407 108 2S 0.04874 0.07043 0.00000 -0.34382 -0.52263 109 2PX 0.04219 0.02018 0.00000 -0.09142 -0.11045 110 2PY 0.00000 0.00000 -0.01104 0.00000 0.00000 111 2PZ 0.02609 0.03559 0.00000 -0.03618 0.02505 112 3S 0.22336 -0.55805 0.00000 0.95381 0.92464 113 3PX 0.43269 -0.18607 0.00000 0.64896 1.19406 114 3PY 0.00000 0.00000 -0.05227 0.00000 0.00000 115 3PZ 0.79226 -0.17663 0.00000 0.20948 -0.06348 116 4XX -0.19911 -0.07531 0.00000 -0.13905 -0.18735 117 4YY -0.08075 0.17569 0.00000 0.10830 0.26427 118 4ZZ 0.31143 -0.15948 0.00000 0.06304 -0.09299 119 4XY 0.00000 0.00000 0.00248 0.00000 0.00000 120 4XZ 0.38397 -0.30593 0.00000 0.01753 -0.58578 121 4YZ 0.00000 0.00000 0.02511 0.00000 0.00000 122 16 C 1S 0.00234 0.02372 0.00104 0.02472 0.01672 123 2S -0.15859 0.01052 0.43929 0.36095 0.44249 124 2PX 0.01290 -0.04502 0.15805 -0.00329 -0.17525 125 2PY 0.06961 -0.02996 -0.03387 -0.07525 -0.07347 126 2PZ -0.07006 -0.04310 0.00698 -0.01158 0.06030 127 3S 0.08998 -0.40236 -0.42201 -1.39640 -0.77177 128 3PX -0.26404 -0.01454 -0.11689 -0.13433 0.00634 129 3PY -0.16771 0.01136 0.39349 -0.01747 0.15970 130 3PZ 0.13207 -0.21221 1.14503 -0.55309 -0.58086 131 4XX 0.03366 0.01323 -0.08097 -0.14409 -0.15624 132 4YY 0.03884 0.06863 0.08485 0.02407 -0.02859 133 4ZZ -0.03186 -0.01936 -0.08028 0.06930 0.16165 134 4XY 0.05170 0.00882 -0.00857 0.03526 0.04886 135 4XZ -0.09049 -0.01982 -0.00730 -0.30075 0.05261 136 4YZ -0.14876 -0.05345 -0.04253 0.00188 -0.12807 137 17 C 1S 0.00234 0.02372 -0.00104 0.02472 0.01672 138 2S -0.15859 0.01052 -0.43929 0.36095 0.44249 139 2PX 0.01290 -0.04502 -0.15805 -0.00329 -0.17525 140 2PY -0.06961 0.02996 -0.03387 0.07525 0.07347 141 2PZ -0.07006 -0.04310 -0.00698 -0.01158 0.06030 142 3S 0.08998 -0.40236 0.42201 -1.39640 -0.77177 143 3PX -0.26404 -0.01454 0.11689 -0.13433 0.00634 144 3PY 0.16771 -0.01136 0.39349 0.01747 -0.15970 145 3PZ 0.13207 -0.21221 -1.14503 -0.55309 -0.58086 146 4XX 0.03366 0.01323 0.08097 -0.14409 -0.15624 147 4YY 0.03884 0.06863 -0.08485 0.02407 -0.02859 148 4ZZ -0.03186 -0.01936 0.08028 0.06930 0.16165 149 4XY -0.05170 -0.00882 -0.00857 -0.03526 -0.04886 150 4XZ -0.09049 -0.01982 0.00730 -0.30075 0.05261 151 4YZ 0.14876 0.05345 -0.04253 -0.00188 0.12807 152 18 H 1S 0.15426 0.17164 0.00000 0.08584 0.40647 153 2S 0.21050 -0.08477 0.00000 0.18363 0.26162 154 19 H 1S -0.04499 -0.01095 0.26241 -0.03817 -0.19999 155 2S 0.06593 -0.01687 0.39277 -0.00770 -0.12394 156 20 H 1S -0.04499 -0.01095 -0.26241 -0.03817 -0.19999 157 2S 0.06593 -0.01687 -0.39277 -0.00770 -0.12394 158 21 H 1S -0.57281 0.29734 0.00000 -0.22459 -0.05323 159 2S -0.16862 0.00292 0.00000 -0.18230 -0.09878 160 22 O 1S -0.00289 -0.00302 0.00138 0.00030 0.01417 161 2S 0.23497 -0.25784 -0.05504 -0.08028 0.03272 162 2PX 0.02030 0.02458 -0.05612 -0.04454 0.15890 163 2PY 0.07764 -0.06795 0.01443 -0.02224 -0.09601 164 2PZ 0.10136 -0.05850 -0.05076 0.03992 -0.09219 165 3S -0.46426 0.62480 0.23866 0.14351 -0.35998 166 3PX -0.19352 0.07401 0.20859 0.26730 -0.14325 167 3PY -0.15157 0.16567 -0.05975 -0.05014 -0.08400 168 3PZ -0.25246 0.13748 0.16654 -0.24323 0.00417 169 4XX 0.23592 0.07029 0.17434 -0.08436 0.09916 170 4YY 0.10458 -0.10339 -0.03845 0.05749 0.02214 171 4ZZ -0.29115 -0.06412 -0.14032 -0.00717 -0.05797 172 4XY -0.17203 -0.02147 0.03904 0.04814 -0.17411 173 4XZ 0.07373 0.05890 0.17896 -0.11034 0.15183 174 4YZ -0.19074 0.12337 0.13070 -0.06130 0.06964 175 23 O 1S -0.00289 -0.00302 -0.00138 0.00030 0.01417 176 2S 0.23497 -0.25784 0.05504 -0.08028 0.03272 177 2PX 0.02030 0.02458 0.05612 -0.04454 0.15890 178 2PY -0.07764 0.06795 0.01443 0.02224 0.09601 179 2PZ 0.10136 -0.05850 0.05076 0.03992 -0.09219 180 3S -0.46426 0.62480 -0.23866 0.14351 -0.35998 181 3PX -0.19352 0.07401 -0.20859 0.26730 -0.14325 182 3PY 0.15157 -0.16567 -0.05975 0.05014 0.08400 183 3PZ -0.25246 0.13748 -0.16654 -0.24323 0.00417 184 4XX 0.23592 0.07029 -0.17434 -0.08436 0.09916 185 4YY 0.10458 -0.10339 0.03845 0.05749 0.02214 186 4ZZ -0.29115 -0.06412 0.14032 -0.00717 -0.05797 187 4XY 0.17203 0.02147 0.03904 -0.04814 0.17411 188 4XZ 0.07373 0.05890 -0.17896 -0.11034 0.15183 189 4YZ 0.19074 -0.12337 0.13070 0.06130 -0.06964 151 152 153 154 155 V V V V V Eigenvalues -- 2.21616 2.24408 2.26305 2.31062 2.36655 1 1 C 1S 0.01472 -0.00899 -0.03335 -0.03879 0.02084 2 2S 0.12864 -0.52120 0.13590 0.19658 0.06462 3 2PX 0.03061 0.17045 0.01124 -0.00579 0.03815 4 2PY 0.01709 0.12324 -0.07665 -0.14120 0.03809 5 2PZ -0.05575 0.09282 0.00209 0.03333 -0.02054 6 3S -0.68808 0.87163 0.57100 1.01252 -0.52227 7 3PX 0.52215 0.48057 -0.04297 -0.01247 -0.25465 8 3PY 0.24254 -0.85796 -0.06913 0.05985 0.29521 9 3PZ 0.06209 -0.33440 -0.00686 0.16646 0.02219 10 4XX -0.12427 0.03979 -0.12730 0.00689 -0.08789 11 4YY 0.16099 -0.15954 0.12372 0.00865 0.23381 12 4ZZ -0.02692 0.20193 -0.06986 -0.11587 -0.14859 13 4XY -0.16730 -0.12575 0.10655 -0.00359 0.28103 14 4XZ 0.11595 0.17699 -0.05867 0.09422 -0.20683 15 4YZ -0.04040 0.04606 -0.10855 -0.26195 -0.02823 16 2 H 1S -0.08306 0.19403 -0.13964 -0.12516 -0.15787 17 2S 0.01332 0.15855 0.02846 -0.07495 -0.03476 18 3 C 1S 0.01158 0.01226 0.00041 0.00475 0.00119 19 2S -0.11623 0.12766 0.08858 0.25401 0.38144 20 2PX 0.01482 0.00423 -0.04025 -0.09715 -0.10378 21 2PY 0.16922 0.05411 -0.02410 -0.03262 -0.13840 22 2PZ 0.00665 0.02747 0.03799 0.01671 0.06295 23 3S 0.05743 -1.60028 -0.12572 -0.61205 0.12455 24 3PX -0.18291 0.79408 0.17334 0.36238 0.08519 25 3PY -0.23132 0.49054 -0.10973 0.06536 0.32431 26 3PZ -0.10496 -0.59609 -0.03869 -0.40378 0.02697 27 4XX 0.24331 0.08700 -0.12695 0.03288 0.13661 28 4YY -0.13572 -0.06516 0.05262 0.05553 -0.32646 29 4ZZ -0.07344 -0.06324 0.09153 -0.10743 0.18292 30 4XY 0.15557 0.04516 0.02383 0.14301 0.05216 31 4XZ 0.16657 0.05228 0.12020 0.26952 -0.14478 32 4YZ -0.10716 0.01493 -0.13120 0.19517 0.01149 33 4 H 1S -0.05531 -0.09001 0.03329 0.02882 -0.09909 34 2S 0.11860 -0.27719 -0.01708 -0.12379 -0.07099 35 5 C 1S -0.01158 -0.01226 -0.00041 -0.00475 0.00119 36 2S 0.11623 -0.12766 -0.08858 -0.25401 0.38144 37 2PX -0.01482 -0.00423 0.04025 0.09715 -0.10378 38 2PY 0.16922 0.05411 -0.02410 -0.03262 0.13840 39 2PZ -0.00665 -0.02747 -0.03799 -0.01671 0.06295 40 3S -0.05743 1.60028 0.12572 0.61205 0.12455 41 3PX 0.18291 -0.79408 -0.17334 -0.36238 0.08519 42 3PY -0.23132 0.49054 -0.10973 0.06536 -0.32431 43 3PZ 0.10496 0.59609 0.03869 0.40378 0.02697 44 4XX -0.24331 -0.08700 0.12695 -0.03288 0.13661 45 4YY 0.13572 0.06516 -0.05262 -0.05553 -0.32646 46 4ZZ 0.07344 0.06324 -0.09153 0.10743 0.18292 47 4XY 0.15557 0.04516 0.02383 0.14301 -0.05216 48 4XZ -0.16657 -0.05228 -0.12020 -0.26952 -0.14478 49 4YZ -0.10716 0.01493 -0.13120 0.19517 -0.01149 50 6 H 1S 0.05531 0.09001 -0.03329 -0.02882 -0.09909 51 2S -0.11860 0.27719 0.01708 0.12379 -0.07099 52 7 C 1S -0.01472 0.00899 0.03335 0.03879 0.02084 53 2S -0.12864 0.52120 -0.13590 -0.19658 0.06462 54 2PX -0.03061 -0.17045 -0.01124 0.00579 0.03815 55 2PY 0.01709 0.12324 -0.07665 -0.14120 -0.03809 56 2PZ 0.05575 -0.09282 -0.00209 -0.03333 -0.02054 57 3S 0.68808 -0.87163 -0.57100 -1.01252 -0.52226 58 3PX -0.52215 -0.48057 0.04297 0.01247 -0.25465 59 3PY 0.24254 -0.85796 -0.06913 0.05985 -0.29521 60 3PZ -0.06209 0.33440 0.00686 -0.16646 0.02219 61 4XX 0.12427 -0.03979 0.12730 -0.00689 -0.08789 62 4YY -0.16099 0.15954 -0.12372 -0.00865 0.23381 63 4ZZ 0.02692 -0.20193 0.06986 0.11587 -0.14859 64 4XY -0.16730 -0.12575 0.10655 -0.00359 -0.28103 65 4XZ -0.11595 -0.17699 0.05867 -0.09422 -0.20683 66 4YZ -0.04040 0.04606 -0.10855 -0.26195 0.02823 67 8 H 1S 0.08306 -0.19403 0.13964 0.12516 -0.15787 68 2S -0.01332 -0.15855 -0.02846 0.07495 -0.03476 69 9 C 1S -0.02340 0.04027 0.01113 0.02454 -0.01571 70 2S -0.37338 0.20254 -0.09298 0.03051 -0.10324 71 2PX 0.03355 -0.07590 0.03881 -0.06746 0.00215 72 2PY 0.00992 0.01903 0.04854 0.08506 0.04960 73 2PZ 0.03197 0.06644 0.04015 0.02175 -0.01540 74 3S 1.26306 -1.42607 -0.10425 -0.62424 0.26079 75 3PX -0.36952 0.78299 -0.12106 0.26532 -0.01754 76 3PY -0.36109 0.66322 0.06018 0.16048 -0.08782 77 3PZ -0.28694 0.10298 0.30478 0.55549 -0.24811 78 4XX 0.00034 -0.04666 0.33314 0.45302 -0.05982 79 4YY 0.00267 -0.08347 -0.06500 -0.15790 -0.02194 80 4ZZ 0.04652 0.16714 -0.19841 -0.23505 0.05424 81 4XY -0.24603 -0.26113 0.22047 -0.27030 -0.07779 82 4XZ 0.25524 0.18048 0.04101 -0.01174 -0.38784 83 4YZ -0.04698 0.06407 -0.06518 -0.07116 -0.05157 84 10 H 1S -0.05244 -0.05382 -0.16610 -0.06335 0.19306 85 2S 0.07377 -0.21029 0.04031 -0.17401 -0.01320 86 11 H 1S -0.12594 0.19519 -0.05546 -0.17148 -0.17082 87 2S -0.09170 0.28498 -0.10319 0.07709 0.11972 88 12 C 1S 0.02340 -0.04027 -0.01113 -0.02454 -0.01571 89 2S 0.37338 -0.20254 0.09298 -0.03051 -0.10324 90 2PX -0.03355 0.07590 -0.03881 0.06746 0.00215 91 2PY 0.00992 0.01903 0.04854 0.08506 -0.04960 92 2PZ -0.03197 -0.06644 -0.04015 -0.02175 -0.01540 93 3S -1.26306 1.42607 0.10425 0.62424 0.26079 94 3PX 0.36952 -0.78299 0.12106 -0.26532 -0.01754 95 3PY -0.36109 0.66322 0.06018 0.16048 0.08782 96 3PZ 0.28694 -0.10297 -0.30478 -0.55549 -0.24810 97 4XX -0.00034 0.04666 -0.33314 -0.45302 -0.05982 98 4YY -0.00267 0.08347 0.06500 0.15790 -0.02194 99 4ZZ -0.04652 -0.16714 0.19841 0.23505 0.05424 100 4XY -0.24603 -0.26113 0.22047 -0.27030 0.07779 101 4XZ -0.25524 -0.18048 -0.04101 0.01174 -0.38784 102 4YZ -0.04698 0.06407 -0.06518 -0.07116 0.05157 103 13 H 1S 0.05244 0.05382 0.16610 0.06335 0.19306 104 2S -0.07377 0.21029 -0.04031 0.17401 -0.01320 105 14 H 1S 0.12594 -0.19519 0.05546 0.17148 -0.17082 106 2S 0.09170 -0.28498 0.10319 -0.07709 0.11973 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.01271 108 2S 0.00000 0.00000 0.00000 0.00000 0.00485 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.05167 110 2PY 0.09661 -0.04084 -0.00499 -0.06806 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.05185 112 3S 0.00000 0.00000 0.00000 0.00000 -0.45919 113 3PX 0.00000 0.00000 0.00000 0.00000 -0.25093 114 3PY -0.13197 0.07955 0.06315 0.03910 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.25771 116 4XX 0.00000 0.00000 0.00000 0.00000 0.37069 117 4YY 0.00000 0.00000 0.00000 0.00000 0.03579 118 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.40618 119 4XY -0.01268 0.22692 0.41413 -0.20229 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.23128 121 4YZ 0.25865 0.06852 0.37461 -0.27746 0.00000 122 16 C 1S -0.01991 -0.02448 0.00752 -0.00423 0.00151 123 2S 0.37060 -0.67932 0.09894 0.05184 -0.07591 124 2PX -0.05021 -0.02299 0.05408 0.07639 0.09729 125 2PY -0.04357 -0.11350 0.00195 -0.04510 0.01533 126 2PZ 0.13762 -0.22851 0.00309 -0.02473 -0.00092 127 3S 0.29834 1.47858 -0.49474 -0.13086 -0.12040 128 3PX 0.08866 -0.37066 -0.18894 -0.04887 0.37970 129 3PY 0.24841 -0.50881 0.09450 -0.42895 -0.09126 130 3PZ -0.12722 1.95776 0.05145 -0.08324 -0.14834 131 4XX -0.29742 0.30703 0.00898 -0.03232 0.03501 132 4YY 0.16141 0.02924 0.02816 0.08799 0.08239 133 4ZZ 0.06809 -0.27724 -0.05706 -0.10661 -0.12592 134 4XY 0.11864 0.06240 -0.07007 0.02156 0.11445 135 4XZ 0.17946 -0.06812 -0.26921 -0.15098 0.11592 136 4YZ 0.19954 0.18019 0.18668 -0.19282 -0.01023 137 17 C 1S 0.01991 0.02448 -0.00752 0.00423 0.00151 138 2S -0.37060 0.67932 -0.09894 -0.05184 -0.07591 139 2PX 0.05021 0.02299 -0.05408 -0.07639 0.09729 140 2PY -0.04357 -0.11350 0.00195 -0.04510 -0.01533 141 2PZ -0.13762 0.22851 -0.00309 0.02473 -0.00092 142 3S -0.29834 -1.47858 0.49474 0.13086 -0.12040 143 3PX -0.08866 0.37066 0.18894 0.04887 0.37970 144 3PY 0.24841 -0.50881 0.09450 -0.42895 0.09126 145 3PZ 0.12722 -1.95776 -0.05145 0.08324 -0.14834 146 4XX 0.29742 -0.30703 -0.00898 0.03232 0.03501 147 4YY -0.16141 -0.02924 -0.02816 -0.08799 0.08239 148 4ZZ -0.06809 0.27724 0.05706 0.10661 -0.12592 149 4XY 0.11864 0.06240 -0.07007 0.02156 -0.11445 150 4XZ -0.17946 0.06812 0.26921 0.15098 0.11592 151 4YZ 0.19954 0.18019 0.18668 -0.19282 0.01023 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.21497 153 2S 0.00000 0.00000 0.00000 0.00000 0.08342 154 19 H 1S -0.05770 0.49287 0.13439 0.01135 0.03314 155 2S -0.11289 0.50077 0.02086 0.10296 -0.06442 156 20 H 1S 0.05770 -0.49287 -0.13439 -0.01135 0.03314 157 2S 0.11289 -0.50077 -0.02086 -0.10296 -0.06442 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.23565 159 2S 0.00000 0.00000 0.00000 0.00000 -0.19062 160 22 O 1S 0.01502 -0.02909 -0.01430 -0.00077 -0.02443 161 2S -0.32286 -0.00128 0.11286 0.19778 -0.23399 162 2PX -0.12456 0.06128 0.03228 0.06654 0.01432 163 2PY -0.13300 0.06111 0.07057 0.01412 -0.00665 164 2PZ 0.02833 -0.08112 -0.07416 0.01325 0.04097 165 3S 0.32580 0.86634 -0.00901 -0.36929 0.95920 166 3PX 0.23044 0.31630 0.09036 -0.26486 0.12175 167 3PY 0.15516 0.07778 -0.10978 0.00503 0.28041 168 3PZ -0.05411 0.21684 0.19118 -0.02619 -0.16462 169 4XX 0.03129 -0.06564 -0.05862 0.04297 0.06758 170 4YY -0.03522 -0.00578 -0.10598 0.11538 0.02428 171 4ZZ -0.04278 -0.03165 0.13730 -0.13391 -0.23203 172 4XY 0.09939 0.08994 0.14917 -0.04335 -0.08091 173 4XZ -0.15963 0.24992 0.05575 0.08968 -0.05912 174 4YZ 0.10592 0.03465 0.30607 -0.16624 -0.12369 175 23 O 1S -0.01502 0.02909 0.01430 0.00077 -0.02443 176 2S 0.32286 0.00128 -0.11286 -0.19778 -0.23399 177 2PX 0.12456 -0.06128 -0.03228 -0.06654 0.01432 178 2PY -0.13300 0.06111 0.07057 0.01412 0.00665 179 2PZ -0.02833 0.08112 0.07416 -0.01325 0.04097 180 3S -0.32580 -0.86634 0.00901 0.36929 0.95920 181 3PX -0.23044 -0.31630 -0.09036 0.26486 0.12175 182 3PY 0.15516 0.07778 -0.10978 0.00503 -0.28041 183 3PZ 0.05411 -0.21684 -0.19118 0.02619 -0.16462 184 4XX -0.03129 0.06564 0.05862 -0.04297 0.06758 185 4YY 0.03522 0.00578 0.10598 -0.11538 0.02428 186 4ZZ 0.04278 0.03165 -0.13730 0.13391 -0.23203 187 4XY 0.09939 0.08994 0.14917 -0.04335 0.08091 188 4XZ 0.15963 -0.24992 -0.05575 -0.08968 -0.05912 189 4YZ 0.10592 0.03465 0.30607 -0.16624 0.12369 156 157 158 159 160 V V V V V Eigenvalues -- 2.37321 2.39123 2.41233 2.44115 2.46303 1 1 C 1S 0.06136 -0.01163 0.04610 -0.03530 0.01364 2 2S 1.11241 -0.05957 0.42523 -0.74699 0.16417 3 2PX -0.08422 0.09686 -0.12028 -0.14042 0.04784 4 2PY -0.19275 -0.03688 -0.01791 0.14689 -0.04254 5 2PZ -0.05568 -0.02749 -0.12918 0.02910 0.01905 6 3S -3.28758 0.27137 -1.89246 2.39838 -0.69198 7 3PX -0.13286 0.00291 -0.07526 -0.25224 0.53253 8 3PY 1.90150 -0.24374 0.82840 -1.30935 0.65742 9 3PZ -0.24146 -0.27902 -0.43604 0.30148 -0.15595 10 4XX 0.04968 0.04112 0.06676 0.07970 -0.39641 11 4YY 0.04193 -0.23753 0.05858 -0.05066 0.44392 12 4ZZ -0.25765 0.22547 -0.15769 0.09114 -0.05350 13 4XY 0.13920 0.05844 0.06625 0.13955 -0.23486 14 4XZ 0.02992 -0.24992 0.02751 0.04805 -0.07360 15 4YZ 0.09774 0.31335 0.02429 -0.08229 0.15802 16 2 H 1S -0.10270 0.16997 -0.02258 0.07204 -0.29992 17 2S -0.35142 0.01353 -0.11433 0.25864 -0.12918 18 3 C 1S -0.01379 0.01635 -0.01770 -0.03191 -0.00656 19 2S 0.12762 -0.01032 -0.03794 -0.00419 -0.13631 20 2PX -0.09581 0.10466 -0.06981 0.02880 -0.00276 21 2PY -0.03985 -0.06686 -0.03108 -0.17993 0.13433 22 2PZ 0.08703 -0.00566 -0.04951 -0.00740 0.02238 23 3S 1.69989 -0.22451 1.26656 -0.09747 -0.10131 24 3PX -0.73323 0.22429 -0.60528 0.39071 -0.13936 25 3PY -0.50996 0.03767 -0.43980 0.06545 -0.42094 26 3PZ 0.37116 -0.04593 0.02195 -0.12436 0.07649 27 4XX 0.09678 -0.19921 0.10044 -0.00141 -0.26757 28 4YY 0.05518 0.00004 0.04816 0.22281 0.21134 29 4ZZ -0.17344 0.22365 -0.16070 -0.26750 -0.00190 30 4XY -0.15776 0.17956 0.28253 -0.21083 -0.08348 31 4XZ 0.10855 -0.01945 -0.02809 -0.17129 0.06163 32 4YZ -0.22357 -0.01038 0.60953 -0.07326 0.07276 33 4 H 1S 0.06504 -0.06026 -0.00462 -0.06813 0.18412 34 2S 0.19352 -0.05746 0.15005 -0.13493 0.07805 35 5 C 1S 0.01379 0.01635 0.01770 0.03191 -0.00656 36 2S -0.12762 -0.01032 0.03794 0.00419 -0.13631 37 2PX 0.09581 0.10466 0.06981 -0.02880 -0.00276 38 2PY -0.03985 0.06686 -0.03108 -0.17993 -0.13433 39 2PZ -0.08703 -0.00566 0.04951 0.00740 0.02238 40 3S -1.69989 -0.22451 -1.26656 0.09747 -0.10131 41 3PX 0.73323 0.22429 0.60528 -0.39071 -0.13936 42 3PY -0.50996 -0.03767 -0.43980 0.06545 0.42094 43 3PZ -0.37116 -0.04593 -0.02195 0.12436 0.07649 44 4XX -0.09678 -0.19921 -0.10044 0.00141 -0.26757 45 4YY -0.05518 0.00004 -0.04816 -0.22281 0.21134 46 4ZZ 0.17344 0.22365 0.16070 0.26750 -0.00190 47 4XY -0.15776 -0.17956 0.28253 -0.21083 0.08348 48 4XZ -0.10855 -0.01945 0.02809 0.17129 0.06163 49 4YZ -0.22357 0.01038 0.60953 -0.07326 -0.07276 50 6 H 1S -0.06504 -0.06026 0.00462 0.06813 0.18412 51 2S -0.19352 -0.05746 -0.15005 0.13493 0.07805 52 7 C 1S -0.06136 -0.01163 -0.04610 0.03530 0.01364 53 2S -1.11241 -0.05957 -0.42523 0.74699 0.16417 54 2PX 0.08422 0.09686 0.12028 0.14042 0.04784 55 2PY -0.19275 0.03688 -0.01791 0.14689 0.04254 56 2PZ 0.05568 -0.02749 0.12918 -0.02910 0.01905 57 3S 3.28758 0.27137 1.89246 -2.39838 -0.69198 58 3PX 0.13286 0.00291 0.07526 0.25224 0.53253 59 3PY 1.90150 0.24375 0.82840 -1.30935 -0.65742 60 3PZ 0.24146 -0.27902 0.43604 -0.30148 -0.15595 61 4XX -0.04968 0.04112 -0.06676 -0.07970 -0.39641 62 4YY -0.04193 -0.23753 -0.05858 0.05066 0.44392 63 4ZZ 0.25765 0.22547 0.15769 -0.09114 -0.05350 64 4XY 0.13921 -0.05844 0.06625 0.13955 0.23486 65 4XZ -0.02992 -0.24992 -0.02751 -0.04805 -0.07360 66 4YZ 0.09774 -0.31335 0.02429 -0.08229 -0.15802 67 8 H 1S 0.10270 0.16997 0.02258 -0.07204 -0.29992 68 2S 0.35142 0.01353 0.11433 -0.25864 -0.12918 69 9 C 1S -0.09675 0.00243 -0.06697 0.03316 -0.00983 70 2S -0.74076 0.08108 -0.57561 -0.16255 0.22543 71 2PX 0.03382 -0.01571 0.01428 0.03259 0.00389 72 2PY -0.04809 -0.04901 -0.06880 0.09160 -0.01616 73 2PZ -0.10259 0.01130 -0.03379 0.15897 -0.09459 74 3S 4.31794 -0.05347 2.88685 -1.20717 0.10945 75 3PX -0.29091 0.05378 -0.28165 -0.75748 -0.05370 76 3PY -1.32858 0.07922 -0.63548 0.24620 0.00706 77 3PZ -1.13134 0.01796 -0.96932 0.30033 -0.10972 78 4XX -0.20212 0.06156 -0.27741 0.33348 -0.04577 79 4YY 0.17901 -0.07870 0.15334 -0.24501 -0.10110 80 4ZZ 0.04452 0.01633 0.14564 0.02829 0.05354 81 4XY -0.02141 -0.05016 -0.08301 -0.19260 -0.04380 82 4XZ -0.01456 -0.29159 -0.17786 -0.26545 0.04015 83 4YZ 0.35852 0.06351 -0.08369 0.12501 -0.01593 84 10 H 1S -0.16309 0.08810 0.07949 0.22658 0.01483 85 2S 0.11910 -0.02964 0.05626 0.19315 0.01578 86 11 H 1S -0.27686 -0.14141 -0.20012 -0.33787 -0.02375 87 2S -0.09615 0.10227 -0.08018 -0.12517 0.07873 88 12 C 1S 0.09675 0.00243 0.06697 -0.03316 -0.00983 89 2S 0.74076 0.08108 0.57561 0.16255 0.22543 90 2PX -0.03382 -0.01571 -0.01428 -0.03259 0.00389 91 2PY -0.04809 0.04901 -0.06880 0.09160 0.01616 92 2PZ 0.10259 0.01130 0.03379 -0.15897 -0.09459 93 3S -4.31794 -0.05347 -2.88685 1.20717 0.10945 94 3PX 0.29091 0.05378 0.28165 0.75748 -0.05370 95 3PY -1.32858 -0.07922 -0.63548 0.24620 -0.00706 96 3PZ 1.13134 0.01796 0.96932 -0.30033 -0.10972 97 4XX 0.20212 0.06156 0.27741 -0.33348 -0.04577 98 4YY -0.17901 -0.07870 -0.15334 0.24501 -0.10110 99 4ZZ -0.04452 0.01633 -0.14564 -0.02829 0.05354 100 4XY -0.02141 0.05016 -0.08301 -0.19260 0.04380 101 4XZ 0.01456 -0.29159 0.17786 0.26545 0.04015 102 4YZ 0.35852 -0.06351 -0.08369 0.12501 0.01593 103 13 H 1S 0.16309 0.08810 -0.07949 -0.22658 0.01483 104 2S -0.11910 -0.02964 -0.05626 -0.19315 0.01578 105 14 H 1S 0.27686 -0.14141 0.20012 0.33787 -0.02375 106 2S 0.09615 0.10227 0.08018 0.12517 0.07873 107 15 C 1S 0.00000 0.00654 0.00000 0.00000 0.00046 108 2S 0.00000 0.07476 0.00000 0.00000 0.14835 109 2PX 0.00000 -0.01361 0.00000 0.00000 0.07122 110 2PY -0.03284 0.00000 0.02054 0.07974 0.00000 111 2PZ 0.00000 0.01034 0.00000 0.00000 -0.05403 112 3S 0.00000 -0.21511 0.00000 0.00000 0.11079 113 3PX 0.00000 -0.19842 0.00000 0.00000 -0.18898 114 3PY -0.01361 0.00000 -0.02674 0.03903 0.00000 115 3PZ 0.00000 0.02313 0.00000 0.00000 -0.03506 116 4XX 0.00000 -0.27990 0.00000 0.00000 0.28325 117 4YY 0.00000 -0.11845 0.00000 0.00000 0.04924 118 4ZZ 0.00000 0.38591 0.00000 0.00000 -0.34744 119 4XY -0.13452 0.00000 0.11474 0.15313 0.00000 120 4XZ 0.00000 0.09974 0.00000 0.00000 0.09134 121 4YZ -0.12300 0.00000 0.20558 0.13653 0.00000 122 16 C 1S 0.03709 0.00994 0.04165 0.03168 -0.03556 123 2S 0.52582 -0.30813 0.38733 0.53414 -0.02136 124 2PX 0.22402 -0.08369 0.14476 -0.17581 0.02299 125 2PY -0.00603 0.10923 0.04964 -0.01918 0.10508 126 2PZ 0.12730 -0.02435 0.04823 0.09114 0.06708 127 3S -0.98258 0.11398 -1.24859 -2.24923 0.77258 128 3PX 0.44366 -0.12761 -0.02083 -0.20536 0.08210 129 3PY 0.41330 -0.07888 0.51339 0.66092 -0.02789 130 3PZ -0.71024 0.29082 -0.39942 -1.34363 0.67848 131 4XX 0.07572 -0.10307 0.06331 0.13087 -0.13286 132 4YY -0.04113 0.18649 -0.10742 0.03728 -0.09534 133 4ZZ -0.14602 0.07706 0.00611 -0.26885 0.19821 134 4XY 0.13030 -0.00458 -0.13144 0.02444 0.07956 135 4XZ -0.06340 -0.16074 0.00900 0.06489 0.01173 136 4YZ 0.25619 0.19554 0.07050 -0.02293 0.20404 137 17 C 1S -0.03709 0.00994 -0.04165 -0.03168 -0.03556 138 2S -0.52582 -0.30813 -0.38733 -0.53414 -0.02136 139 2PX -0.22402 -0.08369 -0.14476 0.17581 0.02299 140 2PY -0.00603 -0.10923 0.04964 -0.01918 -0.10508 141 2PZ -0.12730 -0.02435 -0.04823 -0.09114 0.06708 142 3S 0.98258 0.11398 1.24859 2.24923 0.77258 143 3PX -0.44366 -0.12762 0.02083 0.20536 0.08210 144 3PY 0.41330 0.07888 0.51339 0.66092 0.02789 145 3PZ 0.71024 0.29082 0.39942 1.34363 0.67848 146 4XX -0.07572 -0.10307 -0.06331 -0.13087 -0.13286 147 4YY 0.04113 0.18649 0.10742 -0.03728 -0.09534 148 4ZZ 0.14602 0.07706 -0.00611 0.26885 0.19821 149 4XY 0.13030 0.00458 -0.13144 0.02444 -0.07956 150 4XZ 0.06340 -0.16074 -0.00900 -0.06489 0.01173 151 4YZ 0.25619 -0.19554 0.07050 -0.02293 -0.20404 152 18 H 1S 0.00000 0.07524 0.00000 0.00000 -0.22300 153 2S 0.00000 -0.09994 0.00000 0.00000 -0.03579 154 19 H 1S 0.14081 0.07954 0.07413 0.03200 0.02283 155 2S -0.33185 0.09858 -0.19488 -0.38934 0.21980 156 20 H 1S -0.14081 0.07954 -0.07413 -0.03200 0.02283 157 2S 0.33185 0.09858 0.19488 0.38934 0.21980 158 21 H 1S 0.00000 -0.18884 0.00000 0.00000 0.21114 159 2S 0.00000 0.10626 0.00000 0.00000 -0.12066 160 22 O 1S 0.01146 -0.00330 0.00823 0.00932 0.01137 161 2S 0.29411 0.11151 0.12824 -0.10983 0.20645 162 2PX 0.07251 0.00227 0.03408 -0.03313 0.03902 163 2PY 0.02422 0.02609 0.02427 -0.04418 0.02964 164 2PZ -0.04168 0.02467 -0.04967 0.02584 0.01898 165 3S -0.94366 -0.19836 -0.46146 -0.23949 -0.61438 166 3PX -0.40957 -0.15912 -0.15052 -0.13569 -0.23876 167 3PY -0.15716 -0.00154 -0.15761 0.06963 -0.15316 168 3PZ 0.09361 0.00785 0.09674 -0.12124 -0.12619 169 4XX -0.03450 -0.29019 -0.11450 -0.20119 -0.19983 170 4YY 0.10873 0.06342 -0.04497 0.06518 0.06605 171 4ZZ 0.03486 0.21878 0.23559 0.19105 0.23359 172 4XY -0.10506 0.12669 -0.02132 0.07818 -0.11942 173 4XZ 0.04447 -0.14265 -0.03511 -0.32822 -0.06190 174 4YZ -0.10084 0.09876 0.13085 -0.01209 -0.22832 175 23 O 1S -0.01146 -0.00330 -0.00823 -0.00932 0.01137 176 2S -0.29411 0.11151 -0.12824 0.10983 0.20645 177 2PX -0.07251 0.00227 -0.03408 0.03313 0.03902 178 2PY 0.02422 -0.02609 0.02427 -0.04418 -0.02964 179 2PZ 0.04168 0.02467 0.04967 -0.02584 0.01898 180 3S 0.94366 -0.19836 0.46146 0.23949 -0.61438 181 3PX 0.40957 -0.15912 0.15052 0.13569 -0.23876 182 3PY -0.15716 0.00154 -0.15761 0.06963 0.15316 183 3PZ -0.09361 0.00785 -0.09674 0.12124 -0.12619 184 4XX 0.03450 -0.29019 0.11450 0.20119 -0.19983 185 4YY -0.10873 0.06342 0.04497 -0.06518 0.06605 186 4ZZ -0.03486 0.21878 -0.23559 -0.19105 0.23359 187 4XY -0.10506 -0.12669 -0.02132 0.07818 0.11942 188 4XZ -0.04447 -0.14265 0.03511 0.32822 -0.06190 189 4YZ -0.10084 -0.09876 0.13085 -0.01209 0.22832 161 162 163 164 165 V V V V V Eigenvalues -- 2.46838 2.48834 2.54456 2.57287 2.62386 1 1 C 1S -0.03437 0.00799 -0.08490 -0.00525 -0.01105 2 2S -0.16331 0.25491 -0.72965 0.47191 -0.10745 3 2PX 0.02448 0.01162 -0.01225 0.14165 0.10017 4 2PY 0.00253 -0.04280 0.04364 -0.11053 0.01951 5 2PZ -0.00622 0.06065 -0.11440 -0.00902 0.00696 6 3S 0.97875 -0.65366 3.51757 -0.74473 0.45862 7 3PX 0.03174 -0.68473 -0.29228 0.38065 0.31687 8 3PY -0.86953 0.48059 -1.63322 0.47526 -0.38082 9 3PZ 0.18164 -0.28235 -0.17729 -0.02924 0.17207 10 4XX 0.22221 -0.00045 0.03050 0.01595 -0.07110 11 4YY -0.52105 -0.08652 -0.13762 -0.18899 -0.07017 12 4ZZ 0.30070 0.01603 0.15949 0.00526 0.16071 13 4XY -0.09198 0.01449 0.06885 -0.16727 -0.25236 14 4XZ -0.09719 0.00259 0.05645 -0.01643 -0.20536 15 4YZ -0.00767 0.00236 0.22630 0.05086 -0.03227 16 2 H 1S 0.36915 0.01533 0.06894 0.06024 0.05948 17 2S 0.16371 -0.07625 0.27228 -0.07312 0.11082 18 3 C 1S 0.02336 -0.00311 0.02554 0.05142 0.02077 19 2S -0.05287 0.06310 0.22419 0.47838 0.10152 20 2PX 0.11872 -0.02351 0.01809 -0.07127 0.05349 21 2PY -0.07526 -0.02758 -0.01439 0.09934 -0.04622 22 2PZ -0.06636 0.00721 -0.02846 0.04525 -0.03711 23 3S -0.34324 0.34181 -2.55919 -2.27993 -0.47996 24 3PX 0.30171 -0.34377 1.17444 0.89434 0.32665 25 3PY 0.14694 0.20209 0.91116 0.93781 0.01550 26 3PZ -0.16152 0.05125 -0.66513 -0.36771 -0.15257 27 4XX -0.04206 0.00967 -0.11197 -0.13404 -0.13248 28 4YY 0.04102 0.02048 -0.00098 -0.17058 0.05496 29 4ZZ 0.06865 -0.04489 0.08789 0.24358 0.05626 30 4XY 0.13491 0.02749 0.04630 -0.18162 0.08174 31 4XZ 0.07850 -0.03123 0.11973 0.23849 0.11160 32 4YZ -0.06445 0.28510 0.17660 -0.02652 -0.01929 33 4 H 1S -0.08803 0.03070 -0.00247 0.14227 0.00541 34 2S -0.08826 0.01527 -0.40806 -0.38239 -0.10204 35 5 C 1S 0.02336 0.00311 -0.02554 -0.05142 0.02077 36 2S -0.05287 -0.06310 -0.22419 -0.47838 0.10152 37 2PX 0.11872 0.02351 -0.01809 0.07127 0.05349 38 2PY 0.07526 -0.02758 -0.01439 0.09934 0.04622 39 2PZ -0.06636 -0.00721 0.02846 -0.04525 -0.03711 40 3S -0.34324 -0.34181 2.55919 2.27993 -0.47996 41 3PX 0.30171 0.34377 -1.17444 -0.89434 0.32665 42 3PY -0.14694 0.20209 0.91116 0.93781 -0.01550 43 3PZ -0.16152 -0.05125 0.66513 0.36771 -0.15257 44 4XX -0.04206 -0.00967 0.11197 0.13404 -0.13248 45 4YY 0.04102 -0.02048 0.00098 0.17058 0.05496 46 4ZZ 0.06865 0.04489 -0.08789 -0.24358 0.05626 47 4XY -0.13491 0.02749 0.04630 -0.18162 -0.08174 48 4XZ 0.07850 0.03123 -0.11973 -0.23849 0.11160 49 4YZ 0.06445 0.28510 0.17660 -0.02652 0.01929 50 6 H 1S -0.08803 -0.03070 0.00247 -0.14227 0.00541 51 2S -0.08826 -0.01527 0.40806 0.38239 -0.10204 52 7 C 1S -0.03437 -0.00799 0.08490 0.00525 -0.01105 53 2S -0.16331 -0.25491 0.72965 -0.47191 -0.10745 54 2PX 0.02448 -0.01162 0.01225 -0.14165 0.10017 55 2PY -0.00253 -0.04280 0.04364 -0.11053 -0.01951 56 2PZ -0.00622 -0.06065 0.11440 0.00902 0.00696 57 3S 0.97875 0.65366 -3.51757 0.74473 0.45862 58 3PX 0.03174 0.68473 0.29228 -0.38065 0.31687 59 3PY 0.86953 0.48059 -1.63322 0.47526 0.38082 60 3PZ 0.18164 0.28235 0.17729 0.02924 0.17207 61 4XX 0.22221 0.00045 -0.03050 -0.01595 -0.07110 62 4YY -0.52105 0.08652 0.13762 0.18899 -0.07017 63 4ZZ 0.30070 -0.01603 -0.15949 -0.00526 0.16071 64 4XY 0.09198 0.01449 0.06885 -0.16727 0.25236 65 4XZ -0.09719 -0.00259 -0.05645 0.01643 -0.20536 66 4YZ 0.00767 0.00236 0.22630 0.05086 0.03227 67 8 H 1S 0.36915 -0.01533 -0.06894 -0.06024 0.05948 68 2S 0.16371 0.07625 -0.27228 0.07312 0.11082 69 9 C 1S 0.02466 -0.00745 -0.01564 -0.03195 0.00738 70 2S -0.06245 -0.19445 -0.28105 -0.06149 -0.18611 71 2PX -0.01180 -0.02818 0.01509 -0.03243 0.02470 72 2PY -0.04456 0.01467 -0.06258 -0.08774 0.02051 73 2PZ 0.13377 -0.00967 0.16720 -0.02199 0.10847 74 3S -0.50970 0.86257 -0.11440 1.04766 -0.15764 75 3PX 0.01619 0.97774 -0.16062 0.22445 -0.16684 76 3PY 0.02445 -0.13887 -0.41782 -0.55393 -0.10148 77 3PZ 0.28026 -0.14545 0.02348 -0.24260 -0.00135 78 4XX 0.17597 0.04739 -0.03430 -0.14622 0.10127 79 4YY 0.06719 -0.04047 0.16229 0.25715 0.03636 80 4ZZ -0.15476 0.05360 -0.08470 -0.16223 -0.06016 81 4XY 0.01197 0.38272 -0.04052 -0.18747 -0.00107 82 4XZ 0.03295 0.39847 -0.08593 -0.18502 0.08340 83 4YZ 0.09606 0.18527 0.30488 0.17042 0.06266 84 10 H 1S -0.05169 -0.52746 0.03153 0.07557 -0.03541 85 2S 0.00454 -0.12751 0.18894 -0.09585 0.10677 86 11 H 1S -0.01951 0.35218 -0.08944 -0.13752 -0.02734 87 2S 0.04333 0.08401 0.07917 0.24099 0.01581 88 12 C 1S 0.02466 0.00745 0.01564 0.03195 0.00738 89 2S -0.06245 0.19445 0.28105 0.06149 -0.18611 90 2PX -0.01180 0.02818 -0.01509 0.03243 0.02470 91 2PY 0.04456 0.01467 -0.06258 -0.08774 -0.02051 92 2PZ 0.13377 0.00967 -0.16720 0.02199 0.10847 93 3S -0.50969 -0.86257 0.11440 -1.04766 -0.15764 94 3PX 0.01619 -0.97774 0.16062 -0.22445 -0.16684 95 3PY -0.02445 -0.13887 -0.41782 -0.55393 0.10148 96 3PZ 0.28026 0.14545 -0.02348 0.24260 -0.00135 97 4XX 0.17597 -0.04739 0.03430 0.14622 0.10127 98 4YY 0.06719 0.04047 -0.16229 -0.25715 0.03636 99 4ZZ -0.15476 -0.05360 0.08470 0.16223 -0.06016 100 4XY -0.01197 0.38272 -0.04052 -0.18747 0.00107 101 4XZ 0.03295 -0.39847 0.08593 0.18502 0.08340 102 4YZ -0.09606 0.18527 0.30488 0.17042 -0.06266 103 13 H 1S -0.05169 0.52746 -0.03153 -0.07558 -0.03541 104 2S 0.00454 0.12751 -0.18894 0.09585 0.10677 105 14 H 1S -0.01951 -0.35218 0.08944 0.13752 -0.02734 106 2S 0.04333 -0.08401 -0.07917 -0.24099 0.01581 107 15 C 1S -0.02154 0.00000 0.00000 0.00000 0.05592 108 2S -0.03997 0.00000 0.00000 0.00000 -0.48823 109 2PX 0.05220 0.00000 0.00000 0.00000 -0.36468 110 2PY 0.00000 0.04613 0.08044 -0.13289 0.00000 111 2PZ -0.08179 0.00000 0.00000 0.00000 0.34381 112 3S 0.66162 0.00000 0.00000 0.00000 -1.59743 113 3PX 0.34955 0.00000 0.00000 0.00000 -0.61563 114 3PY 0.00000 -0.00924 0.12146 -0.30591 0.00000 115 3PZ 0.02489 0.00000 0.00000 0.00000 0.43998 116 4XX 0.56433 0.00000 0.00000 0.00000 -0.07758 117 4YY 0.00254 0.00000 0.00000 0.00000 0.19209 118 4ZZ -0.57974 0.00000 0.00000 0.00000 0.01725 119 4XY 0.00000 -0.00728 0.22780 -0.08687 0.00000 120 4XZ -0.04017 0.00000 0.00000 0.00000 0.48266 121 4YZ 0.00000 0.02648 -0.06452 0.39551 0.00000 122 16 C 1S 0.00664 -0.04664 0.04924 -0.07490 -0.00440 123 2S 0.11522 0.03356 0.56411 -0.80639 0.19433 124 2PX -0.12822 -0.05862 -0.25398 0.01813 0.12136 125 2PY -0.06729 -0.09608 0.04493 -0.14484 -0.07479 126 2PZ 0.01216 0.04865 0.05098 -0.05652 0.03510 127 3S -0.27286 1.28243 -2.75629 3.47830 -0.30402 128 3PX -0.03623 -0.55676 -0.72120 0.51571 0.44612 129 3PY 0.16481 -1.07872 0.54353 -1.34766 0.29619 130 3PZ -0.24560 0.01662 -0.97114 0.41956 -0.38735 131 4XX -0.08655 0.02835 -0.15634 -0.12703 -0.08119 132 4YY -0.04347 0.29166 -0.17619 0.41336 -0.03763 133 4ZZ 0.13823 -0.42642 0.27408 -0.16974 0.06144 134 4XY 0.00926 0.05223 0.24275 -0.13321 -0.04031 135 4XZ -0.12834 -0.00918 -0.40126 0.11751 0.38830 136 4YZ -0.09269 -0.17656 -0.12222 -0.28924 0.02073 137 17 C 1S 0.00664 0.04664 -0.04924 0.07490 -0.00440 138 2S 0.11522 -0.03356 -0.56411 0.80639 0.19433 139 2PX -0.12822 0.05862 0.25398 -0.01813 0.12136 140 2PY 0.06729 -0.09608 0.04493 -0.14484 0.07479 141 2PZ 0.01216 -0.04865 -0.05098 0.05652 0.03510 142 3S -0.27286 -1.28243 2.75629 -3.47830 -0.30402 143 3PX -0.03623 0.55676 0.72120 -0.51571 0.44612 144 3PY -0.16481 -1.07872 0.54353 -1.34766 -0.29619 145 3PZ -0.24560 -0.01662 0.97114 -0.41956 -0.38735 146 4XX -0.08655 -0.02835 0.15634 0.12703 -0.08119 147 4YY -0.04347 -0.29166 0.17619 -0.41336 -0.03763 148 4ZZ 0.13823 0.42642 -0.27408 0.16974 0.06144 149 4XY -0.00926 0.05223 0.24275 -0.13321 0.04031 150 4XZ -0.12834 0.00918 0.40126 -0.11751 0.38830 151 4YZ 0.09269 -0.17656 -0.12222 -0.28924 -0.02073 152 18 H 1S -0.27374 0.00000 0.00000 0.00000 0.03663 153 2S 0.17968 0.00000 0.00000 0.00000 0.01205 154 19 H 1S -0.13062 0.06934 -0.13044 -0.21204 -0.09691 155 2S -0.03019 0.00420 -0.07924 0.08444 -0.08707 156 20 H 1S -0.13062 -0.06934 0.13044 0.21204 -0.09691 157 2S -0.03019 -0.00420 0.07924 -0.08444 -0.08707 158 21 H 1S 0.23105 0.00000 0.00000 0.00000 0.09716 159 2S -0.25908 0.00000 0.00000 0.00000 -0.00887 160 22 O 1S 0.00424 -0.00812 0.00144 0.01999 -0.03883 161 2S 0.13434 -0.16866 -0.26870 0.04613 -0.69559 162 2PX 0.02244 0.00449 -0.07590 -0.01551 0.02737 163 2PY 0.01836 -0.05620 -0.05693 -0.05206 -0.08655 164 2PZ 0.01412 0.04618 0.01580 -0.02961 -0.04794 165 3S -0.36325 0.56986 0.27965 -0.18179 2.21489 166 3PX -0.04687 0.10928 0.04099 0.21238 0.15956 167 3PY -0.17054 0.26927 0.29156 -0.02491 0.99493 168 3PZ -0.13249 -0.20689 0.00173 -0.00834 0.17167 169 4XX 0.03151 -0.12992 0.06793 -0.10694 -0.15118 170 4YY -0.02049 0.05083 0.19739 -0.11892 0.45066 171 4ZZ 0.00447 0.01027 -0.21839 0.28749 -0.45751 172 4XY -0.22269 0.09968 0.27932 0.13021 0.02748 173 4XZ 0.02468 -0.22209 0.01159 0.08726 0.00248 174 4YZ -0.30546 -0.10949 0.05125 0.01991 0.18657 175 23 O 1S 0.00424 0.00812 -0.00144 -0.01999 -0.03883 176 2S 0.13434 0.16866 0.26870 -0.04613 -0.69559 177 2PX 0.02244 -0.00449 0.07590 0.01551 0.02737 178 2PY -0.01836 -0.05620 -0.05693 -0.05206 0.08655 179 2PZ 0.01412 -0.04618 -0.01580 0.02961 -0.04794 180 3S -0.36325 -0.56986 -0.27965 0.18179 2.21489 181 3PX -0.04687 -0.10928 -0.04099 -0.21238 0.15956 182 3PY 0.17054 0.26927 0.29156 -0.02491 -0.99493 183 3PZ -0.13249 0.20689 -0.00173 0.00834 0.17167 184 4XX 0.03151 0.12992 -0.06793 0.10694 -0.15118 185 4YY -0.02049 -0.05083 -0.19739 0.11892 0.45066 186 4ZZ 0.00447 -0.01027 0.21839 -0.28749 -0.45751 187 4XY 0.22269 0.09968 0.27932 0.13021 -0.02748 188 4XZ 0.02468 0.22209 -0.01159 -0.08726 0.00248 189 4YZ 0.30546 -0.10949 0.05125 0.01991 -0.18657 166 167 168 169 170 V V V V V Eigenvalues -- 2.66999 2.67646 2.69547 2.70665 2.72697 1 1 C 1S 0.03683 -0.00812 0.00354 -0.00267 -0.06071 2 2S 0.63194 -0.06665 -0.26779 -0.07277 -0.88322 3 2PX -0.18140 -0.04737 -0.01984 -0.17764 0.01725 4 2PY -0.06939 0.00974 0.08860 0.02257 0.12393 5 2PZ 0.05437 -0.23737 0.07735 0.04777 -0.09102 6 3S -2.33854 0.39085 -0.24081 0.07437 3.15989 7 3PX -0.37850 -0.06411 -0.13610 -0.72609 -0.04636 8 3PY 1.37285 -0.24140 -0.03195 -0.02006 -1.78371 9 3PZ 0.30256 -0.88192 -0.14557 0.23362 0.24370 10 4XX 0.04500 0.47134 0.01051 -0.23939 0.28814 11 4YY -0.12173 -0.02015 0.16452 -0.04615 0.04577 12 4ZZ -0.08671 -0.43619 -0.04037 0.30545 -0.12716 13 4XY 0.09534 -0.00869 0.22377 0.38594 -0.08094 14 4XZ 0.31276 0.22058 -0.11417 0.46594 0.12530 15 4YZ -0.15986 0.45769 -0.01479 -0.05801 -0.16080 16 2 H 1S 0.00562 0.02221 -0.05824 0.01594 0.03623 17 2S -0.29106 0.07470 0.19443 0.00499 0.45462 18 3 C 1S -0.06729 0.02066 -0.03303 -0.03447 0.02413 19 2S -0.28577 0.08021 -0.43871 -0.14440 0.15296 20 2PX -0.04371 0.05898 0.07002 -0.12272 0.05355 21 2PY -0.10903 -0.03707 -0.11795 0.10604 -0.07863 22 2PZ 0.02168 -0.03193 -0.02374 0.07016 -0.03735 23 3S 3.64487 -0.53213 2.25540 0.77236 -2.23815 24 3PX -1.51574 0.31170 -0.78352 -0.39755 1.05409 25 3PY -1.18397 -0.06708 -1.12636 0.15433 0.76099 26 3PZ 0.79883 -0.10911 0.43822 0.25305 -0.62671 27 4XX 0.19280 -0.07599 -0.00132 0.15061 0.03603 28 4YY 0.18339 0.05541 0.23758 -0.02508 0.12026 29 4ZZ -0.39273 0.00740 -0.08103 -0.07551 -0.11906 30 4XY 0.00284 0.06427 0.21731 -0.20997 -0.15271 31 4XZ -0.23702 0.16530 -0.18888 -0.26652 0.22603 32 4YZ -0.19746 -0.04144 -0.07595 0.13172 -0.11100 33 4 H 1S -0.10612 0.02619 -0.10710 -0.00125 0.01049 34 2S 0.53064 -0.07356 0.40450 0.09118 -0.36708 35 5 C 1S 0.06729 0.02066 0.03303 -0.03447 -0.02413 36 2S 0.28577 0.08021 0.43871 -0.14440 -0.15296 37 2PX 0.04371 0.05898 -0.07002 -0.12272 -0.05355 38 2PY -0.10903 0.03707 -0.11795 -0.10604 -0.07863 39 2PZ -0.02168 -0.03193 0.02374 0.07016 0.03735 40 3S -3.64487 -0.53213 -2.25540 0.77236 2.23815 41 3PX 1.51574 0.31170 0.78352 -0.39755 -1.05409 42 3PY -1.18397 0.06708 -1.12636 -0.15433 0.76099 43 3PZ -0.79883 -0.10911 -0.43822 0.25305 0.62671 44 4XX -0.19280 -0.07599 0.00132 0.15061 -0.03603 45 4YY -0.18339 0.05541 -0.23758 -0.02508 -0.12026 46 4ZZ 0.39273 0.00740 0.08103 -0.07551 0.11906 47 4XY 0.00284 -0.06427 0.21731 0.20997 -0.15271 48 4XZ 0.23702 0.16530 0.18888 -0.26652 -0.22603 49 4YZ -0.19746 0.04144 -0.07595 -0.13172 -0.11100 50 6 H 1S 0.10612 0.02619 0.10710 -0.00125 -0.01049 51 2S -0.53064 -0.07356 -0.40450 0.09118 0.36708 52 7 C 1S -0.03683 -0.00812 -0.00354 -0.00267 0.06071 53 2S -0.63194 -0.06665 0.26779 -0.07277 0.88322 54 2PX 0.18140 -0.04737 0.01984 -0.17764 -0.01725 55 2PY -0.06939 -0.00974 0.08860 -0.02257 0.12393 56 2PZ -0.05437 -0.23737 -0.07735 0.04777 0.09102 57 3S 2.33854 0.39086 0.24081 0.07437 -3.15989 58 3PX 0.37850 -0.06411 0.13610 -0.72609 0.04636 59 3PY 1.37285 0.24140 -0.03195 0.02006 -1.78371 60 3PZ -0.30256 -0.88192 0.14557 0.23362 -0.24370 61 4XX -0.04500 0.47134 -0.01051 -0.23939 -0.28814 62 4YY 0.12173 -0.02015 -0.16452 -0.04615 -0.04577 63 4ZZ 0.08671 -0.43619 0.04037 0.30545 0.12716 64 4XY 0.09534 0.00869 0.22377 -0.38594 -0.08094 65 4XZ -0.31276 0.22058 0.11417 0.46594 -0.12530 66 4YZ -0.15986 -0.45769 -0.01479 0.05801 -0.16080 67 8 H 1S -0.00562 0.02221 0.05824 0.01594 -0.03623 68 2S 0.29106 0.07470 -0.19443 0.00499 -0.45462 69 9 C 1S -0.01204 -0.04880 0.00204 0.01512 -0.02354 70 2S 0.16609 -0.20567 0.29076 0.00718 -0.03357 71 2PX 0.01582 0.04139 0.00364 0.03821 -0.00563 72 2PY -0.02064 0.09685 -0.07571 -0.02332 -0.17185 73 2PZ -0.10852 -0.11121 -0.02897 0.07913 0.11982 74 3S 0.57936 0.87356 -0.47684 -0.33670 -0.53625 75 3PX -0.13994 -0.12844 0.01666 -0.17267 -0.00799 76 3PY -0.22793 0.10052 0.10623 -0.08267 -0.35192 77 3PZ -0.03223 -0.61010 0.21801 0.13236 0.46635 78 4XX -0.10809 -0.29471 -0.20111 0.11714 -0.32088 79 4YY 0.07767 -0.13165 0.29134 0.02604 0.55313 80 4ZZ -0.06405 0.40447 -0.17649 -0.12043 -0.28032 81 4XY 0.02547 -0.01138 0.00465 -0.04788 0.02530 82 4XZ 0.18795 0.01340 -0.17897 0.07287 0.07670 83 4YZ -0.04410 -0.24995 -0.22798 0.09628 -0.22520 84 10 H 1S -0.03427 0.05075 0.19328 0.01045 0.10031 85 2S 0.03559 0.13638 -0.08450 0.12449 0.00059 86 11 H 1S 0.06041 0.01841 0.05548 -0.06114 0.19254 87 2S -0.13379 0.01014 -0.00553 -0.05116 -0.06499 88 12 C 1S 0.01204 -0.04880 -0.00204 0.01512 0.02354 89 2S -0.16609 -0.20567 -0.29076 0.00718 0.03357 90 2PX -0.01582 0.04139 -0.00364 0.03821 0.00563 91 2PY -0.02064 -0.09685 -0.07571 0.02332 -0.17185 92 2PZ 0.10852 -0.11121 0.02897 0.07913 -0.11982 93 3S -0.57936 0.87356 0.47684 -0.33670 0.53625 94 3PX 0.13994 -0.12844 -0.01666 -0.17267 0.00799 95 3PY -0.22793 -0.10052 0.10623 0.08267 -0.35192 96 3PZ 0.03223 -0.61010 -0.21801 0.13236 -0.46635 97 4XX 0.10809 -0.29471 0.20111 0.11714 0.32088 98 4YY -0.07767 -0.13165 -0.29134 0.02604 -0.55313 99 4ZZ 0.06405 0.40447 0.17649 -0.12043 0.28032 100 4XY 0.02547 0.01138 0.00465 0.04788 0.02530 101 4XZ -0.18795 0.01340 0.17897 0.07287 -0.07670 102 4YZ -0.04410 0.24995 -0.22798 -0.09628 -0.22520 103 13 H 1S 0.03427 0.05075 -0.19328 0.01045 -0.10031 104 2S -0.03559 0.13638 0.08450 0.12449 -0.00059 105 14 H 1S -0.06041 0.01841 -0.05548 -0.06114 -0.19254 106 2S 0.13379 0.01014 0.00553 -0.05116 0.06499 107 15 C 1S 0.00000 0.01399 0.00000 0.02821 0.00000 108 2S 0.00000 0.01853 0.00000 -0.11868 0.00000 109 2PX 0.00000 -0.07545 0.00000 -0.15539 0.00000 110 2PY -0.17331 0.00000 -0.20990 0.00000 0.37552 111 2PZ 0.00000 0.08511 0.00000 0.13399 0.00000 112 3S 0.00000 -0.68771 0.00000 -0.98058 0.00000 113 3PX 0.00000 -0.37112 0.00000 -0.28105 0.00000 114 3PY -0.08997 0.00000 -0.26099 0.00000 0.38079 115 3PZ 0.00000 0.21001 0.00000 0.32728 0.00000 116 4XX 0.00000 0.08983 0.00000 0.13789 0.00000 117 4YY 0.00000 0.03217 0.00000 -0.09846 0.00000 118 4ZZ 0.00000 -0.15086 0.00000 0.02073 0.00000 119 4XY 0.06767 0.00000 -0.19610 0.00000 0.28651 120 4XZ 0.00000 0.20950 0.00000 0.24372 0.00000 121 4YZ 0.24999 0.00000 0.14790 0.00000 -0.29955 122 16 C 1S 0.03001 0.04441 -0.03661 0.04852 0.01588 123 2S -0.06280 0.16539 -0.23079 0.09088 0.15967 124 2PX 0.15617 -0.01134 -0.02714 0.04981 -0.21522 125 2PY 0.02025 -0.10878 -0.14668 -0.11546 0.00749 126 2PZ -0.05203 -0.04764 -0.08633 -0.09523 0.00759 127 3S 0.10193 -1.11817 1.30836 -0.99489 -1.29174 128 3PX 0.20488 -0.14748 -0.55103 -0.01997 -0.34880 129 3PY -0.16731 -0.08471 -0.87171 -0.01426 0.33033 130 3PZ 0.05885 -0.57266 0.82644 -0.28987 -0.72342 131 4XX -0.06229 -0.24777 -0.15344 -0.42285 0.17331 132 4YY -0.19377 0.12568 0.52151 0.15771 -0.03053 133 4ZZ 0.31834 0.12880 -0.32647 0.31092 -0.15836 134 4XY 0.08979 -0.13386 0.35745 -0.10055 -0.19096 135 4XZ 0.00588 -0.16420 -0.10985 -0.09336 -0.18268 136 4YZ -0.41442 -0.17561 0.06243 -0.04564 -0.03881 137 17 C 1S -0.03001 0.04441 0.03661 0.04852 -0.01588 138 2S 0.06280 0.16539 0.23079 0.09088 -0.15967 139 2PX -0.15617 -0.01134 0.02714 0.04981 0.21522 140 2PY 0.02025 0.10878 -0.14668 0.11546 0.00749 141 2PZ 0.05203 -0.04764 0.08633 -0.09523 -0.00759 142 3S -0.10193 -1.11817 -1.30836 -0.99489 1.29174 143 3PX -0.20488 -0.14748 0.55103 -0.01997 0.34880 144 3PY -0.16731 0.08471 -0.87171 0.01426 0.33033 145 3PZ -0.05885 -0.57266 -0.82644 -0.28987 0.72342 146 4XX 0.06229 -0.24777 0.15344 -0.42285 -0.17331 147 4YY 0.19377 0.12568 -0.52151 0.15771 0.03053 148 4ZZ -0.31834 0.12880 0.32647 0.31092 0.15836 149 4XY 0.08979 0.13386 0.35745 0.10055 -0.19096 150 4XZ -0.00588 -0.16420 0.10985 -0.09336 0.18268 151 4YZ -0.41442 0.17561 0.06243 0.04564 -0.03881 152 18 H 1S 0.00000 -0.06978 0.00000 -0.05084 0.00000 153 2S 0.00000 0.00972 0.00000 0.10193 0.00000 154 19 H 1S -0.22067 -0.11374 0.21310 -0.08684 0.01138 155 2S 0.15755 -0.11471 0.25513 0.06386 -0.18629 156 20 H 1S 0.22067 -0.11374 -0.21310 -0.08684 -0.01138 157 2S -0.15755 -0.11471 -0.25513 0.06386 0.18629 158 21 H 1S 0.00000 0.12824 0.00000 0.03529 0.00000 159 2S 0.00000 -0.06810 0.00000 -0.00393 0.00000 160 22 O 1S 0.02057 -0.02200 0.01340 -0.02899 -0.03000 161 2S 0.20506 -0.35760 -0.04554 -0.35488 -0.26907 162 2PX 0.01414 -0.03413 -0.03796 0.01182 0.01572 163 2PY 0.00158 -0.01702 -0.02571 -0.02911 -0.00305 164 2PZ -0.01217 0.00149 0.00114 0.01683 0.01427 165 3S -0.62623 1.22227 0.22626 1.29528 0.74984 166 3PX -0.14113 0.28583 0.31905 0.10524 -0.12017 167 3PY -0.12866 0.36496 -0.01231 0.53477 0.36867 168 3PZ 0.09175 0.01657 -0.07786 -0.07977 -0.00936 169 4XX -0.20155 -0.02709 0.06599 -0.10440 -0.03365 170 4YY 0.09444 0.08169 -0.01463 0.09111 0.10448 171 4ZZ 0.21421 -0.17134 -0.01554 -0.09891 -0.16282 172 4XY 0.19474 0.02418 0.16766 0.05343 -0.12668 173 4XZ 0.20088 -0.04581 0.17674 -0.28357 -0.29555 174 4YZ 0.01544 -0.02885 -0.16328 -0.01990 0.14153 175 23 O 1S -0.02057 -0.02200 -0.01340 -0.02899 0.03000 176 2S -0.20506 -0.35760 0.04554 -0.35488 0.26907 177 2PX -0.01414 -0.03413 0.03796 0.01182 -0.01572 178 2PY 0.00158 0.01702 -0.02571 0.02911 -0.00305 179 2PZ 0.01217 0.00149 -0.00114 0.01683 -0.01427 180 3S 0.62623 1.22227 -0.22625 1.29528 -0.74984 181 3PX 0.14113 0.28583 -0.31905 0.10524 0.12017 182 3PY -0.12866 -0.36496 -0.01231 -0.53477 0.36867 183 3PZ -0.09175 0.01657 0.07786 -0.07977 0.00936 184 4XX 0.20155 -0.02709 -0.06599 -0.10440 0.03365 185 4YY -0.09444 0.08169 0.01463 0.09111 -0.10448 186 4ZZ -0.21421 -0.17134 0.01554 -0.09891 0.16282 187 4XY 0.19474 -0.02418 0.16766 -0.05343 -0.12668 188 4XZ -0.20088 -0.04581 -0.17674 -0.28357 0.29555 189 4YZ 0.01544 0.02885 -0.16328 0.01990 0.14153 171 172 173 174 175 V V V V V Eigenvalues -- 2.77713 2.82175 2.82568 2.86896 2.89867 1 1 C 1S -0.03080 -0.00166 0.01378 0.06440 0.04120 2 2S 0.02648 -0.13082 0.12771 1.31166 0.47792 3 2PX -0.00386 0.05400 0.07448 0.06164 0.17220 4 2PY -0.04034 0.02370 0.00468 -0.15592 -0.05517 5 2PZ 0.04789 0.00154 0.20776 0.06678 -0.00117 6 3S 0.19966 0.35990 -0.68225 -4.58697 -1.96473 7 3PX 0.22085 0.07821 0.38378 0.52789 1.14274 8 3PY -0.05283 -0.15034 0.27115 2.35239 0.95550 9 3PZ 0.20169 -0.08252 0.99130 -0.32178 -0.58642 10 4XX -0.14100 0.04434 -0.38572 -0.03760 0.00030 11 4YY -0.23776 0.05156 0.01536 -0.28498 0.19091 12 4ZZ 0.33127 -0.03680 0.33942 -0.07010 -0.27032 13 4XY -0.06482 -0.11344 -0.10732 0.05848 -0.39136 14 4XZ 0.05464 -0.09929 -0.30447 -0.08707 -0.25968 15 4YZ -0.00901 0.02815 -0.36177 0.01939 0.15837 16 2 H 1S 0.10321 -0.03328 -0.00202 0.09089 -0.08775 17 2S 0.02424 0.06626 -0.03361 -0.52773 -0.10169 18 3 C 1S -0.04942 0.01387 -0.00198 -0.02403 -0.00141 19 2S 0.07118 0.03621 -0.08367 -0.15058 0.15467 20 2PX 0.01682 0.03665 -0.01756 -0.09152 0.07617 21 2PY -0.48086 -0.01558 0.08938 0.09610 -0.47335 22 2PZ -0.00731 -0.02680 -0.00433 0.07152 -0.03189 23 3S 1.79753 -0.30601 0.34585 2.65437 1.31858 24 3PX -0.13289 0.16570 -0.40797 -1.09474 0.12836 25 3PY -1.13513 -0.04331 0.02581 -1.06147 -1.48252 26 3PZ 0.00281 -0.05053 0.00264 0.59441 -0.07444 27 4XX -0.35299 -0.07316 0.08785 0.08521 -0.47664 28 4YY 0.75069 0.03837 -0.13419 -0.15111 0.76660 29 4ZZ -0.35593 0.04106 0.04298 0.02629 -0.15275 30 4XY 0.21205 0.02840 0.03207 0.40641 0.03852 31 4XZ -0.08601 0.06925 -0.06199 -0.16955 0.25245 32 4YZ -0.03206 -0.01062 0.10079 -0.22003 -0.03563 33 4 H 1S -0.11162 0.02313 0.00318 -0.17071 0.11841 34 2S 0.18228 -0.02915 0.08056 0.46250 0.13662 35 5 C 1S 0.04942 0.01387 0.00198 0.02403 0.00141 36 2S -0.07118 0.03621 0.08367 0.15058 -0.15467 37 2PX -0.01682 0.03665 0.01756 0.09152 -0.07617 38 2PY -0.48086 0.01558 0.08938 0.09610 -0.47335 39 2PZ 0.00731 -0.02680 0.00433 -0.07152 0.03189 40 3S -1.79753 -0.30601 -0.34585 -2.65437 -1.31858 41 3PX 0.13289 0.16570 0.40797 1.09474 -0.12836 42 3PY -1.13513 0.04331 0.02581 -1.06147 -1.48252 43 3PZ -0.00281 -0.05053 -0.00264 -0.59441 0.07444 44 4XX 0.35299 -0.07316 -0.08785 -0.08521 0.47664 45 4YY -0.75069 0.03837 0.13419 0.15111 -0.76660 46 4ZZ 0.35593 0.04106 -0.04298 -0.02629 0.15275 47 4XY 0.21205 -0.02840 0.03207 0.40641 0.03852 48 4XZ 0.08601 0.06925 0.06199 0.16955 -0.25245 49 4YZ -0.03206 0.01062 0.10079 -0.22003 -0.03563 50 6 H 1S 0.11162 0.02313 -0.00318 0.17071 -0.11841 51 2S -0.18228 -0.02915 -0.08056 -0.46250 -0.13662 52 7 C 1S 0.03080 -0.00166 -0.01378 -0.06440 -0.04120 53 2S -0.02648 -0.13082 -0.12771 -1.31166 -0.47792 54 2PX 0.00386 0.05400 -0.07448 -0.06164 -0.17220 55 2PY -0.04034 -0.02370 0.00468 -0.15592 -0.05517 56 2PZ -0.04789 0.00154 -0.20776 -0.06678 0.00117 57 3S -0.19966 0.35990 0.68225 4.58697 1.96473 58 3PX -0.22085 0.07821 -0.38378 -0.52790 -1.14274 59 3PY -0.05283 0.15034 0.27115 2.35239 0.95550 60 3PZ -0.20169 -0.08252 -0.99130 0.32178 0.58642 61 4XX 0.14100 0.04435 0.38572 0.03760 -0.00030 62 4YY 0.23776 0.05156 -0.01536 0.28498 -0.19091 63 4ZZ -0.33127 -0.03680 -0.33942 0.07010 0.27032 64 4XY -0.06482 0.11344 -0.10732 0.05848 -0.39136 65 4XZ -0.05464 -0.09929 0.30447 0.08707 0.25968 66 4YZ -0.00901 -0.02815 -0.36177 0.01939 0.15837 67 8 H 1S -0.10321 -0.03328 0.00202 -0.09089 0.08775 68 2S -0.02424 0.06626 0.03361 0.52773 0.10169 69 9 C 1S 0.01293 -0.00543 0.00856 -0.01137 -0.01361 70 2S 0.03614 -0.02937 0.03354 0.05834 -0.00503 71 2PX -0.00395 0.00827 -0.00827 0.01352 -0.00940 72 2PY -0.07374 0.00983 -0.13882 0.03058 0.07314 73 2PZ 0.07912 0.00218 0.10450 -0.19060 -0.14087 74 3S -0.30851 0.04359 -0.14195 1.58904 0.98746 75 3PX -0.13059 -0.04540 -0.10324 0.04842 -0.00831 76 3PY -0.22492 0.00295 -0.61912 0.07834 0.25232 77 3PZ 0.20580 -0.00933 0.58553 -0.56462 -0.51264 78 4XX 0.04220 0.00224 0.07720 -0.01204 -0.06886 79 4YY 0.19977 -0.01414 0.42810 -0.12910 -0.17697 80 4ZZ -0.20619 0.00307 -0.49024 0.10372 0.22452 81 4XY -0.03153 0.01530 -0.00320 -0.06491 -0.01377 82 4XZ 0.09244 0.01848 0.00525 -0.14048 -0.00635 83 4YZ 0.24627 -0.01877 0.20345 0.04979 -0.15680 84 10 H 1S -0.01837 -0.01384 -0.00407 -0.00697 -0.01276 85 2S 0.08634 0.02576 -0.02433 -0.13714 -0.09289 86 11 H 1S -0.02288 0.01564 -0.03874 -0.13710 -0.02031 87 2S 0.03317 -0.04648 -0.01076 -0.03985 -0.01813 88 12 C 1S -0.01293 -0.00543 -0.00856 0.01137 0.01361 89 2S -0.03614 -0.02937 -0.03354 -0.05834 0.00503 90 2PX 0.00395 0.00827 0.00827 -0.01352 0.00940 91 2PY -0.07374 -0.00983 -0.13882 0.03058 0.07314 92 2PZ -0.07912 0.00218 -0.10450 0.19060 0.14087 93 3S 0.30851 0.04360 0.14195 -1.58904 -0.98746 94 3PX 0.13059 -0.04540 0.10324 -0.04842 0.00831 95 3PY -0.22492 -0.00295 -0.61912 0.07834 0.25232 96 3PZ -0.20580 -0.00933 -0.58553 0.56462 0.51264 97 4XX -0.04220 0.00224 -0.07720 0.01204 0.06886 98 4YY -0.19977 -0.01414 -0.42810 0.12910 0.17697 99 4ZZ 0.20619 0.00307 0.49024 -0.10372 -0.22452 100 4XY -0.03153 -0.01530 -0.00320 -0.06491 -0.01377 101 4XZ -0.09244 0.01848 -0.00525 0.14048 0.00635 102 4YZ 0.24627 0.01877 0.20345 0.04979 -0.15680 103 13 H 1S 0.01837 -0.01384 0.00407 0.00697 0.01276 104 2S -0.08634 0.02576 0.02433 0.13714 0.09289 105 14 H 1S 0.02288 0.01564 0.03874 0.13710 0.02031 106 2S -0.03317 -0.04648 0.01076 0.03985 0.01813 107 15 C 1S 0.00000 0.06179 0.00000 0.00000 0.00000 108 2S 0.00000 -0.24474 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.23395 0.00000 0.00000 0.00000 110 2PY -0.06243 0.00000 0.10834 0.68996 0.14391 111 2PZ 0.00000 0.23891 0.00000 0.00000 0.00000 112 3S 0.00000 -1.66316 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.16982 0.00000 0.00000 0.00000 114 3PY -0.15566 0.00000 0.17650 0.52272 0.07736 115 3PZ 0.00000 0.15849 0.00000 0.00000 0.00000 116 4XX 0.00000 0.50402 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.86616 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.46334 0.00000 0.00000 0.00000 119 4XY -0.17429 0.00000 0.16889 0.53540 0.16498 120 4XZ 0.00000 -0.02316 0.00000 0.00000 0.00000 121 4YZ 0.01800 0.00000 -0.07929 -0.42248 -0.02912 122 16 C 1S -0.00098 0.01430 -0.01700 -0.09339 -0.05316 123 2S -0.00662 0.01115 -0.08960 -0.81018 -0.53147 124 2PX -0.05084 0.16144 0.17840 0.02526 0.05880 125 2PY -0.00705 -0.10207 0.07431 -0.09570 0.04238 126 2PZ -0.00733 -0.02294 0.02265 -0.01180 0.02205 127 3S 0.05362 -0.41852 0.63787 5.27084 2.99918 128 3PX 0.03042 0.18575 0.68698 0.07649 0.17253 129 3PY 0.22040 -0.05610 0.41447 -1.40398 -0.61647 130 3PZ 0.35413 -0.18514 0.43398 1.88384 1.25930 131 4XX -0.15083 -0.06870 0.24365 0.04504 0.23017 132 4YY 0.13220 -0.04941 -0.32126 0.19218 -0.15848 133 4ZZ 0.07492 0.11851 0.02971 -0.12187 0.03379 134 4XY -0.33076 0.24834 0.28901 -0.05685 0.27289 135 4XZ 0.00145 0.12270 0.36541 -0.04303 0.16076 136 4YZ 0.14476 -0.08316 0.07605 -0.12261 -0.05875 137 17 C 1S 0.00098 0.01430 0.01700 0.09339 0.05316 138 2S 0.00662 0.01115 0.08960 0.81018 0.53147 139 2PX 0.05084 0.16144 -0.17840 -0.02526 -0.05880 140 2PY -0.00705 0.10207 0.07431 -0.09570 0.04238 141 2PZ 0.00733 -0.02294 -0.02265 0.01180 -0.02205 142 3S -0.05362 -0.41852 -0.63787 -5.27084 -2.99918 143 3PX -0.03042 0.18575 -0.68698 -0.07649 -0.17253 144 3PY 0.22040 0.05610 0.41447 -1.40398 -0.61647 145 3PZ -0.35413 -0.18514 -0.43398 -1.88384 -1.25930 146 4XX 0.15083 -0.06870 -0.24365 -0.04504 -0.23017 147 4YY -0.13220 -0.04941 0.32126 -0.19218 0.15848 148 4ZZ -0.07492 0.11851 -0.02971 0.12187 -0.03379 149 4XY -0.33076 -0.24834 0.28902 -0.05685 0.27289 150 4XZ -0.00145 0.12270 -0.36541 0.04303 -0.16076 151 4YZ 0.14476 0.08316 0.07605 -0.12261 -0.05875 152 18 H 1S 0.00000 -0.05291 0.00000 0.00000 0.00000 153 2S 0.00000 0.23507 0.00000 0.00000 0.00000 154 19 H 1S 0.04705 -0.04067 0.02981 -0.04713 -0.03363 155 2S 0.09841 0.00539 0.04905 0.31588 0.21993 156 20 H 1S -0.04705 -0.04067 -0.02981 0.04713 0.03363 157 2S -0.09841 0.00539 -0.04905 -0.31588 -0.21993 158 21 H 1S 0.00000 -0.06155 0.00000 0.00000 0.00000 159 2S 0.00000 0.25222 0.00000 0.00000 0.00000 160 22 O 1S -0.00287 -0.05273 -0.00060 -0.03025 -0.00068 161 2S 0.01397 -0.45134 -0.03690 -0.67112 -0.23736 162 2PX -0.01609 0.01804 -0.01340 -0.01251 -0.00084 163 2PY 0.02380 0.04850 -0.00299 -0.00242 -0.03721 164 2PZ -0.00518 -0.00330 0.00402 -0.01986 -0.00272 165 3S 0.02243 1.71807 0.09818 2.37410 0.87169 166 3PX 0.22086 -0.05475 -0.12787 0.32744 0.21150 167 3PY -0.20813 0.45945 0.09186 0.80207 0.35602 168 3PZ -0.05200 0.19727 0.15626 0.25913 0.05347 169 4XX 0.24379 0.18075 -0.19419 -0.05727 -0.10513 170 4YY -0.21913 -0.29542 0.15875 0.29275 0.16499 171 4ZZ -0.06596 -0.11002 0.03434 -0.21729 0.00859 172 4XY -0.11243 -0.37093 -0.05404 -0.22107 0.10451 173 4XZ -0.00280 -0.48177 0.03333 -0.12320 0.00109 174 4YZ 0.02816 0.33732 0.01999 0.31011 0.01795 175 23 O 1S 0.00287 -0.05273 0.00060 0.03025 0.00068 176 2S -0.01397 -0.45134 0.03690 0.67112 0.23736 177 2PX 0.01609 0.01804 0.01340 0.01251 0.00084 178 2PY 0.02380 -0.04850 -0.00299 -0.00242 -0.03721 179 2PZ 0.00518 -0.00330 -0.00402 0.01986 0.00272 180 3S -0.02243 1.71807 -0.09818 -2.37410 -0.87169 181 3PX -0.22086 -0.05475 0.12787 -0.32744 -0.21150 182 3PY -0.20813 -0.45945 0.09186 0.80207 0.35602 183 3PZ 0.05200 0.19727 -0.15626 -0.25913 -0.05347 184 4XX -0.24379 0.18075 0.19419 0.05727 0.10513 185 4YY 0.21913 -0.29542 -0.15875 -0.29275 -0.16499 186 4ZZ 0.06596 -0.11002 -0.03434 0.21729 -0.00859 187 4XY -0.11243 0.37093 -0.05404 -0.22107 0.10451 188 4XZ 0.00280 -0.48177 -0.03333 0.12320 -0.00109 189 4YZ 0.02816 -0.33732 0.01999 0.31011 0.01795 176 177 178 179 180 V V V V V Eigenvalues -- 2.92677 2.99072 3.15596 4.01867 4.17456 1 1 C 1S -0.00989 -0.06536 0.08900 -0.02885 -0.16583 2 2S -0.14127 -0.51831 1.30357 0.07146 0.82762 3 2PX 0.03354 0.15179 0.00412 -0.03043 0.00185 4 2PY 0.03357 0.00034 -0.12463 0.01499 0.01345 5 2PZ 0.01333 -0.14665 0.16688 -0.03288 0.01534 6 3S 0.68291 3.17094 -5.40458 0.44806 0.66832 7 3PX 0.07907 0.04127 0.62795 0.08038 0.00772 8 3PY -0.36331 -1.30034 2.62028 -0.23368 -0.21235 9 3PZ -0.15639 0.02673 0.04035 -0.07197 -0.05728 10 4XX -0.01620 0.41467 -0.33373 -0.02613 -0.52175 11 4YY -0.01084 -0.28143 0.00601 -0.08430 -0.68538 12 4ZZ 0.05580 -0.05821 -0.08650 -0.08410 -0.46699 13 4XY -0.10914 -0.10367 0.01126 -0.02381 0.00084 14 4XZ -0.11375 -0.28808 0.06197 0.01467 0.00288 15 4YZ 0.05078 -0.01209 -0.12218 0.03802 -0.01272 16 2 H 1S 0.02243 0.09957 -0.03852 0.01394 0.11760 17 2S 0.11127 0.10412 -0.53778 0.07957 -0.10091 18 3 C 1S 0.02254 0.04795 -0.04929 -0.06974 -0.12030 19 2S 0.13749 0.14231 -0.17211 0.63765 0.88516 20 2PX 0.03679 0.02495 -0.09180 -0.00056 -0.00902 21 2PY -0.04175 0.04861 0.06017 -0.04098 -0.04346 22 2PZ -0.02107 -0.02969 0.07387 -0.01558 0.00876 23 3S -0.54028 -2.60682 3.48758 -0.14270 0.08007 24 3PX 0.35184 1.34909 -1.70541 0.22514 0.13342 25 3PY 0.02275 0.72125 -1.14366 0.01970 0.06916 26 3PZ -0.08939 -0.73969 0.69713 -0.04214 -0.07787 27 4XX -0.12090 0.04145 0.09819 -0.36206 -0.46911 28 4YY 0.03117 -0.12450 -0.10814 -0.29636 -0.46702 29 4ZZ 0.09009 0.10150 -0.08921 -0.27351 -0.48642 30 4XY 0.03438 0.60656 -0.16280 0.00015 -0.03893 31 4XZ 0.04814 0.18021 -0.12796 0.01567 -0.00030 32 4YZ 0.00171 -0.33272 0.06733 0.00063 0.02554 33 4 H 1S 0.01920 -0.29854 0.10671 0.04881 0.05988 34 2S -0.08787 -0.28647 0.46189 -0.12671 -0.15134 35 5 C 1S 0.02254 -0.04795 0.04929 -0.06974 -0.12030 36 2S 0.13749 -0.14231 0.17211 0.63765 0.88516 37 2PX 0.03679 -0.02495 0.09180 -0.00056 -0.00902 38 2PY 0.04175 0.04861 0.06017 0.04098 0.04346 39 2PZ -0.02107 0.02969 -0.07387 -0.01558 0.00876 40 3S -0.54028 2.60682 -3.48758 -0.14270 0.08007 41 3PX 0.35184 -1.34909 1.70541 0.22514 0.13342 42 3PY -0.02275 0.72125 -1.14366 -0.01970 -0.06916 43 3PZ -0.08939 0.73969 -0.69713 -0.04214 -0.07787 44 4XX -0.12090 -0.04145 -0.09819 -0.36206 -0.46911 45 4YY 0.03117 0.12450 0.10814 -0.29636 -0.46702 46 4ZZ 0.09009 -0.10150 0.08921 -0.27351 -0.48642 47 4XY -0.03438 0.60656 -0.16280 -0.00015 0.03893 48 4XZ 0.04814 -0.18021 0.12796 0.01567 -0.00030 49 4YZ -0.00171 -0.33272 0.06733 -0.00063 -0.02554 50 6 H 1S 0.01920 0.29854 -0.10671 0.04881 0.05988 51 2S -0.08787 0.28647 -0.46189 -0.12671 -0.15134 52 7 C 1S -0.00989 0.06536 -0.08900 -0.02885 -0.16583 53 2S -0.14127 0.51831 -1.30357 0.07146 0.82762 54 2PX 0.03354 -0.15179 -0.00412 -0.03043 0.00185 55 2PY -0.03357 0.00034 -0.12463 -0.01499 -0.01345 56 2PZ 0.01333 0.14665 -0.16688 -0.03288 0.01534 57 3S 0.68291 -3.17094 5.40458 0.44806 0.66832 58 3PX 0.07907 -0.04127 -0.62795 0.08038 0.00772 59 3PY 0.36331 -1.30034 2.62028 0.23368 0.21235 60 3PZ -0.15639 -0.02673 -0.04035 -0.07197 -0.05728 61 4XX -0.01620 -0.41467 0.33373 -0.02613 -0.52175 62 4YY -0.01084 0.28143 -0.00601 -0.08430 -0.68538 63 4ZZ 0.05580 0.05821 0.08650 -0.08410 -0.46699 64 4XY 0.10914 -0.10367 0.01126 0.02381 -0.00084 65 4XZ -0.11375 0.28808 -0.06197 0.01467 0.00288 66 4YZ -0.05078 -0.01209 -0.12218 -0.03802 0.01272 67 8 H 1S 0.02243 -0.09957 0.03852 0.01394 0.11760 68 2S 0.11127 -0.10412 0.53778 0.07957 -0.10091 69 9 C 1S -0.00874 -0.00069 -0.00941 0.04905 -0.23535 70 2S -0.00721 -0.07630 0.21346 -0.36992 1.41109 71 2PX -0.02397 -0.00821 -0.00514 0.01247 0.00310 72 2PY -0.01571 -0.02162 0.01524 0.03558 -0.02735 73 2PZ 0.02315 0.09428 -0.18698 0.00147 0.01446 74 3S 0.04039 -0.71952 1.37028 -0.18402 0.71042 75 3PX 0.03657 0.01622 0.19711 -0.11892 -0.01574 76 3PY 0.05253 -0.04464 -0.04237 -0.04955 0.08878 77 3PZ 0.02792 0.17337 -0.36242 -0.00094 0.09807 78 4XX 0.01563 0.00124 -0.08351 0.21499 -0.94046 79 4YY -0.03961 0.01126 -0.01508 0.18926 -0.80646 80 4ZZ -0.02760 0.00295 -0.02495 0.20456 -0.90815 81 4XY 0.02505 0.05361 -0.05791 0.00051 -0.00238 82 4XZ 0.05483 -0.01912 -0.05540 0.03185 -0.00768 83 4YZ 0.00466 0.05737 -0.04071 -0.01200 -0.04427 84 10 H 1S -0.04601 0.00284 -0.01305 -0.01289 0.09790 85 2S -0.02336 0.06420 -0.20443 0.10585 -0.24476 86 11 H 1S 0.02363 0.04685 -0.06080 -0.00868 0.08954 87 2S -0.01459 0.08631 0.01720 -0.00805 -0.25157 88 12 C 1S -0.00874 0.00069 0.00941 0.04905 -0.23535 89 2S -0.00721 0.07630 -0.21346 -0.36992 1.41109 90 2PX -0.02397 0.00821 0.00514 0.01247 0.00310 91 2PY 0.01571 -0.02162 0.01524 -0.03558 0.02735 92 2PZ 0.02315 -0.09428 0.18698 0.00147 0.01446 93 3S 0.04039 0.71952 -1.37028 -0.18402 0.71042 94 3PX 0.03657 -0.01622 -0.19711 -0.11892 -0.01574 95 3PY -0.05253 -0.04464 -0.04237 0.04955 -0.08878 96 3PZ 0.02792 -0.17337 0.36242 -0.00094 0.09807 97 4XX 0.01563 -0.00124 0.08351 0.21499 -0.94046 98 4YY -0.03961 -0.01126 0.01508 0.18926 -0.80646 99 4ZZ -0.02760 -0.00295 0.02495 0.20456 -0.90815 100 4XY -0.02505 0.05361 -0.05791 -0.00051 0.00238 101 4XZ 0.05483 0.01912 0.05540 0.03185 -0.00768 102 4YZ -0.00466 0.05737 -0.04071 0.01200 0.04427 103 13 H 1S -0.04601 -0.00284 0.01305 -0.01289 0.09790 104 2S -0.02336 -0.06420 0.20443 0.10585 -0.24476 105 14 H 1S 0.02363 -0.04685 0.06080 -0.00868 0.08954 106 2S -0.01459 -0.08631 -0.01720 -0.00805 -0.25157 107 15 C 1S -0.06001 0.00000 0.00000 -0.11738 0.02184 108 2S 0.10937 0.00000 0.00000 0.94659 -0.03041 109 2PX 0.24975 0.00000 0.00000 -0.12864 0.01414 110 2PY 0.00000 -0.38847 -0.19417 0.00000 0.00000 111 2PZ -0.26243 0.00000 0.00000 0.08887 0.00616 112 3S 1.97437 0.00000 0.00000 -2.01826 -0.11771 113 3PX 0.43689 0.00000 0.00000 -0.59769 -0.09141 114 3PY 0.00000 -0.37440 -0.74314 0.00000 0.00000 115 3PZ -0.37890 0.00000 0.00000 0.59633 -0.05136 116 4XX -0.18626 0.00000 0.00000 -0.54661 0.06131 117 4YY 0.34377 0.00000 0.00000 -0.36941 0.02354 118 4ZZ -0.09387 0.00000 0.00000 -0.53163 0.06869 119 4XY 0.00000 -0.30084 -0.21581 0.00000 0.00000 120 4XZ -0.21080 0.00000 0.00000 0.05566 0.02892 121 4YZ 0.00000 0.26628 0.23481 0.00000 0.00000 122 16 C 1S 0.05335 0.03385 -0.12440 -0.04827 -0.13702 123 2S -0.12241 0.56719 -0.80466 0.49271 0.87203 124 2PX 0.37112 -0.10129 -0.30599 0.04887 0.03486 125 2PY -0.11667 0.10325 0.15102 -0.06084 -0.02582 126 2PZ -0.13317 0.09881 0.11389 -0.02682 -0.00570 127 3S -1.37219 -2.56844 6.69696 -0.94491 0.26867 128 3PX 0.62708 -0.17296 -0.60201 0.45191 -0.11572 129 3PY -0.22733 0.95388 -0.90142 -0.07393 0.04416 130 3PZ -0.48668 -1.31491 2.80857 -0.31005 -0.10463 131 4XX -0.35445 0.24076 0.59557 -0.26493 -0.57413 132 4YY 0.23122 -0.34681 -0.30777 -0.16584 -0.47187 133 4ZZ 0.18072 -0.07181 -0.09787 -0.19601 -0.56669 134 4XY 0.23414 -0.06749 -0.17381 -0.05605 0.05387 135 4XZ 0.42909 -0.01563 -0.29566 0.04325 0.03359 136 4YZ -0.10323 -0.02360 0.07558 0.01763 0.02001 137 17 C 1S 0.05335 -0.03385 0.12440 -0.04827 -0.13702 138 2S -0.12241 -0.56719 0.80466 0.49271 0.87203 139 2PX 0.37112 0.10129 0.30599 0.04887 0.03486 140 2PY 0.11667 0.10325 0.15102 0.06084 0.02582 141 2PZ -0.13317 -0.09881 -0.11389 -0.02682 -0.00570 142 3S -1.37219 2.56844 -6.69696 -0.94491 0.26867 143 3PX 0.62708 0.17296 0.60201 0.45191 -0.11572 144 3PY 0.22733 0.95388 -0.90142 0.07393 -0.04416 145 3PZ -0.48668 1.31491 -2.80857 -0.31005 -0.10463 146 4XX -0.35445 -0.24076 -0.59557 -0.26493 -0.57413 147 4YY 0.23122 0.34681 0.30777 -0.16584 -0.47187 148 4ZZ 0.18072 0.07181 0.09787 -0.19601 -0.56669 149 4XY -0.23414 -0.06749 -0.17381 0.05605 -0.05387 150 4XZ 0.42909 0.01563 0.29566 0.04325 0.03359 151 4YZ 0.10323 -0.02360 0.07558 -0.01763 -0.02001 152 18 H 1S -0.01655 0.00000 0.00000 0.21502 -0.02057 153 2S -0.08548 0.00000 0.00000 0.01423 -0.02167 154 19 H 1S -0.03911 -0.03322 0.01868 0.06465 0.06635 155 2S -0.00065 -0.36782 0.39869 -0.02001 -0.18639 156 20 H 1S -0.03911 0.03322 -0.01868 0.06465 0.06635 157 2S -0.00065 0.36782 -0.39869 -0.02001 -0.18639 158 21 H 1S -0.10504 0.00000 0.00000 0.22746 -0.00815 159 2S -0.07385 0.00000 0.00000 -0.08178 0.11094 160 22 O 1S -0.00875 0.00746 0.01624 -0.37500 0.03300 161 2S -0.16924 0.26079 -0.68665 -0.40430 -0.00311 162 2PX -0.05997 0.01494 -0.03319 -0.05878 0.03607 163 2PY 0.05104 -0.01029 0.02186 -0.11624 0.02120 164 2PZ 0.02331 0.02660 -0.00314 0.00152 -0.01507 165 3S 0.48735 -1.00484 2.19684 4.64792 -0.30413 166 3PX 1.30756 0.01025 1.80380 0.31503 0.02089 167 3PY -0.39604 -0.36926 0.13276 0.90394 -0.00801 168 3PZ -0.66380 -0.36480 -0.59097 0.02171 0.01893 169 4XX 0.55184 0.03925 0.68888 -1.12297 0.17798 170 4YY -0.43359 -0.20862 -0.21470 -1.14052 0.10779 171 4ZZ -0.08517 0.13507 -0.02239 -1.28752 0.12177 172 4XY 0.56894 0.22500 0.41327 -0.01915 0.04434 173 4XZ -0.23789 -0.13458 -0.21631 -0.09205 -0.05391 174 4YZ -0.34208 -0.22930 -0.22026 0.08788 -0.00400 175 23 O 1S -0.00875 -0.00746 -0.01624 -0.37500 0.03300 176 2S -0.16924 -0.26079 0.68665 -0.40430 -0.00311 177 2PX -0.05997 -0.01494 0.03319 -0.05878 0.03607 178 2PY -0.05104 -0.01029 0.02186 0.11624 -0.02120 179 2PZ 0.02331 -0.02660 0.00314 0.00152 -0.01507 180 3S 0.48735 1.00484 -2.19684 4.64792 -0.30413 181 3PX 1.30756 -0.01025 -1.80380 0.31503 0.02089 182 3PY 0.39604 -0.36926 0.13276 -0.90394 0.00801 183 3PZ -0.66380 0.36480 0.59097 0.02171 0.01893 184 4XX 0.55184 -0.03925 -0.68888 -1.12297 0.17798 185 4YY -0.43359 0.20862 0.21470 -1.14052 0.10779 186 4ZZ -0.08517 -0.13507 0.02239 -1.28752 0.12177 187 4XY -0.56894 0.22500 0.41327 0.01915 -0.04434 188 4XZ -0.23789 0.13458 0.21631 -0.09205 -0.05391 189 4YZ 0.34208 -0.22930 -0.22026 -0.08788 0.00400 181 182 183 184 185 V V V V V Eigenvalues -- 4.21395 4.26807 4.27413 4.41455 4.42803 1 1 C 1S 0.07265 0.02499 0.06846 0.03148 -0.13738 2 2S 0.61879 -0.20804 -0.50308 -0.14144 0.09983 3 2PX 0.04563 -0.00033 0.06693 -0.00415 0.03241 4 2PY -0.04681 0.01229 -0.01848 0.01236 0.08543 5 2PZ 0.08127 0.02483 -0.00608 0.02765 0.00870 6 3S -3.23452 0.05447 -0.24182 -0.12151 1.14603 7 3PX 0.36088 -0.09332 -0.18504 -0.02719 0.06834 8 3PY 1.72026 -0.17709 -0.03020 -0.09901 -0.73104 9 3PZ -0.20887 0.05275 0.06592 -0.20632 -0.12076 10 4XX -0.16082 0.05285 0.33310 0.05453 -0.32643 11 4YY 0.01961 0.11498 0.29508 0.12220 -0.34109 12 4ZZ -0.00034 0.15629 0.29873 0.15381 -0.30100 13 4XY -0.01022 0.01726 -0.06689 -0.02096 -0.05786 14 4XZ 0.00941 -0.01334 -0.10072 -0.02246 -0.05625 15 4YZ -0.02530 -0.05868 -0.00193 -0.05270 0.01474 16 2 H 1S -0.03487 -0.00571 -0.02536 0.00051 0.06420 17 2S -0.37158 0.09815 0.08056 0.09605 0.14537 18 3 C 1S 0.05368 0.12341 -0.28579 0.07155 -0.27205 19 2S -0.73522 -0.68274 1.60901 -0.34186 1.36478 20 2PX -0.02545 -0.03086 0.09155 -0.02387 0.09293 21 2PY -0.08558 0.00861 -0.05702 -0.00153 0.22391 22 2PZ 0.03460 0.01150 -0.04366 0.00944 -0.04315 23 3S 2.13365 -0.34051 1.04466 -0.28043 1.59971 24 3PX -1.25276 0.12157 -0.26638 0.12320 -0.10587 25 3PY -0.94192 0.09897 -0.01207 0.04400 -0.53233 26 3PZ 0.49491 -0.07985 0.09695 -0.06697 -0.00835 27 4XX 0.38306 0.48191 -1.09007 0.27654 -0.98711 28 4YY 0.41466 0.42968 -1.00314 0.23660 -1.23378 29 4ZZ 0.27632 0.44219 -1.11022 0.23774 -1.00543 30 4XY -0.01492 0.01678 0.01038 0.02410 -0.00619 31 4XZ -0.06014 0.02042 0.04096 0.03284 0.00670 32 4YZ 0.02361 0.00298 0.00168 0.00902 0.01826 33 4 H 1S 0.02542 -0.07400 0.12766 -0.03855 0.10731 34 2S 0.48133 0.02744 -0.14987 -0.00394 -0.14269 35 5 C 1S -0.05368 0.12341 -0.28579 0.07155 0.27205 36 2S 0.73522 -0.68274 1.60901 -0.34186 -1.36478 37 2PX 0.02545 -0.03086 0.09155 -0.02387 -0.09293 38 2PY -0.08558 -0.00861 0.05702 0.00153 0.22391 39 2PZ -0.03460 0.01150 -0.04366 0.00944 0.04315 40 3S -2.13365 -0.34051 1.04466 -0.28043 -1.59971 41 3PX 1.25276 0.12157 -0.26638 0.12320 0.10587 42 3PY -0.94192 -0.09897 0.01207 -0.04400 -0.53233 43 3PZ -0.49491 -0.07985 0.09695 -0.06697 0.00835 44 4XX -0.38306 0.48191 -1.09007 0.27654 0.98711 45 4YY -0.41466 0.42968 -1.00314 0.23660 1.23378 46 4ZZ -0.27632 0.44219 -1.11022 0.23774 1.00543 47 4XY -0.01492 -0.01678 -0.01038 -0.02410 -0.00619 48 4XZ 0.06014 0.02042 0.04096 0.03284 -0.00670 49 4YZ 0.02361 -0.00298 -0.00168 -0.00902 0.01826 50 6 H 1S -0.02542 -0.07400 0.12766 -0.03855 -0.10731 51 2S -0.48133 0.02744 -0.14987 -0.00394 0.14269 52 7 C 1S -0.07265 0.02499 0.06846 0.03148 0.13738 53 2S -0.61879 -0.20804 -0.50307 -0.14144 -0.09983 54 2PX -0.04563 -0.00033 0.06693 -0.00415 -0.03241 55 2PY -0.04681 -0.01229 0.01848 -0.01236 0.08543 56 2PZ -0.08127 0.02483 -0.00608 0.02765 -0.00870 57 3S 3.23452 0.05447 -0.24182 -0.12151 -1.14603 58 3PX -0.36088 -0.09332 -0.18504 -0.02719 -0.06834 59 3PY 1.72026 0.17709 0.03020 0.09901 -0.73104 60 3PZ 0.20887 0.05275 0.06592 -0.20632 0.12076 61 4XX 0.16082 0.05285 0.33310 0.05453 0.32643 62 4YY -0.01961 0.11498 0.29508 0.12220 0.34109 63 4ZZ 0.00034 0.15629 0.29873 0.15381 0.30100 64 4XY -0.01022 -0.01726 0.06689 0.02096 -0.05786 65 4XZ -0.00941 -0.01334 -0.10072 -0.02246 0.05625 66 4YZ -0.02530 0.05868 0.00193 0.05270 0.01474 67 8 H 1S 0.03487 -0.00571 -0.02536 0.00051 -0.06420 68 2S 0.37158 0.09815 0.08056 0.09605 -0.14537 69 9 C 1S 0.02284 -0.15777 0.00965 -0.20110 -0.16195 70 2S -0.29409 0.80332 0.06134 0.84934 1.06277 71 2PX 0.05023 -0.01082 0.03358 0.03227 0.03569 72 2PY -0.00151 0.00145 -0.02249 0.02995 0.04908 73 2PZ -0.06770 0.05627 0.00265 0.07048 0.04382 74 3S 1.17204 0.59046 -0.09763 1.13814 0.33741 75 3PX -0.17736 0.02963 -0.15761 -0.16325 -0.30739 76 3PY -0.19297 -0.01481 0.02920 0.02966 0.14164 77 3PZ -0.58937 -0.05059 0.09190 -0.22831 0.23422 78 4XX 0.09283 -0.59381 0.02225 -0.73489 -0.67359 79 4YY 0.15941 -0.52376 0.01573 -0.64134 -0.73498 80 4ZZ 0.18070 -0.61974 -0.03656 -0.72700 -0.64088 81 4XY -0.01629 0.01229 0.00313 -0.00936 0.00940 82 4XZ -0.06317 0.00801 0.04241 0.02088 -0.01946 83 4YZ 0.01360 0.01612 0.01882 0.00301 -0.04489 84 10 H 1S -0.00104 0.03560 0.01446 0.04592 0.11416 85 2S 0.10166 -0.13619 0.05419 -0.07978 -0.13453 86 11 H 1S -0.14426 0.05551 -0.00217 0.03698 0.00833 87 2S 0.06624 -0.11430 -0.11278 -0.29847 -0.28634 88 12 C 1S -0.02284 -0.15777 0.00965 -0.20110 0.16195 89 2S 0.29409 0.80332 0.06134 0.84934 -1.06277 90 2PX -0.05023 -0.01082 0.03358 0.03227 -0.03569 91 2PY -0.00151 -0.00145 0.02249 -0.02995 0.04908 92 2PZ 0.06770 0.05627 0.00265 0.07048 -0.04382 93 3S -1.17204 0.59046 -0.09763 1.13814 -0.33741 94 3PX 0.17736 0.02963 -0.15761 -0.16325 0.30739 95 3PY -0.19297 0.01481 -0.02920 -0.02966 0.14164 96 3PZ 0.58937 -0.05059 0.09190 -0.22831 -0.23422 97 4XX -0.09283 -0.59381 0.02225 -0.73489 0.67359 98 4YY -0.15941 -0.52376 0.01573 -0.64134 0.73498 99 4ZZ -0.18070 -0.61974 -0.03656 -0.72700 0.64088 100 4XY -0.01629 -0.01229 -0.00313 0.00936 0.00940 101 4XZ 0.06317 0.00801 0.04241 0.02088 0.01946 102 4YZ 0.01360 -0.01612 -0.01882 -0.00301 -0.04489 103 13 H 1S 0.00104 0.03560 0.01446 0.04592 -0.11416 104 2S -0.10166 -0.13619 0.05419 -0.07978 0.13453 105 14 H 1S 0.14426 0.05551 -0.00217 0.03698 -0.00833 106 2S -0.06624 -0.11430 -0.11278 -0.29848 0.28634 107 15 C 1S 0.00000 -0.39184 -0.08339 0.25613 0.00000 108 2S 0.00000 2.21146 0.33887 -1.45690 0.00000 109 2PX 0.00000 -0.13943 -0.02003 0.04925 0.00000 110 2PY 0.07646 0.00000 0.00000 0.00000 0.02619 111 2PZ 0.00000 0.12294 0.00557 -0.01250 0.00000 112 3S 0.00000 1.48618 0.84374 -2.20910 0.00000 113 3PX 0.00000 -0.04792 0.22581 -0.26860 0.00000 114 3PY 0.34218 0.00000 0.00000 0.00000 0.23363 115 3PZ 0.00000 0.12195 -0.08448 0.07029 0.00000 116 4XX 0.00000 -1.49496 -0.26227 1.03304 0.00000 117 4YY 0.00000 -1.66647 -0.36086 1.15968 0.00000 118 4ZZ 0.00000 -1.53200 -0.29574 0.95851 0.00000 119 4XY -0.02693 0.00000 0.00000 0.00000 0.00021 120 4XZ 0.00000 0.05726 -0.02502 -0.03687 0.00000 121 4YZ 0.12664 0.00000 0.00000 0.00000 0.03984 122 16 C 1S 0.06138 0.10282 0.19687 0.19188 -0.05255 123 2S -1.29845 -0.38893 -0.93609 -0.94413 0.35571 124 2PX -0.11595 -0.00961 -0.01804 -0.00412 -0.03584 125 2PY -0.04049 -0.04679 0.00126 -0.02989 0.01505 126 2PZ 0.05596 0.04420 0.03743 0.06824 -0.01056 127 3S 4.40042 -0.55712 -0.59675 -1.20054 0.40071 128 3PX -1.06955 0.18095 -0.33276 0.17631 -0.88128 129 3PY -0.74792 0.14313 0.08664 -0.04734 0.09581 130 3PZ 1.85519 -0.33148 0.01571 -0.32481 0.24005 131 4XX 0.63889 0.35654 0.73925 0.79086 -0.21774 132 4YY 0.53380 0.31178 0.63279 0.65658 -0.21962 133 4ZZ 0.47118 0.36006 0.75279 0.72639 -0.22699 134 4XY 0.03429 -0.02864 -0.02973 -0.04247 0.07310 135 4XZ -0.06639 0.03180 -0.05193 -0.02828 0.00754 136 4YZ -0.02738 -0.00830 -0.00310 -0.01570 0.02528 137 17 C 1S -0.06138 0.10282 0.19687 0.19188 0.05255 138 2S 1.29845 -0.38893 -0.93609 -0.94413 -0.35571 139 2PX 0.11595 -0.00961 -0.01804 -0.00412 0.03584 140 2PY -0.04049 0.04679 -0.00126 0.02989 0.01505 141 2PZ -0.05596 0.04420 0.03743 0.06824 0.01056 142 3S -4.40042 -0.55712 -0.59675 -1.20054 -0.40071 143 3PX 1.06955 0.18095 -0.33276 0.17630 0.88128 144 3PY -0.74792 -0.14313 -0.08664 0.04734 0.09581 145 3PZ -1.85519 -0.33148 0.01571 -0.32481 -0.24005 146 4XX -0.63889 0.35655 0.73925 0.79086 0.21774 147 4YY -0.53380 0.31179 0.63279 0.65658 0.21962 148 4ZZ -0.47118 0.36006 0.75279 0.72639 0.22699 149 4XY 0.03429 0.02864 0.02973 0.04247 0.07310 150 4XZ 0.06639 0.03180 -0.05193 -0.02828 -0.00754 151 4YZ -0.02738 0.00830 0.00310 0.01570 0.02528 152 18 H 1S 0.00000 0.11256 -0.00361 -0.01272 0.00000 153 2S 0.00000 -0.38447 -0.06167 0.28832 0.00000 154 19 H 1S -0.12491 -0.07433 -0.06416 -0.06650 0.05020 155 2S 0.41121 -0.02384 0.16526 0.10482 -0.05332 156 20 H 1S 0.12491 -0.07433 -0.06416 -0.06650 -0.05020 157 2S -0.41121 -0.02384 0.16526 0.10482 0.05332 158 21 H 1S 0.00000 0.11911 -0.02370 0.04704 0.00000 159 2S 0.00000 -0.44013 -0.11650 0.40190 0.00000 160 22 O 1S -0.39134 -0.01058 0.06818 -0.17801 -0.16016 161 2S -0.70135 -0.14171 0.10780 -0.20843 -0.26565 162 2PX -0.09056 -0.04993 -0.02004 -0.04344 -0.06323 163 2PY -0.16518 0.03309 0.02011 -0.10298 -0.07271 164 2PZ -0.01021 0.03324 0.00711 -0.01118 0.00948 165 3S 5.58330 0.35181 -0.96201 2.51132 2.21082 166 3PX 1.19793 0.04651 -0.15927 0.18848 0.32347 167 3PY 0.82809 0.27299 -0.14835 0.32706 0.28272 168 3PZ -0.24524 0.05489 0.07764 0.04949 -0.08908 169 4XX -1.03190 -0.04291 0.11037 -0.65714 -0.51140 170 4YY -1.24563 0.19646 0.27869 -0.65203 -0.51686 171 4ZZ -1.39491 -0.06629 0.21389 -0.62532 -0.55820 172 4XY 0.17168 -0.13055 -0.07713 0.04901 0.01628 173 4XZ -0.20135 -0.04112 0.06578 0.10163 -0.03028 174 4YZ -0.03007 0.14373 0.03409 -0.03821 0.00982 175 23 O 1S 0.39134 -0.01058 0.06818 -0.17801 0.16016 176 2S 0.70135 -0.14171 0.10780 -0.20843 0.26565 177 2PX 0.09056 -0.04993 -0.02004 -0.04344 0.06323 178 2PY -0.16518 -0.03309 -0.02011 0.10298 -0.07271 179 2PZ 0.01021 0.03324 0.00711 -0.01118 -0.00948 180 3S -5.58330 0.35181 -0.96201 2.51132 -2.21082 181 3PX -1.19793 0.04651 -0.15927 0.18848 -0.32347 182 3PY 0.82809 -0.27299 0.14835 -0.32706 0.28272 183 3PZ 0.24524 0.05489 0.07764 0.04949 0.08908 184 4XX 1.03190 -0.04291 0.11037 -0.65714 0.51140 185 4YY 1.24563 0.19646 0.27869 -0.65203 0.51686 186 4ZZ 1.39491 -0.06629 0.21389 -0.62532 0.55820 187 4XY 0.17168 0.13055 0.07713 -0.04901 0.01628 188 4XZ 0.20135 -0.04112 0.06578 0.10163 0.03028 189 4YZ -0.03007 -0.14373 -0.03409 0.03821 0.00982 186 187 188 189 V V V V Eigenvalues -- 4.56006 4.56467 4.71280 5.03156 1 1 C 1S -0.31976 0.07145 -0.18357 -0.45664 2 2S 1.60601 -0.08364 0.63284 0.49567 3 2PX 0.02312 -0.03615 0.04940 -0.02743 4 2PY 0.07918 -0.05671 0.10121 0.25414 5 2PZ -0.00503 0.02998 0.04694 -0.09245 6 3S 2.50373 -1.13608 1.44936 8.04293 7 3PX -0.20437 0.00945 0.35641 -0.59858 8 3PY -0.24916 0.71089 -0.50431 -3.16811 9 3PZ 0.10284 0.10870 0.10233 0.15977 10 4XX -1.24632 0.25400 -0.62227 -1.23359 11 4YY -1.20333 0.21388 -0.60740 -1.27221 12 4ZZ -1.25754 0.10155 -0.66865 -1.29036 13 4XY -0.00076 -0.06001 0.01914 0.00575 14 4XZ -0.02806 -0.07698 0.08336 -0.03194 15 4YZ -0.01231 0.04898 0.05786 -0.01143 16 2 H 1S 0.03254 -0.05685 0.05094 0.06660 17 2S -0.30998 -0.13680 -0.02431 0.30501 18 3 C 1S 0.01664 -0.24763 0.02497 0.04514 19 2S -0.17306 0.91953 -0.18116 -0.09934 20 2PX -0.03171 0.09963 0.00771 0.04068 21 2PY 0.02287 0.16012 -0.01093 0.00887 22 2PZ 0.01377 -0.04674 0.01778 -0.04529 23 3S -0.40098 3.62285 -0.74293 -3.82078 24 3PX 0.11559 -1.13695 0.31461 1.68272 25 3PY -0.04973 -1.25647 -0.03818 1.09241 26 3PZ -0.06777 0.58207 -0.14158 -0.83577 27 4XX 0.16048 -0.83973 0.10376 0.18069 28 4YY 0.07191 -1.05412 0.16325 0.12580 29 4ZZ 0.10127 -0.82116 0.12762 0.12399 30 4XY -0.08632 0.05299 -0.07143 -0.06434 31 4XZ -0.02975 -0.00107 -0.06695 0.00045 32 4YZ 0.04847 -0.04042 0.00448 0.04397 33 4 H 1S 0.03136 0.12717 0.00182 -0.05442 34 2S 0.00485 0.23783 -0.01026 -0.45104 35 5 C 1S 0.01664 0.24763 -0.02497 -0.04514 36 2S -0.17306 -0.91953 0.18116 0.09934 37 2PX -0.03171 -0.09963 -0.00771 -0.04068 38 2PY -0.02287 0.16012 -0.01093 0.00887 39 2PZ 0.01377 0.04674 -0.01778 0.04529 40 3S -0.40098 -3.62285 0.74293 3.82078 41 3PX 0.11559 1.13695 -0.31461 -1.68272 42 3PY 0.04972 -1.25647 -0.03818 1.09241 43 3PZ -0.06777 -0.58207 0.14158 0.83577 44 4XX 0.16048 0.83973 -0.10376 -0.18069 45 4YY 0.07191 1.05412 -0.16325 -0.12580 46 4ZZ 0.10127 0.82116 -0.12762 -0.12399 47 4XY 0.08632 0.05299 -0.07143 -0.06434 48 4XZ -0.02975 0.00107 0.06695 -0.00045 49 4YZ -0.04847 -0.04042 0.00448 0.04397 50 6 H 1S 0.03136 -0.12717 -0.00182 0.05442 51 2S 0.00485 -0.23783 0.01026 0.45104 52 7 C 1S -0.31976 -0.07145 0.18357 0.45664 53 2S 1.60601 0.08363 -0.63284 -0.49567 54 2PX 0.02312 0.03615 -0.04940 0.02743 55 2PY -0.07918 -0.05671 0.10121 0.25414 56 2PZ -0.00503 -0.02998 -0.04694 0.09245 57 3S 2.50373 1.13608 -1.44936 -8.04293 58 3PX -0.20437 -0.00945 -0.35641 0.59858 59 3PY 0.24916 0.71089 -0.50431 -3.16811 60 3PZ 0.10284 -0.10870 -0.10233 -0.15977 61 4XX -1.24633 -0.25400 0.62227 1.23359 62 4YY -1.20334 -0.21388 0.60740 1.27221 63 4ZZ -1.25754 -0.10155 0.66865 1.29036 64 4XY 0.00076 -0.06001 0.01914 0.00575 65 4XZ -0.02806 0.07698 -0.08336 0.03194 66 4YZ 0.01231 0.04898 0.05786 -0.01143 67 8 H 1S 0.03254 0.05685 -0.05094 -0.06660 68 2S -0.30998 0.13680 0.02431 -0.30501 69 9 C 1S 0.09482 0.27823 0.21441 0.00926 70 2S -0.49036 -1.22417 -0.70681 -0.02227 71 2PX 0.00564 0.02938 -0.02182 0.00135 72 2PY 0.00497 -0.04519 -0.01091 0.00964 73 2PZ -0.01524 -0.09546 -0.04813 0.17348 74 3S -1.00942 -2.09251 -2.88241 -2.56610 75 3PX -0.02480 -0.32736 0.29436 -0.20010 76 3PY -0.12147 0.35826 0.56359 0.10675 77 3PZ 0.21757 0.10500 0.47718 0.87028 78 4XX 0.35587 0.96984 0.64851 -0.00597 79 4YY 0.31109 1.12402 0.80477 0.01197 80 4ZZ 0.45927 0.96990 0.74317 0.05063 81 4XY 0.01740 0.01788 -0.02388 0.03529 82 4XZ 0.00221 0.01908 -0.03832 0.02024 83 4YZ -0.07639 -0.02880 -0.09401 -0.05895 84 10 H 1S -0.00208 0.03779 0.04799 0.09852 85 2S 0.14636 0.35090 0.05812 0.16629 86 11 H 1S 0.01486 -0.03344 0.08521 0.11630 87 2S 0.09065 0.14164 0.33181 -0.02713 88 12 C 1S 0.09482 -0.27823 -0.21441 -0.00926 89 2S -0.49036 1.22417 0.70681 0.02227 90 2PX 0.00564 -0.02938 0.02182 -0.00135 91 2PY -0.00497 -0.04519 -0.01091 0.00964 92 2PZ -0.01524 0.09546 0.04813 -0.17348 93 3S -1.00942 2.09251 2.88241 2.56610 94 3PX -0.02480 0.32736 -0.29436 0.20010 95 3PY 0.12147 0.35826 0.56359 0.10675 96 3PZ 0.21757 -0.10500 -0.47718 -0.87028 97 4XX 0.35587 -0.96984 -0.64851 0.00597 98 4YY 0.31108 -1.12402 -0.80477 -0.01197 99 4ZZ 0.45927 -0.96990 -0.74317 -0.05063 100 4XY -0.01740 0.01788 -0.02388 0.03529 101 4XZ 0.00221 -0.01908 0.03832 -0.02024 102 4YZ 0.07639 -0.02880 -0.09401 -0.05895 103 13 H 1S -0.00208 -0.03779 -0.04799 -0.09852 104 2S 0.14636 -0.35090 -0.05812 -0.16629 105 14 H 1S 0.01486 0.03344 -0.08521 -0.11630 106 2S 0.09065 -0.14164 -0.33181 0.02713 107 15 C 1S -0.05104 0.00000 0.00000 0.00000 108 2S 0.01985 0.00000 0.00000 0.00000 109 2PX -0.04231 0.00000 0.00000 0.00000 110 2PY 0.00000 -0.02797 0.03164 -0.08520 111 2PZ -0.01110 0.00000 0.00000 0.00000 112 3S 0.67655 0.00000 0.00000 0.00000 113 3PX 0.36802 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.12989 0.14684 -0.02513 115 3PZ 0.04880 0.00000 0.00000 0.00000 116 4XX -0.10452 0.00000 0.00000 0.00000 117 4YY -0.16026 0.00000 0.00000 0.00000 118 4ZZ -0.14178 0.00000 0.00000 0.00000 119 4XY 0.00000 -0.01915 -0.00274 -0.01366 120 4XZ -0.03915 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00372 0.03365 -0.04045 122 16 C 1S 0.16927 0.11934 -0.31675 0.26632 123 2S -0.76575 -0.62082 0.94287 -0.20092 124 2PX -0.01068 0.02973 -0.05281 -0.02740 125 2PY -0.01274 -0.01240 0.02740 0.01514 126 2PZ 0.05776 0.00051 -0.12426 0.03318 127 3S -1.31573 -0.42186 3.76520 -7.52817 128 3PX -0.14716 -0.26934 -0.36014 -0.23682 129 3PY -0.03611 0.09853 -0.84264 1.36714 130 3PZ -0.25816 0.58348 0.97511 -2.23207 131 4XX 0.70710 0.46677 -1.01428 0.65921 132 4YY 0.54021 0.50263 -1.11352 0.74135 133 4ZZ 0.67068 0.46403 -1.01780 0.69374 134 4XY 0.05718 0.00444 0.03926 0.05687 135 4XZ 0.05413 -0.02146 0.04372 0.07892 136 4YZ 0.04043 -0.01305 -0.02646 0.08462 137 17 C 1S 0.16926 -0.11934 0.31675 -0.26632 138 2S -0.76575 0.62083 -0.94287 0.20092 139 2PX -0.01068 -0.02973 0.05281 0.02740 140 2PY 0.01274 -0.01240 0.02740 0.01514 141 2PZ 0.05776 -0.00051 0.12426 -0.03318 142 3S -1.31573 0.42186 -3.76520 7.52817 143 3PX -0.14716 0.26935 0.36014 0.23682 144 3PY 0.03611 0.09853 -0.84264 1.36714 145 3PZ -0.25816 -0.58348 -0.97511 2.23207 146 4XX 0.70710 -0.46677 1.01428 -0.65921 147 4YY 0.54021 -0.50263 1.11352 -0.74135 148 4ZZ 0.67068 -0.46403 1.01780 -0.69374 149 4XY -0.05718 0.00444 0.03926 0.05687 150 4XZ 0.05413 0.02146 -0.04372 -0.07892 151 4YZ -0.04043 -0.01305 -0.02646 0.08462 152 18 H 1S 0.01203 0.00000 0.00000 0.00000 153 2S 0.06788 0.00000 0.00000 0.00000 154 19 H 1S -0.04203 0.05053 0.02660 0.08717 155 2S 0.15008 0.29927 -0.03140 -0.15674 156 20 H 1S -0.04203 -0.05053 -0.02660 -0.08717 157 2S 0.15008 -0.29927 0.03140 0.15674 158 21 H 1S -0.05113 0.00000 0.00000 0.00000 159 2S -0.16551 0.00000 0.00000 0.00000 160 22 O 1S 0.00993 0.01765 -0.11179 0.11637 161 2S 0.03490 -0.01707 -0.21984 0.33672 162 2PX -0.00864 0.01807 -0.05724 0.02485 163 2PY -0.00474 0.02679 -0.04310 0.03847 164 2PZ 0.01911 0.00625 0.01038 0.00943 165 3S -0.10923 -0.03298 2.01950 -2.62256 166 3PX 0.00064 0.15254 0.37954 -0.75503 167 3PY -0.04522 -0.05403 0.23193 -0.37389 168 3PZ -0.06097 -0.06816 -0.00662 0.04822 169 4XX -0.03727 0.13231 -0.40114 0.30653 170 4YY 0.07862 0.05902 -0.37234 0.35688 171 4ZZ 0.00988 0.05196 -0.38189 0.40040 172 4XY -0.03554 0.03796 -0.03563 -0.03443 173 4XZ 0.02528 -0.02942 0.08415 -0.01424 174 4YZ 0.03042 -0.02753 0.02340 -0.03670 175 23 O 1S 0.00993 -0.01765 0.11179 -0.11637 176 2S 0.03490 0.01707 0.21984 -0.33672 177 2PX -0.00864 -0.01807 0.05724 -0.02485 178 2PY 0.00474 0.02679 -0.04310 0.03847 179 2PZ 0.01911 -0.00625 -0.01038 -0.00943 180 3S -0.10923 0.03298 -2.01950 2.62256 181 3PX 0.00064 -0.15255 -0.37954 0.75503 182 3PY 0.04522 -0.05403 0.23193 -0.37389 183 3PZ -0.06097 0.06816 0.00662 -0.04822 184 4XX -0.03727 -0.13231 0.40114 -0.30653 185 4YY 0.07862 -0.05902 0.37234 -0.35688 186 4ZZ 0.00988 -0.05196 0.38189 -0.40040 187 4XY 0.03554 0.03796 -0.03563 -0.03443 188 4XZ 0.02528 0.02942 -0.08415 0.01424 189 4YZ -0.03042 -0.02753 0.02340 -0.03670 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 0.15939 0.00329 0.00384 8 3PY 0.02008 -0.00340 0.01136 0.15884 0.02148 9 3PZ 0.00294 -0.00336 0.01464 -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 H 1S -0.05609 0.10545 0.00615 0.27037 -0.00559 17 2S -0.01378 0.02461 0.01039 0.24018 -0.01040 18 3 C 1S 0.01211 -0.02016 -0.05711 0.02779 0.02907 19 2S -0.02356 0.03691 0.11885 -0.05337 -0.06311 20 2PX 0.05006 -0.09925 -0.19580 0.09790 0.12585 21 2PY -0.02634 0.05850 0.12580 -0.05293 -0.06416 22 2PZ -0.02634 0.05308 0.12681 -0.05239 -0.01451 23 3S 0.02207 0.00063 0.11299 -0.09555 -0.02446 24 3PX -0.00300 -0.01847 -0.07618 0.03890 0.02956 25 3PY -0.00578 0.00514 0.07674 0.00697 -0.04433 26 3PZ 0.00119 0.01022 0.04431 -0.02135 -0.00187 27 4XX -0.00322 0.00608 -0.00295 -0.00678 -0.00629 28 4YY 0.00122 -0.00296 -0.00350 0.01117 0.00190 29 4ZZ 0.00009 -0.00022 -0.00026 -0.00015 0.00805 30 4XY 0.00386 -0.00691 -0.00739 -0.00305 0.00643 31 4XZ 0.00267 -0.00543 -0.00547 0.00522 -0.00392 32 4YZ -0.00200 0.00371 0.00626 0.00158 0.00181 33 4 H 1S 0.01153 -0.02361 -0.04767 -0.00025 0.02426 34 2S 0.01520 -0.02314 -0.08514 -0.00752 0.04789 35 5 C 1S -0.00328 0.00884 0.00935 -0.01232 -0.00516 36 2S 0.00743 -0.01853 -0.02750 0.02714 0.01529 37 2PX -0.00506 0.01248 0.00600 -0.00748 -0.02607 38 2PY 0.01005 -0.03047 -0.03378 0.03467 0.01584 39 2PZ 0.00229 -0.00782 -0.02076 0.00319 -0.02925 40 3S -0.00340 -0.02546 0.01041 0.09581 -0.01375 41 3PX 0.00480 0.00531 -0.02062 -0.00862 -0.00415 42 3PY 0.00154 -0.01621 0.00043 0.04641 -0.01241 43 3PZ -0.00267 -0.00364 -0.00742 0.00385 -0.04001 44 4XX -0.00006 0.00010 0.00061 -0.00021 -0.00022 45 4YY -0.00069 0.00138 0.00279 -0.00288 -0.00157 46 4ZZ -0.00006 0.00017 -0.00037 -0.00006 0.00001 47 4XY 0.00166 -0.00338 -0.00805 0.00495 0.00525 48 4XZ 0.00000 0.00022 -0.00067 0.00000 0.00070 49 4YZ -0.00090 0.00191 0.00510 -0.00269 -0.00069 50 6 H 1S -0.00742 0.01688 0.03258 -0.01824 -0.01784 51 2S -0.01145 0.02095 0.06226 -0.03192 -0.03801 52 7 C 1S -0.00528 0.00597 0.00157 -0.00885 0.00014 53 2S 0.00597 -0.02370 -0.00020 0.02927 -0.00562 54 2PX 0.00157 -0.00020 -0.04579 0.00215 0.00330 55 2PY 0.00885 -0.02927 -0.00215 0.02687 -0.00119 56 2PZ 0.00014 -0.00562 0.00330 0.00119 -0.04949 57 3S 0.03117 -0.01934 -0.02339 0.01288 0.02432 58 3PX 0.00012 -0.00012 -0.03203 0.00062 -0.00516 59 3PY 0.01189 -0.00134 -0.01694 -0.02342 0.01888 60 3PZ 0.00150 -0.00493 0.00700 0.00277 -0.02895 61 4XX -0.00025 -0.00065 -0.00009 0.00168 -0.00019 62 4YY -0.00120 0.00102 0.00013 -0.00181 -0.00021 63 4ZZ -0.00049 -0.00057 0.00052 0.00151 0.00001 64 4XY 0.00018 -0.00033 -0.00202 0.00014 0.00011 65 4XZ -0.00010 0.00010 0.00058 -0.00016 -0.00100 66 4YZ -0.00016 0.00014 0.00034 -0.00004 -0.00171 67 8 H 1S -0.00260 0.00916 -0.00055 -0.00785 0.00095 68 2S -0.00319 0.01547 -0.00351 -0.02259 0.00717 69 9 C 1S 0.01012 -0.01684 0.00444 0.02244 -0.05650 70 2S -0.01894 0.02796 -0.00997 -0.04261 0.11405 71 2PX -0.00257 0.00646 0.00828 -0.00576 0.01932 72 2PY -0.01807 0.03919 -0.00902 -0.02612 0.10246 73 2PZ 0.05795 -0.12443 0.02037 0.10189 -0.28238 74 3S 0.01394 0.00921 -0.01707 -0.07638 0.13171 75 3PX 0.00003 0.00120 0.00663 -0.00188 0.01082 76 3PY -0.00620 0.01202 -0.01039 0.00042 0.04926 77 3PZ 0.00650 -0.03462 -0.00019 0.04348 -0.14951 78 4XX 0.00211 -0.00482 0.00185 0.00119 -0.00734 79 4YY 0.00099 -0.00257 0.00041 0.00939 -0.00378 80 4ZZ -0.00507 0.00991 -0.00191 -0.00725 0.00546 81 4XY -0.00024 0.00038 0.00143 0.00041 0.00075 82 4XZ 0.00058 -0.00112 -0.01081 0.00071 -0.00133 83 4YZ 0.00352 -0.00668 0.00074 -0.00495 -0.00862 84 10 H 1S 0.00784 -0.02083 -0.01371 0.00095 -0.03021 85 2S 0.01103 -0.02469 -0.03168 0.00315 -0.05949 86 11 H 1S 0.00688 -0.01983 0.01691 0.00046 -0.02874 87 2S 0.01274 -0.02778 0.05548 0.00578 -0.05085 88 12 C 1S -0.00213 0.00469 -0.00148 -0.00942 0.00506 89 2S 0.00465 -0.01036 0.00354 0.01852 -0.01621 90 2PX -0.00006 -0.00039 -0.00076 0.00050 0.00011 91 2PY 0.00872 -0.02521 0.00269 0.03599 -0.03447 92 2PZ -0.00357 0.01853 -0.00311 -0.00997 0.02011 93 3S -0.00316 -0.01531 0.01059 0.07190 -0.01790 94 3PX -0.00014 -0.00095 -0.00808 0.00132 -0.00099 95 3PY 0.00489 -0.01712 0.00121 0.04884 -0.02825 96 3PZ 0.00048 0.01076 -0.00098 -0.00727 0.01770 97 4XX -0.00040 0.00114 -0.00029 -0.00053 0.00062 98 4YY -0.00056 0.00070 -0.00016 -0.00142 0.00163 99 4ZZ 0.00004 -0.00092 0.00019 0.00081 -0.00149 100 4XY -0.00003 0.00011 0.00004 -0.00029 0.00046 101 4XZ -0.00009 0.00024 0.00073 -0.00012 0.00051 102 4YZ 0.00133 -0.00308 0.00070 0.00425 -0.00859 103 13 H 1S -0.00287 0.01063 0.00148 -0.00839 0.01857 104 2S -0.00446 0.01308 0.00369 -0.01817 0.02417 105 14 H 1S -0.00239 0.00977 -0.00445 -0.00824 0.01572 106 2S -0.00391 0.01187 -0.01815 -0.01598 0.02059 107 15 C 1S 0.00100 -0.00200 0.00442 0.00068 0.00209 108 2S -0.00221 0.00672 -0.01220 -0.00320 -0.00577 109 2PX -0.00277 0.00753 -0.01169 -0.00241 -0.00720 110 2PY -0.00136 0.00428 -0.01315 0.00408 0.00095 111 2PZ 0.00172 -0.00539 0.01087 0.00327 0.00648 112 3S -0.00413 0.00690 -0.02200 -0.00687 -0.00336 113 3PX -0.00130 0.00119 -0.00258 -0.00046 -0.00263 114 3PY -0.00029 0.00057 -0.00767 -0.00040 0.00305 115 3PZ 0.00345 -0.00713 0.01860 0.00516 0.01014 116 4XX 0.00092 -0.00128 0.00319 0.00066 0.00112 117 4YY 0.00025 -0.00027 -0.00019 0.00018 0.00031 118 4ZZ -0.00081 0.00119 -0.00249 -0.00090 -0.00086 119 4XY 0.00057 -0.00104 0.00284 0.00085 0.00067 120 4XZ 0.00011 -0.00015 -0.00023 -0.00037 0.00016 121 4YZ 0.00081 -0.00133 0.00278 0.00045 0.00110 122 16 C 1S 0.01024 -0.02009 0.05362 0.02237 0.02904 123 2S -0.02111 0.03068 -0.11408 -0.04276 -0.06655 124 2PX -0.04498 0.08939 -0.18312 -0.08836 -0.12836 125 2PY -0.02026 0.04303 -0.10346 -0.02777 -0.05760 126 2PZ -0.03710 0.07391 -0.15681 -0.05676 -0.08310 127 3S 0.01901 0.01533 -0.11847 -0.07242 -0.02482 128 3PX 0.00046 0.00969 -0.05463 -0.03284 -0.06168 129 3PY -0.00603 0.00739 -0.04708 0.00814 -0.03754 130 3PZ -0.00139 0.02341 -0.06787 -0.02491 -0.01505 131 4XX -0.00364 0.00639 0.00358 -0.00503 -0.00845 132 4YY 0.00106 -0.00310 0.00380 0.01019 0.00227 133 4ZZ 0.00054 -0.00136 0.00075 -0.00087 0.01064 134 4XY -0.00298 0.00535 -0.00620 0.00490 -0.00476 135 4XZ -0.00473 0.00874 -0.01161 -0.00543 -0.00046 136 4YZ -0.00183 0.00328 -0.00347 0.00328 -0.00086 137 17 C 1S -0.00238 0.00631 -0.00740 -0.01000 -0.00175 138 2S 0.00640 -0.01146 0.02171 0.01952 0.01103 139 2PX 0.00199 -0.00994 0.00635 0.00660 0.00418 140 2PY 0.01027 -0.02746 0.03211 0.03839 0.02273 141 2PZ 0.00353 -0.01014 0.01751 0.00662 0.00638 142 3S -0.00412 -0.02630 0.02820 0.08007 -0.03245 143 3PX 0.00008 -0.00475 0.00217 0.00338 0.00959 144 3PY 0.00453 -0.01911 0.02202 0.04771 0.00644 145 3PZ -0.00269 -0.00686 0.00805 0.00448 -0.01932 146 4XX -0.00029 0.00023 -0.00063 -0.00026 0.00036 147 4YY -0.00040 0.00039 -0.00089 -0.00089 -0.00093 148 4ZZ -0.00016 0.00041 0.00006 -0.00015 -0.00068 149 4XY -0.00091 0.00179 -0.00519 -0.00369 -0.00338 150 4XZ 0.00020 -0.00108 0.00088 0.00075 -0.00019 151 4YZ -0.00101 0.00190 -0.00521 -0.00246 -0.00303 152 18 H 1S 0.00320 -0.00506 0.01154 0.00225 0.00446 153 2S 0.00611 -0.01072 0.02669 0.00646 0.00899 154 19 H 1S 0.01135 -0.02359 0.02778 0.00189 0.03539 155 2S 0.01649 -0.02755 0.05157 0.00205 0.07632 156 20 H 1S -0.00372 0.01040 -0.01865 -0.00922 -0.01492 157 2S -0.00583 0.01237 -0.02702 -0.01838 -0.02504 158 21 H 1S -0.00264 0.00342 -0.00733 -0.00241 -0.00378 159 2S -0.00628 0.00861 -0.01903 -0.00557 -0.01303 160 22 O 1S -0.00022 -0.00072 0.00075 0.00064 -0.00149 161 2S -0.00067 0.00267 -0.00543 -0.00318 -0.00102 162 2PX -0.00124 0.00965 -0.01137 -0.00835 -0.00301 163 2PY -0.00127 0.00629 -0.00720 -0.00980 -0.00510 164 2PZ 0.00288 -0.00309 0.00683 0.00819 0.00370 165 3S 0.00554 -0.00206 0.00432 -0.00248 0.02785 166 3PX 0.00002 0.00787 -0.01029 -0.00859 0.00453 167 3PY -0.00023 0.00471 -0.00198 -0.00993 -0.00077 168 3PZ 0.00202 -0.00094 0.00362 0.00675 0.00219 169 4XX 0.00006 -0.00003 0.00011 -0.00047 -0.00057 170 4YY -0.00039 0.00048 -0.00091 -0.00040 -0.00150 171 4ZZ -0.00063 0.00064 -0.00220 -0.00101 -0.00190 172 4XY 0.00037 -0.00034 0.00084 0.00087 0.00090 173 4XZ 0.00008 -0.00016 0.00018 0.00024 0.00024 174 4YZ -0.00009 0.00037 -0.00078 -0.00053 -0.00052 175 23 O 1S -0.00203 0.00616 -0.01185 0.00080 0.00126 176 2S 0.00429 -0.01161 0.02483 -0.00259 -0.00003 177 2PX 0.01888 -0.03388 0.07593 0.01342 0.01500 178 2PY 0.00487 -0.01135 0.01303 -0.00477 0.01074 179 2PZ 0.01754 -0.02288 0.04765 0.01895 0.02326 180 3S 0.00656 -0.02607 0.06857 -0.00153 -0.02385 181 3PX 0.01342 -0.02770 0.06533 0.00956 0.00435 182 3PY 0.00391 -0.00751 0.00801 -0.00476 0.01457 183 3PZ 0.01572 -0.02260 0.04741 0.02044 0.02715 184 4XX -0.00087 0.00152 -0.00648 -0.00171 -0.00164 185 4YY -0.00059 0.00149 -0.00095 0.00124 0.00029 186 4ZZ 0.00030 0.00004 0.00123 0.00017 0.00328 187 4XY -0.00077 0.00184 -0.00410 -0.00094 -0.00072 188 4XZ -0.00011 0.00076 -0.00110 -0.00026 -0.00010 189 4YZ -0.00038 0.00040 -0.00050 0.00042 0.00005 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 0.00040 -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 H 1S 0.10705 0.00530 0.09927 -0.00378 -0.00892 17 2S 0.03219 0.00444 0.08312 -0.00321 -0.00724 18 3 C 1S -0.00686 -0.01230 0.01154 0.00604 -0.00364 19 2S 0.02054 0.03084 -0.02425 -0.01640 0.00663 20 2PX -0.11489 -0.07737 0.04438 0.04533 0.00335 21 2PY 0.03209 0.06443 -0.00918 -0.03223 0.00614 22 2PZ 0.06011 0.05434 -0.02359 -0.01016 0.00717 23 3S -0.05100 0.02620 -0.01732 0.00720 0.00750 24 3PX -0.00728 -0.02691 0.00861 0.00471 0.00228 25 3PY -0.00340 0.03342 0.00277 -0.01835 0.00270 26 3PZ 0.00617 0.01916 -0.00598 -0.00293 0.00575 27 4XX 0.00624 -0.00074 -0.00276 -0.00319 0.00029 28 4YY -0.00265 -0.00166 0.00413 0.00098 -0.00030 29 4ZZ -0.00102 0.00085 0.00082 0.00313 -0.00028 30 4XY -0.00935 -0.00372 -0.00062 0.00337 0.00008 31 4XZ -0.00367 -0.00209 0.00151 -0.00186 -0.00013 32 4YZ 0.00351 0.00301 0.00103 0.00132 -0.00056 33 4 H 1S -0.04966 -0.02254 0.00605 0.01017 0.00463 34 2S -0.04539 -0.03500 0.00409 0.01862 0.00244 35 5 C 1S 0.00350 0.00733 -0.00281 -0.00442 0.00054 36 2S -0.01297 -0.01678 0.00901 0.00999 -0.00120 37 2PX 0.04541 0.01629 -0.00697 -0.02697 0.00488 38 2PY -0.02082 -0.03583 -0.00127 0.01667 -0.00160 39 2PZ -0.00425 -0.01672 -0.00747 -0.01880 0.00796 40 3S -0.02000 0.00417 0.03608 -0.00107 -0.00189 41 3PX 0.01882 -0.00575 -0.00707 -0.00997 0.00280 42 3PY -0.00445 -0.00586 0.00692 -0.00466 -0.00083 43 3PZ 0.00598 -0.00485 -0.00502 -0.02352 0.00623 44 4XX 0.00019 0.00139 -0.00028 -0.00041 0.00001 45 4YY 0.00085 0.00052 -0.00067 -0.00027 0.00021 46 4ZZ 0.00012 -0.00002 -0.00001 -0.00050 -0.00002 47 4XY -0.00554 -0.00390 0.00265 0.00240 0.00010 48 4XZ -0.00041 -0.00048 0.00044 0.00070 0.00001 49 4YZ 0.00288 0.00265 -0.00133 -0.00079 0.00034 50 6 H 1S 0.03415 0.02743 -0.00583 -0.01561 0.00071 51 2S 0.04065 0.03878 -0.01541 -0.02428 0.00142 52 7 C 1S 0.03117 0.00012 -0.01189 0.00150 -0.00025 53 2S -0.01934 -0.00012 0.00134 -0.00493 -0.00065 54 2PX -0.02339 -0.03203 0.01694 0.00700 -0.00009 55 2PY -0.01288 -0.00062 -0.02342 -0.00277 -0.00168 56 2PZ 0.02432 -0.00516 -0.01888 -0.02895 -0.00019 57 3S -0.01562 -0.00974 -0.01100 0.00487 -0.00139 58 3PX -0.00974 -0.01998 0.00698 -0.00090 0.00051 59 3PY 0.01100 -0.00698 -0.02661 0.00653 -0.00104 60 3PZ 0.00487 -0.00090 -0.00653 -0.01160 -0.00044 61 4XX -0.00139 0.00051 0.00104 -0.00044 0.00030 62 4YY 0.00013 -0.00013 0.00047 0.00022 -0.00003 63 4ZZ -0.00035 -0.00012 0.00061 0.00022 -0.00018 64 4XY -0.00063 -0.00198 0.00036 0.00003 0.00005 65 4XZ 0.00131 -0.00002 -0.00063 -0.00098 0.00021 66 4YZ 0.00103 0.00014 -0.00024 -0.00191 0.00006 67 8 H 1S -0.00022 -0.00107 0.01398 0.00188 0.00036 68 2S 0.01088 -0.00228 0.00501 0.00617 -0.00030 69 9 C 1S -0.00154 0.00097 0.00992 -0.01140 0.00217 70 2S 0.00836 -0.00150 -0.01701 0.03224 -0.00521 71 2PX -0.00511 0.01574 0.00183 0.01408 -0.00163 72 2PY 0.02468 -0.00436 -0.01202 0.05589 -0.00080 73 2PZ -0.10026 0.00525 0.02272 -0.12381 0.00813 74 3S -0.02290 -0.00299 -0.01732 0.03950 -0.00479 75 3PX -0.00493 0.00781 0.00117 0.00768 -0.00076 76 3PY 0.01337 -0.00459 -0.00613 0.02472 -0.00152 77 3PZ 0.00042 -0.00194 -0.00293 -0.06953 0.00315 78 4XX -0.00480 0.00057 -0.00004 -0.00297 0.00042 79 4YY -0.00180 0.00012 0.00368 -0.00170 -0.00022 80 4ZZ 0.00954 -0.00058 -0.00264 0.00262 -0.00009 81 4XY -0.00007 0.00156 0.00030 0.00069 -0.00008 82 4XZ -0.00113 -0.00377 0.00019 -0.00062 -0.00008 83 4YZ -0.00490 0.00008 -0.00346 -0.00433 0.00036 84 10 H 1S -0.02661 0.00099 -0.00530 -0.01489 0.00032 85 2S -0.02601 -0.00694 -0.00404 -0.02413 0.00230 86 11 H 1S -0.01809 -0.00084 -0.00728 -0.01906 0.00173 87 2S -0.03700 0.01362 0.00096 -0.01976 0.00364 88 12 C 1S 0.00531 -0.00032 -0.00550 0.00372 0.00062 89 2S -0.00622 -0.00056 0.00892 -0.00950 -0.00137 90 2PX 0.00389 -0.01604 -0.00072 -0.00429 -0.00078 91 2PY -0.02350 0.00447 0.01229 -0.03368 -0.00214 92 2PZ -0.01351 0.00113 0.02858 0.02332 0.00283 93 3S -0.01041 0.00190 0.02970 -0.01136 -0.00294 94 3PX 0.00356 -0.01089 -0.00078 -0.00297 -0.00017 95 3PY -0.01283 0.00239 0.01602 -0.02068 -0.00097 96 3PZ -0.00764 0.00082 0.01102 0.01620 0.00097 97 4XX 0.00001 -0.00001 0.00105 0.00138 0.00022 98 4YY 0.00026 0.00008 -0.00025 -0.00021 -0.00021 99 4ZZ 0.00021 0.00000 -0.00109 -0.00064 0.00004 100 4XY -0.00037 0.00093 0.00000 0.00051 0.00001 101 4XZ 0.00059 0.00016 -0.00013 0.00005 -0.00010 102 4YZ -0.00178 0.00015 0.00073 -0.00419 0.00013 103 13 H 1S 0.00359 -0.00743 0.00738 0.01370 0.00034 104 2S 0.00869 -0.00381 0.00013 0.01439 0.00089 105 14 H 1S -0.00128 0.00594 0.00743 0.01668 0.00118 106 2S 0.00481 -0.00041 0.00201 0.01736 0.00161 107 15 C 1S -0.00482 0.00089 0.00019 0.00156 0.00009 108 2S 0.00646 -0.00154 0.00287 -0.00785 0.00002 109 2PX 0.02041 0.00007 -0.00082 -0.01693 -0.00104 110 2PY -0.00054 0.00358 0.01085 -0.00211 -0.00139 111 2PZ 0.00954 0.00744 -0.01141 0.00710 -0.00035 112 3S 0.00706 -0.00630 0.00113 -0.00685 -0.00026 113 3PX -0.00081 0.00034 0.00385 -0.00562 -0.00032 114 3PY -0.01395 -0.00282 0.00624 0.00198 -0.00076 115 3PZ -0.02263 0.00888 0.00782 0.01124 0.00016 116 4XX -0.00781 0.00181 0.00356 0.00160 0.00042 117 4YY -0.00235 -0.00084 0.00081 0.00132 -0.00025 118 4ZZ 0.01021 -0.00073 -0.00482 -0.00256 -0.00013 119 4XY -0.00314 0.00208 0.00166 0.00090 0.00020 120 4XZ -0.00191 -0.00041 0.00026 0.00117 0.00001 121 4YZ -0.00756 0.00060 0.00198 0.00177 0.00019 122 16 C 1S 0.00639 0.00509 0.00310 0.00884 -0.00317 123 2S 0.01245 -0.02568 -0.01528 -0.02323 0.00578 124 2PX 0.09416 -0.08169 -0.04108 -0.05837 -0.00090 125 2PY 0.03998 -0.05125 -0.00883 -0.04554 0.00450 126 2PZ 0.11468 -0.06656 -0.03991 -0.04220 0.00537 127 3S -0.02575 -0.01992 -0.00961 -0.00274 0.00594 128 3PX -0.01108 -0.02162 -0.00474 -0.02076 0.00149 129 3PY 0.01134 -0.02588 -0.00222 -0.02535 0.00190 130 3PZ 0.02301 -0.02624 -0.00795 -0.00800 0.00224 131 4XX 0.01624 0.00095 -0.00595 -0.00585 0.00029 132 4YY -0.00383 0.00108 0.00386 0.00211 -0.00043 133 4ZZ -0.00984 0.00051 0.00375 0.00530 -0.00010 134 4XY 0.00495 -0.00192 0.00288 -0.00308 -0.00026 135 4XZ 0.01340 -0.00509 -0.00449 -0.00153 -0.00048 136 4YZ 0.00372 -0.00266 0.00127 0.00011 0.00000 137 17 C 1S 0.00231 -0.00347 -0.00225 -0.00298 -0.00021 138 2S -0.01533 0.01150 0.00949 0.00837 0.00012 139 2PX 0.00754 0.01144 -0.01434 0.00808 -0.00008 140 2PY -0.04314 0.02548 0.01141 0.03356 -0.00321 141 2PZ -0.01993 0.02759 -0.00951 0.00084 -0.00018 142 3S -0.01390 0.00703 0.02114 -0.00869 0.00126 143 3PX -0.00920 0.00133 0.00218 0.00906 -0.00056 144 3PY -0.02659 0.00967 0.01495 0.01358 -0.00268 145 3PZ -0.00878 0.01256 -0.00272 -0.00975 0.00127 146 4XX -0.00081 -0.00061 -0.00042 -0.00082 -0.00011 147 4YY 0.00016 0.00088 -0.00021 0.00074 0.00014 148 4ZZ 0.00103 -0.00112 0.00050 -0.00085 0.00007 149 4XY 0.00207 -0.00235 -0.00197 -0.00145 -0.00002 150 4XZ 0.00209 0.00072 -0.00216 -0.00011 0.00002 151 4YZ 0.00391 -0.00295 -0.00154 -0.00177 0.00020 152 18 H 1S -0.03261 0.00389 0.01344 0.01039 0.00146 153 2S -0.05536 0.00999 0.02343 0.01635 0.00177 154 19 H 1S -0.07305 0.02040 0.02073 0.01842 0.00004 155 2S -0.08660 0.02620 0.02718 0.03750 -0.00147 156 20 H 1S 0.02114 -0.02172 0.00347 -0.01052 0.00128 157 2S 0.02086 -0.02243 -0.00042 -0.01569 0.00122 158 21 H 1S 0.03671 0.00040 -0.01850 -0.00783 -0.00056 159 2S 0.07220 -0.00580 -0.03553 -0.01814 -0.00108 160 22 O 1S 0.00874 -0.00107 -0.00286 -0.00217 0.00047 161 2S -0.01798 0.00051 0.00529 0.00080 -0.00084 162 2PX -0.01632 -0.00529 0.01816 -0.00942 0.00013 163 2PY -0.01151 -0.01863 0.00215 -0.01402 0.00032 164 2PZ -0.01848 0.00491 0.01794 0.01234 -0.00062 165 3S -0.04312 0.00503 0.01233 0.02557 -0.00318 166 3PX -0.00842 -0.00586 0.01122 -0.00238 -0.00051 167 3PY -0.01166 -0.01248 0.00207 -0.00715 0.00029 168 3PZ -0.01353 0.00170 0.01501 0.00816 -0.00036 169 4XX -0.00092 0.00019 0.00018 -0.00034 0.00017 170 4YY 0.00052 -0.00087 -0.00001 -0.00185 0.00010 171 4ZZ 0.00329 -0.00131 -0.00143 -0.00130 0.00010 172 4XY -0.00170 0.00045 0.00112 0.00031 -0.00008 173 4XZ -0.00036 0.00051 0.00010 0.00020 -0.00002 174 4YZ -0.00028 -0.00028 0.00033 -0.00009 0.00002 175 23 O 1S -0.00403 0.00321 0.00832 -0.00402 -0.00104 176 2S 0.01461 -0.00573 -0.01962 0.00778 0.00235 177 2PX -0.12507 0.04438 0.04531 0.02490 0.01076 178 2PY -0.04996 -0.02773 -0.00738 0.03227 -0.00123 179 2PZ -0.21442 0.01859 0.09370 0.05238 0.00197 180 3S 0.00236 0.00009 -0.02555 0.00991 0.00142 181 3PX -0.09737 0.03412 0.03515 0.01629 0.00644 182 3PY -0.03501 -0.01828 -0.00403 0.02435 -0.00127 183 3PZ -0.16079 0.01916 0.06945 0.04285 0.00192 184 4XX -0.00115 -0.00230 0.00021 -0.00027 0.00046 185 4YY 0.00435 0.00155 0.00065 -0.00204 -0.00005 186 4ZZ -0.00060 0.00063 0.00019 0.00114 -0.00018 187 4XY 0.00471 -0.00314 -0.00187 -0.00099 -0.00040 188 4XZ -0.00139 -0.00070 0.00107 0.00023 -0.00002 189 4YZ 0.00703 -0.00014 -0.00289 -0.00123 -0.00014 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 H 1S 0.01706 -0.00935 0.00076 -0.00008 -0.00108 17 2S 0.01612 -0.00794 0.00068 -0.00028 -0.00071 18 3 C 1S 0.00124 0.00076 0.00380 0.00413 -0.00212 19 2S -0.00251 -0.00225 -0.00733 -0.00795 0.00413 20 2PX 0.00170 0.00092 0.00733 0.00843 -0.00655 21 2PY -0.00921 0.00033 0.00315 -0.00588 -0.00137 22 2PZ -0.00090 -0.00928 -0.00627 0.00268 -0.00085 23 3S -0.00649 0.00131 -0.00649 -0.00799 0.00299 24 3PX 0.00150 -0.00198 0.00248 0.00487 -0.00233 25 3PY -0.00159 -0.00107 -0.00028 -0.00382 0.00048 26 3PZ -0.00086 -0.00570 -0.00268 0.00310 -0.00109 27 4XX -0.00058 -0.00001 0.00034 0.00008 0.00011 28 4YY 0.00076 -0.00023 -0.00001 0.00011 -0.00003 29 4ZZ -0.00007 0.00028 0.00018 0.00018 -0.00037 30 4XY -0.00035 0.00057 0.00027 -0.00003 -0.00013 31 4XZ 0.00037 -0.00008 0.00013 0.00034 0.00014 32 4YZ 0.00019 0.00022 -0.00012 -0.00039 0.00008 33 4 H 1S -0.00418 0.00250 0.00349 -0.00128 -0.00187 34 2S -0.00410 0.00328 0.00492 0.00132 -0.00275 35 5 C 1S -0.00154 0.00049 0.00122 -0.00022 -0.00063 36 2S 0.00362 -0.00093 -0.00231 0.00068 0.00110 37 2PX -0.00165 -0.00338 0.00068 0.00318 -0.00124 38 2PY 0.00698 -0.00184 -0.00623 0.00013 0.00312 39 2PZ 0.00070 -0.00862 -0.00155 0.00637 -0.00100 40 3S 0.00650 -0.00203 -0.00230 -0.00019 0.00154 41 3PX -0.00057 -0.00274 0.00051 0.00282 -0.00103 42 3PY 0.00408 -0.00184 -0.00190 -0.00035 0.00113 43 3PZ 0.00016 -0.00616 -0.00099 0.00442 -0.00023 44 4XX -0.00019 0.00004 0.00027 0.00006 -0.00009 45 4YY -0.00008 -0.00003 -0.00027 -0.00020 0.00015 46 4ZZ -0.00014 0.00009 0.00018 0.00003 -0.00014 47 4XY 0.00019 -0.00004 0.00022 0.00034 -0.00025 48 4XZ 0.00005 0.00000 -0.00004 0.00002 0.00005 49 4YZ -0.00010 -0.00037 -0.00023 0.00014 -0.00008 50 6 H 1S -0.00239 0.00034 0.00108 -0.00053 -0.00044 51 2S -0.00326 0.00000 0.00039 -0.00162 0.00015 52 7 C 1S -0.00120 -0.00049 -0.00018 -0.00010 0.00016 53 2S 0.00102 -0.00057 0.00033 0.00010 -0.00014 54 2PX 0.00013 0.00052 0.00202 0.00058 -0.00034 55 2PY 0.00181 -0.00151 0.00014 0.00016 -0.00004 56 2PZ -0.00021 0.00001 -0.00011 -0.00100 0.00171 57 3S 0.00013 -0.00035 0.00063 0.00131 -0.00103 58 3PX -0.00013 -0.00012 0.00198 -0.00002 -0.00014 59 3PY -0.00047 -0.00061 0.00036 0.00063 -0.00024 60 3PZ 0.00022 0.00022 -0.00003 -0.00098 0.00191 61 4XX -0.00003 -0.00018 -0.00005 0.00021 -0.00006 62 4YY 0.00019 -0.00005 -0.00002 -0.00002 0.00000 63 4ZZ -0.00005 0.00031 0.00001 -0.00020 0.00008 64 4XY 0.00002 -0.00001 -0.00024 0.00008 -0.00001 65 4XZ -0.00002 -0.00020 -0.00008 0.00011 -0.00002 66 4YZ 0.00000 -0.00008 -0.00001 0.00002 -0.00029 67 8 H 1S 0.00021 0.00029 0.00010 -0.00003 -0.00014 68 2S 0.00092 -0.00033 0.00029 -0.00005 -0.00013 69 9 C 1S 0.00162 -0.00584 -0.00023 0.00065 0.00324 70 2S -0.00335 0.01041 0.00057 -0.00120 -0.00626 71 2PX -0.00026 0.00164 -0.00121 0.01120 -0.00072 72 2PY -0.00794 0.00795 -0.00036 -0.00055 0.00528 73 2PZ 0.00261 -0.00376 -0.00090 0.00121 0.00933 74 3S -0.00625 0.01306 0.00059 -0.00184 -0.00695 75 3PX -0.00001 0.00068 -0.00089 0.00531 -0.00035 76 3PY -0.00293 0.00417 0.00010 -0.00032 0.00230 77 3PZ 0.00193 -0.00290 -0.00003 0.00061 0.00509 78 4XX -0.00025 0.00015 -0.00008 -0.00008 0.00047 79 4YY 0.00082 -0.00048 0.00006 -0.00002 -0.00017 80 4ZZ -0.00042 0.00005 0.00004 0.00012 0.00003 81 4XY 0.00004 0.00003 -0.00004 0.00040 -0.00003 82 4XZ -0.00002 0.00016 0.00033 0.00084 0.00003 83 4YZ -0.00041 0.00022 -0.00004 -0.00002 0.00026 84 10 H 1S -0.00285 0.00511 -0.00019 0.00623 0.00201 85 2S -0.00229 0.00172 0.00050 0.00676 0.00311 86 11 H 1S -0.00268 0.00338 -0.00026 -0.00696 0.00211 87 2S -0.00177 -0.00003 -0.00177 -0.00636 0.00316 88 12 C 1S -0.00136 0.00006 -0.00011 0.00029 0.00116 89 2S 0.00286 -0.00053 0.00034 -0.00067 -0.00208 90 2PX 0.00007 0.00065 -0.00006 -0.00101 0.00003 91 2PY 0.00709 -0.00336 0.00060 0.00031 -0.00762 92 2PZ -0.00089 -0.00030 -0.00023 0.00133 0.00135 93 3S 0.00531 -0.00075 0.00012 -0.00147 -0.00257 94 3PX 0.00016 0.00007 0.00001 -0.00016 0.00003 95 3PY 0.00516 -0.00311 0.00032 0.00067 -0.00327 96 3PZ -0.00009 -0.00063 -0.00009 0.00072 0.00068 97 4XX -0.00016 -0.00003 -0.00002 0.00008 0.00027 98 4YY 0.00004 0.00026 0.00004 -0.00006 -0.00032 99 4ZZ -0.00008 -0.00005 0.00000 -0.00001 0.00020 100 4XY -0.00003 0.00001 -0.00006 0.00038 -0.00002 101 4XZ -0.00001 0.00010 0.00001 -0.00012 0.00002 102 4YZ 0.00016 -0.00013 -0.00002 0.00000 0.00022 103 13 H 1S -0.00104 0.00095 -0.00011 -0.00101 0.00122 104 2S -0.00192 0.00083 -0.00012 -0.00109 0.00120 105 14 H 1S -0.00108 0.00021 -0.00004 0.00143 0.00106 106 2S -0.00164 0.00010 0.00016 0.00275 0.00104 107 15 C 1S 0.00026 -0.00019 0.00015 -0.00021 0.00023 108 2S -0.00071 0.00059 -0.00052 0.00085 -0.00051 109 2PX -0.00003 0.00125 -0.00041 0.00087 -0.00017 110 2PY 0.00053 0.00094 0.00063 0.00055 -0.00003 111 2PZ 0.00085 -0.00045 0.00033 -0.00018 0.00028 112 3S -0.00116 0.00103 -0.00070 0.00142 -0.00060 113 3PX -0.00013 0.00070 -0.00059 0.00001 -0.00027 114 3PY -0.00020 0.00087 0.00011 0.00047 -0.00008 115 3PZ 0.00052 0.00008 -0.00024 -0.00048 -0.00010 116 4XX -0.00008 -0.00008 -0.00011 -0.00021 -0.00009 117 4YY 0.00011 0.00007 0.00010 0.00005 0.00007 118 4ZZ 0.00001 -0.00006 0.00008 0.00011 0.00002 119 4XY 0.00004 -0.00009 -0.00003 -0.00011 -0.00001 120 4XZ -0.00005 -0.00002 0.00002 0.00002 0.00000 121 4YZ -0.00009 -0.00006 -0.00013 -0.00003 -0.00003 122 16 C 1S 0.00110 -0.00072 -0.00266 -0.00468 -0.00177 123 2S -0.00312 -0.00006 0.00572 0.00944 0.00360 124 2PX -0.00441 -0.00088 0.00554 0.00819 0.00449 125 2PY -0.00806 0.00251 -0.00403 0.00622 -0.00264 126 2PZ -0.00084 -0.00862 0.00617 0.00150 0.00257 127 3S -0.00524 0.00101 0.00602 0.01040 0.00242 128 3PX -0.00252 0.00042 0.00176 0.00321 0.00253 129 3PY -0.00212 -0.00007 -0.00159 0.00354 -0.00081 130 3PZ -0.00104 -0.00283 0.00280 0.00111 0.00016 131 4XX -0.00024 -0.00036 -0.00027 -0.00045 0.00017 132 4YY 0.00088 -0.00036 0.00017 -0.00016 0.00006 133 4ZZ -0.00038 0.00067 -0.00027 0.00015 -0.00048 134 4XY 0.00030 -0.00016 0.00018 0.00025 0.00008 135 4XZ -0.00016 0.00004 0.00038 0.00046 0.00004 136 4YZ 0.00026 -0.00036 0.00013 -0.00011 0.00002 137 17 C 1S -0.00124 0.00096 -0.00086 -0.00014 -0.00058 138 2S 0.00282 -0.00190 0.00139 0.00012 0.00089 139 2PX 0.00096 -0.00180 0.00102 0.00105 0.00069 140 2PY 0.00725 -0.00215 0.00615 -0.00108 0.00369 141 2PZ 0.00077 -0.00130 0.00030 0.00023 0.00034 142 3S 0.00599 -0.00530 0.00177 0.00006 0.00194 143 3PX 0.00016 0.00045 0.00035 -0.00038 0.00038 144 3PY 0.00467 -0.00092 0.00220 -0.00102 0.00146 145 3PZ 0.00007 -0.00120 0.00043 0.00014 0.00046 146 4XX -0.00020 0.00017 -0.00021 -0.00004 -0.00011 147 4YY 0.00014 -0.00013 0.00034 0.00020 0.00021 148 4ZZ -0.00018 0.00012 -0.00022 -0.00007 -0.00018 149 4XY -0.00020 0.00004 0.00014 0.00016 0.00013 150 4XZ 0.00010 -0.00022 0.00008 0.00005 0.00005 151 4YZ -0.00008 -0.00023 0.00017 0.00009 0.00005 152 18 H 1S -0.00049 -0.00037 -0.00043 -0.00077 -0.00034 153 2S -0.00019 -0.00024 -0.00079 -0.00167 -0.00041 154 19 H 1S -0.00317 0.00628 -0.00255 0.00376 -0.00160 155 2S -0.00284 0.00663 -0.00326 0.00044 -0.00314 156 20 H 1S -0.00131 0.00023 -0.00084 0.00026 -0.00059 157 2S -0.00220 0.00092 -0.00058 -0.00003 -0.00056 158 21 H 1S 0.00024 -0.00021 0.00027 0.00046 0.00020 159 2S 0.00048 -0.00082 0.00098 0.00052 0.00064 160 22 O 1S 0.00003 -0.00029 0.00005 0.00007 -0.00002 161 2S -0.00033 0.00055 -0.00022 0.00014 0.00000 162 2PX -0.00164 0.00261 -0.00162 -0.00053 -0.00111 163 2PY -0.00187 0.00145 -0.00190 0.00071 -0.00077 164 2PZ 0.00108 0.00098 0.00033 -0.00077 -0.00003 165 3S 0.00028 0.00222 0.00046 -0.00081 0.00043 166 3PX -0.00123 0.00236 -0.00107 -0.00051 -0.00076 167 3PY -0.00164 0.00124 -0.00159 0.00035 -0.00062 168 3PZ 0.00077 0.00068 0.00020 -0.00049 -0.00014 169 4XX -0.00009 -0.00007 -0.00007 0.00004 -0.00006 170 4YY -0.00008 -0.00001 -0.00008 0.00009 -0.00005 171 4ZZ -0.00009 -0.00006 0.00003 0.00010 -0.00002 172 4XY 0.00013 0.00004 0.00004 -0.00008 0.00002 173 4XZ 0.00001 0.00002 0.00001 0.00001 0.00000 174 4YZ -0.00007 0.00006 -0.00004 0.00003 -0.00004 175 23 O 1S -0.00004 0.00024 0.00008 0.00037 -0.00030 176 2S 0.00011 -0.00052 -0.00045 -0.00080 0.00033 177 2PX -0.00230 -0.00259 -0.00318 -0.00269 -0.00129 178 2PY -0.00009 -0.00015 -0.00002 0.00018 0.00070 179 2PZ -0.00015 0.00050 -0.00149 -0.00089 -0.00040 180 3S 0.00111 -0.00067 -0.00097 -0.00331 0.00233 181 3PX -0.00150 -0.00103 -0.00273 -0.00254 -0.00051 182 3PY 0.00008 0.00012 0.00018 0.00006 0.00032 183 3PZ 0.00007 0.00027 -0.00146 -0.00085 -0.00070 184 4XX -0.00024 -0.00014 0.00015 0.00037 -0.00002 185 4YY 0.00010 -0.00004 -0.00001 0.00003 -0.00012 186 4ZZ -0.00006 0.00017 -0.00011 0.00005 -0.00017 187 4XY -0.00008 0.00017 -0.00001 0.00018 -0.00004 188 4XZ 0.00002 -0.00011 0.00003 -0.00012 -0.00001 189 4YZ 0.00012 -0.00004 0.00010 -0.00003 0.00004 16 17 18 19 20 16 2 H 1S 0.21819 17 2S 0.17494 0.16159 18 3 C 1S 0.00890 0.00911 2.05399 19 2S -0.01774 -0.01736 -0.06274 0.32469 20 2PX 0.01759 0.02912 -0.00266 -0.00112 0.38944 21 2PY -0.03275 -0.05998 0.00303 -0.00582 0.00526 22 2PZ -0.01020 -0.01689 0.00125 0.00232 -0.02647 23 3S -0.06392 -0.05682 -0.17163 0.26593 0.00433 24 3PX 0.01713 0.01818 0.00291 0.00557 0.15541 25 3PY 0.00175 -0.00305 -0.00439 0.02373 -0.01484 26 3PZ -0.00985 -0.01093 -0.00086 -0.00242 0.04229 27 4XX -0.00300 -0.00465 -0.01737 -0.00269 -0.00046 28 4YY 0.00670 0.00698 -0.01751 -0.00161 0.00371 29 4ZZ -0.00057 -0.00099 -0.01249 -0.01264 0.00009 30 4XY -0.00499 -0.00307 -0.00233 0.00445 0.01119 31 4XZ 0.00188 0.00313 0.00372 -0.00758 -0.00067 32 4YZ 0.00258 0.00152 0.00113 -0.00230 -0.01235 33 4 H 1S -0.02042 -0.02128 -0.06201 0.11618 0.19311 34 2S -0.02513 -0.02619 -0.01602 0.03021 0.17512 35 5 C 1S -0.00794 -0.01070 0.01976 -0.03904 -0.00110 36 2S 0.01690 0.02254 -0.03904 0.06663 0.00767 37 2PX -0.00172 -0.01004 -0.00110 0.00767 0.08676 38 2PY 0.02937 0.05364 -0.08548 0.17158 0.00906 39 2PZ 0.00057 0.00616 0.00032 -0.00101 0.11611 40 3S 0.05753 0.05641 0.00061 0.02730 -0.01911 41 3PX -0.00349 -0.00412 -0.00324 0.00159 0.06791 42 3PY 0.03075 0.03882 -0.01202 0.04230 0.00062 43 3PZ 0.00152 0.00255 0.00112 0.00200 0.07800 44 4XX -0.00071 -0.00118 0.00337 -0.00756 0.00072 45 4YY -0.00103 -0.00095 -0.00601 0.01075 -0.00072 46 4ZZ -0.00037 -0.00067 0.00258 -0.00559 0.00049 47 4XY 0.00167 0.00210 -0.00026 -0.00001 0.01445 48 4XZ 0.00023 0.00028 -0.00067 0.00160 0.00060 49 4YZ -0.00093 -0.00125 0.00016 0.00003 0.00013 50 6 H 1S -0.00964 -0.02043 0.01310 -0.02680 -0.01741 51 2S -0.01680 -0.02606 0.01608 -0.02719 -0.04658 52 7 C 1S -0.00260 -0.00319 -0.00328 0.00743 -0.00506 53 2S 0.00916 0.01547 0.00884 -0.01853 0.01248 54 2PX -0.00055 -0.00351 0.00935 -0.02750 0.00600 55 2PY 0.00785 0.02259 0.01232 -0.02714 0.00748 56 2PZ 0.00095 0.00717 -0.00516 0.01529 -0.02607 57 3S -0.00022 0.01088 0.00350 -0.01297 0.04541 58 3PX -0.00107 -0.00228 0.00733 -0.01678 0.01629 59 3PY -0.01398 -0.00501 0.00281 -0.00901 0.00697 60 3PZ 0.00188 0.00617 -0.00442 0.00999 -0.02697 61 4XX 0.00036 -0.00030 0.00054 -0.00120 0.00488 62 4YY 0.00021 0.00092 -0.00154 0.00362 -0.00165 63 4ZZ 0.00029 -0.00033 0.00049 -0.00093 -0.00338 64 4XY -0.00010 -0.00029 -0.00122 0.00231 -0.00068 65 4XZ -0.00003 -0.00005 -0.00022 0.00068 0.00318 66 4YZ 0.00014 0.00013 0.00063 -0.00110 0.00124 67 8 H 1S 0.00069 -0.00193 -0.00794 0.01690 -0.00172 68 2S -0.00193 -0.00005 -0.01070 0.02254 -0.01004 69 9 C 1S 0.00909 0.00932 -0.00286 0.00491 -0.00394 70 2S -0.01899 -0.01884 0.00451 -0.01372 0.01096 71 2PX -0.00247 -0.00454 0.00719 -0.01974 0.01276 72 2PY -0.02699 -0.05316 0.00107 -0.00356 0.00155 73 2PZ 0.02324 0.04899 -0.00927 0.02515 -0.03431 74 3S -0.05104 -0.04957 0.01127 -0.01691 0.00807 75 3PX -0.00104 -0.00111 0.00673 -0.00961 0.00504 76 3PY -0.00614 -0.01690 0.00114 -0.00664 0.00257 77 3PZ 0.01939 0.02845 -0.00894 0.01631 -0.03118 78 4XX -0.00157 -0.00084 -0.00105 0.00171 -0.00107 79 4YY 0.00623 0.00688 0.00023 -0.00101 0.00129 80 4ZZ -0.00179 -0.00434 -0.00040 0.00032 -0.00213 81 4XY 0.00042 0.00031 0.00024 -0.00067 0.00010 82 4XZ -0.00017 -0.00005 0.00167 -0.00388 0.00559 83 4YZ -0.00551 -0.00302 -0.00024 0.00091 -0.00289 84 10 H 1S -0.01311 -0.01041 0.00362 -0.00996 0.00479 85 2S -0.01254 -0.00952 0.00392 -0.00964 0.01946 86 11 H 1S -0.01155 -0.00804 -0.00778 0.01910 -0.02452 87 2S -0.00962 -0.00362 -0.01010 0.02765 -0.03613 88 12 C 1S -0.00704 -0.00832 -0.00191 0.00372 0.00216 89 2S 0.01404 0.01802 0.00368 -0.00597 -0.00780 90 2PX 0.00053 0.00081 0.00113 -0.00319 -0.00813 91 2PY 0.03513 0.05862 0.00363 -0.00781 0.01989 92 2PZ -0.00453 -0.02083 -0.00519 0.00797 0.01741 93 3S 0.04543 0.04394 0.00679 -0.01569 -0.01125 94 3PX 0.00092 0.00111 -0.00107 -0.00030 0.00198 95 3PY 0.03582 0.04596 0.00238 -0.00678 0.02261 96 3PZ -0.00186 -0.00676 -0.00344 0.00583 0.00896 97 4XX -0.00063 -0.00190 -0.00032 0.00050 0.00081 98 4YY -0.00006 0.00051 -0.00019 0.00030 -0.00059 99 4ZZ -0.00017 0.00002 0.00044 -0.00070 -0.00032 100 4XY -0.00023 -0.00030 -0.00002 -0.00021 0.00096 101 4XZ 0.00003 -0.00004 -0.00005 0.00021 -0.00115 102 4YZ 0.00184 0.00262 -0.00021 0.00089 -0.00135 103 13 H 1S -0.00589 -0.01547 -0.00052 0.00081 -0.00547 104 2S -0.01208 -0.02102 -0.00083 0.00162 0.00292 105 14 H 1S -0.00652 -0.01580 -0.00036 0.00001 0.00870 106 2S -0.01109 -0.02033 0.00013 -0.00263 0.02490 107 15 C 1S 0.00073 0.00353 -0.00033 0.00022 -0.00127 108 2S -0.00276 -0.01131 0.00094 -0.00182 0.00458 109 2PX -0.00011 -0.00830 0.00176 -0.00336 0.00675 110 2PY 0.00447 -0.00241 0.00325 -0.00535 0.00857 111 2PZ 0.00364 0.01294 0.00007 0.00034 -0.00475 112 3S -0.00574 -0.01507 0.00114 -0.00173 0.00627 113 3PX -0.00090 -0.00509 -0.00079 0.00128 -0.00098 114 3PY -0.00105 -0.00195 0.00158 -0.00366 0.00613 115 3PZ 0.00169 0.00515 -0.00090 0.00153 -0.00805 116 4XX -0.00050 -0.00103 -0.00051 0.00112 -0.00221 117 4YY 0.00032 0.00102 0.00036 -0.00095 0.00174 118 4ZZ 0.00020 0.00058 0.00017 -0.00024 0.00072 119 4XY 0.00019 0.00010 -0.00013 0.00066 -0.00062 120 4XZ -0.00032 0.00005 0.00008 -0.00028 0.00060 121 4YZ -0.00055 0.00021 -0.00028 0.00035 -0.00029 122 16 C 1S 0.00803 0.01086 -0.00392 0.00657 -0.01416 123 2S -0.01790 -0.02003 0.00751 -0.01603 0.03444 124 2PX -0.02713 -0.04118 0.00801 -0.02325 0.02212 125 2PY -0.02593 -0.05931 0.00324 -0.00752 0.01292 126 2PZ -0.00712 -0.01713 0.00350 -0.00504 0.01519 127 3S -0.04485 -0.04572 0.01321 -0.02471 0.07866 128 3PX -0.02038 -0.02158 0.00762 -0.00710 -0.00376 129 3PY -0.00085 -0.01064 0.00249 -0.00772 0.02094 130 3PZ -0.00886 -0.01394 0.00184 -0.00857 0.02976 131 4XX -0.00091 -0.00252 -0.00216 0.00451 -0.01137 132 4YY 0.00662 0.00807 0.00031 -0.00124 0.00408 133 4ZZ -0.00235 -0.00336 0.00044 -0.00170 0.00468 134 4XY 0.00498 0.00239 0.00042 -0.00099 0.00144 135 4XZ -0.00026 -0.00171 0.00116 -0.00240 0.00351 136 4YZ 0.00339 0.00252 -0.00004 -0.00011 0.00003 137 17 C 1S -0.00686 -0.00969 -0.00168 0.00294 -0.01059 138 2S 0.01345 0.01909 0.00267 -0.00444 0.02341 139 2PX 0.00353 0.01126 0.00576 -0.01037 0.03006 140 2PY 0.03466 0.06570 0.00357 -0.00849 0.00865 141 2PZ 0.00251 0.01302 0.00137 -0.00048 0.01259 142 3S 0.04888 0.05777 0.00681 -0.01184 0.04292 143 3PX -0.00005 0.00044 0.00140 -0.00554 0.00596 144 3PY 0.03218 0.04612 0.00273 -0.00758 -0.00095 145 3PZ 0.00061 0.00379 0.00395 -0.00339 0.00372 146 4XX -0.00084 -0.00114 0.00021 -0.00060 -0.00207 147 4YY 0.00041 0.00134 -0.00014 0.00045 0.00134 148 4ZZ -0.00056 -0.00181 -0.00015 0.00029 -0.00020 149 4XY -0.00177 -0.00169 0.00003 -0.00053 -0.00069 150 4XZ 0.00049 0.00162 0.00044 -0.00051 0.00218 151 4YZ -0.00090 -0.00130 0.00028 -0.00055 0.00079 152 18 H 1S -0.00241 -0.00353 -0.00206 0.00422 -0.00883 153 2S -0.00154 -0.00168 -0.00382 0.00747 -0.01736 154 19 H 1S -0.01629 -0.01948 0.00207 -0.00664 0.01538 155 2S -0.01795 -0.02112 0.00134 -0.00536 0.01006 156 20 H 1S -0.00622 -0.01824 -0.00016 0.00007 -0.00104 157 2S -0.01246 -0.02491 0.00076 -0.00152 -0.01463 158 21 H 1S 0.00142 0.00404 0.00087 -0.00076 0.00176 159 2S 0.00336 0.00884 0.00145 -0.00189 0.00649 160 22 O 1S 0.00023 -0.00077 -0.00024 0.00111 0.00127 161 2S -0.00182 -0.00013 0.00092 -0.00320 -0.00126 162 2PX -0.00875 -0.02469 -0.00243 0.00346 -0.02313 163 2PY -0.01135 -0.01730 -0.00231 0.00158 -0.00439 164 2PZ 0.00543 -0.00037 -0.00027 -0.00156 -0.00190 165 3S -0.00102 0.00655 0.00043 -0.00555 -0.01050 166 3PX -0.00743 -0.01886 -0.00239 0.00261 -0.01937 167 3PY -0.01042 -0.01470 -0.00202 0.00219 -0.00639 168 3PZ 0.00472 -0.00033 -0.00035 -0.00074 0.00025 169 4XX -0.00054 -0.00078 -0.00004 0.00019 0.00069 170 4YY -0.00042 -0.00098 0.00003 -0.00001 0.00040 171 4ZZ -0.00047 -0.00064 0.00027 -0.00046 0.00072 172 4XY 0.00061 0.00065 -0.00008 0.00010 -0.00067 173 4XZ 0.00011 0.00008 0.00003 -0.00007 0.00037 174 4YZ -0.00042 -0.00094 0.00002 -0.00016 0.00014 175 23 O 1S 0.00172 -0.00532 0.00129 -0.00334 0.00786 176 2S -0.00395 0.01031 -0.00361 0.00747 -0.01419 177 2PX -0.01257 -0.01449 -0.01063 0.02737 -0.04397 178 2PY -0.00546 0.02173 -0.00086 -0.00524 0.00445 179 2PZ -0.00302 -0.00420 -0.00099 -0.00132 0.00185 180 3S -0.00380 0.02418 -0.00374 0.01798 -0.06140 181 3PX -0.00974 -0.01041 -0.00721 0.02157 -0.04381 182 3PY -0.00420 0.01408 -0.00040 -0.00458 0.00854 183 3PZ -0.00007 0.00059 -0.00208 0.00061 0.00325 184 4XX -0.00110 -0.00164 0.00008 -0.00081 0.00286 185 4YY 0.00128 -0.00067 -0.00032 -0.00013 0.00122 186 4ZZ -0.00011 -0.00030 -0.00026 -0.00067 0.00185 187 4XY -0.00011 -0.00039 0.00039 -0.00135 0.00209 188 4XZ 0.00006 -0.00028 -0.00007 -0.00009 0.00035 189 4YZ 0.00090 0.00125 0.00005 0.00011 -0.00024 21 22 23 24 25 21 2PY 0.42584 22 2PZ -0.00358 0.35073 23 3S 0.02339 -0.00598 0.27551 24 3PX -0.00884 0.04144 -0.01156 0.07833 25 3PY 0.13742 0.00297 0.01846 -0.00832 0.05822 26 3PZ 0.00239 0.21445 0.00072 0.04665 0.00033 27 4XX 0.01452 -0.00068 -0.00044 -0.00008 0.00361 28 4YY -0.01152 -0.00164 -0.00254 0.00138 -0.00281 29 4ZZ 0.00391 0.00081 -0.00856 -0.00048 -0.00002 30 4XY 0.00342 -0.01229 0.00632 0.00185 0.00037 31 4XZ -0.00847 -0.00070 -0.00738 -0.00002 -0.00265 32 4YZ -0.00178 -0.00676 -0.00222 -0.00613 -0.00023 33 4 H 1S 0.14939 -0.09748 0.11509 0.06152 0.04591 34 2S 0.12964 -0.08743 0.04511 0.05296 0.02970 35 5 C 1S 0.08548 0.00032 0.00061 -0.00324 0.01202 36 2S -0.17158 -0.00101 0.02730 0.00159 -0.04230 37 2PX -0.00906 0.11611 -0.01911 0.06791 -0.00062 38 2PY -0.31371 -0.00436 0.12846 0.01780 -0.08914 39 2PZ 0.00436 0.25810 -0.00377 0.08451 0.00057 40 3S -0.12846 -0.00377 -0.02029 -0.00677 -0.01640 41 3PX -0.01780 0.08451 -0.00677 0.04524 -0.00846 42 3PY -0.08914 -0.00057 0.01640 0.00846 -0.01709 43 3PZ 0.00846 0.18123 -0.00606 0.06184 0.00389 44 4XX 0.01116 0.00038 -0.00723 0.00026 0.00365 45 4YY -0.00494 0.00058 0.01049 0.00007 -0.00168 46 4ZZ 0.00813 -0.00123 -0.00399 -0.00009 0.00227 47 4XY 0.00082 0.00011 0.00246 0.00537 -0.00119 48 4XZ -0.00262 0.00022 0.00289 0.00035 -0.00158 49 4YZ -0.00038 0.01450 -0.00142 0.00253 0.00031 50 6 H 1S 0.04208 0.00916 -0.04529 -0.00279 0.02015 51 2S 0.07988 0.02215 -0.04360 -0.01104 0.03482 52 7 C 1S -0.01005 0.00229 -0.00340 0.00480 -0.00154 53 2S 0.03047 -0.00782 -0.02546 0.00531 0.01621 54 2PX 0.03378 -0.02076 0.01041 -0.02062 -0.00043 55 2PY 0.03467 -0.00319 -0.09581 0.00862 0.04641 56 2PZ -0.01584 -0.02925 -0.01375 -0.00415 0.01241 57 3S 0.02082 -0.00425 -0.02000 0.01882 0.00445 58 3PX 0.03583 -0.01672 0.00417 -0.00575 0.00586 59 3PY -0.00127 0.00747 -0.03608 0.00707 0.00692 60 3PZ -0.01667 -0.01880 -0.00107 -0.00997 0.00466 61 4XX 0.00160 0.00796 -0.00189 0.00280 0.00083 62 4YY -0.00698 0.00070 0.00650 -0.00057 -0.00408 63 4ZZ 0.00184 -0.00862 -0.00203 -0.00274 0.00184 64 4XY -0.00623 0.00155 0.00230 -0.00051 -0.00190 65 4XZ -0.00013 0.00637 -0.00019 0.00282 0.00035 66 4YZ 0.00312 0.00100 -0.00154 0.00103 0.00113 67 8 H 1S -0.02937 0.00057 0.05753 -0.00349 -0.03075 68 2S -0.05364 0.00616 0.05641 -0.00412 -0.03882 69 9 C 1S 0.00194 0.01042 0.00839 -0.00318 0.00113 70 2S -0.00488 -0.02665 -0.00539 -0.00001 -0.00898 71 2PX -0.00917 -0.01297 -0.02893 0.01281 -0.02071 72 2PY 0.00198 -0.00268 0.00562 -0.00754 0.00153 73 2PZ 0.00677 0.01257 0.00290 -0.00237 0.03506 74 3S 0.00016 -0.06511 0.01165 -0.01143 -0.01491 75 3PX -0.01306 0.00290 -0.01327 0.00630 -0.01216 76 3PY 0.00009 -0.02277 -0.01025 -0.00392 0.00265 77 3PZ -0.00306 0.01015 -0.00815 -0.00007 0.01372 78 4XX 0.00097 0.00208 0.00165 -0.00022 0.00175 79 4YY -0.00139 -0.00355 -0.00237 0.00038 0.00018 80 4ZZ 0.00212 0.00211 0.00058 -0.00050 -0.00081 81 4XY 0.00030 -0.00027 -0.00115 0.00051 -0.00075 82 4XZ -0.00301 -0.00749 -0.00419 0.00208 -0.00245 83 4YZ 0.00141 -0.00075 -0.00018 -0.00085 0.00186 84 10 H 1S -0.00458 -0.02002 -0.01807 0.00667 -0.00324 85 2S 0.00110 -0.00759 -0.01877 0.01466 -0.00113 86 11 H 1S 0.01325 0.01590 0.02228 -0.01307 0.02351 87 2S 0.01877 0.05425 0.03300 -0.01583 0.02964 88 12 C 1S -0.00181 0.01473 0.00367 0.00351 -0.00167 89 2S 0.00423 -0.03305 -0.01587 -0.00533 0.00777 90 2PX 0.00456 -0.02088 -0.00202 -0.01182 0.01018 91 2PY -0.00818 0.00039 -0.01739 0.01509 -0.00490 92 2PZ -0.01304 0.05454 0.05674 0.00183 -0.02801 93 3S 0.01141 -0.07430 -0.03267 -0.01322 0.01648 94 3PX -0.00526 -0.00606 -0.00128 -0.00143 0.00203 95 3PY -0.00458 0.01043 -0.01654 0.01529 -0.00002 96 3PZ -0.01291 0.03048 0.02780 0.00122 -0.01597 97 4XX -0.00002 0.00314 0.00228 0.00014 -0.00076 98 4YY -0.00139 -0.00208 0.00139 -0.00039 -0.00137 99 4ZZ 0.00223 -0.00034 -0.00255 0.00010 0.00190 100 4XY -0.00104 0.00102 -0.00070 0.00108 -0.00107 101 4XZ -0.00043 -0.00305 -0.00021 -0.00075 0.00030 102 4YZ -0.00028 -0.00108 -0.00021 -0.00007 0.00099 103 13 H 1S 0.00258 -0.00345 0.01513 -0.01064 0.00083 104 2S 0.00739 0.01825 0.01419 -0.00283 0.00167 105 14 H 1S -0.00134 0.02059 0.01201 0.00478 -0.01096 106 2S -0.00356 0.03953 0.00982 0.01520 -0.01482 107 15 C 1S 0.00138 -0.00008 0.00294 -0.00201 0.00102 108 2S -0.00076 0.00212 -0.00679 0.00405 -0.00317 109 2PX -0.00272 0.00193 -0.01867 0.00882 -0.00791 110 2PY -0.00410 -0.00691 -0.02007 0.01209 -0.00373 111 2PZ 0.00064 -0.00843 -0.00643 -0.00182 -0.00068 112 3S -0.01145 -0.00355 -0.00698 0.00410 -0.00691 113 3PX -0.00584 0.00095 -0.00146 0.00038 -0.00359 114 3PY -0.00228 -0.00327 0.00220 -0.00048 -0.00362 115 3PZ 0.00166 -0.00582 0.00814 -0.00785 0.00246 116 4XX 0.00111 -0.00006 0.00401 -0.00227 0.00133 117 4YY -0.00033 0.00072 0.00021 0.00061 -0.00003 118 4ZZ -0.00013 -0.00054 -0.00434 0.00182 -0.00098 119 4XY 0.00043 0.00103 -0.00108 0.00060 0.00137 120 4XZ 0.00024 0.00059 0.00090 -0.00006 0.00039 121 4YZ 0.00044 0.00131 0.00368 -0.00207 0.00065 122 16 C 1S 0.00338 -0.00130 0.01390 -0.01498 0.00639 123 2S -0.00884 0.00307 -0.02868 0.03186 -0.01123 124 2PX -0.00400 -0.01171 -0.01713 0.01618 -0.02648 125 2PY -0.00277 -0.00086 -0.01149 0.00895 -0.00558 126 2PZ -0.00366 -0.01803 -0.02251 0.01669 -0.00822 127 3S -0.00590 0.03273 -0.01083 0.04875 -0.02559 128 3PX 0.00155 -0.01715 0.00032 -0.00234 -0.00314 129 3PY -0.00353 0.01166 -0.01413 0.01139 0.00000 130 3PZ 0.01151 -0.00690 -0.00387 0.01214 -0.00338 131 4XX 0.00446 -0.00005 -0.00039 -0.00262 0.00208 132 4YY -0.00166 0.00115 -0.00059 0.00100 0.00002 133 4ZZ -0.00074 0.00096 0.00211 0.00034 -0.00072 134 4XY -0.00104 -0.00159 -0.00185 0.00106 -0.00145 135 4XZ -0.00099 0.00030 -0.00328 0.00253 -0.00303 136 4YZ -0.00097 -0.00226 0.00043 -0.00067 -0.00007 137 17 C 1S -0.00237 -0.01214 0.00539 -0.00568 -0.00374 138 2S 0.00465 0.03134 -0.00633 0.01242 0.00581 139 2PX 0.01241 0.03324 -0.04539 0.03231 0.01740 140 2PY -0.00674 -0.02061 -0.00589 -0.00065 -0.00084 141 2PZ 0.00453 0.02027 -0.01964 0.01502 0.00315 142 3S 0.01454 0.05523 -0.02638 0.02536 0.02311 143 3PX 0.00609 -0.00386 -0.00509 0.00169 0.00529 144 3PY -0.00160 -0.02972 -0.00605 -0.00843 0.00402 145 3PZ 0.01616 0.01276 -0.01419 0.00784 0.00979 146 4XX 0.00186 -0.00286 0.00019 -0.00234 -0.00010 147 4YY -0.00159 0.00180 0.00041 0.00179 -0.00105 148 4ZZ 0.00044 0.00042 0.00043 -0.00010 0.00091 149 4XY 0.00003 -0.00188 -0.00082 -0.00030 -0.00037 150 4XZ 0.00080 0.00282 -0.00418 0.00265 0.00156 151 4YZ 0.00062 0.00014 -0.00111 0.00044 0.00019 152 18 H 1S 0.00333 -0.00039 0.01976 -0.01024 0.00642 153 2S 0.00406 -0.00176 0.03091 -0.01777 0.00905 154 19 H 1S -0.00152 0.01475 0.00526 0.00453 -0.00153 155 2S 0.00862 -0.00282 0.01677 -0.00796 0.00318 156 20 H 1S 0.00174 0.00277 0.00703 -0.00302 0.00240 157 2S 0.00842 -0.02330 0.00376 -0.01070 0.00493 158 21 H 1S -0.00108 -0.00306 -0.01791 0.00645 -0.00456 159 2S 0.00011 0.00017 -0.03063 0.01431 -0.00635 160 22 O 1S -0.00023 0.00414 -0.00455 0.00268 0.00246 161 2S 0.00143 -0.00615 0.01072 -0.00584 -0.00627 162 2PX 0.00063 -0.02629 0.03244 -0.02424 -0.01113 163 2PY -0.00069 0.00108 0.03311 -0.02396 -0.00974 164 2PZ -0.00059 -0.00258 0.01262 0.00024 0.00280 165 3S -0.00049 -0.03722 0.01971 -0.01758 -0.00825 166 3PX -0.00228 -0.02821 0.02416 -0.01993 -0.00929 167 3PY 0.00075 -0.00018 0.02708 -0.01927 -0.00640 168 3PZ -0.00096 0.00060 0.01214 0.00025 0.00105 169 4XX 0.00020 0.00232 0.00040 0.00060 0.00036 170 4YY 0.00011 0.00139 0.00063 -0.00033 -0.00046 171 4ZZ 0.00047 0.00078 -0.00149 0.00097 0.00022 172 4XY -0.00020 -0.00129 0.00155 -0.00125 -0.00061 173 4XZ -0.00004 0.00026 -0.00052 0.00052 0.00009 174 4YZ 0.00023 0.00022 0.00026 0.00015 0.00008 175 23 O 1S -0.00278 0.00033 -0.00221 0.00310 -0.00642 176 2S 0.00733 0.00296 -0.00157 -0.00164 0.01457 177 2PX 0.01897 0.01279 0.04393 -0.02979 0.03404 178 2PY 0.00058 0.00379 0.05515 -0.02879 0.00124 179 2PZ 0.00260 0.01763 0.07130 -0.03277 0.01418 180 3S 0.01306 -0.01752 0.01686 -0.02939 0.02592 181 3PX 0.01195 0.00240 0.03509 -0.02876 0.02476 182 3PY -0.00104 0.00456 0.03691 -0.01709 -0.00124 183 3PZ 0.00273 0.01950 0.05325 -0.02253 0.01261 184 4XX -0.00050 0.00080 -0.00013 0.00134 -0.00019 185 4YY 0.00003 0.00110 -0.00358 0.00235 -0.00061 186 4ZZ 0.00051 0.00169 -0.00017 0.00067 -0.00030 187 4XY -0.00059 -0.00030 -0.00090 0.00078 -0.00127 188 4XZ -0.00002 0.00010 0.00119 -0.00051 -0.00004 189 4YZ -0.00034 -0.00089 -0.00220 0.00090 -0.00051 26 27 28 29 30 26 3PZ 0.14297 27 4XX -0.00014 0.00099 28 4YY -0.00047 -0.00040 0.00088 29 4ZZ 0.00036 0.00026 0.00001 0.00081 30 4XY -0.00564 0.00007 -0.00004 -0.00014 0.00146 31 4XZ -0.00025 -0.00024 0.00032 0.00007 -0.00026 32 4YZ -0.00633 -0.00013 0.00001 0.00017 -0.00040 33 4 H 1S -0.03080 0.00471 -0.00243 -0.00321 0.01271 34 2S -0.02556 0.00480 -0.00209 -0.00026 0.01187 35 5 C 1S 0.00112 0.00337 -0.00601 0.00258 0.00026 36 2S 0.00200 -0.00756 0.01075 -0.00559 0.00001 37 2PX 0.07800 0.00072 -0.00072 0.00049 -0.01445 38 2PY -0.00846 -0.01116 0.00494 -0.00813 0.00082 39 2PZ 0.18123 0.00038 0.00058 -0.00123 -0.00011 40 3S -0.00606 -0.00723 0.01049 -0.00399 -0.00246 41 3PX 0.06184 0.00026 0.00007 -0.00009 -0.00537 42 3PY -0.00389 -0.00365 0.00168 -0.00227 -0.00119 43 3PZ 0.12612 0.00069 0.00009 -0.00099 -0.00262 44 4XX 0.00069 0.00042 -0.00016 0.00033 0.00001 45 4YY 0.00009 -0.00016 -0.00007 -0.00037 -0.00006 46 4ZZ -0.00099 0.00033 -0.00037 0.00035 0.00001 47 4XY 0.00262 -0.00001 0.00006 -0.00001 0.00091 48 4XZ 0.00046 -0.00003 -0.00016 -0.00004 0.00005 49 4YZ 0.00902 -0.00002 -0.00002 0.00004 -0.00074 50 6 H 1S 0.00132 0.00136 0.00145 0.00116 -0.00832 51 2S 0.00406 0.00287 -0.00152 0.00184 -0.00860 52 7 C 1S -0.00267 -0.00006 -0.00069 -0.00006 -0.00166 53 2S -0.00364 0.00010 0.00138 0.00017 0.00338 54 2PX -0.00742 0.00061 0.00279 -0.00037 0.00805 55 2PY -0.00385 0.00021 0.00288 0.00006 0.00495 56 2PZ -0.04001 -0.00022 -0.00157 0.00001 -0.00525 57 3S 0.00598 0.00019 0.00085 0.00012 0.00554 58 3PX -0.00485 0.00139 0.00052 -0.00002 0.00390 59 3PY 0.00502 0.00028 0.00067 0.00001 0.00265 60 3PZ -0.02352 -0.00041 -0.00027 -0.00050 -0.00240 61 4XX 0.00623 0.00001 0.00021 -0.00002 -0.00010 62 4YY 0.00016 -0.00019 -0.00008 -0.00014 -0.00019 63 4ZZ -0.00616 0.00004 -0.00003 0.00009 0.00004 64 4XY 0.00099 -0.00027 0.00027 -0.00018 0.00022 65 4XZ 0.00442 0.00006 -0.00020 0.00003 -0.00034 66 4YZ 0.00023 0.00009 -0.00015 0.00014 -0.00025 67 8 H 1S 0.00152 -0.00071 -0.00103 -0.00037 -0.00167 68 2S 0.00255 -0.00118 -0.00095 -0.00067 -0.00210 69 9 C 1S 0.01127 -0.00015 0.00034 -0.00141 -0.00071 70 2S -0.02178 -0.00052 -0.00114 0.00253 0.00161 71 2PX -0.01342 -0.00066 -0.00128 0.00289 0.00094 72 2PY -0.00294 0.00058 -0.00073 0.00080 0.00169 73 2PZ 0.01455 0.00024 0.00250 -0.00639 -0.00387 74 3S -0.04493 -0.00042 -0.00226 0.00336 0.00309 75 3PX -0.00041 -0.00070 -0.00046 0.00130 -0.00006 76 3PY -0.01611 0.00007 0.00015 0.00044 0.00167 77 3PZ 0.00451 0.00068 0.00108 -0.00365 -0.00265 78 4XX 0.00164 0.00003 0.00004 -0.00023 -0.00010 79 4YY -0.00209 -0.00017 0.00028 -0.00002 -0.00003 80 4ZZ 0.00075 0.00029 -0.00026 0.00012 -0.00002 81 4XY -0.00043 -0.00002 -0.00004 0.00010 0.00004 82 4XZ -0.00392 0.00008 0.00005 0.00009 0.00032 83 4YZ -0.00097 0.00009 -0.00014 -0.00014 -0.00002 84 10 H 1S -0.01408 0.00021 -0.00052 0.00024 0.00058 85 2S -0.00158 0.00100 -0.00034 -0.00046 0.00055 86 11 H 1S 0.01038 0.00038 0.00035 -0.00225 -0.00134 87 2S 0.03483 -0.00001 0.00021 -0.00237 -0.00304 88 12 C 1S 0.01063 0.00014 -0.00015 -0.00040 -0.00001 89 2S -0.02544 -0.00021 0.00033 0.00070 -0.00031 90 2PX -0.01574 -0.00002 -0.00053 0.00075 -0.00049 91 2PY 0.00274 -0.00142 0.00132 0.00016 -0.00034 92 2PZ 0.05488 0.00026 0.00036 -0.00095 0.00106 93 3S -0.05266 -0.00091 0.00145 0.00117 -0.00030 94 3PX -0.00448 -0.00014 -0.00009 0.00018 -0.00010 95 3PY 0.00960 -0.00101 0.00154 -0.00024 -0.00036 96 3PZ 0.03003 -0.00012 0.00037 -0.00058 0.00103 97 4XX 0.00281 0.00005 0.00002 -0.00007 0.00004 98 4YY -0.00155 -0.00005 -0.00007 0.00004 -0.00005 99 4ZZ -0.00051 0.00007 0.00001 -0.00001 0.00007 100 4XY 0.00064 -0.00003 -0.00001 0.00004 0.00002 101 4XZ -0.00214 0.00001 -0.00010 0.00006 -0.00020 102 4YZ -0.00108 -0.00003 0.00006 -0.00016 -0.00025 103 13 H 1S 0.00122 0.00036 -0.00043 0.00040 -0.00003 104 2S 0.01613 0.00065 -0.00072 0.00031 -0.00055 105 14 H 1S 0.01843 0.00037 0.00027 -0.00022 0.00120 106 2S 0.03149 0.00050 0.00025 -0.00027 0.00191 107 15 C 1S -0.00008 -0.00012 -0.00002 -0.00014 0.00006 108 2S 0.00239 0.00039 -0.00017 0.00022 -0.00016 109 2PX 0.00163 0.00061 -0.00036 0.00006 -0.00018 110 2PY -0.00665 0.00041 0.00032 0.00037 0.00060 111 2PZ -0.00950 -0.00046 0.00010 0.00008 0.00028 112 3S -0.00106 0.00019 -0.00016 0.00015 -0.00005 113 3PX 0.00087 -0.00003 0.00001 -0.00008 -0.00008 114 3PY 0.00038 0.00019 0.00008 0.00008 0.00047 115 3PZ -0.00579 -0.00064 0.00017 0.00041 0.00022 116 4XX -0.00007 -0.00015 0.00008 0.00009 0.00004 117 4YY 0.00091 0.00010 -0.00004 -0.00002 -0.00004 118 4ZZ -0.00083 0.00005 -0.00003 -0.00005 0.00001 119 4XY 0.00044 -0.00007 0.00004 0.00007 -0.00007 120 4XZ 0.00059 0.00003 -0.00002 -0.00001 -0.00001 121 4YZ 0.00190 -0.00008 0.00001 0.00002 -0.00004 122 16 C 1S -0.00338 -0.00162 0.00022 -0.00023 -0.00002 123 2S 0.00870 0.00330 -0.00083 -0.00033 0.00018 124 2PX 0.00480 0.00826 -0.00306 -0.00303 -0.00041 125 2PY 0.00851 0.00204 -0.00071 -0.00006 0.00017 126 2PZ -0.00700 0.00487 -0.00058 -0.00230 0.00035 127 3S 0.03564 0.00348 -0.00180 0.00058 0.00105 128 3PX -0.00617 0.00265 -0.00114 -0.00098 0.00004 129 3PY 0.01436 0.00071 0.00036 -0.00040 -0.00008 130 3PZ 0.00278 0.00228 -0.00045 -0.00031 0.00123 131 4XX -0.00248 0.00022 -0.00023 -0.00019 -0.00025 132 4YY 0.00139 -0.00022 0.00029 -0.00004 -0.00007 133 4ZZ 0.00166 -0.00017 0.00000 0.00031 0.00019 134 4XY -0.00085 0.00016 0.00010 -0.00009 -0.00012 135 4XZ 0.00046 0.00045 -0.00019 -0.00008 0.00001 136 4YZ -0.00134 0.00002 0.00011 -0.00006 -0.00002 137 17 C 1S -0.01052 -0.00013 -0.00005 -0.00009 0.00035 138 2S 0.02568 0.00010 0.00029 0.00029 -0.00105 139 2PX 0.02687 0.00109 -0.00027 -0.00005 -0.00055 140 2PY -0.01612 -0.00105 0.00149 -0.00034 0.00112 141 2PZ 0.01502 -0.00026 0.00030 -0.00003 -0.00045 142 3S 0.04374 0.00001 0.00145 -0.00047 -0.00361 143 3PX 0.00085 0.00043 -0.00008 0.00006 0.00050 144 3PY -0.02020 -0.00103 0.00143 -0.00020 0.00084 145 3PZ 0.00859 0.00051 -0.00016 0.00003 -0.00131 146 4XX -0.00128 0.00000 0.00009 -0.00002 0.00042 147 4YY 0.00096 0.00002 -0.00004 -0.00003 -0.00016 148 4ZZ -0.00024 0.00001 -0.00008 0.00005 -0.00020 149 4XY -0.00141 0.00020 -0.00006 -0.00007 0.00012 150 4XZ 0.00184 0.00004 -0.00002 0.00000 -0.00013 151 4YZ 0.00045 0.00019 -0.00004 -0.00006 0.00005 152 18 H 1S 0.00017 -0.00056 0.00032 0.00024 0.00012 153 2S -0.00133 -0.00104 0.00053 0.00034 0.00022 154 19 H 1S 0.01347 -0.00133 -0.00024 0.00179 0.00041 155 2S 0.00183 -0.00192 -0.00024 0.00247 0.00143 156 20 H 1S 0.00219 0.00078 -0.00054 0.00009 -0.00067 157 2S -0.01816 0.00116 -0.00083 0.00017 -0.00035 158 21 H 1S -0.00458 0.00015 -0.00010 -0.00016 0.00007 159 2S -0.00251 0.00070 -0.00022 -0.00071 -0.00003 160 22 O 1S 0.00258 -0.00007 -0.00007 0.00004 -0.00036 161 2S -0.00283 0.00028 0.00006 -0.00009 0.00070 162 2PX -0.02079 -0.00028 0.00029 0.00035 0.00165 163 2PY 0.01206 0.00006 -0.00041 -0.00023 0.00008 164 2PZ -0.00824 -0.00002 -0.00012 0.00010 -0.00022 165 3S -0.02366 -0.00008 0.00036 0.00008 0.00299 166 3PX -0.02119 -0.00026 0.00019 0.00019 0.00179 167 3PY 0.00769 0.00001 -0.00036 -0.00009 0.00024 168 3PZ -0.00433 -0.00004 -0.00004 0.00010 -0.00025 169 4XX 0.00162 0.00001 -0.00002 0.00002 -0.00012 170 4YY 0.00147 0.00002 -0.00003 -0.00001 -0.00007 171 4ZZ 0.00038 0.00009 -0.00005 -0.00001 -0.00007 172 4XY -0.00090 -0.00006 0.00006 0.00001 0.00009 173 4XZ 0.00007 0.00000 0.00000 0.00000 -0.00001 174 4YZ 0.00003 0.00004 -0.00003 0.00000 -0.00001 175 23 O 1S 0.00143 0.00023 0.00011 0.00011 0.00015 176 2S -0.00137 -0.00044 -0.00010 0.00019 -0.00030 177 2PX 0.00727 -0.00349 0.00128 0.00175 -0.00039 178 2PY 0.01493 0.00017 -0.00049 -0.00080 0.00003 179 2PZ 0.02851 -0.00069 0.00062 0.00126 -0.00039 180 3S -0.02044 -0.00067 -0.00047 -0.00071 -0.00105 181 3PX -0.00027 -0.00246 0.00078 0.00100 -0.00048 182 3PY 0.01218 0.00014 -0.00037 -0.00044 0.00009 183 3PZ 0.02451 -0.00115 0.00068 0.00118 -0.00040 184 4XX 0.00130 0.00011 0.00001 0.00002 0.00005 185 4YY 0.00019 0.00000 0.00004 0.00006 -0.00002 186 4ZZ 0.00134 -0.00002 -0.00003 0.00008 0.00001 187 4XY 0.00025 0.00017 -0.00007 -0.00007 0.00002 188 4XZ 0.00044 0.00005 0.00000 -0.00003 -0.00001 189 4YZ -0.00126 -0.00003 0.00001 -0.00005 0.00001 31 32 33 34 35 31 4XZ 0.00054 32 4YZ 0.00005 0.00087 33 4 H 1S -0.00626 -0.00649 0.21538 34 2S -0.00422 -0.00597 0.16973 0.15412 35 5 C 1S -0.00067 -0.00016 0.01310 0.01608 2.05399 36 2S 0.00160 -0.00003 -0.02680 -0.02719 -0.06274 37 2PX 0.00060 -0.00013 -0.01741 -0.04658 -0.00266 38 2PY 0.00262 -0.00038 -0.04208 -0.07988 -0.00303 39 2PZ 0.00022 -0.01450 0.00916 0.02215 0.00125 40 3S 0.00289 0.00142 -0.04529 -0.04360 -0.17163 41 3PX 0.00035 -0.00253 -0.00279 -0.01104 0.00291 42 3PY 0.00158 0.00031 -0.02015 -0.03482 0.00439 43 3PZ 0.00046 -0.00902 0.00132 0.00406 -0.00086 44 4XX -0.00003 0.00002 0.00136 0.00287 -0.01737 45 4YY -0.00016 0.00002 0.00145 -0.00152 -0.01751 46 4ZZ -0.00004 -0.00004 0.00116 0.00184 -0.01249 47 4XY -0.00005 -0.00074 0.00832 0.00860 0.00233 48 4XZ 0.00003 0.00002 -0.00015 -0.00061 0.00372 49 4YZ -0.00002 -0.00017 -0.00416 -0.00421 -0.00113 50 6 H 1S -0.00015 0.00416 -0.02168 -0.02569 -0.06201 51 2S -0.00061 0.00421 -0.02569 -0.03235 -0.01602 52 7 C 1S 0.00000 0.00090 -0.00742 -0.01145 0.01211 53 2S 0.00022 -0.00191 0.01688 0.02095 -0.02016 54 2PX -0.00067 -0.00510 0.03258 0.06226 -0.05711 55 2PY 0.00000 -0.00269 0.01824 0.03192 -0.02779 56 2PZ 0.00070 0.00069 -0.01784 -0.03801 0.02907 57 3S -0.00041 -0.00288 0.03415 0.04065 -0.00686 58 3PX -0.00048 -0.00265 0.02743 0.03878 -0.01230 59 3PY -0.00044 -0.00133 0.00583 0.01541 -0.01154 60 3PZ 0.00070 0.00079 -0.01561 -0.02428 0.00604 61 4XX 0.00001 -0.00034 0.00071 0.00142 -0.00364 62 4YY 0.00005 0.00010 -0.00239 -0.00326 0.00124 63 4ZZ 0.00000 0.00037 0.00034 0.00000 0.00076 64 4XY 0.00004 -0.00023 -0.00108 -0.00039 -0.00380 65 4XZ 0.00002 -0.00014 -0.00053 -0.00162 0.00413 66 4YZ -0.00005 -0.00008 0.00044 -0.00015 0.00212 67 8 H 1S 0.00023 0.00093 -0.00964 -0.01680 0.00890 68 2S 0.00028 0.00125 -0.02043 -0.02606 0.00911 69 9 C 1S 0.00061 -0.00069 -0.00260 -0.00310 -0.00191 70 2S -0.00154 0.00117 0.00725 0.01099 0.00368 71 2PX -0.00039 0.00093 0.00100 0.01247 0.00113 72 2PY -0.00115 0.00115 0.00568 0.01171 -0.00363 73 2PZ 0.00691 -0.00302 -0.01910 -0.04000 -0.00519 74 3S -0.00193 0.00231 0.01575 0.01982 0.00679 75 3PX 0.00002 0.00043 -0.00584 0.00005 -0.00107 76 3PY -0.00031 0.00077 0.00704 0.01062 -0.00238 77 3PZ 0.00331 -0.00139 -0.01688 -0.02654 -0.00344 78 4XX 0.00020 -0.00014 -0.00031 -0.00122 -0.00032 79 4YY 0.00016 0.00007 0.00003 -0.00033 -0.00019 80 4ZZ -0.00030 0.00009 0.00002 0.00091 0.00044 81 4XY -0.00002 0.00007 0.00005 0.00053 0.00002 82 4XZ 0.00017 -0.00006 0.00225 0.00340 -0.00005 83 4YZ 0.00015 -0.00013 -0.00044 -0.00114 0.00021 84 10 H 1S 0.00149 -0.00026 0.00203 0.00455 -0.00052 85 2S 0.00172 -0.00157 0.00857 0.01102 -0.00083 86 11 H 1S 0.00097 -0.00062 -0.00675 -0.01821 -0.00036 87 2S 0.00083 -0.00079 -0.01824 -0.03158 0.00013 88 12 C 1S -0.00006 -0.00026 -0.00050 0.00037 -0.00286 89 2S 0.00022 0.00086 0.00019 -0.00330 0.00451 90 2PX -0.00027 0.00047 -0.00053 -0.00453 0.00719 91 2PY 0.00073 -0.00114 0.00082 -0.00098 -0.00107 92 2PZ -0.00001 -0.00028 -0.00092 0.01011 -0.00927 93 3S 0.00059 0.00251 0.00353 -0.00191 0.01127 94 3PX 0.00004 -0.00025 -0.00005 -0.00192 0.00673 95 3PY 0.00089 -0.00138 0.00209 0.00098 -0.00114 96 3PZ -0.00013 -0.00017 -0.00133 0.00537 -0.00894 97 4XX -0.00001 -0.00006 0.00014 0.00068 -0.00105 98 4YY -0.00002 0.00013 -0.00039 -0.00066 0.00023 99 4ZZ 0.00001 -0.00007 0.00058 0.00055 -0.00040 100 4XY 0.00001 -0.00001 -0.00010 0.00030 -0.00024 101 4XZ 0.00000 0.00029 -0.00067 -0.00159 0.00167 102 4YZ 0.00021 -0.00003 -0.00091 -0.00212 0.00024 103 13 H 1S -0.00044 0.00102 -0.00077 -0.00052 0.00362 104 2S -0.00062 0.00046 -0.00017 -0.00038 0.00392 105 14 H 1S -0.00016 -0.00044 0.00317 0.01091 -0.00778 106 2S -0.00022 -0.00219 0.00797 0.01918 -0.01010 107 15 C 1S -0.00009 0.00013 0.00007 -0.00004 -0.00033 108 2S 0.00007 -0.00040 0.00082 0.00193 0.00094 109 2PX 0.00032 -0.00049 0.00088 0.00386 0.00176 110 2PY 0.00040 -0.00057 0.00340 0.00544 -0.00325 111 2PZ -0.00012 0.00054 0.00012 0.00044 0.00007 112 3S 0.00020 -0.00029 -0.00052 0.00094 0.00114 113 3PX 0.00016 -0.00014 -0.00204 -0.00121 -0.00079 114 3PY 0.00010 -0.00026 0.00264 0.00545 -0.00158 115 3PZ -0.00024 0.00057 -0.00164 -0.00227 -0.00090 116 4XX -0.00009 0.00006 -0.00034 -0.00086 -0.00051 117 4YY 0.00007 -0.00004 0.00014 0.00031 0.00036 118 4ZZ 0.00001 -0.00003 0.00046 0.00073 0.00017 119 4XY 0.00000 0.00008 -0.00051 -0.00122 0.00013 120 4XZ 0.00000 -0.00002 0.00013 0.00011 0.00008 121 4YZ -0.00005 0.00011 -0.00037 -0.00042 0.00028 122 16 C 1S -0.00049 0.00119 -0.00395 -0.00581 -0.00168 123 2S 0.00157 -0.00256 0.00909 0.01274 0.00267 124 2PX 0.00165 -0.00365 0.01280 0.02986 0.00576 125 2PY 0.00004 -0.00251 0.00778 0.01540 -0.00357 126 2PZ -0.00001 -0.00257 0.01444 0.01844 0.00137 127 3S 0.00107 -0.00412 0.02238 0.03025 0.00681 128 3PX 0.00105 -0.00065 0.00207 0.00577 0.00140 129 3PY 0.00060 -0.00207 0.00501 0.00910 -0.00273 130 3PZ -0.00041 -0.00165 0.02001 0.02333 0.00395 131 4XX -0.00019 0.00020 -0.00202 -0.00302 0.00021 132 4YY 0.00014 0.00000 0.00006 -0.00010 -0.00014 133 4ZZ -0.00013 -0.00004 0.00127 0.00192 -0.00015 134 4XY 0.00011 -0.00010 0.00027 0.00065 -0.00003 135 4XZ -0.00002 -0.00023 0.00117 0.00279 0.00044 136 4YZ 0.00000 0.00003 0.00017 0.00017 -0.00028 137 17 C 1S -0.00029 0.00006 0.00002 0.00159 -0.00392 138 2S 0.00037 -0.00002 -0.00045 -0.00395 0.00751 139 2PX 0.00065 0.00012 0.00341 -0.00168 0.00801 140 2PY 0.00099 0.00099 0.00194 0.00158 -0.00324 141 2PZ -0.00002 0.00067 -0.00056 -0.00360 0.00350 142 3S 0.00168 -0.00118 -0.00244 -0.01179 0.01321 143 3PX 0.00015 0.00057 0.00348 0.00327 0.00762 144 3PY 0.00073 0.00109 0.00177 0.00187 -0.00249 145 3PZ 0.00020 0.00013 -0.00069 -0.00466 0.00184 146 4XX -0.00009 0.00000 0.00116 0.00263 -0.00216 147 4YY 0.00008 -0.00003 -0.00054 -0.00109 0.00031 148 4ZZ -0.00003 -0.00006 -0.00028 -0.00088 0.00044 149 4XY 0.00001 -0.00014 0.00057 0.00132 -0.00042 150 4XZ 0.00004 -0.00002 0.00001 -0.00067 0.00116 151 4YZ 0.00000 -0.00017 0.00075 0.00118 0.00004 152 18 H 1S -0.00035 0.00030 -0.00175 -0.00413 -0.00206 153 2S -0.00047 0.00064 -0.00420 -0.00746 -0.00382 154 19 H 1S 0.00013 -0.00001 -0.00005 0.00175 -0.00016 155 2S -0.00097 0.00124 0.00583 0.00720 0.00076 156 20 H 1S -0.00002 -0.00092 -0.00009 -0.00029 0.00207 157 2S -0.00014 -0.00034 0.00166 0.00127 0.00134 158 21 H 1S 0.00008 -0.00005 0.00138 0.00275 0.00087 159 2S 0.00028 -0.00037 0.00331 0.00528 0.00145 160 22 O 1S 0.00004 -0.00003 -0.00105 -0.00271 0.00129 161 2S -0.00009 -0.00015 0.00251 0.00670 -0.00361 162 2PX -0.00070 -0.00064 0.00234 0.00932 -0.01063 163 2PY -0.00050 0.00003 -0.00018 0.00689 0.00086 164 2PZ 0.00028 -0.00060 -0.00147 -0.00486 -0.00099 165 3S -0.00029 0.00101 0.00743 0.01532 -0.00374 166 3PX -0.00054 -0.00016 0.00278 0.00864 -0.00721 167 3PY -0.00050 0.00015 -0.00017 0.00506 0.00040 168 3PZ 0.00017 -0.00071 -0.00077 -0.00295 -0.00208 169 4XX -0.00001 -0.00005 -0.00031 -0.00063 0.00008 170 4YY 0.00000 -0.00007 -0.00014 0.00010 -0.00032 171 4ZZ 0.00002 -0.00011 0.00015 0.00015 -0.00026 172 4XY -0.00002 0.00001 0.00012 0.00044 -0.00039 173 4XZ 0.00001 -0.00001 0.00001 -0.00010 -0.00007 174 4YZ 0.00000 -0.00006 0.00010 0.00010 -0.00005 175 23 O 1S 0.00008 -0.00035 0.00193 0.00380 -0.00024 176 2S -0.00025 0.00056 -0.00321 -0.00777 0.00092 177 2PX -0.00157 0.00235 -0.01312 -0.02874 -0.00243 178 2PY -0.00030 0.00055 0.00091 0.00674 0.00231 179 2PZ -0.00023 0.00099 -0.00622 -0.00653 -0.00027 180 3S 0.00000 0.00266 -0.01666 -0.02493 0.00043 181 3PX -0.00090 0.00222 -0.01378 -0.02486 -0.00239 182 3PY -0.00023 0.00028 0.00189 0.00629 0.00202 183 3PZ -0.00033 0.00080 -0.00519 -0.00705 -0.00035 184 4XX 0.00001 -0.00018 0.00089 0.00109 -0.00004 185 4YY 0.00000 -0.00009 0.00023 0.00013 0.00003 186 4ZZ -0.00005 -0.00003 0.00045 0.00074 0.00027 187 4XY 0.00004 -0.00012 0.00071 0.00157 0.00008 188 4XZ -0.00001 -0.00002 0.00014 0.00023 0.00003 189 4YZ 0.00001 0.00001 0.00006 -0.00002 -0.00002 36 37 38 39 40 36 2S 0.32469 37 2PX -0.00112 0.38944 38 2PY 0.00582 -0.00526 0.42584 39 2PZ 0.00232 -0.02647 0.00358 0.35073 40 3S 0.26593 0.00433 -0.02339 -0.00598 0.27551 41 3PX 0.00557 0.15541 0.00884 0.04144 -0.01156 42 3PY -0.02373 0.01484 0.13742 -0.00297 -0.01846 43 3PZ -0.00242 0.04229 -0.00239 0.21445 0.00072 44 4XX -0.00269 -0.00046 -0.01452 -0.00068 -0.00044 45 4YY -0.00161 0.00371 0.01152 -0.00164 -0.00254 46 4ZZ -0.01264 0.00009 -0.00391 0.00081 -0.00856 47 4XY -0.00445 -0.01119 0.00342 0.01229 -0.00632 48 4XZ -0.00758 -0.00067 0.00847 -0.00070 -0.00738 49 4YZ 0.00230 0.01235 -0.00178 0.00676 0.00222 50 6 H 1S 0.11618 0.19311 -0.14939 -0.09748 0.11509 51 2S 0.03021 0.17512 -0.12964 -0.08743 0.04511 52 7 C 1S -0.02356 0.05006 0.02634 -0.02634 0.02207 53 2S 0.03691 -0.09925 -0.05850 0.05308 0.00063 54 2PX 0.11885 -0.19580 -0.12580 0.12681 0.11299 55 2PY 0.05337 -0.09790 -0.05293 0.05239 0.09555 56 2PZ -0.06311 0.12585 0.06416 -0.01451 -0.02446 57 3S 0.02054 -0.11489 -0.03209 0.06011 -0.05100 58 3PX 0.03084 -0.07737 -0.06443 0.05434 0.02620 59 3PY 0.02425 -0.04438 -0.00918 0.02359 0.01732 60 3PZ -0.01640 0.04533 0.03223 -0.01016 0.00720 61 4XX 0.00663 0.00335 -0.00614 0.00717 0.00750 62 4YY -0.00251 0.00170 0.00921 -0.00090 -0.00649 63 4ZZ -0.00225 0.00092 -0.00033 -0.00928 0.00131 64 4XY 0.00733 -0.00733 0.00315 0.00627 0.00649 65 4XZ -0.00795 0.00843 0.00588 0.00268 -0.00799 66 4YZ -0.00413 0.00655 -0.00137 0.00085 -0.00299 67 8 H 1S -0.01774 0.01759 0.03275 -0.01020 -0.06392 68 2S -0.01736 0.02912 0.05998 -0.01689 -0.05682 69 9 C 1S 0.00372 0.00216 0.00181 0.01473 0.00367 70 2S -0.00597 -0.00780 -0.00423 -0.03305 -0.01587 71 2PX -0.00319 -0.00813 -0.00456 -0.02088 -0.00202 72 2PY 0.00781 -0.01989 -0.00818 -0.00039 0.01739 73 2PZ 0.00797 0.01741 0.01304 0.05454 0.05674 74 3S -0.01569 -0.01125 -0.01141 -0.07430 -0.03267 75 3PX -0.00030 0.00198 0.00526 -0.00606 -0.00128 76 3PY 0.00678 -0.02261 -0.00458 -0.01043 0.01654 77 3PZ 0.00583 0.00896 0.01291 0.03048 0.02780 78 4XX 0.00050 0.00081 0.00002 0.00314 0.00228 79 4YY 0.00030 -0.00059 0.00139 -0.00208 0.00139 80 4ZZ -0.00070 -0.00032 -0.00223 -0.00034 -0.00255 81 4XY 0.00021 -0.00096 -0.00104 -0.00102 0.00070 82 4XZ 0.00021 -0.00115 0.00043 -0.00305 -0.00021 83 4YZ -0.00089 0.00135 -0.00028 0.00108 0.00021 84 10 H 1S 0.00081 -0.00547 -0.00258 -0.00345 0.01513 85 2S 0.00162 0.00292 -0.00739 0.01825 0.01419 86 11 H 1S 0.00001 0.00870 0.00134 0.02059 0.01201 87 2S -0.00263 0.02490 0.00356 0.03953 0.00982 88 12 C 1S 0.00491 -0.00394 -0.00194 0.01042 0.00839 89 2S -0.01372 0.01096 0.00488 -0.02665 -0.00539 90 2PX -0.01974 0.01276 0.00917 -0.01297 -0.02893 91 2PY 0.00356 -0.00155 0.00198 0.00268 -0.00562 92 2PZ 0.02515 -0.03431 -0.00677 0.01257 0.00290 93 3S -0.01691 0.00807 -0.00016 -0.06511 0.01165 94 3PX -0.00961 0.00504 0.01306 0.00290 -0.01327 95 3PY 0.00664 -0.00257 0.00009 0.02277 0.01025 96 3PZ 0.01631 -0.03118 0.00306 0.01015 -0.00815 97 4XX 0.00171 -0.00107 -0.00097 0.00208 0.00165 98 4YY -0.00101 0.00129 0.00139 -0.00355 -0.00237 99 4ZZ 0.00032 -0.00213 -0.00212 0.00211 0.00058 100 4XY 0.00067 -0.00010 0.00030 0.00027 0.00115 101 4XZ -0.00388 0.00559 0.00301 -0.00749 -0.00419 102 4YZ -0.00091 0.00289 0.00141 0.00075 0.00018 103 13 H 1S -0.00996 0.00479 0.00458 -0.02002 -0.01807 104 2S -0.00964 0.01946 -0.00110 -0.00759 -0.01877 105 14 H 1S 0.01910 -0.02452 -0.01325 0.01590 0.02228 106 2S 0.02765 -0.03613 -0.01877 0.05425 0.03300 107 15 C 1S 0.00022 -0.00127 -0.00138 -0.00008 0.00294 108 2S -0.00182 0.00458 0.00076 0.00212 -0.00679 109 2PX -0.00336 0.00675 0.00272 0.00193 -0.01867 110 2PY 0.00535 -0.00857 -0.00410 0.00691 0.02007 111 2PZ 0.00034 -0.00475 -0.00064 -0.00843 -0.00643 112 3S -0.00173 0.00627 0.01145 -0.00355 -0.00698 113 3PX 0.00128 -0.00098 0.00584 0.00095 -0.00146 114 3PY 0.00366 -0.00613 -0.00228 0.00327 -0.00220 115 3PZ 0.00153 -0.00805 -0.00166 -0.00582 0.00814 116 4XX 0.00112 -0.00221 -0.00111 -0.00006 0.00401 117 4YY -0.00095 0.00174 0.00033 0.00072 0.00021 118 4ZZ -0.00024 0.00072 0.00013 -0.00054 -0.00434 119 4XY -0.00066 0.00062 0.00043 -0.00103 0.00108 120 4XZ -0.00028 0.00060 -0.00024 0.00059 0.00090 121 4YZ -0.00035 0.00029 0.00044 -0.00131 -0.00368 122 16 C 1S 0.00294 -0.01059 0.00237 -0.01214 0.00539 123 2S -0.00444 0.02341 -0.00465 0.03134 -0.00633 124 2PX -0.01037 0.03006 -0.01241 0.03324 -0.04539 125 2PY 0.00849 -0.00865 -0.00674 0.02061 0.00589 126 2PZ -0.00048 0.01259 -0.00453 0.02027 -0.01964 127 3S -0.01184 0.04292 -0.01454 0.05523 -0.02638 128 3PX -0.00554 0.00596 -0.00609 -0.00386 -0.00509 129 3PY 0.00758 0.00095 -0.00160 0.02972 0.00605 130 3PZ -0.00339 0.00372 -0.01616 0.01276 -0.01419 131 4XX -0.00060 -0.00207 -0.00186 -0.00286 0.00019 132 4YY 0.00045 0.00134 0.00159 0.00180 0.00041 133 4ZZ 0.00029 -0.00020 -0.00044 0.00042 0.00043 134 4XY 0.00053 0.00069 0.00003 0.00188 0.00082 135 4XZ -0.00051 0.00218 -0.00080 0.00282 -0.00418 136 4YZ 0.00055 -0.00079 0.00062 -0.00014 0.00111 137 17 C 1S 0.00657 -0.01416 -0.00338 -0.00130 0.01390 138 2S -0.01603 0.03444 0.00884 0.00307 -0.02868 139 2PX -0.02325 0.02212 0.00400 -0.01171 -0.01713 140 2PY 0.00752 -0.01292 -0.00277 0.00086 0.01149 141 2PZ -0.00504 0.01519 0.00366 -0.01803 -0.02251 142 3S -0.02471 0.07866 0.00590 0.03273 -0.01083 143 3PX -0.00710 -0.00376 -0.00155 -0.01715 0.00032 144 3PY 0.00772 -0.02094 -0.00353 -0.01166 0.01413 145 3PZ -0.00857 0.02976 -0.01151 -0.00690 -0.00387 146 4XX 0.00451 -0.01137 -0.00446 -0.00005 -0.00039 147 4YY -0.00124 0.00408 0.00166 0.00115 -0.00059 148 4ZZ -0.00170 0.00468 0.00074 0.00096 0.00211 149 4XY 0.00099 -0.00144 -0.00104 0.00159 0.00185 150 4XZ -0.00240 0.00351 0.00099 0.00030 -0.00328 151 4YZ 0.00011 -0.00003 -0.00097 0.00226 -0.00043 152 18 H 1S 0.00422 -0.00883 -0.00333 -0.00039 0.01976 153 2S 0.00747 -0.01736 -0.00406 -0.00176 0.03091 154 19 H 1S 0.00007 -0.00104 -0.00174 0.00277 0.00703 155 2S -0.00152 -0.01463 -0.00842 -0.02330 0.00376 156 20 H 1S -0.00664 0.01538 0.00152 0.01475 0.00526 157 2S -0.00536 0.01006 -0.00862 -0.00282 0.01677 158 21 H 1S -0.00076 0.00176 0.00108 -0.00306 -0.01791 159 2S -0.00189 0.00649 -0.00011 0.00017 -0.03063 160 22 O 1S -0.00334 0.00786 0.00278 0.00033 -0.00221 161 2S 0.00747 -0.01419 -0.00733 0.00296 -0.00157 162 2PX 0.02737 -0.04397 -0.01897 0.01279 0.04393 163 2PY 0.00524 -0.00445 0.00058 -0.00379 -0.05515 164 2PZ -0.00132 0.00185 -0.00260 0.01763 0.07130 165 3S 0.01798 -0.06140 -0.01306 -0.01752 0.01686 166 3PX 0.02157 -0.04381 -0.01195 0.00240 0.03509 167 3PY 0.00458 -0.00854 -0.00104 -0.00456 -0.03691 168 3PZ 0.00061 0.00325 -0.00273 0.01950 0.05325 169 4XX -0.00081 0.00286 0.00050 0.00080 -0.00013 170 4YY -0.00013 0.00122 -0.00003 0.00110 -0.00358 171 4ZZ -0.00067 0.00185 -0.00051 0.00169 -0.00017 172 4XY 0.00135 -0.00209 -0.00059 0.00030 0.00090 173 4XZ -0.00009 0.00035 0.00002 0.00010 0.00119 174 4YZ -0.00011 0.00024 -0.00034 0.00089 0.00220 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 -0.02629 0.03244 178 2PY -0.00158 0.00439 -0.00069 -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 -0.00020 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 41 42 43 44 45 41 3PX 0.07833 42 3PY 0.00832 0.05822 43 3PZ 0.04665 -0.00033 0.14297 44 4XX -0.00008 -0.00361 -0.00014 0.00099 45 4YY 0.00138 0.00281 -0.00047 -0.00040 0.00088 46 4ZZ -0.00048 0.00002 0.00036 0.00026 0.00001 47 4XY -0.00185 0.00037 0.00564 -0.00007 0.00004 48 4XZ -0.00002 0.00265 -0.00025 -0.00024 0.00032 49 4YZ 0.00613 -0.00023 0.00633 0.00013 -0.00001 50 6 H 1S 0.06152 -0.04591 -0.03080 0.00471 -0.00243 51 2S 0.05296 -0.02970 -0.02556 0.00480 -0.00209 52 7 C 1S -0.00300 0.00578 0.00119 -0.00322 0.00122 53 2S -0.01847 -0.00514 0.01022 0.00608 -0.00296 54 2PX -0.07618 -0.07674 0.04431 -0.00295 -0.00350 55 2PY -0.03890 0.00697 0.02135 0.00678 -0.01117 56 2PZ 0.02956 0.04433 -0.00187 -0.00629 0.00190 57 3S -0.00728 0.00340 0.00617 0.00624 -0.00265 58 3PX -0.02691 -0.03342 0.01916 -0.00074 -0.00166 59 3PY -0.00861 0.00277 0.00598 0.00276 -0.00413 60 3PZ 0.00471 0.01835 -0.00293 -0.00319 0.00098 61 4XX 0.00228 -0.00270 0.00575 0.00029 -0.00030 62 4YY 0.00150 0.00159 -0.00086 -0.00058 0.00076 63 4ZZ -0.00198 0.00107 -0.00570 -0.00001 -0.00023 64 4XY -0.00248 -0.00028 0.00268 -0.00034 0.00001 65 4XZ 0.00487 0.00382 0.00310 0.00008 0.00011 66 4YZ 0.00233 0.00048 0.00109 -0.00011 0.00003 67 8 H 1S 0.01713 -0.00175 -0.00985 -0.00300 0.00670 68 2S 0.01818 0.00305 -0.01093 -0.00465 0.00698 69 9 C 1S 0.00351 0.00167 0.01063 0.00014 -0.00015 70 2S -0.00533 -0.00777 -0.02544 -0.00021 0.00033 71 2PX -0.01182 -0.01018 -0.01574 -0.00002 -0.00053 72 2PY -0.01509 -0.00490 -0.00274 0.00142 -0.00132 73 2PZ 0.00183 0.02801 0.05488 0.00026 0.00036 74 3S -0.01322 -0.01648 -0.05266 -0.00091 0.00145 75 3PX -0.00143 -0.00203 -0.00448 -0.00014 -0.00009 76 3PY -0.01529 -0.00002 -0.00960 0.00101 -0.00154 77 3PZ 0.00122 0.01597 0.03003 -0.00012 0.00037 78 4XX 0.00014 0.00076 0.00281 0.00005 0.00002 79 4YY -0.00039 0.00137 -0.00155 -0.00005 -0.00007 80 4ZZ 0.00010 -0.00190 -0.00051 0.00007 0.00001 81 4XY -0.00108 -0.00107 -0.00064 0.00003 0.00001 82 4XZ -0.00075 -0.00030 -0.00214 0.00001 -0.00010 83 4YZ 0.00007 0.00099 0.00108 0.00003 -0.00006 84 10 H 1S -0.01064 -0.00083 0.00122 0.00036 -0.00043 85 2S -0.00283 -0.00167 0.01613 0.00065 -0.00072 86 11 H 1S 0.00478 0.01096 0.01843 0.00037 0.00027 87 2S 0.01520 0.01482 0.03149 0.00050 0.00025 88 12 C 1S -0.00318 -0.00113 0.01127 -0.00015 0.00034 89 2S -0.00001 0.00898 -0.02178 -0.00052 -0.00114 90 2PX 0.01281 0.02071 -0.01342 -0.00066 -0.00128 91 2PY 0.00754 0.00153 0.00294 -0.00058 0.00073 92 2PZ -0.00237 -0.03506 0.01455 0.00024 0.00250 93 3S -0.01143 0.01491 -0.04493 -0.00042 -0.00226 94 3PX 0.00630 0.01216 -0.00041 -0.00070 -0.00046 95 3PY 0.00392 0.00265 0.01611 -0.00007 -0.00015 96 3PZ -0.00007 -0.01372 0.00451 0.00068 0.00108 97 4XX -0.00022 -0.00175 0.00164 0.00003 0.00004 98 4YY 0.00038 -0.00018 -0.00209 -0.00017 0.00028 99 4ZZ -0.00050 0.00081 0.00075 0.00029 -0.00026 100 4XY -0.00051 -0.00075 0.00043 0.00002 0.00004 101 4XZ 0.00208 0.00245 -0.00392 0.00008 0.00005 102 4YZ 0.00085 0.00186 0.00097 -0.00009 0.00014 103 13 H 1S 0.00667 0.00324 -0.01408 0.00021 -0.00052 104 2S 0.01466 0.00113 -0.00158 0.00100 -0.00034 105 14 H 1S -0.01307 -0.02351 0.01038 0.00038 0.00035 106 2S -0.01583 -0.02964 0.03483 -0.00001 0.00021 107 15 C 1S -0.00201 -0.00102 -0.00008 -0.00012 -0.00002 108 2S 0.00405 0.00317 0.00239 0.00039 -0.00017 109 2PX 0.00882 0.00791 0.00163 0.00061 -0.00036 110 2PY -0.01209 -0.00373 0.00665 -0.00041 -0.00032 111 2PZ -0.00182 0.00068 -0.00950 -0.00046 0.00010 112 3S 0.00410 0.00691 -0.00106 0.00019 -0.00016 113 3PX 0.00038 0.00359 0.00087 -0.00003 0.00001 114 3PY 0.00048 -0.00362 -0.00038 -0.00019 -0.00008 115 3PZ -0.00785 -0.00246 -0.00579 -0.00064 0.00017 116 4XX -0.00227 -0.00133 -0.00007 -0.00015 0.00008 117 4YY 0.00061 0.00003 0.00091 0.00010 -0.00004 118 4ZZ 0.00182 0.00098 -0.00083 0.00005 -0.00003 119 4XY -0.00060 0.00137 -0.00044 0.00007 -0.00004 120 4XZ -0.00006 -0.00039 0.00059 0.00003 -0.00002 121 4YZ 0.00207 0.00065 -0.00190 0.00008 -0.00001 122 16 C 1S -0.00568 0.00374 -0.01052 -0.00013 -0.00005 123 2S 0.01242 -0.00581 0.02568 0.00010 0.00029 124 2PX 0.03231 -0.01740 0.02687 0.00109 -0.00027 125 2PY 0.00065 -0.00084 0.01612 0.00105 -0.00149 126 2PZ 0.01502 -0.00315 0.01502 -0.00026 0.00030 127 3S 0.02536 -0.02311 0.04374 0.00001 0.00145 128 3PX 0.00169 -0.00529 0.00085 0.00043 -0.00008 129 3PY 0.00843 0.00402 0.02020 0.00103 -0.00143 130 3PZ 0.00784 -0.00979 0.00859 0.00051 -0.00016 131 4XX -0.00234 0.00010 -0.00128 0.00000 0.00009 132 4YY 0.00179 0.00105 0.00096 0.00002 -0.00004 133 4ZZ -0.00010 -0.00091 -0.00024 0.00001 -0.00008 134 4XY 0.00030 -0.00037 0.00141 -0.00020 0.00006 135 4XZ 0.00265 -0.00156 0.00184 0.00004 -0.00002 136 4YZ -0.00044 0.00019 -0.00045 -0.00019 0.00004 137 17 C 1S -0.01498 -0.00639 -0.00338 -0.00162 0.00022 138 2S 0.03186 0.01123 0.00870 0.00330 -0.00083 139 2PX 0.01618 0.02648 0.00480 0.00826 -0.00306 140 2PY -0.00895 -0.00558 -0.00851 -0.00204 0.00071 141 2PZ 0.01669 0.00822 -0.00700 0.00487 -0.00058 142 3S 0.04875 0.02559 0.03564 0.00348 -0.00180 143 3PX -0.00234 0.00314 -0.00617 0.00265 -0.00114 144 3PY -0.01139 0.00000 -0.01436 -0.00071 -0.00036 145 3PZ 0.01214 0.00338 0.00278 0.00228 -0.00045 146 4XX -0.00262 -0.00208 -0.00248 0.00022 -0.00023 147 4YY 0.00100 -0.00002 0.00139 -0.00022 0.00029 148 4ZZ 0.00034 0.00072 0.00166 -0.00017 0.00000 149 4XY -0.00106 -0.00145 0.00085 -0.00016 -0.00010 150 4XZ 0.00253 0.00303 0.00046 0.00045 -0.00019 151 4YZ 0.00067 -0.00007 0.00134 -0.00002 -0.00011 152 18 H 1S -0.01024 -0.00642 0.00017 -0.00056 0.00032 153 2S -0.01777 -0.00905 -0.00133 -0.00104 0.00053 154 19 H 1S -0.00302 -0.00240 0.00219 0.00078 -0.00054 155 2S -0.01070 -0.00493 -0.01816 0.00116 -0.00083 156 20 H 1S 0.00453 0.00153 0.01347 -0.00133 -0.00024 157 2S -0.00796 -0.00318 0.00183 -0.00192 -0.00024 158 21 H 1S 0.00645 0.00456 -0.00458 0.00015 -0.00010 159 2S 0.01431 0.00635 -0.00251 0.00070 -0.00022 160 22 O 1S 0.00310 0.00642 0.00143 0.00023 0.00011 161 2S -0.00164 -0.01457 -0.00137 -0.00044 -0.00010 162 2PX -0.02979 -0.03404 0.00727 -0.00349 0.00128 163 2PY 0.02879 0.00124 -0.01493 -0.00017 0.00049 164 2PZ -0.03277 -0.01418 0.02851 -0.00069 0.00062 165 3S -0.02939 -0.02592 -0.02044 -0.00067 -0.00047 166 3PX -0.02876 -0.02476 -0.00027 -0.00246 0.00078 167 3PY 0.01709 -0.00124 -0.01218 -0.00014 0.00037 168 3PZ -0.02253 -0.01261 0.02451 -0.00115 0.00068 169 4XX 0.00134 0.00019 0.00130 0.00011 0.00001 170 4YY 0.00235 0.00061 0.00019 0.00000 0.00004 171 4ZZ 0.00067 0.00030 0.00134 -0.00002 -0.00003 172 4XY -0.00078 -0.00127 -0.00025 -0.00017 0.00007 173 4XZ -0.00051 0.00004 0.00044 0.00005 0.00000 174 4YZ -0.00090 -0.00051 0.00126 0.00003 -0.00001 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 -0.00974 -0.01206 -0.00006 0.00041 179 2PZ 0.00024 -0.00280 -0.00824 -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 0.01927 -0.00640 -0.00769 -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 46 47 48 49 50 46 4ZZ 0.00081 47 4XY 0.00014 0.00146 48 4XZ 0.00007 0.00026 0.00054 49 4YZ -0.00017 -0.00040 -0.00005 0.00087 50 6 H 1S -0.00321 -0.01271 -0.00626 0.00649 0.21538 51 2S -0.00026 -0.01187 -0.00422 0.00597 0.16973 52 7 C 1S 0.00009 -0.00386 0.00267 0.00200 0.01153 53 2S -0.00022 0.00691 -0.00543 -0.00371 -0.02361 54 2PX -0.00026 0.00739 -0.00547 -0.00626 -0.04767 55 2PY 0.00015 -0.00305 -0.00522 0.00158 0.00025 56 2PZ 0.00805 -0.00643 -0.00392 -0.00181 0.02426 57 3S -0.00102 0.00935 -0.00367 -0.00351 -0.04966 58 3PX 0.00085 0.00372 -0.00209 -0.00301 -0.02254 59 3PY -0.00082 -0.00062 -0.00151 0.00103 -0.00605 60 3PZ 0.00313 -0.00337 -0.00186 -0.00132 0.01017 61 4XX -0.00028 -0.00008 -0.00013 0.00056 0.00463 62 4YY -0.00007 0.00035 0.00037 -0.00019 -0.00418 63 4ZZ 0.00028 -0.00057 -0.00008 -0.00022 0.00250 64 4XY -0.00018 0.00027 -0.00013 -0.00012 -0.00349 65 4XZ 0.00018 0.00003 0.00034 0.00039 -0.00128 66 4YZ 0.00037 -0.00013 -0.00014 0.00008 0.00187 67 8 H 1S -0.00057 0.00499 0.00188 -0.00258 -0.02042 68 2S -0.00099 0.00307 0.00313 -0.00152 -0.02128 69 9 C 1S -0.00040 0.00001 -0.00006 0.00026 -0.00050 70 2S 0.00070 0.00031 0.00022 -0.00086 0.00019 71 2PX 0.00075 0.00049 -0.00027 -0.00047 -0.00053 72 2PY -0.00016 -0.00034 -0.00073 -0.00114 -0.00082 73 2PZ -0.00095 -0.00106 -0.00001 0.00028 -0.00092 74 3S 0.00117 0.00030 0.00059 -0.00251 0.00353 75 3PX 0.00018 0.00010 0.00004 0.00025 -0.00005 76 3PY 0.00024 -0.00036 -0.00089 -0.00138 -0.00209 77 3PZ -0.00058 -0.00103 -0.00013 0.00017 -0.00133 78 4XX -0.00007 -0.00004 -0.00001 0.00006 0.00014 79 4YY 0.00004 0.00005 -0.00002 -0.00013 -0.00039 80 4ZZ -0.00001 -0.00007 0.00001 0.00007 0.00058 81 4XY -0.00004 0.00002 -0.00001 -0.00001 0.00010 82 4XZ 0.00006 0.00020 0.00000 -0.00029 -0.00067 83 4YZ 0.00016 -0.00025 -0.00021 -0.00003 0.00091 84 10 H 1S 0.00040 0.00003 -0.00044 -0.00102 -0.00077 85 2S 0.00031 0.00055 -0.00062 -0.00046 -0.00017 86 11 H 1S -0.00022 -0.00120 -0.00016 0.00044 0.00317 87 2S -0.00027 -0.00191 -0.00022 0.00219 0.00797 88 12 C 1S -0.00141 0.00071 0.00061 0.00069 -0.00260 89 2S 0.00253 -0.00161 -0.00154 -0.00117 0.00725 90 2PX 0.00289 -0.00094 -0.00039 -0.00093 0.00100 91 2PY -0.00080 0.00169 0.00115 0.00115 -0.00568 92 2PZ -0.00639 0.00387 0.00691 0.00302 -0.01910 93 3S 0.00336 -0.00309 -0.00193 -0.00231 0.01575 94 3PX 0.00130 0.00006 0.00002 -0.00043 -0.00584 95 3PY -0.00044 0.00167 0.00031 0.00077 -0.00704 96 3PZ -0.00365 0.00265 0.00331 0.00139 -0.01688 97 4XX -0.00023 0.00010 0.00020 0.00014 -0.00031 98 4YY -0.00002 0.00003 0.00016 -0.00007 0.00003 99 4ZZ 0.00012 0.00002 -0.00030 -0.00009 0.00002 100 4XY -0.00010 0.00004 0.00002 0.00007 -0.00005 101 4XZ 0.00009 -0.00032 0.00017 0.00006 0.00225 102 4YZ 0.00014 -0.00002 -0.00015 -0.00013 0.00044 103 13 H 1S 0.00024 -0.00058 0.00149 0.00026 0.00203 104 2S -0.00046 -0.00055 0.00172 0.00157 0.00857 105 14 H 1S -0.00225 0.00134 0.00097 0.00062 -0.00675 106 2S -0.00237 0.00304 0.00083 0.00079 -0.01824 107 15 C 1S -0.00014 -0.00006 -0.00009 -0.00013 0.00007 108 2S 0.00022 0.00016 0.00007 0.00040 0.00082 109 2PX 0.00006 0.00018 0.00032 0.00049 0.00088 110 2PY -0.00037 0.00060 -0.00040 -0.00057 -0.00340 111 2PZ 0.00008 -0.00028 -0.00012 -0.00054 0.00012 112 3S 0.00015 0.00005 0.00020 0.00029 -0.00052 113 3PX -0.00008 0.00008 0.00016 0.00014 -0.00204 114 3PY -0.00008 0.00047 -0.00010 -0.00026 -0.00264 115 3PZ 0.00041 -0.00022 -0.00024 -0.00057 -0.00164 116 4XX 0.00009 -0.00004 -0.00009 -0.00006 -0.00034 117 4YY -0.00002 0.00004 0.00007 0.00004 0.00014 118 4ZZ -0.00005 -0.00001 0.00001 0.00003 0.00046 119 4XY -0.00007 -0.00007 0.00000 0.00008 0.00051 120 4XZ -0.00001 0.00001 0.00000 0.00002 0.00013 121 4YZ -0.00002 -0.00004 0.00005 0.00011 0.00037 122 16 C 1S -0.00009 -0.00035 -0.00029 -0.00006 0.00002 123 2S 0.00029 0.00105 0.00037 0.00002 -0.00045 124 2PX -0.00005 0.00055 0.00065 -0.00012 0.00341 125 2PY 0.00034 0.00112 -0.00099 0.00099 -0.00194 126 2PZ -0.00003 0.00045 -0.00002 -0.00067 -0.00056 127 3S -0.00047 0.00361 0.00168 0.00118 -0.00244 128 3PX 0.00006 -0.00050 0.00015 -0.00057 0.00348 129 3PY 0.00020 0.00084 -0.00073 0.00109 -0.00177 130 3PZ 0.00003 0.00131 0.00020 -0.00013 -0.00069 131 4XX -0.00002 -0.00042 -0.00009 0.00000 0.00116 132 4YY -0.00003 0.00016 0.00008 0.00003 -0.00054 133 4ZZ 0.00005 0.00020 -0.00003 0.00006 -0.00028 134 4XY 0.00007 0.00012 -0.00001 -0.00014 -0.00057 135 4XZ 0.00000 0.00013 0.00004 0.00002 0.00001 136 4YZ 0.00006 0.00005 0.00000 -0.00017 -0.00075 137 17 C 1S -0.00023 0.00002 -0.00049 -0.00119 -0.00395 138 2S -0.00033 -0.00018 0.00157 0.00256 0.00909 139 2PX -0.00303 0.00041 0.00165 0.00365 0.01280 140 2PY 0.00006 0.00017 -0.00004 -0.00251 -0.00778 141 2PZ -0.00230 -0.00035 -0.00001 0.00257 0.01444 142 3S 0.00058 -0.00105 0.00107 0.00412 0.02238 143 3PX -0.00098 -0.00004 0.00105 0.00065 0.00207 144 3PY 0.00040 -0.00008 -0.00060 -0.00207 -0.00501 145 3PZ -0.00031 -0.00123 -0.00041 0.00165 0.02001 146 4XX -0.00019 0.00025 -0.00019 -0.00020 -0.00202 147 4YY -0.00004 0.00007 0.00014 0.00000 0.00006 148 4ZZ 0.00031 -0.00019 -0.00013 0.00004 0.00127 149 4XY 0.00009 -0.00012 -0.00011 -0.00010 -0.00027 150 4XZ -0.00008 -0.00001 -0.00002 0.00023 0.00117 151 4YZ 0.00006 -0.00002 0.00000 0.00003 -0.00017 152 18 H 1S 0.00024 -0.00012 -0.00035 -0.00030 -0.00175 153 2S 0.00034 -0.00022 -0.00047 -0.00064 -0.00420 154 19 H 1S 0.00009 0.00067 -0.00002 0.00092 -0.00009 155 2S 0.00017 0.00035 -0.00014 0.00034 0.00166 156 20 H 1S 0.00179 -0.00041 0.00013 0.00001 -0.00005 157 2S 0.00247 -0.00143 -0.00097 -0.00124 0.00583 158 21 H 1S -0.00016 -0.00007 0.00008 0.00005 0.00138 159 2S -0.00071 0.00003 0.00028 0.00037 0.00331 160 22 O 1S 0.00011 -0.00015 0.00008 0.00035 0.00193 161 2S 0.00019 0.00030 -0.00025 -0.00056 -0.00321 162 2PX 0.00175 0.00039 -0.00157 -0.00235 -0.01312 163 2PY 0.00080 0.00003 0.00030 0.00055 -0.00091 164 2PZ 0.00126 0.00039 -0.00023 -0.00099 -0.00622 165 3S -0.00071 0.00105 0.00000 -0.00266 -0.01666 166 3PX 0.00100 0.00048 -0.00090 -0.00222 -0.01378 167 3PY 0.00044 0.00009 0.00023 0.00028 -0.00189 168 3PZ 0.00118 0.00040 -0.00033 -0.00080 -0.00519 169 4XX 0.00002 -0.00005 0.00001 0.00018 0.00089 170 4YY 0.00006 0.00002 0.00000 0.00009 0.00023 171 4ZZ 0.00008 -0.00001 -0.00005 0.00003 0.00045 172 4XY 0.00007 0.00002 -0.00004 -0.00012 -0.00071 173 4XZ -0.00003 0.00001 -0.00001 0.00002 0.00014 174 4YZ 0.00005 0.00001 -0.00001 0.00001 -0.00006 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 0.00016 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 51 52 53 54 55 51 2S 0.15412 52 7 C 1S 0.01520 2.05302 53 2S -0.02314 -0.05098 0.30961 54 2PX -0.08514 0.00174 -0.00240 0.38956 55 2PY 0.00752 0.00479 -0.00152 -0.00081 0.41078 56 2PZ 0.04789 0.00053 0.00560 -0.00211 0.00224 57 3S -0.04539 -0.22033 0.29752 -0.02906 0.00405 58 3PX -0.03500 0.00086 0.00287 0.15939 -0.00329 59 3PY -0.00409 -0.02008 0.00340 -0.01136 0.15884 60 3PZ 0.01862 0.00294 -0.00336 0.01464 0.00040 61 4XX 0.00244 -0.01384 -0.00697 0.00129 0.00956 62 4YY -0.00410 -0.01739 0.00095 0.00098 -0.02307 63 4ZZ 0.00328 -0.01367 -0.00693 -0.00189 0.00955 64 4XY -0.00492 0.00011 -0.00017 0.01161 0.00131 65 4XZ 0.00132 0.00002 -0.00014 -0.01384 -0.00038 66 4YZ 0.00275 0.00001 0.00024 -0.00075 -0.00173 67 8 H 1S -0.02513 -0.05609 0.10545 0.00615 -0.27037 68 2S -0.02619 -0.01378 0.02461 0.01039 -0.24018 69 9 C 1S 0.00037 -0.00213 0.00469 -0.00148 0.00942 70 2S -0.00330 0.00465 -0.01036 0.00354 -0.01852 71 2PX -0.00453 -0.00006 -0.00039 -0.00076 -0.00050 72 2PY 0.00098 -0.00872 0.02521 -0.00269 0.03599 73 2PZ 0.01011 -0.00357 0.01853 -0.00311 0.00997 74 3S -0.00191 -0.00316 -0.01531 0.01059 -0.07190 75 3PX -0.00192 -0.00014 -0.00095 -0.00808 -0.00132 76 3PY -0.00098 -0.00489 0.01712 -0.00121 0.04884 77 3PZ 0.00537 0.00048 0.01076 -0.00098 0.00727 78 4XX 0.00068 -0.00040 0.00114 -0.00029 0.00053 79 4YY -0.00066 -0.00056 0.00070 -0.00016 0.00142 80 4ZZ 0.00055 0.00004 -0.00092 0.00019 -0.00081 81 4XY -0.00030 0.00003 -0.00011 -0.00004 -0.00029 82 4XZ -0.00159 -0.00009 0.00024 0.00073 0.00012 83 4YZ 0.00212 -0.00133 0.00308 -0.00070 0.00425 84 10 H 1S -0.00052 -0.00287 0.01063 0.00148 0.00839 85 2S -0.00038 -0.00446 0.01308 0.00369 0.01817 86 11 H 1S 0.01091 -0.00239 0.00977 -0.00445 0.00824 87 2S 0.01918 -0.00391 0.01187 -0.01815 0.01598 88 12 C 1S -0.00310 0.01012 -0.01684 0.00444 -0.02244 89 2S 0.01099 -0.01894 0.02796 -0.00997 0.04261 90 2PX 0.01247 -0.00257 0.00646 0.00828 0.00576 91 2PY -0.01171 0.01807 -0.03919 0.00902 -0.02612 92 2PZ -0.04000 0.05795 -0.12443 0.02037 -0.10189 93 3S 0.01982 0.01394 0.00921 -0.01707 0.07638 94 3PX 0.00005 0.00003 0.00120 0.00663 0.00188 95 3PY -0.01062 0.00620 -0.01202 0.01039 0.00042 96 3PZ -0.02654 0.00650 -0.03462 -0.00019 -0.04348 97 4XX -0.00122 0.00211 -0.00482 0.00185 -0.00119 98 4YY -0.00033 0.00099 -0.00257 0.00041 -0.00939 99 4ZZ 0.00091 -0.00507 0.00991 -0.00191 0.00725 100 4XY -0.00053 0.00024 -0.00038 -0.00143 0.00041 101 4XZ 0.00340 0.00058 -0.00112 -0.01081 -0.00071 102 4YZ 0.00114 -0.00352 0.00668 -0.00074 -0.00495 103 13 H 1S 0.00455 0.00784 -0.02083 -0.01371 -0.00095 104 2S 0.01102 0.01103 -0.02469 -0.03168 -0.00315 105 14 H 1S -0.01821 0.00688 -0.01983 0.01691 -0.00046 106 2S -0.03158 0.01274 -0.02778 0.05548 -0.00578 107 15 C 1S -0.00004 0.00100 -0.00200 0.00442 -0.00068 108 2S 0.00193 -0.00221 0.00672 -0.01220 0.00320 109 2PX 0.00386 -0.00277 0.00753 -0.01169 0.00241 110 2PY -0.00544 0.00136 -0.00428 0.01315 0.00408 111 2PZ 0.00044 0.00172 -0.00539 0.01087 -0.00327 112 3S 0.00094 -0.00413 0.00690 -0.02200 0.00687 113 3PX -0.00121 -0.00130 0.00119 -0.00258 0.00046 114 3PY -0.00545 0.00029 -0.00057 0.00767 -0.00040 115 3PZ -0.00227 0.00345 -0.00713 0.01860 -0.00516 116 4XX -0.00086 0.00092 -0.00128 0.00319 -0.00066 117 4YY 0.00031 0.00025 -0.00027 -0.00019 -0.00018 118 4ZZ 0.00073 -0.00081 0.00119 -0.00249 0.00090 119 4XY 0.00122 -0.00057 0.00104 -0.00284 0.00085 120 4XZ 0.00011 0.00011 -0.00015 -0.00023 0.00037 121 4YZ 0.00042 -0.00081 0.00133 -0.00278 0.00045 122 16 C 1S 0.00159 -0.00238 0.00631 -0.00740 0.01000 123 2S -0.00395 0.00640 -0.01146 0.02171 -0.01952 124 2PX -0.00168 0.00199 -0.00994 0.00635 -0.00660 125 2PY -0.00158 -0.01027 0.02746 -0.03211 0.03839 126 2PZ -0.00360 0.00353 -0.01014 0.01751 -0.00662 127 3S -0.01179 -0.00412 -0.02630 0.02820 -0.08007 128 3PX 0.00327 0.00008 -0.00475 0.00217 -0.00338 129 3PY -0.00187 -0.00453 0.01911 -0.02202 0.04771 130 3PZ -0.00466 -0.00269 -0.00686 0.00805 -0.00448 131 4XX 0.00263 -0.00029 0.00023 -0.00063 0.00026 132 4YY -0.00109 -0.00040 0.00039 -0.00089 0.00089 133 4ZZ -0.00088 -0.00016 0.00041 0.00006 0.00015 134 4XY -0.00132 0.00091 -0.00179 0.00519 -0.00369 135 4XZ -0.00067 0.00020 -0.00108 0.00088 -0.00075 136 4YZ -0.00118 0.00101 -0.00190 0.00521 -0.00246 137 17 C 1S -0.00581 0.01024 -0.02009 0.05362 -0.02237 138 2S 0.01274 -0.02111 0.03068 -0.11408 0.04276 139 2PX 0.02986 -0.04498 0.08939 -0.18312 0.08836 140 2PY -0.01540 0.02026 -0.04303 0.10346 -0.02777 141 2PZ 0.01844 -0.03710 0.07391 -0.15681 0.05676 142 3S 0.03025 0.01901 0.01533 -0.11847 0.07242 143 3PX 0.00577 0.00046 0.00969 -0.05463 0.03284 144 3PY -0.00910 0.00603 -0.00739 0.04708 0.00814 145 3PZ 0.02333 -0.00139 0.02341 -0.06787 0.02491 146 4XX -0.00302 -0.00364 0.00639 0.00358 0.00503 147 4YY -0.00010 0.00106 -0.00310 0.00380 -0.01019 148 4ZZ 0.00192 0.00054 -0.00136 0.00075 0.00087 149 4XY -0.00065 0.00298 -0.00535 0.00620 0.00490 150 4XZ 0.00279 -0.00473 0.00874 -0.01161 0.00543 151 4YZ -0.00017 0.00183 -0.00328 0.00347 0.00328 152 18 H 1S -0.00413 0.00320 -0.00506 0.01154 -0.00225 153 2S -0.00746 0.00611 -0.01072 0.02669 -0.00646 154 19 H 1S -0.00029 -0.00372 0.01040 -0.01865 0.00922 155 2S 0.00127 -0.00583 0.01237 -0.02702 0.01838 156 20 H 1S 0.00175 0.01135 -0.02359 0.02778 -0.00189 157 2S 0.00720 0.01649 -0.02755 0.05157 -0.00205 158 21 H 1S 0.00275 -0.00264 0.00342 -0.00733 0.00241 159 2S 0.00528 -0.00628 0.00861 -0.01903 0.00557 160 22 O 1S 0.00380 -0.00203 0.00616 -0.01185 -0.00080 161 2S -0.00777 0.00429 -0.01161 0.02483 0.00259 162 2PX -0.02874 0.01888 -0.03388 0.07593 -0.01342 163 2PY -0.00674 -0.00487 0.01135 -0.01303 -0.00477 164 2PZ -0.00653 0.01754 -0.02288 0.04765 -0.01895 165 3S -0.02493 0.00656 -0.02607 0.06857 0.00153 166 3PX -0.02486 0.01342 -0.02770 0.06533 -0.00956 167 3PY -0.00629 -0.00391 0.00751 -0.00801 -0.00476 168 3PZ -0.00705 0.01572 -0.02260 0.04741 -0.02044 169 4XX 0.00109 -0.00087 0.00152 -0.00648 0.00171 170 4YY 0.00013 -0.00059 0.00149 -0.00095 -0.00124 171 4ZZ 0.00074 0.00030 0.00004 0.00123 -0.00017 172 4XY -0.00157 0.00077 -0.00184 0.00410 -0.00094 173 4XZ 0.00023 -0.00011 0.00076 -0.00110 0.00026 174 4YZ 0.00002 0.00038 -0.00040 0.00050 0.00042 175 23 O 1S -0.00271 -0.00022 -0.00072 0.00075 -0.00064 176 2S 0.00670 -0.00067 0.00267 -0.00543 0.00318 177 2PX 0.00932 -0.00124 0.00965 -0.01137 0.00835 178 2PY -0.00689 0.00127 -0.00629 0.00720 -0.00980 179 2PZ -0.00486 0.00288 -0.00309 0.00683 -0.00819 180 3S 0.01532 0.00554 -0.00206 0.00432 0.00248 181 3PX 0.00864 0.00002 0.00787 -0.01029 0.00859 182 3PY -0.00506 0.00023 -0.00471 0.00198 -0.00993 183 3PZ -0.00295 0.00202 -0.00094 0.00362 -0.00675 184 4XX -0.00063 0.00006 -0.00003 0.00011 0.00047 185 4YY 0.00010 -0.00039 0.00048 -0.00091 0.00040 186 4ZZ 0.00015 -0.00063 0.00064 -0.00220 0.00101 187 4XY -0.00044 -0.00037 0.00034 -0.00084 0.00087 188 4XZ -0.00010 0.00008 -0.00016 0.00018 -0.00024 189 4YZ -0.00010 0.00009 -0.00037 0.00078 -0.00053 56 57 58 59 60 56 2PZ 0.38513 57 3S -0.03914 0.37838 58 3PX 0.00384 -0.01017 0.07328 59 3PY -0.02148 0.04099 -0.00761 0.08221 60 3PZ 0.17057 -0.03786 0.00692 -0.01547 0.08420 61 4XX -0.00981 -0.00643 0.00040 0.00322 -0.00395 62 4YY 0.00003 0.00360 0.00041 -0.00798 0.00020 63 4ZZ 0.00992 -0.00764 -0.00070 0.00270 0.00421 64 4XY -0.00047 -0.00085 0.00396 0.00024 0.00011 65 4XZ -0.00124 0.00048 -0.00485 0.00012 -0.00110 66 4YZ 0.01102 -0.00092 0.00000 -0.00147 0.00384 67 8 H 1S -0.00559 0.10705 0.00530 -0.09927 -0.00378 68 2S -0.01040 0.03219 0.00444 -0.08312 -0.00321 69 9 C 1S 0.00506 0.00531 -0.00032 0.00550 0.00372 70 2S -0.01621 -0.00622 -0.00056 -0.00892 -0.00950 71 2PX 0.00011 0.00389 -0.01604 0.00072 -0.00429 72 2PY 0.03447 0.02350 -0.00447 0.01229 0.03368 73 2PZ 0.02011 -0.01351 0.00113 -0.02858 0.02332 74 3S -0.01790 -0.01041 0.00190 -0.02970 -0.01136 75 3PX -0.00099 0.00356 -0.01089 0.00078 -0.00297 76 3PY 0.02825 0.01283 -0.00239 0.01602 0.02068 77 3PZ 0.01770 -0.00764 0.00082 -0.01102 0.01620 78 4XX 0.00062 0.00001 -0.00001 -0.00105 0.00138 79 4YY 0.00163 0.00026 0.00008 0.00025 -0.00021 80 4ZZ -0.00149 0.00021 0.00000 0.00109 -0.00064 81 4XY -0.00046 0.00037 -0.00093 0.00000 -0.00051 82 4XZ 0.00051 0.00059 0.00016 0.00013 0.00005 83 4YZ 0.00859 0.00178 -0.00015 0.00073 0.00419 84 10 H 1S 0.01857 0.00359 -0.00743 -0.00738 0.01370 85 2S 0.02417 0.00869 -0.00381 -0.00013 0.01439 86 11 H 1S 0.01572 -0.00128 0.00594 -0.00743 0.01668 87 2S 0.02059 0.00481 -0.00041 -0.00201 0.01736 88 12 C 1S -0.05650 -0.00154 0.00097 -0.00992 -0.01140 89 2S 0.11405 0.00836 -0.00150 0.01701 0.03224 90 2PX 0.01932 -0.00511 0.01574 -0.00183 0.01408 91 2PY -0.10246 -0.02468 0.00436 -0.01202 -0.05589 92 2PZ -0.28238 -0.10026 0.00525 -0.02272 -0.12381 93 3S 0.13171 -0.02290 -0.00299 0.01732 0.03950 94 3PX 0.01082 -0.00493 0.00781 -0.00117 0.00768 95 3PY -0.04926 -0.01337 0.00459 -0.00613 -0.02472 96 3PZ -0.14951 0.00042 -0.00194 0.00293 -0.06953 97 4XX -0.00734 -0.00480 0.00057 0.00004 -0.00297 98 4YY -0.00378 -0.00180 0.00012 -0.00368 -0.00170 99 4ZZ 0.00546 0.00954 -0.00058 0.00264 0.00262 100 4XY -0.00075 0.00007 -0.00156 0.00030 -0.00069 101 4XZ -0.00133 -0.00113 -0.00377 -0.00019 -0.00062 102 4YZ 0.00862 0.00490 -0.00008 -0.00346 0.00433 103 13 H 1S -0.03021 -0.02661 0.00099 0.00530 -0.01489 104 2S -0.05949 -0.02601 -0.00694 0.00404 -0.02413 105 14 H 1S -0.02874 -0.01809 -0.00084 0.00728 -0.01906 106 2S -0.05085 -0.03700 0.01362 -0.00096 -0.01976 107 15 C 1S 0.00209 -0.00482 0.00089 -0.00019 0.00156 108 2S -0.00577 0.00646 -0.00154 -0.00287 -0.00785 109 2PX -0.00720 0.02041 0.00007 0.00082 -0.01693 110 2PY -0.00095 0.00054 -0.00358 0.01085 0.00211 111 2PZ 0.00648 0.00954 0.00744 0.01141 0.00710 112 3S -0.00336 0.00706 -0.00630 -0.00113 -0.00685 113 3PX -0.00263 -0.00081 0.00034 -0.00385 -0.00562 114 3PY -0.00305 0.01395 0.00282 0.00624 -0.00198 115 3PZ 0.01014 -0.02263 0.00888 -0.00782 0.01124 116 4XX 0.00112 -0.00781 0.00181 -0.00356 0.00160 117 4YY 0.00031 -0.00235 -0.00084 -0.00081 0.00132 118 4ZZ -0.00086 0.01021 -0.00073 0.00482 -0.00256 119 4XY -0.00067 0.00314 -0.00208 0.00166 -0.00090 120 4XZ 0.00016 -0.00191 -0.00041 -0.00026 0.00117 121 4YZ -0.00110 0.00756 -0.00060 0.00198 -0.00177 122 16 C 1S -0.00175 0.00231 -0.00347 0.00225 -0.00298 123 2S 0.01103 -0.01533 0.01150 -0.00949 0.00837 124 2PX 0.00418 0.00754 0.01144 0.01434 0.00808 125 2PY -0.02273 0.04314 -0.02548 0.01141 -0.03356 126 2PZ 0.00638 -0.01993 0.02759 0.00951 0.00084 127 3S -0.03245 -0.01390 0.00703 -0.02114 -0.00869 128 3PX 0.00959 -0.00920 0.00133 -0.00218 0.00906 129 3PY -0.00644 0.02659 -0.00967 0.01495 -0.01358 130 3PZ -0.01932 -0.00878 0.01256 0.00272 -0.00975 131 4XX 0.00036 -0.00081 -0.00061 0.00042 -0.00082 132 4YY -0.00093 0.00016 0.00088 0.00021 0.00074 133 4ZZ -0.00068 0.00103 -0.00112 -0.00050 -0.00085 134 4XY 0.00338 -0.00207 0.00235 -0.00197 0.00145 135 4XZ -0.00019 0.00209 0.00072 0.00216 -0.00011 136 4YZ 0.00303 -0.00391 0.00295 -0.00154 0.00177 137 17 C 1S 0.02904 0.00639 0.00509 -0.00310 0.00884 138 2S -0.06655 0.01245 -0.02568 0.01528 -0.02323 139 2PX -0.12836 0.09416 -0.08169 0.04108 -0.05837 140 2PY 0.05760 -0.03998 0.05125 -0.00883 0.04554 141 2PZ -0.08310 0.11468 -0.06656 0.03991 -0.04220 142 3S -0.02482 -0.02575 -0.01992 0.00961 -0.00274 143 3PX -0.06168 -0.01108 -0.02162 0.00474 -0.02076 144 3PY 0.03754 -0.01134 0.02588 -0.00222 0.02535 145 3PZ -0.01505 0.02301 -0.02624 0.00795 -0.00800 146 4XX -0.00845 0.01624 0.00095 0.00595 -0.00585 147 4YY 0.00227 -0.00383 0.00108 -0.00386 0.00211 148 4ZZ 0.01064 -0.00984 0.00051 -0.00375 0.00530 149 4XY 0.00476 -0.00495 0.00192 0.00288 0.00308 150 4XZ -0.00046 0.01340 -0.00509 0.00449 -0.00153 151 4YZ 0.00086 -0.00372 0.00266 0.00127 -0.00011 152 18 H 1S 0.00446 -0.03261 0.00389 -0.01344 0.01039 153 2S 0.00899 -0.05536 0.00999 -0.02343 0.01635 154 19 H 1S -0.01492 0.02114 -0.02172 -0.00347 -0.01052 155 2S -0.02504 0.02086 -0.02243 0.00042 -0.01569 156 20 H 1S 0.03539 -0.07305 0.02040 -0.02073 0.01842 157 2S 0.07632 -0.08660 0.02620 -0.02718 0.03750 158 21 H 1S -0.00378 0.03671 0.00040 0.01850 -0.00783 159 2S -0.01303 0.07220 -0.00580 0.03553 -0.01814 160 22 O 1S 0.00126 -0.00403 0.00321 -0.00832 -0.00402 161 2S -0.00003 0.01461 -0.00573 0.01962 0.00778 162 2PX 0.01500 -0.12507 0.04438 -0.04531 0.02490 163 2PY -0.01074 0.04996 0.02773 -0.00738 -0.03227 164 2PZ 0.02326 -0.21442 0.01859 -0.09370 0.05238 165 3S -0.02385 0.00236 0.00009 0.02555 0.00991 166 3PX 0.00435 -0.09737 0.03412 -0.03515 0.01629 167 3PY -0.01457 0.03501 0.01828 -0.00403 -0.02435 168 3PZ 0.02715 -0.16079 0.01916 -0.06945 0.04285 169 4XX -0.00164 -0.00115 -0.00230 -0.00021 -0.00027 170 4YY 0.00029 0.00435 0.00155 -0.00065 -0.00204 171 4ZZ 0.00328 -0.00060 0.00063 -0.00019 0.00114 172 4XY 0.00072 -0.00471 0.00314 -0.00187 0.00099 173 4XZ -0.00010 -0.00139 -0.00070 -0.00107 0.00023 174 4YZ -0.00005 -0.00703 0.00014 -0.00289 0.00123 175 23 O 1S -0.00149 0.00874 -0.00107 0.00286 -0.00217 176 2S -0.00102 -0.01798 0.00051 -0.00529 0.00080 177 2PX -0.00301 -0.01632 -0.00529 -0.01816 -0.00942 178 2PY 0.00510 0.01151 0.01863 0.00215 0.01402 179 2PZ 0.00370 -0.01848 0.00491 -0.01794 0.01234 180 3S 0.02785 -0.04312 0.00503 -0.01233 0.02557 181 3PX 0.00453 -0.00842 -0.00586 -0.01122 -0.00238 182 3PY 0.00077 0.01166 0.01248 0.00207 0.00715 183 3PZ 0.00219 -0.01353 0.00170 -0.01501 0.00816 184 4XX -0.00057 -0.00092 0.00019 -0.00018 -0.00034 185 4YY -0.00150 0.00052 -0.00087 0.00001 -0.00185 186 4ZZ -0.00190 0.00329 -0.00131 0.00143 -0.00130 187 4XY -0.00090 0.00170 -0.00045 0.00112 -0.00031 188 4XZ 0.00024 -0.00036 0.00051 -0.00010 0.00020 189 4YZ 0.00052 0.00028 0.00028 0.00033 0.00009 61 62 63 64 65 61 4XX 0.00139 62 4YY -0.00065 0.00185 63 4ZZ -0.00002 -0.00073 0.00144 64 4XY 0.00011 -0.00004 -0.00004 0.00068 65 4XZ 0.00009 -0.00003 -0.00005 -0.00035 0.00116 66 4YZ -0.00028 0.00010 0.00018 -0.00004 0.00004 67 8 H 1S -0.00892 0.01706 -0.00935 -0.00076 -0.00008 68 2S -0.00724 0.01612 -0.00794 -0.00068 -0.00028 69 9 C 1S 0.00062 -0.00136 0.00006 0.00011 0.00029 70 2S -0.00137 0.00286 -0.00053 -0.00034 -0.00067 71 2PX -0.00078 0.00007 0.00065 0.00006 -0.00101 72 2PY 0.00214 -0.00709 0.00336 0.00060 -0.00031 73 2PZ 0.00283 -0.00089 -0.00030 0.00023 0.00133 74 3S -0.00294 0.00531 -0.00075 -0.00012 -0.00147 75 3PX -0.00017 0.00016 0.00007 -0.00001 -0.00016 76 3PY 0.00097 -0.00516 0.00311 0.00032 -0.00067 77 3PZ 0.00097 -0.00009 -0.00063 0.00009 0.00072 78 4XX 0.00022 -0.00016 -0.00003 0.00002 0.00008 79 4YY -0.00021 0.00004 0.00026 -0.00004 -0.00006 80 4ZZ 0.00004 -0.00008 -0.00005 0.00000 -0.00001 81 4XY -0.00001 0.00003 -0.00001 -0.00006 -0.00038 82 4XZ -0.00010 -0.00001 0.00010 -0.00001 -0.00012 83 4YZ -0.00013 -0.00016 0.00013 -0.00002 0.00000 84 10 H 1S 0.00034 -0.00104 0.00095 0.00011 -0.00101 85 2S 0.00089 -0.00192 0.00083 0.00012 -0.00109 86 11 H 1S 0.00118 -0.00108 0.00021 0.00004 0.00143 87 2S 0.00161 -0.00164 0.00010 -0.00016 0.00275 88 12 C 1S 0.00217 0.00162 -0.00584 0.00023 0.00065 89 2S -0.00521 -0.00335 0.01041 -0.00057 -0.00120 90 2PX -0.00163 -0.00026 0.00164 0.00121 0.01120 91 2PY 0.00080 0.00794 -0.00795 -0.00036 0.00055 92 2PZ 0.00813 0.00261 -0.00376 0.00090 0.00121 93 3S -0.00479 -0.00625 0.01306 -0.00059 -0.00184 94 3PX -0.00076 -0.00001 0.00068 0.00089 0.00531 95 3PY 0.00152 0.00293 -0.00417 0.00010 0.00032 96 3PZ 0.00315 0.00193 -0.00290 0.00003 0.00061 97 4XX 0.00042 -0.00025 0.00015 0.00008 -0.00008 98 4YY -0.00022 0.00082 -0.00048 -0.00006 -0.00002 99 4ZZ -0.00009 -0.00042 0.00005 -0.00004 0.00012 100 4XY 0.00008 -0.00004 -0.00003 -0.00004 -0.00040 101 4XZ -0.00008 -0.00002 0.00016 -0.00033 0.00084 102 4YZ -0.00036 0.00041 -0.00022 -0.00004 0.00002 103 13 H 1S 0.00032 -0.00285 0.00511 0.00019 0.00623 104 2S 0.00230 -0.00229 0.00172 -0.00050 0.00676 105 14 H 1S 0.00173 -0.00268 0.00338 0.00026 -0.00696 106 2S 0.00364 -0.00177 -0.00003 0.00177 -0.00636 107 15 C 1S 0.00009 0.00026 -0.00019 -0.00015 -0.00021 108 2S 0.00002 -0.00071 0.00059 0.00052 0.00085 109 2PX -0.00104 -0.00003 0.00125 0.00041 0.00087 110 2PY 0.00139 -0.00053 -0.00094 0.00063 -0.00055 111 2PZ -0.00035 0.00085 -0.00045 -0.00033 -0.00018 112 3S -0.00026 -0.00116 0.00103 0.00070 0.00142 113 3PX -0.00032 -0.00013 0.00070 0.00059 0.00001 114 3PY 0.00076 0.00020 -0.00087 0.00011 -0.00047 115 3PZ 0.00016 0.00052 0.00008 0.00024 -0.00048 116 4XX 0.00042 -0.00008 -0.00008 0.00011 -0.00021 117 4YY -0.00025 0.00011 0.00007 -0.00010 0.00005 118 4ZZ -0.00013 0.00001 -0.00006 -0.00008 0.00011 119 4XY -0.00020 -0.00004 0.00009 -0.00003 0.00011 120 4XZ 0.00001 -0.00005 -0.00002 -0.00002 0.00002 121 4YZ -0.00019 0.00009 0.00006 -0.00013 0.00003 122 16 C 1S -0.00021 -0.00124 0.00096 0.00086 -0.00014 123 2S 0.00012 0.00282 -0.00190 -0.00139 0.00012 124 2PX -0.00008 0.00096 -0.00180 -0.00102 0.00105 125 2PY 0.00321 -0.00725 0.00215 0.00615 0.00108 126 2PZ -0.00018 0.00077 -0.00130 -0.00030 0.00023 127 3S 0.00126 0.00599 -0.00530 -0.00177 0.00006 128 3PX -0.00056 0.00016 0.00045 -0.00035 -0.00038 129 3PY 0.00268 -0.00467 0.00092 0.00220 0.00102 130 3PZ 0.00127 0.00007 -0.00120 -0.00043 0.00014 131 4XX -0.00011 -0.00020 0.00017 0.00021 -0.00004 132 4YY 0.00014 0.00014 -0.00013 -0.00034 0.00020 133 4ZZ 0.00007 -0.00018 0.00012 0.00022 -0.00007 134 4XY 0.00002 0.00020 -0.00004 0.00014 -0.00016 135 4XZ 0.00002 0.00010 -0.00022 -0.00008 0.00005 136 4YZ -0.00020 0.00008 0.00023 0.00017 -0.00009 137 17 C 1S -0.00317 0.00110 -0.00072 0.00266 -0.00468 138 2S 0.00578 -0.00312 -0.00006 -0.00572 0.00944 139 2PX -0.00090 -0.00441 -0.00088 -0.00554 0.00819 140 2PY -0.00450 0.00806 -0.00251 -0.00403 -0.00622 141 2PZ 0.00537 -0.00084 -0.00862 -0.00617 0.00150 142 3S 0.00594 -0.00524 0.00101 -0.00602 0.01040 143 3PX 0.00149 -0.00252 0.00042 -0.00176 0.00321 144 3PY -0.00190 0.00212 0.00007 -0.00159 -0.00354 145 3PZ 0.00224 -0.00104 -0.00283 -0.00280 0.00111 146 4XX 0.00029 -0.00024 -0.00036 0.00027 -0.00045 147 4YY -0.00043 0.00088 -0.00036 -0.00017 -0.00016 148 4ZZ -0.00010 -0.00038 0.00067 0.00027 0.00015 149 4XY 0.00026 -0.00030 0.00016 0.00018 -0.00025 150 4XZ -0.00048 -0.00016 0.00004 -0.00038 0.00046 151 4YZ 0.00000 -0.00026 0.00036 0.00013 0.00011 152 18 H 1S 0.00146 -0.00049 -0.00037 0.00043 -0.00077 153 2S 0.00177 -0.00019 -0.00024 0.00079 -0.00167 154 19 H 1S 0.00128 -0.00131 0.00023 0.00084 0.00026 155 2S 0.00122 -0.00220 0.00092 0.00058 -0.00003 156 20 H 1S 0.00004 -0.00317 0.00628 0.00255 0.00376 157 2S -0.00147 -0.00284 0.00663 0.00326 0.00044 158 21 H 1S -0.00056 0.00024 -0.00021 -0.00027 0.00046 159 2S -0.00108 0.00048 -0.00082 -0.00098 0.00052 160 22 O 1S -0.00104 -0.00004 0.00024 -0.00008 0.00037 161 2S 0.00235 0.00011 -0.00052 0.00045 -0.00080 162 2PX 0.01076 -0.00230 -0.00259 0.00318 -0.00269 163 2PY 0.00123 0.00009 0.00015 -0.00002 -0.00018 164 2PZ 0.00197 -0.00015 0.00050 0.00149 -0.00089 165 3S 0.00142 0.00111 -0.00067 0.00097 -0.00331 166 3PX 0.00644 -0.00150 -0.00103 0.00273 -0.00254 167 3PY 0.00127 -0.00008 -0.00012 0.00018 -0.00006 168 3PZ 0.00192 0.00007 0.00027 0.00146 -0.00085 169 4XX 0.00046 -0.00024 -0.00014 -0.00015 0.00037 170 4YY -0.00005 0.00010 -0.00004 0.00001 0.00003 171 4ZZ -0.00018 -0.00006 0.00017 0.00011 0.00005 172 4XY 0.00040 0.00008 -0.00017 -0.00001 -0.00018 173 4XZ -0.00002 0.00002 -0.00011 -0.00003 -0.00012 174 4YZ 0.00014 -0.00012 0.00004 0.00010 0.00003 175 23 O 1S 0.00047 0.00003 -0.00029 -0.00005 0.00007 176 2S -0.00084 -0.00033 0.00055 0.00022 0.00014 177 2PX 0.00013 -0.00164 0.00261 0.00162 -0.00053 178 2PY -0.00032 0.00187 -0.00145 -0.00190 -0.00071 179 2PZ -0.00062 0.00108 0.00098 -0.00033 -0.00077 180 3S -0.00318 0.00028 0.00222 -0.00046 -0.00081 181 3PX -0.00051 -0.00123 0.00236 0.00107 -0.00051 182 3PY -0.00029 0.00164 -0.00124 -0.00159 -0.00035 183 3PZ -0.00036 0.00077 0.00068 -0.00020 -0.00049 184 4XX 0.00017 -0.00009 -0.00007 0.00007 0.00004 185 4YY 0.00010 -0.00008 -0.00001 0.00008 0.00009 186 4ZZ 0.00010 -0.00009 -0.00006 -0.00003 0.00010 187 4XY 0.00008 -0.00013 -0.00004 0.00004 0.00008 188 4XZ -0.00002 0.00001 0.00002 -0.00001 0.00001 189 4YZ -0.00002 0.00007 -0.00006 -0.00004 -0.00003 66 67 68 69 70 66 4YZ 0.00068 67 8 H 1S 0.00108 0.21819 68 2S 0.00071 0.17494 0.16159 69 9 C 1S -0.00116 -0.00704 -0.00832 2.05154 70 2S 0.00208 0.01404 0.01802 -0.05380 0.30601 71 2PX -0.00003 0.00053 0.00081 0.00053 0.00078 72 2PY -0.00762 -0.03513 -0.05862 -0.00223 0.00188 73 2PZ -0.00135 -0.00453 -0.02083 -0.00316 0.00328 74 3S 0.00257 0.04543 0.04394 -0.18745 0.28606 75 3PX -0.00003 0.00092 0.00111 0.00179 -0.00203 76 3PY -0.00327 -0.03582 -0.04596 0.00057 0.00364 77 3PZ -0.00068 -0.00186 -0.00676 0.00137 0.00354 78 4XX -0.00027 -0.00063 -0.00190 -0.01814 0.00083 79 4YY 0.00032 -0.00006 0.00051 -0.01548 -0.00521 80 4ZZ -0.00020 -0.00017 0.00002 -0.01597 -0.00412 81 4XY -0.00002 0.00023 0.00030 0.00009 -0.00008 82 4XZ -0.00002 0.00003 -0.00004 -0.00031 0.00081 83 4YZ 0.00022 -0.00184 -0.00262 -0.00174 0.00350 84 10 H 1S -0.00122 -0.00589 -0.01547 -0.05379 0.10515 85 2S -0.00120 -0.01208 -0.02102 -0.00797 0.02498 86 11 H 1S -0.00106 -0.00652 -0.01580 -0.05362 0.10275 87 2S -0.00104 -0.01109 -0.02033 -0.00534 0.01864 88 12 C 1S -0.00324 0.00909 0.00932 0.01065 -0.02006 89 2S 0.00626 -0.01899 -0.01884 -0.02006 0.03137 90 2PX 0.00072 -0.00247 -0.00454 -0.00120 0.00256 91 2PY 0.00528 0.02699 0.05316 -0.06231 0.12701 92 2PZ -0.00933 0.02324 0.04899 0.00423 -0.00788 93 3S 0.00695 -0.05104 -0.04957 0.00323 0.01290 94 3PX 0.00035 -0.00104 -0.00111 -0.00004 0.00044 95 3PY 0.00230 0.00614 0.01690 -0.01352 0.03983 96 3PZ -0.00509 0.01939 0.02845 0.00384 -0.00889 97 4XX -0.00047 -0.00157 -0.00084 0.00233 -0.00541 98 4YY 0.00017 0.00623 0.00688 -0.00690 0.01191 99 4ZZ -0.00003 -0.00179 -0.00434 0.00200 -0.00471 100 4XY -0.00003 -0.00042 -0.00031 0.00008 -0.00020 101 4XZ -0.00003 -0.00017 -0.00005 -0.00016 0.00034 102 4YZ 0.00026 0.00551 0.00302 -0.00032 0.00028 103 13 H 1S -0.00201 -0.01311 -0.01041 0.00759 -0.01870 104 2S -0.00311 -0.01254 -0.00952 0.00901 -0.01931 105 14 H 1S -0.00211 -0.01155 -0.00804 0.00908 -0.02193 106 2S -0.00316 -0.00962 -0.00362 0.01100 -0.02277 107 15 C 1S -0.00023 0.00073 0.00353 -0.00063 0.00116 108 2S 0.00051 -0.00276 -0.01131 0.00102 -0.00333 109 2PX 0.00017 -0.00011 -0.00830 0.00114 -0.00360 110 2PY -0.00003 -0.00447 0.00241 -0.00043 -0.00061 111 2PZ -0.00028 0.00364 0.01294 0.00373 -0.00581 112 3S 0.00060 -0.00574 -0.01507 0.00328 -0.00301 113 3PX 0.00027 -0.00090 -0.00509 -0.00010 0.00186 114 3PY -0.00008 0.00105 0.00195 -0.00148 0.00201 115 3PZ 0.00010 0.00169 0.00515 0.00235 -0.00368 116 4XX 0.00009 -0.00050 -0.00103 -0.00040 0.00010 117 4YY -0.00007 0.00032 0.00102 -0.00015 0.00022 118 4ZZ -0.00002 0.00020 0.00058 0.00018 -0.00016 119 4XY -0.00001 -0.00019 -0.00010 0.00011 -0.00062 120 4XZ 0.00000 -0.00032 0.00005 -0.00014 0.00016 121 4YZ -0.00003 0.00055 -0.00021 0.00022 -0.00050 122 16 C 1S 0.00058 -0.00686 -0.00969 -0.00252 0.00418 123 2S -0.00089 0.01345 0.01909 0.00448 -0.01311 124 2PX -0.00069 0.00353 0.01126 0.00659 -0.01391 125 2PY 0.00369 -0.03466 -0.06570 0.00022 -0.00381 126 2PZ -0.00034 0.00251 0.01302 0.00917 -0.02287 127 3S -0.00194 0.04888 0.05777 0.00941 -0.00791 128 3PX -0.00038 -0.00005 0.00044 0.00457 -0.01120 129 3PY 0.00146 -0.03218 -0.04612 0.00157 -0.00727 130 3PZ -0.00046 0.00061 0.00379 0.00822 -0.00764 131 4XX 0.00011 -0.00084 -0.00114 0.00029 -0.00099 132 4YY -0.00021 0.00041 0.00134 0.00036 -0.00105 133 4ZZ 0.00018 -0.00056 -0.00181 -0.00178 0.00299 134 4XY 0.00013 0.00177 0.00169 0.00018 -0.00057 135 4XZ -0.00005 0.00049 0.00162 -0.00068 0.00157 136 4YZ 0.00005 0.00090 0.00130 0.00021 -0.00060 137 17 C 1S 0.00177 0.00803 0.01086 -0.00254 0.00516 138 2S -0.00360 -0.01790 -0.02003 0.00511 -0.00791 139 2PX -0.00449 -0.02713 -0.04118 0.00529 -0.00884 140 2PY -0.00264 0.02593 0.05931 0.00294 -0.00333 141 2PZ -0.00257 -0.00712 -0.01713 0.00464 -0.00797 142 3S -0.00242 -0.04485 -0.04572 0.01061 -0.02802 143 3PX -0.00253 -0.02038 -0.02158 0.00088 -0.00071 144 3PY -0.00081 0.00085 0.01064 0.00138 -0.00296 145 3PZ -0.00016 -0.00886 -0.01394 0.00266 -0.00991 146 4XX -0.00017 -0.00091 -0.00252 -0.00001 0.00018 147 4YY -0.00006 0.00662 0.00807 -0.00008 0.00016 148 4ZZ 0.00048 -0.00235 -0.00336 -0.00039 0.00068 149 4XY 0.00008 -0.00498 -0.00239 0.00011 -0.00030 150 4XZ -0.00004 -0.00026 -0.00171 0.00041 -0.00083 151 4YZ 0.00002 -0.00339 -0.00252 0.00004 -0.00050 152 18 H 1S 0.00034 -0.00241 -0.00353 -0.00120 0.00158 153 2S 0.00041 -0.00154 -0.00168 -0.00199 0.00328 154 19 H 1S 0.00059 -0.00622 -0.01824 -0.00604 0.01227 155 2S 0.00056 -0.01246 -0.02491 -0.00814 0.02021 156 20 H 1S 0.00160 -0.01629 -0.01948 -0.00103 0.00055 157 2S 0.00314 -0.01795 -0.02112 -0.00250 0.00183 158 21 H 1S -0.00020 0.00142 0.00404 0.00271 -0.00427 159 2S -0.00064 0.00336 0.00884 0.00032 -0.00008 160 22 O 1S 0.00030 0.00172 -0.00532 0.00050 -0.00106 161 2S -0.00033 -0.00395 0.01031 -0.00045 0.00165 162 2PX 0.00129 -0.01257 -0.01449 -0.00323 0.00572 163 2PY 0.00070 0.00546 -0.02173 -0.00002 -0.00013 164 2PZ 0.00040 -0.00302 -0.00420 -0.00296 0.00625 165 3S -0.00233 -0.00380 0.02418 -0.00525 0.00947 166 3PX 0.00051 -0.00974 -0.01041 -0.00337 0.00717 167 3PY 0.00032 0.00420 -0.01408 -0.00097 0.00042 168 3PZ 0.00070 -0.00007 0.00059 -0.00312 0.00530 169 4XX 0.00002 -0.00110 -0.00164 0.00037 -0.00011 170 4YY 0.00012 0.00128 -0.00067 0.00025 -0.00027 171 4ZZ 0.00017 -0.00011 -0.00030 0.00034 -0.00018 172 4XY -0.00004 0.00011 0.00039 -0.00008 0.00012 173 4XZ 0.00001 0.00006 -0.00028 0.00001 0.00004 174 4YZ 0.00004 -0.00090 -0.00125 -0.00017 0.00013 175 23 O 1S 0.00002 0.00023 -0.00077 -0.00081 0.00140 176 2S 0.00000 -0.00182 -0.00013 0.00236 -0.00289 177 2PX 0.00111 -0.00875 -0.02469 0.00479 -0.01640 178 2PY -0.00077 0.01135 0.01730 0.00076 0.00279 179 2PZ 0.00003 0.00543 -0.00037 0.00316 -0.01367 180 3S -0.00043 -0.00102 0.00655 0.00081 -0.00737 181 3PX 0.00076 -0.00743 -0.01886 0.00184 -0.01121 182 3PY -0.00062 0.01042 0.01470 0.00014 0.00355 183 3PZ 0.00014 0.00472 -0.00033 0.00137 -0.00830 184 4XX 0.00006 -0.00054 -0.00078 0.00034 -0.00064 185 4YY 0.00005 -0.00042 -0.00098 0.00021 -0.00014 186 4ZZ 0.00002 -0.00047 -0.00064 -0.00008 0.00099 187 4XY 0.00002 -0.00061 -0.00065 -0.00015 0.00074 188 4XZ 0.00000 0.00011 0.00008 -0.00016 0.00003 189 4YZ -0.00004 0.00042 0.00094 -0.00019 0.00071 71 72 73 74 75 71 2PX 0.41276 72 2PY -0.00173 0.38130 73 2PZ 0.00173 0.00898 0.38501 74 3S -0.00722 -0.00475 -0.03191 0.30554 75 3PX 0.18595 -0.00109 -0.00060 -0.00641 0.08490 76 3PY 0.00086 0.17520 0.00427 -0.00287 -0.00022 77 3PZ -0.00241 0.00507 0.18467 -0.01986 -0.00271 78 4XX -0.00301 0.01098 0.01520 0.00074 -0.00139 79 4YY 0.00013 -0.01559 -0.00009 -0.00444 0.00009 80 4ZZ 0.00293 0.00820 -0.01088 -0.00219 0.00130 81 4XY 0.01564 -0.00040 0.00017 -0.00055 0.00708 82 4XZ 0.01918 0.00008 0.00271 0.00067 0.00841 83 4YZ 0.00024 0.00149 0.01115 0.00290 -0.00002 84 10 H 1S 0.21285 0.08997 0.13583 0.08382 0.09415 85 2S 0.18939 0.07452 0.12248 0.00630 0.08407 86 11 H 1S -0.22736 0.09234 0.10876 0.09101 -0.10334 87 2S -0.19538 0.07466 0.09645 0.00721 -0.08625 88 12 C 1S -0.00120 0.06231 0.00423 0.00323 -0.00004 89 2S 0.00256 -0.12701 -0.00788 0.01290 0.00044 90 2PX 0.00004 0.00101 -0.00478 0.00779 -0.00240 91 2PY -0.00101 -0.31593 0.00511 0.12945 -0.00091 92 2PZ -0.00478 -0.00511 0.01504 -0.00820 -0.00032 93 3S 0.00779 -0.12945 -0.00820 -0.00339 0.00256 94 3PX -0.00240 0.00091 -0.00032 0.00256 -0.00241 95 3PY -0.00040 -0.14926 0.01851 0.03489 -0.00017 96 3PZ -0.00252 -0.00394 -0.00368 -0.01120 0.00082 97 4XX -0.00023 0.00731 0.00085 -0.00602 -0.00001 98 4YY 0.00027 -0.00849 0.00021 0.01302 0.00002 99 4ZZ -0.00005 0.00824 0.00152 -0.00545 -0.00007 100 4XY 0.01157 0.00019 0.00041 -0.00073 0.00534 101 4XZ -0.00027 -0.00014 -0.00080 0.00078 -0.00008 102 4YZ 0.00023 0.00024 0.01042 0.00034 0.00003 103 13 H 1S -0.01962 0.02873 -0.01318 -0.02322 -0.00924 104 2S -0.03850 0.05198 -0.01488 -0.02112 -0.01704 105 14 H 1S 0.01958 0.02899 -0.00456 -0.03357 0.01021 106 2S 0.03713 0.05132 -0.00343 -0.03142 0.01687 107 15 C 1S -0.00365 -0.00058 0.00151 0.00170 -0.00192 108 2S 0.00929 0.00137 -0.00371 0.00157 0.00337 109 2PX 0.00722 0.00247 -0.00523 0.00308 0.00262 110 2PY 0.00353 0.00084 -0.00545 0.01255 -0.00063 111 2PZ 0.01948 -0.00420 -0.00575 -0.02454 0.00958 112 3S 0.01420 0.00399 -0.00877 0.00278 0.00660 113 3PX -0.00647 -0.00252 -0.00191 0.00637 -0.00291 114 3PY -0.00329 0.00147 -0.00475 0.00632 -0.00017 115 3PZ 0.01752 -0.00411 -0.00655 -0.00634 0.00768 116 4XX -0.00094 -0.00068 0.00045 0.00189 -0.00058 117 4YY -0.00034 -0.00006 -0.00026 -0.00039 -0.00013 118 4ZZ 0.00053 0.00030 -0.00039 -0.00168 0.00036 119 4XY 0.00003 -0.00012 0.00032 0.00030 -0.00023 120 4XZ -0.00065 -0.00008 -0.00009 -0.00070 -0.00018 121 4YZ 0.00040 -0.00012 0.00008 -0.00091 0.00073 122 16 C 1S -0.00564 0.00049 -0.00707 0.00448 -0.00604 123 2S 0.01409 -0.00285 0.02463 -0.01032 0.00660 124 2PX 0.01375 -0.00060 0.03288 -0.02583 0.00752 125 2PY 0.00829 0.00485 0.00020 0.01596 0.00785 126 2PZ 0.01351 -0.00694 0.03366 -0.04223 -0.00418 127 3S 0.03810 0.00496 0.00343 0.00632 0.01686 128 3PX 0.02610 0.00610 0.03777 -0.00982 0.01165 129 3PY 0.01738 0.00227 0.02398 -0.01165 0.01117 130 3PZ 0.01312 -0.00356 0.00079 -0.01092 0.00196 131 4XX 0.00000 -0.00016 0.00319 -0.00147 -0.00071 132 4YY 0.00056 -0.00135 0.00310 -0.00392 0.00051 133 4ZZ -0.00149 0.00182 -0.00939 0.00587 -0.00011 134 4XY 0.00014 -0.00097 0.00220 0.00044 -0.00018 135 4XZ -0.00056 0.00151 -0.00523 0.00038 -0.00013 136 4YZ 0.00067 0.00011 0.00060 -0.00161 -0.00006 137 17 C 1S 0.00064 -0.00226 -0.00841 0.01212 0.00064 138 2S -0.00110 0.00498 0.01279 -0.02538 0.00236 139 2PX -0.00326 0.01221 0.01226 -0.03596 -0.00085 140 2PY 0.00437 -0.00712 0.01374 -0.02519 -0.00024 141 2PZ -0.00133 0.00988 0.01074 -0.02211 0.00396 142 3S -0.01370 0.00772 0.07535 -0.06839 -0.00219 143 3PX -0.00977 0.01480 0.00179 -0.00767 -0.00457 144 3PY 0.01170 -0.00238 0.01712 -0.01690 0.00526 145 3PZ -0.00499 -0.00088 0.02154 -0.01555 -0.00104 146 4XX 0.00051 0.00120 -0.00062 0.00086 0.00049 147 4YY 0.00038 -0.00175 0.00114 0.00021 -0.00004 148 4ZZ -0.00089 0.00040 -0.00082 0.00135 -0.00056 149 4XY 0.00045 0.00058 0.00040 -0.00073 0.00003 150 4XZ -0.00047 0.00101 0.00100 -0.00303 -0.00007 151 4YZ 0.00030 -0.00080 0.00097 -0.00134 -0.00017 152 18 H 1S -0.00481 -0.00151 0.00278 0.00667 -0.00259 153 2S -0.01078 -0.00552 0.00282 0.01125 -0.00550 154 19 H 1S -0.00312 0.00863 -0.03154 0.03359 0.00593 155 2S -0.01075 0.01126 -0.06317 0.04504 0.00119 156 20 H 1S -0.00092 -0.00127 -0.00031 0.00605 -0.00232 157 2S 0.00307 -0.00294 -0.00208 0.01343 -0.00220 158 21 H 1S 0.00924 0.00113 -0.00208 -0.01646 0.00455 159 2S -0.00785 0.00092 0.00569 -0.01820 -0.00275 160 22 O 1S -0.00045 -0.00007 0.00155 -0.00237 0.00065 161 2S 0.00026 -0.00151 -0.00181 0.00621 -0.00232 162 2PX 0.00132 0.00213 -0.00836 0.02780 0.00097 163 2PY 0.00394 0.00488 -0.00491 0.00445 0.01059 164 2PZ -0.00735 -0.00101 0.00100 0.00667 -0.00942 165 3S 0.00527 0.00707 -0.02017 0.01570 -0.00197 166 3PX 0.00248 0.00426 -0.01229 0.02332 0.00046 167 3PY 0.00453 0.00433 -0.00614 0.00467 0.00837 168 3PZ -0.00678 -0.00244 0.00043 0.00769 -0.00725 169 4XX -0.00076 -0.00031 0.00054 -0.00028 -0.00015 170 4YY 0.00010 -0.00063 0.00053 0.00030 0.00043 171 4ZZ -0.00018 -0.00072 0.00035 -0.00069 -0.00014 172 4XY 0.00019 -0.00016 -0.00024 0.00041 0.00019 173 4XZ -0.00022 0.00024 -0.00001 0.00000 -0.00011 174 4YZ 0.00002 -0.00010 -0.00015 0.00011 -0.00018 175 23 O 1S -0.00324 0.00141 -0.00342 0.00971 -0.00213 176 2S 0.00727 -0.00427 0.00369 -0.01962 0.00505 177 2PX 0.01337 -0.00542 0.01499 0.00135 0.00325 178 2PY 0.00522 -0.00520 -0.00420 -0.03636 0.01463 179 2PZ 0.02170 -0.00598 -0.00501 0.00327 0.01380 180 3S 0.01566 -0.00270 0.03214 -0.03687 0.00947 181 3PX 0.00755 -0.00185 0.01573 0.00372 0.00201 182 3PY -0.00121 -0.00367 -0.00977 -0.02137 0.00794 183 3PZ 0.01355 -0.00504 -0.00633 0.00365 0.00936 184 4XX 0.00069 -0.00068 0.00005 -0.00052 0.00032 185 4YY 0.00033 -0.00041 -0.00077 0.00197 -0.00048 186 4ZZ -0.00103 0.00009 -0.00314 0.00101 -0.00013 187 4XY -0.00038 0.00052 -0.00116 -0.00013 0.00021 188 4XZ -0.00121 0.00018 0.00013 0.00013 -0.00067 189 4YZ -0.00138 0.00037 0.00027 0.00009 -0.00076 76 77 78 79 80 76 3PY 0.08708 77 3PZ 0.00460 0.09966 78 4XX 0.00469 0.00708 0.00112 79 4YY -0.00628 -0.00038 -0.00039 0.00123 80 4ZZ 0.00327 -0.00452 -0.00008 -0.00030 0.00093 81 4XY -0.00008 0.00001 -0.00012 0.00003 0.00010 82 4XZ 0.00039 0.00132 -0.00008 0.00002 0.00008 83 4YZ 0.00109 0.00560 0.00052 -0.00023 -0.00035 84 10 H 1S 0.04358 0.06521 0.00670 -0.00521 -0.00128 85 2S 0.03491 0.05817 0.00550 -0.00370 -0.00039 86 11 H 1S 0.04146 0.05389 0.00914 -0.00542 -0.00381 87 2S 0.02894 0.04085 0.00779 -0.00374 -0.00295 88 12 C 1S 0.01352 0.00384 0.00233 -0.00690 0.00200 89 2S -0.03983 -0.00889 -0.00541 0.01191 -0.00471 90 2PX 0.00040 -0.00252 -0.00023 0.00027 -0.00005 91 2PY -0.14926 0.00394 -0.00731 0.00849 -0.00824 92 2PZ -0.01851 -0.00368 0.00085 0.00021 0.00152 93 3S -0.03489 -0.01120 -0.00602 0.01302 -0.00545 94 3PX 0.00017 0.00082 -0.00001 0.00002 -0.00007 95 3PY -0.06863 0.01069 -0.00307 0.00467 -0.00445 96 3PZ -0.01069 -0.00839 -0.00005 0.00039 0.00108 97 4XX 0.00307 -0.00005 0.00021 -0.00011 0.00026 98 4YY -0.00467 0.00039 -0.00011 -0.00003 -0.00024 99 4ZZ 0.00445 0.00108 0.00026 -0.00024 0.00015 100 4XY 0.00016 0.00008 -0.00006 -0.00002 0.00009 101 4XZ -0.00001 -0.00052 -0.00004 0.00005 0.00001 102 4YZ -0.00012 0.00538 0.00042 -0.00008 -0.00033 103 13 H 1S 0.01580 -0.01221 -0.00028 0.00233 0.00096 104 2S 0.02205 -0.01042 0.00098 -0.00083 0.00190 105 14 H 1S 0.01686 -0.00681 -0.00017 0.00190 0.00116 106 2S 0.02324 -0.00100 0.00084 -0.00132 0.00229 107 15 C 1S 0.00077 0.00096 -0.00017 0.00003 -0.00012 108 2S -0.00099 -0.00470 -0.00004 -0.00040 0.00034 109 2PX 0.00072 -0.00589 0.00015 -0.00045 0.00035 110 2PY -0.00262 -0.00777 -0.00030 0.00016 0.00019 111 2PZ -0.00623 0.00036 0.00041 0.00018 -0.00026 112 3S 0.00136 -0.00684 -0.00024 -0.00048 0.00055 113 3PX -0.00144 -0.00426 0.00006 -0.00009 -0.00014 114 3PY -0.00115 -0.00867 -0.00010 -0.00003 0.00012 115 3PZ -0.00492 -0.00731 -0.00006 0.00012 -0.00028 116 4XX -0.00054 -0.00109 0.00002 -0.00002 -0.00007 117 4YY -0.00026 -0.00071 -0.00002 0.00003 -0.00002 118 4ZZ 0.00062 0.00194 0.00000 0.00002 0.00007 119 4XY -0.00115 -0.00124 0.00006 0.00003 -0.00006 120 4XZ -0.00028 -0.00028 0.00002 0.00000 -0.00001 121 4YZ -0.00106 -0.00235 0.00004 0.00003 -0.00004 122 16 C 1S 0.00022 -0.00566 -0.00053 0.00025 -0.00113 123 2S -0.00457 0.01454 0.00085 -0.00103 0.00133 124 2PX -0.00470 0.02604 0.00027 -0.00194 0.00396 125 2PY 0.00630 -0.01041 -0.00025 -0.00151 0.00164 126 2PZ -0.01278 0.04168 0.00051 -0.00195 0.00335 127 3S -0.00970 -0.00181 0.00051 -0.00251 0.00234 128 3PX -0.00145 0.01279 0.00131 -0.00087 0.00060 129 3PY 0.00520 0.00758 0.00066 -0.00023 -0.00002 130 3PZ -0.00668 0.00529 -0.00027 -0.00102 0.00158 131 4XX 0.00059 0.00499 0.00007 -0.00012 0.00018 132 4YY -0.00060 0.00147 0.00006 0.00030 -0.00025 133 4ZZ 0.00040 -0.00792 -0.00023 -0.00008 0.00008 134 4XY -0.00049 0.00130 -0.00003 0.00010 0.00004 135 4XZ 0.00120 -0.00015 -0.00024 -0.00015 0.00045 136 4YZ -0.00046 0.00087 -0.00001 0.00004 0.00005 137 17 C 1S 0.00022 -0.00436 -0.00040 -0.00006 0.00030 138 2S 0.00149 0.00708 0.00088 0.00013 -0.00025 139 2PX 0.00804 0.01062 0.00102 -0.00019 0.00009 140 2PY -0.00448 0.01296 0.00032 0.00199 -0.00154 141 2PZ 0.01030 0.00345 0.00080 -0.00049 0.00025 142 3S 0.00424 0.03902 0.00332 0.00113 -0.00232 143 3PX 0.00924 0.00106 0.00055 -0.00048 0.00021 144 3PY 0.00242 0.00939 0.00029 0.00169 -0.00147 145 3PZ 0.00143 0.00964 0.00093 -0.00013 -0.00034 146 4XX 0.00086 -0.00143 -0.00002 -0.00003 0.00008 147 4YY -0.00179 0.00120 0.00003 0.00001 -0.00002 148 4ZZ 0.00069 -0.00027 -0.00003 -0.00002 -0.00005 149 4XY 0.00055 0.00061 -0.00001 -0.00006 0.00010 150 4XZ 0.00053 0.00098 0.00007 0.00006 -0.00004 151 4YZ -0.00055 0.00117 0.00000 -0.00004 0.00008 152 18 H 1S -0.00143 -0.00268 -0.00005 0.00002 -0.00028 153 2S -0.00422 -0.00708 0.00002 0.00015 -0.00072 154 19 H 1S 0.00716 -0.03760 -0.00052 -0.00001 -0.00062 155 2S 0.00784 -0.05671 -0.00156 -0.00003 -0.00030 156 20 H 1S -0.00204 0.00205 -0.00011 -0.00025 0.00013 157 2S 0.00021 0.00176 -0.00042 -0.00023 0.00016 158 21 H 1S -0.00082 0.00558 0.00036 -0.00008 0.00017 159 2S 0.00195 0.01799 0.00049 0.00014 0.00024 160 22 O 1S 0.00037 0.00203 0.00012 -0.00006 -0.00009 161 2S -0.00187 -0.00469 -0.00040 -0.00001 0.00011 162 2PX 0.00897 -0.00512 -0.00037 -0.00118 0.00060 163 2PY 0.00445 -0.01502 -0.00005 -0.00062 0.00073 164 2PZ 0.00997 0.01360 0.00004 -0.00083 -0.00058 165 3S 0.00168 -0.01648 -0.00096 0.00016 0.00036 166 3PX 0.00916 -0.00468 -0.00054 -0.00087 0.00060 167 3PY 0.00267 -0.01312 -0.00008 -0.00053 0.00064 168 3PZ 0.00574 0.00908 -0.00005 -0.00053 -0.00045 169 4XX -0.00008 0.00016 0.00002 -0.00005 0.00000 170 4YY -0.00036 -0.00033 0.00001 -0.00002 0.00002 171 4ZZ -0.00037 0.00081 0.00000 0.00000 0.00000 172 4XY 0.00025 -0.00015 -0.00001 0.00000 -0.00001 173 4XZ 0.00040 0.00011 0.00001 -0.00001 -0.00001 174 4YZ 0.00027 0.00020 0.00001 -0.00006 0.00001 175 23 O 1S 0.00154 -0.00242 -0.00020 -0.00008 0.00034 176 2S -0.00342 0.00452 0.00030 0.00015 -0.00067 177 2PX -0.01696 -0.02304 0.00164 -0.00041 -0.00167 178 2PY -0.00680 -0.01199 0.00000 0.00056 -0.00028 179 2PZ -0.03240 -0.06827 0.00069 0.00017 -0.00101 180 3S -0.00214 0.01992 0.00134 0.00073 -0.00167 181 3PX -0.01119 -0.01717 0.00136 -0.00012 -0.00143 182 3PY -0.00534 -0.01244 -0.00021 0.00035 -0.00008 183 3PZ -0.02288 -0.05037 0.00044 0.00028 -0.00102 184 4XX -0.00076 -0.00045 -0.00001 -0.00006 0.00008 185 4YY 0.00020 0.00040 -0.00008 0.00000 0.00005 186 4ZZ 0.00011 -0.00202 -0.00009 0.00000 0.00002 187 4XY 0.00086 0.00019 -0.00009 -0.00001 0.00010 188 4XZ -0.00041 -0.00048 0.00002 -0.00004 0.00003 189 4YZ 0.00133 0.00262 -0.00003 0.00003 0.00001 81 82 83 84 85 81 4XY 0.00093 82 4XZ 0.00071 0.00129 83 4YZ 0.00001 0.00011 0.00085 84 10 H 1S 0.00846 0.01175 0.00603 0.21534 85 2S 0.00804 0.01094 0.00493 0.17001 0.15203 86 11 H 1S -0.00923 -0.01025 0.00491 -0.02493 -0.04766 87 2S -0.00850 -0.01026 0.00367 -0.04824 -0.04974 88 12 C 1S -0.00008 -0.00016 0.00032 0.00759 0.00901 89 2S 0.00020 0.00034 -0.00028 -0.01870 -0.01931 90 2PX -0.01157 -0.00027 -0.00023 -0.01962 -0.03850 91 2PY 0.00019 0.00014 0.00024 -0.02873 -0.05198 92 2PZ -0.00041 -0.00080 -0.01042 -0.01318 -0.01488 93 3S 0.00073 0.00078 -0.00034 -0.02322 -0.02112 94 3PX -0.00534 -0.00008 -0.00003 -0.00924 -0.01704 95 3PY 0.00016 0.00001 -0.00012 -0.01580 -0.02205 96 3PZ -0.00008 -0.00052 -0.00538 -0.01221 -0.01042 97 4XX 0.00006 -0.00004 -0.00042 -0.00028 0.00098 98 4YY 0.00002 0.00005 0.00008 0.00233 -0.00083 99 4ZZ -0.00009 0.00001 0.00033 0.00096 0.00190 100 4XY 0.00087 0.00055 0.00002 0.00680 0.00690 101 4XZ -0.00055 0.00000 -0.00010 -0.00135 -0.00245 102 4YZ 0.00002 0.00010 0.00056 0.00413 0.00367 103 13 H 1S -0.00680 -0.00135 -0.00413 -0.02796 -0.03219 104 2S -0.00690 -0.00245 -0.00367 -0.03219 -0.03528 105 14 H 1S 0.00703 0.00089 -0.00308 0.01572 0.03051 106 2S 0.00672 0.00174 -0.00263 0.02908 0.04104 107 15 C 1S -0.00015 -0.00038 -0.00004 -0.00148 -0.00190 108 2S 0.00010 0.00079 0.00002 0.00355 0.00529 109 2PX 0.00023 0.00074 -0.00001 0.00277 0.00568 110 2PY 0.00027 0.00068 -0.00035 0.00100 0.00266 111 2PZ 0.00081 0.00079 -0.00024 0.00485 0.00689 112 3S 0.00010 0.00115 0.00009 0.00528 0.00624 113 3PX -0.00005 -0.00020 0.00001 -0.00304 -0.00198 114 3PY -0.00025 0.00000 -0.00026 -0.00225 -0.00179 115 3PZ 0.00037 0.00054 -0.00023 0.00347 0.00336 116 4XX -0.00004 -0.00005 -0.00001 -0.00050 -0.00070 117 4YY -0.00003 -0.00002 -0.00001 -0.00025 0.00001 118 4ZZ 0.00007 0.00004 0.00003 0.00028 0.00027 119 4XY 0.00001 -0.00001 0.00001 -0.00012 0.00041 120 4XZ -0.00002 -0.00004 0.00000 -0.00030 -0.00012 121 4YZ 0.00002 -0.00004 0.00000 -0.00004 0.00052 122 16 C 1S -0.00004 -0.00155 -0.00003 -0.00664 -0.00816 123 2S 0.00040 0.00369 0.00064 0.01694 0.02483 124 2PX -0.00010 0.00561 0.00163 0.02581 0.04247 125 2PY -0.00071 0.00218 0.00060 0.01011 0.01536 126 2PZ 0.00013 0.00700 0.00119 0.02336 0.04583 127 3S 0.00153 0.00449 -0.00120 0.02456 0.03224 128 3PX 0.00096 0.00332 0.00162 0.02909 0.03527 129 3PY 0.00049 0.00174 0.00109 0.01827 0.02214 130 3PZ 0.00041 0.00322 -0.00033 0.00908 0.01869 131 4XX 0.00000 -0.00005 0.00018 0.00087 0.00057 132 4YY 0.00005 -0.00004 -0.00012 0.00016 0.00020 133 4ZZ -0.00008 -0.00022 -0.00024 -0.00272 -0.00311 134 4XY 0.00002 0.00019 -0.00006 0.00073 0.00107 135 4XZ -0.00003 0.00016 -0.00014 -0.00064 -0.00041 136 4YZ 0.00003 0.00020 -0.00005 0.00068 0.00129 137 17 C 1S 0.00003 0.00011 -0.00002 -0.00019 -0.00166 138 2S -0.00029 -0.00049 -0.00056 -0.00114 -0.00020 139 2PX -0.00067 -0.00029 -0.00052 -0.00095 0.00232 140 2PY 0.00138 0.00025 -0.00022 0.00249 0.00193 141 2PZ -0.00049 -0.00004 -0.00076 -0.00088 -0.00233 142 3S -0.00141 -0.00085 0.00095 0.00606 0.01201 143 3PX -0.00122 -0.00041 -0.00097 -0.00432 -0.00620 144 3PY 0.00141 0.00061 0.00042 0.00988 0.00848 145 3PZ -0.00060 -0.00001 0.00055 0.00036 0.00201 146 4XX 0.00001 0.00003 -0.00008 0.00034 0.00020 147 4YY 0.00003 0.00005 -0.00008 0.00016 0.00011 148 4ZZ -0.00003 -0.00007 0.00025 -0.00005 0.00001 149 4XY 0.00000 0.00016 0.00015 0.00091 0.00142 150 4XZ 0.00001 -0.00005 0.00018 0.00014 0.00074 151 4YZ 0.00002 0.00019 0.00011 0.00069 0.00157 152 18 H 1S -0.00026 -0.00039 -0.00002 -0.00207 -0.00371 153 2S -0.00033 -0.00090 -0.00011 -0.00580 -0.00773 154 19 H 1S -0.00025 -0.00241 -0.00090 -0.01086 -0.01936 155 2S -0.00062 -0.00308 -0.00170 -0.02316 -0.03267 156 20 H 1S -0.00016 0.00018 0.00108 0.00209 0.00483 157 2S 0.00018 0.00096 0.00207 0.00613 0.00877 158 21 H 1S 0.00055 0.00060 0.00000 0.00362 0.00568 159 2S 0.00042 -0.00009 0.00018 -0.00035 0.00170 160 22 O 1S 0.00015 0.00003 0.00019 0.00027 0.00035 161 2S -0.00039 -0.00008 -0.00022 -0.00065 0.00016 162 2PX -0.00054 0.00051 -0.00070 0.00015 -0.00825 163 2PY 0.00015 0.00026 -0.00001 0.00219 0.00171 164 2PZ -0.00119 -0.00039 -0.00032 -0.00387 -0.01201 165 3S -0.00035 -0.00008 -0.00158 -0.00194 -0.00529 166 3PX -0.00027 0.00043 -0.00076 0.00028 -0.00719 167 3PY 0.00001 0.00015 -0.00024 0.00135 0.00040 168 3PZ -0.00087 -0.00039 -0.00019 -0.00357 -0.00937 169 4XX -0.00008 -0.00005 0.00002 -0.00039 -0.00038 170 4YY -0.00001 0.00003 0.00005 0.00011 0.00027 171 4ZZ 0.00002 0.00003 0.00011 0.00012 0.00053 172 4XY 0.00002 0.00002 -0.00006 -0.00006 -0.00042 173 4XZ 0.00002 -0.00001 -0.00001 -0.00004 -0.00012 174 4YZ -0.00006 0.00002 0.00000 -0.00003 -0.00016 175 23 O 1S -0.00011 0.00006 -0.00013 -0.00141 -0.00158 176 2S 0.00024 -0.00004 0.00014 0.00169 0.00194 177 2PX 0.00037 0.00008 0.00038 0.00441 0.00994 178 2PY 0.00015 -0.00056 -0.00040 -0.00105 0.00061 179 2PZ 0.00055 0.00109 -0.00079 0.00383 0.01928 180 3S 0.00055 -0.00029 0.00159 0.01307 0.01065 181 3PX 0.00016 -0.00028 0.00069 0.00405 0.00699 182 3PY 0.00000 -0.00062 -0.00052 -0.00499 -0.00349 183 3PZ 0.00038 0.00018 -0.00075 -0.00005 0.00953 184 4XX 0.00000 0.00022 -0.00001 0.00044 0.00123 185 4YY 0.00002 0.00004 -0.00005 -0.00019 -0.00029 186 4ZZ -0.00003 -0.00017 -0.00011 -0.00145 -0.00165 187 4XY -0.00004 0.00000 -0.00003 -0.00018 -0.00034 188 4XZ -0.00005 0.00002 0.00001 -0.00034 0.00014 189 4YZ -0.00003 -0.00010 0.00001 -0.00042 -0.00120 86 87 88 89 90 86 11 H 1S 0.21466 87 2S 0.16527 0.15501 88 12 C 1S 0.00908 0.01100 2.05154 89 2S -0.02193 -0.02277 -0.05380 0.30601 90 2PX 0.01958 0.03713 0.00053 0.00078 0.41276 91 2PY -0.02899 -0.05132 0.00223 -0.00188 0.00173 92 2PZ -0.00456 -0.00343 -0.00316 0.00328 0.00173 93 3S -0.03357 -0.03142 -0.18745 0.28606 -0.00722 94 3PX 0.01021 0.01687 0.00179 -0.00203 0.18595 95 3PY -0.01686 -0.02324 -0.00057 -0.00364 -0.00086 96 3PZ -0.00681 -0.00100 0.00137 0.00354 -0.00241 97 4XX -0.00017 0.00084 -0.01814 0.00083 -0.00301 98 4YY 0.00190 -0.00132 -0.01548 -0.00521 0.00013 99 4ZZ 0.00116 0.00229 -0.01597 -0.00412 0.00293 100 4XY -0.00703 -0.00672 -0.00009 0.00008 -0.01564 101 4XZ 0.00089 0.00174 -0.00031 0.00081 0.01918 102 4YZ 0.00308 0.00263 0.00174 -0.00350 -0.00024 103 13 H 1S 0.01572 0.02908 -0.05379 0.10515 0.21285 104 2S 0.03051 0.04104 -0.00797 0.02498 0.18939 105 14 H 1S -0.02550 -0.02904 -0.05362 0.10275 -0.22736 106 2S -0.02904 -0.03502 -0.00534 0.01864 -0.19538 107 15 C 1S 0.00202 0.00138 -0.00063 0.00116 -0.00365 108 2S -0.00552 -0.00460 0.00102 -0.00333 0.00929 109 2PX -0.00365 -0.00342 0.00114 -0.00360 0.00722 110 2PY -0.00404 -0.00624 0.00043 0.00061 -0.00353 111 2PZ -0.00934 0.00008 0.00373 -0.00581 0.01948 112 3S -0.00886 -0.00788 0.00328 -0.00301 0.01420 113 3PX 0.00377 0.00289 -0.00010 0.00186 -0.00647 114 3PY 0.00180 0.00544 0.00148 -0.00201 0.00329 115 3PZ -0.01049 -0.00197 0.00235 -0.00368 0.01752 116 4XX 0.00042 0.00056 -0.00040 0.00010 -0.00094 117 4YY 0.00007 0.00095 -0.00015 0.00022 -0.00034 118 4ZZ -0.00023 -0.00137 0.00018 -0.00016 0.00053 119 4XY 0.00019 0.00144 -0.00011 0.00062 -0.00003 120 4XZ 0.00042 0.00098 -0.00014 0.00016 -0.00065 121 4YZ 0.00002 0.00304 -0.00022 0.00050 -0.00040 122 16 C 1S 0.00428 0.00442 -0.00254 0.00516 0.00064 123 2S -0.00924 -0.01126 0.00511 -0.00791 -0.00110 124 2PX -0.01012 -0.01083 0.00529 -0.00884 -0.00326 125 2PY -0.00513 -0.00660 -0.00294 0.00333 -0.00437 126 2PZ -0.01595 -0.03032 0.00464 -0.00797 -0.00133 127 3S -0.02614 -0.02700 0.01061 -0.02802 -0.01370 128 3PX -0.00813 -0.00169 0.00088 -0.00071 -0.00977 129 3PY -0.00541 -0.00164 -0.00138 0.00296 -0.01170 130 3PZ -0.01468 -0.01868 0.00266 -0.00991 -0.00499 131 4XX 0.00060 -0.00179 -0.00001 0.00018 0.00051 132 4YY -0.00026 0.00102 -0.00008 0.00016 0.00038 133 4ZZ 0.00002 0.00133 -0.00039 0.00068 -0.00089 134 4XY -0.00039 -0.00136 -0.00011 0.00030 -0.00045 135 4XZ -0.00088 -0.00281 0.00041 -0.00083 -0.00047 136 4YZ -0.00073 -0.00084 -0.00004 0.00050 -0.00030 137 17 C 1S -0.00174 -0.00603 -0.00252 0.00418 -0.00564 138 2S 0.00375 0.01279 0.00448 -0.01311 0.01409 139 2PX 0.00616 0.01316 0.00659 -0.01391 0.01375 140 2PY -0.00397 -0.00026 -0.00022 0.00381 -0.00829 141 2PZ 0.00451 0.01178 0.00917 -0.02287 0.01351 142 3S 0.02355 0.04132 0.00941 -0.00791 0.03810 143 3PX 0.00890 0.00861 0.00457 -0.01120 0.02610 144 3PY -0.00535 -0.00208 -0.00157 0.00727 -0.01738 145 3PZ 0.00660 0.01110 0.00822 -0.00764 0.01312 146 4XX -0.00014 0.00026 0.00029 -0.00099 0.00000 147 4YY -0.00034 -0.00055 0.00036 -0.00105 0.00056 148 4ZZ 0.00075 0.00013 -0.00178 0.00299 -0.00149 149 4XY -0.00023 -0.00052 -0.00018 0.00057 -0.00014 150 4XZ 0.00079 0.00171 -0.00068 0.00157 -0.00056 151 4YZ -0.00046 -0.00083 -0.00021 0.00060 -0.00067 152 18 H 1S 0.00225 0.00273 -0.00120 0.00158 -0.00481 153 2S 0.00548 0.00779 -0.00199 0.00328 -0.01078 154 19 H 1S 0.00340 0.01380 -0.00103 0.00055 -0.00092 155 2S 0.00250 0.01340 -0.00250 0.00183 0.00307 156 20 H 1S 0.00034 -0.00344 -0.00604 0.01227 -0.00312 157 2S -0.00301 -0.01101 -0.00814 0.02021 -0.01075 158 21 H 1S -0.00344 -0.00259 0.00271 -0.00427 0.00924 159 2S 0.00721 -0.00019 0.00032 -0.00008 -0.00785 160 22 O 1S 0.00044 -0.00017 -0.00081 0.00140 -0.00324 161 2S -0.00061 0.00111 0.00236 -0.00289 0.00727 162 2PX -0.00258 -0.01760 0.00479 -0.01640 0.01337 163 2PY -0.00222 0.00904 -0.00076 -0.00279 -0.00522 164 2PZ 0.00350 -0.01747 0.00316 -0.01367 0.02170 165 3S -0.00501 -0.00371 0.00081 -0.00737 0.01566 166 3PX -0.00384 -0.01811 0.00184 -0.01121 0.00755 167 3PY -0.00247 0.00676 -0.00014 -0.00355 0.00121 168 3PZ 0.00294 -0.01229 0.00137 -0.00830 0.01355 169 4XX 0.00055 0.00076 0.00034 -0.00064 0.00069 170 4YY -0.00006 0.00046 0.00021 -0.00014 0.00033 171 4ZZ 0.00003 -0.00025 -0.00008 0.00099 -0.00103 172 4XY -0.00026 -0.00059 0.00015 -0.00074 0.00038 173 4XZ 0.00007 -0.00028 -0.00016 0.00003 -0.00121 174 4YZ 0.00000 -0.00053 0.00019 -0.00071 0.00138 175 23 O 1S 0.00103 -0.00377 0.00050 -0.00106 -0.00045 176 2S -0.00336 0.00535 -0.00045 0.00165 0.00026 177 2PX -0.00260 0.02323 -0.00323 0.00572 0.00132 178 2PY -0.00227 0.03100 0.00002 0.00013 -0.00394 179 2PZ -0.01201 0.05103 -0.00296 0.00625 -0.00735 180 3S 0.00041 0.01757 -0.00525 0.00947 0.00527 181 3PX 0.00192 0.02292 -0.00337 0.00717 0.00248 182 3PY -0.00043 0.02193 0.00097 -0.00042 -0.00453 183 3PZ -0.00759 0.03768 -0.00312 0.00530 -0.00678 184 4XX -0.00095 -0.00056 0.00037 -0.00011 -0.00076 185 4YY -0.00072 -0.00271 0.00025 -0.00027 0.00010 186 4ZZ 0.00028 0.00064 0.00034 -0.00018 -0.00018 187 4XY -0.00002 -0.00052 0.00008 -0.00012 -0.00019 188 4XZ 0.00070 0.00103 0.00001 0.00004 -0.00022 189 4YZ 0.00079 -0.00165 0.00017 -0.00013 -0.00002 91 92 93 94 95 91 2PY 0.38130 92 2PZ -0.00898 0.38501 93 3S 0.00475 -0.03191 0.30554 94 3PX 0.00109 -0.00060 -0.00641 0.08490 95 3PY 0.17520 -0.00427 0.00287 0.00022 0.08708 96 3PZ -0.00507 0.18467 -0.01986 -0.00271 -0.00460 97 4XX -0.01098 0.01520 0.00074 -0.00139 -0.00469 98 4YY 0.01559 -0.00009 -0.00444 0.00009 0.00628 99 4ZZ -0.00820 -0.01088 -0.00219 0.00130 -0.00327 100 4XY -0.00040 -0.00017 0.00055 -0.00708 -0.00008 101 4XZ -0.00008 0.00271 0.00067 0.00841 -0.00039 102 4YZ 0.00149 -0.01115 -0.00290 0.00002 0.00109 103 13 H 1S -0.08997 0.13583 0.08382 0.09415 -0.04358 104 2S -0.07452 0.12248 0.00630 0.08407 -0.03491 105 14 H 1S -0.09234 0.10876 0.09101 -0.10334 -0.04146 106 2S -0.07466 0.09645 0.00721 -0.08625 -0.02894 107 15 C 1S 0.00058 0.00151 0.00170 -0.00192 -0.00077 108 2S -0.00137 -0.00371 0.00157 0.00337 0.00099 109 2PX -0.00247 -0.00523 0.00308 0.00262 -0.00072 110 2PY 0.00084 0.00545 -0.01255 0.00063 -0.00262 111 2PZ 0.00420 -0.00575 -0.02454 0.00958 0.00623 112 3S -0.00399 -0.00877 0.00278 0.00660 -0.00136 113 3PX 0.00252 -0.00191 0.00637 -0.00291 0.00144 114 3PY 0.00147 0.00475 -0.00632 0.00017 -0.00115 115 3PZ 0.00411 -0.00655 -0.00634 0.00768 0.00492 116 4XX 0.00068 0.00045 0.00189 -0.00058 0.00054 117 4YY 0.00006 -0.00026 -0.00039 -0.00013 0.00026 118 4ZZ -0.00030 -0.00039 -0.00168 0.00036 -0.00062 119 4XY -0.00012 -0.00032 -0.00030 0.00023 -0.00115 120 4XZ 0.00008 -0.00009 -0.00070 -0.00018 0.00028 121 4YZ -0.00012 -0.00008 0.00091 -0.00073 -0.00106 122 16 C 1S 0.00226 -0.00841 0.01212 0.00064 -0.00022 123 2S -0.00498 0.01279 -0.02538 0.00236 -0.00149 124 2PX -0.01221 0.01226 -0.03596 -0.00085 -0.00804 125 2PY -0.00712 -0.01374 0.02519 0.00024 -0.00448 126 2PZ -0.00988 0.01074 -0.02211 0.00396 -0.01030 127 3S -0.00772 0.07535 -0.06839 -0.00219 -0.00424 128 3PX -0.01480 0.00179 -0.00767 -0.00457 -0.00924 129 3PY -0.00238 -0.01712 0.01690 -0.00526 0.00242 130 3PZ 0.00088 0.02154 -0.01555 -0.00104 -0.00143 131 4XX -0.00120 -0.00062 0.00086 0.00049 -0.00086 132 4YY 0.00175 0.00114 0.00021 -0.00004 0.00179 133 4ZZ -0.00040 -0.00082 0.00135 -0.00056 -0.00069 134 4XY 0.00058 -0.00040 0.00073 -0.00003 0.00055 135 4XZ -0.00101 0.00100 -0.00303 -0.00007 -0.00053 136 4YZ -0.00080 -0.00097 0.00134 0.00017 -0.00055 137 17 C 1S -0.00049 -0.00707 0.00448 -0.00604 -0.00022 138 2S 0.00285 0.02463 -0.01032 0.00660 0.00457 139 2PX 0.00060 0.03288 -0.02583 0.00752 0.00470 140 2PY 0.00485 -0.00020 -0.01596 -0.00785 0.00630 141 2PZ 0.00694 0.03366 -0.04223 -0.00418 0.01278 142 3S -0.00496 0.00343 0.00632 0.01686 0.00970 143 3PX -0.00610 0.03777 -0.00982 0.01165 0.00145 144 3PY 0.00227 -0.02398 0.01165 -0.01117 0.00520 145 3PZ 0.00356 0.00079 -0.01092 0.00196 0.00668 146 4XX 0.00016 0.00319 -0.00147 -0.00071 -0.00059 147 4YY 0.00135 0.00310 -0.00392 0.00051 0.00060 148 4ZZ -0.00182 -0.00939 0.00587 -0.00011 -0.00040 149 4XY -0.00097 -0.00220 -0.00044 0.00018 -0.00049 150 4XZ -0.00151 -0.00523 0.00038 -0.00013 -0.00120 151 4YZ 0.00011 -0.00060 0.00161 0.00006 -0.00046 152 18 H 1S 0.00151 0.00278 0.00667 -0.00259 0.00143 153 2S 0.00552 0.00282 0.01125 -0.00550 0.00422 154 19 H 1S 0.00127 -0.00031 0.00605 -0.00232 0.00204 155 2S 0.00294 -0.00208 0.01343 -0.00220 -0.00021 156 20 H 1S -0.00863 -0.03154 0.03359 0.00593 -0.00716 157 2S -0.01126 -0.06317 0.04504 0.00119 -0.00784 158 21 H 1S -0.00113 -0.00208 -0.01646 0.00455 0.00082 159 2S -0.00092 0.00569 -0.01820 -0.00275 -0.00195 160 22 O 1S -0.00141 -0.00342 0.00971 -0.00213 -0.00154 161 2S 0.00427 0.00369 -0.01962 0.00505 0.00342 162 2PX 0.00542 0.01499 0.00135 0.00325 0.01696 163 2PY -0.00520 0.00420 0.03636 -0.01463 -0.00680 164 2PZ 0.00598 -0.00501 0.00327 0.01380 0.03240 165 3S 0.00270 0.03214 -0.03687 0.00947 0.00214 166 3PX 0.00185 0.01573 0.00372 0.00201 0.01119 167 3PY -0.00367 0.00977 0.02137 -0.00794 -0.00534 168 3PZ 0.00504 -0.00633 0.00365 0.00936 0.02288 169 4XX 0.00068 0.00005 -0.00052 0.00032 0.00076 170 4YY 0.00041 -0.00077 0.00197 -0.00048 -0.00020 171 4ZZ -0.00009 -0.00314 0.00101 -0.00013 -0.00011 172 4XY 0.00052 0.00116 0.00013 -0.00021 0.00086 173 4XZ -0.00018 0.00013 0.00013 -0.00067 0.00041 174 4YZ 0.00037 -0.00027 -0.00009 0.00076 0.00133 175 23 O 1S 0.00007 0.00155 -0.00237 0.00065 -0.00037 176 2S 0.00151 -0.00181 0.00621 -0.00232 0.00187 177 2PX -0.00213 -0.00836 0.02780 0.00097 -0.00897 178 2PY 0.00488 0.00491 -0.00445 -0.01059 0.00445 179 2PZ 0.00101 0.00100 0.00667 -0.00942 -0.00997 180 3S -0.00707 -0.02017 0.01570 -0.00197 -0.00168 181 3PX -0.00426 -0.01229 0.02332 0.00046 -0.00916 182 3PY 0.00433 0.00614 -0.00467 -0.00837 0.00267 183 3PZ 0.00244 0.00043 0.00769 -0.00725 -0.00574 184 4XX 0.00031 0.00054 -0.00028 -0.00015 0.00008 185 4YY 0.00063 0.00053 0.00030 0.00043 0.00036 186 4ZZ 0.00072 0.00035 -0.00069 -0.00014 0.00037 187 4XY -0.00016 0.00024 -0.00041 -0.00019 0.00025 188 4XZ -0.00024 -0.00001 0.00000 -0.00011 -0.00040 189 4YZ -0.00010 0.00015 -0.00011 0.00018 0.00027 96 97 98 99 100 96 3PZ 0.09966 97 4XX 0.00708 0.00112 98 4YY -0.00038 -0.00039 0.00123 99 4ZZ -0.00452 -0.00008 -0.00030 0.00093 100 4XY -0.00001 0.00012 -0.00003 -0.00010 0.00093 101 4XZ 0.00132 -0.00008 0.00002 0.00008 -0.00071 102 4YZ -0.00560 -0.00052 0.00023 0.00035 0.00001 103 13 H 1S 0.06521 0.00670 -0.00521 -0.00128 -0.00846 104 2S 0.05817 0.00550 -0.00370 -0.00039 -0.00804 105 14 H 1S 0.05389 0.00914 -0.00542 -0.00381 0.00923 106 2S 0.04085 0.00779 -0.00374 -0.00295 0.00850 107 15 C 1S 0.00096 -0.00017 0.00003 -0.00012 0.00015 108 2S -0.00470 -0.00004 -0.00040 0.00034 -0.00010 109 2PX -0.00589 0.00015 -0.00045 0.00035 -0.00023 110 2PY 0.00777 0.00030 -0.00016 -0.00019 0.00027 111 2PZ 0.00036 0.00041 0.00018 -0.00026 -0.00081 112 3S -0.00684 -0.00024 -0.00048 0.00055 -0.00010 113 3PX -0.00426 0.00006 -0.00009 -0.00014 0.00005 114 3PY 0.00867 0.00010 0.00003 -0.00012 -0.00025 115 3PZ -0.00731 -0.00006 0.00012 -0.00028 -0.00037 116 4XX -0.00109 0.00002 -0.00002 -0.00007 0.00004 117 4YY -0.00071 -0.00002 0.00003 -0.00002 0.00003 118 4ZZ 0.00194 0.00000 0.00002 0.00007 -0.00007 119 4XY 0.00124 -0.00006 -0.00003 0.00006 0.00001 120 4XZ -0.00028 0.00002 0.00000 -0.00001 0.00002 121 4YZ 0.00235 -0.00004 -0.00003 0.00004 0.00002 122 16 C 1S -0.00436 -0.00040 -0.00006 0.00030 -0.00003 123 2S 0.00708 0.00088 0.00013 -0.00025 0.00029 124 2PX 0.01062 0.00102 -0.00019 0.00009 0.00067 125 2PY -0.01296 -0.00032 -0.00199 0.00154 0.00138 126 2PZ 0.00345 0.00080 -0.00049 0.00025 0.00049 127 3S 0.03902 0.00332 0.00113 -0.00232 0.00141 128 3PX 0.00106 0.00055 -0.00048 0.00021 0.00122 129 3PY -0.00939 -0.00029 -0.00169 0.00147 0.00141 130 3PZ 0.00964 0.00093 -0.00013 -0.00034 0.00060 131 4XX -0.00143 -0.00002 -0.00003 0.00008 -0.00001 132 4YY 0.00120 0.00003 0.00001 -0.00002 -0.00003 133 4ZZ -0.00027 -0.00003 -0.00002 -0.00005 0.00003 134 4XY -0.00061 0.00001 0.00006 -0.00010 0.00000 135 4XZ 0.00098 0.00007 0.00006 -0.00004 -0.00001 136 4YZ -0.00117 0.00000 0.00004 -0.00008 0.00002 137 17 C 1S -0.00566 -0.00053 0.00025 -0.00113 0.00004 138 2S 0.01454 0.00085 -0.00103 0.00133 -0.00040 139 2PX 0.02604 0.00027 -0.00194 0.00396 0.00010 140 2PY 0.01041 0.00025 0.00151 -0.00164 -0.00071 141 2PZ 0.04168 0.00051 -0.00195 0.00335 -0.00013 142 3S -0.00181 0.00051 -0.00251 0.00234 -0.00153 143 3PX 0.01279 0.00131 -0.00087 0.00060 -0.00096 144 3PY -0.00758 -0.00066 0.00023 0.00002 0.00049 145 3PZ 0.00529 -0.00027 -0.00102 0.00158 -0.00041 146 4XX 0.00499 0.00007 -0.00012 0.00018 0.00000 147 4YY 0.00147 0.00006 0.00030 -0.00025 -0.00005 148 4ZZ -0.00792 -0.00023 -0.00008 0.00008 0.00008 149 4XY -0.00130 0.00003 -0.00010 -0.00004 0.00002 150 4XZ -0.00015 -0.00024 -0.00015 0.00045 0.00003 151 4YZ -0.00087 0.00001 -0.00004 -0.00005 0.00003 152 18 H 1S -0.00268 -0.00005 0.00002 -0.00028 0.00026 153 2S -0.00708 0.00002 0.00015 -0.00072 0.00033 154 19 H 1S 0.00205 -0.00011 -0.00025 0.00013 0.00016 155 2S 0.00176 -0.00042 -0.00023 0.00016 -0.00018 156 20 H 1S -0.03760 -0.00052 -0.00001 -0.00062 0.00025 157 2S -0.05671 -0.00156 -0.00003 -0.00030 0.00062 158 21 H 1S 0.00558 0.00036 -0.00008 0.00017 -0.00055 159 2S 0.01799 0.00049 0.00014 0.00024 -0.00042 160 22 O 1S -0.00242 -0.00020 -0.00008 0.00034 0.00011 161 2S 0.00452 0.00030 0.00015 -0.00067 -0.00024 162 2PX -0.02304 0.00164 -0.00041 -0.00167 -0.00037 163 2PY 0.01199 0.00000 -0.00056 0.00028 0.00015 164 2PZ -0.06827 0.00069 0.00017 -0.00101 -0.00055 165 3S 0.01992 0.00134 0.00073 -0.00167 -0.00055 166 3PX -0.01717 0.00136 -0.00012 -0.00143 -0.00016 167 3PY 0.01244 0.00021 -0.00035 0.00008 0.00000 168 3PZ -0.05037 0.00044 0.00028 -0.00102 -0.00038 169 4XX -0.00045 -0.00001 -0.00006 0.00008 0.00000 170 4YY 0.00040 -0.00008 0.00000 0.00005 -0.00002 171 4ZZ -0.00202 -0.00009 0.00000 0.00002 0.00003 172 4XY -0.00019 0.00009 0.00001 -0.00010 -0.00004 173 4XZ -0.00048 0.00002 -0.00004 0.00003 0.00005 174 4YZ -0.00262 0.00003 -0.00003 -0.00001 -0.00003 175 23 O 1S 0.00203 0.00012 -0.00006 -0.00009 -0.00015 176 2S -0.00469 -0.00040 -0.00001 0.00011 0.00039 177 2PX -0.00512 -0.00037 -0.00118 0.00060 0.00054 178 2PY 0.01502 0.00005 0.00062 -0.00073 0.00015 179 2PZ 0.01360 0.00004 -0.00083 -0.00058 0.00119 180 3S -0.01648 -0.00096 0.00016 0.00036 0.00035 181 3PX -0.00468 -0.00054 -0.00087 0.00060 0.00027 182 3PY 0.01312 0.00008 0.00053 -0.00064 0.00001 183 3PZ 0.00908 -0.00005 -0.00053 -0.00045 0.00087 184 4XX 0.00016 0.00002 -0.00005 0.00000 0.00008 185 4YY -0.00033 0.00001 -0.00002 0.00002 0.00001 186 4ZZ 0.00081 0.00000 0.00000 0.00000 -0.00002 187 4XY 0.00015 0.00001 0.00000 0.00001 0.00002 188 4XZ 0.00011 0.00001 -0.00001 -0.00001 -0.00002 189 4YZ -0.00020 -0.00001 0.00006 -0.00001 -0.00006 101 102 103 104 105 101 4XZ 0.00129 102 4YZ -0.00011 0.00085 103 13 H 1S 0.01175 -0.00603 0.21534 104 2S 0.01094 -0.00493 0.17001 0.15203 105 14 H 1S -0.01025 -0.00491 -0.02493 -0.04766 0.21466 106 2S -0.01026 -0.00367 -0.04824 -0.04974 0.16527 107 15 C 1S -0.00038 0.00004 -0.00148 -0.00190 0.00202 108 2S 0.00079 -0.00002 0.00355 0.00529 -0.00552 109 2PX 0.00074 0.00001 0.00277 0.00568 -0.00365 110 2PY -0.00068 -0.00035 -0.00100 -0.00266 0.00404 111 2PZ 0.00079 0.00024 0.00485 0.00689 -0.00934 112 3S 0.00115 -0.00009 0.00528 0.00624 -0.00886 113 3PX -0.00020 -0.00001 -0.00304 -0.00198 0.00377 114 3PY 0.00000 -0.00026 0.00225 0.00179 -0.00180 115 3PZ 0.00054 0.00023 0.00347 0.00336 -0.01049 116 4XX -0.00005 0.00001 -0.00050 -0.00070 0.00042 117 4YY -0.00002 0.00001 -0.00025 0.00001 0.00007 118 4ZZ 0.00004 -0.00003 0.00028 0.00027 -0.00023 119 4XY 0.00001 0.00001 0.00012 -0.00041 -0.00019 120 4XZ -0.00004 0.00000 -0.00030 -0.00012 0.00042 121 4YZ 0.00004 0.00000 0.00004 -0.00052 -0.00002 122 16 C 1S 0.00011 0.00002 -0.00019 -0.00166 -0.00174 123 2S -0.00049 0.00056 -0.00114 -0.00020 0.00375 124 2PX -0.00029 0.00052 -0.00095 0.00232 0.00616 125 2PY -0.00025 -0.00022 -0.00249 -0.00193 0.00397 126 2PZ -0.00004 0.00076 -0.00088 -0.00233 0.00451 127 3S -0.00085 -0.00095 0.00606 0.01201 0.02355 128 3PX -0.00041 0.00097 -0.00432 -0.00620 0.00890 129 3PY -0.00061 0.00042 -0.00988 -0.00848 0.00535 130 3PZ -0.00001 -0.00055 0.00036 0.00201 0.00660 131 4XX 0.00003 0.00008 0.00034 0.00020 -0.00014 132 4YY 0.00005 0.00008 0.00016 0.00011 -0.00034 133 4ZZ -0.00007 -0.00025 -0.00005 0.00001 0.00075 134 4XY -0.00016 0.00015 -0.00091 -0.00142 0.00023 135 4XZ -0.00005 -0.00018 0.00014 0.00074 0.00079 136 4YZ -0.00019 0.00011 -0.00069 -0.00157 0.00046 137 17 C 1S -0.00155 0.00003 -0.00664 -0.00816 0.00428 138 2S 0.00369 -0.00064 0.01694 0.02483 -0.00924 139 2PX 0.00561 -0.00163 0.02581 0.04247 -0.01012 140 2PY -0.00218 0.00060 -0.01011 -0.01536 0.00513 141 2PZ 0.00700 -0.00119 0.02336 0.04583 -0.01595 142 3S 0.00449 0.00120 0.02456 0.03224 -0.02614 143 3PX 0.00332 -0.00162 0.02909 0.03527 -0.00813 144 3PY -0.00174 0.00109 -0.01827 -0.02214 0.00541 145 3PZ 0.00322 0.00033 0.00908 0.01869 -0.01468 146 4XX -0.00005 -0.00018 0.00087 0.00057 0.00060 147 4YY -0.00004 0.00012 0.00016 0.00020 -0.00026 148 4ZZ -0.00022 0.00024 -0.00272 -0.00311 0.00002 149 4XY -0.00019 -0.00006 -0.00073 -0.00107 0.00039 150 4XZ 0.00016 0.00014 -0.00064 -0.00041 -0.00088 151 4YZ -0.00020 -0.00005 -0.00068 -0.00129 0.00073 152 18 H 1S -0.00039 0.00002 -0.00207 -0.00371 0.00225 153 2S -0.00090 0.00011 -0.00580 -0.00773 0.00548 154 19 H 1S 0.00018 -0.00108 0.00209 0.00483 0.00034 155 2S 0.00096 -0.00207 0.00613 0.00877 -0.00301 156 20 H 1S -0.00241 0.00090 -0.01086 -0.01936 0.00340 157 2S -0.00308 0.00170 -0.02316 -0.03267 0.00250 158 21 H 1S 0.00060 0.00000 0.00362 0.00568 -0.00344 159 2S -0.00009 -0.00018 -0.00035 0.00170 0.00721 160 22 O 1S 0.00006 0.00013 -0.00141 -0.00158 0.00103 161 2S -0.00004 -0.00014 0.00169 0.00194 -0.00336 162 2PX 0.00008 -0.00038 0.00441 0.00994 -0.00260 163 2PY 0.00056 -0.00040 0.00105 -0.00061 0.00227 164 2PZ 0.00109 0.00079 0.00383 0.01928 -0.01201 165 3S -0.00029 -0.00159 0.01307 0.01065 0.00041 166 3PX -0.00028 -0.00069 0.00405 0.00699 0.00192 167 3PY 0.00062 -0.00052 0.00499 0.00349 0.00043 168 3PZ 0.00018 0.00075 -0.00005 0.00953 -0.00759 169 4XX 0.00022 0.00001 0.00044 0.00123 -0.00095 170 4YY 0.00004 0.00005 -0.00019 -0.00029 -0.00072 171 4ZZ -0.00017 0.00011 -0.00145 -0.00165 0.00028 172 4XY 0.00000 -0.00003 0.00018 0.00034 0.00002 173 4XZ 0.00002 -0.00001 -0.00034 0.00014 0.00070 174 4YZ 0.00010 0.00001 0.00042 0.00120 -0.00079 175 23 O 1S 0.00003 -0.00019 0.00027 0.00035 0.00044 176 2S -0.00008 0.00022 -0.00065 0.00016 -0.00061 177 2PX 0.00051 0.00070 0.00015 -0.00825 -0.00258 178 2PY -0.00026 -0.00001 -0.00219 -0.00171 0.00222 179 2PZ -0.00039 0.00032 -0.00387 -0.01201 0.00350 180 3S -0.00008 0.00158 -0.00194 -0.00529 -0.00501 181 3PX 0.00043 0.00076 0.00028 -0.00719 -0.00384 182 3PY -0.00015 -0.00024 -0.00135 -0.00040 0.00247 183 3PZ -0.00039 0.00019 -0.00357 -0.00937 0.00294 184 4XX -0.00005 -0.00002 -0.00039 -0.00038 0.00055 185 4YY 0.00003 -0.00005 0.00011 0.00027 -0.00006 186 4ZZ 0.00003 -0.00011 0.00012 0.00053 0.00003 187 4XY -0.00002 -0.00006 0.00006 0.00042 0.00026 188 4XZ -0.00001 0.00001 -0.00004 -0.00012 0.00007 189 4YZ -0.00002 0.00000 0.00003 0.00016 0.00000 106 107 108 109 110 106 2S 0.15501 107 15 C 1S 0.00138 2.04971 108 2S -0.00460 -0.06450 0.34149 109 2PX -0.00342 0.01452 -0.02656 0.42249 110 2PY 0.00624 0.00000 0.00000 0.00000 0.29843 111 2PZ 0.00008 -0.01341 0.01985 0.04010 0.00000 112 3S -0.00788 -0.14867 0.25560 -0.04053 0.00000 113 3PX 0.00289 0.00767 -0.01791 0.15681 0.00000 114 3PY -0.00544 0.00000 0.00000 0.00000 0.07137 115 3PZ -0.00197 -0.01395 0.02515 0.00694 0.00000 116 4XX 0.00056 -0.01769 0.00025 -0.02254 0.00000 117 4YY 0.00095 -0.01315 -0.01012 0.01681 0.00000 118 4ZZ -0.00137 -0.01728 -0.00125 0.00689 0.00000 119 4XY -0.00144 0.00000 0.00000 0.00000 0.02216 120 4XZ 0.00098 -0.00058 0.00096 -0.01427 0.00000 121 4YZ -0.00304 0.00000 0.00000 0.00000 -0.01930 122 16 C 1S -0.00603 -0.00308 0.00555 0.01138 0.00176 123 2S 0.01279 0.00579 -0.01478 -0.02844 -0.00516 124 2PX 0.01316 -0.00779 0.01914 0.03166 0.04271 125 2PY 0.00026 -0.01124 0.03451 0.02058 -0.02458 126 2PZ 0.01178 0.00495 -0.01146 -0.02107 -0.03247 127 3S 0.04132 0.00768 -0.01100 -0.04655 0.01773 128 3PX 0.00861 -0.00446 0.00642 0.01640 0.03931 129 3PY 0.00208 -0.00850 0.02018 0.00780 -0.02952 130 3PZ 0.01110 0.00220 -0.00014 -0.01245 -0.01589 131 4XX 0.00026 0.00015 0.00013 0.00350 -0.00217 132 4YY -0.00055 0.00103 -0.00289 -0.00370 -0.00182 133 4ZZ 0.00013 -0.00126 0.00282 0.00312 0.00488 134 4XY 0.00052 -0.00199 0.00468 0.00544 0.00848 135 4XZ 0.00171 -0.00025 0.00015 -0.00202 0.00017 136 4YZ 0.00083 0.00092 -0.00220 -0.00298 -0.00440 137 17 C 1S 0.00442 -0.00308 0.00555 0.01138 -0.00176 138 2S -0.01126 0.00579 -0.01478 -0.02844 0.00516 139 2PX -0.01083 -0.00779 0.01914 0.03166 -0.04271 140 2PY 0.00660 0.01124 -0.03451 -0.02058 -0.02458 141 2PZ -0.03032 0.00495 -0.01146 -0.02107 0.03247 142 3S -0.02700 0.00768 -0.01100 -0.04655 -0.01773 143 3PX -0.00169 -0.00446 0.00642 0.01640 -0.03931 144 3PY 0.00164 0.00850 -0.02018 -0.00780 -0.02952 145 3PZ -0.01868 0.00220 -0.00014 -0.01245 0.01589 146 4XX -0.00179 0.00015 0.00013 0.00350 0.00217 147 4YY 0.00102 0.00103 -0.00289 -0.00370 0.00182 148 4ZZ 0.00133 -0.00126 0.00282 0.00312 -0.00488 149 4XY 0.00136 0.00199 -0.00468 -0.00544 0.00848 150 4XZ -0.00281 -0.00025 0.00015 -0.00202 -0.00017 151 4YZ 0.00084 -0.00092 0.00220 0.00298 -0.00440 152 18 H 1S 0.00273 -0.05954 0.12476 -0.26653 0.00000 153 2S 0.00779 -0.01408 0.03989 -0.21440 0.00000 154 19 H 1S -0.00344 -0.00579 0.01550 0.01447 0.02634 155 2S -0.01101 -0.00715 0.01916 0.02193 0.02990 156 20 H 1S 0.01380 -0.00579 0.01550 0.01447 -0.02634 157 2S 0.01340 -0.00715 0.01916 0.02193 -0.02990 158 21 H 1S -0.00259 -0.05886 0.11958 0.05206 0.00000 159 2S -0.00019 -0.00970 0.02954 0.06717 0.00000 160 22 O 1S -0.00377 0.00397 -0.00223 -0.01683 0.02927 161 2S 0.00535 -0.00796 0.00434 0.04147 -0.06931 162 2PX 0.02323 0.02476 -0.04937 -0.05168 0.12586 163 2PY -0.03100 -0.06122 0.13505 0.14885 -0.22025 164 2PZ 0.05103 -0.02474 0.05052 0.05332 -0.13581 165 3S 0.01757 0.02192 -0.05771 0.02490 -0.03653 166 3PX 0.02292 0.00612 -0.01383 -0.03281 0.04784 167 3PY -0.02193 -0.03576 0.07829 0.08427 -0.13285 168 3PZ 0.03768 -0.00806 0.01750 0.01593 -0.06848 169 4XX -0.00056 0.00010 -0.00081 -0.01036 0.00286 170 4YY -0.00271 -0.00706 0.01317 0.01109 -0.00937 171 4ZZ 0.00064 0.00004 0.00006 0.00089 0.00024 172 4XY 0.00052 0.00292 -0.00544 0.00403 0.00154 173 4XZ 0.00103 0.00128 -0.00175 0.00244 0.00103 174 4YZ 0.00165 -0.00380 0.00696 0.00546 -0.00605 175 23 O 1S -0.00017 0.00397 -0.00223 -0.01683 -0.02927 176 2S 0.00111 -0.00796 0.00434 0.04147 0.06931 177 2PX -0.01760 0.02476 -0.04937 -0.05168 -0.12586 178 2PY -0.00904 0.06122 -0.13505 -0.14885 -0.22025 179 2PZ -0.01747 -0.02474 0.05052 0.05332 0.13581 180 3S -0.00371 0.02192 -0.05771 0.02490 0.03653 181 3PX -0.01811 0.00612 -0.01383 -0.03281 -0.04784 182 3PY -0.00676 0.03576 -0.07829 -0.08427 -0.13285 183 3PZ -0.01229 -0.00806 0.01750 0.01593 0.06848 184 4XX 0.00076 0.00010 -0.00081 -0.01036 -0.00286 185 4YY 0.00046 -0.00706 0.01317 0.01109 0.00937 186 4ZZ -0.00025 0.00004 0.00006 0.00089 -0.00024 187 4XY 0.00059 -0.00292 0.00544 -0.00403 0.00154 188 4XZ -0.00028 0.00128 -0.00175 0.00244 -0.00103 189 4YZ 0.00053 0.00380 -0.00696 -0.00546 -0.00605 111 112 113 114 115 111 2PZ 0.42352 112 3S 0.05641 0.22657 113 3PX 0.01730 -0.01252 0.06343 114 3PY 0.00000 0.00000 0.00000 0.02918 115 3PZ 0.13637 0.02738 0.00435 0.00000 0.05832 116 4XX -0.01146 0.00190 -0.00711 0.00000 -0.00039 117 4YY -0.01523 -0.01228 0.00573 0.00000 -0.00375 118 4ZZ 0.02542 0.00273 0.00141 0.00000 0.00350 119 4XY 0.00000 0.00000 0.00000 0.00413 0.00000 120 4XZ 0.00805 0.00341 -0.00450 0.00000 0.00331 121 4YZ 0.00000 0.00000 0.00000 -0.00171 0.00000 122 16 C 1S -0.00674 0.00985 0.00953 0.00159 -0.00497 123 2S 0.01580 -0.01173 -0.01603 -0.00392 0.00885 124 2PX -0.02351 0.02931 0.01375 0.03521 -0.02018 125 2PY -0.02115 0.05252 0.01915 0.00001 -0.01797 126 2PZ 0.00366 -0.02241 -0.01509 -0.03100 -0.00174 127 3S 0.02695 -0.00156 -0.02005 0.00522 0.01289 128 3PX -0.02182 0.00453 0.00781 0.01617 -0.00179 129 3PY -0.00637 0.02742 0.00700 -0.00024 -0.00825 130 3PZ -0.00540 -0.00203 -0.00533 -0.00870 0.00003 131 4XX -0.00148 -0.00221 0.00008 -0.00420 -0.00242 132 4YY 0.00285 -0.00283 -0.00181 0.00077 0.00131 133 4ZZ -0.00239 0.00378 0.00263 0.00319 0.00090 134 4XY -0.00537 0.00422 0.00238 0.00289 -0.00185 135 4XZ 0.00170 0.00203 -0.00103 0.00131 -0.00210 136 4YZ 0.00158 -0.00217 -0.00113 -0.00214 0.00105 137 17 C 1S -0.00674 0.00985 0.00953 -0.00159 -0.00497 138 2S 0.01580 -0.01173 -0.01603 0.00392 0.00885 139 2PX -0.02351 0.02931 0.01375 -0.03521 -0.02018 140 2PY 0.02115 -0.05252 -0.01915 0.00001 0.01797 141 2PZ 0.00366 -0.02241 -0.01509 0.03100 -0.00174 142 3S 0.02695 -0.00156 -0.02005 -0.00522 0.01289 143 3PX -0.02182 0.00453 0.00781 -0.01617 -0.00179 144 3PY 0.00637 -0.02742 -0.00700 -0.00024 0.00825 145 3PZ -0.00540 -0.00203 -0.00533 0.00870 0.00003 146 4XX -0.00148 -0.00221 0.00008 0.00420 -0.00242 147 4YY 0.00285 -0.00283 -0.00181 -0.00077 0.00131 148 4ZZ -0.00239 0.00378 0.00263 -0.00319 0.00090 149 4XY 0.00537 -0.00422 -0.00238 0.00289 0.00185 150 4XZ 0.00170 0.00203 -0.00103 -0.00131 -0.00210 151 4YZ -0.00158 0.00217 0.00113 -0.00214 -0.00105 152 18 H 1S -0.08220 0.10273 -0.09787 0.00000 -0.00728 153 2S -0.08828 0.03296 -0.07332 0.00000 -0.00387 154 19 H 1S -0.01194 0.02596 0.01227 0.02370 0.00102 155 2S -0.02581 0.02595 0.01710 0.02548 0.00148 156 20 H 1S -0.01194 0.02596 0.01227 -0.02370 0.00102 157 2S -0.02581 0.02595 0.01710 -0.02548 0.00148 158 21 H 1S 0.27021 0.11441 0.01394 0.00000 0.07960 159 2S 0.23480 0.03769 0.01487 0.00000 0.04600 160 22 O 1S 0.01440 0.02845 0.00403 0.00281 -0.00200 161 2S -0.03426 -0.07199 -0.00868 -0.00238 0.00447 162 2PX 0.05259 -0.02775 -0.00623 0.04854 0.04811 163 2PY -0.13647 0.09671 0.05416 -0.01078 -0.04742 164 2PZ -0.04612 0.03536 0.03972 -0.07166 0.04321 165 3S -0.02563 -0.13646 -0.01805 0.00578 0.01388 166 3PX 0.01391 -0.00389 -0.00247 0.01934 0.02756 167 3PY -0.08195 0.05698 0.03100 -0.00149 -0.02838 168 3PZ -0.04153 0.01002 0.02005 -0.04208 0.02798 169 4XX 0.00020 0.00039 -0.00348 0.00090 0.00083 170 4YY -0.01012 0.00981 0.00390 -0.00041 -0.00373 171 4ZZ 0.00802 0.00231 0.00081 -0.00110 0.00171 172 4XY 0.00329 -0.00419 0.00190 0.00180 0.00215 173 4XZ -0.00251 -0.00071 0.00161 -0.00024 -0.00052 174 4YZ 0.00245 0.00532 0.00270 -0.00271 0.00321 175 23 O 1S 0.01440 0.02845 0.00403 -0.00281 -0.00200 176 2S -0.03426 -0.07199 -0.00868 0.00238 0.00447 177 2PX 0.05259 -0.02775 -0.00623 -0.04854 0.04811 178 2PY 0.13647 -0.09671 -0.05416 -0.01078 0.04742 179 2PZ -0.04612 0.03536 0.03972 0.07166 0.04321 180 3S -0.02563 -0.13646 -0.01805 -0.00578 0.01388 181 3PX 0.01391 -0.00389 -0.00247 -0.01934 0.02756 182 3PY 0.08195 -0.05698 -0.03100 -0.00149 0.02838 183 3PZ -0.04153 0.01002 0.02005 0.04208 0.02798 184 4XX 0.00020 0.00039 -0.00348 -0.00090 0.00083 185 4YY -0.01012 0.00981 0.00390 0.00041 -0.00373 186 4ZZ 0.00802 0.00231 0.00081 0.00110 0.00171 187 4XY -0.00329 0.00419 -0.00190 0.00180 -0.00215 188 4XZ -0.00251 -0.00071 0.00161 0.00024 -0.00052 189 4YZ -0.00245 -0.00532 -0.00270 -0.00271 -0.00321 116 117 118 119 120 116 4XX 0.00328 117 4YY -0.00122 0.00365 118 4ZZ -0.00162 -0.00163 0.00373 119 4XY 0.00000 0.00000 0.00000 0.00265 120 4XZ 0.00045 -0.00044 -0.00020 0.00000 0.00101 121 4YZ 0.00000 0.00000 0.00000 -0.00092 0.00000 122 16 C 1S -0.00197 0.00179 -0.00059 -0.00084 -0.00016 123 2S 0.00430 -0.00405 0.00117 0.00159 0.00000 124 2PX -0.00992 0.01064 -0.00321 -0.00406 0.00330 125 2PY 0.00070 -0.00488 0.00150 -0.00165 0.00041 126 2PZ 0.00605 -0.00511 0.00139 0.00177 -0.00146 127 3S 0.00423 -0.00352 -0.00022 0.00173 0.00224 128 3PX -0.00115 0.00586 -0.00534 0.00294 0.00110 129 3PY -0.00006 -0.00242 0.00123 -0.00303 0.00026 130 3PZ 0.00422 -0.00247 -0.00124 -0.00038 -0.00018 131 4XX -0.00029 -0.00054 0.00103 0.00005 -0.00063 132 4YY -0.00009 0.00027 -0.00007 -0.00042 0.00023 133 4ZZ 0.00017 0.00053 -0.00096 0.00044 0.00025 134 4XY 0.00001 -0.00003 -0.00019 0.00022 -0.00033 135 4XZ -0.00091 0.00003 0.00076 -0.00083 0.00024 136 4YZ 0.00016 0.00009 -0.00016 -0.00004 0.00017 137 17 C 1S -0.00197 0.00179 -0.00059 0.00084 -0.00016 138 2S 0.00430 -0.00405 0.00117 -0.00159 0.00000 139 2PX -0.00992 0.01064 -0.00321 0.00406 0.00330 140 2PY -0.00070 0.00488 -0.00150 -0.00165 -0.00041 141 2PZ 0.00605 -0.00511 0.00139 -0.00177 -0.00146 142 3S 0.00423 -0.00352 -0.00022 -0.00173 0.00224 143 3PX -0.00115 0.00586 -0.00534 -0.00294 0.00110 144 3PY 0.00006 0.00242 -0.00123 -0.00303 -0.00026 145 3PZ 0.00422 -0.00247 -0.00124 0.00038 -0.00018 146 4XX -0.00029 -0.00054 0.00103 -0.00005 -0.00063 147 4YY -0.00009 0.00027 -0.00007 0.00042 0.00023 148 4ZZ 0.00017 0.00053 -0.00096 -0.00044 0.00025 149 4XY -0.00001 0.00003 0.00019 0.00022 0.00033 150 4XZ -0.00091 0.00003 0.00076 0.00083 0.00024 151 4YZ -0.00016 -0.00009 0.00016 -0.00004 -0.00017 152 18 H 1S 0.01981 -0.01193 -0.01129 0.00000 0.00774 153 2S 0.02034 -0.00681 -0.01479 0.00000 0.00642 154 19 H 1S -0.00039 0.00121 -0.00252 0.00084 0.00092 155 2S 0.00124 0.00231 -0.00530 0.00150 0.00062 156 20 H 1S -0.00039 0.00121 -0.00252 -0.00084 0.00092 157 2S 0.00124 0.00231 -0.00530 -0.00150 0.00062 158 21 H 1S -0.01145 -0.01334 0.02158 0.00000 0.00266 159 2S -0.01643 -0.01078 0.02668 0.00000 0.00000 160 22 O 1S 0.00273 -0.00629 0.00219 0.00412 0.00157 161 2S -0.00594 0.01486 -0.00423 -0.00966 -0.00387 162 2PX 0.02191 -0.01478 -0.00501 -0.00608 0.00065 163 2PY 0.00162 -0.00439 -0.00041 -0.02051 -0.01207 164 2PZ 0.00872 0.01700 -0.02862 -0.01822 0.00485 165 3S -0.00886 0.02373 -0.00808 -0.00744 -0.00166 166 3PX 0.01435 -0.00804 -0.00570 -0.00689 0.00055 167 3PY 0.00198 -0.00376 -0.00003 -0.01283 -0.00731 168 3PZ 0.00807 0.01123 -0.02075 -0.01158 0.00369 169 4XX 0.00105 -0.00068 -0.00034 -0.00006 0.00039 170 4YY 0.00000 -0.00038 0.00008 -0.00072 -0.00090 171 4ZZ -0.00049 -0.00031 0.00066 0.00021 0.00026 172 4XY 0.00070 -0.00053 0.00004 -0.00056 -0.00029 173 4XZ 0.00013 0.00029 -0.00047 0.00002 0.00001 174 4YZ 0.00005 0.00058 -0.00085 -0.00077 0.00019 175 23 O 1S 0.00273 -0.00629 0.00219 -0.00412 0.00157 176 2S -0.00594 0.01486 -0.00423 0.00966 -0.00387 177 2PX 0.02191 -0.01478 -0.00501 0.00608 0.00065 178 2PY -0.00162 0.00439 0.00041 -0.02051 0.01207 179 2PZ 0.00872 0.01700 -0.02862 0.01822 0.00485 180 3S -0.00886 0.02373 -0.00808 0.00744 -0.00166 181 3PX 0.01435 -0.00804 -0.00570 0.00689 0.00055 182 3PY -0.00198 0.00376 0.00003 -0.01283 0.00731 183 3PZ 0.00807 0.01123 -0.02075 0.01158 0.00369 184 4XX 0.00105 -0.00068 -0.00034 0.00006 0.00039 185 4YY 0.00000 -0.00038 0.00008 0.00072 -0.00090 186 4ZZ -0.00049 -0.00031 0.00066 -0.00021 0.00026 187 4XY -0.00070 0.00053 -0.00004 -0.00056 0.00029 188 4XZ 0.00013 0.00029 -0.00047 -0.00002 0.00001 189 4YZ -0.00005 -0.00058 0.00085 -0.00077 -0.00019 121 122 123 124 125 121 4YZ 0.00290 122 16 C 1S -0.00003 2.05238 123 2S -0.00011 -0.05880 0.32845 124 2PX -0.00026 -0.01343 0.02703 0.33721 125 2PY 0.00278 0.00314 -0.00491 0.03124 0.40986 126 2PZ -0.00054 0.00984 -0.01368 0.04077 -0.02466 127 3S 0.00074 -0.19346 0.28562 0.06023 -0.03587 128 3PX -0.00002 -0.01796 0.03480 0.10401 0.01625 129 3PY 0.00267 0.01354 -0.01286 0.02813 0.16582 130 3PZ 0.00120 -0.00348 -0.01044 0.02463 -0.00925 131 4XX -0.00099 -0.01362 -0.00741 -0.01031 0.00903 132 4YY 0.00035 -0.01456 -0.00626 0.00260 -0.01858 133 4ZZ 0.00043 -0.01654 -0.00116 0.00178 0.01231 134 4XY -0.00045 -0.00058 0.00106 0.00932 -0.00079 135 4XZ -0.00031 -0.00013 -0.00002 0.01842 -0.00060 136 4YZ 0.00023 0.00209 -0.00429 -0.00059 -0.00181 137 17 C 1S 0.00003 0.01044 -0.02187 -0.00080 0.06242 138 2S 0.00011 -0.02187 0.03291 -0.00075 -0.12884 139 2PX 0.00026 -0.00080 -0.00075 0.02754 0.00005 140 2PY 0.00278 -0.06242 0.12884 -0.00005 -0.33915 141 2PZ 0.00054 -0.00416 0.00563 -0.00682 0.00696 142 3S -0.00074 0.01433 0.01439 0.00372 -0.13494 143 3PX 0.00002 0.00459 -0.01168 0.01446 -0.00571 144 3PY 0.00267 -0.00446 0.02681 -0.00287 -0.13627 145 3PZ -0.00120 -0.00172 0.01304 -0.00566 0.00679 146 4XX 0.00099 0.00286 -0.00675 -0.00020 0.01293 147 4YY -0.00035 -0.00751 0.01372 -0.00025 -0.01283 148 4ZZ -0.00043 0.00234 -0.00573 0.00015 0.00878 149 4XY -0.00045 -0.00033 0.00107 0.00741 0.00121 150 4XZ 0.00031 -0.00033 0.00077 -0.00001 -0.00123 151 4YZ 0.00023 0.00065 -0.00081 0.00226 -0.00044 152 18 H 1S 0.00000 -0.00611 0.01419 -0.02788 0.00572 153 2S 0.00000 -0.00598 0.01422 -0.04132 -0.00386 154 19 H 1S 0.00187 -0.05851 0.11574 -0.00451 0.10815 155 2S 0.00271 -0.01276 0.02891 -0.02123 0.09428 156 20 H 1S -0.00187 0.01005 -0.02228 0.00850 0.03212 157 2S -0.00271 0.01225 -0.02251 0.00744 0.05657 158 21 H 1S 0.00000 -0.00121 0.00289 -0.00766 0.00309 159 2S 0.00000 -0.00057 0.00183 -0.00230 -0.00426 160 22 O 1S -0.00482 -0.00109 0.00490 -0.00674 0.00008 161 2S 0.01149 0.00446 -0.01210 0.01839 0.01143 162 2PX -0.01727 0.00594 -0.01463 -0.01307 0.04714 163 2PY 0.02127 0.02071 -0.04596 0.02911 0.06994 164 2PZ -0.01360 -0.00188 0.00380 0.00477 -0.03137 165 3S 0.01038 -0.00359 -0.01122 0.03155 -0.03249 166 3PX -0.01080 0.00420 -0.01289 -0.00879 0.03330 167 3PY 0.01379 0.01474 -0.03571 0.01944 0.05640 168 3PZ -0.01137 -0.00218 0.00383 0.00489 -0.02555 169 4XX -0.00035 0.00008 0.00025 -0.00068 0.00328 170 4YY 0.00098 0.00135 -0.00162 0.00108 0.00365 171 4ZZ -0.00029 0.00042 0.00019 0.00083 0.00328 172 4XY -0.00034 -0.00056 0.00100 -0.00125 -0.00618 173 4XZ -0.00044 -0.00009 0.00010 0.00046 0.00047 174 4YZ -0.00037 0.00049 -0.00127 0.00148 0.00354 175 23 O 1S 0.00482 0.00372 -0.00591 0.03096 -0.00578 176 2S -0.01149 -0.00729 0.00825 -0.07066 0.02102 177 2PX 0.01727 -0.05746 0.11570 -0.26686 0.09650 178 2PY 0.02127 0.02218 -0.04223 0.09399 -0.00894 179 2PZ 0.01360 0.02145 -0.04809 0.11999 -0.03155 180 3S -0.01038 0.02129 -0.02776 -0.05849 -0.02857 181 3PX 0.01080 -0.02506 0.05613 -0.15651 0.05818 182 3PY 0.01379 0.01653 -0.03283 0.07330 -0.01960 183 3PZ 0.01137 0.00811 -0.02055 0.05228 -0.01856 184 4XX 0.00035 -0.00579 0.00927 -0.00138 0.00753 185 4YY -0.00098 -0.00081 -0.00013 -0.00381 -0.00023 186 4ZZ 0.00029 0.00001 -0.00176 0.00226 0.00341 187 4XY -0.00034 0.00430 -0.00814 0.01290 0.00509 188 4XZ 0.00044 0.00352 -0.00560 0.00421 -0.00181 189 4YZ -0.00037 -0.00152 0.00298 -0.00544 -0.00332 126 127 128 129 130 126 2PZ 0.41110 127 3S -0.02067 0.33641 128 3PX 0.01504 0.04178 0.05442 129 3PY -0.00733 -0.03831 0.00725 0.08234 130 3PZ 0.15444 0.00505 0.00824 -0.00221 0.06707 131 4XX 0.01752 -0.01155 -0.00480 0.00249 0.00392 132 4YY -0.00146 -0.00364 -0.00080 -0.00501 0.00023 133 4ZZ -0.01764 0.00298 0.00271 0.00380 -0.00499 134 4XY -0.00046 0.00350 0.00293 -0.00074 0.00064 135 4XZ -0.00040 0.00314 0.00182 0.00068 0.00023 136 4YZ 0.01358 -0.00597 -0.00007 -0.00035 0.00459 137 17 C 1S -0.00416 0.01433 0.00459 0.00446 -0.00172 138 2S 0.00563 0.01439 -0.01168 -0.02681 0.01304 139 2PX -0.00682 0.00372 0.01446 0.00287 -0.00566 140 2PY -0.00696 0.13494 0.00571 -0.13627 -0.00679 141 2PZ 0.00740 0.02995 -0.00687 0.01219 0.01710 142 3S 0.02995 -0.03820 -0.00894 -0.01131 0.01336 143 3PX -0.00687 -0.00894 0.00512 0.00026 0.00165 144 3PY -0.01219 0.01131 -0.00026 -0.04411 -0.00717 145 3PZ 0.01710 0.01336 0.00165 0.00717 0.01078 146 4XX -0.00146 -0.00638 -0.00113 0.00590 0.00007 147 4YY 0.00000 0.01569 0.00134 -0.00732 -0.00087 148 4ZZ -0.00105 -0.00831 0.00040 0.00393 -0.00076 149 4XY 0.00198 0.00290 0.00266 -0.00008 0.00068 150 4XZ 0.00033 -0.00036 -0.00007 -0.00007 -0.00120 151 4YZ 0.01121 -0.00347 0.00039 0.00087 0.00394 152 18 H 1S 0.01478 0.02395 -0.00368 0.00304 0.01475 153 2S 0.01465 0.02164 0.00040 -0.00429 0.01618 154 19 H 1S -0.25302 0.11083 0.01345 0.03586 -0.09139 155 2S -0.21711 0.03416 0.00623 0.03078 -0.07238 156 20 H 1S 0.01938 -0.05144 0.00123 0.01887 0.00387 157 2S 0.03289 -0.05068 0.00782 0.02235 0.00789 158 21 H 1S 0.00234 0.00498 -0.02039 0.00617 -0.00642 159 2S 0.01227 -0.00230 -0.03010 0.00355 -0.00952 160 22 O 1S 0.00556 -0.02014 -0.00338 0.00810 -0.00135 161 2S -0.01028 0.04188 0.00596 -0.01231 0.00470 162 2PX -0.00159 -0.02138 -0.01149 0.02825 0.02005 163 2PY -0.01298 -0.11769 -0.01702 0.08222 0.00967 164 2PZ -0.00903 0.01156 0.01061 -0.01988 0.00620 165 3S -0.04351 0.07242 0.02062 -0.04690 -0.00839 166 3PX -0.00526 -0.01637 -0.00941 0.01801 0.01204 167 3PY -0.01162 -0.08203 -0.01049 0.05836 0.00595 168 3PZ -0.00850 0.00911 0.00857 -0.01588 0.00363 169 4XX 0.00118 0.00036 -0.00044 0.00203 0.00131 170 4YY 0.00068 -0.00604 -0.00073 0.00421 0.00076 171 4ZZ 0.00167 -0.00124 -0.00014 0.00144 -0.00032 172 4XY 0.00048 -0.00039 -0.00123 -0.00119 0.00117 173 4XZ -0.00092 0.00026 0.00069 -0.00001 -0.00027 174 4YZ -0.00026 -0.00085 0.00079 0.00136 0.00037 175 23 O 1S -0.01779 0.04088 -0.00224 -0.00714 0.00926 176 2S 0.04079 -0.10183 0.00931 0.01618 -0.02140 177 2PX 0.13534 0.08251 -0.03533 0.01873 0.05834 178 2PY -0.04002 -0.07124 0.00685 0.04459 -0.01322 179 2PZ -0.04785 0.00479 0.12155 -0.01476 0.01266 180 3S 0.04289 -0.16129 0.01970 0.00314 -0.03160 181 3PX 0.06444 0.03680 -0.01047 0.00992 0.02936 182 3PY -0.03487 -0.04953 0.00782 0.02484 -0.01088 183 3PZ -0.04088 0.01283 0.07475 -0.00979 0.00596 184 4XX 0.00679 0.00852 0.00091 0.00283 0.00310 185 4YY 0.00152 0.00239 -0.00130 -0.00201 0.00108 186 4ZZ -0.00895 0.00084 -0.00078 0.00156 -0.00275 187 4XY -0.00709 -0.00749 0.00182 0.00375 -0.00281 188 4XZ 0.00532 -0.00306 0.00156 -0.00058 0.00305 189 4YZ 0.00093 0.00134 -0.00505 -0.00132 -0.00065 131 132 133 134 135 131 4XX 0.00336 132 4YY -0.00092 0.00183 133 4ZZ -0.00137 -0.00037 0.00221 134 4XY -0.00041 0.00002 0.00020 0.00129 135 4XZ -0.00032 0.00032 -0.00026 0.00052 0.00187 136 4YZ 0.00052 0.00026 -0.00055 -0.00019 -0.00018 137 17 C 1S 0.00286 -0.00751 0.00234 0.00033 -0.00033 138 2S -0.00675 0.01372 -0.00573 -0.00107 0.00077 139 2PX -0.00020 -0.00025 0.00015 -0.00741 -0.00001 140 2PY -0.01293 0.01283 -0.00878 0.00121 0.00123 141 2PZ -0.00146 0.00000 -0.00105 -0.00198 0.00033 142 3S -0.00638 0.01569 -0.00831 -0.00290 -0.00036 143 3PX -0.00113 0.00134 0.00040 -0.00266 -0.00007 144 3PY -0.00590 0.00732 -0.00393 -0.00008 0.00007 145 3PZ 0.00007 -0.00087 -0.00076 -0.00068 -0.00120 146 4XX 0.00041 -0.00040 0.00027 0.00013 0.00009 147 4YY -0.00040 0.00004 -0.00030 -0.00001 0.00001 148 4ZZ 0.00027 -0.00030 0.00048 -0.00001 -0.00019 149 4XY -0.00013 0.00001 0.00001 0.00022 0.00049 150 4XZ 0.00009 0.00001 -0.00019 -0.00049 0.00008 151 4YZ 0.00050 0.00006 -0.00052 0.00006 0.00004 152 18 H 1S -0.00282 0.00036 0.00079 -0.00053 -0.00162 153 2S -0.00397 0.00066 0.00210 -0.00107 -0.00432 154 19 H 1S -0.01300 -0.00564 0.01571 0.00099 -0.00091 155 2S -0.01183 -0.00417 0.01608 0.00042 -0.00260 156 20 H 1S 0.00232 0.00144 0.00008 0.00068 -0.00049 157 2S 0.00410 -0.00243 0.00107 0.00133 -0.00147 158 21 H 1S 0.00245 0.00013 -0.00287 -0.00122 0.00298 159 2S 0.00636 0.00052 -0.00682 -0.00213 0.00594 160 22 O 1S 0.00008 -0.00084 -0.00046 0.00009 -0.00015 161 2S -0.00010 0.00115 0.00109 -0.00022 0.00052 162 2PX -0.00062 0.00151 0.00144 0.00661 0.00027 163 2PY -0.00229 0.00260 0.00073 0.00335 0.00098 164 2PZ -0.00058 -0.00143 0.00197 -0.00188 -0.00268 165 3S -0.00343 0.00233 0.00317 -0.00181 0.00074 166 3PX 0.00018 0.00024 0.00102 0.00402 0.00048 167 3PY -0.00178 0.00178 0.00109 0.00182 0.00057 168 3PZ -0.00086 -0.00040 0.00150 -0.00049 -0.00164 169 4XX -0.00012 0.00016 0.00003 -0.00013 -0.00002 170 4YY 0.00007 -0.00009 0.00000 0.00046 -0.00005 171 4ZZ 0.00031 -0.00019 -0.00009 -0.00012 0.00015 172 4XY -0.00030 0.00051 -0.00024 0.00031 0.00001 173 4XZ -0.00002 -0.00022 0.00015 0.00003 -0.00005 174 4YZ 0.00006 -0.00024 0.00025 -0.00008 -0.00010 175 23 O 1S -0.00577 0.00129 0.00202 0.00461 0.00427 176 2S 0.01418 -0.00292 -0.00407 -0.01038 -0.00959 177 2PX 0.00478 -0.00996 0.00283 -0.01006 -0.02524 178 2PY -0.01416 0.01443 -0.00007 -0.01494 0.00694 179 2PZ -0.03039 0.00548 0.02386 0.00628 -0.01217 180 3S 0.01453 0.00138 -0.00699 -0.01560 -0.01056 181 3PX 0.00083 -0.00611 0.00411 -0.00500 -0.01689 182 3PY -0.01067 0.01026 0.00056 -0.00883 0.00517 183 3PZ -0.02112 0.00363 0.01669 0.00262 -0.01008 184 4XX -0.00006 -0.00040 0.00012 -0.00026 -0.00029 185 4YY 0.00075 -0.00067 -0.00004 0.00110 -0.00014 186 4ZZ -0.00058 0.00009 0.00052 0.00001 0.00042 187 4XY -0.00021 0.00027 0.00021 0.00015 0.00112 188 4XZ -0.00033 0.00022 0.00011 0.00023 0.00003 189 4YZ 0.00091 0.00004 -0.00101 -0.00023 0.00048 136 137 138 139 140 136 4YZ 0.00104 137 17 C 1S -0.00065 2.05238 138 2S 0.00081 -0.05880 0.32845 139 2PX -0.00226 -0.01343 0.02703 0.33721 140 2PY -0.00044 -0.00314 0.00491 -0.03124 0.40986 141 2PZ -0.01121 0.00984 -0.01368 0.04077 0.02466 142 3S 0.00347 -0.19346 0.28562 0.06023 0.03587 143 3PX -0.00039 -0.01796 0.03480 0.10401 -0.01625 144 3PY 0.00087 -0.01354 0.01286 -0.02813 0.16582 145 3PZ -0.00394 -0.00348 -0.01044 0.02463 0.00925 146 4XX -0.00050 -0.01362 -0.00741 -0.01031 -0.00903 147 4YY -0.00006 -0.01456 -0.00626 0.00260 0.01858 148 4ZZ 0.00052 -0.01654 -0.00116 0.00178 -0.01231 149 4XY 0.00006 0.00058 -0.00106 -0.00932 -0.00079 150 4XZ -0.00004 -0.00013 -0.00002 0.01842 0.00060 151 4YZ 0.00068 -0.00209 0.00429 0.00059 -0.00181 152 18 H 1S 0.00104 -0.00611 0.01419 -0.02788 -0.00572 153 2S 0.00172 -0.00598 0.01422 -0.04132 0.00386 154 19 H 1S -0.01062 0.01005 -0.02228 0.00850 -0.03212 155 2S -0.00864 0.01225 -0.02251 0.00744 -0.05657 156 20 H 1S 0.00763 -0.05851 0.11574 -0.00451 -0.10815 157 2S 0.00695 -0.01276 0.02891 -0.02123 -0.09428 158 21 H 1S -0.00058 -0.00121 0.00289 -0.00766 -0.00309 159 2S -0.00076 -0.00057 0.00183 -0.00230 0.00426 160 22 O 1S 0.00020 0.00372 -0.00591 0.03096 0.00578 161 2S -0.00037 -0.00729 0.00825 -0.07066 -0.02102 162 2PX -0.00322 -0.05746 0.11570 -0.26686 -0.09650 163 2PY -0.00140 -0.02218 0.04223 -0.09399 -0.00894 164 2PZ 0.00172 0.02145 -0.04809 0.11999 0.03155 165 3S -0.00041 0.02129 -0.02776 -0.05849 0.02857 166 3PX -0.00164 -0.02506 0.05613 -0.15651 -0.05818 167 3PY -0.00092 -0.01653 0.03283 -0.07330 -0.01960 168 3PZ 0.00148 0.00811 -0.02055 0.05228 0.01856 169 4XX -0.00009 -0.00579 0.00927 -0.00138 -0.00753 170 4YY -0.00017 -0.00081 -0.00013 -0.00381 0.00023 171 4ZZ 0.00028 0.00001 -0.00176 0.00226 -0.00341 172 4XY -0.00014 -0.00430 0.00814 -0.01290 0.00509 173 4XZ -0.00022 0.00352 -0.00560 0.00421 0.00181 174 4YZ 0.00002 0.00152 -0.00298 0.00544 -0.00332 175 23 O 1S -0.00215 -0.00109 0.00490 -0.00674 -0.00008 176 2S 0.00477 0.00446 -0.01210 0.01839 -0.01143 177 2PX 0.00648 0.00594 -0.01463 -0.01307 -0.04714 178 2PY 0.00728 -0.02071 0.04596 -0.02911 0.06994 179 2PZ 0.00158 -0.00188 0.00380 0.00477 0.03137 180 3S 0.00873 -0.00359 -0.01122 0.03155 0.03249 181 3PX 0.00349 0.00420 -0.01289 -0.00879 -0.03330 182 3PY 0.00418 -0.01474 0.03571 -0.01944 0.05640 183 3PZ 0.00136 -0.00218 0.00383 0.00489 0.02555 184 4XX 0.00022 0.00008 0.00025 -0.00068 -0.00328 185 4YY -0.00054 0.00135 -0.00162 0.00108 -0.00365 186 4ZZ -0.00035 0.00042 0.00019 0.00083 -0.00328 187 4XY -0.00015 0.00056 -0.00100 0.00125 -0.00618 188 4XZ 0.00025 -0.00009 0.00010 0.00046 -0.00047 189 4YZ -0.00004 -0.00049 0.00127 -0.00148 0.00354 141 142 143 144 145 141 2PZ 0.41110 142 3S -0.02067 0.33641 143 3PX 0.01504 0.04178 0.05442 144 3PY 0.00733 0.03831 -0.00725 0.08234 145 3PZ 0.15444 0.00505 0.00824 0.00221 0.06707 146 4XX 0.01752 -0.01155 -0.00480 -0.00249 0.00392 147 4YY -0.00146 -0.00364 -0.00080 0.00501 0.00023 148 4ZZ -0.01764 0.00298 0.00271 -0.00380 -0.00499 149 4XY 0.00046 -0.00350 -0.00293 -0.00074 -0.00064 150 4XZ -0.00040 0.00314 0.00182 -0.00068 0.00023 151 4YZ -0.01358 0.00597 0.00007 -0.00035 -0.00459 152 18 H 1S 0.01478 0.02395 -0.00368 -0.00304 0.01475 153 2S 0.01465 0.02164 0.00040 0.00429 0.01618 154 19 H 1S 0.01938 -0.05144 0.00123 -0.01887 0.00387 155 2S 0.03289 -0.05068 0.00782 -0.02235 0.00789 156 20 H 1S -0.25302 0.11083 0.01345 -0.03586 -0.09139 157 2S -0.21711 0.03416 0.00623 -0.03078 -0.07238 158 21 H 1S 0.00234 0.00498 -0.02039 -0.00617 -0.00642 159 2S 0.01227 -0.00230 -0.03010 -0.00355 -0.00952 160 22 O 1S -0.01779 0.04088 -0.00224 0.00714 0.00926 161 2S 0.04079 -0.10183 0.00931 -0.01618 -0.02140 162 2PX 0.13534 0.08251 -0.03533 -0.01873 0.05834 163 2PY 0.04002 0.07124 -0.00685 0.04459 0.01322 164 2PZ -0.04785 0.00479 0.12155 0.01476 0.01266 165 3S 0.04289 -0.16129 0.01970 -0.00314 -0.03160 166 3PX 0.06444 0.03680 -0.01047 -0.00992 0.02936 167 3PY 0.03487 0.04953 -0.00782 0.02484 0.01088 168 3PZ -0.04088 0.01283 0.07475 0.00979 0.00596 169 4XX 0.00679 0.00852 0.00091 -0.00283 0.00310 170 4YY 0.00152 0.00239 -0.00130 0.00201 0.00108 171 4ZZ -0.00895 0.00084 -0.00078 -0.00156 -0.00275 172 4XY 0.00709 0.00749 -0.00182 0.00375 0.00281 173 4XZ 0.00532 -0.00306 0.00156 0.00058 0.00305 174 4YZ -0.00093 -0.00134 0.00505 -0.00132 0.00065 175 23 O 1S 0.00556 -0.02014 -0.00338 -0.00810 -0.00135 176 2S -0.01028 0.04188 0.00596 0.01231 0.00470 177 2PX -0.00159 -0.02138 -0.01149 -0.02825 0.02005 178 2PY 0.01298 0.11769 0.01702 0.08222 -0.00967 179 2PZ -0.00903 0.01156 0.01061 0.01988 0.00620 180 3S -0.04351 0.07242 0.02062 0.04690 -0.00839 181 3PX -0.00526 -0.01637 -0.00941 -0.01801 0.01204 182 3PY 0.01162 0.08203 0.01049 0.05836 -0.00595 183 3PZ -0.00850 0.00911 0.00857 0.01588 0.00363 184 4XX 0.00118 0.00036 -0.00044 -0.00203 0.00131 185 4YY 0.00068 -0.00604 -0.00073 -0.00421 0.00076 186 4ZZ 0.00167 -0.00124 -0.00014 -0.00144 -0.00032 187 4XY -0.00048 0.00039 0.00123 -0.00119 -0.00117 188 4XZ -0.00092 0.00026 0.00069 0.00001 -0.00027 189 4YZ 0.00026 0.00085 -0.00079 0.00136 -0.00037 146 147 148 149 150 146 4XX 0.00336 147 4YY -0.00092 0.00183 148 4ZZ -0.00137 -0.00037 0.00221 149 4XY 0.00041 -0.00002 -0.00020 0.00129 150 4XZ -0.00032 0.00032 -0.00026 -0.00052 0.00187 151 4YZ -0.00052 -0.00026 0.00055 -0.00019 0.00018 152 18 H 1S -0.00282 0.00036 0.00079 0.00053 -0.00162 153 2S -0.00397 0.00066 0.00210 0.00107 -0.00432 154 19 H 1S 0.00232 0.00144 0.00008 -0.00068 -0.00049 155 2S 0.00410 -0.00243 0.00107 -0.00133 -0.00147 156 20 H 1S -0.01300 -0.00564 0.01571 -0.00099 -0.00091 157 2S -0.01183 -0.00417 0.01608 -0.00042 -0.00260 158 21 H 1S 0.00245 0.00013 -0.00287 0.00122 0.00298 159 2S 0.00636 0.00052 -0.00682 0.00213 0.00594 160 22 O 1S -0.00577 0.00129 0.00202 -0.00461 0.00427 161 2S 0.01418 -0.00292 -0.00407 0.01038 -0.00959 162 2PX 0.00478 -0.00996 0.00283 0.01006 -0.02524 163 2PY 0.01416 -0.01443 0.00007 -0.01494 -0.00694 164 2PZ -0.03039 0.00548 0.02386 -0.00628 -0.01217 165 3S 0.01453 0.00138 -0.00699 0.01560 -0.01056 166 3PX 0.00083 -0.00611 0.00411 0.00500 -0.01689 167 3PY 0.01067 -0.01026 -0.00056 -0.00883 -0.00517 168 3PZ -0.02112 0.00363 0.01669 -0.00262 -0.01008 169 4XX -0.00006 -0.00040 0.00012 0.00026 -0.00029 170 4YY 0.00075 -0.00067 -0.00004 -0.00110 -0.00014 171 4ZZ -0.00058 0.00009 0.00052 -0.00001 0.00042 172 4XY 0.00021 -0.00027 -0.00021 0.00015 -0.00112 173 4XZ -0.00033 0.00022 0.00011 -0.00023 0.00003 174 4YZ -0.00091 -0.00004 0.00101 -0.00023 -0.00048 175 23 O 1S 0.00008 -0.00084 -0.00046 -0.00009 -0.00015 176 2S -0.00010 0.00115 0.00109 0.00022 0.00052 177 2PX -0.00062 0.00151 0.00144 -0.00661 0.00027 178 2PY 0.00229 -0.00260 -0.00073 0.00335 -0.00098 179 2PZ -0.00058 -0.00143 0.00197 0.00188 -0.00268 180 3S -0.00343 0.00233 0.00317 0.00181 0.00074 181 3PX 0.00018 0.00024 0.00102 -0.00402 0.00048 182 3PY 0.00178 -0.00178 -0.00109 0.00182 -0.00057 183 3PZ -0.00086 -0.00040 0.00150 0.00049 -0.00164 184 4XX -0.00012 0.00016 0.00003 0.00013 -0.00002 185 4YY 0.00007 -0.00009 0.00000 -0.00046 -0.00005 186 4ZZ 0.00031 -0.00019 -0.00009 0.00012 0.00015 187 4XY 0.00030 -0.00051 0.00024 0.00031 -0.00001 188 4XZ -0.00002 -0.00022 0.00015 -0.00003 -0.00005 189 4YZ -0.00006 0.00024 -0.00025 -0.00008 0.00010 151 152 153 154 155 151 4YZ 0.00104 152 18 H 1S -0.00104 0.22416 153 2S -0.00172 0.17529 0.16295 154 19 H 1S -0.00763 0.00145 0.00299 0.22184 155 2S -0.00695 0.00549 0.01253 0.17495 0.16283 156 20 H 1S 0.01062 0.00145 0.00299 -0.02315 -0.02292 157 2S 0.00864 0.00549 0.01253 -0.02292 -0.01927 158 21 H 1S 0.00058 -0.04248 -0.08078 -0.00900 -0.02135 159 2S 0.00076 -0.09127 -0.12065 -0.02504 -0.04433 160 22 O 1S 0.00215 0.01143 0.00764 -0.00256 -0.00306 161 2S -0.00477 -0.02753 -0.01928 0.00643 0.00767 162 2PX -0.00648 0.05566 0.09613 0.01344 0.03095 163 2PY 0.00728 -0.01366 -0.03260 0.01108 0.03154 164 2PZ -0.00158 0.03195 0.07595 -0.00172 0.00539 165 3S -0.00873 -0.04430 -0.01806 0.01878 0.02029 166 3PX -0.00349 0.04535 0.06925 0.00890 0.02060 167 3PY 0.00418 -0.00456 -0.01535 0.01046 0.02583 168 3PZ -0.00136 0.03212 0.06622 -0.00066 0.00379 169 4XX -0.00022 0.00710 0.00693 0.00053 0.00098 170 4YY 0.00054 -0.00036 -0.00289 0.00028 0.00120 171 4ZZ 0.00035 -0.00234 -0.00295 -0.00111 -0.00211 172 4XY -0.00015 -0.00250 0.00064 -0.00111 -0.00032 173 4XZ -0.00025 -0.00100 0.00035 0.00115 0.00139 174 4YZ -0.00004 0.00019 0.00096 0.00068 0.00120 175 23 O 1S -0.00020 0.01143 0.00764 0.01256 0.01245 176 2S 0.00037 -0.02753 -0.01928 -0.02757 -0.02642 177 2PX 0.00322 0.05566 0.09613 0.00101 0.00796 178 2PY -0.00140 0.01366 0.03260 -0.00831 -0.00471 179 2PZ -0.00172 0.03195 0.07595 0.06436 0.11854 180 3S 0.00041 -0.04430 -0.01806 -0.06158 -0.05255 181 3PX 0.00164 0.04535 0.06925 0.01121 0.02161 182 3PY -0.00092 0.00456 0.01535 -0.00314 0.00142 183 3PZ -0.00148 0.03212 0.06622 0.05342 0.08788 184 4XX 0.00009 0.00710 0.00693 0.00138 -0.00017 185 4YY 0.00017 -0.00036 -0.00289 -0.00007 0.00023 186 4ZZ -0.00028 -0.00234 -0.00295 0.00561 0.00502 187 4XY -0.00014 0.00250 -0.00064 0.00167 0.00189 188 4XZ 0.00022 -0.00100 0.00035 -0.00447 -0.00190 189 4YZ 0.00002 -0.00019 -0.00096 -0.00261 -0.00483 156 157 158 159 160 156 20 H 1S 0.22184 157 2S 0.17495 0.16283 158 21 H 1S -0.00900 -0.02135 0.22505 159 2S -0.02504 -0.04433 0.19518 0.21975 160 22 O 1S 0.01256 0.01245 0.00811 0.00318 2.07574 161 2S -0.02757 -0.02642 -0.01797 -0.00568 -0.17677 162 2PX 0.00101 0.00796 -0.01594 -0.05975 0.01560 163 2PY 0.00831 0.00471 -0.01284 -0.02728 0.03787 164 2PZ 0.06436 0.11854 -0.07974 -0.17704 0.00175 165 3S -0.06158 -0.05255 -0.04363 -0.02100 -0.25001 166 3PX 0.01121 0.02161 -0.02002 -0.05546 0.00886 167 3PY 0.00314 -0.00142 -0.00880 -0.01755 0.02529 168 3PZ 0.05342 0.08788 -0.06952 -0.13407 0.00159 169 4XX 0.00138 -0.00017 -0.00187 -0.00334 -0.01615 170 4YY -0.00007 0.00023 0.00043 -0.00099 -0.01239 171 4ZZ 0.00561 0.00502 0.00544 0.00539 -0.01251 172 4XY -0.00167 -0.00189 -0.00027 -0.00093 0.00175 173 4XZ -0.00447 -0.00190 -0.00288 -0.00340 0.00345 174 4YZ 0.00261 0.00483 0.00141 -0.00385 -0.00123 175 23 O 1S -0.00256 -0.00306 0.00811 0.00318 0.00092 176 2S 0.00643 0.00767 -0.01797 -0.00568 -0.00153 177 2PX 0.01344 0.03095 -0.01594 -0.05975 0.00558 178 2PY -0.01108 -0.03154 0.01284 0.02728 -0.01197 179 2PZ -0.00172 0.00539 -0.07974 -0.17704 -0.00869 180 3S 0.01878 0.02029 -0.04363 -0.02100 -0.01363 181 3PX 0.00890 0.02060 -0.02002 -0.05546 0.00773 182 3PY -0.01046 -0.02583 0.00880 0.01755 -0.00532 183 3PZ -0.00066 0.00379 -0.06952 -0.13407 -0.00947 184 4XX 0.00053 0.00098 -0.00187 -0.00334 0.00054 185 4YY 0.00028 0.00120 0.00043 -0.00099 0.00035 186 4ZZ -0.00111 -0.00211 0.00544 0.00539 -0.00031 187 4XY 0.00111 0.00032 0.00027 0.00093 -0.00079 188 4XZ 0.00115 0.00139 -0.00288 -0.00340 -0.00012 189 4YZ -0.00068 -0.00120 -0.00141 0.00385 0.00055 161 162 163 164 165 161 2S 0.49703 162 2PX -0.03434 0.60698 163 2PY -0.06833 0.02639 0.66107 164 2PZ -0.00976 0.12482 -0.05396 0.76271 165 3S 0.59904 -0.06669 -0.22072 0.01541 0.78378 166 3PX -0.01914 0.36986 0.03458 0.14692 -0.03872 167 3PY -0.04615 0.04175 0.42578 -0.05518 -0.14332 168 3PZ -0.00857 0.12906 -0.05699 0.51418 0.01186 169 4XX -0.00108 0.01571 -0.00384 0.00195 -0.00244 170 4YY -0.00876 -0.00303 0.03946 -0.00532 -0.01942 171 4ZZ -0.00870 -0.00422 -0.00491 0.00004 -0.01016 172 4XY -0.00385 0.02485 0.01036 0.00345 -0.00643 173 4XZ -0.00735 0.00169 -0.00087 0.01090 -0.00733 174 4YZ 0.00245 0.00420 0.00034 0.02937 0.00260 175 23 O 1S -0.00153 0.00558 0.01197 -0.00869 -0.01363 176 2S 0.00309 -0.01084 -0.03070 0.01749 0.02778 177 2PX -0.01084 -0.02032 -0.00020 -0.01058 -0.04092 178 2PY 0.03070 0.00020 0.13283 -0.00989 0.06421 179 2PZ 0.01749 -0.01058 0.00989 -0.00780 0.06740 180 3S 0.02778 -0.04092 -0.06421 0.06740 0.08983 181 3PX -0.01672 -0.01659 0.00139 -0.02520 -0.03339 182 3PY 0.01394 -0.00245 0.10449 -0.01654 0.03350 183 3PZ 0.01955 -0.01734 0.00582 -0.00025 0.05600 184 4XX -0.00096 0.00283 -0.00315 0.00008 -0.00189 185 4YY -0.00116 -0.00043 0.00277 0.00106 -0.00573 186 4ZZ 0.00083 -0.00006 -0.00089 -0.00471 0.00123 187 4XY 0.00193 0.00062 0.00382 0.00053 0.00248 188 4XZ 0.00047 -0.00110 0.00271 0.00104 0.00043 189 4YZ -0.00122 0.00017 -0.00069 -0.00137 -0.00219 166 167 168 169 170 166 3PX 0.23649 167 3PY 0.03480 0.27751 168 3PZ 0.12495 -0.04815 0.35383 169 4XX 0.00901 -0.00150 0.00267 0.00107 170 4YY -0.00095 0.02494 -0.00518 -0.00028 0.00280 171 4ZZ -0.00271 -0.00334 -0.00013 0.00000 -0.00007 172 4XY 0.01494 0.00747 0.00382 0.00042 0.00039 173 4XZ 0.00178 -0.00085 0.00715 -0.00005 0.00002 174 4YZ 0.00529 -0.00054 0.01918 0.00005 -0.00003 175 23 O 1S 0.00773 0.00532 -0.00947 0.00054 0.00035 176 2S -0.01672 -0.01394 0.01955 -0.00096 -0.00116 177 2PX -0.01659 0.00245 -0.01734 0.00283 -0.00043 178 2PY -0.00139 0.10449 -0.00582 0.00315 -0.00277 179 2PZ -0.02520 0.01654 -0.00025 0.00008 0.00106 180 3S -0.03339 -0.03350 0.05600 -0.00189 -0.00573 181 3PX -0.01503 0.00365 -0.02224 0.00162 0.00042 182 3PY -0.00365 0.07945 -0.01080 0.00163 -0.00040 183 3PZ -0.02224 0.01080 0.00332 0.00041 0.00014 184 4XX 0.00162 -0.00163 0.00041 0.00042 -0.00027 185 4YY 0.00042 0.00040 0.00014 -0.00027 0.00085 186 4ZZ -0.00051 -0.00025 -0.00356 0.00004 -0.00017 187 4XY 0.00099 0.00289 0.00072 0.00010 0.00011 188 4XZ -0.00062 0.00170 0.00058 -0.00005 0.00013 189 4YZ 0.00076 -0.00080 -0.00068 0.00001 -0.00013 171 172 173 174 175 171 4ZZ 0.00072 172 4XY -0.00028 0.00151 173 4XZ -0.00002 0.00010 0.00049 174 4YZ 0.00006 0.00002 0.00036 0.00134 175 23 O 1S -0.00031 0.00079 -0.00012 -0.00055 2.07574 176 2S 0.00083 -0.00193 0.00047 0.00122 -0.17677 177 2PX -0.00006 -0.00062 -0.00110 -0.00017 0.01560 178 2PY 0.00089 0.00382 -0.00271 -0.00069 -0.03787 179 2PZ -0.00471 -0.00053 0.00104 0.00137 0.00175 180 3S 0.00123 -0.00248 0.00043 0.00219 -0.25001 181 3PX -0.00051 -0.00099 -0.00062 -0.00076 0.00886 182 3PY 0.00025 0.00289 -0.00170 -0.00080 -0.02529 183 3PZ -0.00356 -0.00072 0.00058 0.00068 0.00159 184 4XX 0.00004 -0.00010 -0.00005 -0.00001 -0.01615 185 4YY -0.00017 -0.00011 0.00013 0.00013 -0.01239 186 4ZZ 0.00012 -0.00004 -0.00007 -0.00005 -0.01251 187 4XY 0.00004 -0.00025 -0.00004 0.00014 -0.00175 188 4XZ -0.00007 0.00004 0.00003 0.00003 0.00345 189 4YZ 0.00005 0.00014 -0.00003 -0.00031 0.00123 176 177 178 179 180 176 2S 0.49703 177 2PX -0.03434 0.60698 178 2PY 0.06833 -0.02639 0.66107 179 2PZ -0.00976 0.12482 0.05396 0.76271 180 3S 0.59904 -0.06669 0.22072 0.01541 0.78378 181 3PX -0.01914 0.36986 -0.03458 0.14692 -0.03872 182 3PY 0.04615 -0.04175 0.42578 0.05518 0.14332 183 3PZ -0.00857 0.12906 0.05699 0.51418 0.01186 184 4XX -0.00108 0.01571 0.00384 0.00195 -0.00244 185 4YY -0.00876 -0.00303 -0.03946 -0.00532 -0.01942 186 4ZZ -0.00870 -0.00422 0.00491 0.00004 -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 -0.03480 0.27751 183 3PZ 0.12495 0.04815 0.35383 184 4XX 0.00901 0.00150 0.00267 0.00107 185 4YY -0.00095 -0.02494 -0.00518 -0.00028 0.00280 186 4ZZ -0.00271 0.00334 -0.00013 0.00000 -0.00007 187 4XY -0.01494 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 0.00049 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 0.24166 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 H 1S -0.00180 0.02859 0.00005 0.09912 0.00004 17 2S -0.00126 0.01167 0.00006 0.06378 0.00006 18 3 C 1S 0.00000 -0.00017 -0.00095 -0.00024 -0.00025 19 2S -0.00020 0.00481 0.01895 0.00436 0.00528 20 2PX -0.00083 0.01582 0.02892 0.01089 0.01434 21 2PY -0.00023 0.00478 0.01400 -0.00065 0.00375 22 2PZ -0.00023 0.00444 0.01445 0.00306 -0.00014 23 3S 0.00107 0.00018 0.02071 0.00898 0.00235 24 3PX 0.00027 0.00758 0.00592 0.00540 0.00421 25 3PY -0.00026 0.00108 0.01066 0.00085 0.00323 26 3PZ 0.00006 0.00220 0.00631 0.00156 -0.00022 27 4XX -0.00004 0.00104 -0.00047 0.00092 0.00088 28 4YY 0.00000 -0.00025 -0.00043 -0.00010 -0.00012 29 4ZZ 0.00000 -0.00002 -0.00003 0.00001 -0.00009 30 4XY -0.00005 0.00073 0.00092 0.00001 0.00058 31 4XZ -0.00003 0.00058 0.00070 0.00047 0.00000 32 4YZ -0.00001 0.00020 0.00056 0.00000 0.00000 33 4 H 1S 0.00000 -0.00009 -0.00038 0.00000 -0.00010 34 2S 0.00015 -0.00190 -0.00682 0.00001 -0.00198 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 -0.00009 -0.00015 -0.00023 -0.00004 37 2PX 0.00000 -0.00007 -0.00002 -0.00007 -0.00008 38 2PY 0.00000 -0.00026 -0.00033 -0.00048 -0.00008 39 2PZ 0.00000 -0.00002 -0.00007 -0.00002 -0.00001 40 3S -0.00002 -0.00152 0.00037 -0.00555 0.00026 41 3PX -0.00006 -0.00045 0.00031 -0.00073 -0.00012 42 3PY 0.00003 -0.00223 0.00004 -0.00460 0.00056 43 3PZ -0.00002 -0.00016 -0.00021 -0.00017 -0.00094 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00001 0.00003 0.00003 0.00001 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00002 0.00005 0.00006 0.00002 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00001 0.00002 0.00002 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00009 0.00025 0.00017 0.00008 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00005 0.00000 -0.00013 0.00000 54 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 55 2PY 0.00000 -0.00013 0.00000 -0.00027 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 57 3S 0.00012 -0.00075 0.00000 -0.00063 0.00000 58 3PX 0.00000 0.00000 -0.00078 0.00000 0.00000 59 3PY 0.00017 -0.00016 0.00000 0.00301 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00002 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 0.00003 0.00000 0.00008 0.00000 69 9 C 1S 0.00000 -0.00012 0.00000 -0.00013 -0.00091 70 2S -0.00013 0.00326 0.00011 0.00256 0.01933 71 2PX 0.00000 0.00007 0.00050 0.00004 0.00035 72 2PY -0.00010 0.00236 0.00006 -0.00070 0.00991 73 2PZ -0.00094 0.02109 0.00036 0.00986 0.05980 74 3S 0.00063 0.00252 0.00023 0.00561 0.02730 75 3PX 0.00000 0.00004 0.00120 0.00002 0.00026 76 3PY -0.00022 0.00198 0.00009 0.00006 0.00641 77 3PZ -0.00064 0.01612 0.00000 0.00566 0.02755 78 4XX 0.00000 -0.00023 0.00000 -0.00003 -0.00056 79 4YY 0.00000 -0.00017 0.00000 -0.00001 -0.00042 80 4ZZ -0.00007 0.00193 0.00005 0.00092 0.00137 81 4XY 0.00000 0.00000 0.00005 0.00000 0.00001 82 4XZ 0.00000 0.00002 0.00099 0.00001 0.00003 83 4YZ -0.00003 0.00061 0.00001 0.00016 0.00121 84 10 H 1S 0.00000 -0.00014 -0.00007 0.00000 -0.00041 85 2S 0.00014 -0.00251 -0.00117 -0.00002 -0.00596 86 11 H 1S 0.00000 -0.00013 -0.00011 0.00000 -0.00036 87 2S 0.00016 -0.00282 -0.00274 -0.00003 -0.00481 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00003 0.00000 -0.00009 -0.00005 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 -0.00012 0.00000 -0.00029 -0.00022 92 2PZ 0.00000 -0.00006 0.00000 -0.00006 -0.00007 93 3S -0.00001 -0.00067 -0.00002 -0.00320 -0.00056 94 3PX 0.00000 0.00000 -0.00022 -0.00001 0.00000 95 3PY 0.00007 -0.00183 -0.00001 -0.00407 -0.00221 96 3PZ 0.00000 -0.00081 0.00000 -0.00057 -0.00049 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00001 0.00000 0.00003 0.00004 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00009 0.00001 0.00014 0.00016 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00008 0.00006 0.00012 0.00012 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00003 0.00015 0.00002 0.00000 113 3PX 0.00000 0.00002 0.00006 0.00000 -0.00001 114 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 115 3PZ 0.00000 0.00001 0.00005 0.00001 0.00003 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 C 1S 0.00000 -0.00014 -0.00074 -0.00013 -0.00026 123 2S -0.00015 0.00361 0.01636 0.00259 0.00620 124 2PX -0.00062 0.01282 0.02418 0.00724 0.01616 125 2PY -0.00012 0.00261 0.00848 -0.00075 0.00307 126 2PZ -0.00033 0.00689 0.01975 0.00302 0.00168 127 3S 0.00087 0.00421 0.02068 0.00535 0.00282 128 3PX 0.00004 0.00380 0.00413 0.00360 0.01039 129 3PY -0.00021 0.00123 0.00516 0.00112 0.00267 130 3PZ -0.00008 0.00596 0.01143 0.00177 -0.00111 131 4XX -0.00004 0.00097 -0.00051 0.00050 0.00128 132 4YY 0.00000 -0.00020 -0.00036 -0.00001 -0.00014 133 4ZZ 0.00000 -0.00012 -0.00010 0.00005 -0.00030 134 4XY -0.00002 0.00041 0.00056 0.00013 0.00038 135 4XZ -0.00005 0.00104 0.00161 0.00044 0.00002 136 4YZ -0.00001 0.00016 0.00028 0.00006 0.00002 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 139 2PX 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 140 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 141 2PZ 0.00000 -0.00002 -0.00004 -0.00002 0.00000 142 3S -0.00002 -0.00116 -0.00075 -0.00358 0.00056 143 3PX 0.00000 -0.00030 -0.00002 -0.00022 -0.00024 144 3PY 0.00006 -0.00205 -0.00145 -0.00400 -0.00028 145 3PZ -0.00001 -0.00028 -0.00020 -0.00019 -0.00022 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 154 19 H 1S 0.00000 -0.00015 -0.00022 0.00000 -0.00042 155 2S 0.00021 -0.00278 -0.00302 -0.00001 -0.00676 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00008 0.00010 0.00014 0.00014 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 167 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 177 2PX 0.00000 -0.00003 -0.00020 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 180 3S 0.00001 -0.00047 -0.00202 0.00000 0.00006 181 3PX 0.00005 -0.00163 -0.00558 -0.00006 -0.00004 182 3PY 0.00000 -0.00003 -0.00005 -0.00006 -0.00001 183 3PZ 0.00001 -0.00012 -0.00042 -0.00001 0.00031 184 4XX 0.00000 0.00001 0.00009 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.04019 0.00006 0.05107 0.00004 -0.00104 17 2S 0.02262 0.00006 0.04846 0.00004 -0.00253 18 3 C 1S -0.00033 -0.00109 -0.00053 -0.00028 -0.00005 19 2S 0.00593 0.01266 0.00510 0.00354 0.00114 20 2PX 0.02106 0.00601 0.00617 0.00645 -0.00054 21 2PY 0.00301 0.00895 -0.00112 0.00235 0.00084 22 2PZ 0.00578 0.00773 0.00172 -0.00121 0.00100 23 3S -0.02555 0.01244 0.00422 -0.00179 0.00198 24 3PX 0.00346 -0.00137 0.00199 0.00111 -0.00064 25 3PY -0.00083 0.00771 0.00106 0.00222 0.00057 26 3PZ 0.00154 0.00453 0.00072 -0.00110 0.00125 27 4XX 0.00165 -0.00021 0.00058 0.00069 0.00005 28 4YY -0.00058 -0.00057 -0.00044 -0.00018 -0.00004 29 4ZZ -0.00022 0.00029 -0.00014 -0.00034 -0.00004 30 4XY 0.00052 0.00011 0.00004 0.00015 -0.00001 31 4XZ 0.00021 0.00006 0.00007 0.00013 0.00002 32 4YZ 0.00010 0.00014 0.00004 0.00005 -0.00007 33 4 H 1S -0.00267 -0.00306 -0.00001 -0.00071 0.00003 34 2S -0.00980 -0.01162 -0.00001 -0.00320 0.00022 35 5 C 1S 0.00002 0.00009 0.00005 0.00003 0.00000 36 2S -0.00078 -0.00144 -0.00124 -0.00045 0.00000 37 2PX -0.00164 -0.00024 -0.00059 -0.00075 -0.00001 38 2PY -0.00121 -0.00306 0.00013 -0.00075 -0.00001 39 2PZ -0.00008 -0.00047 0.00033 -0.00044 0.00002 40 3S -0.00352 0.00070 -0.00969 0.00009 -0.00009 41 3PX -0.00314 -0.00010 -0.00180 -0.00083 -0.00014 42 3PY -0.00119 -0.00149 -0.00162 0.00062 -0.00010 43 3PZ 0.00052 -0.00040 0.00067 -0.00312 0.00024 44 4XX 0.00001 0.00007 0.00003 0.00002 0.00000 45 4YY 0.00006 0.00005 0.00008 0.00001 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 47 4XY 0.00017 0.00006 0.00015 0.00006 0.00000 48 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 49 4YZ 0.00005 0.00007 0.00004 -0.00002 0.00000 50 6 H 1S 0.00008 0.00015 0.00004 0.00004 0.00000 51 2S 0.00125 0.00184 0.00093 0.00059 0.00001 52 7 C 1S 0.00012 0.00000 0.00017 0.00000 0.00000 53 2S -0.00075 0.00000 -0.00016 0.00000 0.00000 54 2PX 0.00000 -0.00078 0.00000 0.00000 0.00000 55 2PY -0.00063 0.00000 0.00301 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 57 3S -0.00207 0.00000 0.00293 0.00000 -0.00003 58 3PX 0.00000 -0.00264 0.00000 0.00000 0.00000 59 3PY 0.00293 0.00000 0.01072 0.00000 -0.00008 60 3PZ 0.00000 0.00000 0.00000 -0.00153 0.00000 61 4XX -0.00003 0.00000 -0.00008 0.00000 0.00000 62 4YY 0.00001 0.00000 -0.00007 0.00000 0.00000 63 4ZZ -0.00001 0.00000 -0.00005 0.00000 0.00000 64 4XY 0.00000 -0.00005 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 -0.00005 0.00000 67 8 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 68 2S 0.00020 0.00000 -0.00026 0.00000 0.00000 69 9 C 1S -0.00007 -0.00001 -0.00035 -0.00113 0.00000 70 2S 0.00229 0.00005 0.00281 0.01501 -0.00024 71 2PX -0.00007 0.00285 -0.00002 0.00034 0.00000 72 2PY 0.00181 0.00004 -0.00164 0.00727 -0.00002 73 2PZ 0.02078 0.00013 0.00296 0.02281 -0.00062 74 3S -0.01106 0.00011 0.00337 0.02165 -0.00091 75 3PX -0.00018 0.00375 -0.00002 0.00031 -0.00001 76 3PY 0.00260 0.00007 -0.00248 0.00545 -0.00019 77 3PZ -0.00023 -0.00008 -0.00065 0.00966 -0.00112 78 4XX -0.00091 -0.00001 0.00001 -0.00106 0.00001 79 4YY -0.00036 0.00000 -0.00029 -0.00064 0.00000 80 4ZZ 0.00262 0.00002 0.00048 0.00096 -0.00001 81 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 82 4XZ 0.00001 0.00049 0.00000 0.00001 0.00000 83 4YZ 0.00026 0.00000 0.00033 0.00022 -0.00001 84 10 H 1S -0.00181 0.00006 0.00006 -0.00257 0.00000 85 2S -0.00648 -0.00098 0.00010 -0.00928 0.00016 86 11 H 1S -0.00123 0.00007 0.00007 -0.00310 0.00001 87 2S -0.00921 -0.00259 -0.00002 -0.00718 0.00028 88 12 C 1S 0.00002 0.00000 0.00007 0.00004 0.00000 89 2S -0.00027 0.00000 -0.00095 -0.00072 0.00000 90 2PX 0.00001 -0.00044 0.00000 -0.00002 0.00000 91 2PY -0.00105 -0.00002 -0.00103 -0.00264 0.00000 92 2PZ 0.00042 0.00000 0.00224 -0.00064 0.00000 93 3S -0.00149 -0.00002 -0.00686 -0.00185 -0.00008 94 3PX 0.00004 -0.00155 0.00001 -0.00004 0.00000 95 3PY -0.00296 -0.00004 -0.00365 -0.00542 -0.00007 96 3PZ 0.00124 0.00001 0.00289 -0.00067 -0.00005 97 4XX 0.00000 0.00000 -0.00007 0.00007 0.00000 98 4YY 0.00001 0.00000 0.00003 -0.00002 0.00000 99 4ZZ 0.00001 0.00000 0.00011 -0.00003 0.00000 100 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00005 0.00000 0.00004 0.00012 0.00000 103 13 H 1S 0.00001 -0.00003 -0.00008 0.00013 0.00000 104 2S 0.00036 -0.00009 -0.00001 0.00093 0.00000 105 14 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 106 2S 0.00020 0.00001 -0.00016 0.00105 0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00003 0.00003 -0.00002 -0.00001 0.00000 109 2PX 0.00014 0.00000 0.00001 -0.00005 0.00000 110 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 111 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 112 3S 0.00023 0.00050 -0.00004 -0.00006 0.00000 113 3PX -0.00006 -0.00005 -0.00031 -0.00012 -0.00001 114 3PY -0.00046 0.00022 0.00000 0.00002 -0.00001 115 3PZ 0.00019 0.00018 0.00007 0.00035 0.00000 116 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 117 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 119 4XY -0.00001 -0.00002 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 C 1S 0.00029 -0.00043 -0.00011 -0.00048 -0.00003 123 2S 0.00342 0.01007 0.00253 0.00592 0.00088 124 2PX 0.01643 0.00618 0.00450 0.00983 -0.00013 125 2PY 0.00295 0.00562 -0.00121 0.00324 0.00044 126 2PZ 0.01301 0.01121 0.00284 -0.00312 0.00081 127 3S -0.01247 0.00918 0.00187 0.00082 0.00149 128 3PX -0.00511 -0.00099 0.00088 0.00592 0.00040 129 3PY 0.00221 0.00480 -0.00090 0.00306 0.00032 130 3PZ 0.00689 0.00748 0.00096 -0.00239 0.00057 131 4XX 0.00407 -0.00026 0.00099 0.00150 0.00004 132 4YY -0.00077 -0.00034 -0.00031 -0.00043 -0.00004 133 4ZZ -0.00212 -0.00017 -0.00054 -0.00073 -0.00002 134 4XY 0.00022 0.00004 0.00023 0.00014 -0.00003 135 4XZ 0.00091 0.00018 0.00020 -0.00006 -0.00008 136 4YZ 0.00011 0.00012 0.00007 0.00000 0.00000 137 17 C 1S 0.00001 0.00003 0.00003 0.00002 0.00000 138 2S -0.00068 -0.00073 -0.00102 -0.00035 0.00000 139 2PX 0.00020 -0.00013 0.00095 -0.00020 0.00000 140 2PY -0.00193 -0.00168 -0.00096 -0.00144 -0.00001 141 2PZ -0.00034 -0.00070 0.00041 0.00001 0.00000 142 3S -0.00200 -0.00096 -0.00490 0.00077 0.00004 143 3PX -0.00126 0.00002 -0.00048 -0.00077 -0.00002 144 3PY -0.00616 -0.00213 -0.00342 -0.00194 -0.00024 145 3PZ -0.00078 -0.00106 0.00039 -0.00087 0.00004 146 4XX -0.00003 0.00002 0.00004 0.00003 0.00000 147 4YY 0.00001 -0.00007 0.00002 -0.00004 0.00000 148 4ZZ 0.00003 0.00005 -0.00004 0.00002 0.00000 149 4XY 0.00005 0.00003 0.00009 0.00004 0.00000 150 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 151 4YZ 0.00006 0.00007 0.00005 -0.00002 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00021 -0.00012 -0.00009 0.00000 0.00000 154 19 H 1S -0.00493 -0.00206 -0.00019 -0.00281 0.00000 155 2S -0.02147 -0.00591 -0.00056 -0.01278 -0.00012 156 20 H 1S 0.00007 0.00011 -0.00004 0.00008 0.00000 157 2S 0.00085 0.00083 0.00003 0.00088 0.00001 158 21 H 1S 0.00006 0.00000 0.00005 -0.00002 0.00000 159 2S 0.00180 0.00033 0.00087 -0.00049 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 162 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 163 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 164 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 165 3S -0.00045 -0.00013 -0.00030 -0.00006 0.00000 166 3PX -0.00017 0.00021 -0.00052 0.00001 0.00000 167 3PY -0.00023 0.00057 -0.00007 0.00003 0.00000 168 3PZ -0.00002 -0.00001 -0.00006 0.00008 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 172 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 176 2S 0.00037 0.00047 0.00010 -0.00006 0.00000 177 2PX -0.00311 -0.00311 -0.00023 -0.00019 0.00002 178 2PY -0.00008 0.00014 -0.00009 -0.00001 0.00000 179 2PZ -0.00049 -0.00014 -0.00004 0.00064 0.00000 180 3S 0.00022 -0.00002 0.00035 -0.00020 0.00004 181 3PX -0.01733 -0.01125 -0.00090 -0.00063 0.00061 182 3PY -0.00038 0.00047 -0.00037 -0.00006 -0.00001 183 3PZ -0.00263 -0.00074 -0.00016 0.00380 0.00002 184 4XX -0.00007 0.00039 0.00000 0.00001 0.00001 185 4YY 0.00012 -0.00014 0.00000 0.00002 0.00000 186 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 187 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 188 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 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 H 1S 0.00772 -0.00109 0.00001 0.00000 0.00001 17 2S 0.00694 -0.00278 0.00000 0.00000 0.00000 18 3 C 1S 0.00000 0.00000 -0.00004 -0.00005 -0.00001 19 2S -0.00021 -0.00019 0.00077 0.00086 0.00023 20 2PX -0.00021 -0.00012 0.00091 0.00108 0.00059 21 2PY -0.00009 0.00002 0.00001 0.00053 0.00000 22 2PZ -0.00006 -0.00010 0.00056 0.00000 0.00000 23 3S -0.00141 0.00029 0.00036 0.00046 0.00009 24 3PX -0.00051 0.00068 0.00007 0.00014 0.00011 25 3PY -0.00017 -0.00019 -0.00002 0.00018 -0.00002 26 3PZ -0.00015 -0.00063 0.00012 0.00021 0.00004 27 4XX -0.00008 0.00000 -0.00005 -0.00001 0.00001 28 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 29 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 30 4XY 0.00000 -0.00006 0.00000 0.00000 0.00000 31 4XZ -0.00004 0.00000 0.00002 0.00001 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 33 4 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 34 2S -0.00021 0.00020 0.00000 -0.00005 0.00000 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00002 0.00000 0.00001 0.00000 0.00000 37 2PX 0.00002 0.00001 0.00000 0.00001 0.00001 38 2PY 0.00008 -0.00001 0.00008 0.00000 0.00002 39 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 40 3S 0.00042 -0.00008 0.00007 0.00000 0.00003 41 3PX 0.00006 0.00017 0.00001 0.00001 0.00003 42 3PY 0.00051 -0.00018 0.00011 0.00001 0.00003 43 3PZ 0.00001 -0.00012 0.00003 0.00005 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00002 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 0.00002 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 59 3PY -0.00007 -0.00005 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 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 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00003 70 2S -0.00022 0.00203 0.00000 0.00002 0.00057 71 2PX 0.00000 0.00004 0.00004 0.00103 0.00001 72 2PY -0.00001 0.00101 0.00000 0.00001 0.00017 73 2PZ -0.00029 0.00094 0.00001 0.00003 0.00131 74 3S -0.00125 0.00358 0.00000 0.00002 0.00036 75 3PX 0.00000 0.00002 0.00004 0.00068 0.00000 76 3PY -0.00023 0.00076 0.00000 0.00000 0.00022 77 3PZ -0.00073 0.00106 0.00000 0.00001 0.00026 78 4XX 0.00000 0.00001 0.00000 0.00000 -0.00002 79 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 80 4ZZ -0.00006 0.00001 0.00000 0.00000 -0.00001 81 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 82 4XZ 0.00000 -0.00001 0.00002 -0.00013 0.00000 83 4YZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 84 10 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 85 2S -0.00015 0.00020 0.00000 0.00022 -0.00002 86 11 H 1S 0.00000 0.00004 0.00000 0.00006 0.00000 87 2S -0.00011 0.00000 0.00000 0.00027 -0.00002 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00001 0.00000 0.00000 0.00000 0.00001 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00005 -0.00001 0.00000 0.00000 0.00006 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 93 3S 0.00026 -0.00003 0.00000 0.00000 0.00007 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00052 -0.00031 0.00000 0.00000 0.00019 96 3PZ 0.00001 0.00003 0.00000 0.00000 0.00002 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 123 2S -0.00021 -0.00001 0.00044 0.00112 0.00018 124 2PX -0.00042 -0.00012 0.00050 0.00113 0.00036 125 2PY -0.00001 0.00014 0.00011 0.00050 0.00005 126 2PZ -0.00005 -0.00024 0.00050 0.00007 0.00005 127 3S -0.00105 0.00022 0.00026 0.00070 0.00007 128 3PX -0.00080 0.00014 0.00004 0.00011 0.00011 129 3PY -0.00017 -0.00001 0.00013 0.00016 0.00004 130 3PZ -0.00021 -0.00039 0.00013 -0.00004 0.00000 131 4XX -0.00002 -0.00006 -0.00003 -0.00008 0.00002 132 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 133 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 134 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 135 4XZ -0.00001 0.00000 0.00005 0.00004 0.00000 136 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00029 -0.00015 0.00004 0.00000 0.00003 143 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 144 3PY 0.00047 -0.00007 0.00011 -0.00002 0.00005 145 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 155 2S -0.00018 0.00070 -0.00001 0.00002 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00002 0.00001 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 181 3PX -0.00004 -0.00003 -0.00002 -0.00003 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21819 17 2S 0.11516 0.16159 18 3 C 1S 0.00000 0.00011 2.05399 19 2S -0.00011 -0.00172 -0.01374 0.32469 20 2PX -0.00013 -0.00167 0.00000 0.00000 0.38944 21 2PY -0.00035 -0.00496 0.00000 0.00000 0.00000 22 2PZ -0.00004 -0.00050 0.00000 0.00000 0.00000 23 3S -0.00424 -0.01393 -0.03163 0.21601 0.00000 24 3PX -0.00169 -0.00405 0.00000 0.00000 0.08855 25 3PY 0.00025 -0.00097 0.00000 0.00000 0.00000 26 3PZ -0.00050 -0.00126 0.00000 0.00000 0.00000 27 4XX -0.00001 -0.00037 -0.00137 -0.00191 0.00000 28 4YY 0.00006 0.00069 -0.00138 -0.00115 0.00000 29 4ZZ 0.00000 -0.00007 -0.00099 -0.00898 0.00000 30 4XY 0.00004 0.00013 0.00000 0.00000 0.00000 31 4XZ -0.00001 -0.00005 0.00000 0.00000 0.00000 32 4YZ 0.00001 0.00003 0.00000 0.00000 0.00000 33 4 H 1S -0.00001 -0.00074 -0.00206 0.03202 0.05313 34 2S -0.00087 -0.00427 -0.00148 0.01443 0.03449 35 5 C 1S 0.00000 0.00000 0.00000 -0.00078 0.00000 36 2S 0.00000 0.00013 -0.00078 0.01375 0.00000 37 2PX 0.00000 0.00003 0.00000 0.00000 0.01022 38 2PY 0.00000 0.00044 -0.00373 0.04897 0.00000 39 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 40 3S 0.00017 0.00210 0.00004 0.00988 0.00000 41 3PX 0.00002 0.00014 0.00000 0.00000 0.01661 42 3PY 0.00035 0.00336 -0.00157 0.02385 0.00000 43 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00000 -0.00071 0.00000 45 4YY 0.00000 -0.00001 -0.00033 0.00363 0.00000 46 4ZZ 0.00000 0.00000 0.00000 -0.00053 0.00000 47 4XY 0.00000 -0.00001 0.00000 0.00000 0.00269 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 -0.00020 -0.00011 51 2S 0.00000 -0.00013 0.00022 -0.00291 -0.00195 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00003 0.00000 -0.00009 -0.00007 54 2PX 0.00000 0.00000 0.00000 -0.00015 -0.00002 55 2PY 0.00000 0.00008 0.00000 -0.00023 -0.00007 56 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00008 57 3S 0.00000 0.00020 0.00002 -0.00078 -0.00164 58 3PX 0.00000 0.00000 0.00009 -0.00144 -0.00024 59 3PY -0.00006 -0.00026 0.00005 -0.00124 -0.00059 60 3PZ 0.00000 0.00000 0.00003 -0.00045 -0.00075 61 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 62 4YY 0.00000 0.00000 0.00000 0.00002 0.00002 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 64 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00013 0.00003 69 9 C 1S 0.00000 0.00011 0.00000 0.00000 0.00000 70 2S -0.00011 -0.00184 0.00000 -0.00004 -0.00004 71 2PX 0.00000 -0.00003 0.00000 -0.00008 -0.00004 72 2PY -0.00026 -0.00404 0.00000 0.00000 0.00000 73 2PZ -0.00021 -0.00342 0.00000 -0.00016 -0.00026 74 3S -0.00331 -0.01200 0.00006 -0.00084 -0.00026 75 3PX -0.00001 -0.00002 0.00007 -0.00074 -0.00010 76 3PY -0.00080 -0.00500 0.00000 0.00004 0.00001 77 3PZ -0.00233 -0.00776 0.00014 -0.00200 -0.00254 78 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 79 4YY 0.00004 0.00064 0.00000 0.00000 0.00000 80 4ZZ -0.00001 -0.00038 0.00000 0.00000 0.00001 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00002 0.00003 83 4YZ 0.00005 0.00015 0.00000 0.00000 0.00000 84 10 H 1S -0.00001 -0.00037 0.00000 0.00000 0.00000 85 2S -0.00044 -0.00157 0.00001 -0.00027 -0.00012 86 11 H 1S -0.00001 -0.00028 0.00000 0.00000 0.00000 87 2S -0.00033 -0.00059 0.00000 0.00013 0.00016 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00007 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00031 0.00000 0.00000 -0.00001 92 2PZ 0.00000 0.00005 0.00000 -0.00001 0.00002 93 3S 0.00008 0.00119 0.00001 -0.00030 0.00014 94 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00001 95 3PY 0.00025 0.00300 0.00001 -0.00022 -0.00048 96 3PZ 0.00001 0.00021 0.00002 -0.00028 0.00028 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00013 0.00000 0.00000 -0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00016 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.00012 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00014 0.00000 0.00000 0.00000 123 2S -0.00011 -0.00200 0.00000 -0.00006 -0.00029 124 2PX -0.00021 -0.00249 0.00000 -0.00019 -0.00039 125 2PY -0.00026 -0.00462 0.00000 0.00000 0.00001 126 2PZ -0.00003 -0.00064 0.00000 0.00000 -0.00002 127 3S -0.00299 -0.01125 0.00007 -0.00132 -0.00503 128 3PX -0.00212 -0.00504 0.00016 -0.00108 0.00058 129 3PY -0.00011 -0.00320 0.00000 0.00005 0.00017 130 3PZ -0.00057 -0.00202 0.00000 -0.00008 -0.00036 131 4XX 0.00000 -0.00021 0.00000 0.00003 0.00020 132 4YY 0.00005 0.00077 0.00000 0.00000 -0.00001 133 4ZZ -0.00001 -0.00024 0.00000 0.00000 -0.00001 134 4XY 0.00004 0.00010 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 136 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00007 0.00000 0.00000 -0.00003 139 2PX 0.00000 0.00002 0.00000 -0.00001 -0.00007 140 2PY 0.00000 0.00035 0.00000 -0.00001 -0.00001 141 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 142 3S 0.00009 0.00160 0.00001 -0.00024 -0.00104 143 3PX 0.00000 0.00001 0.00001 -0.00033 -0.00035 144 3PY 0.00023 0.00306 0.00001 -0.00027 0.00004 145 3PZ 0.00000 0.00006 0.00000 -0.00001 -0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00001 -0.00072 0.00000 0.00000 -0.00001 155 2S -0.00067 -0.00360 0.00000 -0.00016 -0.00034 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00016 0.00000 -0.00001 0.00012 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00007 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00001 0.00000 0.00000 0.00000 166 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 167 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 176 2S 0.00000 0.00013 0.00000 0.00000 0.00000 177 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00001 0.00134 0.00000 0.00000 0.00002 181 3PX -0.00012 -0.00107 0.00000 0.00001 0.00005 182 3PY -0.00003 0.00072 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2PY 0.42584 22 2PZ 0.00000 0.35073 23 3S 0.00000 0.00000 0.27551 24 3PX 0.00000 0.00000 0.00000 0.07833 25 3PY 0.07830 0.00000 0.00000 0.00000 0.05822 26 3PZ 0.00000 0.12218 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00028 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.00160 0.00000 0.00000 29 4ZZ 0.00000 0.00000 -0.00539 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.03093 0.01355 0.04354 0.02348 0.01319 34 2S 0.01921 0.00870 0.03185 0.02284 0.00964 35 5 C 1S -0.00373 0.00000 0.00004 0.00000 -0.00157 36 2S 0.04897 0.00000 0.00988 0.00000 0.02385 37 2PX 0.00000 0.00000 0.00000 0.01661 0.00000 38 2PY 0.10531 0.00000 0.03267 0.00000 0.01501 39 2PZ 0.00000 0.03041 0.00000 0.00000 0.00000 40 3S 0.03267 0.00000 -0.01182 0.00000 0.00993 41 3PX 0.00000 0.00000 0.00000 0.02635 0.00000 42 3PY 0.01501 0.00000 0.00993 0.00000 0.00081 43 3PZ 0.00000 0.04432 0.00000 0.00000 0.00000 44 4XX -0.00161 0.00000 -0.00187 0.00000 -0.00162 45 4YY 0.00206 0.00000 0.00373 0.00000 0.00071 46 4ZZ -0.00117 0.00000 -0.00103 0.00000 -0.00100 47 4XY 0.00000 0.00000 0.00000 0.00087 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00270 0.00000 0.00000 0.00000 50 6 H 1S -0.00061 -0.00003 -0.00326 -0.00020 -0.00352 51 2S -0.00807 -0.00047 -0.01125 -0.00174 -0.01326 52 7 C 1S 0.00000 0.00000 -0.00002 -0.00006 0.00003 53 2S -0.00026 -0.00002 -0.00152 -0.00045 -0.00223 54 2PX -0.00033 -0.00007 0.00037 0.00031 0.00004 55 2PY -0.00048 -0.00002 -0.00555 -0.00073 -0.00460 56 2PZ -0.00008 -0.00001 0.00026 -0.00012 0.00056 57 3S -0.00121 -0.00008 -0.00352 -0.00314 -0.00119 58 3PX -0.00306 -0.00047 0.00070 -0.00010 -0.00149 59 3PY 0.00013 0.00033 -0.00969 -0.00180 -0.00162 60 3PZ -0.00075 -0.00044 0.00009 -0.00083 0.00062 61 4XX -0.00001 0.00002 -0.00009 -0.00014 -0.00010 62 4YY 0.00008 0.00000 0.00042 0.00006 0.00051 63 4ZZ -0.00001 0.00000 -0.00008 0.00017 -0.00018 64 4XY 0.00008 0.00001 0.00007 0.00001 0.00011 65 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 66 4YZ 0.00002 0.00000 0.00003 0.00003 0.00003 67 8 H 1S 0.00000 0.00000 0.00017 0.00002 0.00035 68 2S 0.00044 0.00001 0.00210 0.00014 0.00336 69 9 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 70 2S 0.00000 -0.00017 -0.00027 0.00000 -0.00006 71 2PX 0.00000 -0.00010 -0.00093 -0.00025 -0.00009 72 2PY 0.00000 0.00000 -0.00001 -0.00003 0.00005 73 2PZ 0.00000 -0.00014 -0.00015 -0.00019 -0.00023 74 3S 0.00000 -0.00334 0.00182 0.00182 -0.00019 75 3PX -0.00005 0.00024 -0.00212 -0.00004 -0.00016 76 3PY 0.00000 0.00015 0.00013 -0.00005 0.00041 77 3PZ 0.00002 -0.00100 0.00207 -0.00002 -0.00029 78 4XX 0.00000 0.00001 0.00007 0.00001 0.00001 79 4YY 0.00000 -0.00001 -0.00007 -0.00002 0.00000 80 4ZZ 0.00000 0.00002 0.00003 0.00005 -0.00001 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00007 0.00012 0.00004 0.00001 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 84 10 H 1S 0.00000 -0.00002 -0.00030 -0.00006 -0.00003 85 2S 0.00001 -0.00027 -0.00198 -0.00055 -0.00005 86 11 H 1S 0.00000 0.00000 0.00005 0.00008 0.00003 87 2S 0.00002 0.00028 0.00103 0.00083 0.00035 88 12 C 1S 0.00000 0.00000 0.00001 -0.00001 0.00001 89 2S 0.00000 -0.00003 -0.00031 0.00016 -0.00025 90 2PX 0.00000 -0.00002 -0.00002 0.00009 -0.00022 91 2PY 0.00000 0.00000 -0.00023 -0.00032 0.00006 92 2PZ -0.00001 -0.00008 -0.00110 0.00006 -0.00095 93 3S -0.00015 -0.00144 -0.00272 0.00112 -0.00154 94 3PX 0.00011 -0.00019 -0.00011 0.00001 -0.00019 95 3PY 0.00005 0.00035 -0.00155 -0.00146 0.00000 96 3PZ -0.00044 -0.00113 -0.00378 0.00017 -0.00244 97 4XX 0.00000 0.00000 0.00003 0.00000 0.00002 98 4YY 0.00000 0.00000 0.00002 0.00001 0.00003 99 4ZZ 0.00000 0.00000 -0.00005 0.00000 -0.00007 100 4XY 0.00000 0.00000 -0.00001 -0.00001 0.00001 101 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 103 13 H 1S 0.00000 0.00000 0.00006 0.00002 -0.00001 104 2S -0.00004 0.00016 0.00060 0.00004 -0.00010 105 14 H 1S 0.00000 0.00000 0.00001 -0.00001 0.00001 106 2S 0.00000 0.00005 0.00012 -0.00032 0.00025 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 -0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00002 -0.00003 0.00001 113 3PX 0.00000 0.00000 -0.00001 -0.00001 0.00002 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 115 3PZ 0.00000 0.00000 -0.00002 -0.00005 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 C 1S 0.00000 0.00000 0.00008 0.00031 0.00001 123 2S 0.00000 0.00000 -0.00153 -0.00486 -0.00008 124 2PX 0.00000 0.00001 -0.00110 -0.00250 -0.00022 125 2PY 0.00000 0.00000 0.00003 0.00007 -0.00019 126 2PZ 0.00000 -0.00003 -0.00009 -0.00020 0.00000 127 3S -0.00002 -0.00013 -0.00176 -0.01508 -0.00035 128 3PX 0.00001 0.00021 0.00010 0.00099 -0.00008 129 3PY -0.00012 0.00001 0.00019 0.00029 0.00000 130 3PZ 0.00001 -0.00023 -0.00008 -0.00045 -0.00001 131 4XX 0.00000 0.00000 -0.00003 0.00047 0.00002 132 4YY 0.00000 0.00000 -0.00002 -0.00010 0.00000 133 4ZZ 0.00000 0.00000 0.00007 -0.00003 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00001 -0.00005 135 4XZ 0.00000 0.00000 -0.00001 -0.00003 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00001 0.00003 0.00001 138 2S 0.00000 0.00000 -0.00013 -0.00074 -0.00020 139 2PX -0.00002 -0.00001 -0.00110 -0.00189 -0.00073 140 2PY 0.00000 0.00000 -0.00008 0.00003 0.00001 141 2PZ 0.00000 0.00000 -0.00003 -0.00007 -0.00001 142 3S -0.00021 -0.00009 -0.00229 -0.00419 -0.00226 143 3PX -0.00026 0.00002 -0.00084 -0.00038 -0.00098 144 3PY 0.00002 0.00008 -0.00059 0.00157 -0.00009 145 3PZ -0.00004 0.00016 -0.00015 -0.00016 -0.00012 146 4XX 0.00000 0.00000 0.00000 0.00015 0.00000 147 4YY 0.00000 0.00000 0.00001 -0.00009 0.00002 148 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 149 4XY 0.00000 0.00000 -0.00001 0.00001 0.00001 150 4XZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00001 0.00000 154 19 H 1S 0.00000 -0.00001 0.00009 -0.00024 -0.00002 155 2S 0.00006 0.00005 0.00184 0.00161 0.00014 156 20 H 1S 0.00000 0.00000 0.00003 0.00003 -0.00002 157 2S -0.00005 0.00009 0.00016 0.00085 -0.00030 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00004 -0.00006 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00003 0.00010 0.00002 166 3PX 0.00000 0.00000 0.00011 0.00029 0.00007 167 3PY 0.00000 0.00000 0.00006 0.00015 0.00001 168 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00003 0.00008 0.00001 178 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 179 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 180 3S 0.00000 0.00000 0.00009 0.00053 0.00006 181 3PX 0.00000 0.00000 0.00050 0.00131 0.00016 182 3PY 0.00000 0.00000 -0.00007 -0.00011 -0.00001 183 3PZ 0.00000 0.00000 -0.00008 -0.00013 -0.00001 184 4XX 0.00000 0.00000 0.00000 -0.00001 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 26 27 28 29 30 26 3PZ 0.14297 27 4XX 0.00000 0.00099 28 4YY 0.00000 -0.00013 0.00088 29 4ZZ 0.00000 0.00009 0.00000 0.00081 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00146 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00594 0.00144 -0.00054 -0.00053 0.00309 34 2S 0.00557 0.00190 -0.00079 -0.00010 0.00068 35 5 C 1S 0.00000 0.00000 -0.00033 0.00000 0.00000 36 2S 0.00000 -0.00071 0.00363 -0.00053 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00269 38 2PY 0.00000 -0.00161 0.00206 -0.00117 0.00000 39 2PZ 0.04432 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 -0.00187 0.00373 -0.00103 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00087 42 3PY 0.00000 -0.00162 0.00071 -0.00100 0.00000 43 3PZ 0.07346 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00003 -0.00002 0.00001 0.00000 45 4YY 0.00000 -0.00002 -0.00004 -0.00006 0.00000 46 4ZZ 0.00000 0.00001 -0.00006 0.00003 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 -0.00029 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00146 0.00000 0.00000 0.00000 0.00000 50 6 H 1S -0.00005 0.00000 0.00002 0.00000 0.00007 51 2S -0.00032 0.00022 -0.00018 0.00013 0.00031 52 7 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 53 2S -0.00016 0.00000 0.00001 0.00000 0.00002 54 2PX -0.00021 0.00000 0.00003 0.00000 0.00005 55 2PY -0.00017 0.00000 0.00003 0.00000 0.00006 56 2PZ -0.00094 0.00000 0.00001 0.00000 0.00002 57 3S 0.00052 0.00001 0.00006 0.00000 0.00017 58 3PX -0.00040 0.00007 0.00005 0.00000 0.00006 59 3PY 0.00067 0.00003 0.00008 0.00000 0.00015 60 3PZ -0.00312 0.00002 0.00001 0.00001 0.00006 61 4XX 0.00024 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 63 4ZZ -0.00012 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00005 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 0.00004 0.00000 -0.00001 0.00000 -0.00001 69 9 C 1S 0.00018 0.00000 0.00000 0.00000 0.00000 70 2S -0.00268 0.00000 0.00000 0.00001 0.00000 71 2PX -0.00109 0.00000 0.00000 0.00002 0.00000 72 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 73 2PZ -0.00143 0.00000 0.00000 0.00006 0.00000 74 3S -0.01143 -0.00002 -0.00007 0.00019 0.00000 75 3PX -0.00011 -0.00003 -0.00002 0.00012 0.00000 76 3PY 0.00034 0.00000 0.00000 0.00000 -0.00003 77 3PZ -0.00117 -0.00007 -0.00009 0.00043 -0.00001 78 4XX 0.00018 0.00000 0.00000 0.00000 0.00000 79 4YY -0.00016 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00009 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00024 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00078 0.00000 0.00000 0.00000 0.00000 85 2S -0.00034 0.00002 -0.00001 -0.00002 0.00000 86 11 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 87 2S 0.00211 0.00000 0.00000 -0.00001 0.00000 88 12 C 1S 0.00005 0.00000 0.00000 0.00000 0.00000 89 2S -0.00121 0.00000 0.00000 0.00000 0.00000 90 2PX -0.00048 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00009 0.00000 0.00000 0.00000 0.00000 92 2PZ -0.00204 0.00000 0.00000 0.00000 0.00000 93 3S -0.00716 -0.00001 0.00002 0.00002 0.00000 94 3PX -0.00062 0.00000 0.00000 0.00001 0.00000 95 3PY 0.00147 -0.00003 0.00003 -0.00001 0.00000 96 3PZ -0.00416 0.00000 -0.00002 0.00002 -0.00002 97 4XX 0.00011 0.00000 0.00000 0.00000 0.00000 98 4YY -0.00006 0.00000 0.00000 0.00000 0.00000 99 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00005 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 104 2S 0.00138 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 106 2S 0.00075 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00008 0.00002 0.00000 0.00000 0.00000 124 2PX -0.00006 0.00014 -0.00001 -0.00001 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00023 0.00001 0.00000 0.00000 0.00000 127 3S -0.00070 0.00025 -0.00006 0.00002 0.00000 128 3PX 0.00023 0.00048 -0.00011 -0.00010 0.00000 129 3PY 0.00002 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00045 0.00003 0.00000 0.00000 0.00000 131 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 132 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 133 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00010 0.00000 0.00000 0.00000 0.00000 139 2PX -0.00012 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00019 0.00000 0.00000 0.00000 0.00000 142 3S -0.00046 0.00000 0.00002 -0.00001 -0.00005 143 3PX -0.00002 0.00003 0.00000 0.00000 0.00002 144 3PY 0.00024 -0.00005 0.00003 0.00000 0.00001 145 3PZ 0.00074 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00035 0.00000 0.00000 0.00000 0.00000 155 2S -0.00018 -0.00007 0.00000 0.00005 -0.00001 156 20 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 157 2S 0.00070 0.00001 -0.00001 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00002 0.00000 0.00000 0.00000 0.00000 166 3PX -0.00004 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 168 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 180 3S -0.00004 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00011 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4XZ 0.00054 32 4YZ 0.00000 0.00087 33 4 H 1S 0.00102 0.00080 0.21538 34 2S 0.00016 0.00017 0.11173 0.15412 35 5 C 1S 0.00000 0.00000 0.00000 0.00022 2.05399 36 2S 0.00000 0.00000 -0.00020 -0.00291 -0.01374 37 2PX 0.00000 0.00000 -0.00011 -0.00195 0.00000 38 2PY 0.00000 0.00000 -0.00061 -0.00807 0.00000 39 2PZ 0.00000 0.00270 -0.00003 -0.00047 0.00000 40 3S 0.00000 0.00000 -0.00326 -0.01125 -0.03163 41 3PX 0.00000 0.00000 -0.00020 -0.00174 0.00000 42 3PY 0.00000 0.00000 -0.00352 -0.01326 0.00000 43 3PZ 0.00000 0.00146 -0.00005 -0.00032 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00022 -0.00137 45 4YY 0.00000 0.00000 0.00002 -0.00018 -0.00138 46 4ZZ 0.00000 0.00000 0.00000 0.00013 -0.00099 47 4XY 0.00000 0.00000 0.00007 0.00031 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00005 0.00002 0.00008 0.00000 50 6 H 1S 0.00000 0.00002 -0.00001 -0.00081 -0.00206 51 2S 0.00000 0.00008 -0.00081 -0.00496 -0.00148 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00001 0.00000 0.00009 -0.00017 54 2PX 0.00000 0.00002 0.00000 0.00025 -0.00095 55 2PY 0.00000 0.00002 0.00000 0.00017 -0.00024 56 2PZ 0.00000 0.00000 0.00000 0.00008 -0.00025 57 3S 0.00000 0.00005 0.00008 0.00125 -0.00033 58 3PX 0.00000 0.00007 0.00015 0.00184 -0.00109 59 3PY 0.00001 0.00004 0.00004 0.00093 -0.00053 60 3PZ -0.00001 -0.00002 0.00004 0.00059 -0.00028 61 4XX 0.00000 0.00000 0.00000 0.00001 -0.00005 62 4YY 0.00000 0.00000 0.00000 -0.00002 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 -0.00004 65 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 66 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 -0.00013 0.00011 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00000 0.00007 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00008 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 73 2PZ 0.00007 0.00000 0.00000 0.00029 0.00000 74 3S 0.00006 0.00001 0.00005 0.00076 0.00001 75 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 76 3PY 0.00000 0.00002 0.00001 0.00016 0.00001 77 3PZ 0.00020 0.00001 0.00017 0.00195 0.00002 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 85 2S -0.00001 -0.00001 0.00003 0.00045 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 -0.00018 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 93 3S -0.00001 -0.00003 0.00000 -0.00002 0.00006 94 3PX 0.00000 0.00000 0.00000 -0.00004 0.00007 95 3PY -0.00002 0.00002 0.00000 0.00002 0.00000 96 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00014 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00002 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00009 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00030 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 126 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 127 3S 0.00000 0.00000 0.00008 0.00122 0.00001 128 3PX 0.00001 0.00000 0.00003 0.00058 0.00001 129 3PY 0.00000 0.00000 0.00001 0.00014 0.00001 130 3PZ 0.00001 0.00000 -0.00002 -0.00018 0.00000 131 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 -0.00015 0.00007 143 3PX 0.00000 0.00000 0.00001 0.00010 0.00016 144 3PY 0.00000 0.00000 0.00000 0.00004 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 155 2S -0.00002 0.00000 0.00002 0.00030 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00001 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00004 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 36 37 38 39 40 36 2S 0.32469 37 2PX 0.00000 0.38944 38 2PY 0.00000 0.00000 0.42584 39 2PZ 0.00000 0.00000 0.00000 0.35073 40 3S 0.21601 0.00000 0.00000 0.00000 0.27551 41 3PX 0.00000 0.08855 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.07830 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.12218 0.00000 44 4XX -0.00191 0.00000 0.00000 0.00000 -0.00028 45 4YY -0.00115 0.00000 0.00000 0.00000 -0.00160 46 4ZZ -0.00898 0.00000 0.00000 0.00000 -0.00539 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.03202 0.05313 0.03093 0.01355 0.04354 51 2S 0.01443 0.03449 0.01921 0.00870 0.03185 52 7 C 1S -0.00020 -0.00083 -0.00023 -0.00023 0.00107 53 2S 0.00481 0.01582 0.00478 0.00444 0.00018 54 2PX 0.01895 0.02892 0.01400 0.01445 0.02071 55 2PY 0.00436 0.01089 -0.00065 0.00306 0.00898 56 2PZ 0.00528 0.01434 0.00375 -0.00014 0.00235 57 3S 0.00593 0.02106 0.00301 0.00578 -0.02555 58 3PX 0.01266 0.00601 0.00895 0.00773 0.01244 59 3PY 0.00510 0.00617 -0.00112 0.00172 0.00422 60 3PZ 0.00354 0.00645 0.00235 -0.00121 -0.00179 61 4XX 0.00114 -0.00054 0.00084 0.00100 0.00198 62 4YY -0.00021 -0.00021 -0.00009 -0.00006 -0.00141 63 4ZZ -0.00019 -0.00012 0.00002 -0.00010 0.00029 64 4XY 0.00077 0.00091 0.00001 0.00056 0.00036 65 4XZ 0.00086 0.00108 0.00053 0.00000 0.00046 66 4YZ 0.00023 0.00059 0.00000 0.00000 0.00009 67 8 H 1S -0.00011 -0.00013 -0.00035 -0.00004 -0.00424 68 2S -0.00172 -0.00167 -0.00496 -0.00050 -0.01393 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 70 2S 0.00000 0.00000 0.00000 -0.00003 -0.00031 71 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00002 72 2PY 0.00000 -0.00001 0.00000 0.00000 -0.00023 73 2PZ -0.00001 0.00002 -0.00001 -0.00008 -0.00110 74 3S -0.00030 0.00014 -0.00015 -0.00144 -0.00272 75 3PX -0.00001 -0.00001 0.00011 -0.00019 -0.00011 76 3PY -0.00022 -0.00048 0.00005 0.00035 -0.00155 77 3PZ -0.00028 0.00028 -0.00044 -0.00113 -0.00378 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 80 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00005 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00006 85 2S 0.00001 0.00000 -0.00004 0.00016 0.00060 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 87 2S 0.00000 -0.00003 0.00000 0.00005 0.00012 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00004 89 2S -0.00004 -0.00004 0.00000 -0.00017 -0.00027 90 2PX -0.00008 -0.00004 0.00000 -0.00010 -0.00093 91 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 92 2PZ -0.00016 -0.00026 0.00000 -0.00014 -0.00015 93 3S -0.00084 -0.00026 0.00000 -0.00334 0.00182 94 3PX -0.00074 -0.00010 -0.00005 0.00024 -0.00212 95 3PY 0.00004 0.00001 0.00000 0.00015 0.00013 96 3PZ -0.00200 -0.00254 0.00002 -0.00100 0.00207 97 4XX 0.00000 0.00000 0.00000 0.00001 0.00007 98 4YY 0.00000 0.00000 0.00000 -0.00001 -0.00007 99 4ZZ 0.00000 0.00001 0.00000 0.00002 0.00003 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00002 0.00003 0.00000 0.00007 0.00012 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00030 104 2S -0.00027 -0.00012 0.00001 -0.00027 -0.00198 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 106 2S 0.00013 0.00016 0.00002 0.00028 0.00103 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00000 -0.00003 0.00000 0.00000 -0.00013 124 2PX -0.00001 -0.00007 -0.00002 -0.00001 -0.00110 125 2PY -0.00001 -0.00001 0.00000 0.00000 -0.00008 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 127 3S -0.00024 -0.00104 -0.00021 -0.00009 -0.00229 128 3PX -0.00033 -0.00035 -0.00026 0.00002 -0.00084 129 3PY -0.00027 0.00004 0.00002 0.00008 -0.00059 130 3PZ -0.00001 -0.00002 -0.00004 0.00016 -0.00015 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 135 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00008 138 2S -0.00006 -0.00029 0.00000 0.00000 -0.00153 139 2PX -0.00019 -0.00039 0.00000 0.00001 -0.00110 140 2PY 0.00000 0.00001 0.00000 0.00000 0.00003 141 2PZ 0.00000 -0.00002 0.00000 -0.00003 -0.00009 142 3S -0.00132 -0.00503 -0.00002 -0.00013 -0.00176 143 3PX -0.00108 0.00058 0.00001 0.00021 0.00010 144 3PY 0.00005 0.00017 -0.00012 0.00001 0.00019 145 3PZ -0.00008 -0.00036 0.00001 -0.00023 -0.00008 146 4XX 0.00003 0.00020 0.00000 0.00000 -0.00003 147 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00002 148 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00007 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 150 4XZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 155 2S -0.00001 0.00012 -0.00005 0.00009 0.00016 156 20 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.00009 157 2S -0.00016 -0.00034 0.00006 0.00005 0.00184 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00002 0.00000 0.00000 0.00009 166 3PX 0.00001 0.00005 0.00000 0.00000 0.00050 167 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 168 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00003 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 41 42 43 44 45 41 3PX 0.07833 42 3PY 0.00000 0.05822 43 3PZ 0.00000 0.00000 0.14297 44 4XX 0.00000 0.00000 0.00000 0.00099 45 4YY 0.00000 0.00000 0.00000 -0.00013 0.00088 46 4ZZ 0.00000 0.00000 0.00000 0.00009 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.02348 0.01319 0.00594 0.00144 -0.00054 51 2S 0.02284 0.00964 0.00557 0.00190 -0.00079 52 7 C 1S 0.00027 -0.00026 0.00006 -0.00004 0.00000 53 2S 0.00758 0.00108 0.00220 0.00104 -0.00025 54 2PX 0.00592 0.01066 0.00631 -0.00047 -0.00043 55 2PY 0.00540 0.00085 0.00156 0.00092 -0.00010 56 2PZ 0.00421 0.00323 -0.00022 0.00088 -0.00012 57 3S 0.00346 -0.00083 0.00154 0.00165 -0.00058 58 3PX -0.00137 0.00771 0.00453 -0.00021 -0.00057 59 3PY 0.00199 0.00106 0.00072 0.00058 -0.00044 60 3PZ 0.00111 0.00222 -0.00110 0.00069 -0.00018 61 4XX -0.00064 0.00057 0.00125 0.00005 -0.00004 62 4YY -0.00051 -0.00017 -0.00015 -0.00008 0.00002 63 4ZZ 0.00068 -0.00019 -0.00063 0.00000 -0.00001 64 4XY 0.00007 -0.00002 0.00012 -0.00005 0.00000 65 4XZ 0.00014 0.00018 0.00021 -0.00001 -0.00001 66 4YZ 0.00011 -0.00002 0.00004 0.00001 0.00000 67 8 H 1S -0.00169 0.00025 -0.00050 -0.00001 0.00006 68 2S -0.00405 -0.00097 -0.00126 -0.00037 0.00069 69 9 C 1S -0.00001 0.00001 0.00005 0.00000 0.00000 70 2S 0.00016 -0.00025 -0.00121 0.00000 0.00000 71 2PX 0.00009 -0.00022 -0.00048 0.00000 0.00000 72 2PY -0.00032 0.00006 0.00009 0.00000 0.00000 73 2PZ 0.00006 -0.00095 -0.00204 0.00000 0.00000 74 3S 0.00112 -0.00154 -0.00716 -0.00001 0.00002 75 3PX 0.00001 -0.00019 -0.00062 0.00000 0.00000 76 3PY -0.00146 0.00000 0.00147 -0.00003 0.00003 77 3PZ 0.00017 -0.00244 -0.00416 0.00000 -0.00002 78 4XX 0.00000 0.00002 0.00011 0.00000 0.00000 79 4YY 0.00001 0.00003 -0.00006 0.00000 0.00000 80 4ZZ 0.00000 -0.00007 -0.00002 0.00000 0.00000 81 4XY -0.00001 0.00001 0.00001 0.00000 0.00000 82 4XZ -0.00001 0.00001 0.00005 0.00000 0.00000 83 4YZ 0.00000 0.00001 0.00003 0.00000 0.00000 84 10 H 1S 0.00002 -0.00001 0.00001 0.00000 0.00000 85 2S 0.00004 -0.00010 0.00138 0.00000 0.00000 86 11 H 1S -0.00001 0.00001 0.00003 0.00000 0.00000 87 2S -0.00032 0.00025 0.00075 0.00000 0.00000 88 12 C 1S 0.00003 0.00000 0.00018 0.00000 0.00000 89 2S 0.00000 -0.00006 -0.00268 0.00000 0.00000 90 2PX -0.00025 -0.00009 -0.00109 0.00000 0.00000 91 2PY -0.00003 0.00005 0.00002 0.00000 0.00000 92 2PZ -0.00019 -0.00023 -0.00143 0.00000 0.00000 93 3S 0.00182 -0.00019 -0.01143 -0.00002 -0.00007 94 3PX -0.00004 -0.00016 -0.00011 -0.00003 -0.00002 95 3PY -0.00005 0.00041 0.00034 0.00000 0.00000 96 3PZ -0.00002 -0.00029 -0.00117 -0.00007 -0.00009 97 4XX 0.00001 0.00001 0.00018 0.00000 0.00000 98 4YY -0.00002 0.00000 -0.00016 0.00000 0.00000 99 4ZZ 0.00005 -0.00001 0.00009 0.00000 0.00000 100 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 101 4XZ 0.00004 0.00001 0.00024 0.00000 0.00000 102 4YZ 0.00000 -0.00005 0.00000 0.00000 0.00000 103 13 H 1S -0.00006 -0.00003 -0.00078 0.00000 0.00000 104 2S -0.00055 -0.00005 -0.00034 0.00002 -0.00001 105 14 H 1S 0.00008 0.00003 0.00007 0.00000 0.00000 106 2S 0.00083 0.00035 0.00211 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00003 0.00001 0.00000 0.00000 0.00000 113 3PX -0.00001 0.00002 0.00001 0.00000 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 115 3PZ -0.00005 0.00000 -0.00001 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00003 0.00001 0.00000 0.00000 0.00000 123 2S -0.00074 -0.00020 -0.00010 0.00000 0.00000 124 2PX -0.00189 -0.00073 -0.00012 0.00000 0.00000 125 2PY 0.00003 0.00001 0.00004 0.00000 0.00000 126 2PZ -0.00007 -0.00001 0.00019 0.00000 0.00000 127 3S -0.00419 -0.00226 -0.00046 0.00000 0.00002 128 3PX -0.00038 -0.00098 -0.00002 0.00003 0.00000 129 3PY 0.00157 -0.00009 0.00024 -0.00005 0.00003 130 3PZ -0.00016 -0.00012 0.00074 0.00000 0.00000 131 4XX 0.00015 0.00000 0.00001 0.00000 0.00000 132 4YY -0.00009 0.00002 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 134 4XY 0.00001 0.00001 0.00000 0.00000 0.00000 135 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00031 0.00001 0.00000 0.00000 0.00000 138 2S -0.00486 -0.00008 -0.00008 0.00002 0.00000 139 2PX -0.00250 -0.00022 -0.00006 0.00014 -0.00001 140 2PY 0.00007 -0.00019 0.00000 0.00000 0.00000 141 2PZ -0.00020 0.00000 -0.00023 0.00001 0.00000 142 3S -0.01508 -0.00035 -0.00070 0.00025 -0.00006 143 3PX 0.00099 -0.00008 0.00023 0.00048 -0.00011 144 3PY 0.00029 0.00000 0.00002 -0.00001 0.00000 145 3PZ -0.00045 -0.00001 0.00045 0.00003 0.00000 146 4XX 0.00047 0.00002 0.00004 0.00000 0.00000 147 4YY -0.00010 0.00000 -0.00001 0.00000 0.00000 148 4ZZ -0.00003 0.00000 -0.00001 0.00000 0.00000 149 4XY 0.00001 -0.00005 0.00000 0.00000 0.00000 150 4XZ -0.00003 0.00000 0.00002 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00003 -0.00002 -0.00001 0.00000 0.00000 155 2S 0.00085 -0.00030 0.00070 0.00001 -0.00001 156 20 H 1S -0.00024 -0.00002 -0.00035 0.00000 0.00000 157 2S 0.00161 0.00014 -0.00018 -0.00007 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00006 0.00000 -0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00008 0.00001 0.00000 0.00000 0.00000 163 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 164 2PZ -0.00001 0.00000 0.00001 0.00000 0.00000 165 3S 0.00053 0.00006 -0.00004 0.00000 0.00000 166 3PX 0.00131 0.00016 0.00000 0.00000 0.00000 167 3PY -0.00011 -0.00001 -0.00001 0.00000 0.00000 168 3PZ -0.00013 -0.00001 0.00011 0.00000 0.00000 169 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 170 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00001 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 46 47 48 49 50 46 4ZZ 0.00081 47 4XY 0.00000 0.00146 48 4XZ 0.00000 0.00000 0.00054 49 4YZ 0.00000 0.00000 0.00000 0.00087 50 6 H 1S -0.00053 0.00309 0.00102 0.00080 0.21538 51 2S -0.00010 0.00068 0.00016 0.00017 0.11173 52 7 C 1S 0.00000 -0.00005 -0.00003 -0.00001 0.00000 53 2S -0.00002 0.00073 0.00058 0.00020 -0.00009 54 2PX -0.00003 0.00092 0.00070 0.00056 -0.00038 55 2PY 0.00001 0.00001 0.00047 0.00000 0.00000 56 2PZ -0.00009 0.00058 0.00000 0.00000 -0.00010 57 3S -0.00022 0.00052 0.00021 0.00010 -0.00267 58 3PX 0.00029 0.00011 0.00006 0.00014 -0.00306 59 3PY -0.00014 0.00004 0.00007 0.00004 -0.00001 60 3PZ -0.00034 0.00015 0.00013 0.00005 -0.00071 61 4XX -0.00004 -0.00001 0.00002 -0.00007 0.00003 62 4YY 0.00000 0.00000 -0.00004 0.00000 0.00000 63 4ZZ 0.00001 -0.00006 0.00000 0.00000 0.00001 64 4XY -0.00002 0.00000 0.00002 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00001 0.00001 0.00001 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00004 -0.00001 0.00001 -0.00001 68 2S -0.00007 0.00013 -0.00005 0.00003 -0.00074 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00002 0.00000 -0.00001 -0.00003 0.00000 75 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY -0.00001 0.00000 -0.00002 0.00002 0.00000 77 3PZ 0.00002 -0.00002 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 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 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00001 0.00000 0.00001 0.00000 0.00000 90 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00006 0.00000 0.00007 0.00000 0.00000 93 3S 0.00019 0.00000 0.00006 0.00001 0.00005 94 3PX 0.00012 0.00000 0.00000 0.00000 -0.00005 95 3PY 0.00000 -0.00003 0.00000 0.00002 0.00001 96 3PZ 0.00043 -0.00001 0.00020 0.00001 0.00017 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 -0.00001 -0.00001 0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 -0.00005 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00002 0.00000 0.00000 0.00001 129 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00002 0.00000 0.00000 0.00000 0.00008 143 3PX -0.00010 0.00000 0.00001 0.00000 0.00003 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 145 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00005 -0.00001 -0.00002 0.00000 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.15412 52 7 C 1S 0.00015 2.05302 53 2S -0.00190 -0.01117 0.30961 54 2PX -0.00682 0.00000 0.00000 0.38956 55 2PY 0.00001 0.00000 0.00000 0.00000 0.41078 56 2PZ -0.00198 0.00000 0.00000 0.00000 0.00000 57 3S -0.00980 -0.04060 0.24166 0.00000 0.00000 58 3PX -0.01162 0.00000 0.00000 0.09082 0.00000 59 3PY -0.00001 0.00000 0.00000 0.00000 0.09050 60 3PZ -0.00320 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00022 -0.00109 -0.00495 0.00000 0.00000 62 4YY -0.00021 -0.00138 0.00068 0.00000 0.00000 63 4ZZ 0.00020 -0.00108 -0.00492 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ -0.00005 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00087 -0.00180 0.02859 0.00005 0.09912 68 2S -0.00427 -0.00126 0.01167 0.00006 0.06378 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 -0.00003 0.00000 -0.00009 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 -0.00012 0.00000 -0.00029 73 2PZ -0.00001 0.00000 -0.00006 0.00000 -0.00006 74 3S -0.00002 -0.00001 -0.00067 -0.00002 -0.00320 75 3PX -0.00004 0.00000 0.00000 -0.00022 -0.00001 76 3PY 0.00002 0.00007 -0.00183 -0.00001 -0.00407 77 3PZ -0.00012 0.00000 -0.00081 0.00000 -0.00057 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00001 0.00000 0.00003 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00009 0.00001 0.00014 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00002 0.00000 0.00008 0.00006 0.00012 88 12 C 1S 0.00000 0.00000 -0.00012 0.00000 -0.00013 89 2S 0.00007 -0.00013 0.00326 0.00011 0.00256 90 2PX 0.00008 0.00000 0.00007 0.00050 0.00004 91 2PY 0.00002 -0.00010 0.00236 0.00006 -0.00070 92 2PZ 0.00029 -0.00094 0.02109 0.00036 0.00986 93 3S 0.00076 0.00063 0.00252 0.00023 0.00561 94 3PX 0.00000 0.00000 0.00004 0.00120 0.00002 95 3PY 0.00016 -0.00022 0.00198 0.00009 0.00006 96 3PZ 0.00195 -0.00064 0.01612 0.00000 0.00566 97 4XX -0.00001 0.00000 -0.00023 0.00000 -0.00003 98 4YY 0.00000 0.00000 -0.00017 0.00000 -0.00001 99 4ZZ 0.00001 -0.00007 0.00193 0.00005 0.00092 100 4XY 0.00000 0.00000 0.00000 0.00005 0.00000 101 4XZ -0.00002 0.00000 0.00002 0.00099 0.00001 102 4YZ 0.00000 -0.00003 0.00061 0.00001 0.00016 103 13 H 1S 0.00002 0.00000 -0.00014 -0.00007 0.00000 104 2S 0.00045 0.00014 -0.00251 -0.00117 -0.00002 105 14 H 1S 0.00000 0.00000 -0.00013 -0.00011 0.00000 106 2S -0.00018 0.00016 -0.00282 -0.00274 -0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00003 0.00015 0.00002 113 3PX 0.00000 0.00000 0.00002 0.00006 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00008 0.00000 115 3PZ 0.00000 0.00000 0.00001 0.00005 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00003 -0.00006 -0.00009 124 2PX 0.00000 0.00000 -0.00003 -0.00001 -0.00004 125 2PY 0.00000 0.00000 -0.00013 -0.00017 -0.00031 126 2PZ 0.00000 0.00000 -0.00002 -0.00004 -0.00002 127 3S -0.00015 -0.00002 -0.00116 -0.00075 -0.00358 128 3PX 0.00010 0.00000 -0.00030 -0.00002 -0.00022 129 3PY 0.00004 0.00006 -0.00205 -0.00145 -0.00400 130 3PZ 0.00001 -0.00001 -0.00028 -0.00020 -0.00019 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00002 0.00002 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 137 17 C 1S 0.00000 0.00000 -0.00014 -0.00074 -0.00013 138 2S 0.00009 -0.00015 0.00361 0.01636 0.00259 139 2PX 0.00030 -0.00062 0.01282 0.02418 0.00724 140 2PY 0.00002 -0.00012 0.00261 0.00848 -0.00075 141 2PZ -0.00001 -0.00033 0.00689 0.01975 0.00302 142 3S 0.00122 0.00087 0.00421 0.02068 0.00535 143 3PX 0.00058 0.00004 0.00380 0.00413 0.00360 144 3PY 0.00014 -0.00021 0.00123 0.00516 0.00112 145 3PZ -0.00018 -0.00008 0.00596 0.01143 0.00177 146 4XX -0.00003 -0.00004 0.00097 -0.00051 0.00050 147 4YY 0.00000 0.00000 -0.00020 -0.00036 -0.00001 148 4ZZ 0.00001 0.00000 -0.00012 -0.00010 0.00005 149 4XY 0.00000 -0.00002 0.00041 0.00056 0.00013 150 4XZ 0.00000 -0.00005 0.00104 0.00161 0.00044 151 4YZ 0.00000 -0.00001 0.00016 0.00028 0.00006 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00000 0.00008 0.00010 0.00014 156 20 H 1S 0.00001 0.00000 -0.00015 -0.00022 0.00000 157 2S 0.00030 0.00021 -0.00278 -0.00302 -0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00003 0.00008 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 -0.00001 -0.00003 0.00000 162 2PX 0.00000 0.00000 -0.00003 -0.00020 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 165 3S -0.00001 0.00001 -0.00047 -0.00202 0.00000 166 3PX -0.00004 0.00005 -0.00163 -0.00558 -0.00006 167 3PY 0.00000 0.00000 -0.00003 -0.00005 -0.00006 168 3PZ 0.00000 0.00001 -0.00012 -0.00042 -0.00001 169 4XX 0.00000 0.00000 0.00001 0.00009 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00001 0.00002 0.00002 182 3PY 0.00000 0.00000 0.00001 0.00000 0.00002 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 56 57 58 59 60 56 2PZ 0.38513 57 3S 0.00000 0.37838 58 3PX 0.00000 0.00000 0.07328 59 3PY 0.00000 0.00000 0.00000 0.08221 60 3PZ 0.09718 0.00000 0.00000 0.00000 0.08420 61 4XX 0.00000 -0.00405 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00227 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.00481 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 0.00004 0.04019 0.00006 0.05107 0.00004 68 2S 0.00006 0.02262 0.00006 0.04846 0.00004 69 9 C 1S 0.00000 0.00002 0.00000 0.00007 0.00004 70 2S -0.00005 -0.00027 0.00000 -0.00095 -0.00072 71 2PX 0.00000 0.00001 -0.00044 0.00000 -0.00002 72 2PY -0.00022 -0.00105 -0.00002 -0.00103 -0.00264 73 2PZ -0.00007 0.00042 0.00000 0.00224 -0.00064 74 3S -0.00056 -0.00149 -0.00002 -0.00686 -0.00185 75 3PX 0.00000 0.00004 -0.00155 0.00001 -0.00004 76 3PY -0.00221 -0.00296 -0.00004 -0.00365 -0.00542 77 3PZ -0.00049 0.00124 0.00001 0.00289 -0.00067 78 4XX 0.00000 0.00000 0.00000 -0.00007 0.00007 79 4YY 0.00001 0.00001 0.00000 0.00003 -0.00002 80 4ZZ 0.00000 0.00001 0.00000 0.00011 -0.00003 81 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00004 0.00005 0.00000 0.00004 0.00012 84 10 H 1S 0.00000 0.00001 -0.00003 -0.00008 0.00013 85 2S 0.00016 0.00036 -0.00009 -0.00001 0.00093 86 11 H 1S 0.00000 0.00000 -0.00003 -0.00008 0.00014 87 2S 0.00012 0.00020 0.00001 -0.00016 0.00105 88 12 C 1S -0.00091 -0.00007 -0.00001 -0.00035 -0.00113 89 2S 0.01933 0.00229 0.00005 0.00281 0.01501 90 2PX 0.00035 -0.00007 0.00285 -0.00002 0.00034 91 2PY 0.00991 0.00181 0.00004 -0.00164 0.00727 92 2PZ 0.05980 0.02078 0.00013 0.00296 0.02281 93 3S 0.02730 -0.01106 0.00011 0.00337 0.02165 94 3PX 0.00026 -0.00018 0.00375 -0.00002 0.00031 95 3PY 0.00641 0.00260 0.00007 -0.00248 0.00545 96 3PZ 0.02755 -0.00023 -0.00008 -0.00065 0.00966 97 4XX -0.00056 -0.00091 -0.00001 0.00001 -0.00106 98 4YY -0.00042 -0.00036 0.00000 -0.00029 -0.00064 99 4ZZ 0.00137 0.00262 0.00002 0.00048 0.00096 100 4XY 0.00001 0.00000 0.00007 0.00000 0.00000 101 4XZ 0.00003 0.00001 0.00049 0.00000 0.00001 102 4YZ 0.00121 0.00026 0.00000 0.00033 0.00022 103 13 H 1S -0.00041 -0.00181 0.00006 0.00006 -0.00257 104 2S -0.00596 -0.00648 -0.00098 0.00010 -0.00928 105 14 H 1S -0.00036 -0.00123 0.00007 0.00007 -0.00310 106 2S -0.00481 -0.00921 -0.00259 -0.00002 -0.00718 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00003 0.00003 -0.00002 -0.00001 109 2PX 0.00000 0.00014 0.00000 0.00001 -0.00005 110 2PY 0.00000 0.00000 -0.00004 -0.00002 0.00000 111 2PZ 0.00000 -0.00001 0.00002 -0.00001 0.00002 112 3S 0.00000 0.00023 0.00050 -0.00004 -0.00006 113 3PX -0.00001 -0.00006 -0.00005 -0.00031 -0.00012 114 3PY 0.00000 -0.00046 0.00022 0.00000 0.00002 115 3PZ 0.00003 0.00019 0.00018 0.00007 0.00035 116 4XX 0.00000 -0.00005 -0.00004 -0.00004 0.00000 117 4YY 0.00000 -0.00001 0.00001 0.00000 0.00000 118 4ZZ 0.00000 0.00002 0.00001 0.00002 0.00000 119 4XY 0.00000 -0.00001 -0.00002 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 C 1S 0.00000 0.00001 0.00003 0.00003 0.00002 123 2S -0.00002 -0.00068 -0.00073 -0.00102 -0.00035 124 2PX -0.00001 0.00020 -0.00013 0.00095 -0.00020 125 2PY -0.00008 -0.00193 -0.00168 -0.00096 -0.00144 126 2PZ 0.00000 -0.00034 -0.00070 0.00041 0.00001 127 3S 0.00056 -0.00200 -0.00096 -0.00490 0.00077 128 3PX -0.00024 -0.00126 0.00002 -0.00048 -0.00077 129 3PY -0.00028 -0.00616 -0.00213 -0.00342 -0.00194 130 3PZ -0.00022 -0.00078 -0.00106 0.00039 -0.00087 131 4XX 0.00000 -0.00003 0.00002 0.00004 0.00003 132 4YY 0.00000 0.00001 -0.00007 0.00002 -0.00004 133 4ZZ 0.00000 0.00003 0.00005 -0.00004 0.00002 134 4XY 0.00001 0.00005 0.00003 0.00009 0.00004 135 4XZ 0.00000 0.00002 0.00000 0.00005 0.00000 136 4YZ 0.00000 0.00006 0.00007 0.00005 -0.00002 137 17 C 1S -0.00026 0.00029 -0.00043 -0.00011 -0.00048 138 2S 0.00620 0.00342 0.01007 0.00253 0.00592 139 2PX 0.01616 0.01643 0.00618 0.00450 0.00983 140 2PY 0.00307 0.00295 0.00562 -0.00121 0.00324 141 2PZ 0.00168 0.01301 0.01121 0.00284 -0.00312 142 3S 0.00282 -0.01247 0.00918 0.00187 0.00082 143 3PX 0.01039 -0.00511 -0.00099 0.00088 0.00592 144 3PY 0.00267 0.00221 0.00480 -0.00090 0.00306 145 3PZ -0.00111 0.00689 0.00748 0.00096 -0.00239 146 4XX 0.00128 0.00407 -0.00026 0.00099 0.00150 147 4YY -0.00014 -0.00077 -0.00034 -0.00031 -0.00043 148 4ZZ -0.00030 -0.00212 -0.00017 -0.00054 -0.00073 149 4XY 0.00038 0.00022 0.00004 0.00023 0.00014 150 4XZ 0.00002 0.00091 0.00018 0.00020 -0.00006 151 4YZ 0.00002 0.00011 0.00012 0.00007 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00021 -0.00012 -0.00009 0.00000 154 19 H 1S 0.00000 0.00007 0.00011 -0.00004 0.00008 155 2S 0.00014 0.00085 0.00083 0.00003 0.00088 156 20 H 1S -0.00042 -0.00493 -0.00206 -0.00019 -0.00281 157 2S -0.00676 -0.02147 -0.00591 -0.00056 -0.01278 158 21 H 1S 0.00000 0.00006 0.00000 0.00005 -0.00002 159 2S -0.00003 0.00180 0.00033 0.00087 -0.00049 160 22 O 1S 0.00000 -0.00001 -0.00004 -0.00001 0.00000 161 2S 0.00000 0.00037 0.00047 0.00010 -0.00006 162 2PX 0.00000 -0.00311 -0.00311 -0.00023 -0.00019 163 2PY 0.00000 -0.00008 0.00014 -0.00009 -0.00001 164 2PZ 0.00000 -0.00049 -0.00014 -0.00004 0.00064 165 3S 0.00006 0.00022 -0.00002 0.00035 -0.00020 166 3PX -0.00004 -0.01733 -0.01125 -0.00090 -0.00063 167 3PY -0.00001 -0.00038 0.00047 -0.00037 -0.00006 168 3PZ 0.00031 -0.00263 -0.00074 -0.00016 0.00380 169 4XX 0.00000 -0.00007 0.00039 0.00000 0.00001 170 4YY 0.00000 0.00012 -0.00014 0.00000 0.00002 171 4ZZ 0.00000 -0.00002 -0.00006 0.00000 -0.00001 172 4XY 0.00000 0.00002 0.00003 -0.00006 0.00000 173 4XZ 0.00000 -0.00001 0.00001 0.00000 0.00001 174 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00002 0.00000 -0.00002 0.00000 177 2PX 0.00000 -0.00002 0.00002 -0.00007 0.00000 178 2PY 0.00000 -0.00001 0.00007 -0.00001 0.00000 179 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 180 3S 0.00000 -0.00045 -0.00013 -0.00030 -0.00006 181 3PX 0.00000 -0.00017 0.00021 -0.00052 0.00001 182 3PY 0.00000 -0.00023 0.00057 -0.00007 0.00003 183 3PZ 0.00000 -0.00002 -0.00001 -0.00006 0.00008 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 187 4XY 0.00000 -0.00001 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 61 62 63 64 65 61 4XX 0.00139 62 4YY -0.00022 0.00185 63 4ZZ -0.00001 -0.00024 0.00144 64 4XY 0.00000 0.00000 0.00000 0.00068 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00116 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00104 0.00772 -0.00109 0.00001 0.00000 68 2S -0.00253 0.00694 -0.00278 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00005 -0.00001 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00008 0.00026 -0.00003 0.00000 0.00000 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.00007 0.00052 -0.00031 0.00000 0.00000 77 3PZ -0.00005 0.00001 0.00003 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00001 0.00001 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 -0.00001 0.00000 0.00000 -0.00001 88 12 C 1S 0.00000 0.00000 -0.00008 0.00000 0.00000 89 2S -0.00024 -0.00022 0.00203 0.00000 0.00002 90 2PX 0.00000 0.00000 0.00004 0.00004 0.00103 91 2PY -0.00002 -0.00001 0.00101 0.00000 0.00001 92 2PZ -0.00062 -0.00029 0.00094 0.00001 0.00003 93 3S -0.00091 -0.00125 0.00358 0.00000 0.00002 94 3PX -0.00001 0.00000 0.00002 0.00004 0.00068 95 3PY -0.00019 -0.00023 0.00076 0.00000 0.00000 96 3PZ -0.00112 -0.00073 0.00106 0.00000 0.00001 97 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 98 4YY 0.00000 0.00002 -0.00006 0.00000 0.00000 99 4ZZ -0.00001 -0.00006 0.00001 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00003 101 4XZ 0.00000 0.00000 -0.00001 0.00002 -0.00013 102 4YZ -0.00001 0.00000 -0.00004 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00006 0.00000 0.00004 104 2S 0.00016 -0.00015 0.00020 0.00000 0.00022 105 14 H 1S 0.00001 0.00000 0.00004 0.00000 0.00006 106 2S 0.00028 -0.00011 0.00000 0.00000 0.00027 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX -0.00001 0.00000 0.00001 -0.00001 0.00000 114 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY -0.00001 0.00005 0.00000 0.00004 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00004 0.00029 -0.00015 0.00004 0.00000 128 3PX -0.00002 0.00001 0.00002 0.00000 0.00000 129 3PY -0.00024 0.00047 -0.00007 0.00011 -0.00002 130 3PZ 0.00004 0.00000 -0.00002 0.00001 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S -0.00003 0.00000 0.00000 -0.00002 -0.00005 138 2S 0.00088 -0.00021 -0.00001 0.00044 0.00112 139 2PX -0.00013 -0.00042 -0.00012 0.00050 0.00113 140 2PY 0.00044 -0.00001 0.00014 0.00011 0.00050 141 2PZ 0.00081 -0.00005 -0.00024 0.00050 0.00007 142 3S 0.00149 -0.00105 0.00022 0.00026 0.00070 143 3PX 0.00040 -0.00080 0.00014 0.00004 0.00011 144 3PY 0.00032 -0.00017 -0.00001 0.00013 0.00016 145 3PZ 0.00057 -0.00021 -0.00039 0.00013 -0.00004 146 4XX 0.00004 -0.00002 -0.00006 -0.00003 -0.00008 147 4YY -0.00004 0.00002 -0.00002 0.00000 -0.00001 148 4ZZ -0.00002 -0.00002 0.00002 -0.00003 0.00001 149 4XY -0.00003 0.00000 -0.00001 0.00000 0.00003 150 4XZ -0.00008 -0.00001 0.00000 0.00005 0.00004 151 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 -0.00002 0.00001 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00006 0.00000 0.00004 157 2S -0.00012 -0.00018 0.00070 -0.00001 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00004 0.00001 -0.00001 0.00000 -0.00001 166 3PX 0.00061 -0.00004 -0.00003 -0.00002 -0.00003 167 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00002 0.00000 0.00000 0.00000 0.00001 169 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4YZ 0.00068 67 8 H 1S 0.00001 0.21819 68 2S 0.00000 0.11516 0.16159 69 9 C 1S 0.00000 0.00000 0.00000 2.05154 70 2S 0.00001 0.00000 0.00007 -0.01179 0.30601 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00006 0.00000 0.00031 0.00000 0.00000 73 2PZ 0.00001 0.00000 0.00005 0.00000 0.00000 74 3S 0.00007 0.00008 0.00119 -0.03454 0.23236 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00019 0.00025 0.00300 0.00000 0.00000 77 3PZ 0.00002 0.00001 0.00021 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00143 0.00059 79 4YY 0.00000 0.00000 0.00000 -0.00122 -0.00370 80 4ZZ 0.00000 0.00000 0.00000 -0.00126 -0.00293 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 -0.00173 0.02848 85 2S -0.00001 0.00000 -0.00014 -0.00073 0.01184 86 11 H 1S 0.00000 0.00000 0.00000 -0.00172 0.02781 87 2S -0.00001 0.00000 -0.00013 -0.00049 0.00883 88 12 C 1S -0.00003 0.00000 0.00011 0.00000 -0.00014 89 2S 0.00057 -0.00011 -0.00184 -0.00014 0.00365 90 2PX 0.00001 0.00000 -0.00003 0.00000 0.00000 91 2PY 0.00017 -0.00026 -0.00404 -0.00107 0.02286 92 2PZ 0.00131 -0.00021 -0.00342 0.00000 0.00000 93 3S 0.00036 -0.00331 -0.01200 0.00015 0.00352 94 3PX 0.00000 -0.00001 -0.00002 0.00000 0.00000 95 3PY 0.00022 -0.00080 -0.00500 -0.00142 0.01970 96 3PZ 0.00026 -0.00233 -0.00776 0.00000 0.00000 97 4XX -0.00002 0.00000 -0.00005 0.00000 -0.00025 98 4YY 0.00000 0.00004 0.00064 -0.00011 0.00255 99 4ZZ -0.00001 -0.00001 -0.00038 0.00000 -0.00022 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ -0.00001 0.00005 0.00015 0.00000 0.00000 103 13 H 1S 0.00000 -0.00001 -0.00037 0.00000 -0.00011 104 2S -0.00002 -0.00044 -0.00157 0.00011 -0.00187 105 14 H 1S 0.00000 -0.00001 -0.00028 0.00000 -0.00012 106 2S -0.00002 -0.00033 -0.00059 0.00013 -0.00218 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 109 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00016 0.00000 -0.00002 113 3PX 0.00000 0.00000 -0.00012 0.00000 0.00004 114 3PY 0.00000 0.00000 -0.00004 0.00000 0.00001 115 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00007 0.00000 -0.00003 124 2PX 0.00000 0.00000 0.00002 0.00000 -0.00004 125 2PY 0.00002 0.00000 0.00035 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00002 0.00000 -0.00013 127 3S 0.00003 0.00009 0.00160 0.00004 -0.00036 128 3PX 0.00001 0.00000 0.00001 0.00004 -0.00067 129 3PY 0.00005 0.00023 0.00306 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00006 0.00013 -0.00092 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S -0.00001 0.00000 0.00014 0.00000 0.00000 138 2S 0.00018 -0.00011 -0.00200 0.00000 0.00000 139 2PX 0.00036 -0.00021 -0.00249 0.00000 0.00000 140 2PY 0.00005 -0.00026 -0.00462 0.00000 0.00000 141 2PZ 0.00005 -0.00003 -0.00064 0.00000 0.00000 142 3S 0.00007 -0.00299 -0.01125 0.00001 -0.00042 143 3PX 0.00011 -0.00212 -0.00504 0.00000 -0.00001 144 3PY 0.00004 -0.00011 -0.00320 0.00000 -0.00008 145 3PZ 0.00000 -0.00057 -0.00202 0.00001 -0.00040 146 4XX 0.00002 0.00000 -0.00021 0.00000 0.00000 147 4YY 0.00000 0.00005 0.00077 0.00000 0.00000 148 4ZZ -0.00001 -0.00001 -0.00024 0.00000 0.00000 149 4XY 0.00000 0.00004 0.00010 0.00000 0.00000 150 4XZ 0.00000 0.00000 -0.00004 0.00000 0.00000 151 4YZ 0.00000 0.00002 0.00007 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 -0.00016 0.00000 0.00008 156 20 H 1S 0.00000 -0.00001 -0.00072 0.00000 0.00000 157 2S -0.00001 -0.00067 -0.00360 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00007 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 161 2S 0.00000 0.00000 0.00013 0.00000 0.00000 162 2PX 0.00000 0.00000 -0.00017 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00013 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00134 0.00000 0.00000 166 3PX 0.00000 -0.00012 -0.00107 0.00000 0.00001 167 3PY 0.00000 -0.00003 0.00072 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 170 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00001 0.00000 -0.00003 181 3PX 0.00000 0.00000 -0.00004 0.00000 -0.00013 182 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 183 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 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 2PX 0.41276 72 2PY 0.00000 0.38130 73 2PZ 0.00000 0.00000 0.38501 74 3S 0.00000 0.00000 0.00000 0.30554 75 3PX 0.10595 0.00000 0.00000 0.00000 0.08490 76 3PY 0.00000 0.09982 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.10522 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00047 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00280 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00138 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.06035 0.01178 0.02604 0.03145 0.03749 85 2S 0.03893 0.00707 0.01702 0.00443 0.03795 86 11 H 1S 0.06915 0.01234 0.01678 0.03414 0.04416 87 2S 0.04310 0.00724 0.01079 0.00507 0.04178 88 12 C 1S 0.00000 -0.00107 0.00000 0.00015 0.00000 89 2S 0.00000 0.02286 0.00000 0.00352 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 -0.00044 91 2PY 0.00000 0.07804 0.00000 0.02851 0.00000 92 2PZ 0.00000 0.00000 0.00092 0.00000 0.00000 93 3S 0.00000 0.02851 0.00000 -0.00164 0.00000 94 3PX -0.00044 0.00000 0.00000 0.00000 -0.00116 95 3PY 0.00000 0.03464 0.00000 0.02033 0.00000 96 3PZ 0.00000 0.00000 -0.00067 0.00000 0.00000 97 4XX 0.00000 -0.00059 0.00000 -0.00114 0.00000 98 4YY 0.00000 0.00259 0.00000 0.00372 0.00000 99 4ZZ 0.00000 -0.00066 0.00000 -0.00103 0.00000 100 4XY 0.00116 0.00000 0.00000 0.00000 0.00074 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00104 0.00000 0.00000 103 13 H 1S -0.00010 -0.00033 -0.00004 -0.00150 -0.00063 104 2S -0.00153 -0.00473 -0.00040 -0.00509 -0.00264 105 14 H 1S -0.00010 -0.00032 -0.00001 -0.00214 -0.00074 106 2S -0.00156 -0.00464 -0.00007 -0.00751 -0.00278 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00001 -0.00007 109 2PX 0.00000 0.00000 0.00000 0.00003 -0.00007 110 2PY 0.00000 0.00000 0.00000 0.00003 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.00008 -0.00011 112 3S -0.00012 -0.00001 0.00003 0.00011 -0.00059 113 3PX 0.00017 0.00002 0.00002 0.00057 0.00049 114 3PY 0.00003 0.00000 0.00001 0.00015 0.00001 115 3PZ -0.00020 0.00001 0.00000 -0.00021 -0.00060 116 4XX 0.00000 0.00000 0.00000 0.00002 0.00002 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00002 0.00005 123 2S -0.00004 0.00000 -0.00013 -0.00047 -0.00040 124 2PX -0.00002 0.00000 -0.00019 -0.00065 -0.00004 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ -0.00008 0.00000 -0.00035 -0.00211 0.00028 127 3S -0.00095 0.00000 -0.00017 0.00093 -0.00216 128 3PX -0.00014 0.00000 -0.00257 -0.00126 0.00039 129 3PY 0.00000 0.00006 0.00000 0.00000 0.00000 130 3PZ -0.00089 0.00000 -0.00008 -0.00280 -0.00044 131 4XX 0.00000 0.00000 -0.00001 -0.00005 0.00002 132 4YY 0.00000 0.00000 0.00000 -0.00010 -0.00002 133 4ZZ 0.00001 0.00000 0.00008 0.00032 0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00004 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 138 2S 0.00000 0.00000 -0.00001 -0.00038 -0.00005 139 2PX 0.00000 0.00000 -0.00001 -0.00029 0.00000 140 2PY 0.00000 0.00000 -0.00001 -0.00028 0.00000 141 2PZ 0.00000 -0.00001 -0.00001 -0.00036 -0.00009 142 3S 0.00011 -0.00009 -0.00122 -0.00483 0.00014 143 3PX 0.00002 -0.00022 -0.00004 -0.00048 -0.00007 144 3PY -0.00018 0.00003 -0.00052 -0.00144 -0.00039 145 3PZ 0.00011 0.00003 -0.00075 -0.00193 0.00011 146 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00001 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 151 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00004 0.00006 154 19 H 1S 0.00000 0.00000 0.00000 0.00007 -0.00002 155 2S 0.00002 0.00001 0.00037 0.00128 -0.00003 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00013 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 -0.00015 -0.00015 159 2S 0.00017 -0.00001 0.00000 -0.00134 0.00044 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00001 0.00001 162 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 165 3S 0.00000 0.00000 0.00001 0.00016 0.00005 166 3PX 0.00000 -0.00001 0.00002 0.00043 -0.00001 167 3PY -0.00001 0.00000 0.00001 0.00007 -0.00028 168 3PZ 0.00001 0.00000 0.00000 0.00010 0.00022 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00001 0.00001 176 2S 0.00000 0.00000 0.00000 -0.00014 -0.00011 177 2PX 0.00000 0.00000 0.00000 0.00001 -0.00006 178 2PY 0.00000 0.00000 0.00000 0.00004 0.00005 179 2PZ 0.00000 0.00000 0.00000 0.00002 -0.00021 180 3S -0.00009 0.00000 -0.00013 -0.00141 -0.00083 181 3PX -0.00012 -0.00001 -0.00020 0.00026 -0.00024 182 3PY 0.00000 -0.00001 -0.00002 0.00023 0.00019 183 3PZ -0.00017 -0.00001 0.00004 0.00018 -0.00104 184 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 185 4YY 0.00000 0.00000 0.00000 0.00002 0.00001 186 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.08708 77 3PZ 0.00000 0.09966 78 4XX 0.00000 0.00000 0.00112 79 4YY 0.00000 0.00000 -0.00013 0.00123 80 4ZZ 0.00000 0.00000 -0.00003 -0.00010 0.00093 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00802 0.01756 0.00213 -0.00083 -0.00027 85 2S 0.00728 0.01775 0.00219 -0.00133 -0.00015 86 11 H 1S 0.00779 0.01168 0.00318 -0.00087 -0.00067 87 2S 0.00616 0.01004 0.00316 -0.00135 -0.00107 88 12 C 1S -0.00142 0.00000 0.00000 -0.00011 0.00000 89 2S 0.01970 0.00000 -0.00025 0.00255 -0.00022 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.03464 0.00000 -0.00059 0.00259 -0.00066 92 2PZ 0.00000 -0.00067 0.00000 0.00000 0.00000 93 3S 0.02033 0.00000 -0.00114 0.00372 -0.00103 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.01512 0.00000 -0.00116 0.00191 -0.00168 96 3PZ 0.00000 -0.00405 0.00000 0.00000 0.00000 97 4XX -0.00116 0.00000 0.00001 -0.00001 0.00000 98 4YY 0.00191 0.00000 -0.00001 -0.00001 -0.00002 99 4ZZ -0.00168 0.00000 0.00000 -0.00002 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00074 0.00000 0.00000 0.00000 103 13 H 1S -0.00247 -0.00056 0.00000 0.00002 0.00000 104 2S -0.00784 -0.00109 0.00007 -0.00009 0.00012 105 14 H 1S -0.00261 -0.00025 0.00000 0.00002 0.00000 106 2S -0.00824 -0.00008 0.00006 -0.00014 0.00014 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00004 0.00000 0.00000 0.00000 109 2PX -0.00001 0.00007 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 111 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 112 3S -0.00003 0.00023 0.00000 0.00000 0.00000 113 3PX 0.00008 0.00033 0.00000 0.00000 0.00000 114 3PY -0.00003 0.00018 0.00000 0.00000 0.00000 115 3PZ 0.00010 -0.00007 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00001 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 C 1S 0.00000 0.00009 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00174 0.00000 0.00000 0.00001 124 2PX 0.00000 -0.00177 0.00000 0.00000 0.00002 125 2PY 0.00018 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00448 0.00000 0.00000 0.00003 127 3S 0.00000 0.00046 0.00002 -0.00007 0.00013 128 3PX 0.00000 -0.00288 0.00004 -0.00003 0.00005 129 3PY 0.00076 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00161 -0.00003 -0.00008 0.00020 131 4XX 0.00000 -0.00048 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00011 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00100 0.00000 0.00000 0.00000 134 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 136 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 138 2S -0.00004 -0.00028 0.00000 0.00000 0.00000 139 2PX -0.00012 -0.00023 0.00000 0.00000 0.00000 140 2PY 0.00005 -0.00039 0.00000 0.00000 0.00000 141 2PZ -0.00031 -0.00012 0.00000 0.00000 0.00000 142 3S -0.00036 -0.00484 0.00003 0.00001 -0.00004 143 3PX -0.00069 -0.00011 0.00001 -0.00001 0.00001 144 3PY -0.00008 -0.00140 0.00001 0.00003 -0.00005 145 3PZ -0.00021 -0.00141 0.00003 0.00000 -0.00001 146 4XX -0.00002 0.00004 0.00000 0.00000 0.00000 147 4YY 0.00003 -0.00004 0.00000 0.00000 0.00000 148 4ZZ -0.00002 0.00001 0.00000 0.00000 0.00000 149 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XZ -0.00001 -0.00002 0.00000 0.00000 0.00000 151 4YZ 0.00001 -0.00003 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00003 0.00000 0.00000 0.00000 154 19 H 1S 0.00001 0.00030 0.00000 0.00000 0.00000 155 2S 0.00007 0.00399 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 158 21 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 159 2S -0.00009 -0.00003 0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 0.00001 0.00000 0.00000 0.00000 162 2PX -0.00002 0.00001 0.00000 0.00000 0.00000 163 2PY -0.00001 0.00003 0.00000 0.00000 0.00000 164 2PZ -0.00002 -0.00002 0.00000 0.00000 0.00000 165 3S -0.00003 0.00027 0.00000 0.00000 0.00000 166 3PX -0.00031 0.00014 0.00000 0.00000 0.00000 167 3PY -0.00005 0.00031 0.00000 0.00000 0.00000 168 3PZ -0.00014 -0.00010 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00001 -0.00007 0.00000 0.00000 0.00000 177 2PX -0.00006 0.00035 0.00000 0.00000 0.00000 178 2PY -0.00002 -0.00003 0.00000 0.00000 0.00000 179 2PZ -0.00008 0.00049 0.00000 0.00000 0.00000 180 3S -0.00003 -0.00123 0.00001 0.00000 -0.00001 181 3PX -0.00027 0.00191 0.00002 0.00000 -0.00002 182 3PY -0.00018 -0.00021 0.00000 0.00000 0.00000 183 3PZ -0.00039 0.00210 0.00001 0.00000 -0.00001 184 4XX -0.00001 0.00002 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 187 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00093 82 4XZ 0.00000 0.00129 83 4YZ 0.00000 0.00000 0.00085 84 10 H 1S 0.00136 0.00277 0.00066 0.21534 85 2S 0.00031 0.00062 0.00013 0.11192 0.15203 86 11 H 1S 0.00163 0.00209 0.00044 -0.00050 -0.00736 87 2S 0.00036 0.00050 0.00008 -0.00744 -0.02040 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00011 89 2S 0.00000 0.00000 0.00000 -0.00011 -0.00187 90 2PX 0.00116 0.00000 0.00000 -0.00010 -0.00153 91 2PY 0.00000 0.00000 0.00000 -0.00033 -0.00473 92 2PZ 0.00000 0.00000 0.00104 -0.00004 -0.00040 93 3S 0.00000 0.00000 0.00000 -0.00150 -0.00509 94 3PX 0.00074 0.00000 0.00000 -0.00063 -0.00264 95 3PY 0.00000 0.00000 0.00000 -0.00247 -0.00784 96 3PZ 0.00000 0.00000 0.00074 -0.00056 -0.00109 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00007 98 4YY 0.00000 0.00000 0.00000 0.00002 -0.00009 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00012 100 4XY -0.00016 0.00000 0.00000 0.00004 0.00023 101 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 102 4YZ 0.00000 0.00000 -0.00010 0.00002 0.00008 103 13 H 1S 0.00004 0.00000 0.00002 -0.00004 -0.00165 104 2S 0.00023 -0.00002 0.00008 -0.00165 -0.00732 105 14 H 1S 0.00005 0.00000 0.00001 0.00000 0.00036 106 2S 0.00024 -0.00001 0.00005 0.00035 0.00345 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00010 124 2PX 0.00000 0.00002 0.00000 0.00000 0.00015 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 126 2PZ 0.00000 0.00005 0.00000 0.00000 0.00023 127 3S 0.00000 0.00011 0.00000 0.00005 0.00092 128 3PX 0.00000 0.00003 0.00000 0.00014 0.00151 129 3PY -0.00001 0.00000 -0.00003 0.00002 0.00019 130 3PZ 0.00000 0.00018 0.00000 0.00006 0.00115 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00001 -0.00001 0.00001 0.00000 0.00012 143 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00009 144 3PY 0.00001 0.00001 0.00000 0.00001 0.00012 145 3PZ -0.00001 0.00000 0.00001 0.00000 0.00004 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00001 0.00000 0.00000 -0.00015 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00002 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00004 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00006 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 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 C 1S 0.00000 0.00013 2.05154 89 2S -0.00012 -0.00218 -0.01179 0.30601 90 2PX -0.00010 -0.00156 0.00000 0.00000 0.41276 91 2PY -0.00032 -0.00464 0.00000 0.00000 0.00000 92 2PZ -0.00001 -0.00007 0.00000 0.00000 0.00000 93 3S -0.00214 -0.00751 -0.03454 0.23236 0.00000 94 3PX -0.00074 -0.00278 0.00000 0.00000 0.10595 95 3PY -0.00261 -0.00824 0.00000 0.00000 0.00000 96 3PZ -0.00025 -0.00008 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00006 -0.00143 0.00059 0.00000 98 4YY 0.00002 -0.00014 -0.00122 -0.00370 0.00000 99 4ZZ 0.00000 0.00014 -0.00126 -0.00293 0.00000 100 4XY 0.00005 0.00024 0.00000 0.00000 0.00000 101 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4YZ 0.00001 0.00005 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00035 -0.00173 0.02848 0.06035 104 2S 0.00036 0.00345 -0.00073 0.01184 0.03893 105 14 H 1S -0.00003 -0.00143 -0.00172 0.02781 0.06915 106 2S -0.00143 -0.00710 -0.00049 0.00883 0.04310 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 110 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00011 -0.00070 0.00000 -0.00002 -0.00012 113 3PX 0.00012 0.00040 0.00000 0.00004 0.00017 114 3PY 0.00003 0.00043 0.00000 0.00001 0.00003 115 3PZ -0.00026 -0.00021 0.00000 -0.00003 -0.00020 116 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00032 0.00000 0.00000 0.00000 124 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 125 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 126 2PZ -0.00001 -0.00110 0.00000 0.00000 0.00000 127 3S -0.00044 -0.00287 0.00001 -0.00042 0.00011 128 3PX -0.00004 -0.00003 0.00000 -0.00001 0.00002 129 3PY -0.00005 -0.00005 0.00000 -0.00008 -0.00018 130 3PZ -0.00084 -0.00410 0.00001 -0.00040 0.00011 131 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00007 0.00000 -0.00003 -0.00004 139 2PX 0.00000 0.00001 0.00000 -0.00004 -0.00002 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00008 0.00000 -0.00013 -0.00008 142 3S 0.00007 0.00150 0.00004 -0.00036 -0.00095 143 3PX 0.00001 0.00005 0.00004 -0.00067 -0.00014 144 3PY -0.00004 -0.00011 0.00000 0.00000 0.00000 145 3PZ 0.00006 0.00083 0.00013 -0.00092 -0.00089 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00001 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00011 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 155 2S 0.00000 0.00024 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00004 0.00000 0.00008 0.00002 158 21 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 159 2S 0.00037 -0.00004 0.00000 0.00000 0.00017 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00004 0.00000 -0.00003 -0.00009 166 3PX 0.00000 -0.00023 0.00000 -0.00013 -0.00012 167 3PY 0.00000 0.00013 0.00000 -0.00001 0.00000 168 3PZ 0.00000 -0.00023 0.00000 -0.00007 -0.00017 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 -0.00001 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 0.00000 0.00000 181 3PX 0.00003 0.00203 0.00000 0.00001 0.00000 182 3PY 0.00000 0.00004 0.00000 0.00000 -0.00001 183 3PZ -0.00017 0.00486 0.00000 0.00000 0.00001 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 2PY 0.38130 92 2PZ 0.00000 0.38501 93 3S 0.00000 0.00000 0.30554 94 3PX 0.00000 0.00000 0.00000 0.08490 95 3PY 0.09982 0.00000 0.00000 0.00000 0.08708 96 3PZ 0.00000 0.10522 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00047 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00280 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00138 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.01178 0.02604 0.03145 0.03749 0.00802 104 2S 0.00707 0.01702 0.00443 0.03795 0.00728 105 14 H 1S 0.01234 0.01678 0.03414 0.04416 0.00779 106 2S 0.00724 0.01079 0.00507 0.04178 0.00616 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00001 -0.00007 0.00001 109 2PX 0.00000 0.00000 0.00003 -0.00007 -0.00001 110 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 111 2PZ 0.00000 0.00000 -0.00008 -0.00011 0.00002 112 3S -0.00001 0.00003 0.00011 -0.00059 -0.00003 113 3PX 0.00002 0.00002 0.00057 0.00049 0.00008 114 3PY 0.00000 0.00001 0.00015 0.00001 -0.00003 115 3PZ 0.00001 0.00000 -0.00021 -0.00060 0.00010 116 4XX 0.00000 0.00000 0.00002 0.00002 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 -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 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2S 0.00000 -0.00001 -0.00038 -0.00005 -0.00004 124 2PX 0.00000 -0.00001 -0.00029 0.00000 -0.00012 125 2PY 0.00000 -0.00001 -0.00028 0.00000 0.00005 126 2PZ -0.00001 -0.00001 -0.00036 -0.00009 -0.00031 127 3S -0.00009 -0.00122 -0.00483 0.00014 -0.00036 128 3PX -0.00022 -0.00004 -0.00048 -0.00007 -0.00069 129 3PY 0.00003 -0.00052 -0.00144 -0.00039 -0.00008 130 3PZ 0.00003 -0.00075 -0.00193 0.00011 -0.00021 131 4XX 0.00000 0.00000 0.00001 0.00000 -0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 133 4ZZ 0.00000 0.00000 0.00002 0.00001 -0.00002 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 136 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00001 137 17 C 1S 0.00000 0.00000 0.00002 0.00005 0.00000 138 2S 0.00000 -0.00013 -0.00047 -0.00040 0.00000 139 2PX 0.00000 -0.00019 -0.00065 -0.00004 0.00000 140 2PY 0.00001 0.00000 0.00000 0.00000 0.00018 141 2PZ 0.00000 -0.00035 -0.00211 0.00028 0.00000 142 3S 0.00000 -0.00017 0.00093 -0.00216 0.00000 143 3PX 0.00000 -0.00257 -0.00126 0.00039 0.00000 144 3PY 0.00006 0.00000 0.00000 0.00000 0.00076 145 3PZ 0.00000 -0.00008 -0.00280 -0.00044 0.00000 146 4XX 0.00000 -0.00001 -0.00005 0.00002 0.00000 147 4YY 0.00000 0.00000 -0.00010 -0.00002 0.00000 148 4ZZ 0.00000 0.00008 0.00032 0.00001 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XZ 0.00000 0.00004 0.00001 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00004 0.00006 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00013 0.00002 0.00000 156 20 H 1S 0.00000 0.00000 0.00007 -0.00002 0.00001 157 2S 0.00001 0.00037 0.00128 -0.00003 0.00007 158 21 H 1S 0.00000 0.00000 -0.00015 -0.00015 0.00001 159 2S -0.00001 0.00000 -0.00134 0.00044 -0.00009 160 22 O 1S 0.00000 0.00000 0.00001 0.00001 0.00000 161 2S 0.00000 0.00000 -0.00014 -0.00011 -0.00001 162 2PX 0.00000 0.00000 0.00001 -0.00006 -0.00006 163 2PY 0.00000 0.00000 0.00004 0.00005 -0.00002 164 2PZ 0.00000 0.00000 0.00002 -0.00021 -0.00008 165 3S 0.00000 -0.00013 -0.00141 -0.00083 -0.00003 166 3PX -0.00001 -0.00020 0.00026 -0.00024 -0.00027 167 3PY -0.00001 -0.00002 0.00023 0.00019 -0.00018 168 3PZ -0.00001 0.00004 0.00018 -0.00104 -0.00039 169 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 170 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 173 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00001 0.00001 0.00001 177 2PX 0.00000 0.00000 0.00003 0.00000 -0.00002 178 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00001 179 2PZ 0.00000 0.00000 0.00000 0.00002 -0.00002 180 3S 0.00000 0.00001 0.00016 0.00005 -0.00003 181 3PX -0.00001 0.00002 0.00043 -0.00001 -0.00031 182 3PY 0.00000 0.00001 0.00007 -0.00028 -0.00005 183 3PZ 0.00000 0.00000 0.00010 0.00022 -0.00014 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 3PZ 0.09966 97 4XX 0.00000 0.00112 98 4YY 0.00000 -0.00013 0.00123 99 4ZZ 0.00000 -0.00003 -0.00010 0.00093 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00093 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.01756 0.00213 -0.00083 -0.00027 0.00136 104 2S 0.01775 0.00219 -0.00133 -0.00015 0.00031 105 14 H 1S 0.01168 0.00318 -0.00087 -0.00067 0.00163 106 2S 0.01004 0.00316 -0.00135 -0.00107 0.00036 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00004 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00007 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 0.00023 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00033 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00018 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00007 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.00001 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 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 123 2S -0.00028 0.00000 0.00000 0.00000 0.00000 124 2PX -0.00023 0.00000 0.00000 0.00000 0.00000 125 2PY -0.00039 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00012 0.00000 0.00000 0.00000 0.00000 127 3S -0.00484 0.00003 0.00001 -0.00004 -0.00001 128 3PX -0.00011 0.00001 -0.00001 0.00001 0.00000 129 3PY -0.00140 0.00001 0.00003 -0.00005 0.00001 130 3PZ -0.00141 0.00003 0.00000 -0.00001 -0.00001 131 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 132 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 136 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00009 0.00000 0.00000 0.00000 0.00000 138 2S -0.00174 0.00000 0.00000 0.00001 0.00000 139 2PX -0.00177 0.00000 0.00000 0.00002 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00448 0.00000 0.00000 0.00003 0.00000 142 3S 0.00046 0.00002 -0.00007 0.00013 0.00000 143 3PX -0.00288 0.00004 -0.00003 0.00005 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 145 3PZ -0.00161 -0.00003 -0.00008 0.00020 0.00000 146 4XX -0.00048 0.00000 0.00000 0.00000 0.00000 147 4YY -0.00011 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00100 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00003 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00004 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00030 0.00000 0.00000 0.00000 0.00000 157 2S 0.00399 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00003 0.00001 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00007 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00035 0.00000 0.00000 0.00000 0.00000 163 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00049 0.00000 0.00000 0.00000 0.00000 165 3S -0.00123 0.00001 0.00000 -0.00001 0.00000 166 3PX 0.00191 0.00002 0.00000 -0.00002 0.00000 167 3PY -0.00021 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00210 0.00001 0.00000 -0.00001 0.00000 169 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 170 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00001 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 179 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 180 3S 0.00027 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00014 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00031 0.00000 0.00000 0.00000 0.00000 183 3PZ -0.00010 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 101 102 103 104 105 101 4XZ 0.00129 102 4YZ 0.00000 0.00085 103 13 H 1S 0.00277 0.00066 0.21534 104 2S 0.00062 0.00013 0.11192 0.15203 105 14 H 1S 0.00209 0.00044 -0.00050 -0.00736 0.21466 106 2S 0.00050 0.00008 -0.00744 -0.02040 0.10880 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00002 -0.00011 113 3PX 0.00000 0.00000 0.00000 -0.00002 0.00012 114 3PY 0.00000 0.00000 0.00000 -0.00001 0.00003 115 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00026 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 0.00001 0.00000 0.00012 0.00007 128 3PX 0.00000 -0.00001 0.00000 -0.00009 0.00001 129 3PY 0.00001 0.00000 0.00001 0.00012 -0.00004 130 3PZ 0.00000 0.00001 0.00000 0.00004 0.00006 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 0.00010 0.00000 139 2PX 0.00002 0.00000 0.00000 0.00015 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 141 2PZ 0.00005 0.00000 0.00000 0.00023 -0.00001 142 3S 0.00011 0.00000 0.00005 0.00092 -0.00044 143 3PX 0.00003 0.00000 0.00014 0.00151 -0.00004 144 3PY 0.00000 -0.00003 0.00002 0.00019 -0.00005 145 3PZ 0.00018 0.00000 0.00006 0.00115 -0.00084 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 0.00000 -0.00015 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00002 0.00037 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00004 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00006 0.00003 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00005 -0.00017 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.15501 107 15 C 1S 0.00000 2.04971 108 2S -0.00010 -0.01413 0.34149 109 2PX -0.00007 0.00000 0.00000 0.42249 110 2PY -0.00007 0.00000 0.00000 0.00000 0.29843 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00070 -0.02740 0.20762 0.00000 0.00000 113 3PX 0.00040 0.00000 0.00000 0.08934 0.00000 114 3PY 0.00043 0.00000 0.00000 0.00000 0.04066 115 3PZ -0.00021 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00001 -0.00140 0.00018 0.00000 0.00000 117 4YY 0.00001 -0.00104 -0.00718 0.00000 0.00000 118 4ZZ -0.00002 -0.00137 -0.00089 0.00000 0.00000 119 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00007 0.00000 -0.00010 -0.00035 -0.00003 124 2PX 0.00001 0.00000 -0.00023 -0.00058 -0.00038 125 2PY 0.00000 0.00000 -0.00018 -0.00018 0.00001 126 2PZ 0.00008 0.00000 -0.00009 -0.00028 -0.00018 127 3S 0.00150 0.00006 -0.00079 -0.00310 0.00049 128 3PX 0.00005 0.00010 -0.00101 -0.00169 -0.00245 129 3PY -0.00011 0.00008 -0.00132 -0.00049 -0.00059 130 3PZ 0.00083 0.00003 -0.00001 -0.00113 -0.00060 131 4XX 0.00000 0.00000 0.00000 0.00006 -0.00002 132 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 133 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00002 134 4XY 0.00000 0.00000 0.00003 0.00006 0.00001 135 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 137 17 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 138 2S -0.00032 0.00000 -0.00010 -0.00035 -0.00003 139 2PX -0.00003 0.00000 -0.00023 -0.00058 -0.00038 140 2PY -0.00004 0.00000 -0.00018 -0.00018 0.00001 141 2PZ -0.00110 0.00000 -0.00009 -0.00028 -0.00018 142 3S -0.00287 0.00006 -0.00079 -0.00310 0.00049 143 3PX -0.00003 0.00010 -0.00101 -0.00169 -0.00245 144 3PY -0.00005 0.00008 -0.00132 -0.00049 -0.00059 145 3PZ -0.00410 0.00003 -0.00001 -0.00113 -0.00060 146 4XX -0.00003 0.00000 0.00000 0.00006 -0.00002 147 4YY 0.00002 0.00000 -0.00001 -0.00002 0.00000 148 4ZZ 0.00005 0.00000 0.00001 0.00003 0.00002 149 4XY 0.00000 0.00000 0.00003 0.00006 0.00001 150 4XZ -0.00001 0.00000 0.00000 0.00003 0.00000 151 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 152 18 H 1S 0.00000 -0.00189 0.03360 0.09474 0.00000 153 2S 0.00011 -0.00129 0.01887 0.05547 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00004 -0.00001 0.00023 0.00023 0.00019 156 20 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 157 2S 0.00024 -0.00001 0.00023 0.00023 0.00019 158 21 H 1S -0.00013 -0.00182 0.03177 0.00206 0.00000 159 2S -0.00004 -0.00088 0.01389 0.00195 0.00000 160 22 O 1S -0.00001 0.00000 -0.00002 -0.00014 -0.00046 161 2S 0.00011 -0.00001 0.00039 0.00285 0.00900 162 2PX 0.00027 -0.00005 0.00260 -0.00003 0.01029 163 2PY 0.00001 -0.00024 0.01346 0.01217 0.02443 164 2PZ 0.00088 -0.00005 0.00248 0.00215 0.01035 165 3S 0.00143 0.00091 -0.01551 0.00294 0.00817 166 3PX 0.00203 -0.00028 0.00288 -0.00334 0.00878 167 3PY 0.00004 -0.00313 0.03083 0.01547 0.01976 168 3PZ 0.00486 -0.00035 0.00339 0.00144 0.01173 169 4XX -0.00002 0.00000 -0.00009 -0.00011 -0.00046 170 4YY -0.00006 -0.00017 0.00288 0.00194 0.00176 171 4ZZ 0.00003 0.00000 0.00001 0.00007 -0.00004 172 4XY 0.00000 -0.00006 0.00072 0.00004 0.00023 173 4XZ 0.00003 -0.00001 0.00011 0.00001 0.00011 174 4YZ 0.00000 -0.00008 0.00085 0.00058 0.00084 175 23 O 1S 0.00000 0.00000 -0.00002 -0.00014 -0.00046 176 2S 0.00000 -0.00001 0.00039 0.00285 0.00900 177 2PX -0.00001 -0.00005 0.00260 -0.00003 0.01029 178 2PY 0.00001 -0.00024 0.01346 0.01217 0.02443 179 2PZ -0.00002 -0.00005 0.00248 0.00215 0.01035 180 3S -0.00004 0.00091 -0.01551 0.00294 0.00817 181 3PX -0.00023 -0.00028 0.00288 -0.00334 0.00878 182 3PY 0.00013 -0.00313 0.03083 0.01547 0.01976 183 3PZ -0.00023 -0.00035 0.00339 0.00144 0.01173 184 4XX 0.00000 0.00000 -0.00009 -0.00011 -0.00046 185 4YY 0.00000 -0.00017 0.00288 0.00194 0.00176 186 4ZZ 0.00000 0.00000 0.00001 0.00007 -0.00004 187 4XY 0.00000 -0.00006 0.00072 0.00004 0.00023 188 4XZ 0.00000 -0.00001 0.00011 0.00001 0.00011 189 4YZ 0.00000 -0.00008 0.00085 0.00058 0.00084 111 112 113 114 115 111 2PZ 0.42352 112 3S 0.00000 0.22657 113 3PX 0.00000 0.00000 0.06343 114 3PY 0.00000 0.00000 0.00000 0.02918 115 3PZ 0.07770 0.00000 0.00000 0.00000 0.05832 116 4XX 0.00000 0.00120 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00773 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00172 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 C 1S 0.00000 0.00008 0.00022 0.00002 0.00007 123 2S -0.00012 -0.00085 -0.00252 -0.00026 -0.00085 124 2PX -0.00031 -0.00195 -0.00142 -0.00219 -0.00183 125 2PY -0.00012 -0.00146 -0.00119 0.00000 -0.00068 126 2PZ -0.00002 -0.00091 -0.00137 -0.00118 0.00002 127 3S -0.00109 -0.00031 -0.00578 0.00063 -0.00226 128 3PX -0.00198 -0.00131 -0.00170 -0.00281 -0.00045 129 3PY -0.00024 -0.00330 -0.00122 -0.00003 -0.00087 130 3PZ 0.00005 -0.00036 -0.00135 -0.00092 0.00000 131 4XX 0.00002 -0.00017 0.00001 -0.00032 0.00027 132 4YY -0.00001 -0.00014 -0.00021 0.00002 -0.00009 133 4ZZ 0.00001 0.00021 0.00035 0.00018 -0.00005 134 4XY 0.00004 0.00010 0.00009 -0.00004 0.00006 135 4XZ 0.00001 -0.00007 0.00006 -0.00004 -0.00002 136 4YZ 0.00000 0.00003 0.00004 -0.00002 0.00000 137 17 C 1S 0.00000 0.00008 0.00022 0.00002 0.00007 138 2S -0.00012 -0.00085 -0.00252 -0.00026 -0.00085 139 2PX -0.00031 -0.00195 -0.00142 -0.00219 -0.00183 140 2PY -0.00012 -0.00146 -0.00119 0.00000 -0.00068 141 2PZ -0.00002 -0.00091 -0.00137 -0.00118 0.00002 142 3S -0.00109 -0.00031 -0.00578 0.00063 -0.00226 143 3PX -0.00198 -0.00131 -0.00170 -0.00281 -0.00045 144 3PY -0.00024 -0.00330 -0.00122 -0.00003 -0.00087 145 3PZ 0.00005 -0.00036 -0.00135 -0.00092 0.00000 146 4XX 0.00002 -0.00017 0.00001 -0.00032 0.00027 147 4YY -0.00001 -0.00014 -0.00021 0.00002 -0.00009 148 4ZZ 0.00001 0.00021 0.00035 0.00018 -0.00005 149 4XY 0.00004 0.00010 0.00009 -0.00004 0.00006 150 4XZ 0.00001 -0.00007 0.00006 -0.00004 -0.00002 151 4YZ 0.00000 0.00003 0.00004 -0.00002 0.00000 152 18 H 1S 0.00679 0.03845 0.04904 0.00000 0.00085 153 2S 0.00531 0.02312 0.04169 0.00000 0.00051 154 19 H 1S 0.00000 0.00017 0.00019 0.00023 -0.00002 155 2S 0.00030 0.00154 0.00146 0.00136 -0.00014 156 20 H 1S 0.00000 0.00017 0.00019 0.00023 -0.00002 157 2S 0.00030 0.00154 0.00146 0.00136 -0.00014 158 21 H 1S 0.09703 0.04255 0.00078 0.00000 0.04067 159 2S 0.06196 0.02634 0.00095 0.00000 0.02673 160 22 O 1S -0.00011 0.00105 0.00014 -0.00018 0.00006 161 2S 0.00219 -0.01587 -0.00153 0.00079 -0.00073 162 2PX 0.00212 0.00154 -0.00046 0.00416 0.00203 163 2PY 0.01040 0.01018 0.00464 0.00047 0.00379 164 2PZ -0.00029 0.00183 0.00168 0.00573 0.00342 165 3S 0.00282 -0.06251 -0.00478 -0.00290 -0.00343 166 3PX 0.00126 0.00081 -0.00080 0.00443 0.00311 167 3PY 0.01404 0.02257 0.00709 -0.00002 0.00606 168 3PZ -0.00476 0.00196 0.00226 0.00898 0.00953 169 4XX -0.00002 0.00010 -0.00041 -0.00033 -0.00015 170 4YY 0.00165 0.00292 0.00090 0.00012 0.00080 171 4ZZ -0.00004 0.00057 0.00016 0.00040 -0.00019 172 4XY 0.00035 0.00025 0.00015 0.00004 0.00009 173 4XZ 0.00003 0.00002 0.00006 -0.00001 0.00002 174 4YZ 0.00006 0.00029 0.00011 0.00005 0.00027 175 23 O 1S -0.00011 0.00105 0.00014 -0.00018 0.00006 176 2S 0.00219 -0.01587 -0.00153 0.00079 -0.00073 177 2PX 0.00212 0.00154 -0.00046 0.00416 0.00203 178 2PY 0.01040 0.01018 0.00464 0.00047 0.00379 179 2PZ -0.00029 0.00183 0.00168 0.00573 0.00342 180 3S 0.00282 -0.06251 -0.00478 -0.00290 -0.00343 181 3PX 0.00126 0.00081 -0.00080 0.00443 0.00311 182 3PY 0.01404 0.02257 0.00709 -0.00002 0.00606 183 3PZ -0.00476 0.00196 0.00226 0.00898 0.00953 184 4XX -0.00002 0.00010 -0.00041 -0.00033 -0.00015 185 4YY 0.00165 0.00292 0.00090 0.00012 0.00080 186 4ZZ -0.00004 0.00057 0.00016 0.00040 -0.00019 187 4XY 0.00035 0.00025 0.00015 0.00004 0.00009 188 4XZ 0.00003 0.00002 0.00006 -0.00001 0.00002 189 4YZ 0.00006 0.00029 0.00011 0.00005 0.00027 116 117 118 119 120 116 4XX 0.00328 117 4YY -0.00041 0.00365 118 4ZZ -0.00054 -0.00054 0.00373 119 4XY 0.00000 0.00000 0.00000 0.00265 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00101 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00004 -0.00001 0.00001 0.00001 0.00000 124 2PX 0.00016 -0.00007 0.00003 0.00004 0.00005 125 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 126 2PZ 0.00008 -0.00002 0.00000 0.00001 0.00001 127 3S 0.00032 -0.00017 -0.00001 0.00004 -0.00008 128 3PX 0.00016 -0.00069 0.00071 -0.00012 0.00006 129 3PY 0.00000 0.00007 -0.00007 -0.00005 0.00001 130 3PZ 0.00046 -0.00018 -0.00007 -0.00001 0.00000 131 4XX 0.00000 0.00000 0.00001 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00004 -0.00001 0.00001 0.00001 0.00000 139 2PX 0.00016 -0.00007 0.00003 0.00004 0.00005 140 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 141 2PZ 0.00008 -0.00002 0.00000 0.00001 0.00001 142 3S 0.00032 -0.00017 -0.00001 0.00004 -0.00008 143 3PX 0.00016 -0.00069 0.00071 -0.00012 0.00006 144 3PY 0.00000 0.00007 -0.00007 -0.00005 0.00001 145 3PZ 0.00046 -0.00018 -0.00007 -0.00001 0.00000 146 4XX 0.00000 0.00000 0.00001 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00859 -0.00138 -0.00150 0.00000 0.00099 153 2S 0.00866 -0.00237 -0.00522 0.00000 0.00020 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00002 -0.00006 0.00001 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00002 -0.00006 0.00001 -0.00001 158 21 H 1S -0.00134 -0.00151 0.00954 0.00000 0.00017 159 2S -0.00571 -0.00374 0.01139 0.00000 0.00000 160 22 O 1S 0.00001 -0.00009 0.00001 -0.00005 -0.00001 161 2S -0.00034 0.00211 -0.00022 0.00105 0.00021 162 2PX 0.00002 0.00159 0.00019 -0.00009 0.00000 163 2PY 0.00013 -0.00054 -0.00003 0.00251 0.00095 164 2PZ 0.00034 0.00171 0.00011 0.00143 -0.00001 165 3S -0.00173 0.00645 -0.00155 0.00072 0.00008 166 3PX -0.00106 0.00194 0.00097 0.00053 -0.00002 167 3PY 0.00065 -0.00101 -0.00001 0.00098 0.00059 168 3PZ 0.00131 0.00253 -0.00137 0.00093 0.00017 169 4XX 0.00004 -0.00013 -0.00003 0.00000 0.00000 170 4YY 0.00000 -0.00007 0.00001 0.00013 0.00014 171 4ZZ -0.00004 -0.00005 0.00003 -0.00003 0.00000 172 4XY 0.00000 0.00010 0.00000 0.00000 0.00000 173 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00010 0.00000 0.00012 0.00000 175 23 O 1S 0.00001 -0.00009 0.00001 -0.00005 -0.00001 176 2S -0.00034 0.00211 -0.00022 0.00105 0.00021 177 2PX 0.00002 0.00159 0.00019 -0.00009 0.00000 178 2PY 0.00013 -0.00054 -0.00003 0.00251 0.00095 179 2PZ 0.00034 0.00171 0.00011 0.00143 -0.00001 180 3S -0.00173 0.00645 -0.00155 0.00072 0.00008 181 3PX -0.00106 0.00194 0.00097 0.00053 -0.00002 182 3PY 0.00065 -0.00101 -0.00001 0.00098 0.00059 183 3PZ 0.00131 0.00253 -0.00137 0.00093 0.00017 184 4XX 0.00004 -0.00013 -0.00003 0.00000 0.00000 185 4YY 0.00000 -0.00007 0.00001 0.00013 0.00014 186 4ZZ -0.00004 -0.00005 0.00003 -0.00003 0.00000 187 4XY 0.00000 0.00010 0.00000 0.00000 0.00000 188 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00010 0.00000 0.00012 0.00000 121 122 123 124 125 121 4YZ 0.00290 122 16 C 1S 0.00000 2.05238 123 2S 0.00000 -0.01288 0.32845 124 2PX 0.00000 0.00000 0.00000 0.33721 125 2PY 0.00000 0.00000 0.00000 0.00000 0.40986 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 -0.03565 0.23200 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.05926 0.00000 129 3PY -0.00002 0.00000 0.00000 0.00000 0.09448 130 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00001 -0.00108 -0.00526 0.00000 0.00000 132 4YY 0.00000 -0.00115 -0.00445 0.00000 0.00000 133 4ZZ 0.00000 -0.00131 -0.00082 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00015 0.00000 -0.00107 138 2S 0.00000 -0.00015 0.00383 0.00000 0.02318 139 2PX 0.00000 0.00000 0.00000 0.00168 0.00000 140 2PY 0.00000 -0.00107 0.02318 0.00000 0.08377 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00001 0.00065 0.00393 0.00000 0.02972 143 3PX 0.00000 0.00000 0.00000 0.00264 0.00000 144 3PY -0.00002 -0.00047 0.01326 0.00000 0.03162 145 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 0.00000 -0.00031 0.00000 -0.00104 147 4YY 0.00000 -0.00012 0.00294 0.00000 0.00392 148 4ZZ 0.00000 0.00000 -0.00027 0.00000 -0.00070 149 4XY 0.00000 0.00000 0.00000 0.00074 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00014 0.00056 0.00001 154 19 H 1S 0.00000 -0.00188 0.03136 -0.00004 0.01479 155 2S -0.00001 -0.00117 0.01371 -0.00013 0.00934 156 20 H 1S 0.00000 0.00000 -0.00012 0.00000 -0.00035 157 2S -0.00001 0.00014 -0.00213 0.00001 -0.00507 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00003 0.00003 0.00003 160 22 O 1S -0.00006 0.00000 0.00000 0.00000 0.00000 161 2S 0.00116 0.00000 -0.00001 -0.00003 -0.00003 162 2PX 0.00135 0.00000 -0.00002 0.00002 -0.00012 163 2PY 0.00243 0.00000 -0.00008 -0.00007 -0.00024 164 2PZ -0.00005 0.00000 0.00000 0.00000 -0.00004 165 3S 0.00094 -0.00001 -0.00031 -0.00072 0.00113 166 3PX 0.00087 0.00002 -0.00058 0.00017 -0.00194 167 3PY 0.00099 0.00008 -0.00244 -0.00113 -0.00399 168 3PZ 0.00100 0.00000 -0.00008 0.00008 -0.00067 169 4XX -0.00004 0.00000 0.00000 0.00000 -0.00003 170 4YY 0.00017 0.00000 -0.00001 -0.00001 -0.00005 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 172 4XY 0.00005 0.00000 0.00001 0.00001 0.00009 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00000 0.00000 0.00001 0.00002 175 23 O 1S -0.00006 0.00000 -0.00004 -0.00050 -0.00003 176 2S 0.00116 -0.00001 0.00071 0.00951 0.00083 177 2PX 0.00135 -0.00022 0.01197 0.03578 0.00495 178 2PY 0.00243 -0.00002 0.00128 0.00482 -0.00024 179 2PZ -0.00005 -0.00004 0.00225 0.00952 0.00073 180 3S 0.00094 0.00084 -0.00725 0.01394 -0.00199 181 3PX 0.00087 -0.00232 0.02360 0.03345 0.00692 182 3PY 0.00099 -0.00045 0.00404 0.00872 -0.00310 183 3PZ 0.00100 -0.00034 0.00391 0.00962 0.00100 184 4XX -0.00004 -0.00015 0.00219 0.00034 0.00087 185 4YY 0.00017 0.00000 -0.00001 0.00048 0.00000 186 4ZZ 0.00000 0.00000 -0.00019 -0.00036 0.00016 187 4XY 0.00005 -0.00006 0.00068 0.00142 0.00043 188 4XZ 0.00000 -0.00007 0.00073 0.00072 0.00012 189 4YZ 0.00001 -0.00001 0.00011 0.00036 0.00013 126 127 128 129 130 126 2PZ 0.41110 127 3S 0.00000 0.33641 128 3PX 0.00000 0.00000 0.05442 129 3PY 0.00000 0.00000 0.00000 0.08234 130 3PZ 0.08799 0.00000 0.00000 0.00000 0.06707 131 4XX 0.00000 -0.00727 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00229 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00188 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00065 0.00000 -0.00047 0.00000 138 2S 0.00000 0.00393 0.00000 0.01326 0.00000 139 2PX 0.00000 0.00000 0.00264 0.00000 0.00000 140 2PY 0.00000 0.02972 0.00000 0.03162 0.00000 141 2PZ 0.00045 0.00000 0.00000 0.00000 0.00312 142 3S 0.00000 -0.01844 0.00000 0.00659 0.00000 143 3PX 0.00000 0.00000 0.00247 0.00000 0.00000 144 3PY 0.00000 0.00659 0.00000 0.00971 0.00000 145 3PZ 0.00312 0.00000 0.00000 0.00000 0.00520 146 4XX 0.00000 -0.00121 0.00000 -0.00223 0.00000 147 4YY 0.00000 0.00448 0.00000 0.00300 0.00000 148 4ZZ 0.00000 -0.00157 0.00000 -0.00148 0.00000 149 4XY 0.00000 0.00000 0.00037 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00112 0.00000 0.00000 0.00000 0.00054 152 18 H 1S 0.00000 0.00013 0.00007 -0.00002 0.00009 153 2S 0.00006 0.00115 -0.00005 0.00013 0.00058 154 19 H 1S 0.08603 0.04160 0.00016 0.00688 0.04363 155 2S 0.05350 0.02400 0.00009 0.00670 0.03916 156 20 H 1S -0.00011 -0.00323 0.00000 -0.00290 -0.00031 157 2S -0.00152 -0.01203 0.00004 -0.00790 -0.00144 158 21 H 1S 0.00000 0.00005 0.00046 -0.00006 -0.00019 159 2S 0.00023 -0.00018 0.00315 -0.00017 -0.00128 160 22 O 1S 0.00000 -0.00009 0.00003 -0.00010 -0.00001 161 2S -0.00001 0.00146 -0.00034 0.00109 0.00012 162 2PX 0.00000 -0.00038 0.00013 -0.00128 0.00027 163 2PY -0.00001 -0.00317 0.00077 -0.00423 0.00020 164 2PZ 0.00000 -0.00009 0.00014 -0.00041 0.00007 165 3S -0.00045 0.00872 -0.00298 0.01037 -0.00055 166 3PX -0.00009 -0.00187 0.00019 -0.00378 0.00075 167 3PY -0.00031 -0.01433 0.00220 -0.01189 0.00056 168 3PZ -0.00009 -0.00047 0.00053 -0.00151 0.00032 169 4XX 0.00000 0.00002 0.00003 -0.00026 0.00005 170 4YY 0.00000 -0.00042 0.00008 -0.00055 0.00004 171 4ZZ 0.00000 -0.00005 0.00001 -0.00015 -0.00001 172 4XY 0.00000 -0.00001 0.00002 0.00007 0.00003 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00001 0.00002 0.00004 0.00001 175 23 O 1S -0.00013 0.00147 0.00015 -0.00014 0.00029 176 2S 0.00248 -0.02194 -0.00333 0.00169 -0.00346 177 2PX 0.01074 0.00932 0.00267 0.00105 0.00505 178 2PY 0.00093 0.00235 0.00038 0.00443 0.00033 179 2PZ -0.00026 -0.00024 0.01052 0.00037 0.00097 180 3S 0.00462 -0.07267 -0.01066 0.00050 -0.00774 181 3PX 0.01186 0.01574 0.00079 0.00149 0.00683 182 3PY 0.00188 0.00620 0.00118 0.00980 0.00074 183 3PZ -0.00449 -0.00248 0.01738 0.00067 0.00199 184 4XX 0.00121 0.00259 -0.00030 0.00040 0.00069 185 4YY 0.00009 0.00056 0.00049 -0.00013 0.00019 186 4ZZ -0.00005 0.00020 0.00031 0.00018 -0.00030 187 4XY 0.00047 0.00029 0.00004 0.00044 0.00008 188 4XZ 0.00013 0.00018 0.00005 0.00002 0.00028 189 4YZ -0.00001 0.00002 0.00014 0.00007 0.00002 131 132 133 134 135 131 4XX 0.00336 132 4YY -0.00031 0.00183 133 4ZZ -0.00046 -0.00012 0.00221 134 4XY 0.00000 0.00000 0.00000 0.00129 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00187 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 138 2S -0.00031 0.00294 -0.00027 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00074 0.00000 140 2PY -0.00104 0.00392 -0.00070 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00121 0.00448 -0.00157 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00037 0.00000 144 3PY -0.00223 0.00300 -0.00148 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 -0.00003 0.00000 0.00000 0.00000 147 4YY -0.00003 0.00002 -0.00003 0.00000 0.00000 148 4ZZ 0.00000 -0.00003 0.00002 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00005 0.00000 0.00001 0.00000 0.00002 154 19 H 1S -0.00151 -0.00092 0.00637 0.00001 0.00001 155 2S -0.00414 -0.00151 0.00674 0.00000 0.00001 156 20 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S 0.00025 -0.00025 0.00008 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00010 0.00001 -0.00013 -0.00001 -0.00008 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00007 0.00008 0.00005 -0.00005 -0.00001 166 3PX 0.00000 0.00002 0.00003 0.00010 0.00000 167 3PY -0.00011 0.00013 0.00004 0.00011 -0.00001 168 3PZ 0.00002 0.00001 -0.00001 0.00001 0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00009 0.00000 0.00001 -0.00003 -0.00005 176 2S 0.00220 -0.00010 -0.00020 0.00070 0.00100 177 2PX 0.00078 -0.00049 0.00021 0.00088 0.00342 178 2PY 0.00101 0.00014 0.00000 0.00058 0.00034 179 2PZ 0.00336 -0.00012 0.00008 0.00031 -0.00006 180 3S 0.00413 0.00024 -0.00130 0.00098 0.00102 181 3PX 0.00027 -0.00193 0.00141 0.00032 0.00170 182 3PY 0.00164 -0.00035 -0.00006 0.00123 0.00027 183 3PZ 0.00501 -0.00052 -0.00108 0.00014 0.00093 184 4XX -0.00002 -0.00006 0.00002 0.00004 0.00007 185 4YY 0.00010 -0.00003 0.00000 0.00003 0.00001 186 4ZZ -0.00011 0.00000 0.00002 0.00000 0.00000 187 4XY 0.00003 0.00001 -0.00002 -0.00002 0.00013 188 4XZ 0.00008 -0.00002 0.00000 0.00003 0.00000 189 4YZ 0.00009 0.00000 0.00000 -0.00002 0.00000 136 137 138 139 140 136 4YZ 0.00104 137 17 C 1S 0.00000 2.05238 138 2S 0.00000 -0.01288 0.32845 139 2PX 0.00000 0.00000 0.00000 0.33721 140 2PY 0.00000 0.00000 0.00000 0.00000 0.40986 141 2PZ 0.00112 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.03565 0.23200 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.05926 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.09448 145 3PZ 0.00054 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00108 -0.00526 0.00000 0.00000 147 4YY 0.00000 -0.00115 -0.00445 0.00000 0.00000 148 4ZZ 0.00000 -0.00131 -0.00082 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00013 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00014 0.00056 0.00001 154 19 H 1S 0.00214 0.00000 -0.00012 0.00000 -0.00035 155 2S 0.00042 0.00014 -0.00213 0.00001 -0.00507 156 20 H 1S 0.00006 -0.00188 0.03136 -0.00004 0.01479 157 2S 0.00028 -0.00117 0.01371 -0.00013 0.00934 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00003 0.00003 0.00003 160 22 O 1S 0.00000 0.00000 -0.00004 -0.00050 -0.00003 161 2S 0.00000 -0.00001 0.00071 0.00951 0.00083 162 2PX 0.00000 -0.00022 0.01197 0.03578 0.00495 163 2PY 0.00000 -0.00002 0.00128 0.00482 -0.00024 164 2PZ 0.00000 -0.00004 0.00225 0.00952 0.00073 165 3S 0.00000 0.00084 -0.00725 0.01394 -0.00199 166 3PX 0.00003 -0.00232 0.02360 0.03345 0.00692 167 3PY 0.00002 -0.00045 0.00404 0.00872 -0.00310 168 3PZ -0.00002 -0.00034 0.00391 0.00962 0.00100 169 4XX 0.00000 -0.00015 0.00219 0.00034 0.00087 170 4YY 0.00000 0.00000 -0.00001 0.00048 0.00000 171 4ZZ 0.00000 0.00000 -0.00019 -0.00036 0.00016 172 4XY 0.00000 -0.00006 0.00068 0.00142 0.00043 173 4XZ 0.00000 -0.00007 0.00073 0.00072 0.00012 174 4YZ 0.00000 -0.00001 0.00011 0.00036 0.00013 175 23 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 176 2S 0.00015 0.00000 -0.00001 -0.00003 -0.00003 177 2PX 0.00032 0.00000 -0.00002 0.00002 -0.00012 178 2PY 0.00013 0.00000 -0.00008 -0.00007 -0.00024 179 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 180 3S 0.00025 -0.00001 -0.00031 -0.00072 0.00113 181 3PX 0.00018 0.00002 -0.00058 0.00017 -0.00194 182 3PY 0.00026 0.00008 -0.00244 -0.00113 -0.00399 183 3PZ 0.00004 0.00000 -0.00008 0.00008 -0.00067 184 4XX 0.00002 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00001 0.00000 -0.00001 -0.00001 -0.00005 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 187 4XY -0.00001 0.00000 0.00001 0.00001 0.00009 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 141 142 143 144 145 141 2PZ 0.41110 142 3S 0.00000 0.33641 143 3PX 0.00000 0.00000 0.05442 144 3PY 0.00000 0.00000 0.00000 0.08234 145 3PZ 0.08799 0.00000 0.00000 0.00000 0.06707 146 4XX 0.00000 -0.00727 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00229 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00188 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00013 0.00007 -0.00002 0.00009 153 2S 0.00006 0.00115 -0.00005 0.00013 0.00058 154 19 H 1S -0.00011 -0.00323 0.00000 -0.00290 -0.00031 155 2S -0.00152 -0.01203 0.00004 -0.00790 -0.00144 156 20 H 1S 0.08603 0.04160 0.00016 0.00688 0.04363 157 2S 0.05350 0.02400 0.00009 0.00670 0.03916 158 21 H 1S 0.00000 0.00005 0.00046 -0.00006 -0.00019 159 2S 0.00023 -0.00018 0.00315 -0.00017 -0.00128 160 22 O 1S -0.00013 0.00147 0.00015 -0.00014 0.00029 161 2S 0.00248 -0.02194 -0.00333 0.00169 -0.00346 162 2PX 0.01074 0.00932 0.00267 0.00105 0.00505 163 2PY 0.00093 0.00235 0.00038 0.00443 0.00033 164 2PZ -0.00026 -0.00024 0.01052 0.00037 0.00097 165 3S 0.00462 -0.07267 -0.01066 0.00050 -0.00774 166 3PX 0.01186 0.01574 0.00079 0.00149 0.00683 167 3PY 0.00188 0.00620 0.00118 0.00980 0.00074 168 3PZ -0.00449 -0.00248 0.01738 0.00067 0.00199 169 4XX 0.00121 0.00259 -0.00030 0.00040 0.00069 170 4YY 0.00009 0.00056 0.00049 -0.00013 0.00019 171 4ZZ -0.00005 0.00020 0.00031 0.00018 -0.00030 172 4XY 0.00047 0.00029 0.00004 0.00044 0.00008 173 4XZ 0.00013 0.00018 0.00005 0.00002 0.00028 174 4YZ -0.00001 0.00002 0.00014 0.00007 0.00002 175 23 O 1S 0.00000 -0.00009 0.00003 -0.00010 -0.00001 176 2S -0.00001 0.00146 -0.00034 0.00109 0.00012 177 2PX 0.00000 -0.00038 0.00013 -0.00128 0.00027 178 2PY -0.00001 -0.00317 0.00077 -0.00423 0.00020 179 2PZ 0.00000 -0.00009 0.00014 -0.00041 0.00007 180 3S -0.00045 0.00872 -0.00298 0.01037 -0.00055 181 3PX -0.00009 -0.00187 0.00019 -0.00378 0.00075 182 3PY -0.00031 -0.01433 0.00220 -0.01189 0.00056 183 3PZ -0.00009 -0.00047 0.00053 -0.00151 0.00032 184 4XX 0.00000 0.00002 0.00003 -0.00026 0.00005 185 4YY 0.00000 -0.00042 0.00008 -0.00055 0.00004 186 4ZZ 0.00000 -0.00005 0.00001 -0.00015 -0.00001 187 4XY 0.00000 -0.00001 0.00002 0.00007 0.00003 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00001 0.00002 0.00004 0.00001 146 147 148 149 150 146 4XX 0.00336 147 4YY -0.00031 0.00183 148 4ZZ -0.00046 -0.00012 0.00221 149 4XY 0.00000 0.00000 0.00000 0.00129 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00187 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00005 0.00000 0.00001 0.00000 0.00002 154 19 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 155 2S 0.00025 -0.00025 0.00008 0.00000 0.00000 156 20 H 1S -0.00151 -0.00092 0.00637 0.00001 0.00001 157 2S -0.00414 -0.00151 0.00674 0.00000 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00010 0.00001 -0.00013 -0.00001 -0.00008 160 22 O 1S -0.00009 0.00000 0.00001 -0.00003 -0.00005 161 2S 0.00220 -0.00010 -0.00020 0.00070 0.00100 162 2PX 0.00078 -0.00049 0.00021 0.00088 0.00342 163 2PY 0.00101 0.00014 0.00000 0.00058 0.00034 164 2PZ 0.00336 -0.00012 0.00008 0.00031 -0.00006 165 3S 0.00413 0.00024 -0.00130 0.00098 0.00102 166 3PX 0.00027 -0.00193 0.00141 0.00032 0.00170 167 3PY 0.00164 -0.00035 -0.00006 0.00123 0.00027 168 3PZ 0.00501 -0.00052 -0.00108 0.00014 0.00093 169 4XX -0.00002 -0.00006 0.00002 0.00004 0.00007 170 4YY 0.00010 -0.00003 0.00000 0.00003 0.00001 171 4ZZ -0.00011 0.00000 0.00002 0.00000 0.00000 172 4XY 0.00003 0.00001 -0.00002 -0.00002 0.00013 173 4XZ 0.00008 -0.00002 0.00000 0.00003 0.00000 174 4YZ 0.00009 0.00000 0.00000 -0.00002 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 0.00001 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00007 0.00008 0.00005 -0.00005 -0.00001 181 3PX 0.00000 0.00002 0.00003 0.00010 0.00000 182 3PY -0.00011 0.00013 0.00004 0.00011 -0.00001 183 3PZ 0.00002 0.00001 -0.00001 0.00001 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 0.00001 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 151 152 153 154 155 151 4YZ 0.00104 152 18 H 1S 0.00000 0.22416 153 2S 0.00000 0.11539 0.16295 154 19 H 1S 0.00006 0.00000 0.00000 0.22184 155 2S 0.00028 0.00001 0.00024 0.11517 0.16283 156 20 H 1S 0.00214 0.00000 0.00000 -0.00002 -0.00109 157 2S 0.00042 0.00001 0.00024 -0.00109 -0.00382 158 21 H 1S 0.00000 -0.00074 -0.01175 0.00000 -0.00001 159 2S 0.00000 -0.01328 -0.04771 -0.00001 -0.00058 160 22 O 1S -0.00001 0.00000 0.00008 0.00000 0.00000 161 2S 0.00015 -0.00007 -0.00145 0.00000 0.00004 162 2PX 0.00032 -0.00022 -0.00475 0.00000 0.00008 163 2PY 0.00013 -0.00004 -0.00110 0.00000 0.00015 164 2PZ 0.00000 0.00002 0.00071 0.00000 -0.00002 165 3S 0.00025 -0.00192 -0.00377 0.00002 0.00061 166 3PX 0.00018 -0.00463 -0.01775 0.00002 0.00058 167 3PY 0.00026 -0.00032 -0.00269 0.00004 0.00133 168 3PZ 0.00004 0.00062 0.00320 0.00000 -0.00013 169 4XX 0.00002 0.00012 0.00088 0.00000 0.00001 170 4YY 0.00001 0.00000 -0.00030 0.00000 0.00002 171 4ZZ 0.00000 -0.00001 -0.00025 0.00000 -0.00002 172 4XY -0.00001 0.00004 -0.00003 0.00000 0.00000 173 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 174 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00001 175 23 O 1S 0.00000 0.00000 0.00008 0.00000 0.00014 176 2S 0.00000 -0.00007 -0.00145 -0.00007 -0.00204 177 2PX 0.00000 -0.00022 -0.00475 0.00000 0.00031 178 2PY 0.00000 -0.00004 -0.00110 0.00000 -0.00001 179 2PZ 0.00000 0.00002 0.00071 -0.00026 -0.00569 180 3S 0.00000 -0.00192 -0.00377 -0.00277 -0.01117 181 3PX 0.00003 -0.00463 -0.01775 0.00091 0.00433 182 3PY 0.00002 -0.00032 -0.00269 -0.00001 0.00001 183 3PZ -0.00002 0.00062 0.00320 -0.00536 -0.02174 184 4XX 0.00000 0.00012 0.00088 0.00002 -0.00002 185 4YY 0.00000 0.00000 -0.00030 0.00000 0.00002 186 4ZZ 0.00000 -0.00001 -0.00025 0.00009 0.00063 187 4XY 0.00000 0.00004 -0.00003 0.00000 0.00000 188 4XZ 0.00000 0.00000 -0.00001 0.00009 0.00011 189 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 156 157 158 159 160 156 20 H 1S 0.22184 157 2S 0.11517 0.16283 158 21 H 1S 0.00000 -0.00001 0.22505 159 2S -0.00001 -0.00058 0.12849 0.21975 160 22 O 1S 0.00000 0.00014 0.00000 0.00003 2.07574 161 2S -0.00007 -0.00204 -0.00004 -0.00041 -0.04131 162 2PX 0.00000 0.00031 0.00002 0.00082 0.00000 163 2PY 0.00000 -0.00001 -0.00003 -0.00088 0.00000 164 2PZ -0.00026 -0.00569 -0.00027 -0.00828 0.00000 165 3S -0.00277 -0.01117 -0.00178 -0.00424 -0.04182 166 3PX 0.00091 0.00433 0.00055 0.00398 0.00000 167 3PY -0.00001 0.00001 -0.00058 -0.00298 0.00000 168 3PZ -0.00536 -0.02174 -0.00661 -0.03300 0.00000 169 4XX 0.00002 -0.00002 -0.00001 -0.00028 -0.00054 170 4YY 0.00000 0.00002 0.00000 -0.00010 -0.00042 171 4ZZ 0.00009 0.00063 0.00008 0.00065 -0.00042 172 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 173 4XZ 0.00009 0.00011 0.00002 0.00007 0.00000 174 4YZ 0.00000 0.00001 0.00002 -0.00019 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00003 0.00000 176 2S 0.00000 0.00004 -0.00004 -0.00041 0.00000 177 2PX 0.00000 0.00008 0.00002 0.00082 0.00000 178 2PY 0.00000 0.00015 -0.00003 -0.00088 0.00000 179 2PZ 0.00000 -0.00002 -0.00027 -0.00828 0.00000 180 3S 0.00002 0.00061 -0.00178 -0.00424 -0.00002 181 3PX 0.00002 0.00058 0.00055 0.00398 0.00000 182 3PY 0.00004 0.00133 -0.00058 -0.00298 0.00003 183 3PZ 0.00000 -0.00013 -0.00661 -0.03300 0.00000 184 4XX 0.00000 0.00001 -0.00001 -0.00028 0.00000 185 4YY 0.00000 0.00002 0.00000 -0.00010 0.00000 186 4ZZ 0.00000 -0.00002 0.00008 0.00065 0.00000 187 4XY 0.00000 0.00000 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 161 162 163 164 165 161 2S 0.49703 162 2PX 0.00000 0.60698 163 2PY 0.00000 0.00000 0.66107 164 2PZ 0.00000 0.00000 0.00000 0.76271 165 3S 0.45745 0.00000 0.00000 0.00000 0.78378 166 3PX 0.00000 0.18549 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21354 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.25787 0.00000 169 4XX -0.00059 0.00000 0.00000 0.00000 -0.00171 170 4YY -0.00479 0.00000 0.00000 0.00000 -0.01358 171 4ZZ -0.00476 0.00000 0.00000 0.00000 -0.00710 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00041 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00010 0.00000 -0.00125 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00041 0.00000 -0.00125 0.00000 0.00717 181 3PX 0.00000 -0.00014 0.00000 0.00000 0.00000 182 3PY -0.00073 0.00000 -0.00639 0.00000 -0.00601 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00032 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.23649 167 3PY 0.00000 0.27751 168 3PZ 0.00000 0.00000 0.35383 169 4XX 0.00000 0.00000 0.00000 0.00107 170 4YY 0.00000 0.00000 0.00000 -0.00009 0.00280 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00073 0.00000 0.00000 0.00000 177 2PX -0.00014 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00601 0.00000 -0.00003 -0.00032 181 3PX -0.00120 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02572 0.00000 -0.00009 0.00006 183 3PZ 0.00000 0.00000 0.00027 0.00000 0.00000 184 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 187 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00072 172 4XY 0.00000 0.00151 173 4XZ 0.00000 0.00000 0.00049 174 4YZ 0.00000 0.00000 0.00000 0.00134 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07574 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04131 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04182 181 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 182 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00042 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49703 177 2PX 0.00000 0.60698 178 2PY 0.00000 0.00000 0.66107 179 2PZ 0.00000 0.00000 0.00000 0.76271 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 0.25787 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 0.27751 183 3PZ 0.00000 0.00000 0.35383 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 0.00049 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 0.23823 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 H 1S 0.53498 17 2S 0.33522 18 3 C 1S 1.99207 19 2S 0.70481 20 2PX 0.68837 21 2PY 0.76738 22 2PZ 0.60141 23 3S 0.52879 24 3PX 0.24978 25 3PY 0.19742 26 3PZ 0.37926 27 4XX 0.00056 28 4YY 0.00282 29 4ZZ -0.01856 30 4XY 0.01249 31 4XZ 0.00419 32 4YZ 0.00741 33 4 H 1S 0.53036 34 2S 0.33891 35 5 C 1S 1.99207 36 2S 0.70481 37 2PX 0.68837 38 2PY 0.76738 39 2PZ 0.60141 40 3S 0.52879 41 3PX 0.24978 42 3PY 0.19742 43 3PZ 0.37926 44 4XX 0.00056 45 4YY 0.00282 46 4ZZ -0.01856 47 4XY 0.01249 48 4XZ 0.00419 49 4YZ 0.00741 50 6 H 1S 0.53036 51 2S 0.33891 52 7 C 1S 1.99295 53 2S 0.68124 54 2PX 0.68961 55 2PY 0.72281 56 2PZ 0.68573 57 3S 0.59377 58 3PX 0.22731 59 3PY 0.29307 60 3PZ 0.23823 61 4XX -0.00487 62 4YY 0.01098 63 4ZZ -0.00444 64 4XY 0.00600 65 4XZ 0.01053 66 4YZ 0.00589 67 8 H 1S 0.53498 68 2S 0.33522 69 9 C 1S 1.99223 70 2S 0.68035 71 2PX 0.72683 72 2PY 0.68418 73 2PZ 0.68604 74 3S 0.59557 75 3PX 0.33935 76 3PY 0.27163 77 3PZ 0.27918 78 4XX 0.00595 79 4YY -0.00232 80 4ZZ -0.00199 81 4XY 0.00707 82 4XZ 0.00963 83 4YZ 0.00715 84 10 H 1S 0.53167 85 2S 0.32674 86 11 H 1S 0.53027 87 2S 0.31902 88 12 C 1S 1.99223 89 2S 0.68035 90 2PX 0.72683 91 2PY 0.68418 92 2PZ 0.68604 93 3S 0.59557 94 3PX 0.33935 95 3PY 0.27163 96 3PZ 0.27918 97 4XX 0.00595 98 4YY -0.00232 99 4ZZ -0.00199 100 4XY 0.00707 101 4XZ 0.00963 102 4YZ 0.00715 103 13 H 1S 0.53167 104 2S 0.32674 105 14 H 1S 0.53027 106 2S 0.31902 107 15 C 1S 1.99196 108 2S 0.70804 109 2PX 0.72340 110 2PY 0.54087 111 2PZ 0.72453 112 3S 0.44539 113 3PX 0.23824 114 3PY 0.10383 115 3PZ 0.23920 116 4XX 0.01351 117 4YY 0.00486 118 4ZZ 0.01365 119 4XY 0.01898 120 4XZ 0.00675 121 4YZ 0.02047 122 16 C 1S 1.99264 123 2S 0.69815 124 2PX 0.60438 125 2PY 0.70706 126 2PZ 0.71233 127 3S 0.48228 128 3PX 0.13475 129 3PY 0.23681 130 3PZ 0.25907 131 4XX 0.00560 132 4YY -0.00070 133 4ZZ 0.00763 134 4XY 0.01050 135 4XZ 0.01486 136 4YZ 0.00797 137 17 C 1S 1.99264 138 2S 0.69815 139 2PX 0.60438 140 2PY 0.70706 141 2PZ 0.71233 142 3S 0.48228 143 3PX 0.13475 144 3PY 0.23681 145 3PZ 0.25907 146 4XX 0.00560 147 4YY -0.00070 148 4ZZ 0.00763 149 4XY 0.01050 150 4XZ 0.01486 151 4YZ 0.00797 152 18 H 1S 0.54159 153 2S 0.31470 154 19 H 1S 0.53953 155 2S 0.31925 156 20 H 1S 0.53953 157 2S 0.31925 158 21 H 1S 0.54351 159 2S 0.33701 160 22 O 1S 1.99233 161 2S 0.89295 162 2PX 0.89246 163 2PY 0.95956 164 2PZ 1.06569 165 3S 1.01998 166 3PX 0.48929 167 3PY 0.56353 168 3PZ 0.62282 169 4XX 0.00515 170 4YY -0.00267 171 4ZZ -0.00986 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89295 177 2PX 0.89246 178 2PY 0.95956 179 2PZ 1.06569 180 3S 1.01998 181 3PX 0.48929 182 3PY 0.56353 183 3PZ 0.62282 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 5.070548 0.370090 0.345816 -0.041981 -0.051475 0.005506 2 H 0.370090 0.610101 -0.035311 -0.005881 0.006776 -0.000131 3 C 0.345816 -0.035311 4.978397 0.366283 0.654522 -0.047069 4 H -0.041981 -0.005881 0.366283 0.592960 -0.047069 -0.006582 5 C -0.051475 0.006776 0.654522 -0.047069 4.978397 0.366283 6 H 0.005506 -0.000131 -0.047069 -0.006582 0.366283 0.592960 7 C 0.009582 -0.000011 -0.051475 0.005506 0.345816 -0.041981 8 H -0.000011 0.000000 0.006776 -0.000131 -0.035311 -0.005881 9 C 0.345633 -0.040577 -0.025714 0.003483 -0.033367 -0.000176 10 H -0.030500 -0.002393 -0.004798 0.000493 0.002125 -0.000003 11 H -0.033509 -0.001200 0.005132 -0.000181 0.000880 0.000019 12 C -0.039856 0.005162 -0.033367 -0.000176 -0.025714 0.003483 13 H 0.001613 -0.000145 0.002125 -0.000003 -0.004798 0.000493 14 H 0.001503 -0.000134 0.000880 0.000019 0.005132 -0.000181 15 C 0.001076 -0.000360 -0.000127 0.000001 -0.000127 0.000001 16 C 0.347116 -0.036973 -0.033693 0.002220 -0.017402 0.000008 17 C -0.048201 0.005517 -0.017402 0.000008 -0.033693 0.002220 18 H -0.000426 -0.000002 0.000015 0.000000 0.000015 0.000000 19 H -0.063394 -0.004994 0.002431 0.000333 0.001584 0.000010 20 H 0.003266 -0.000168 0.001584 0.000010 0.002431 0.000333 21 H 0.002675 0.000073 -0.000110 0.000000 -0.000110 0.000000 22 O -0.001098 -0.000074 0.000846 0.000003 0.002474 -0.000051 23 O -0.045176 0.000839 0.002474 -0.000051 0.000846 0.000003 7 8 9 10 11 12 1 C 0.009582 -0.000011 0.345633 -0.030500 -0.033509 -0.039856 2 H -0.000011 0.000000 -0.040577 -0.002393 -0.001200 0.005162 3 C -0.051475 0.006776 -0.025714 -0.004798 0.005132 -0.033367 4 H 0.005506 -0.000131 0.003483 0.000493 -0.000181 -0.000176 5 C 0.345816 -0.035311 -0.033367 0.002125 0.000880 -0.025714 6 H -0.041981 -0.005881 -0.000176 -0.000003 0.000019 0.003483 7 C 5.070548 0.370090 -0.039856 0.001613 0.001503 0.345633 8 H 0.370090 0.610101 0.005162 -0.000145 -0.000134 -0.040577 9 C -0.039856 0.005162 5.086298 0.368588 0.362107 0.357692 10 H 0.001613 -0.000145 0.368588 0.591211 -0.035696 -0.030335 11 H 0.001503 -0.000134 0.362107 -0.035696 0.587262 -0.032808 12 C 0.345633 -0.040577 0.357692 -0.030335 -0.032808 5.086298 13 H -0.030500 -0.002393 -0.030335 -0.010652 0.004162 0.368588 14 H -0.033509 -0.001200 -0.032808 0.004162 -0.009996 0.362107 15 C 0.001076 -0.000360 0.000602 0.000015 -0.000480 0.000602 16 C -0.048201 0.005517 -0.025786 0.004510 -0.009894 -0.024581 17 C 0.347116 -0.036973 -0.024581 0.000201 0.002526 -0.025786 18 H -0.000426 -0.000002 0.000148 -0.000002 0.000119 0.000148 19 H 0.003266 -0.000168 0.006121 -0.000159 0.000255 0.000110 20 H -0.063394 -0.004994 0.000110 0.000008 -0.000040 0.006121 21 H 0.002675 0.000073 -0.001133 0.000022 0.000190 -0.001133 22 O -0.045176 0.000839 0.000883 -0.000019 -0.000389 -0.001634 23 O -0.001098 -0.000074 -0.001634 0.000158 0.009463 0.000883 13 14 15 16 17 18 1 C 0.001613 0.001503 0.001076 0.347116 -0.048201 -0.000426 2 H -0.000145 -0.000134 -0.000360 -0.036973 0.005517 -0.000002 3 C 0.002125 0.000880 -0.000127 -0.033693 -0.017402 0.000015 4 H -0.000003 0.000019 0.000001 0.002220 0.000008 0.000000 5 C -0.004798 0.005132 -0.000127 -0.017402 -0.033693 0.000015 6 H 0.000493 -0.000181 0.000001 0.000008 0.002220 0.000000 7 C -0.030500 -0.033509 0.001076 -0.048201 0.347116 -0.000426 8 H -0.002393 -0.001200 -0.000360 0.005517 -0.036973 -0.000002 9 C -0.030335 -0.032808 0.000602 -0.025786 -0.024581 0.000148 10 H -0.010652 0.004162 0.000015 0.004510 0.000201 -0.000002 11 H 0.004162 -0.009996 -0.000480 -0.009894 0.002526 0.000119 12 C 0.368588 0.362107 0.000602 -0.024581 -0.025786 0.000148 13 H 0.591211 -0.035696 0.000015 0.000201 0.004510 -0.000002 14 H -0.035696 0.587262 -0.000480 0.002526 -0.009894 0.000119 15 C 0.000015 -0.000480 4.641957 -0.057770 -0.057770 0.373222 16 C 0.000201 0.002526 -0.057770 4.895961 0.330847 0.002830 17 C 0.004510 -0.009894 -0.057770 0.330847 4.895961 0.002830 18 H -0.000002 0.000119 0.373222 0.002830 0.002830 0.617891 19 H 0.000008 -0.000040 0.005694 0.375348 -0.036498 0.000248 20 H -0.000159 0.000255 0.005694 -0.036498 0.375348 0.000248 21 H 0.000022 0.000190 0.352790 0.002013 0.002013 -0.073482 22 O 0.000158 0.009463 0.264208 -0.032037 0.227048 -0.033601 23 O -0.000019 -0.000389 0.264208 0.227048 -0.032037 -0.033601 19 20 21 22 23 1 C -0.063394 0.003266 0.002675 -0.001098 -0.045176 2 H -0.004994 -0.000168 0.000073 -0.000074 0.000839 3 C 0.002431 0.001584 -0.000110 0.000846 0.002474 4 H 0.000333 0.000010 0.000000 0.000003 -0.000051 5 C 0.001584 0.002431 -0.000110 0.002474 0.000846 6 H 0.000010 0.000333 0.000000 -0.000051 0.000003 7 C 0.003266 -0.063394 0.002675 -0.045176 -0.001098 8 H -0.000168 -0.004994 0.000073 0.000839 -0.000074 9 C 0.006121 0.000110 -0.001133 0.000883 -0.001634 10 H -0.000159 0.000008 0.000022 -0.000019 0.000158 11 H 0.000255 -0.000040 0.000190 -0.000389 0.009463 12 C 0.000110 0.006121 -0.001133 -0.001634 0.000883 13 H 0.000008 -0.000159 0.000022 0.000158 -0.000019 14 H -0.000040 0.000255 0.000190 0.009463 -0.000389 15 C 0.005694 0.005694 0.352790 0.264208 0.264208 16 C 0.375348 -0.036498 0.002013 -0.032037 0.227048 17 C -0.036498 0.375348 0.002013 0.227048 -0.032037 18 H 0.000248 0.000248 -0.073482 -0.033601 -0.033601 19 H 0.615010 -0.006017 -0.000608 0.002697 -0.042461 20 H -0.006017 0.615010 -0.000608 -0.042461 0.002697 21 H -0.000608 -0.000608 0.701777 -0.053404 -0.053404 22 O 0.002697 -0.042461 -0.053404 8.257476 -0.048508 23 O -0.042461 0.002697 -0.053404 -0.048508 8.257476 Mulliken charges: 1 1 C -0.148797 2 H 0.129801 3 C -0.118215 4 H 0.130735 5 C -0.118215 6 H 0.130735 7 C -0.148797 8 H 0.129801 9 C -0.280859 10 H 0.141595 11 H 0.150712 12 C -0.280859 13 H 0.141595 14 H 0.150712 15 C 0.206316 16 C 0.126689 17 C 0.126689 18 H 0.143710 19 H 0.141225 20 H 0.141225 21 H 0.119482 22 O -0.507641 23 O -0.507641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018996 3 C 0.012520 5 C 0.012520 7 C -0.018996 9 C 0.011448 12 C 0.011448 15 C 0.469508 16 C 0.267914 17 C 0.267914 22 O -0.507641 23 O -0.507641 Electronic spatial extent (au): = 1323.8378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0000 Z= 0.1070 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4597 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4212 YY= -1.7995 ZZ= 1.3783 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0231 YYY= 0.0000 ZZZ= -2.8511 XYY= 8.7966 XXY= 0.0000 XXZ= 1.5948 XZZ= -5.9707 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7005 YYYY= -446.1380 ZZZZ= -383.2117 XXXY= 0.0000 XXXZ= -18.3462 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7472 ZZZY= 0.0000 XXYY= -234.1634 XXZZ= -209.6013 YYZZ= -135.7999 XXYZ= 0.0000 YYXZ= -4.0966 ZZXY= 0.0000 N-N= 6.768648642281D+02 E-N=-2.518921949221D+03 KE= 4.960157345847D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237800 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182388 15.889138 12 O -1.082178 2.272903 13 O -0.991856 2.736009 14 O -0.862673 1.369833 15 O -0.752367 1.586290 16 O -0.749561 1.504885 17 O -0.741182 1.507958 18 O -0.641570 1.710406 19 O -0.618470 1.581061 20 O -0.592237 1.505136 21 O -0.587799 1.480910 22 O -0.527941 1.019403 23 O -0.509545 1.090733 24 O -0.497700 1.537376 25 O -0.485261 1.473044 26 O -0.448348 1.147922 27 O -0.437963 1.530527 28 O -0.433314 1.390945 29 O -0.405296 1.380802 30 O -0.405044 1.341055 31 O -0.394953 1.177181 32 O -0.386049 1.201118 33 O -0.376009 1.489381 34 O -0.351925 1.595997 35 O -0.335969 2.232317 36 O -0.323677 1.652728 37 O -0.307107 1.458557 38 O -0.299961 1.564027 39 O -0.262197 2.081978 40 O -0.261261 1.597125 41 O -0.237735 1.751477 42 V 0.012001 1.420131 43 V 0.081308 0.928631 44 V 0.101525 1.057244 45 V 0.109085 0.991363 46 V 0.130885 1.875000 47 V 0.135916 1.155912 48 V 0.140622 1.546454 49 V 0.144995 1.066035 50 V 0.154699 1.194911 51 V 0.171914 1.351363 52 V 0.173280 1.563159 53 V 0.176102 1.276554 54 V 0.202035 1.723150 55 V 0.205304 1.205818 56 V 0.210667 1.601289 57 V 0.220242 1.666717 58 V 0.223651 1.690867 59 V 0.227627 1.186319 60 V 0.239906 1.564302 61 V 0.246743 1.897561 62 V 0.255221 1.660889 63 V 0.280589 1.671455 64 V 0.317096 2.495814 65 V 0.345307 1.893879 66 V 0.398420 2.188074 67 V 0.422391 2.115045 68 V 0.487671 1.683441 69 V 0.500291 1.874964 70 V 0.516241 1.797113 71 V 0.538632 1.935792 72 V 0.552038 2.649892 73 V 0.555048 2.022789 74 V 0.564200 2.301589 75 V 0.595792 2.315342 76 V 0.595977 2.435882 77 V 0.611270 2.342562 78 V 0.622505 2.207567 79 V 0.635244 2.521469 80 V 0.640669 2.283224 81 V 0.667165 2.358610 82 V 0.675206 2.460652 83 V 0.678649 2.701693 84 V 0.710876 2.371459 85 V 0.711421 2.257600 86 V 0.768237 2.206820 87 V 0.784682 2.153931 88 V 0.807885 2.693041 89 V 0.810953 2.249226 90 V 0.825026 2.395187 91 V 0.831578 2.609372 92 V 0.845348 2.784483 93 V 0.848274 2.792931 94 V 0.852546 2.492539 95 V 0.864612 2.688588 96 V 0.867537 2.607173 97 V 0.880279 2.586381 98 V 0.898999 2.533279 99 V 0.916035 2.689559 100 V 0.920731 2.403186 101 V 0.933705 2.518167 102 V 0.940889 2.862105 103 V 0.948589 2.797676 104 V 0.963654 2.540180 105 V 1.026819 2.599988 106 V 1.032058 2.802279 107 V 1.087934 2.312707 108 V 1.106552 2.872533 109 V 1.112240 3.112482 110 V 1.160047 2.386154 111 V 1.174791 2.557199 112 V 1.198247 2.562498 113 V 1.213516 2.288462 114 V 1.256043 2.482524 115 V 1.304692 2.609019 116 V 1.330206 2.550717 117 V 1.373054 2.938949 118 V 1.392207 2.868378 119 V 1.485240 2.626408 120 V 1.488909 2.678649 121 V 1.532444 2.725634 122 V 1.583312 2.743489 123 V 1.608994 2.758680 124 V 1.626639 2.900402 125 V 1.638738 2.834856 126 V 1.671436 2.897486 127 V 1.699201 2.985528 128 V 1.712287 3.009322 129 V 1.743284 2.988659 130 V 1.766138 3.038825 131 V 1.771460 3.106066 132 V 1.781176 3.047476 133 V 1.835456 3.347798 134 V 1.837236 3.057169 135 V 1.871272 3.326264 136 V 1.905989 3.274544 137 V 1.925466 3.387356 138 V 1.932741 3.290486 139 V 1.997072 3.525011 140 V 2.011353 3.877132 141 V 2.014799 3.693328 142 V 2.021782 3.390629 143 V 2.051476 3.637625 144 V 2.056796 3.502462 145 V 2.072630 3.515846 146 V 2.096435 3.527800 147 V 2.124974 3.542153 148 V 2.129598 3.629523 149 V 2.187377 3.452642 150 V 2.210558 3.741693 151 V 2.216165 3.874034 152 V 2.244081 3.805976 153 V 2.263052 3.674940 154 V 2.310619 3.759559 155 V 2.366546 3.767899 156 V 2.373209 3.814504 157 V 2.391226 3.785344 158 V 2.412335 3.733813 159 V 2.441145 4.009334 160 V 2.463030 3.895633 161 V 2.468379 3.929061 162 V 2.488339 3.944728 163 V 2.544564 3.988161 164 V 2.572867 4.036110 165 V 2.623856 4.313205 166 V 2.669987 4.162916 167 V 2.676457 4.200248 168 V 2.695470 4.183637 169 V 2.706654 4.236215 170 V 2.726969 4.238459 171 V 2.777134 4.474576 172 V 2.821746 4.340483 173 V 2.825683 4.374270 174 V 2.868957 4.647955 175 V 2.898675 4.626143 176 V 2.926769 4.663685 177 V 2.990723 4.591566 178 V 3.155956 5.126541 179 V 4.018668 10.853957 180 V 4.174555 10.154311 181 V 4.213952 10.609872 182 V 4.268068 10.215057 183 V 4.274131 10.388646 184 V 4.414555 10.638117 185 V 4.428030 10.558970 186 V 4.560058 10.554809 187 V 4.564672 10.637063 188 V 4.712798 11.132469 189 V 5.031563 12.107938 Total kinetic energy from orbitals= 4.960157345847D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C9H12O2|DT2315|14- Dec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.7919134176,- 1.295713353,-0.0258625709|H,-0.8160914488,-2.3892859106,-0.048403304|C ,-2.01386931,-0.6697619098,-0.6655806722|H,-2.8196038628,-1.2757542073 ,-1.071630491|C,-2.0138695037,0.6697603375,-0.6655817193|H,-2.81960424 42,1.2757517542,-1.0716324768|C,-0.7919137964,1.2957131266,-0.02586459 22|H,-0.8160921307,2.3892856403,-0.0484070314|C,-0.6942821356,-0.77730 40502,1.4359284777|H,-1.5404344393,-1.168391787,2.0095654452|H,0.21535 38763,-1.1768384411,1.8960069596|C,-0.6942823504,0.7773061385,1.435927 2662|H,-1.5404347434,1.1683945319,2.0095636519|H,0.2153535733,1.176841 4978,1.8960050791|C,2.2962389615,0.0000005218,0.3066263947|C,0.4328946 037,-0.7773138052,-0.8240924837|C,0.4328944126,0.7773126839,-0.8240936 696|H,3.3644660071,0.000000508,0.0570967392|H,0.4057566364,-1.18553919 23,-1.8391092991|H,0.4057563467,1.18553649,-1.8391111209|H,2.176877281 5,0.0000013423,1.402894561|O,1.6908421669,1.1449310468,-0.2567329169|O ,1.6908425171,-1.1449309599,-0.2567312267||Version=EM64W-G09RevD.01|St ate=1-A|HF=-500.58488|RMSD=8.136e-009|RMSF=5.775e-005|Dipole=-0.549036 8,-0.0000001,0.0427263|Quadrupole=0.317091,-1.3378804,1.0207894,0.0000 014,1.6734757,0.000002|PG=C01 [X(C9H12O2)]||@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 8 minutes 31.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:02:20 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: "H:\Y3\TS\Exercise 2\Porducts\exo\exo_productIRC_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7919134176,-1.295713353,-0.0258625709 H,0,-0.8160914488,-2.3892859106,-0.048403304 C,0,-2.01386931,-0.6697619098,-0.6655806722 H,0,-2.8196038628,-1.2757542073,-1.071630491 C,0,-2.0138695037,0.6697603375,-0.6655817193 H,0,-2.8196042442,1.2757517542,-1.0716324768 C,0,-0.7919137964,1.2957131266,-0.0258645922 H,0,-0.8160921307,2.3892856403,-0.0484070314 C,0,-0.6942821356,-0.7773040502,1.4359284777 H,0,-1.5404344393,-1.168391787,2.0095654452 H,0,0.2153538763,-1.1768384411,1.8960069596 C,0,-0.6942823504,0.7773061385,1.4359272662 H,0,-1.5404347434,1.1683945319,2.0095636519 H,0,0.2153535733,1.1768414978,1.8960050791 C,0,2.2962389615,0.0000005218,0.3066263947 C,0,0.4328946037,-0.7773138052,-0.8240924837 C,0,0.4328944126,0.7773126839,-0.8240936696 H,0,3.3644660071,0.000000508,0.0570967392 H,0,0.4057566364,-1.1855391923,-1.8391092991 H,0,0.4057563467,1.18553649,-1.8391111209 H,0,2.1768772815,0.0000013423,1.402894561 O,0,1.6908421669,1.1449310468,-0.2567329169 O,0,1.6908425171,-1.1449309599,-0.2567312267 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5147 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5541 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5511 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3395 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.5147 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(7,17) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5546 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.097 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1027 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5546 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0944 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4281 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0944 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4281 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.7394 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.7443 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.9316 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 108.0651 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 106.3535 calculate D2E/DX2 analytically ! ! A6 A(9,1,16) 108.842 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.6976 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 114.4097 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 123.8866 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 123.8866 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 114.4097 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.6976 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 112.7394 calculate D2E/DX2 analytically ! ! A14 A(5,7,12) 108.0651 calculate D2E/DX2 analytically ! ! A15 A(5,7,17) 106.3535 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 110.7443 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 109.9316 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 108.842 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 108.9788 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 109.0097 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 109.4864 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9577 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9353 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 111.4024 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 109.4864 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 108.9788 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 109.0097 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.9353 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 111.4024 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.9577 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 109.362 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.067 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.067 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 110.4958 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 110.4958 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.3198 calculate D2E/DX2 analytically ! ! A37 A(1,16,17) 109.5241 calculate D2E/DX2 analytically ! ! A38 A(1,16,19) 109.4537 calculate D2E/DX2 analytically ! ! A39 A(1,16,23) 113.8949 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9022 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9169 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.1154 calculate D2E/DX2 analytically ! ! A43 A(7,17,16) 109.5241 calculate D2E/DX2 analytically ! ! A44 A(7,17,20) 109.4537 calculate D2E/DX2 analytically ! ! A45 A(7,17,22) 113.8949 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9022 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9169 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.1154 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 109.1088 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 109.1088 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 1.3627 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.5028 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) -121.3665 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) 57.768 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,4) 121.9065 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,5) -58.959 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -57.2326 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 59.172 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -178.7331 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 66.7064 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -176.8891 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -54.7941 calculate D2E/DX2 analytically ! ! D13 D(16,1,9,10) -178.1912 calculate D2E/DX2 analytically ! ! D14 D(16,1,9,11) -61.7866 calculate D2E/DX2 analytically ! ! D15 D(16,1,9,12) 60.3083 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,17) 178.2123 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,19) 55.1885 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,23) -64.6699 calculate D2E/DX2 analytically ! ! D19 D(3,1,16,17) 55.8745 calculate D2E/DX2 analytically ! ! D20 D(3,1,16,19) -67.1494 calculate D2E/DX2 analytically ! ! D21 D(3,1,16,23) 172.9922 calculate D2E/DX2 analytically ! ! D22 D(9,1,16,17) -60.3318 calculate D2E/DX2 analytically ! ! D23 D(9,1,16,19) 176.6444 calculate D2E/DX2 analytically ! ! D24 D(9,1,16,23) 56.786 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -179.1129 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 179.1129 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 179.5028 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,12) -57.768 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,17) 58.959 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -1.3627 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,12) 121.3665 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,17) -121.9065 calculate D2E/DX2 analytically ! ! D35 D(5,7,12,9) 54.7941 calculate D2E/DX2 analytically ! ! D36 D(5,7,12,13) -66.7064 calculate D2E/DX2 analytically ! ! D37 D(5,7,12,14) 176.8891 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) 178.7331 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) 57.2326 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) -59.172 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -60.3083 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 178.1912 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 61.7866 calculate D2E/DX2 analytically ! ! D44 D(5,7,17,16) -55.8745 calculate D2E/DX2 analytically ! ! D45 D(5,7,17,20) 67.1494 calculate D2E/DX2 analytically ! ! D46 D(5,7,17,22) -172.9922 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,16) -178.2123 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,20) -55.1885 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,22) 64.6699 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,16) 60.3318 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,20) -176.6444 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,22) -56.786 calculate D2E/DX2 analytically ! ! D53 D(1,9,12,7) 0.0 calculate D2E/DX2 analytically ! ! D54 D(1,9,12,13) 120.3137 calculate D2E/DX2 analytically ! ! D55 D(1,9,12,14) -120.6505 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) -120.3137 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 119.0358 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) 120.6505 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -119.0358 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 137.6921 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -102.0638 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 19.1026 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -137.6921 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 102.0638 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -19.1026 calculate D2E/DX2 analytically ! ! D68 D(1,16,17,7) 0.0 calculate D2E/DX2 analytically ! ! D69 D(1,16,17,20) -121.5615 calculate D2E/DX2 analytically ! ! D70 D(1,16,17,22) 122.6306 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,7) 121.5615 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -115.8079 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,7) -122.6306 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 115.8079 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0 calculate D2E/DX2 analytically ! ! D77 D(1,16,23,15) -108.318 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 11.4377 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 130.5126 calculate D2E/DX2 analytically ! ! D80 D(7,17,22,15) 108.318 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -11.4377 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -130.5126 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 -0.791913 -1.295713 -0.025863 2 1 0 -0.816091 -2.389286 -0.048403 3 6 0 -2.013869 -0.669762 -0.665581 4 1 0 -2.819604 -1.275754 -1.071630 5 6 0 -2.013870 0.669760 -0.665582 6 1 0 -2.819604 1.275752 -1.071632 7 6 0 -0.791914 1.295713 -0.025865 8 1 0 -0.816092 2.389286 -0.048407 9 6 0 -0.694282 -0.777304 1.435928 10 1 0 -1.540434 -1.168392 2.009565 11 1 0 0.215354 -1.176838 1.896007 12 6 0 -0.694282 0.777306 1.435927 13 1 0 -1.540435 1.168395 2.009564 14 1 0 0.215354 1.176841 1.896005 15 6 0 2.296239 0.000001 0.306626 16 6 0 0.432895 -0.777314 -0.824092 17 6 0 0.432894 0.777313 -0.824094 18 1 0 3.364466 0.000001 0.057097 19 1 0 0.405757 -1.185539 -1.839109 20 1 0 0.405756 1.185536 -1.839111 21 1 0 2.176877 0.000001 1.402895 22 8 0 1.690842 1.144931 -0.256733 23 8 0 1.690843 -1.144931 -0.256731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094072 0.000000 3 C 1.514672 2.184569 0.000000 4 H 2.281569 2.510181 1.086881 0.000000 5 C 2.401146 3.342655 1.339522 2.144554 0.000000 6 H 3.437673 4.300414 2.144554 2.551506 1.086881 7 C 2.591426 3.685147 2.401146 3.437673 1.514672 8 H 3.685147 4.778572 3.342655 4.300414 2.184569 9 C 1.554063 2.194667 2.483791 3.324650 2.872569 10 H 2.172432 2.500098 2.762097 3.337899 3.280146 11 H 2.173086 2.512895 3.433408 4.245895 3.865372 12 C 2.538458 3.499340 2.872569 3.875551 2.483791 13 H 3.282540 4.173367 3.280146 4.135685 2.762097 14 H 3.289634 4.190688 3.865372 4.902352 3.433408 15 C 3.365428 3.939713 4.468870 5.449678 4.468870 16 C 1.551149 2.181769 2.454251 3.299767 2.847069 17 C 2.536684 3.491276 2.847069 3.854232 2.454251 18 H 4.354451 4.816314 5.467846 6.414382 5.467846 19 H 2.175871 2.479626 2.738208 3.316642 3.267093 20 H 3.298315 4.180778 3.267093 4.129156 2.738208 21 H 3.540331 4.095463 4.721179 5.719760 4.721179 22 O 3.489143 4.338065 4.145498 5.183425 3.757371 23 O 2.498022 2.806517 3.757371 4.585336 4.145498 6 7 8 9 10 6 H 0.000000 7 C 2.281569 0.000000 8 H 2.510181 1.094072 0.000000 9 C 3.875551 2.538458 3.499340 0.000000 10 H 4.135685 3.282540 4.173367 1.094524 0.000000 11 H 4.902352 3.289634 4.190688 1.094869 1.759477 12 C 3.324650 1.554063 2.194667 1.554610 2.197902 13 H 3.337899 2.172432 2.500098 2.197902 2.336786 14 H 4.245895 2.173086 2.512895 2.204040 2.931861 15 C 5.449678 3.365428 3.939713 3.289794 4.357201 16 C 3.854232 2.536684 3.491276 2.525514 3.475138 17 C 3.299767 1.551149 2.181769 2.965647 3.963511 18 H 6.414382 4.354451 4.816314 4.356468 5.406970 19 H 4.129156 3.298315 4.180778 3.478881 4.312801 20 H 3.316642 2.175871 2.479626 3.973501 4.913344 21 H 5.719760 3.540331 4.095464 2.974702 3.943552 22 O 4.585336 2.498022 2.806517 3.499844 4.574792 23 O 5.183425 3.489143 4.338065 2.947722 3.946872 11 12 13 14 15 11 H 0.000000 12 C 2.204040 0.000000 13 H 2.931861 1.094524 0.000000 14 H 2.353680 1.094869 1.759477 0.000000 15 C 2.870743 3.289794 4.357202 2.870743 0.000000 16 C 2.757877 2.965647 3.963511 3.356334 2.314043 17 C 3.356334 2.525514 3.475138 2.757877 2.314043 18 H 3.831899 4.356468 5.406970 3.831899 1.096984 19 H 3.739976 3.973501 4.913344 4.423593 3.095741 20 H 4.423593 3.478881 4.312801 3.739976 3.095741 21 H 2.340018 2.974702 3.943552 2.340018 1.102747 22 O 3.493132 2.947722 3.946872 2.610051 1.412354 23 O 2.610051 3.499844 4.574792 3.493132 1.412354 16 17 18 19 20 16 C 0.000000 17 C 1.554626 0.000000 18 H 3.158294 3.158294 0.000000 19 H 1.094369 2.209928 3.708782 0.000000 20 H 2.209928 1.094369 3.708782 2.371076 0.000000 21 H 2.933456 2.933456 1.794865 3.879815 3.879815 22 O 2.366295 1.428102 2.051919 3.096200 2.038876 23 O 1.428102 2.366295 2.051919 2.038876 3.096199 21 22 23 21 H 0.000000 22 O 2.073996 0.000000 23 O 2.073996 2.289862 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 1.295713 -0.028383 2 1 0 0.821595 2.389286 -0.050953 3 6 0 2.018645 0.669761 -0.669541 4 1 0 2.823900 1.275753 -1.076540 5 6 0 2.018645 -0.669761 -0.669541 6 1 0 2.823900 -1.275753 -1.076540 7 6 0 0.797444 -1.295713 -0.028383 8 1 0 0.821595 -2.389286 -0.050954 9 6 0 0.701535 0.777305 1.433522 10 1 0 1.548363 1.168393 2.006161 11 1 0 -0.207558 1.176840 1.894672 12 6 0 0.701535 -0.777305 1.433522 13 1 0 1.548363 -1.168393 2.006161 14 1 0 -0.207558 -1.176840 1.894672 15 6 0 -2.290315 0.000000 0.307746 16 6 0 -0.428304 0.777313 -0.825169 17 6 0 -0.428304 -0.777313 -0.825169 18 1 0 -3.358835 0.000000 0.059475 19 1 0 -0.402362 1.185538 -1.840217 20 1 0 -0.402362 -1.185538 -1.840217 21 1 0 -2.169661 0.000000 1.403872 22 8 0 -1.685583 -1.144931 -0.256326 23 8 0 -1.685583 1.144931 -0.256326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115124 1.1809838 1.0821707 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.506950149112 2.448543181865 -0.053636775550 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 1.506950149112 2.448543181865 -0.053636775550 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 1.506950149112 2.448543181865 -0.053636775550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.506950149112 2.448543181865 -0.053636775550 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.552590033187 4.515095785426 -0.096287909497 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.552590033187 4.515095785426 -0.096287909497 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.814685723358 1.265665211711 -1.265248394887 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 3.814685723358 1.265665211711 -1.265248394887 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 3.814685723358 1.265665211711 -1.265248394887 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.814685723358 1.265665211711 -1.265248394887 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 5.336398172167 2.410823942761 -2.034366029189 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 5.336398172167 2.410823942761 -2.034366029189 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 3.814685772348 -1.265664984696 -1.265248528742 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 3.814685772348 -1.265664984696 -1.265248528742 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 3.814685772348 -1.265664984696 -1.265248528742 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 3.814685772348 -1.265664984696 -1.265248528742 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 5.336398288988 -2.410823551014 -2.034366267830 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 5.336398288988 -2.410823551014 -2.034366267830 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 1.506950251530 -2.448543157969 -0.053637026193 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 1.506950251530 -2.448543157969 -0.053637026193 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 1.506950251530 -2.448543157969 -0.053637026193 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 1.506950251530 -2.448543157969 -0.053637026193 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.552590190853 -4.515095752106 -0.096288371854 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 1.552590190853 -4.515095752106 -0.096288371854 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.325709193117 1.468893611362 2.708964191468 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.325709193117 1.468893611362 2.708964191468 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.325709193117 1.468893611362 2.708964191468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.325709193117 1.468893611362 2.708964191468 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 2.925981790353 2.207942917738 3.791095279097 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 2.925981790353 2.207942917738 3.791095279097 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -0.392227863238 2.223905039590 3.580411135938 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 -0.392227863238 2.223905039590 3.580411135938 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.325709231103 -1.468893888773 2.708964043216 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 C12 Shell 34 SP 3 bf 89 - 92 1.325709231103 -1.468893888773 2.708964043216 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 C12 Shell 35 SP 1 bf 93 - 96 1.325709231103 -1.468893888773 2.708964043216 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.325709231103 -1.468893888773 2.708964043216 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.925981812070 -2.207943256032 3.791095108736 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.925981812070 -2.207943256032 3.791095108736 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.392227847974 -2.223905449247 3.580410823977 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.392227847974 -2.223905449247 3.580410823977 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.328067899992 0.000000000000 0.581555005281 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 -4.328067899992 0.000000000000 0.581555005281 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 -4.328067899992 0.000000000000 0.581555005281 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.328067899992 0.000000000000 0.581555005281 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.809377756661 1.468909199458 -1.559343280916 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.809377756661 1.468909199458 -1.559343280916 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.809377756661 1.468909199458 -1.559343280916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.809377756661 1.468909199458 -1.559343280916 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.809377763476 -1.468909103917 -1.559343380781 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -0.809377763476 -1.468909103917 -1.559343380781 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -0.809377763476 -1.468909103917 -1.559343380781 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.809377763476 -1.468909103917 -1.559343380781 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.347278767071 -0.000000064540 0.112391573487 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.347278767071 -0.000000064540 0.112391573487 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.760354822587 2.240341977156 -3.477506749409 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.760354822587 2.240341977156 -3.477506749409 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.760354836144 -2.240341702739 -3.477506926260 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.760354836144 -2.240341702739 -3.477506926260 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.100065770823 -0.000000068322 2.652934349495 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.100065770823 -0.000000068322 2.652934349495 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.185289426358 -2.163606052126 -0.484385715996 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.185289426358 -2.163606052126 -0.484385715996 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.185289426358 -2.163606052126 -0.484385715996 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.185289426358 -2.163606052126 -0.484385715996 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.185289546443 2.163606022728 -0.484385675764 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 -3.185289546443 2.163606022728 -0.484385675764 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 -3.185289546443 2.163606022728 -0.484385675764 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.185289546443 2.163606022728 -0.484385675764 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 676.8648642281 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: "H:\Y3\TS\Exercise 2\Porducts\exo\exo_productIRC_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=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) = -500.584879979 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. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-13 5.64D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 400 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 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -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 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82175 2.82568 2.86896 2.89867 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15596 4.01867 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56006 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 -0.00023 0.00056 3 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 4 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 5 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 6 3S 0.00048 0.00012 -0.00126 0.00329 -0.00682 7 3PX 0.00015 0.00026 0.00031 -0.00184 0.00257 8 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 9 3PZ 0.00003 -0.00026 -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 0.00023 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 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 17 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 18 3 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 19 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 20 2PX -0.00003 -0.00002 0.00002 0.00007 -0.00009 21 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 22 2PZ 0.00001 0.00000 0.00002 -0.00002 0.00011 23 3S -0.00101 -0.00046 0.00015 0.00059 0.00006 24 3PX 0.00059 0.00025 -0.00033 -0.00023 0.00018 25 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 26 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 27 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 28 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 29 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 30 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 31 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 32 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 33 4 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 34 2S -0.00017 -0.00004 0.00018 0.00000 0.00004 35 5 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 36 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 37 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 38 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 39 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 40 3S 0.00101 -0.00046 0.00015 0.00059 -0.00006 41 3PX -0.00059 0.00025 -0.00033 -0.00023 -0.00018 42 3PY 0.00029 0.00006 0.00029 -0.00011 -0.00053 43 3PZ 0.00019 -0.00004 0.00014 0.00008 0.00009 44 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 45 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 46 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 47 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 48 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 49 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 50 6 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 51 2S 0.00017 -0.00004 0.00018 0.00000 -0.00004 52 7 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 53 2S -0.00001 0.00004 0.00020 -0.00023 -0.00056 54 2PX 0.00003 -0.00005 0.00000 0.00008 -0.00023 55 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 56 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 57 3S -0.00048 0.00012 -0.00126 0.00329 0.00682 58 3PX -0.00015 0.00026 0.00031 -0.00184 -0.00257 59 3PY -0.00019 0.00002 -0.00080 0.00067 0.00225 60 3PZ -0.00003 -0.00026 -0.00064 -0.00045 -0.00021 61 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 62 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 63 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 64 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 65 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 66 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 67 8 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 68 2S -0.00004 0.00001 -0.00026 0.00016 0.00019 69 9 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 70 2S 0.00001 -0.00007 -0.00012 -0.00020 0.00046 71 2PX -0.00005 -0.00001 0.00010 0.00012 -0.00015 72 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 73 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 74 3S -0.00012 0.00038 0.00102 0.00002 -0.00081 75 3PX 0.00018 -0.00008 -0.00031 -0.00055 0.00164 76 3PY 0.00008 0.00003 0.00011 -0.00016 0.00106 77 3PZ 0.00022 -0.00005 -0.00051 -0.00019 0.00037 78 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 79 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 80 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 81 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 82 4XZ 0.00003 0.00002 -0.00002 0.00005 -0.00005 83 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 84 10 H 1S -0.00003 -0.00002 0.00000 0.00003 -0.00009 85 2S -0.00013 -0.00001 0.00017 0.00048 -0.00100 86 11 H 1S 0.00007 0.00002 -0.00009 -0.00002 0.00019 87 2S -0.00010 -0.00017 -0.00016 -0.00039 0.00046 88 12 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 89 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 90 2PX 0.00005 -0.00001 0.00010 0.00012 0.00015 91 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 92 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 93 3S 0.00012 0.00038 0.00102 0.00002 0.00081 94 3PX -0.00018 -0.00008 -0.00031 -0.00055 -0.00164 95 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 96 3PZ -0.00022 -0.00005 -0.00051 -0.00019 -0.00037 97 4XX -0.00003 -0.00002 -0.00008 -0.00006 -0.00011 98 4YY -0.00001 -0.00002 -0.00006 -0.00010 -0.00014 99 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 100 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00008 101 4XZ -0.00003 0.00002 -0.00002 0.00005 0.00005 102 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 103 13 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 104 2S 0.00013 -0.00001 0.00017 0.00048 0.00100 105 14 H 1S -0.00007 0.00002 -0.00009 -0.00002 -0.00019 106 2S 0.00009 -0.00017 -0.00016 -0.00039 -0.00046 107 15 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 108 2S 0.00000 0.00040 0.04869 -0.00066 0.00000 109 2PX 0.00000 0.00018 0.00080 -0.00003 0.00000 110 2PY 0.00043 0.00000 0.00000 0.00000 0.00016 111 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 112 3S 0.00000 -0.00298 -0.01388 0.00267 0.00000 113 3PX 0.00000 -0.00054 -0.00080 0.00169 0.00000 114 3PY -0.00121 0.00000 0.00000 0.00000 0.00002 115 3PZ 0.00000 0.00067 -0.00020 -0.00042 0.00000 116 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 117 4YY 0.00000 0.00037 -0.00871 -0.00002 0.00000 118 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 119 4XY 0.00012 0.00000 0.00000 0.00000 0.00001 120 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 122 16 C 1S 0.00001 0.00000 -0.00016 0.70222 -0.70258 123 2S 0.00011 0.00018 -0.00039 0.03511 -0.03656 124 2PX -0.00025 -0.00020 -0.00001 -0.00041 0.00030 125 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 126 2PZ 0.00011 0.00008 -0.00001 0.00042 -0.00051 127 3S -0.00168 -0.00125 0.00126 -0.01053 0.02626 128 3PX 0.00128 0.00067 -0.00074 -0.00038 0.00034 129 3PY -0.00024 -0.00038 -0.00050 -0.00064 -0.00514 130 3PZ -0.00052 -0.00015 0.00090 -0.00151 0.00480 131 4XX 0.00018 0.00012 0.00011 -0.00614 0.00587 132 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 133 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 134 4XY -0.00006 -0.00007 0.00003 -0.00006 -0.00001 135 4XZ -0.00006 -0.00005 -0.00014 -0.00009 0.00006 136 4YZ 0.00002 0.00004 -0.00001 -0.00011 -0.00003 137 17 C 1S -0.00001 0.00000 -0.00016 0.70221 0.70259 138 2S -0.00011 0.00018 -0.00039 0.03511 0.03656 139 2PX 0.00025 -0.00020 -0.00001 -0.00041 -0.00030 140 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 141 2PZ -0.00011 0.00008 -0.00001 0.00042 0.00051 142 3S 0.00168 -0.00125 0.00126 -0.01053 -0.02626 143 3PX -0.00128 0.00067 -0.00074 -0.00038 -0.00034 144 3PY -0.00024 0.00038 0.00050 0.00064 -0.00514 145 3PZ 0.00052 -0.00015 0.00090 -0.00151 -0.00480 146 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 147 4YY -0.00010 0.00001 -0.00007 -0.00643 -0.00582 148 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 149 4XY -0.00006 0.00007 -0.00003 0.00006 -0.00001 150 4XZ 0.00006 -0.00005 -0.00014 -0.00009 -0.00006 151 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 152 18 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 153 2S 0.00000 0.00012 0.00230 0.00035 0.00000 154 19 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 155 2S -0.00002 0.00009 0.00025 0.00147 -0.00095 156 20 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 157 2S 0.00002 0.00009 0.00025 0.00147 0.00095 158 21 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 159 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 160 22 O 1S -0.70166 0.70222 -0.00008 -0.00007 -0.00019 161 2S -0.01813 0.01823 -0.00003 -0.00010 -0.00066 162 2PX -0.00023 0.00023 0.00010 -0.00009 -0.00006 163 2PY -0.00060 0.00057 -0.00002 0.00001 -0.00002 164 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 165 3S -0.00949 0.00935 0.00133 0.00109 0.00555 166 3PX -0.00033 0.00020 -0.00062 0.00055 0.00151 167 3PY -0.00023 0.00038 -0.00027 -0.00042 0.00060 168 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 169 4XX 0.00586 -0.00583 -0.00018 -0.00036 -0.00054 170 4YY 0.00584 -0.00592 -0.00050 -0.00005 -0.00049 171 4ZZ 0.00583 -0.00582 0.00000 -0.00017 -0.00042 172 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 173 4XZ -0.00001 0.00004 0.00017 0.00022 0.00029 174 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 175 23 O 1S 0.70221 0.70167 -0.00008 -0.00007 0.00019 176 2S 0.01815 0.01821 -0.00003 -0.00010 0.00066 177 2PX 0.00023 0.00023 0.00010 -0.00009 0.00006 178 2PY -0.00060 -0.00057 0.00002 -0.00001 -0.00002 179 2PZ 0.00003 0.00006 -0.00006 0.00005 0.00000 180 3S 0.00950 0.00934 0.00133 0.00109 -0.00555 181 3PX 0.00033 0.00020 -0.00062 0.00055 -0.00151 182 3PY -0.00023 -0.00038 0.00027 0.00042 0.00060 183 3PZ -0.00006 -0.00009 0.00032 -0.00027 0.00005 184 4XX -0.00586 -0.00582 -0.00018 -0.00036 0.00054 185 4YY -0.00584 -0.00591 -0.00050 -0.00005 0.00049 186 4ZZ -0.00584 -0.00581 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 0.70265 0.70206 -0.01275 -0.01150 -0.00702 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 0.00224 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 H 1S -0.00012 -0.00002 -0.00006 -0.00003 -0.00015 17 2S -0.00042 0.00181 -0.00004 -0.00010 -0.00023 18 3 C 1S 0.01138 0.01267 0.70177 0.70219 0.00162 19 2S 0.00022 0.00043 0.03482 0.03587 -0.00022 20 2PX -0.00015 0.00003 -0.00027 -0.00036 0.00008 21 2PY -0.00008 0.00001 0.00014 -0.00026 0.00009 22 2PZ 0.00011 -0.00001 0.00012 0.00017 -0.00008 23 3S 0.01248 0.00279 -0.00690 -0.01865 0.00059 24 3PX -0.00641 -0.00131 0.00103 0.00329 -0.00055 25 3PY -0.00241 0.00035 -0.00031 0.00516 -0.00031 26 3PZ 0.00323 0.00066 -0.00048 -0.00161 0.00035 27 4XX -0.00016 -0.00024 -0.00664 -0.00634 -0.00014 28 4YY -0.00016 -0.00015 -0.00657 -0.00611 -0.00010 29 4ZZ -0.00018 -0.00024 -0.00669 -0.00643 -0.00006 30 4XY 0.00012 0.00016 0.00011 0.00000 -0.00006 31 4XZ -0.00003 0.00001 -0.00005 -0.00008 -0.00007 32 4YZ -0.00006 -0.00009 -0.00006 0.00000 -0.00003 33 4 H 1S 0.00011 -0.00012 -0.00039 -0.00039 0.00006 34 2S 0.00165 0.00028 0.00111 0.00013 0.00026 35 5 C 1S -0.01138 0.01267 0.70178 -0.70219 0.00162 36 2S -0.00022 0.00043 0.03482 -0.03587 -0.00022 37 2PX 0.00015 0.00003 -0.00027 0.00036 0.00008 38 2PY -0.00008 -0.00001 -0.00014 -0.00026 -0.00009 39 2PZ -0.00011 -0.00001 0.00012 -0.00017 -0.00008 40 3S -0.01248 0.00279 -0.00690 0.01865 0.00059 41 3PX 0.00641 -0.00131 0.00103 -0.00329 -0.00055 42 3PY -0.00241 -0.00035 0.00031 0.00516 0.00031 43 3PZ -0.00323 0.00066 -0.00048 0.00161 0.00035 44 4XX 0.00016 -0.00024 -0.00664 0.00634 -0.00014 45 4YY 0.00016 -0.00015 -0.00657 0.00611 -0.00010 46 4ZZ 0.00018 -0.00024 -0.00669 0.00643 -0.00006 47 4XY 0.00012 -0.00016 -0.00011 0.00000 0.00006 48 4XZ 0.00003 0.00001 -0.00005 0.00008 -0.00007 49 4YZ -0.00006 0.00009 0.00006 0.00000 0.00003 50 6 H 1S -0.00011 -0.00012 -0.00039 0.00039 0.00006 51 2S -0.00165 0.00028 0.00111 -0.00013 0.00026 52 7 C 1S -0.70261 0.70210 -0.01275 0.01150 -0.00702 53 2S -0.03817 0.03555 -0.00056 0.00047 -0.00043 54 2PX 0.00002 0.00002 -0.00007 -0.00012 0.00001 55 2PY -0.00085 0.00023 0.00000 0.00001 0.00001 56 2PZ -0.00013 -0.00002 0.00002 0.00010 -0.00005 57 3S 0.03155 -0.01489 0.00092 -0.00278 0.00224 58 3PX -0.00092 0.00042 0.00082 -0.00043 -0.00006 59 3PY 0.01053 -0.00135 -0.00005 -0.00073 -0.00022 60 3PZ 0.00025 -0.00010 -0.00039 0.00022 0.00151 61 4XX 0.00581 -0.00629 -0.00004 0.00007 -0.00009 62 4YY 0.00552 -0.00601 0.00016 0.00002 0.00001 63 4ZZ 0.00571 -0.00629 0.00002 -0.00001 -0.00019 64 4XY 0.00000 0.00002 -0.00003 0.00009 -0.00001 65 4XZ 0.00001 -0.00001 0.00007 -0.00010 0.00001 66 4YZ -0.00003 -0.00001 0.00002 -0.00004 -0.00003 67 8 H 1S 0.00012 -0.00002 -0.00006 0.00003 -0.00015 68 2S 0.00042 0.00181 -0.00004 0.00010 -0.00023 69 9 C 1S 0.00693 0.00683 -0.00187 -0.00212 0.70209 70 2S -0.00011 0.00011 -0.00041 -0.00055 0.03532 71 2PX 0.00002 0.00002 -0.00014 -0.00013 -0.00003 72 2PY -0.00007 0.00003 0.00011 -0.00004 -0.00003 73 2PZ -0.00049 -0.00006 0.00010 0.00013 -0.00019 74 3S 0.01035 0.00341 0.00071 0.00185 -0.01017 75 3PX 0.00028 0.00001 0.00064 0.00138 0.00016 76 3PY -0.00067 0.00049 -0.00023 -0.00095 -0.00097 77 3PZ -0.00408 -0.00141 -0.00070 -0.00079 0.00091 78 4XX -0.00009 -0.00019 -0.00010 -0.00008 -0.00624 79 4YY -0.00012 -0.00017 -0.00010 -0.00009 -0.00664 80 4ZZ -0.00005 -0.00026 0.00001 -0.00004 -0.00639 81 4XY -0.00003 -0.00003 0.00002 -0.00004 0.00001 82 4XZ 0.00000 0.00001 -0.00005 -0.00004 0.00001 83 4YZ 0.00013 0.00015 0.00000 0.00006 0.00009 84 10 H 1S -0.00032 -0.00010 -0.00012 -0.00025 -0.00012 85 2S -0.00018 -0.00008 -0.00007 -0.00017 0.00173 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 C 1S -0.00693 0.00683 -0.00187 0.00212 0.70208 89 2S 0.00011 0.00011 -0.00041 0.00055 0.03532 90 2PX -0.00002 0.00002 -0.00014 0.00013 -0.00003 91 2PY -0.00007 -0.00003 -0.00011 -0.00004 0.00003 92 2PZ 0.00049 -0.00006 0.00010 -0.00013 -0.00019 93 3S -0.01035 0.00341 0.00071 -0.00185 -0.01017 94 3PX -0.00028 0.00001 0.00064 -0.00138 0.00016 95 3PY -0.00067 -0.00049 0.00023 -0.00095 0.00097 96 3PZ 0.00408 -0.00141 -0.00070 0.00079 0.00091 97 4XX 0.00009 -0.00019 -0.00010 0.00008 -0.00624 98 4YY 0.00012 -0.00017 -0.00010 0.00009 -0.00664 99 4ZZ 0.00005 -0.00026 0.00001 0.00004 -0.00639 100 4XY -0.00003 0.00003 -0.00002 -0.00004 -0.00001 101 4XZ 0.00000 0.00001 -0.00005 0.00004 0.00001 102 4YZ 0.00013 -0.00015 0.00000 0.00006 -0.00009 103 13 H 1S 0.00032 -0.00010 -0.00012 0.00025 -0.00012 104 2S 0.00018 -0.00008 -0.00007 0.00017 0.00173 105 14 H 1S 0.00035 -0.00015 0.00002 -0.00006 -0.00010 106 2S 0.00004 -0.00005 0.00054 -0.00075 0.00201 107 15 C 1S 0.00000 0.00003 -0.00001 0.00000 -0.00001 108 2S 0.00000 0.00021 -0.00008 0.00000 -0.00013 109 2PX 0.00000 0.00010 0.00000 0.00000 -0.00009 110 2PY 0.00012 0.00000 0.00000 0.00002 0.00000 111 2PZ 0.00000 0.00007 0.00003 0.00000 -0.00011 112 3S 0.00000 -0.00094 0.00027 0.00000 0.00145 113 3PX 0.00000 -0.00089 -0.00008 0.00000 0.00089 114 3PY -0.00033 0.00000 0.00000 0.00011 0.00000 115 3PZ 0.00000 -0.00034 -0.00004 0.00000 0.00030 116 4XX 0.00000 0.00002 -0.00002 0.00000 -0.00013 117 4YY 0.00000 0.00007 0.00002 0.00000 -0.00004 118 4ZZ 0.00000 0.00007 -0.00004 0.00000 -0.00005 119 4XY 0.00002 0.00000 0.00000 0.00001 0.00000 120 4XZ 0.00000 0.00003 0.00000 0.00000 -0.00005 121 4YZ 0.00003 0.00000 0.00000 -0.00002 0.00000 122 16 C 1S -0.00168 -0.00156 0.00002 0.00001 0.00002 123 2S -0.00120 -0.00045 -0.00021 -0.00020 -0.00023 124 2PX 0.00025 0.00005 -0.00008 -0.00009 -0.00005 125 2PY -0.00009 0.00008 0.00001 -0.00005 0.00012 126 2PZ 0.00009 -0.00004 0.00005 0.00005 -0.00016 127 3S 0.01490 0.00408 0.00026 0.00024 0.00070 128 3PX 0.00260 0.00092 0.00129 0.00200 -0.00014 129 3PY -0.00197 0.00044 -0.00017 -0.00048 -0.00017 130 3PZ 0.00516 0.00127 -0.00038 -0.00136 0.00095 131 4XX 0.00000 -0.00017 -0.00004 -0.00006 -0.00004 132 4YY -0.00013 -0.00015 -0.00008 -0.00009 -0.00011 133 4ZZ -0.00013 -0.00019 -0.00009 -0.00008 -0.00002 134 4XY -0.00011 -0.00013 0.00004 -0.00005 0.00001 135 4XZ -0.00007 -0.00007 0.00010 0.00006 -0.00001 136 4YZ -0.00010 -0.00006 -0.00004 -0.00001 0.00004 137 17 C 1S 0.00168 -0.00156 0.00002 -0.00001 0.00002 138 2S 0.00120 -0.00045 -0.00021 0.00020 -0.00023 139 2PX -0.00025 0.00005 -0.00008 0.00009 -0.00005 140 2PY -0.00009 -0.00008 -0.00001 -0.00005 -0.00012 141 2PZ -0.00009 -0.00004 0.00005 -0.00005 -0.00016 142 3S -0.01490 0.00408 0.00026 -0.00024 0.00070 143 3PX -0.00260 0.00092 0.00129 -0.00200 -0.00014 144 3PY -0.00197 -0.00044 0.00017 -0.00048 0.00017 145 3PZ -0.00516 0.00127 -0.00038 0.00136 0.00095 146 4XX 0.00000 -0.00017 -0.00004 0.00006 -0.00004 147 4YY 0.00013 -0.00015 -0.00008 0.00009 -0.00011 148 4ZZ 0.00013 -0.00019 -0.00009 0.00008 -0.00002 149 4XY -0.00011 0.00013 -0.00004 -0.00005 -0.00001 150 4XZ 0.00007 -0.00007 0.00010 -0.00006 -0.00001 151 4YZ -0.00010 0.00006 0.00004 -0.00001 -0.00004 152 18 H 1S 0.00000 -0.00004 -0.00002 0.00000 0.00002 153 2S 0.00000 -0.00038 -0.00007 0.00000 0.00030 154 19 H 1S -0.00021 -0.00008 -0.00013 -0.00024 0.00005 155 2S 0.00072 0.00004 -0.00008 -0.00027 0.00052 156 20 H 1S 0.00021 -0.00008 -0.00013 0.00024 0.00005 157 2S -0.00072 0.00004 -0.00008 0.00027 0.00052 158 21 H 1S 0.00000 0.00014 0.00003 0.00000 -0.00012 159 2S 0.00000 0.00034 -0.00011 0.00000 -0.00068 160 22 O 1S -0.00005 0.00000 -0.00006 0.00007 0.00007 161 2S -0.00030 -0.00001 -0.00027 0.00030 0.00032 162 2PX 0.00003 -0.00003 -0.00004 0.00004 0.00003 163 2PY 0.00001 0.00001 -0.00001 -0.00001 0.00001 164 2PZ -0.00003 -0.00002 0.00003 -0.00003 0.00002 165 3S 0.00243 -0.00018 0.00146 -0.00188 -0.00179 166 3PX 0.00125 -0.00022 0.00048 -0.00065 -0.00037 167 3PY 0.00039 0.00003 0.00016 -0.00004 -0.00041 168 3PZ 0.00003 0.00021 -0.00025 0.00028 -0.00022 169 4XX 0.00003 -0.00003 -0.00012 0.00011 0.00017 170 4YY -0.00010 -0.00006 -0.00018 0.00021 0.00014 171 4ZZ -0.00018 0.00002 -0.00018 0.00019 0.00022 172 4XY 0.00010 -0.00003 0.00004 -0.00003 -0.00004 173 4XZ -0.00003 0.00004 -0.00003 0.00002 -0.00001 174 4YZ 0.00003 -0.00002 -0.00002 0.00001 -0.00003 175 23 O 1S 0.00005 0.00000 -0.00006 -0.00007 0.00007 176 2S 0.00030 -0.00001 -0.00027 -0.00030 0.00032 177 2PX -0.00003 -0.00003 -0.00004 -0.00004 0.00003 178 2PY 0.00001 -0.00001 0.00001 -0.00001 -0.00001 179 2PZ 0.00003 -0.00002 0.00003 0.00003 0.00002 180 3S -0.00243 -0.00018 0.00146 0.00188 -0.00179 181 3PX -0.00125 -0.00022 0.00048 0.00065 -0.00037 182 3PY 0.00039 -0.00003 -0.00016 -0.00004 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 -0.99186 -0.86267 -0.75237 1 1 C 1S 0.00709 -0.00930 0.01051 -0.09068 0.00508 2 2S 0.00020 0.01629 -0.01496 0.16420 -0.00817 3 2PX 0.00004 -0.01094 0.01312 0.00737 -0.05721 4 2PY 0.00005 -0.00466 0.00115 -0.04479 0.00538 5 2PZ -0.00021 -0.00323 0.00425 -0.00514 -0.04803 6 3S -0.00130 0.00954 -0.03475 0.14286 -0.01165 7 3PX -0.00040 -0.00004 0.00939 0.00202 -0.00864 8 3PY -0.00062 -0.00233 0.01386 -0.02680 0.00610 9 3PZ -0.00157 -0.00129 -0.00322 -0.00194 -0.01417 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 0.00353 16 2 H 1S 0.00011 0.00269 -0.00433 0.03613 -0.00141 17 2S 0.00047 0.00214 -0.00483 0.00905 -0.00166 18 3 C 1S -0.00183 -0.00217 0.00091 -0.08384 0.04580 19 2S 0.00035 0.00600 -0.00428 0.15896 -0.08728 20 2PX -0.00012 -0.00315 0.00221 -0.04276 -0.00772 21 2PY 0.00004 -0.00090 -0.00152 -0.03797 0.02983 22 2PZ 0.00003 0.00074 -0.00042 0.02160 -0.01287 23 3S -0.00357 -0.00264 0.02106 0.09167 -0.06981 24 3PX 0.00161 0.00386 -0.01155 0.00100 -0.00072 25 3PY 0.00172 0.00058 -0.01213 -0.00003 0.00087 26 3PZ -0.00088 -0.00055 0.00279 -0.00067 -0.00292 27 4XX 0.00014 0.00025 -0.00017 0.00034 0.00306 28 4YY 0.00014 0.00027 -0.00004 0.00234 -0.00196 29 4ZZ 0.00007 0.00029 -0.00031 -0.00627 0.00291 30 4XY -0.00001 0.00006 0.00035 0.00072 -0.00076 31 4XZ 0.00008 -0.00022 0.00007 -0.00512 0.00278 32 4YZ 0.00007 0.00001 -0.00006 -0.00027 0.00081 33 4 H 1S -0.00009 0.00042 0.00003 0.02920 -0.02405 34 2S -0.00068 -0.00140 0.00478 -0.00060 -0.00486 35 5 C 1S 0.00183 -0.00217 -0.00091 -0.08384 0.04580 36 2S -0.00035 0.00600 0.00428 0.15896 -0.08728 37 2PX 0.00012 -0.00315 -0.00221 -0.04276 -0.00772 38 2PY 0.00004 0.00090 -0.00152 0.03797 -0.02983 39 2PZ -0.00003 0.00074 0.00042 0.02160 -0.01287 40 3S 0.00357 -0.00264 -0.02106 0.09167 -0.06981 41 3PX -0.00161 0.00386 0.01155 0.00100 -0.00072 42 3PY 0.00172 -0.00058 -0.01213 0.00003 -0.00087 43 3PZ 0.00088 -0.00055 -0.00279 -0.00067 -0.00292 44 4XX -0.00014 0.00025 0.00017 0.00034 0.00306 45 4YY -0.00014 0.00027 0.00004 0.00234 -0.00196 46 4ZZ -0.00007 0.00029 0.00031 -0.00627 0.00291 47 4XY -0.00001 -0.00006 0.00035 -0.00072 0.00076 48 4XZ -0.00008 -0.00022 -0.00007 -0.00512 0.00278 49 4YZ 0.00007 -0.00001 -0.00006 0.00027 -0.00081 50 6 H 1S 0.00009 0.00042 -0.00003 0.02920 -0.02405 51 2S 0.00068 -0.00140 -0.00478 -0.00060 -0.00486 52 7 C 1S -0.00709 -0.00930 -0.01051 -0.09068 0.00508 53 2S -0.00020 0.01629 0.01496 0.16420 -0.00817 54 2PX -0.00004 -0.01094 -0.01312 0.00737 -0.05721 55 2PY 0.00005 0.00466 0.00115 0.04479 -0.00538 56 2PZ 0.00021 -0.00323 -0.00425 -0.00514 -0.04803 57 3S 0.00130 0.00954 0.03475 0.14286 -0.01165 58 3PX 0.00040 -0.00004 -0.00939 0.00202 -0.00864 59 3PY -0.00062 0.00233 0.01386 0.02680 -0.00610 60 3PZ 0.00157 -0.00129 0.00322 -0.00194 -0.01417 61 4XX -0.00003 0.00230 0.00304 -0.00176 0.00320 62 4YY -0.00002 0.00001 -0.00044 0.00067 -0.00033 63 4ZZ -0.00013 -0.00005 -0.00052 -0.00148 -0.00201 64 4XY 0.00001 -0.00095 -0.00110 0.00139 -0.00467 65 4XZ 0.00001 0.00131 0.00131 -0.00059 0.00556 66 4YZ -0.00003 -0.00053 -0.00043 -0.00080 -0.00353 67 8 H 1S -0.00011 0.00269 0.00433 0.03613 -0.00141 68 2S -0.00047 0.00214 0.00483 0.00905 -0.00166 69 9 C 1S -0.70232 -0.00411 0.00286 -0.06447 0.06239 70 2S -0.03601 0.00623 -0.00455 0.12028 -0.11896 71 2PX 0.00001 -0.00211 0.00222 0.00396 -0.01052 72 2PY 0.00005 -0.00007 -0.00217 -0.01691 0.02257 73 2PZ 0.00025 -0.00345 0.00254 -0.03762 -0.00449 74 3S 0.01876 0.00408 0.00382 0.08157 -0.09590 75 3PX -0.00005 -0.00194 0.00008 0.00092 -0.00165 76 3PY -0.00286 -0.00160 0.00149 -0.00078 0.00625 77 3PZ -0.00151 -0.00249 -0.00177 -0.00027 -0.00157 78 4XX 0.00600 0.00001 -0.00040 -0.00215 0.00031 79 4YY 0.00597 -0.00024 0.00047 0.00103 -0.00176 80 4ZZ 0.00612 0.00019 -0.00013 0.00229 0.00278 81 4XY 0.00001 -0.00005 0.00009 0.00001 -0.00003 82 4XZ -0.00002 0.00048 -0.00055 -0.00050 0.00096 83 4YZ 0.00003 -0.00018 0.00024 0.00011 -0.00116 84 10 H 1S -0.00021 0.00096 -0.00081 0.02846 -0.04006 85 2S -0.00184 0.00137 -0.00064 0.00089 -0.01014 86 11 H 1S -0.00024 0.00257 -0.00301 0.02731 -0.03450 87 2S -0.00198 0.00205 -0.00262 -0.00005 -0.00924 88 12 C 1S 0.70233 -0.00411 -0.00286 -0.06447 0.06239 89 2S 0.03601 0.00623 0.00455 0.12028 -0.11896 90 2PX -0.00001 -0.00211 -0.00222 0.00396 -0.01052 91 2PY 0.00005 0.00007 -0.00217 0.01691 -0.02257 92 2PZ -0.00025 -0.00345 -0.00254 -0.03762 -0.00449 93 3S -0.01876 0.00408 -0.00382 0.08157 -0.09590 94 3PX 0.00005 -0.00194 -0.00008 0.00092 -0.00165 95 3PY -0.00286 0.00160 0.00149 0.00078 -0.00625 96 3PZ 0.00151 -0.00249 0.00177 -0.00027 -0.00157 97 4XX -0.00600 0.00001 0.00040 -0.00215 0.00031 98 4YY -0.00597 -0.00024 -0.00047 0.00103 -0.00176 99 4ZZ -0.00612 0.00019 0.00013 0.00229 0.00278 100 4XY 0.00001 0.00005 0.00009 -0.00001 0.00003 101 4XZ 0.00002 0.00048 0.00055 -0.00050 0.00096 102 4YZ 0.00003 0.00018 0.00024 -0.00011 0.00116 103 13 H 1S 0.00021 0.00096 0.00081 0.02846 -0.04006 104 2S 0.00184 0.00137 0.00064 0.00089 -0.01014 105 14 H 1S 0.00024 0.00257 0.00301 0.02731 -0.03450 106 2S 0.00198 0.00205 0.00262 -0.00005 -0.00924 107 15 C 1S 0.00000 -0.08663 0.00000 0.03491 0.10035 108 2S 0.00000 0.16724 0.00000 -0.07099 -0.20762 109 2PX 0.00000 0.06532 0.00000 -0.00808 0.01138 110 2PY 0.00005 0.00000 -0.13237 0.00000 0.00000 111 2PZ 0.00000 -0.05543 0.00000 0.01561 0.00044 112 3S 0.00000 0.03286 0.00000 -0.03732 -0.15104 113 3PX 0.00000 -0.01025 0.00000 0.00369 0.00402 114 3PY 0.00023 0.00000 -0.00862 0.00000 0.00000 115 3PZ 0.00000 0.01302 0.00000 -0.00176 -0.00812 116 4XX 0.00000 -0.00081 0.00000 0.00217 0.00468 117 4YY 0.00000 0.00793 0.00000 -0.00251 -0.00214 118 4ZZ 0.00000 -0.00449 0.00000 0.00143 0.00349 119 4XY 0.00003 0.00000 -0.01867 0.00000 0.00000 120 4XZ 0.00000 -0.00848 0.00000 0.00114 -0.00252 121 4YZ -0.00002 0.00000 0.01686 0.00000 0.00000 122 16 C 1S 0.00002 -0.05304 0.04541 -0.05743 -0.10454 123 2S 0.00055 0.09768 -0.09328 0.11118 0.20777 124 2PX 0.00002 -0.05817 0.06309 0.05034 -0.01770 125 2PY 0.00003 -0.00751 -0.03485 -0.01744 -0.03404 126 2PZ 0.00020 0.02905 -0.03088 0.01522 -0.01728 127 3S -0.00339 0.03688 0.01261 0.06920 0.16453 128 3PX 0.00016 0.00425 -0.01608 0.00737 0.00408 129 3PY 0.00090 -0.00320 -0.01272 -0.00447 -0.01323 130 3PZ -0.00245 -0.00087 0.02256 -0.00118 -0.00303 131 4XX 0.00008 0.00718 -0.00932 -0.00180 -0.00527 132 4YY 0.00011 -0.00159 0.00861 0.00116 0.00310 133 4ZZ 0.00008 -0.00273 0.00074 -0.00115 -0.00365 134 4XY 0.00001 -0.00156 0.00512 0.00074 -0.00161 135 4XZ -0.00001 -0.00774 0.00811 0.00459 -0.00130 136 4YZ 0.00006 -0.00011 -0.00185 -0.00056 -0.00129 137 17 C 1S -0.00002 -0.05304 -0.04541 -0.05743 -0.10454 138 2S -0.00055 0.09768 0.09328 0.11118 0.20777 139 2PX -0.00002 -0.05817 -0.06309 0.05034 -0.01770 140 2PY 0.00003 0.00751 -0.03485 0.01744 0.03404 141 2PZ -0.00020 0.02905 0.03088 0.01522 -0.01728 142 3S 0.00339 0.03688 -0.01261 0.06920 0.16453 143 3PX -0.00016 0.00425 0.01608 0.00737 0.00408 144 3PY 0.00090 0.00320 -0.01272 0.00447 0.01323 145 3PZ 0.00245 -0.00087 -0.02256 -0.00118 -0.00303 146 4XX -0.00008 0.00718 0.00932 -0.00180 -0.00527 147 4YY -0.00011 -0.00159 -0.00861 0.00116 0.00310 148 4ZZ -0.00008 -0.00273 -0.00074 -0.00115 -0.00365 149 4XY 0.00001 0.00156 0.00512 -0.00074 0.00161 150 4XZ 0.00001 -0.00774 -0.00811 0.00459 -0.00130 151 4YZ 0.00006 0.00011 -0.00185 0.00056 0.00129 152 18 H 1S 0.00000 0.02592 0.00000 -0.01765 -0.06721 153 2S 0.00000 0.00181 0.00000 -0.00176 -0.01687 154 19 H 1S -0.00007 0.01519 -0.01734 0.02646 0.06721 155 2S -0.00090 0.00001 0.00339 0.00090 0.01589 156 20 H 1S 0.00007 0.01519 0.01734 0.02646 0.06721 157 2S 0.00090 0.00001 -0.00339 0.00090 0.01589 158 21 H 1S 0.00000 0.02672 0.00000 -0.01414 -0.06312 159 2S 0.00000 -0.00319 0.00000 0.00171 -0.01390 160 22 O 1S 0.00001 -0.13097 -0.15110 0.02219 0.00814 161 2S 0.00007 0.28232 0.32922 -0.04956 -0.01917 162 2PX -0.00001 0.02477 0.03468 0.03478 0.11631 163 2PY -0.00005 0.08273 0.05558 -0.02057 -0.03974 164 2PZ -0.00002 0.00433 0.00022 -0.01505 -0.07688 165 3S -0.00092 0.29061 0.35900 -0.05754 -0.02179 166 3PX -0.00055 0.01360 0.03126 0.01527 0.05225 167 3PY 0.00005 0.04972 0.03362 -0.01137 -0.01888 168 3PZ 0.00007 0.00242 -0.00429 -0.00670 -0.03505 169 4XX -0.00008 0.00099 0.00276 0.00346 0.00603 170 4YY 0.00002 0.00592 -0.00183 -0.00250 -0.00599 171 4ZZ 0.00004 -0.00629 -0.00650 0.00065 -0.00040 172 4XY -0.00001 0.00031 0.00213 0.00331 0.00910 173 4XZ -0.00004 -0.00610 -0.00647 -0.00013 -0.00264 174 4YZ 0.00003 0.00361 0.00164 -0.00196 -0.00682 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 0.02477 -0.03468 0.03478 0.11631 178 2PY -0.00005 -0.08273 0.05558 0.02057 0.03974 179 2PZ 0.00002 0.00433 -0.00022 -0.01505 -0.07688 180 3S 0.00092 0.29061 -0.35900 -0.05754 -0.02179 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 0.00242 0.00429 -0.00670 -0.03505 184 4XX 0.00008 0.00099 -0.00276 0.00346 0.00603 185 4YY -0.00002 0.00592 0.00183 -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 -0.00361 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 0.17563 3 2PX 0.00092 0.05456 -0.03974 -0.05809 0.01206 4 2PY 0.00056 -0.00762 -0.00358 -0.00150 0.08338 5 2PZ -0.00189 -0.07234 -0.03958 -0.10265 0.00608 6 3S 0.20006 -0.00383 0.08992 -0.01062 0.17548 7 3PX 0.00600 0.00764 -0.00243 -0.01590 -0.00002 8 3PY -0.00237 -0.00746 -0.00206 -0.00185 0.02835 9 3PZ -0.00437 -0.01401 -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 H 1S 0.07730 -0.00547 0.03275 -0.00573 0.10607 17 2S 0.01784 0.00025 0.00990 -0.00194 0.04865 18 3 C 1S -0.04807 -0.11326 0.04831 0.00604 0.02803 19 2S 0.09330 0.21894 -0.09585 -0.01105 -0.05585 20 2PX -0.04183 0.00724 -0.06566 -0.00553 -0.06035 21 2PY 0.05985 -0.07835 0.05757 -0.00795 0.09321 22 2PZ 0.02152 -0.01341 0.01378 -0.01416 0.04097 23 3S 0.06010 0.16872 -0.09023 -0.01682 -0.04972 24 3PX -0.00071 0.00202 -0.01765 0.00255 -0.01770 25 3PY 0.01353 -0.00513 0.00524 -0.00245 0.02066 26 3PZ 0.00026 -0.00423 0.00112 -0.00650 0.01305 27 4XX 0.00509 -0.00425 0.00588 0.00108 0.00413 28 4YY -0.00452 0.00535 -0.00346 0.00054 -0.00170 29 4ZZ -0.00191 -0.01066 0.00294 -0.00104 0.00292 30 4XY -0.00353 0.00300 -0.00216 -0.00056 -0.00447 31 4XZ -0.00555 -0.00305 0.00125 0.00184 -0.00246 32 4YZ 0.00187 -0.00120 0.00159 -0.00113 0.00191 33 4 H 1S 0.02934 0.06283 -0.04526 -0.00618 -0.02598 34 2S 0.00581 0.01352 -0.01528 -0.00366 -0.00934 35 5 C 1S 0.04807 -0.11326 0.04831 -0.00604 0.02803 36 2S -0.09329 0.21894 -0.09585 0.01105 -0.05585 37 2PX 0.04183 0.00724 -0.06566 0.00553 -0.06035 38 2PY 0.05985 0.07835 -0.05757 -0.00795 -0.09321 39 2PZ -0.02152 -0.01341 0.01378 0.01416 0.04097 40 3S -0.06010 0.16872 -0.09023 0.01682 -0.04972 41 3PX 0.00071 0.00202 -0.01765 -0.00255 -0.01770 42 3PY 0.01353 0.00513 -0.00524 -0.00245 -0.02066 43 3PZ -0.00026 -0.00423 0.00112 0.00650 0.01305 44 4XX -0.00509 -0.00425 0.00588 -0.00108 0.00413 45 4YY 0.00452 0.00535 -0.00346 -0.00054 -0.00170 46 4ZZ 0.00191 -0.01066 0.00294 0.00104 0.00292 47 4XY -0.00353 -0.00300 0.00216 -0.00056 0.00447 48 4XZ 0.00555 -0.00305 0.00125 -0.00184 -0.00246 49 4YZ 0.00187 0.00120 -0.00159 -0.00113 -0.00191 50 6 H 1S -0.02934 0.06283 -0.04526 0.00618 -0.02598 51 2S -0.00581 0.01352 -0.01528 0.00366 -0.00934 52 7 C 1S 0.12156 0.00582 -0.04700 -0.00702 -0.08604 53 2S -0.23435 -0.01280 0.09375 0.01411 0.17563 54 2PX -0.00092 0.05456 -0.03974 0.05809 0.01206 55 2PY 0.00056 0.00762 0.00358 -0.00150 -0.08338 56 2PZ 0.00189 -0.07234 -0.03958 0.10265 0.00608 57 3S -0.20006 -0.00383 0.08992 0.01062 0.17548 58 3PX -0.00600 0.00764 -0.00243 0.01590 -0.00002 59 3PY -0.00237 0.00746 0.00206 -0.00185 -0.02835 60 3PZ 0.00437 -0.01401 -0.01117 0.03410 0.00006 61 4XX 0.00248 0.00477 -0.00425 -0.00544 -0.00467 62 4YY 0.00110 0.00071 0.00166 0.00016 0.00342 63 4ZZ 0.00124 -0.00571 -0.00341 0.00457 -0.00753 64 4XY -0.00027 0.00531 -0.00428 0.00187 0.00091 65 4XZ 0.00002 -0.00321 0.00299 -0.00544 -0.00108 66 4YZ 0.00004 -0.00633 -0.00248 0.00352 0.00160 67 8 H 1S -0.07730 -0.00547 0.03275 0.00573 0.10607 68 2S -0.01784 0.00025 0.00990 0.00194 0.04865 69 9 C 1S -0.05624 0.10469 0.03462 0.07891 0.03599 70 2S 0.10750 -0.19941 -0.06700 -0.15804 -0.07265 71 2PX 0.00316 0.01205 -0.01376 -0.00899 0.00909 72 2PY 0.05233 0.03593 0.02279 -0.07867 0.06601 73 2PZ -0.04293 -0.00996 -0.04348 -0.00830 -0.08105 74 3S 0.09125 -0.17758 -0.06891 -0.15176 -0.07255 75 3PX -0.00019 0.00634 -0.00634 -0.00252 0.00274 76 3PY 0.01556 0.00657 0.00549 -0.02469 0.02151 77 3PZ -0.00670 -0.00057 -0.01043 -0.00649 -0.02662 78 4XX 0.00009 0.00079 -0.00147 -0.00424 -0.00250 79 4YY -0.00672 -0.00314 -0.00148 0.00886 -0.00224 80 4ZZ 0.00612 0.00404 0.00491 -0.00028 0.00722 81 4XY 0.00021 0.00006 0.00023 -0.00070 0.00006 82 4XZ -0.00047 -0.00138 0.00012 0.00051 -0.00088 83 4YZ -0.00318 -0.00170 -0.00147 -0.00196 -0.00454 84 10 H 1S 0.03498 -0.05982 -0.03570 -0.07638 -0.03386 85 2S 0.00615 -0.01457 -0.01367 -0.02890 -0.01493 86 11 H 1S 0.03447 -0.06659 -0.02298 -0.07014 -0.03632 87 2S 0.00444 -0.01191 -0.00728 -0.02784 -0.01466 88 12 C 1S 0.05624 0.10469 0.03462 -0.07891 0.03599 89 2S -0.10750 -0.19941 -0.06700 0.15804 -0.07265 90 2PX -0.00316 0.01205 -0.01376 0.00899 0.00909 91 2PY 0.05233 -0.03593 -0.02279 -0.07867 -0.06601 92 2PZ 0.04293 -0.00996 -0.04348 0.00830 -0.08105 93 3S -0.09125 -0.17758 -0.06891 0.15176 -0.07255 94 3PX 0.00019 0.00634 -0.00634 0.00252 0.00274 95 3PY 0.01556 -0.00657 -0.00549 -0.02469 -0.02151 96 3PZ 0.00670 -0.00057 -0.01043 0.00649 -0.02662 97 4XX -0.00009 0.00079 -0.00147 0.00424 -0.00250 98 4YY 0.00672 -0.00314 -0.00148 -0.00886 -0.00224 99 4ZZ -0.00612 0.00404 0.00491 0.00028 0.00722 100 4XY 0.00021 -0.00006 -0.00023 -0.00070 -0.00006 101 4XZ 0.00047 -0.00138 0.00012 -0.00051 -0.00088 102 4YZ -0.00318 0.00170 0.00147 -0.00196 0.00454 103 13 H 1S -0.03498 -0.05982 -0.03570 0.07638 -0.03386 104 2S -0.00615 -0.01457 -0.01367 0.02890 -0.01493 105 14 H 1S -0.03447 -0.06659 -0.02298 0.07014 -0.03632 106 2S -0.00444 -0.01191 -0.00728 0.02784 -0.01466 107 15 C 1S 0.00000 -0.02034 -0.12141 0.00000 0.04215 108 2S 0.00000 0.04199 0.25755 0.00000 -0.08872 109 2PX 0.00000 -0.00621 -0.07186 0.00000 0.02186 110 2PY -0.05584 0.00000 0.00000 -0.15599 0.00000 111 2PZ 0.00000 -0.00912 0.06340 0.00000 -0.01651 112 3S 0.00000 0.03322 0.23676 0.00000 -0.08987 113 3PX 0.00000 -0.00571 -0.02423 0.00000 0.00379 114 3PY -0.00729 0.00000 0.00000 -0.03932 0.00000 115 3PZ 0.00000 0.00182 0.02848 0.00000 -0.00634 116 4XX 0.00000 -0.00160 0.00012 0.00000 -0.00272 117 4YY 0.00000 0.00072 -0.00978 0.00000 0.00875 118 4ZZ 0.00000 -0.00079 0.00033 0.00000 -0.00291 119 4XY -0.00456 0.00000 0.00000 -0.00997 0.00000 120 4XZ 0.00000 -0.00010 0.00694 0.00000 0.00005 121 4YZ 0.00554 0.00000 0.00000 0.01041 0.00000 122 16 C 1S -0.04896 0.01142 -0.03488 -0.08671 0.05228 123 2S 0.09515 -0.02254 0.06797 0.18247 -0.10829 124 2PX 0.05624 0.00974 0.13032 -0.01038 0.01774 125 2PY 0.04814 0.00080 -0.05575 0.09186 0.13812 126 2PZ 0.01855 -0.01901 -0.01803 -0.03071 0.08819 127 3S 0.08912 -0.02257 0.07708 0.16246 -0.10658 128 3PX 0.01143 0.00340 0.03427 0.00717 -0.00176 129 3PY 0.00605 0.00023 -0.01410 0.02482 0.04542 130 3PZ 0.00689 -0.00963 0.00143 -0.01956 0.02734 131 4XX 0.00125 0.00186 -0.00955 -0.00029 0.01144 132 4YY -0.00559 -0.00022 0.00296 -0.00999 -0.00461 133 4ZZ 0.00142 -0.00141 0.00101 0.00135 0.00092 134 4XY 0.00426 0.00018 0.00601 -0.00244 -0.00141 135 4XZ 0.00544 -0.00073 0.00857 -0.00136 0.00096 136 4YZ 0.00113 -0.00010 -0.00258 -0.00326 0.00527 137 17 C 1S 0.04896 0.01142 -0.03488 0.08671 0.05228 138 2S -0.09515 -0.02254 0.06797 -0.18247 -0.10829 139 2PX -0.05624 0.00974 0.13032 0.01038 0.01774 140 2PY 0.04814 -0.00080 0.05575 0.09186 -0.13812 141 2PZ -0.01855 -0.01901 -0.01803 0.03071 0.08819 142 3S -0.08912 -0.02257 0.07708 -0.16246 -0.10658 143 3PX -0.01143 0.00340 0.03427 -0.00717 -0.00176 144 3PY 0.00605 -0.00023 0.01410 0.02482 -0.04542 145 3PZ -0.00689 -0.00963 0.00143 0.01956 0.02734 146 4XX -0.00125 0.00186 -0.00955 0.00029 0.01144 147 4YY 0.00559 -0.00022 0.00296 0.00999 -0.00461 148 4ZZ -0.00142 -0.00141 0.00101 -0.00135 0.00092 149 4XY 0.00426 -0.00018 -0.00601 -0.00244 0.00141 150 4XZ -0.00544 -0.00073 0.00857 0.00136 0.00096 151 4YZ 0.00113 0.00010 0.00258 -0.00326 -0.00527 152 18 H 1S 0.00000 0.01537 0.11429 0.00000 -0.04272 153 2S 0.00000 0.00248 0.03769 0.00000 -0.01680 154 19 H 1S 0.03207 -0.00056 0.02669 0.09271 -0.05624 155 2S 0.00705 -0.00147 0.00933 0.03277 -0.02444 156 20 H 1S -0.03207 -0.00056 0.02669 -0.09271 -0.05624 157 2S -0.00705 -0.00147 0.00933 -0.03277 -0.02444 158 21 H 1S 0.00000 0.00734 0.11182 0.00000 -0.04289 159 2S 0.00000 -0.00560 0.03266 0.00000 -0.01825 160 22 O 1S -0.02481 -0.00415 0.05424 -0.02181 -0.04103 161 2S 0.05567 0.00832 -0.12253 0.05185 0.09508 162 2PX -0.04179 -0.02863 -0.09293 -0.14148 0.01405 163 2PY 0.01996 0.01048 0.06023 0.04566 -0.07355 164 2PZ 0.01570 0.00710 0.07683 0.09937 0.01418 165 3S 0.07292 0.01687 -0.17578 0.06188 0.13303 166 3PX -0.01590 -0.01071 -0.04346 -0.06701 0.00159 167 3PY 0.00897 0.00651 0.02805 0.01679 -0.03879 168 3PZ 0.00627 0.00145 0.03389 0.04752 0.01121 169 4XX -0.00347 -0.00171 0.00054 -0.00660 0.00100 170 4YY 0.00062 0.00116 0.00779 0.00284 -0.00611 171 4ZZ -0.00083 -0.00062 0.00268 0.00017 -0.00051 172 4XY -0.00154 -0.00193 -0.00499 -0.00521 -0.00322 173 4XZ 0.00006 -0.00053 0.00013 0.00338 0.00193 174 4YZ 0.00105 0.00076 0.00548 0.00418 0.00166 175 23 O 1S 0.02481 -0.00415 0.05424 0.02181 -0.04103 176 2S -0.05567 0.00832 -0.12253 -0.05185 0.09508 177 2PX 0.04179 -0.02863 -0.09293 0.14148 0.01405 178 2PY 0.01996 -0.01048 -0.06023 0.04566 0.07355 179 2PZ -0.01570 0.00710 0.07683 -0.09937 0.01418 180 3S -0.07292 0.01687 -0.17578 -0.06188 0.13303 181 3PX 0.01590 -0.01071 -0.04346 0.06701 0.00159 182 3PY 0.00897 -0.00651 -0.02805 0.01679 0.03879 183 3PZ -0.00627 0.00145 0.03389 -0.04752 0.01121 184 4XX 0.00347 -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 0.00268 -0.00017 -0.00051 187 4XY -0.00154 0.00193 0.00499 -0.00521 0.00322 188 4XZ -0.00006 -0.00053 0.00013 -0.00338 0.00193 189 4YZ 0.00105 -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 0.00962 -0.05892 -0.01622 2 2S 0.04981 -0.00784 -0.01417 0.12498 0.03878 3 2PX 0.10962 -0.02923 -0.09286 -0.08847 0.04477 4 2PY 0.00307 -0.12727 0.08273 0.04784 0.11458 5 2PZ -0.08952 0.02642 -0.01346 -0.02261 0.03728 6 3S 0.04743 -0.00126 -0.04792 0.13722 0.02722 7 3PX 0.03253 -0.00328 -0.02387 -0.03180 0.03919 8 3PY 0.00438 -0.06443 0.05296 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 0.00037 0.00013 0.00046 -0.00112 16 2 H 1S 0.02245 -0.06743 0.03415 0.07903 0.07778 17 2S 0.00851 -0.03489 0.01609 0.03651 0.03872 18 3 C 1S -0.08680 0.00193 -0.01391 0.06734 0.00309 19 2S 0.17608 -0.00166 0.02933 -0.13731 -0.00575 20 2PX -0.00251 -0.05369 0.13293 -0.08690 0.08820 21 2PY 0.11931 -0.07983 0.02580 -0.09463 0.14134 22 2PZ -0.00256 0.03539 -0.09307 0.03257 -0.02303 23 3S 0.15595 -0.02332 0.03734 -0.14580 -0.00522 24 3PX 0.00428 -0.01135 0.04039 -0.03027 0.03074 25 3PY 0.04638 -0.02425 0.00913 -0.04286 0.03660 26 3PZ -0.00537 0.00918 -0.03191 0.00964 -0.00552 27 4XX 0.00429 -0.00097 0.00143 0.00024 0.00262 28 4YY -0.00674 -0.00071 0.00272 0.00552 0.00005 29 4ZZ -0.00484 -0.00031 -0.00229 0.00273 0.00216 30 4XY 0.00272 0.00172 0.00066 -0.01125 -0.00116 31 4XZ -0.00612 -0.00015 0.00020 0.00434 -0.00274 32 4YZ -0.00164 -0.00103 0.00016 0.00482 0.00045 33 4 H 1S 0.10298 -0.04951 0.08929 -0.13642 0.08035 34 2S 0.04517 -0.03326 0.05827 -0.08354 0.06151 35 5 C 1S 0.08680 0.00193 -0.01391 -0.06734 0.00309 36 2S -0.17608 -0.00166 0.02933 0.13731 -0.00575 37 2PX 0.00251 -0.05369 0.13293 0.08690 0.08820 38 2PY 0.11931 0.07983 -0.02580 -0.09463 -0.14134 39 2PZ 0.00256 0.03539 -0.09307 -0.03257 -0.02303 40 3S -0.15595 -0.02332 0.03734 0.14580 -0.00522 41 3PX -0.00428 -0.01135 0.04039 0.03027 0.03074 42 3PY 0.04638 0.02425 -0.00913 -0.04286 -0.03660 43 3PZ 0.00537 0.00918 -0.03191 -0.00964 -0.00552 44 4XX -0.00429 -0.00097 0.00143 -0.00024 0.00262 45 4YY 0.00674 -0.00071 0.00272 -0.00552 0.00005 46 4ZZ 0.00484 -0.00031 -0.00229 -0.00273 0.00216 47 4XY 0.00272 -0.00172 -0.00066 -0.01125 0.00116 48 4XZ 0.00612 -0.00015 0.00020 -0.00434 -0.00274 49 4YZ -0.00164 0.00103 -0.00016 0.00482 -0.00045 50 6 H 1S -0.10298 -0.04951 0.08929 0.13642 0.08035 51 2S -0.04517 -0.03326 0.05827 0.08354 0.06151 52 7 C 1S 0.02372 0.00276 0.00962 0.05892 -0.01622 53 2S -0.04981 -0.00784 -0.01417 -0.12498 0.03878 54 2PX -0.10962 -0.02923 -0.09286 0.08847 0.04477 55 2PY 0.00307 0.12727 -0.08273 0.04784 -0.11458 56 2PZ 0.08952 0.02642 -0.01346 0.02261 0.03728 57 3S -0.04743 -0.00126 -0.04792 -0.13722 0.02722 58 3PX -0.03253 -0.00328 -0.02387 0.03180 0.03919 59 3PY 0.00438 0.06443 -0.05296 0.03120 -0.06629 60 3PZ 0.02762 0.01190 -0.00296 0.01310 0.00292 61 4XX -0.00345 0.00053 0.00398 0.00731 -0.00106 62 4YY -0.00154 -0.00034 -0.00026 -0.00637 0.00344 63 4ZZ 0.00693 -0.00376 0.00048 0.00605 -0.00080 64 4XY -0.00378 -0.00127 -0.00437 0.00285 -0.00370 65 4XZ 0.00579 -0.00225 -0.00134 -0.00425 -0.00176 66 4YZ 0.00313 -0.00037 -0.00013 0.00046 0.00112 67 8 H 1S -0.02245 -0.06743 0.03415 -0.07903 0.07778 68 2S -0.00851 -0.03489 0.01609 -0.03651 0.03872 69 9 C 1S 0.07208 0.01424 0.00188 0.03853 0.00233 70 2S -0.14495 -0.02901 -0.00572 -0.07962 -0.00652 71 2PX 0.02127 -0.03932 -0.11828 -0.02356 0.03779 72 2PY -0.07240 -0.03949 0.03762 -0.03636 0.06814 73 2PZ -0.02723 -0.08526 0.04684 -0.07490 0.01056 74 3S -0.14929 -0.03732 0.00123 -0.08647 0.01328 75 3PX 0.00960 -0.01950 -0.05451 -0.00817 0.01048 76 3PY -0.02784 -0.01658 0.00933 -0.01714 0.02866 77 3PZ -0.01399 -0.03024 0.00738 -0.03398 0.00086 78 4XX -0.00469 -0.00351 0.00414 -0.00581 0.00165 79 4YY 0.00821 -0.00151 -0.00053 0.00512 -0.00055 80 4ZZ 0.00137 0.00264 -0.00206 0.00417 0.00111 81 4XY 0.00169 -0.00051 -0.00123 -0.00164 0.00118 82 4XZ -0.00192 -0.00047 -0.00071 0.00010 0.00146 83 4YZ -0.00331 0.00223 -0.00177 -0.00654 -0.00261 84 10 H 1S -0.06664 -0.05731 -0.02881 -0.07269 0.03092 85 2S -0.02584 -0.03327 -0.01087 -0.04264 0.02390 86 11 H 1S -0.08127 -0.01894 0.07403 -0.04723 -0.00630 87 2S -0.03025 -0.01074 0.05481 -0.02151 -0.01476 88 12 C 1S -0.07208 0.01424 0.00188 -0.03853 0.00233 89 2S 0.14495 -0.02901 -0.00572 0.07962 -0.00652 90 2PX -0.02127 -0.03932 -0.11828 0.02356 0.03779 91 2PY -0.07240 0.03949 -0.03762 -0.03636 -0.06814 92 2PZ 0.02723 -0.08526 0.04684 0.07490 0.01056 93 3S 0.14929 -0.03732 0.00123 0.08647 0.01328 94 3PX -0.00960 -0.01950 -0.05451 0.00817 0.01048 95 3PY -0.02784 0.01658 -0.00933 -0.01714 -0.02866 96 3PZ 0.01399 -0.03024 0.00738 0.03398 0.00086 97 4XX 0.00469 -0.00351 0.00414 0.00581 0.00165 98 4YY -0.00821 -0.00151 -0.00053 -0.00512 -0.00055 99 4ZZ -0.00137 0.00264 -0.00206 -0.00417 0.00111 100 4XY 0.00169 0.00051 0.00123 -0.00164 -0.00118 101 4XZ 0.00192 -0.00047 -0.00071 -0.00010 0.00146 102 4YZ -0.00331 -0.00223 0.00177 -0.00654 0.00261 103 13 H 1S 0.06664 -0.05731 -0.02881 0.07269 0.03092 104 2S 0.02584 -0.03327 -0.01087 0.04264 0.02390 105 14 H 1S 0.08127 -0.01894 0.07403 0.04723 -0.00630 106 2S 0.03025 -0.01074 0.05481 0.02151 -0.01476 107 15 C 1S 0.00000 0.01605 -0.01587 0.00000 -0.00980 108 2S 0.00000 -0.03539 0.03103 0.00000 0.02588 109 2PX 0.00000 0.18004 0.05601 0.00000 0.15956 110 2PY 0.10920 0.00000 0.00000 0.14972 0.00000 111 2PZ 0.00000 0.02077 0.24133 0.00000 -0.14602 112 3S 0.00000 -0.04072 0.04716 0.00000 0.00380 113 3PX 0.00000 0.07136 0.03475 0.00000 0.05369 114 3PY 0.02781 0.00000 0.00000 0.05310 0.00000 115 3PZ 0.00000 0.01721 0.08880 0.00000 -0.04914 116 4XX 0.00000 0.00034 0.00066 0.00000 0.00177 117 4YY 0.00000 0.00427 -0.00827 0.00000 0.00011 118 4ZZ 0.00000 -0.00189 0.00660 0.00000 -0.00199 119 4XY 0.00564 0.00000 0.00000 0.00709 0.00000 120 4XZ 0.00000 -0.00687 0.00569 0.00000 -0.01318 121 4YZ -0.00759 0.00000 0.00000 -0.00601 0.00000 122 16 C 1S 0.03663 0.01143 -0.01177 0.00549 -0.00406 123 2S -0.07674 -0.02549 0.02359 -0.01245 0.00643 124 2PX 0.04056 0.01163 0.00112 0.13248 -0.06124 125 2PY -0.03917 -0.10782 0.05831 -0.00198 -0.13215 126 2PZ -0.00805 0.18007 0.07011 0.03910 0.01302 127 3S -0.07753 -0.02848 0.04269 -0.00945 0.01659 128 3PX 0.01213 0.00708 0.01245 0.04117 -0.02282 129 3PY -0.00969 -0.03915 0.02238 -0.00305 -0.05528 130 3PZ -0.00274 0.07428 0.04031 0.01399 0.01898 131 4XX 0.00214 0.00269 -0.00455 -0.00409 0.00027 132 4YY 0.00452 -0.00063 -0.00025 0.00263 0.00298 133 4ZZ -0.00191 -0.00495 0.00339 0.00218 -0.00347 134 4XY 0.00402 0.00024 -0.00063 0.01094 0.01190 135 4XZ 0.00155 -0.00250 -0.00340 0.00770 -0.00303 136 4YZ -0.00030 -0.00137 0.00232 0.00229 -0.00197 137 17 C 1S -0.03663 0.01143 -0.01177 -0.00549 -0.00406 138 2S 0.07674 -0.02549 0.02359 0.01245 0.00643 139 2PX -0.04056 0.01163 0.00112 -0.13248 -0.06124 140 2PY -0.03917 0.10782 -0.05831 -0.00198 0.13215 141 2PZ 0.00805 0.18007 0.07011 -0.03910 0.01302 142 3S 0.07753 -0.02848 0.04269 0.00945 0.01659 143 3PX -0.01213 0.00708 0.01245 -0.04117 -0.02282 144 3PY -0.00969 0.03915 -0.02238 -0.00305 0.05528 145 3PZ 0.00274 0.07428 0.04031 -0.01399 0.01898 146 4XX -0.00214 0.00269 -0.00455 0.00409 0.00027 147 4YY -0.00452 -0.00063 -0.00025 -0.00263 0.00298 148 4ZZ 0.00191 -0.00495 0.00339 -0.00218 -0.00347 149 4XY 0.00402 -0.00024 0.00063 0.01094 -0.01190 150 4XZ -0.00155 -0.00250 -0.00340 -0.00770 -0.00303 151 4YZ -0.00030 0.00137 -0.00232 0.00229 0.00197 152 18 H 1S 0.00000 -0.10006 -0.03645 0.00000 -0.05369 153 2S 0.00000 -0.05518 -0.02021 0.00000 -0.04373 154 19 H 1S -0.03092 -0.11309 -0.00972 -0.02145 -0.02854 155 2S -0.01185 -0.06719 -0.00141 -0.01537 -0.01617 156 20 H 1S 0.03092 -0.11309 -0.00972 0.02145 -0.02854 157 2S 0.01185 -0.06719 -0.00141 0.01537 -0.01617 158 21 H 1S 0.00000 0.00343 0.14246 0.00000 -0.05768 159 2S 0.00000 -0.00372 0.09288 0.00000 -0.04811 160 22 O 1S 0.01282 0.00890 0.01123 -0.00526 0.03925 161 2S -0.03016 -0.01830 -0.02516 0.01138 -0.08532 162 2PX 0.10703 0.06648 0.12453 0.12583 -0.00201 163 2PY -0.03170 0.08483 -0.05533 -0.03918 0.22848 164 2PZ -0.05798 0.08952 0.08977 -0.12709 -0.00593 165 3S -0.04166 -0.03387 -0.04586 0.02465 -0.15277 166 3PX 0.05080 0.03793 0.06635 0.06093 0.00237 167 3PY -0.01341 0.04686 -0.03258 -0.01644 0.13399 168 3PZ -0.02481 0.04767 0.05500 -0.06565 -0.00775 169 4XX 0.00401 -0.00205 0.00464 0.00107 -0.00653 170 4YY -0.00203 0.00631 -0.00502 -0.00208 0.01879 171 4ZZ -0.00014 -0.00355 0.00359 -0.00027 -0.00414 172 4XY 0.00384 0.00931 0.00485 0.00445 0.00762 173 4XZ -0.00068 0.00572 0.00156 -0.00234 0.00270 174 4YZ -0.00254 0.00412 0.00729 -0.00490 -0.00273 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 0.06648 0.12453 -0.12583 -0.00201 178 2PY -0.03170 -0.08483 0.05533 -0.03918 -0.22848 179 2PZ 0.05798 0.08952 0.08977 0.12709 -0.00593 180 3S 0.04166 -0.03387 -0.04586 -0.02465 -0.15277 181 3PX -0.05080 0.03793 0.06635 -0.06093 0.00237 182 3PY -0.01341 -0.04686 0.03258 -0.01644 -0.13399 183 3PZ 0.02481 0.04767 0.05500 0.06565 -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 0.00156 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 -0.40504 1 1 C 1S 0.00534 0.02502 0.00260 0.00536 -0.00529 2 2S -0.00722 -0.05344 -0.00415 -0.00962 0.00321 3 2PX 0.11274 -0.02011 0.02025 -0.03148 0.12992 4 2PY 0.00949 -0.06765 0.01706 -0.08615 0.19133 5 2PZ -0.00032 -0.08165 -0.14124 -0.06315 0.03655 6 3S -0.03406 -0.06853 -0.01720 -0.02249 0.04050 7 3PX 0.04325 0.00359 0.00095 -0.00027 0.07184 8 3PY 0.01917 -0.02680 0.01806 -0.03083 0.04358 9 3PZ 0.00670 -0.04515 -0.05049 -0.03078 0.01211 10 4XX 0.00163 0.00063 -0.00137 0.00310 -0.00925 11 4YY 0.00023 -0.00644 0.00057 -0.00587 0.01193 12 4ZZ 0.00000 0.00795 0.00181 0.00053 -0.00290 13 4XY -0.00575 -0.00020 -0.00160 0.00726 -0.00383 14 4XZ 0.00292 0.00391 -0.00180 0.00347 0.00151 15 4YZ 0.00023 0.00265 0.00665 -0.00331 -0.00166 16 2 H 1S 0.00217 -0.06597 0.00943 -0.06090 0.13101 17 2S -0.00143 -0.04752 0.00412 -0.04804 0.12231 18 3 C 1S 0.00046 -0.00552 -0.00301 0.01845 0.02408 19 2S -0.00184 0.01066 0.00471 -0.04246 -0.04726 20 2PX -0.06926 -0.00726 -0.11615 0.08769 -0.03070 21 2PY 0.00766 0.00196 -0.00467 0.24215 -0.02064 22 2PZ 0.08164 -0.01939 -0.02999 -0.06752 0.03688 23 3S 0.01079 0.01962 0.01988 -0.03756 -0.11671 24 3PX -0.02656 0.00140 -0.05412 0.02863 0.00890 25 3PY 0.00404 -0.01053 0.00171 0.07224 0.01490 26 3PZ 0.03796 -0.01494 -0.01922 -0.02557 0.00624 27 4XX -0.00263 0.00170 0.00205 0.01080 -0.00538 28 4YY -0.00067 -0.00256 -0.00009 -0.00624 0.00540 29 4ZZ 0.00219 -0.00134 -0.00384 0.00286 0.00224 30 4XY -0.00156 0.00080 -0.00014 0.00347 -0.00627 31 4XZ -0.00050 0.00178 0.00362 -0.00388 0.00225 32 4YZ -0.00056 -0.00221 0.00252 -0.00181 0.00483 33 4 H 1S -0.04571 0.00744 -0.04350 0.12474 -0.06172 34 2S -0.03417 0.00476 -0.03462 0.11820 -0.05501 35 5 C 1S 0.00046 0.00552 -0.00301 0.01845 -0.02408 36 2S -0.00184 -0.01066 0.00471 -0.04246 0.04726 37 2PX -0.06926 0.00726 -0.11615 0.08769 0.03070 38 2PY -0.00766 0.00196 0.00467 -0.24215 -0.02064 39 2PZ 0.08164 0.01939 -0.02999 -0.06752 -0.03688 40 3S 0.01079 -0.01962 0.01988 -0.03756 0.11671 41 3PX -0.02656 -0.00140 -0.05412 0.02863 -0.00890 42 3PY -0.00404 -0.01053 -0.00171 -0.07224 0.01490 43 3PZ 0.03796 0.01494 -0.01922 -0.02557 -0.00624 44 4XX -0.00263 -0.00170 0.00205 0.01080 0.00538 45 4YY -0.00067 0.00256 -0.00009 -0.00624 -0.00540 46 4ZZ 0.00219 0.00134 -0.00384 0.00286 -0.00224 47 4XY 0.00156 0.00080 0.00014 -0.00347 -0.00627 48 4XZ -0.00050 -0.00178 0.00362 -0.00388 -0.00225 49 4YZ 0.00056 -0.00221 -0.00252 0.00181 0.00483 50 6 H 1S -0.04571 -0.00744 -0.04350 0.12474 0.06172 51 2S -0.03417 -0.00476 -0.03462 0.11820 0.05501 52 7 C 1S 0.00534 -0.02502 0.00260 0.00536 0.00529 53 2S -0.00722 0.05344 -0.00415 -0.00962 -0.00321 54 2PX 0.11274 0.02011 0.02025 -0.03148 -0.12992 55 2PY -0.00949 -0.06765 -0.01706 0.08615 0.19133 56 2PZ -0.00032 0.08165 -0.14124 -0.06315 -0.03655 57 3S -0.03406 0.06853 -0.01720 -0.02249 -0.04050 58 3PX 0.04325 -0.00359 0.00095 -0.00027 -0.07184 59 3PY -0.01917 -0.02680 -0.01806 0.03083 0.04358 60 3PZ 0.00670 0.04515 -0.05049 -0.03078 -0.01211 61 4XX 0.00163 -0.00063 -0.00137 0.00310 0.00925 62 4YY 0.00023 0.00644 0.00057 -0.00587 -0.01193 63 4ZZ 0.00000 -0.00795 0.00181 0.00053 0.00290 64 4XY 0.00575 -0.00020 0.00160 -0.00726 -0.00383 65 4XZ 0.00292 -0.00391 -0.00180 0.00347 -0.00151 66 4YZ -0.00023 0.00265 -0.00665 0.00331 -0.00166 67 8 H 1S 0.00217 0.06597 0.00942 -0.06090 -0.13101 68 2S -0.00143 0.04752 0.00412 -0.04804 -0.12231 69 9 C 1S 0.00677 -0.02386 -0.00004 -0.00816 0.00892 70 2S -0.01464 0.04805 0.00003 0.01999 -0.01311 71 2PX 0.19593 -0.00106 -0.06387 0.12158 0.12540 72 2PY 0.01739 0.01901 0.00641 -0.15780 0.01030 73 2PZ 0.03158 0.08492 0.14625 -0.01828 0.02688 74 3S -0.02384 0.07547 -0.00415 0.01805 -0.06430 75 3PX 0.08888 0.00362 -0.02890 0.04791 0.06367 76 3PY -0.00076 0.01084 0.00068 -0.07057 0.03552 77 3PZ 0.00406 0.03436 0.06392 -0.01474 0.02333 78 4XX 0.00151 0.00441 0.00599 -0.00536 -0.00071 79 4YY -0.00120 -0.00372 0.00023 0.00386 0.00430 80 4ZZ 0.00033 -0.00232 -0.00304 -0.00046 -0.00227 81 4XY 0.00238 -0.00022 -0.00062 0.00131 0.00881 82 4XZ 0.00525 0.00059 -0.00239 0.00776 0.00171 83 4YZ -0.00023 0.00687 0.00038 0.00183 -0.00160 84 10 H 1S 0.09544 0.05297 0.01689 0.02857 0.06372 85 2S 0.07451 0.03270 0.01291 0.03045 0.04806 86 11 H 1S -0.08050 0.04787 0.07144 -0.09656 -0.06805 87 2S -0.03903 0.03031 0.06000 -0.07815 -0.06025 88 12 C 1S 0.00677 0.02386 -0.00004 -0.00816 -0.00892 89 2S -0.01464 -0.04805 0.00003 0.01999 0.01311 90 2PX 0.19593 0.00106 -0.06387 0.12158 -0.12539 91 2PY -0.01739 0.01901 -0.00641 0.15780 0.01030 92 2PZ 0.03158 -0.08492 0.14625 -0.01828 -0.02688 93 3S -0.02384 -0.07547 -0.00415 0.01805 0.06430 94 3PX 0.08888 -0.00362 -0.02890 0.04791 -0.06367 95 3PY 0.00076 0.01084 -0.00068 0.07057 0.03552 96 3PZ 0.00406 -0.03436 0.06392 -0.01474 -0.02333 97 4XX 0.00151 -0.00441 0.00599 -0.00536 0.00071 98 4YY -0.00120 0.00372 0.00023 0.00386 -0.00430 99 4ZZ 0.00033 0.00232 -0.00304 -0.00046 0.00227 100 4XY -0.00238 -0.00022 0.00062 -0.00131 0.00881 101 4XZ 0.00525 -0.00059 -0.00239 0.00776 -0.00171 102 4YZ 0.00023 0.00687 -0.00038 -0.00183 -0.00160 103 13 H 1S 0.09544 -0.05297 0.01689 0.02857 -0.06372 104 2S 0.07451 -0.03270 0.01291 0.03045 -0.04806 105 14 H 1S -0.08050 -0.04787 0.07144 -0.09656 0.06805 106 2S -0.03903 -0.03031 0.06000 -0.07815 0.06025 107 15 C 1S -0.01505 0.00000 0.02143 0.01406 0.00000 108 2S 0.02995 0.00000 -0.04553 -0.02973 0.00000 109 2PX 0.13752 0.00000 0.26578 0.01355 0.00000 110 2PY 0.00000 0.17900 0.00000 0.00000 -0.05073 111 2PZ 0.27176 0.00000 -0.06318 0.00034 0.00000 112 3S 0.04685 0.00000 -0.05369 -0.03387 0.00000 113 3PX 0.05198 0.00000 0.10817 -0.00445 0.00000 114 3PY 0.00000 0.07837 0.00000 0.00000 -0.01912 115 3PZ 0.11514 0.00000 -0.02700 0.01066 0.00000 116 4XX -0.00569 0.00000 -0.01913 -0.00526 0.00000 117 4YY -0.00814 0.00000 0.02548 0.01285 0.00000 118 4ZZ 0.01196 0.00000 -0.00692 -0.00641 0.00000 119 4XY 0.00000 0.00307 0.00000 0.00000 -0.00994 120 4XZ 0.00009 0.00000 -0.00608 0.00309 0.00000 121 4YZ 0.00000 -0.01061 0.00000 0.00000 -0.00537 122 16 C 1S -0.00335 -0.04255 0.01434 -0.00871 0.02423 123 2S 0.00769 0.08888 -0.03369 0.01768 -0.05150 124 2PX -0.07836 0.12494 0.13142 0.12612 -0.09234 125 2PY 0.01214 0.03980 0.02003 -0.02177 -0.00076 126 2PZ -0.05492 -0.19700 -0.08922 0.04359 -0.15666 127 3S 0.01259 0.12354 -0.03972 0.03575 -0.09524 128 3PX -0.01595 0.05502 0.06767 0.05470 -0.04806 129 3PY 0.00629 0.00672 0.00389 -0.00443 0.03860 130 3PZ -0.02225 -0.07207 -0.04186 0.03291 -0.06218 131 4XX -0.00021 -0.01162 -0.00107 -0.00380 0.00091 132 4YY -0.00007 -0.00458 -0.00096 0.00173 0.00617 133 4ZZ 0.00210 0.00938 0.00370 -0.00031 -0.00176 134 4XY -0.00095 0.00949 0.00402 -0.00350 -0.00405 135 4XZ -0.00687 0.00719 0.00010 0.00344 -0.00052 136 4YZ 0.00029 -0.01559 -0.00178 -0.00064 -0.00700 137 17 C 1S -0.00335 0.04255 0.01434 -0.00871 -0.02423 138 2S 0.00769 -0.08888 -0.03369 0.01768 0.05150 139 2PX -0.07836 -0.12494 0.13142 0.12612 0.09234 140 2PY -0.01214 0.03980 -0.02003 0.02177 -0.00076 141 2PZ -0.05492 0.19700 -0.08922 0.04359 0.15666 142 3S 0.01259 -0.12354 -0.03972 0.03575 0.09524 143 3PX -0.01595 -0.05502 0.06767 0.05470 0.04806 144 3PY -0.00629 0.00672 -0.00389 0.00443 0.03860 145 3PZ -0.02225 0.07207 -0.04186 0.03291 0.06218 146 4XX -0.00021 0.01162 -0.00107 -0.00380 -0.00091 147 4YY -0.00007 0.00458 -0.00096 0.00173 -0.00617 148 4ZZ 0.00210 -0.00938 0.00370 -0.00031 0.00176 149 4XY 0.00095 0.00949 -0.00402 0.00350 -0.00405 150 4XZ -0.00687 -0.00719 0.00010 0.00344 0.00052 151 4YZ -0.00029 -0.01559 0.00178 0.00064 -0.00700 152 18 H 1S -0.09294 0.00000 -0.17246 -0.02630 0.00000 153 2S -0.07371 0.00000 -0.12708 -0.01863 0.00000 154 19 H 1S 0.03384 0.16412 0.04266 -0.01750 0.06117 155 2S 0.02158 0.12000 0.03536 -0.00732 0.05574 156 20 H 1S 0.03384 -0.16412 0.04266 -0.01750 -0.06117 157 2S 0.02158 -0.12000 0.03536 -0.00732 -0.05574 158 21 H 1S 0.16722 0.00000 -0.04193 -0.02670 0.00000 159 2S 0.10426 0.00000 -0.02041 -0.03095 0.00000 160 22 O 1S 0.00553 -0.01441 -0.02064 -0.02306 0.01425 161 2S -0.01322 0.03290 0.04505 0.05090 -0.03322 162 2PX 0.11736 0.20762 -0.13554 -0.06659 0.08291 163 2PY -0.01223 -0.05806 0.03950 -0.08513 0.05052 164 2PZ 0.05174 -0.05532 0.12868 0.08983 0.15648 165 3S -0.01624 0.06491 0.09527 0.09727 -0.05103 166 3PX 0.06849 0.10967 -0.06699 -0.04239 0.06302 167 3PY -0.00120 -0.02796 0.01688 -0.05562 0.02925 168 3PZ 0.03128 -0.01941 0.07097 0.05483 0.09965 169 4XX -0.00169 0.00292 -0.00948 0.00065 0.00429 170 4YY -0.00119 -0.00269 0.00217 -0.00604 0.00039 171 4ZZ 0.00395 -0.00445 -0.00012 -0.00024 -0.00257 172 4XY 0.00691 0.00696 -0.00364 -0.00358 0.00466 173 4XZ -0.00181 0.00387 0.00299 0.00134 0.00493 174 4YZ 0.00563 -0.00213 0.00622 0.00429 0.00591 175 23 O 1S 0.00553 0.01441 -0.02064 -0.02306 -0.01425 176 2S -0.01322 -0.03290 0.04505 0.05090 0.03322 177 2PX 0.11736 -0.20762 -0.13554 -0.06659 -0.08291 178 2PY 0.01223 -0.05806 -0.03950 0.08513 0.05052 179 2PZ 0.05174 0.05532 0.12868 0.08983 -0.15648 180 3S -0.01624 -0.06491 0.09527 0.09727 0.05103 181 3PX 0.06849 -0.10967 -0.06699 -0.04239 -0.06302 182 3PY 0.00120 -0.02796 -0.01688 0.05562 0.02925 183 3PZ 0.03128 0.01941 0.07097 0.05483 -0.09965 184 4XX -0.00169 -0.00292 -0.00948 0.00065 -0.00429 185 4YY -0.00119 0.00269 0.00217 -0.00604 -0.00039 186 4ZZ 0.00395 0.00445 -0.00012 -0.00024 0.00257 187 4XY -0.00691 0.00696 0.00364 0.00358 0.00466 188 4XZ -0.00181 -0.00387 0.00299 0.00134 -0.00493 189 4YZ -0.00563 -0.00213 -0.00622 -0.00429 0.00591 31 32 33 34 35 O O O O O Eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 1 1 C 1S 0.00443 0.02481 0.00007 0.00270 -0.00972 2 2S -0.00907 -0.06004 0.00114 -0.00469 0.02192 3 2PX -0.10834 -0.11490 0.14390 0.09075 0.01208 4 2PY 0.03433 0.24366 -0.02939 -0.06976 -0.07350 5 2PZ -0.08902 -0.02972 -0.16414 0.07908 0.00449 6 3S -0.01820 -0.07661 0.00289 -0.01749 0.03240 7 3PX -0.04367 -0.06582 0.06478 0.03746 -0.02827 8 3PY 0.01317 0.07817 -0.01068 -0.03524 -0.03577 9 3PZ -0.02132 -0.01574 -0.07041 0.06566 0.00029 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 0.00596 -0.00082 -0.00858 -0.00483 -0.00399 15 4YZ 0.00847 -0.00038 0.00321 0.00600 0.00028 16 2 H 1S 0.01700 0.13429 -0.01668 -0.05231 -0.04036 17 2S 0.01631 0.13890 -0.01502 -0.03861 -0.03348 18 3 C 1S -0.00292 0.00773 -0.00915 0.00047 -0.00817 19 2S 0.00630 -0.01824 0.02115 -0.00338 0.01270 20 2PX -0.00757 0.15588 -0.15892 -0.00976 -0.03973 21 2PY -0.12167 0.01340 0.19381 0.10804 0.00342 22 2PZ -0.06072 -0.10270 0.03401 0.04767 0.01619 23 3S 0.00438 -0.05425 0.03731 0.01809 0.06568 24 3PX -0.00312 0.04374 -0.07161 -0.01191 -0.03967 25 3PY -0.03981 0.03823 0.07476 0.04367 -0.00818 26 3PZ -0.02934 -0.03639 0.01179 0.02533 0.01334 27 4XX -0.00102 -0.00147 0.00509 0.00327 0.00145 28 4YY 0.00247 0.00775 -0.00249 -0.00301 -0.00262 29 4ZZ -0.00364 -0.00285 -0.00209 0.00098 -0.00097 30 4XY -0.00029 0.01040 0.00102 0.00189 -0.00223 31 4XZ 0.00481 0.00268 -0.00215 -0.00290 -0.00125 32 4YZ 0.00201 -0.00703 0.00048 -0.00045 0.00108 33 4 H 1S -0.03177 0.10275 0.00079 0.02672 -0.01593 34 2S -0.03204 0.09813 0.00301 0.02958 -0.01337 35 5 C 1S -0.00292 -0.00773 -0.00915 0.00047 0.00817 36 2S 0.00630 0.01824 0.02115 -0.00338 -0.01270 37 2PX -0.00757 -0.15588 -0.15892 -0.00976 0.03973 38 2PY 0.12167 0.01340 -0.19381 -0.10804 0.00342 39 2PZ -0.06072 0.10270 0.03401 0.04767 -0.01619 40 3S 0.00438 0.05425 0.03731 0.01809 -0.06568 41 3PX -0.00312 -0.04374 -0.07161 -0.01191 0.03967 42 3PY 0.03981 0.03823 -0.07476 -0.04367 -0.00818 43 3PZ -0.02934 0.03639 0.01179 0.02533 -0.01334 44 4XX -0.00102 0.00147 0.00509 0.00327 -0.00145 45 4YY 0.00247 -0.00775 -0.00249 -0.00301 0.00262 46 4ZZ -0.00364 0.00285 -0.00209 0.00098 0.00097 47 4XY 0.00029 0.01040 -0.00102 -0.00189 -0.00223 48 4XZ 0.00481 -0.00268 -0.00215 -0.00290 0.00125 49 4YZ -0.00201 -0.00703 -0.00048 0.00045 0.00108 50 6 H 1S -0.03177 -0.10275 0.00079 0.02672 0.01593 51 2S -0.03204 -0.09813 0.00301 0.02958 0.01337 52 7 C 1S 0.00443 -0.02481 0.00007 0.00270 0.00972 53 2S -0.00907 0.06004 0.00114 -0.00469 -0.02192 54 2PX -0.10834 0.11490 0.14390 0.09075 -0.01208 55 2PY -0.03433 0.24366 0.02939 0.06976 -0.07350 56 2PZ -0.08902 0.02972 -0.16414 0.07908 -0.00449 57 3S -0.01820 0.07661 0.00289 -0.01749 -0.03240 58 3PX -0.04367 0.06582 0.06478 0.03746 0.02827 59 3PY -0.01317 0.07817 0.01068 0.03524 -0.03577 60 3PZ -0.02132 0.01574 -0.07041 0.06566 -0.00029 61 4XX 0.00178 0.00355 0.00704 0.00057 0.00088 62 4YY 0.00132 -0.01183 -0.00187 -0.00558 0.00370 63 4ZZ -0.00134 0.00437 -0.00534 0.00355 -0.00223 64 4XY -0.00236 0.00441 0.00164 -0.00278 -0.00116 65 4XZ 0.00596 0.00082 -0.00858 -0.00483 0.00399 66 4YZ -0.00847 -0.00038 -0.00321 -0.00600 0.00028 67 8 H 1S 0.01700 -0.13429 -0.01668 -0.05231 0.04036 68 2S 0.01631 -0.13890 -0.01502 -0.03861 0.03348 69 9 C 1S 0.01172 0.00885 0.00449 0.01270 -0.00462 70 2S -0.02410 -0.01636 -0.00878 -0.02563 0.01167 71 2PX 0.13367 -0.13753 -0.08446 -0.03914 -0.12479 72 2PY 0.11761 0.01533 -0.09144 0.25819 -0.00141 73 2PZ 0.16595 0.09906 0.13556 -0.00292 -0.04273 74 3S -0.04537 -0.05482 -0.01742 -0.06211 0.00894 75 3PX 0.05913 -0.06556 -0.04435 -0.02002 -0.04651 76 3PY 0.05089 0.03088 -0.04566 0.11829 -0.00207 77 3PZ 0.08352 0.03897 0.07050 0.00277 -0.01639 78 4XX 0.00766 0.00370 0.00392 0.00767 -0.00049 79 4YY -0.00342 0.00508 0.00163 -0.00900 -0.00152 80 4ZZ 0.00079 -0.00684 -0.00351 0.00525 0.00143 81 4XY 0.00063 -0.00905 -0.00003 0.00010 -0.00836 82 4XZ 0.01163 -0.00199 -0.00639 -0.00446 -0.00724 83 4YZ -0.00003 0.00214 0.00125 0.00195 -0.00147 84 10 H 1S 0.13927 -0.04100 -0.02362 0.02829 -0.08295 85 2S 0.12385 -0.02964 -0.02041 0.03237 -0.08746 86 11 H 1S -0.01486 0.09833 0.05974 0.07608 0.06768 87 2S -0.01324 0.08929 0.04902 0.08232 0.07209 88 12 C 1S 0.01172 -0.00885 0.00449 0.01270 0.00462 89 2S -0.02410 0.01636 -0.00878 -0.02563 -0.01167 90 2PX 0.13367 0.13753 -0.08446 -0.03914 0.12479 91 2PY -0.11761 0.01533 0.09144 -0.25819 -0.00141 92 2PZ 0.16595 -0.09906 0.13556 -0.00292 0.04273 93 3S -0.04537 0.05482 -0.01742 -0.06211 -0.00894 94 3PX 0.05913 0.06556 -0.04435 -0.02002 0.04651 95 3PY -0.05089 0.03088 0.04566 -0.11829 -0.00207 96 3PZ 0.08352 -0.03897 0.07050 0.00277 0.01639 97 4XX 0.00766 -0.00370 0.00392 0.00767 0.00049 98 4YY -0.00342 -0.00508 0.00163 -0.00900 0.00152 99 4ZZ 0.00079 0.00684 -0.00351 0.00525 -0.00143 100 4XY -0.00063 -0.00905 0.00003 -0.00010 -0.00836 101 4XZ 0.01163 0.00199 -0.00639 -0.00446 0.00724 102 4YZ 0.00003 0.00214 -0.00125 -0.00195 -0.00147 103 13 H 1S 0.13927 0.04100 -0.02362 0.02829 0.08295 104 2S 0.12385 0.02964 -0.02041 0.03237 0.08746 105 14 H 1S -0.01486 -0.09833 0.05974 0.07608 -0.06768 106 2S -0.01324 -0.08929 0.04902 0.08232 -0.07209 107 15 C 1S -0.00129 0.00000 -0.00192 0.03050 0.00000 108 2S 0.00268 0.00000 0.00276 -0.07524 0.00000 109 2PX -0.12020 0.00000 -0.12935 -0.06173 0.00000 110 2PY 0.00000 0.01992 0.00000 0.00000 -0.17257 111 2PZ -0.07536 0.00000 0.03105 0.07673 0.00000 112 3S 0.00124 0.00000 -0.01034 -0.08408 0.00000 113 3PX -0.05273 0.00000 -0.04845 -0.03502 0.00000 114 3PY 0.00000 0.02158 0.00000 0.00000 -0.00558 115 3PZ -0.01815 0.00000 0.00517 0.02969 0.00000 116 4XX 0.01081 0.00000 0.01343 -0.00549 0.00000 117 4YY -0.00271 0.00000 -0.01781 0.00924 0.00000 118 4ZZ -0.00825 0.00000 0.00586 -0.00034 0.00000 119 4XY 0.00000 0.00104 0.00000 0.00000 -0.02206 120 4XZ 0.00191 0.00000 0.00063 0.00546 0.00000 121 4YZ 0.00000 0.00307 0.00000 0.00000 0.00834 122 16 C 1S -0.01764 0.00737 0.00528 -0.00792 0.02964 123 2S 0.03803 -0.00978 -0.00934 0.01706 -0.06294 124 2PX 0.07247 0.01012 -0.09504 0.01582 0.07551 125 2PY -0.02210 0.02565 -0.02007 -0.23441 0.00787 126 2PZ 0.17629 -0.01164 0.08694 -0.02042 -0.04101 127 3S 0.06374 -0.07005 -0.01698 0.04369 -0.12029 128 3PX 0.04752 -0.00269 -0.03489 0.01044 -0.02211 129 3PY -0.00127 0.03888 -0.00949 -0.09436 0.04013 130 3PZ 0.07409 -0.00489 0.03595 -0.01511 -0.01514 131 4XX 0.00184 -0.00809 0.01364 -0.00707 -0.00278 132 4YY 0.00275 0.00639 -0.00153 0.00969 0.00732 133 4ZZ -0.01016 0.00178 -0.01161 -0.00434 -0.00213 134 4XY 0.00003 0.00380 -0.00200 -0.00662 -0.00516 135 4XZ -0.00032 -0.00137 -0.00570 0.00342 0.00837 136 4YZ 0.00200 0.00178 0.00013 0.00203 0.00085 137 17 C 1S -0.01764 -0.00737 0.00528 -0.00792 -0.02964 138 2S 0.03803 0.00978 -0.00934 0.01706 0.06294 139 2PX 0.07247 -0.01012 -0.09504 0.01582 -0.07551 140 2PY 0.02210 0.02565 0.02007 0.23441 0.00787 141 2PZ 0.17629 0.01164 0.08694 -0.02042 0.04101 142 3S 0.06374 0.07005 -0.01698 0.04369 0.12029 143 3PX 0.04752 0.00269 -0.03489 0.01044 0.02211 144 3PY 0.00127 0.03888 0.00949 0.09436 0.04013 145 3PZ 0.07409 0.00489 0.03595 -0.01511 0.01514 146 4XX 0.00184 0.00809 0.01364 -0.00707 0.00278 147 4YY 0.00275 -0.00639 -0.00153 0.00969 -0.00732 148 4ZZ -0.01016 -0.00178 -0.01161 -0.00434 0.00213 149 4XY -0.00003 0.00380 0.00200 0.00662 -0.00516 150 4XZ -0.00032 0.00137 -0.00570 0.00342 -0.00837 151 4YZ -0.00200 0.00178 -0.00013 -0.00203 0.00085 152 18 H 1S 0.08909 0.00000 0.08651 -0.01276 0.00000 153 2S 0.07465 0.00000 0.07716 -0.00137 0.00000 154 19 H 1S -0.09128 0.00853 -0.07017 -0.03949 -0.00764 155 2S -0.08743 0.01177 -0.06419 -0.04270 0.00696 156 20 H 1S -0.09128 -0.00853 -0.07017 -0.03949 0.00764 157 2S -0.08743 -0.01177 -0.06419 -0.04270 -0.00696 158 21 H 1S -0.06098 0.00000 0.02529 0.01291 0.00000 159 2S -0.06750 0.00000 0.03724 0.02998 0.00000 160 22 O 1S 0.00136 -0.00417 0.00726 -0.02962 0.03474 161 2S -0.00582 0.01120 -0.01656 0.05708 -0.06982 162 2PX 0.04255 0.00964 0.12415 -0.08517 0.13662 163 2PY -0.01438 0.02981 0.01049 -0.16101 0.35818 164 2PZ 0.02591 -0.06358 -0.11087 0.02868 0.07858 165 3S 0.00482 0.01745 -0.02812 0.14763 -0.13340 166 3PX 0.02679 -0.00063 0.07229 -0.05613 0.09821 167 3PY -0.00320 0.02025 0.01666 -0.10751 0.24283 168 3PZ 0.01486 -0.04178 -0.07023 0.02273 0.05419 169 4XX 0.00569 -0.00063 0.00309 -0.00360 0.00276 170 4YY -0.00149 0.00158 0.00034 -0.01249 0.01631 171 4ZZ -0.00610 -0.00073 -0.00230 -0.00014 -0.00154 172 4XY 0.00101 0.00139 0.00543 -0.00059 0.01120 173 4XZ 0.00198 -0.00128 -0.00141 -0.00029 0.00014 174 4YZ -0.00021 -0.00203 -0.00510 -0.00158 0.00350 175 23 O 1S 0.00136 0.00417 0.00726 -0.02962 -0.03474 176 2S -0.00582 -0.01120 -0.01656 0.05708 0.06982 177 2PX 0.04255 -0.00964 0.12415 -0.08517 -0.13662 178 2PY 0.01438 0.02981 -0.01049 0.16101 0.35818 179 2PZ 0.02591 0.06358 -0.11087 0.02868 -0.07858 180 3S 0.00482 -0.01745 -0.02812 0.14763 0.13340 181 3PX 0.02679 0.00063 0.07229 -0.05613 -0.09821 182 3PY 0.00320 0.02025 -0.01666 0.10751 0.24283 183 3PZ 0.01486 0.04178 -0.07023 0.02273 -0.05419 184 4XX 0.00569 0.00063 0.00309 -0.00360 -0.00276 185 4YY -0.00149 -0.00158 0.00034 -0.01249 -0.01631 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 0.00350 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 0.01132 0.00299 -0.00455 -0.01537 0.01321 2 2S -0.02749 0.00193 0.01719 0.02671 -0.02087 3 2PX -0.01601 -0.15853 -0.03349 -0.17155 0.04567 4 2PY 0.01969 -0.01680 -0.18671 -0.02201 0.02333 5 2PZ -0.18675 0.18828 0.00924 -0.10169 -0.03255 6 3S -0.03634 -0.06625 0.00744 0.12672 -0.09897 7 3PX -0.01527 -0.06476 -0.01351 -0.07829 0.01880 8 3PY -0.00276 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 -0.00027 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 H 1S 0.00344 -0.02015 -0.14874 -0.00168 0.00464 17 2S 0.01869 -0.02410 -0.17474 -0.00992 0.00071 18 3 C 1S -0.00003 0.01300 0.00204 0.00604 -0.00587 19 2S 0.00066 -0.03840 -0.00573 -0.01451 0.01267 20 2PX -0.04844 0.18846 -0.02022 0.03987 0.10111 21 2PY 0.00075 -0.02102 0.12053 -0.01141 0.00685 22 2PZ -0.01057 -0.06453 0.00419 -0.06786 0.27538 23 3S -0.00789 0.02528 -0.00081 -0.03939 0.04534 24 3PX -0.02014 0.04770 -0.01493 0.02987 0.06847 25 3PY 0.01562 -0.05740 0.04037 -0.02281 0.01154 26 3PZ -0.00901 -0.00225 0.00520 -0.04667 0.19613 27 4XX 0.00168 0.00004 0.00650 0.00408 -0.00080 28 4YY -0.00012 0.00118 -0.00590 -0.00026 0.00102 29 4ZZ -0.00263 0.00257 0.00208 -0.00277 -0.00054 30 4XY -0.00443 0.01605 0.00411 0.00385 -0.00613 31 4XZ 0.00324 -0.00256 -0.00394 0.00187 0.00034 32 4YZ -0.00052 -0.00585 -0.00214 -0.00554 -0.01080 33 4 H 1S -0.02649 0.11120 0.04353 0.03752 -0.01260 34 2S -0.03085 0.14670 0.05384 0.04682 -0.01652 35 5 C 1S 0.00003 -0.01300 0.00204 -0.00604 -0.00587 36 2S -0.00066 0.03840 -0.00573 0.01451 0.01267 37 2PX 0.04844 -0.18846 -0.02022 -0.03987 0.10111 38 2PY 0.00075 -0.02102 -0.12053 -0.01141 -0.00685 39 2PZ 0.01057 0.06453 0.00419 0.06786 0.27538 40 3S 0.00789 -0.02528 -0.00081 0.03939 0.04534 41 3PX 0.02014 -0.04770 -0.01493 -0.02987 0.06847 42 3PY 0.01562 -0.05740 -0.04037 -0.02281 -0.01154 43 3PZ 0.00901 0.00225 0.00520 0.04667 0.19613 44 4XX -0.00168 -0.00004 0.00650 -0.00408 -0.00080 45 4YY 0.00012 -0.00118 -0.00590 0.00026 0.00102 46 4ZZ 0.00263 -0.00257 0.00208 0.00277 -0.00054 47 4XY -0.00443 0.01605 -0.00411 0.00385 0.00613 48 4XZ -0.00324 0.00256 -0.00394 -0.00187 0.00034 49 4YZ -0.00052 -0.00585 0.00214 -0.00554 0.01080 50 6 H 1S 0.02649 -0.11120 0.04353 -0.03752 -0.01260 51 2S 0.03085 -0.14670 0.05384 -0.04682 -0.01652 52 7 C 1S -0.01132 -0.00299 -0.00455 0.01537 0.01321 53 2S 0.02749 -0.00193 0.01719 -0.02671 -0.02087 54 2PX 0.01601 0.15853 -0.03349 0.17155 0.04567 55 2PY 0.01969 -0.01680 0.18671 -0.02201 -0.02333 56 2PZ 0.18675 -0.18828 0.00924 0.10169 -0.03255 57 3S 0.03634 0.06625 0.00744 -0.12672 -0.09897 58 3PX 0.01527 0.06476 -0.01351 0.07829 0.01880 59 3PY -0.00276 0.02440 0.06756 -0.04450 -0.04977 60 3PZ 0.07653 -0.09532 -0.00917 0.06667 -0.00268 61 4XX -0.00440 0.00326 0.00761 0.00028 0.01086 62 4YY 0.00012 0.00170 -0.01938 0.00027 0.00042 63 4ZZ 0.00374 -0.00560 0.00956 0.00107 -0.00827 64 4XY -0.00026 0.00436 0.00282 0.00534 0.00322 65 4XZ -0.00530 -0.00962 0.00143 -0.00475 0.00436 66 4YZ 0.00509 -0.00567 -0.00085 0.00242 0.00178 67 8 H 1S -0.00344 0.02015 -0.14874 0.00168 0.00464 68 2S -0.01869 0.02410 -0.17474 0.00992 0.00071 69 9 C 1S 0.00714 -0.00560 0.00363 -0.00159 0.01133 70 2S -0.01727 0.01566 -0.01280 0.00522 -0.02928 71 2PX 0.15932 0.15957 0.00461 0.03189 -0.04088 72 2PY -0.00860 0.00784 0.21005 -0.00278 -0.03875 73 2PZ 0.18469 -0.16265 -0.03175 0.06390 0.06879 74 3S -0.04401 0.02795 0.00656 -0.00024 -0.04832 75 3PX 0.07517 0.07395 0.00079 0.00284 -0.01295 76 3PY -0.00839 0.00246 0.10857 0.01629 -0.04056 77 3PZ 0.08102 -0.09698 -0.02637 0.07790 0.01192 78 4XX 0.00559 -0.00717 0.00474 0.00081 0.00337 79 4YY 0.00007 0.00000 -0.01057 -0.00105 -0.00134 80 4ZZ -0.00353 0.00538 0.00736 0.00050 -0.00223 81 4XY 0.01038 0.01012 -0.00095 0.00188 -0.00136 82 4XZ 0.01024 0.01051 0.00058 0.00671 -0.00507 83 4YZ 0.01093 -0.00959 0.00451 0.00411 -0.00068 84 10 H 1S 0.15492 0.04211 0.04329 0.05331 -0.02044 85 2S 0.16245 0.04807 0.04686 0.05345 -0.00005 86 11 H 1S -0.04677 -0.14682 0.03896 -0.01320 0.02830 87 2S -0.02119 -0.14887 0.03327 -0.07066 0.06243 88 12 C 1S -0.00714 0.00560 0.00363 0.00159 0.01133 89 2S 0.01727 -0.01566 -0.01280 -0.00522 -0.02928 90 2PX -0.15932 -0.15957 0.00461 -0.03189 -0.04088 91 2PY -0.00860 0.00784 -0.21005 -0.00278 0.03875 92 2PZ -0.18469 0.16265 -0.03175 -0.06390 0.06879 93 3S 0.04401 -0.02795 0.00656 0.00024 -0.04832 94 3PX -0.07517 -0.07395 0.00079 -0.00284 -0.01295 95 3PY -0.00839 0.00246 -0.10857 0.01629 0.04056 96 3PZ -0.08102 0.09698 -0.02637 -0.07790 0.01192 97 4XX -0.00559 0.00717 0.00474 -0.00081 0.00337 98 4YY -0.00007 0.00000 -0.01057 0.00105 -0.00134 99 4ZZ 0.00353 -0.00538 0.00736 -0.00050 -0.00223 100 4XY 0.01038 0.01012 0.00095 0.00188 0.00136 101 4XZ -0.01024 -0.01051 0.00058 -0.00671 -0.00507 102 4YZ 0.01093 -0.00959 -0.00451 0.00411 0.00068 103 13 H 1S -0.15492 -0.04211 0.04329 -0.05331 -0.02044 104 2S -0.16245 -0.04807 0.04686 -0.05345 -0.00005 105 14 H 1S 0.04677 0.14682 0.03896 0.01320 0.02830 106 2S 0.02119 0.14887 0.03327 0.07066 0.06243 107 15 C 1S 0.00000 0.00000 -0.02365 0.00000 -0.00014 108 2S 0.00000 0.00000 0.06163 0.00000 0.00406 109 2PX 0.00000 0.00000 0.04392 0.00000 -0.06726 110 2PY -0.06985 0.00834 0.00000 -0.01279 0.00000 111 2PZ 0.00000 0.00000 -0.08449 0.00000 -0.13740 112 3S 0.00000 0.00000 0.07191 0.00000 -0.00481 113 3PX 0.00000 0.00000 0.02517 0.00000 -0.00828 114 3PY 0.00151 0.02799 0.00000 -0.03915 0.00000 115 3PZ 0.00000 0.00000 -0.03369 0.00000 -0.00804 116 4XX 0.00000 0.00000 0.00515 0.00000 0.01685 117 4YY 0.00000 0.00000 -0.00616 0.00000 0.00857 118 4ZZ 0.00000 0.00000 -0.00209 0.00000 -0.02624 119 4XY -0.00167 -0.00419 0.00000 -0.01251 0.00000 120 4XZ 0.00000 0.00000 -0.00277 0.00000 0.00475 121 4YZ 0.01518 0.00409 0.00000 -0.02154 0.00000 122 16 C 1S 0.00362 -0.01132 0.00717 -0.00610 -0.01769 123 2S 0.00018 0.02109 -0.01668 0.02001 0.03881 124 2PX 0.09602 0.06632 0.02064 0.08607 0.02106 125 2PY 0.02841 0.03168 0.26834 -0.00733 0.01647 126 2PZ 0.09324 -0.01529 0.00284 0.15165 -0.01682 127 3S -0.05549 0.07290 -0.04028 0.00519 0.08402 128 3PX 0.06256 0.01676 0.01893 0.00178 0.02995 129 3PY 0.05766 0.02502 0.11280 -0.00071 0.01902 130 3PZ 0.02592 0.02635 0.01238 0.04685 0.01754 131 4XX -0.00267 -0.01193 0.00844 0.01529 -0.01324 132 4YY 0.00436 0.00190 -0.01606 -0.00200 0.00277 133 4ZZ -0.00409 0.00797 0.00952 -0.01449 0.00965 134 4XY 0.00150 0.00146 -0.00060 0.00618 0.00201 135 4XZ -0.00244 0.00661 -0.00085 0.01073 -0.00599 136 4YZ 0.00805 -0.00013 -0.00421 0.00701 0.00023 137 17 C 1S -0.00362 0.01132 0.00717 0.00610 -0.01769 138 2S -0.00018 -0.02109 -0.01668 -0.02001 0.03881 139 2PX -0.09602 -0.06632 0.02064 -0.08607 0.02106 140 2PY 0.02841 0.03168 -0.26834 -0.00733 -0.01647 141 2PZ -0.09324 0.01529 0.00284 -0.15165 -0.01682 142 3S 0.05549 -0.07290 -0.04028 -0.00519 0.08402 143 3PX -0.06256 -0.01676 0.01893 -0.00178 0.02995 144 3PY 0.05766 0.02502 -0.11280 -0.00071 -0.01902 145 3PZ -0.02592 -0.02635 0.01238 -0.04685 0.01754 146 4XX 0.00267 0.01193 0.00844 -0.01529 -0.01324 147 4YY -0.00436 -0.00190 -0.01606 0.00200 0.00277 148 4ZZ 0.00409 -0.00797 0.00952 0.01449 0.00965 149 4XY 0.00150 0.00146 0.00060 0.00618 -0.00201 150 4XZ 0.00244 -0.00661 -0.00085 -0.01073 -0.00599 151 4YZ 0.00805 -0.00013 0.00421 0.00701 -0.00023 152 18 H 1S 0.00000 0.00000 0.01913 0.00000 0.09536 153 2S 0.00000 0.00000 0.00799 0.00000 0.12456 154 19 H 1S -0.05878 0.03917 0.06863 -0.11878 0.04770 155 2S -0.06625 0.04617 0.07998 -0.14070 0.04017 156 20 H 1S 0.05878 -0.03917 0.06863 0.11878 0.04770 157 2S 0.06625 -0.04617 0.07998 0.14070 0.04017 158 21 H 1S 0.00000 0.00000 -0.02538 0.00000 -0.13675 159 2S 0.00000 0.00000 -0.04234 0.00000 -0.18967 160 22 O 1S 0.01460 -0.00024 0.01968 0.00494 0.00539 161 2S -0.02446 0.00024 -0.03615 -0.01250 -0.01105 162 2PX -0.06723 0.06200 0.08237 0.17166 0.08923 163 2PY 0.18740 0.11056 0.12507 -0.08898 -0.01448 164 2PZ -0.15842 -0.07137 -0.00805 0.30829 0.24468 165 3S -0.08189 0.02783 -0.10087 -0.02423 -0.02387 166 3PX -0.05700 0.04664 0.05970 0.14067 0.06325 167 3PY 0.12179 0.08133 0.08703 -0.06952 -0.01032 168 3PZ -0.10734 -0.04599 -0.00937 0.22751 0.18373 169 4XX -0.00264 -0.00224 0.00403 0.00065 0.00684 170 4YY 0.01056 0.00414 0.00779 -0.00549 -0.00082 171 4ZZ 0.00294 -0.00243 0.00105 0.00541 -0.00226 172 4XY 0.00020 0.00469 -0.00161 0.00505 0.00151 173 4XZ -0.00352 -0.00013 0.00052 0.00187 0.00372 174 4YZ -0.00564 -0.00248 0.00298 0.01064 0.00814 175 23 O 1S -0.01460 0.00024 0.01968 -0.00494 0.00539 176 2S 0.02446 -0.00024 -0.03615 0.01250 -0.01105 177 2PX 0.06723 -0.06200 0.08237 -0.17166 0.08923 178 2PY 0.18740 0.11056 -0.12507 -0.08898 0.01448 179 2PZ 0.15842 0.07137 -0.00805 -0.30829 0.24468 180 3S 0.08189 -0.02783 -0.10087 0.02423 -0.02387 181 3PX 0.05700 -0.04664 0.05970 -0.14067 0.06325 182 3PY 0.12179 0.08133 -0.08703 -0.06952 0.01032 183 3PZ 0.10734 0.04599 -0.00937 -0.22751 0.18373 184 4XX 0.00264 0.00224 0.00403 -0.00065 0.00684 185 4YY -0.01056 -0.00414 0.00779 0.00549 -0.00082 186 4ZZ -0.00294 0.00243 0.00105 -0.00541 -0.00226 187 4XY 0.00020 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 -- -0.23773 0.01200 0.08131 0.10153 0.10908 1 1 C 1S 0.01324 0.00029 -0.03487 -0.00240 0.01709 2 2S -0.01891 -0.00380 0.05887 0.00152 -0.02783 3 2PX 0.09116 0.00237 0.01840 0.02678 -0.00612 4 2PY 0.02478 -0.00014 0.08590 0.00017 -0.11038 5 2PZ 0.07909 -0.01526 -0.00389 -0.01282 0.01619 6 3S -0.12420 0.04181 0.45154 0.03250 -0.28066 7 3PX 0.03384 0.04679 0.03317 0.02747 0.06032 8 3PY 0.06334 -0.02107 0.22845 0.04478 -0.35735 9 3PZ 0.06407 0.08294 -0.01579 0.03978 -0.01124 10 4XX -0.00645 0.01976 -0.00090 -0.00867 -0.01022 11 4YY 0.00086 -0.00057 -0.01174 0.00127 0.01466 12 4ZZ 0.00844 -0.01896 0.00700 0.00612 -0.00215 13 4XY -0.00174 -0.00117 -0.00195 -0.00600 -0.00486 14 4XZ -0.00877 0.01410 0.00296 0.01164 0.00209 15 4YZ -0.00104 -0.00090 0.00306 0.00131 0.00587 16 2 H 1S 0.00616 -0.00245 -0.03960 0.00707 0.05093 17 2S 0.00252 0.00132 -0.57850 -0.02804 0.62074 18 3 C 1S -0.00441 -0.00112 -0.01246 0.02553 0.04713 19 2S 0.00597 0.00584 0.04216 -0.05780 -0.06530 20 2PX -0.13710 0.17606 0.06435 0.02110 -0.10043 21 2PY 0.00820 0.00398 0.02998 -0.02910 -0.10721 22 2PZ -0.20975 0.35684 -0.01253 -0.02464 0.07923 23 3S 0.06082 -0.01557 0.12311 -0.23761 -0.78792 24 3PX -0.11355 0.26301 0.13596 -0.00711 -0.23905 25 3PY 0.01588 0.00599 0.01952 -0.11938 -0.28985 26 3PZ -0.15277 0.48935 -0.04287 -0.01218 0.14003 27 4XX -0.00327 0.00060 0.00353 0.00512 0.00974 28 4YY 0.00056 0.00051 0.00242 -0.00514 -0.00097 29 4ZZ 0.00260 -0.00103 -0.00117 0.00437 -0.00147 30 4XY 0.00483 0.01003 -0.00789 0.00054 0.01340 31 4XZ -0.00164 0.00052 0.00039 -0.00134 -0.00374 32 4YZ 0.01069 0.02045 0.00394 0.00027 -0.00741 33 4 H 1S -0.01111 -0.00018 -0.01238 0.01981 0.06877 34 2S -0.01441 -0.01042 -0.30521 0.20692 0.97038 35 5 C 1S -0.00441 0.00112 -0.01246 0.02553 0.04713 36 2S 0.00597 -0.00584 0.04216 -0.05780 -0.06530 37 2PX -0.13710 -0.17606 0.06435 0.02110 -0.10043 38 2PY -0.00820 0.00398 -0.02998 0.02910 0.10721 39 2PZ -0.20975 -0.35684 -0.01253 -0.02464 0.07923 40 3S 0.06082 0.01557 0.12311 -0.23761 -0.78792 41 3PX -0.11355 -0.26301 0.13596 -0.00711 -0.23905 42 3PY -0.01588 0.00599 -0.01952 0.11938 0.28985 43 3PZ -0.15277 -0.48935 -0.04287 -0.01218 0.14003 44 4XX -0.00327 -0.00060 0.00353 0.00512 0.00974 45 4YY 0.00056 -0.00051 0.00242 -0.00514 -0.00097 46 4ZZ 0.00260 0.00103 -0.00117 0.00437 -0.00147 47 4XY -0.00483 0.01003 0.00789 -0.00054 -0.01340 48 4XZ -0.00164 -0.00052 0.00039 -0.00134 -0.00374 49 4YZ -0.01069 0.02045 -0.00394 -0.00027 0.00741 50 6 H 1S -0.01111 0.00018 -0.01238 0.01981 0.06877 51 2S -0.01441 0.01042 -0.30521 0.20692 0.97038 52 7 C 1S 0.01324 -0.00029 -0.03487 -0.00240 0.01709 53 2S -0.01891 0.00380 0.05887 0.00152 -0.02783 54 2PX 0.09116 -0.00237 0.01840 0.02678 -0.00612 55 2PY -0.02478 -0.00014 -0.08590 -0.00017 0.11038 56 2PZ 0.07909 0.01526 -0.00389 -0.01282 0.01619 57 3S -0.12420 -0.04181 0.45154 0.03250 -0.28066 58 3PX 0.03384 -0.04679 0.03317 0.02747 0.06032 59 3PY -0.06334 -0.02107 -0.22845 -0.04478 0.35735 60 3PZ 0.06407 -0.08294 -0.01579 0.03978 -0.01124 61 4XX -0.00645 -0.01976 -0.00090 -0.00867 -0.01022 62 4YY 0.00086 0.00057 -0.01174 0.00127 0.01466 63 4ZZ 0.00844 0.01896 0.00700 0.00612 -0.00215 64 4XY 0.00174 -0.00117 0.00195 0.00600 0.00486 65 4XZ -0.00877 -0.01410 0.00296 0.01164 0.00209 66 4YZ 0.00104 -0.00090 -0.00306 -0.00131 -0.00587 67 8 H 1S 0.00616 0.00245 -0.03960 0.00707 0.05093 68 2S 0.00252 -0.00132 -0.57850 -0.02804 0.62074 69 9 C 1S -0.01636 0.02886 -0.05288 0.01032 -0.01651 70 2S 0.03226 -0.04489 0.08254 -0.00420 0.02559 71 2PX 0.01457 -0.02443 -0.00511 0.17049 -0.02300 72 2PY 0.00157 -0.04450 0.05238 -0.02662 0.02308 73 2PZ -0.07776 0.08584 0.07683 -0.06246 0.06825 74 3S 0.08322 -0.30931 0.68867 -0.24894 0.32095 75 3PX 0.00087 -0.01521 0.03221 0.41451 -0.04656 76 3PY 0.00915 -0.07700 0.17002 -0.08785 0.18034 77 3PZ -0.06249 0.09054 0.20219 -0.08738 0.18911 78 4XX -0.00357 0.00598 -0.00979 0.00290 -0.00835 79 4YY 0.00213 0.00024 0.00276 0.00172 0.00361 80 4ZZ -0.00100 0.00011 -0.00307 -0.00293 0.00481 81 4XY 0.00051 -0.00127 -0.00277 -0.00872 -0.00405 82 4XZ 0.00028 -0.00524 -0.00636 -0.01244 -0.00483 83 4YZ -0.00061 0.00409 -0.00816 0.00007 0.00473 84 10 H 1S -0.01020 -0.00603 -0.04288 -0.04479 -0.02300 85 2S -0.03186 0.09629 -0.58014 -0.34938 -0.25410 86 11 H 1S -0.01951 0.03856 -0.00694 0.05797 0.00138 87 2S -0.02380 0.14108 -0.40794 0.72077 -0.26310 88 12 C 1S -0.01636 -0.02886 -0.05288 0.01032 -0.01651 89 2S 0.03226 0.04489 0.08254 -0.00420 0.02559 90 2PX 0.01457 0.02443 -0.00511 0.17049 -0.02300 91 2PY -0.00157 -0.04450 -0.05238 0.02662 -0.02308 92 2PZ -0.07776 -0.08584 0.07683 -0.06246 0.06825 93 3S 0.08322 0.30931 0.68867 -0.24894 0.32095 94 3PX 0.00087 0.01521 0.03221 0.41451 -0.04656 95 3PY -0.00915 -0.07700 -0.17002 0.08785 -0.18034 96 3PZ -0.06249 -0.09054 0.20219 -0.08738 0.18911 97 4XX -0.00357 -0.00598 -0.00979 0.00290 -0.00835 98 4YY 0.00213 -0.00024 0.00276 0.00172 0.00361 99 4ZZ -0.00100 -0.00011 -0.00307 -0.00293 0.00481 100 4XY -0.00051 -0.00127 0.00277 0.00872 0.00405 101 4XZ 0.00028 0.00524 -0.00636 -0.01244 -0.00483 102 4YZ 0.00061 0.00409 0.00816 -0.00007 -0.00473 103 13 H 1S -0.01020 0.00603 -0.04288 -0.04479 -0.02300 104 2S -0.03186 -0.09629 -0.58014 -0.34938 -0.25410 105 14 H 1S -0.01951 -0.03856 -0.00694 0.05797 0.00138 106 2S -0.02380 -0.14108 -0.40794 0.72077 -0.26310 107 15 C 1S 0.00269 0.00000 -0.03574 0.04820 -0.04231 108 2S -0.00783 0.00000 0.07473 -0.05814 0.08812 109 2PX -0.09442 0.00000 -0.05628 0.00751 -0.04009 110 2PY 0.00000 0.06183 0.00000 0.00000 0.00000 111 2PZ -0.08765 0.00000 0.11704 -0.17656 0.10504 112 3S -0.00754 0.00000 0.44985 -0.76726 0.58163 113 3PX -0.01665 0.00000 -0.20866 -0.00142 -0.17834 114 3PY 0.00000 0.10606 0.00000 0.00000 0.00000 115 3PZ 0.03052 0.00000 0.30861 -0.37742 0.27563 116 4XX 0.02148 0.00000 -0.01009 0.00427 -0.00151 117 4YY 0.00376 0.00000 -0.00052 -0.00175 -0.00460 118 4ZZ -0.02584 0.00000 -0.00210 0.00629 -0.00125 119 4XY 0.00000 -0.00501 0.00000 0.00000 0.00000 120 4XZ 0.00394 0.00000 -0.00716 0.00073 -0.00644 121 4YZ 0.00000 -0.00041 0.00000 0.00000 0.00000 122 16 C 1S 0.01157 -0.03304 -0.03215 -0.01446 0.00792 123 2S -0.02861 0.06080 0.06470 0.01413 -0.01563 124 2PX -0.09463 0.04065 0.01858 0.09800 0.03054 125 2PY -0.04384 0.06530 0.03154 0.02496 -0.00154 126 2PZ -0.07110 0.05309 -0.10093 -0.13336 -0.06468 127 3S -0.05026 0.29568 0.37803 0.30049 -0.01981 128 3PX 0.01460 -0.00440 0.07185 0.20851 0.05089 129 3PY -0.04358 0.10247 0.06939 0.08481 0.04359 130 3PZ -0.01735 0.01965 -0.27112 -0.31880 -0.10652 131 4XX -0.00827 -0.00706 0.00026 0.00913 0.00797 132 4YY -0.00059 0.00153 0.00183 -0.00234 -0.00179 133 4ZZ 0.01014 -0.00117 -0.01010 -0.01170 -0.00593 134 4XY -0.00010 0.00225 0.00452 -0.00440 -0.01138 135 4XZ -0.01272 0.00609 -0.00147 -0.00894 -0.00198 136 4YZ 0.00341 0.00173 0.00914 0.01100 0.00275 137 17 C 1S 0.01157 0.03304 -0.03215 -0.01446 0.00792 138 2S -0.02861 -0.06080 0.06470 0.01413 -0.01563 139 2PX -0.09463 -0.04065 0.01858 0.09800 0.03054 140 2PY 0.04384 0.06530 -0.03154 -0.02496 0.00154 141 2PZ -0.07110 -0.05309 -0.10093 -0.13336 -0.06468 142 3S -0.05026 -0.29568 0.37803 0.30049 -0.01981 143 3PX 0.01460 0.00440 0.07185 0.20851 0.05089 144 3PY 0.04358 0.10247 -0.06939 -0.08481 -0.04359 145 3PZ -0.01735 -0.01965 -0.27112 -0.31880 -0.10652 146 4XX -0.00827 0.00706 0.00026 0.00913 0.00797 147 4YY -0.00059 -0.00153 0.00183 -0.00234 -0.00179 148 4ZZ 0.01014 0.00117 -0.01010 -0.01170 -0.00593 149 4XY 0.00010 0.00225 -0.00452 0.00440 0.01138 150 4XZ -0.01272 -0.00609 -0.00147 -0.00894 -0.00198 151 4YZ -0.00341 0.00173 -0.00914 -0.01100 -0.00275 152 18 H 1S 0.11454 0.00000 -0.02888 0.03127 -0.00885 153 2S 0.15832 0.00000 -0.35374 0.22498 -0.35862 154 19 H 1S 0.03971 -0.00784 -0.04064 -0.04671 -0.01027 155 2S 0.08248 -0.14850 -0.61334 -0.59589 -0.13597 156 20 H 1S 0.03971 0.00784 -0.04064 -0.04671 -0.01027 157 2S 0.08248 0.14850 -0.61334 -0.59589 -0.13597 158 21 H 1S -0.12368 0.00000 -0.01176 0.03163 -0.01420 159 2S -0.20104 0.00000 -0.48934 0.80307 -0.55241 160 22 O 1S -0.00196 -0.01754 -0.01150 -0.01831 -0.01266 161 2S -0.00292 0.02684 0.02684 0.02076 0.03465 162 2PX 0.16102 0.04937 0.01896 0.09539 0.07263 163 2PY -0.02370 0.01019 0.01644 0.04933 0.02439 164 2PZ 0.24349 0.01779 0.01445 0.00422 -0.02068 165 3S 0.04945 0.18347 0.12818 0.24147 0.10804 166 3PX 0.12934 0.05806 0.04004 0.12400 0.09965 167 3PY -0.01027 0.02609 0.07949 0.08744 0.04971 168 3PZ 0.18121 0.01442 0.00696 0.04562 -0.04316 169 4XX 0.00250 -0.00910 0.00311 -0.00968 -0.00152 170 4YY -0.00447 -0.00361 0.00263 -0.00339 0.00501 171 4ZZ -0.00445 -0.00442 -0.00268 -0.00925 -0.00063 172 4XY 0.00549 0.00285 -0.00086 -0.00226 -0.00094 173 4XZ 0.00255 0.00085 -0.00973 0.00141 -0.00569 174 4YZ 0.00685 0.00020 0.00065 -0.00468 0.00231 175 23 O 1S -0.00196 0.01754 -0.01150 -0.01831 -0.01266 176 2S -0.00292 -0.02684 0.02684 0.02076 0.03465 177 2PX 0.16102 -0.04937 0.01896 0.09539 0.07263 178 2PY 0.02370 0.01019 -0.01644 -0.04933 -0.02439 179 2PZ 0.24349 -0.01779 0.01445 0.00422 -0.02068 180 3S 0.04945 -0.18347 0.12818 0.24147 0.10804 181 3PX 0.12934 -0.05806 0.04004 0.12400 0.09965 182 3PY 0.01027 0.02609 -0.07949 -0.08744 -0.04971 183 3PZ 0.18121 -0.01441 0.00696 0.04562 -0.04316 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 -0.00065 0.00468 -0.00231 46 47 48 49 50 V V V V V Eigenvalues -- 0.13088 0.13592 0.14062 0.14499 0.15470 1 1 C 1S -0.00129 0.04068 0.03732 0.03298 -0.07154 2 2S -0.02318 -0.04158 -0.03360 -0.03698 0.07940 3 2PX 0.00640 0.02210 0.08396 0.00324 -0.02277 4 2PY 0.07735 0.00916 0.01359 -0.22467 0.03292 5 2PZ 0.02990 -0.05842 -0.01106 0.01569 0.01255 6 3S 0.28756 -0.69611 -0.66521 -0.75277 1.16989 7 3PX -0.14871 0.14770 0.26779 -0.02183 -0.00086 8 3PY 0.11896 0.07033 0.08305 -0.76006 0.12625 9 3PZ 0.04339 -0.02629 -0.11830 0.04231 0.04526 10 4XX 0.00876 -0.00456 -0.00431 0.00350 -0.00919 11 4YY -0.00756 0.00163 0.00262 0.00292 0.00056 12 4ZZ -0.00185 0.01023 0.00940 -0.00023 -0.00548 13 4XY -0.00833 0.00568 0.00976 0.00104 -0.00036 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 H 1S -0.03601 0.00978 0.01443 0.02398 -0.00148 17 2S -0.33185 0.19882 0.16846 1.17780 -0.58396 18 3 C 1S -0.03609 -0.00563 0.00092 0.01808 0.02669 19 2S 0.07192 -0.02072 -0.04161 -0.02660 -0.01574 20 2PX -0.04343 0.02991 0.11748 -0.09364 -0.03644 21 2PY 0.05936 0.01095 0.00403 -0.05034 -0.06720 22 2PZ -0.08251 -0.02328 0.02642 -0.00313 0.02915 23 3S 0.44198 0.21504 0.13899 -0.53526 -0.59987 24 3PX 0.09318 0.04785 0.13207 -0.31431 -0.03560 25 3PY 0.10613 0.08235 0.04053 0.13501 -0.28625 26 3PZ -0.20166 0.03179 -0.03833 0.06875 0.03198 27 4XX -0.00500 0.00157 -0.00056 -0.00022 0.00912 28 4YY 0.00133 -0.00222 -0.00465 -0.00738 0.00082 29 4ZZ 0.00149 -0.00482 -0.00187 0.00281 -0.00353 30 4XY -0.00326 -0.00133 -0.00780 -0.00201 -0.00096 31 4XZ -0.00217 0.00975 0.00836 -0.00027 -0.00391 32 4YZ -0.00350 0.00279 0.00012 -0.00121 0.00116 33 4 H 1S -0.02062 -0.02591 -0.03525 -0.00289 0.02658 34 2S -0.45448 -0.19993 -0.28750 0.47043 0.51423 35 5 C 1S 0.03609 -0.00563 0.00092 -0.01808 0.02669 36 2S -0.07192 -0.02072 -0.04161 0.02660 -0.01574 37 2PX 0.04343 0.02991 0.11748 0.09364 -0.03644 38 2PY 0.05936 -0.01095 -0.00403 -0.05034 0.06720 39 2PZ 0.08251 -0.02328 0.02642 0.00313 0.02915 40 3S -0.44198 0.21503 0.13899 0.53526 -0.59987 41 3PX -0.09318 0.04785 0.13207 0.31431 -0.03560 42 3PY 0.10613 -0.08235 -0.04053 0.13501 0.28625 43 3PZ 0.20166 0.03179 -0.03833 -0.06875 0.03198 44 4XX 0.00500 0.00157 -0.00056 0.00022 0.00912 45 4YY -0.00133 -0.00222 -0.00465 0.00738 0.00082 46 4ZZ -0.00149 -0.00482 -0.00187 -0.00281 -0.00353 47 4XY -0.00326 0.00133 0.00780 -0.00201 0.00096 48 4XZ 0.00217 0.00975 0.00836 0.00027 -0.00391 49 4YZ -0.00350 -0.00279 -0.00012 -0.00121 -0.00116 50 6 H 1S 0.02062 -0.02591 -0.03525 0.00289 0.02658 51 2S 0.45448 -0.19993 -0.28750 -0.47043 0.51423 52 7 C 1S 0.00129 0.04068 0.03732 -0.03298 -0.07154 53 2S 0.02318 -0.04158 -0.03360 0.03698 0.07940 54 2PX -0.00641 0.02210 0.08396 -0.00324 -0.02277 55 2PY 0.07735 -0.00916 -0.01359 -0.22467 -0.03292 56 2PZ -0.02990 -0.05842 -0.01106 -0.01569 0.01255 57 3S -0.28756 -0.69611 -0.66521 0.75277 1.16989 58 3PX 0.14871 0.14770 0.26779 0.02183 -0.00086 59 3PY 0.11896 -0.07033 -0.08305 -0.76006 -0.12625 60 3PZ -0.04339 -0.02629 -0.11830 -0.04231 0.04526 61 4XX -0.00876 -0.00456 -0.00431 -0.00350 -0.00919 62 4YY 0.00756 0.00163 0.00262 -0.00292 0.00056 63 4ZZ 0.00185 0.01023 0.00940 0.00023 -0.00548 64 4XY -0.00833 -0.00568 -0.00976 0.00104 0.00036 65 4XZ 0.00439 -0.00234 0.00630 0.00198 -0.00328 66 4YZ -0.00153 -0.00026 -0.00301 -0.00054 -0.00330 67 8 H 1S 0.03601 0.00978 0.01443 -0.02398 -0.00148 68 2S 0.33185 0.19882 0.16846 -1.17780 -0.58396 69 9 C 1S 0.00885 0.00643 -0.04234 0.03941 0.01218 70 2S -0.00612 -0.00489 0.03835 -0.01519 -0.00722 71 2PX 0.03860 -0.16844 0.03461 0.00846 -0.07291 72 2PY 0.02084 -0.03015 0.06086 -0.07646 0.00530 73 2PZ -0.01116 -0.15275 0.02173 -0.07418 0.06112 74 3S -0.15471 -0.21752 0.76986 -0.87562 -0.20993 75 3PX 0.19435 -0.45150 0.07738 0.03474 -0.27624 76 3PY -0.00429 -0.06215 0.23584 0.10003 -0.10327 77 3PZ -0.00055 -0.42769 -0.04255 -0.18822 0.24394 78 4XX 0.00096 0.00721 -0.00138 0.00464 -0.00325 79 4YY 0.00378 0.00386 0.00005 -0.00124 -0.00334 80 4ZZ -0.00290 -0.00839 -0.00788 0.00758 0.00891 81 4XY 0.00110 0.00715 0.00322 0.00045 0.00657 82 4XZ 0.00264 0.00180 -0.00446 0.00152 0.00581 83 4YZ -0.00209 0.00778 0.00228 -0.00015 -0.00753 84 10 H 1S 0.00844 0.04417 -0.01966 0.01281 0.02551 85 2S -0.08496 0.92928 -0.49083 0.42752 0.25058 86 11 H 1S -0.00511 -0.00639 0.00765 0.00714 -0.04548 87 2S 0.17785 -0.19430 -0.23782 0.43540 -0.39737 88 12 C 1S -0.00885 0.00643 -0.04234 -0.03941 0.01218 89 2S 0.00612 -0.00489 0.03835 0.01519 -0.00722 90 2PX -0.03860 -0.16844 0.03461 -0.00846 -0.07291 91 2PY 0.02084 0.03015 -0.06086 -0.07646 -0.00530 92 2PZ 0.01116 -0.15275 0.02173 0.07418 0.06112 93 3S 0.15471 -0.21752 0.76986 0.87562 -0.20993 94 3PX -0.19435 -0.45150 0.07738 -0.03474 -0.27624 95 3PY -0.00429 0.06215 -0.23584 0.10003 0.10327 96 3PZ 0.00055 -0.42769 -0.04255 0.18822 0.24394 97 4XX -0.00096 0.00721 -0.00138 -0.00464 -0.00325 98 4YY -0.00378 0.00386 0.00005 0.00124 -0.00334 99 4ZZ 0.00290 -0.00839 -0.00788 -0.00758 0.00891 100 4XY 0.00111 -0.00715 -0.00322 0.00045 -0.00657 101 4XZ -0.00264 0.00180 -0.00446 -0.00152 0.00581 102 4YZ -0.00209 -0.00778 -0.00228 -0.00015 0.00753 103 13 H 1S -0.00844 0.04417 -0.01966 -0.01281 0.02551 104 2S 0.08496 0.92928 -0.49083 -0.42752 0.25058 105 14 H 1S 0.00511 -0.00639 0.00765 -0.00714 -0.04548 106 2S -0.17785 -0.19430 -0.23782 -0.43540 -0.39737 107 15 C 1S 0.00000 -0.02004 0.02580 0.00000 0.07663 108 2S 0.00000 0.02816 -0.03384 0.00000 -0.11928 109 2PX 0.00000 0.03023 0.13590 0.00000 0.25214 110 2PY 0.37271 0.00000 0.00000 0.11625 0.00000 111 2PZ 0.00000 0.03241 0.07156 0.00000 0.08876 112 3S 0.00000 0.27048 -0.40194 0.00000 -1.21038 113 3PX 0.00000 0.18456 0.37407 0.00000 0.63704 114 3PY 0.93422 0.00000 0.00000 0.39647 0.00000 115 3PZ 0.00000 0.14007 0.13122 0.00000 0.17728 116 4XX 0.00000 0.00556 0.01466 0.00000 0.00786 117 4YY 0.00000 -0.01132 -0.01197 0.00000 0.00357 118 4ZZ 0.00000 -0.00059 0.00601 0.00000 0.00319 119 4XY -0.02387 0.00000 0.00000 -0.00496 0.00000 120 4XZ 0.00000 0.00233 -0.00331 0.00000 0.00024 121 4YZ 0.01532 0.00000 0.00000 0.00562 0.00000 122 16 C 1S -0.00741 -0.01200 0.03339 0.00517 0.02141 123 2S 0.03976 -0.01362 -0.06842 0.01686 -0.03883 124 2PX -0.17923 0.10273 0.22177 -0.04570 -0.01583 125 2PY 0.17195 0.03171 -0.05830 -0.04251 -0.00186 126 2PZ 0.05435 -0.16840 0.08908 0.07912 -0.08709 127 3S -0.12206 0.47709 -0.39058 -0.34006 -0.23515 128 3PX -0.30322 0.37304 0.51805 -0.11181 -0.13553 129 3PY 0.33975 0.14153 -0.14204 0.12735 -0.09979 130 3PZ -0.06759 -0.33576 0.29346 0.21647 -0.18512 131 4XX -0.00891 0.00488 0.01176 0.00467 0.00602 132 4YY 0.01448 -0.00607 -0.00510 -0.00331 -0.00804 133 4ZZ -0.00610 -0.00516 -0.00363 0.00173 0.00600 134 4XY -0.00657 -0.00760 -0.01574 -0.00408 0.00253 135 4XZ 0.00400 -0.00834 -0.01894 0.00301 0.00340 136 4YZ 0.00249 0.00366 -0.00626 0.00023 0.00592 137 17 C 1S 0.00741 -0.01200 0.03339 -0.00517 0.02141 138 2S -0.03976 -0.01362 -0.06842 -0.01686 -0.03883 139 2PX 0.17923 0.10273 0.22177 0.04570 -0.01583 140 2PY 0.17195 -0.03171 0.05830 -0.04251 0.00186 141 2PZ -0.05435 -0.16840 0.08908 -0.07912 -0.08709 142 3S 0.12206 0.47709 -0.39058 0.34006 -0.23515 143 3PX 0.30322 0.37304 0.51805 0.11181 -0.13553 144 3PY 0.33975 -0.14153 0.14204 0.12735 0.09979 145 3PZ 0.06759 -0.33576 0.29346 -0.21647 -0.18512 146 4XX 0.00891 0.00488 0.01176 -0.00467 0.00602 147 4YY -0.01448 -0.00607 -0.00510 0.00331 -0.00804 148 4ZZ 0.00610 -0.00516 -0.00363 -0.00173 0.00600 149 4XY -0.00657 0.00760 0.01574 -0.00408 -0.00253 150 4XZ -0.00400 -0.00834 -0.01894 -0.00301 0.00340 151 4YZ 0.00249 -0.00366 0.00626 0.00023 -0.00592 152 18 H 1S 0.00000 0.03464 0.05753 0.00000 0.05317 153 2S 0.00000 0.14086 0.75109 0.00000 1.47477 154 19 H 1S -0.04084 -0.03742 0.01000 -0.00619 0.00695 155 2S -0.25106 -0.70582 0.60773 0.31962 -0.08999 156 20 H 1S 0.04084 -0.03742 0.01000 0.00619 0.00695 157 2S 0.25106 -0.70582 0.60773 -0.31962 -0.08999 158 21 H 1S 0.00000 -0.00707 0.02566 0.00000 0.01117 159 2S 0.00000 -0.32102 -0.03279 0.00000 0.17283 160 22 O 1S -0.07264 -0.01768 -0.03567 -0.02780 -0.01371 161 2S 0.10749 0.03151 0.05638 0.04521 0.01735 162 2PX -0.02204 0.08745 0.11381 -0.01760 0.00340 163 2PY 0.07915 0.00833 0.03261 0.01660 0.01491 164 2PZ 0.07903 -0.07028 -0.12716 0.05645 0.01792 165 3S 0.84198 0.19245 0.39984 0.33437 0.15428 166 3PX -0.07077 0.14601 0.16386 -0.03198 -0.05338 167 3PY 0.19681 0.04458 0.06065 0.08357 0.03566 168 3PZ 0.12819 -0.09930 -0.21996 0.09238 0.01437 169 4XX -0.03527 -0.00429 -0.01326 -0.00661 -0.01095 170 4YY -0.01253 -0.00068 -0.00564 -0.00447 -0.00648 171 4ZZ -0.02582 -0.00475 -0.01561 -0.00992 -0.00165 172 4XY 0.00462 0.00009 0.00696 -0.00234 0.00562 173 4XZ 0.01079 -0.00155 0.00485 0.00025 0.00453 174 4YZ 0.00149 0.00121 0.00472 0.00425 0.00156 175 23 O 1S 0.07264 -0.01768 -0.03567 0.02780 -0.01371 176 2S -0.10749 0.03151 0.05638 -0.04521 0.01735 177 2PX 0.02204 0.08745 0.11381 0.01760 0.00340 178 2PY 0.07915 -0.00833 -0.03261 0.01660 -0.01491 179 2PZ -0.07903 -0.07028 -0.12716 -0.05645 0.01792 180 3S -0.84198 0.19245 0.39984 -0.33437 0.15428 181 3PX 0.07077 0.14601 0.16386 0.03198 -0.05338 182 3PY 0.19681 -0.04458 -0.06065 0.08357 -0.03566 183 3PZ -0.12819 -0.09930 -0.21996 -0.09238 0.01437 184 4XX 0.03527 -0.00429 -0.01326 0.00661 -0.01095 185 4YY 0.01253 -0.00068 -0.00564 0.00447 -0.00648 186 4ZZ 0.02582 -0.00475 -0.01561 0.00992 -0.00165 187 4XY 0.00462 -0.00009 -0.00696 -0.00234 -0.00562 188 4XZ -0.01079 -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 0.05806 -0.01605 -0.01389 0.05306 2 2S 0.05636 -0.06593 0.03066 0.00160 -0.09870 3 2PX 0.08114 -0.05052 0.08050 0.11496 0.00783 4 2PY -0.01716 -0.02187 0.02430 -0.07849 -0.11588 5 2PZ -0.05167 -0.09712 0.00041 0.24680 -0.00200 6 3S -0.09062 -0.97447 0.17417 0.28046 -0.64891 7 3PX 0.17522 -0.18906 0.14394 0.34831 -0.03885 8 3PY 0.19715 -0.18797 0.20132 -0.46344 -0.71105 9 3PZ -0.28810 -0.33936 0.28009 0.90977 0.05737 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 -0.00490 0.00975 0.00940 0.00236 16 2 H 1S 0.01355 -0.00705 -0.00661 0.01248 0.05380 17 2S -0.11963 0.50181 -0.26862 0.39254 1.07637 18 3 C 1S 0.06953 -0.02198 0.04209 -0.00443 -0.04019 19 2S -0.11204 0.06160 -0.07065 0.03045 0.09627 20 2PX -0.04986 -0.06189 -0.05764 0.03682 0.06608 21 2PY -0.06487 0.02869 -0.04977 0.03872 0.02155 22 2PZ 0.05658 0.00278 -0.06507 -0.06590 -0.02785 23 3S -0.87598 0.28523 -0.40467 0.09304 0.25633 24 3PX -0.46620 -0.10790 -0.31211 0.14021 0.47293 25 3PY -0.31768 0.17455 -0.22675 0.12013 0.37563 26 3PZ 0.26533 0.08555 0.04621 -0.23577 -0.21461 27 4XX 0.00194 -0.00521 0.00558 -0.00092 0.00324 28 4YY 0.01051 0.00707 0.00580 -0.00001 -0.00974 29 4ZZ 0.00212 0.00152 0.00024 0.00595 0.00159 30 4XY -0.00383 0.00516 -0.00447 0.00662 0.00551 31 4XZ -0.00400 -0.00049 -0.00154 -0.00977 0.00030 32 4YZ 0.00278 -0.00741 -0.00140 0.01307 -0.00280 33 4 H 1S 0.04307 0.01239 0.03500 0.00996 -0.01040 34 2S 1.08979 -0.07887 0.63202 -0.35205 -0.81315 35 5 C 1S -0.06953 -0.02198 -0.04209 -0.00443 0.04019 36 2S 0.11204 0.06160 0.07065 0.03045 -0.09627 37 2PX 0.04986 -0.06189 0.05764 0.03682 -0.06608 38 2PY -0.06487 -0.02869 -0.04977 -0.03872 0.02155 39 2PZ -0.05658 0.00278 0.06507 -0.06590 0.02785 40 3S 0.87598 0.28523 0.40467 0.09304 -0.25633 41 3PX 0.46620 -0.10790 0.31211 0.14021 -0.47293 42 3PY -0.31768 -0.17455 -0.22675 -0.12013 0.37563 43 3PZ -0.26533 0.08555 -0.04621 -0.23578 0.21461 44 4XX -0.00194 -0.00521 -0.00558 -0.00092 -0.00324 45 4YY -0.01051 0.00707 -0.00580 -0.00001 0.00974 46 4ZZ -0.00212 0.00152 -0.00024 0.00595 -0.00159 47 4XY -0.00383 -0.00516 -0.00447 -0.00662 0.00551 48 4XZ 0.00400 -0.00049 0.00154 -0.00977 -0.00030 49 4YZ 0.00278 0.00741 -0.00140 -0.01307 -0.00280 50 6 H 1S -0.04307 0.01239 -0.03500 0.00996 0.01040 51 2S -1.08979 -0.07886 -0.63202 -0.35205 0.81315 52 7 C 1S 0.01122 0.05806 0.01605 -0.01389 -0.05306 53 2S -0.05636 -0.06593 -0.03066 0.00160 0.09870 54 2PX -0.08114 -0.05052 -0.08050 0.11496 -0.00783 55 2PY -0.01716 0.02187 0.02430 0.07849 -0.11588 56 2PZ 0.05167 -0.09712 -0.00041 0.24680 0.00200 57 3S 0.09062 -0.97447 -0.17417 0.28046 0.64891 58 3PX -0.17522 -0.18906 -0.14394 0.34831 0.03885 59 3PY 0.19715 0.18797 0.20132 0.46344 -0.71105 60 3PZ 0.28810 -0.33936 -0.28009 0.90977 -0.05737 61 4XX 0.00504 0.00787 0.00951 0.00446 -0.00100 62 4YY -0.00571 -0.00292 -0.00107 0.00045 0.00098 63 4ZZ -0.00015 0.00414 -0.00581 -0.00912 -0.00683 64 4XY 0.00199 0.00782 0.00769 -0.00477 -0.00274 65 4XZ -0.00643 -0.00181 -0.00638 0.00619 -0.00337 66 4YZ -0.01275 0.00490 0.00975 -0.00940 0.00236 67 8 H 1S -0.01355 -0.00705 0.00661 0.01248 -0.05380 68 2S 0.11963 0.50181 0.26862 0.39254 -1.07637 69 9 C 1S -0.08943 -0.04018 0.05634 0.04731 -0.06100 70 2S 0.08253 0.02827 -0.04249 -0.04769 0.07917 71 2PX 0.04166 0.07487 0.03925 0.02417 0.03389 72 2PY -0.05815 0.05654 0.06935 -0.06382 0.01560 73 2PZ 0.06924 -0.02188 -0.04426 0.11622 0.04129 74 3S 1.68691 0.78153 -1.04473 -0.89226 0.77427 75 3PX 0.13464 0.20904 0.04377 -0.05866 0.14058 76 3PY -0.42834 0.29056 0.25432 -0.24545 0.16492 77 3PZ 0.14852 -0.22222 -0.05112 0.61349 0.21080 78 4XX -0.00126 0.00552 -0.00068 -0.00726 -0.00147 79 4YY -0.01597 0.00003 0.01413 -0.00018 -0.00931 80 4ZZ 0.00306 -0.01382 0.00001 0.01419 -0.00805 81 4XY 0.00204 -0.00501 0.00286 0.00617 0.00099 82 4XZ -0.00375 0.00473 -0.00542 -0.00661 -0.00220 83 4YZ 0.00292 0.00982 -0.00082 -0.01390 0.00366 84 10 H 1S -0.01521 0.01045 -0.01782 -0.04574 -0.02974 85 2S -0.72193 -0.44683 0.19869 -0.03101 -0.67663 86 11 H 1S 0.01289 0.01974 0.01446 -0.03352 -0.01349 87 2S -0.37019 -0.02976 0.42629 0.08655 -0.35787 88 12 C 1S 0.08943 -0.04018 -0.05634 0.04731 0.06100 89 2S -0.08253 0.02827 0.04249 -0.04769 -0.07917 90 2PX -0.04166 0.07487 -0.03925 0.02417 -0.03389 91 2PY -0.05815 -0.05654 0.06935 0.06382 0.01560 92 2PZ -0.06924 -0.02188 0.04426 0.11622 -0.04129 93 3S -1.68691 0.78153 1.04473 -0.89226 -0.77427 94 3PX -0.13464 0.20904 -0.04377 -0.05866 -0.14058 95 3PY -0.42834 -0.29056 0.25432 0.24545 0.16492 96 3PZ -0.14852 -0.22222 0.05112 0.61349 -0.21080 97 4XX 0.00126 0.00552 0.00068 -0.00726 0.00147 98 4YY 0.01597 0.00003 -0.01413 -0.00018 0.00931 99 4ZZ -0.00306 -0.01382 -0.00001 0.01419 0.00805 100 4XY 0.00204 0.00501 0.00286 -0.00617 0.00099 101 4XZ 0.00375 0.00473 0.00542 -0.00661 0.00220 102 4YZ 0.00292 -0.00982 -0.00082 0.01390 0.00366 103 13 H 1S 0.01521 0.01045 0.01782 -0.04574 0.02974 104 2S 0.72193 -0.44683 -0.19869 -0.03101 0.67663 105 14 H 1S -0.01289 0.01974 -0.01446 -0.03352 0.01349 106 2S 0.37019 -0.02976 -0.42629 0.08655 0.35787 107 15 C 1S 0.00000 -0.00063 0.00000 -0.06642 0.00000 108 2S 0.00000 -0.00801 0.00000 0.13189 0.00000 109 2PX 0.00000 0.27872 0.00000 0.20334 0.00000 110 2PY 0.13811 0.00000 -0.00358 0.00000 0.02677 111 2PZ 0.00000 0.06939 0.00000 -0.05091 0.00000 112 3S 0.00000 -0.16660 0.00000 0.73574 0.00000 113 3PX 0.00000 0.77579 0.00000 0.62855 0.00000 114 3PY 0.26807 0.00000 0.17619 0.00000 -0.04730 115 3PZ 0.00000 0.14763 0.00000 -0.16714 0.00000 116 4XX 0.00000 -0.00059 0.00000 0.00507 0.00000 117 4YY 0.00000 0.00255 0.00000 -0.00962 0.00000 118 4ZZ 0.00000 -0.00100 0.00000 0.00263 0.00000 119 4XY -0.00851 0.00000 -0.00151 0.00000 -0.00525 120 4XZ 0.00000 0.00894 0.00000 0.01648 0.00000 121 4YZ 0.00818 0.00000 0.00413 0.00000 0.00040 122 16 C 1S 0.00587 -0.03726 -0.07997 -0.03356 -0.05051 123 2S 0.00004 0.05529 0.08690 0.03770 0.08967 124 2PX -0.04567 -0.10671 0.04046 0.07568 0.03256 125 2PY 0.07426 0.02981 -0.03736 0.07175 0.00647 126 2PZ 0.00245 -0.02227 -0.16862 0.00724 -0.10590 127 3S -0.07221 0.55962 1.47948 0.69649 0.56856 128 3PX -0.13786 -0.33859 0.22754 0.22365 0.13735 129 3PY 0.17683 0.27356 -0.33935 0.34146 0.23039 130 3PZ 0.12887 -0.04980 -0.63606 -0.04422 -0.53057 131 4XX 0.00516 -0.00821 -0.00123 -0.01018 -0.00689 132 4YY 0.00773 0.01237 -0.01307 0.00258 -0.00878 133 4ZZ -0.00506 -0.00218 -0.00385 0.00533 -0.00242 134 4XY -0.00292 0.00986 0.00107 -0.02074 -0.00099 135 4XZ 0.00033 0.00545 0.00165 0.00233 -0.00202 136 4YZ -0.00144 -0.00733 -0.00439 -0.00935 -0.00405 137 17 C 1S -0.00587 -0.03726 0.07997 -0.03356 0.05051 138 2S -0.00004 0.05529 -0.08690 0.03770 -0.08967 139 2PX 0.04567 -0.10671 -0.04046 0.07568 -0.03256 140 2PY 0.07426 -0.02981 -0.03736 -0.07175 0.00647 141 2PZ -0.00245 -0.02227 0.16862 0.00724 0.10590 142 3S 0.07221 0.55962 -1.47948 0.69649 -0.56856 143 3PX 0.13786 -0.33859 -0.22754 0.22365 -0.13735 144 3PY 0.17683 -0.27356 -0.33935 -0.34146 0.23039 145 3PZ -0.12887 -0.04980 0.63606 -0.04422 0.53057 146 4XX -0.00516 -0.00821 0.00123 -0.01018 0.00689 147 4YY -0.00773 0.01237 0.01307 0.00258 0.00878 148 4ZZ 0.00506 -0.00218 0.00385 0.00533 0.00242 149 4XY -0.00292 -0.00986 0.00107 0.02074 -0.00099 150 4XZ -0.00033 0.00545 -0.00165 0.00233 0.00202 151 4YZ -0.00144 0.00733 -0.00439 0.00935 -0.00405 152 18 H 1S 0.00000 0.01569 0.00000 0.02774 0.00000 153 2S 0.00000 1.05105 0.00000 0.28942 0.00000 154 19 H 1S -0.02124 -0.02108 -0.02922 0.02590 -0.03406 155 2S -0.03269 -0.47068 -1.12419 -0.31741 -0.90735 156 20 H 1S 0.02124 -0.02108 0.02922 0.02590 0.03406 157 2S 0.03269 -0.47068 1.12419 -0.31741 0.90735 158 21 H 1S 0.00000 -0.01908 0.00000 0.00127 0.00000 159 2S 0.00000 -0.35933 0.00000 -0.35691 0.00000 160 22 O 1S -0.01855 0.04383 -0.00130 0.03506 0.00265 161 2S 0.00558 -0.06941 -0.00326 -0.03548 0.00545 162 2PX -0.04608 -0.12675 -0.01374 0.01271 0.00558 163 2PY 0.03562 -0.07366 0.03991 -0.10467 0.01542 164 2PZ 0.00388 0.01913 0.00856 -0.05735 -0.02364 165 3S 0.30500 -0.57124 0.02204 -0.49942 -0.09147 166 3PX -0.01690 -0.27254 -0.07363 -0.00514 -0.02404 167 3PY 0.05865 -0.17134 0.07196 -0.22822 -0.01903 168 3PZ 0.02525 0.04358 -0.01422 -0.10267 -0.06069 169 4XX -0.01300 0.00549 -0.00622 0.01608 -0.00183 170 4YY -0.01102 0.01010 0.00273 0.01494 0.00181 171 4ZZ -0.01287 0.01539 -0.00514 0.01558 0.00719 172 4XY 0.00238 -0.00109 -0.00425 -0.00734 -0.00075 173 4XZ 0.00698 0.00337 0.00381 0.00331 0.00581 174 4YZ -0.00365 0.00302 0.00539 0.00877 -0.00122 175 23 O 1S 0.01855 0.04383 0.00130 0.03506 -0.00265 176 2S -0.00558 -0.06941 0.00326 -0.03548 -0.00545 177 2PX 0.04608 -0.12675 0.01374 0.01271 -0.00558 178 2PY 0.03562 0.07366 0.03991 0.10467 0.01542 179 2PZ -0.00388 0.01913 -0.00856 -0.05735 0.02364 180 3S -0.30500 -0.57124 -0.02204 -0.49942 0.09147 181 3PX 0.01690 -0.27254 0.07363 -0.00514 0.02404 182 3PY 0.05865 0.17134 0.07196 0.22822 -0.01903 183 3PZ -0.02525 0.04358 0.01422 -0.10267 0.06069 184 4XX 0.01300 0.00549 0.00622 0.01608 0.00183 185 4YY 0.01102 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 -- 0.21067 0.22024 0.22365 0.22763 0.23991 1 1 C 1S 0.01376 0.03549 -0.05126 -0.00098 0.04626 2 2S -0.01078 -0.04201 0.04386 -0.00647 -0.04050 3 2PX 0.16952 -0.20234 -0.07166 0.03048 0.03149 4 2PY 0.18687 0.11662 -0.01712 -0.00201 0.00489 5 2PZ -0.03425 0.11376 -0.11271 -0.00373 -0.03103 6 3S -0.20618 -0.63952 0.93486 0.02375 -1.08668 7 3PX 0.66405 -0.87052 -0.54120 -0.20295 0.13466 8 3PY 0.78272 0.56661 -0.07951 -0.04733 -0.07635 9 3PZ -0.16239 0.44444 -0.27758 -0.06879 0.00240 10 4XX 0.00431 0.00748 -0.01316 -0.00265 0.00914 11 4YY -0.00449 -0.00349 0.00505 -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 -0.00088 0.01651 0.00124 15 4YZ -0.00250 0.01086 -0.00541 0.00185 0.00954 16 2 H 1S -0.03762 -0.02221 0.01552 -0.01985 -0.10531 17 2S -0.85384 -0.33844 -0.21219 -0.00636 0.16520 18 3 C 1S 0.03033 -0.04420 0.00890 -0.00418 0.00421 19 2S -0.05251 0.01621 -0.05306 -0.00779 -0.01477 20 2PX -0.08557 -0.14155 0.06783 0.05284 -0.09261 21 2PY -0.12495 0.07153 0.03956 -0.03473 0.03035 22 2PZ 0.00985 0.11937 -0.01750 0.01036 0.07442 23 3S -0.73313 0.99226 0.06036 0.31279 -0.23527 24 3PX -0.20301 -0.64042 0.16082 0.06036 -0.47647 25 3PY -0.43592 0.32732 -0.01421 -0.17263 0.13970 26 3PZ 0.05847 0.36196 -0.00973 -0.06032 0.29355 27 4XX -0.01173 -0.00776 0.00915 0.00199 -0.00485 28 4YY 0.00372 0.00135 -0.01060 -0.00452 0.00436 29 4ZZ 0.00614 -0.00449 -0.00214 0.00370 -0.00356 30 4XY -0.00881 0.02135 -0.00809 0.00189 -0.00545 31 4XZ 0.00466 0.01336 -0.00351 -0.00366 0.00600 32 4YZ 0.00818 -0.01215 -0.00491 0.00164 0.00396 33 4 H 1S -0.03622 0.04022 0.00833 0.01683 -0.02731 34 2S 0.76278 0.22124 -0.15710 -0.05555 0.44612 35 5 C 1S 0.03033 -0.04420 0.00890 0.00418 -0.00421 36 2S -0.05251 0.01621 -0.05306 0.00779 0.01477 37 2PX -0.08557 -0.14155 0.06783 -0.05284 0.09261 38 2PY 0.12495 -0.07153 -0.03956 -0.03473 0.03035 39 2PZ 0.00985 0.11937 -0.01750 -0.01036 -0.07442 40 3S -0.73313 0.99226 0.06036 -0.31279 0.23527 41 3PX -0.20301 -0.64042 0.16082 -0.06036 0.47647 42 3PY 0.43592 -0.32732 0.01421 -0.17263 0.13970 43 3PZ 0.05847 0.36196 -0.00973 0.06032 -0.29355 44 4XX -0.01173 -0.00776 0.00915 -0.00199 0.00485 45 4YY 0.00372 0.00135 -0.01060 0.00452 -0.00436 46 4ZZ 0.00614 -0.00449 -0.00214 -0.00370 0.00356 47 4XY 0.00881 -0.02135 0.00809 0.00189 -0.00545 48 4XZ 0.00466 0.01336 -0.00351 0.00366 -0.00600 49 4YZ -0.00818 0.01215 0.00491 0.00164 0.00396 50 6 H 1S -0.03622 0.04022 0.00833 -0.01683 0.02731 51 2S 0.76278 0.22124 -0.15710 0.05555 -0.44612 52 7 C 1S 0.01376 0.03549 -0.05126 0.00098 -0.04626 53 2S -0.01078 -0.04201 0.04386 0.00647 0.04050 54 2PX 0.16952 -0.20234 -0.07166 -0.03048 -0.03149 55 2PY -0.18687 -0.11662 0.01712 -0.00201 0.00489 56 2PZ -0.03425 0.11376 -0.11271 0.00373 0.03103 57 3S -0.20618 -0.63952 0.93486 -0.02376 1.08668 58 3PX 0.66405 -0.87052 -0.54120 0.20295 -0.13466 59 3PY -0.78272 -0.56661 0.07951 -0.04733 -0.07635 60 3PZ -0.16239 0.44444 -0.27758 0.06879 -0.00240 61 4XX 0.00431 0.00748 -0.01316 0.00265 -0.00914 62 4YY -0.00449 -0.00349 0.00505 0.00361 0.01960 63 4ZZ 0.00048 0.00105 -0.00212 -0.00515 -0.01587 64 4XY -0.00400 0.01017 0.00493 -0.00719 -0.00629 65 4XZ 0.00528 -0.00713 -0.00088 -0.01651 -0.00124 66 4YZ 0.00250 -0.01086 0.00541 0.00185 0.00954 67 8 H 1S -0.03762 -0.02221 0.01552 0.01985 0.10531 68 2S -0.85384 -0.33844 -0.21219 0.00636 -0.16520 69 9 C 1S -0.00910 -0.01065 0.02794 0.02010 0.02517 70 2S -0.00508 0.01369 -0.03428 -0.02165 -0.02420 71 2PX 0.02250 -0.01487 0.08082 0.30115 -0.07454 72 2PY 0.01223 -0.00291 -0.03352 0.05530 0.30706 73 2PZ -0.05357 0.05624 -0.06419 -0.01102 -0.02133 74 3S 0.19313 0.10882 -0.52388 -0.36375 -0.46578 75 3PX -0.05021 0.03584 0.36781 1.24002 -0.29181 76 3PY -0.05504 -0.06382 -0.13956 0.26209 1.26378 77 3PZ -0.39935 0.05176 -0.07941 0.01993 -0.08605 78 4XX 0.01386 0.00041 0.00323 -0.00172 -0.00768 79 4YY -0.00231 0.00343 -0.00259 0.00617 0.02359 80 4ZZ -0.01403 -0.00703 0.00421 -0.00211 -0.01338 81 4XY 0.00564 -0.00460 -0.01591 0.00816 -0.00247 82 4XZ -0.00540 0.01091 -0.00327 -0.00380 -0.00455 83 4YZ -0.00089 -0.01460 0.00852 -0.00052 -0.00087 84 10 H 1S 0.00806 0.00197 -0.01778 -0.04135 -0.04741 85 2S 0.11508 -0.08331 0.01587 -1.11082 -0.09635 86 11 H 1S 0.03701 -0.05274 0.06481 0.03424 -0.02969 87 2S 0.15344 -0.24837 0.75053 1.25097 -0.64012 88 12 C 1S -0.00910 -0.01065 0.02794 -0.02010 -0.02517 89 2S -0.00508 0.01369 -0.03428 0.02165 0.02420 90 2PX 0.02250 -0.01487 0.08082 -0.30115 0.07454 91 2PY -0.01223 0.00291 0.03352 0.05530 0.30706 92 2PZ -0.05357 0.05624 -0.06419 0.01102 0.02133 93 3S 0.19313 0.10882 -0.52388 0.36375 0.46578 94 3PX -0.05021 0.03584 0.36781 -1.24002 0.29181 95 3PY 0.05504 0.06382 0.13956 0.26209 1.26378 96 3PZ -0.39935 0.05176 -0.07941 -0.01993 0.08605 97 4XX 0.01386 0.00041 0.00323 0.00172 0.00768 98 4YY -0.00231 0.00343 -0.00259 -0.00617 -0.02359 99 4ZZ -0.01403 -0.00703 0.00421 0.00211 0.01338 100 4XY -0.00564 0.00460 0.01591 0.00816 -0.00247 101 4XZ -0.00540 0.01091 -0.00327 0.00380 0.00455 102 4YZ 0.00089 0.01460 -0.00852 -0.00052 -0.00087 103 13 H 1S 0.00806 0.00197 -0.01778 0.04135 0.04741 104 2S 0.11508 -0.08331 0.01587 1.11082 0.09635 105 14 H 1S 0.03701 -0.05274 0.06481 -0.03424 0.02969 106 2S 0.15344 -0.24837 0.75053 -1.25097 0.64012 107 15 C 1S -0.06735 -0.04069 -0.08926 0.00000 0.00000 108 2S 0.09638 0.04927 0.10905 0.00000 0.00000 109 2PX 0.04172 0.06597 0.09921 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 -0.08471 0.07987 111 2PZ -0.08319 -0.17501 0.19107 0.00000 0.00000 112 3S 0.95235 0.53627 1.50948 0.00000 0.00000 113 3PX 0.32030 0.27945 0.49229 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 -0.14738 -0.24722 115 3PZ -0.23375 -0.62560 0.29183 0.00000 0.00000 116 4XX 0.00787 -0.00054 0.00998 0.00000 0.00000 117 4YY -0.01124 -0.01496 -0.01365 0.00000 0.00000 118 4ZZ -0.00283 0.01595 -0.00433 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.01157 -0.00585 120 4XZ 0.01880 0.00925 0.00651 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 -0.00655 -0.00396 122 16 C 1S -0.03483 0.02656 0.06181 0.03227 0.02295 123 2S 0.05133 -0.04768 -0.07711 -0.02789 -0.02242 124 2PX 0.02717 0.07563 -0.01061 0.10086 0.06202 125 2PY 0.01251 -0.05657 -0.11758 0.04454 0.20997 126 2PZ 0.10892 -0.03438 -0.07162 0.04460 0.06449 127 3S 0.60499 -0.40346 -1.05232 -0.70608 -0.44878 128 3PX 0.23415 0.27839 -0.20493 0.11659 0.28430 129 3PY 0.15405 -0.22236 -0.34460 0.17728 0.79036 130 3PZ 0.43009 -0.22193 -0.30499 0.13241 0.21978 131 4XX -0.00938 -0.00442 0.01599 0.00625 -0.00238 132 4YY 0.01265 0.00159 -0.00061 0.00662 0.01685 133 4ZZ -0.00055 0.00375 -0.00431 -0.00945 -0.01081 134 4XY -0.00006 -0.00635 -0.00212 0.00384 0.00190 135 4XZ -0.00612 -0.00561 0.00301 -0.00788 -0.00532 136 4YZ -0.01388 0.02186 0.01531 0.00019 0.00212 137 17 C 1S -0.03483 0.02656 0.06181 -0.03227 -0.02295 138 2S 0.05133 -0.04768 -0.07711 0.02789 0.02242 139 2PX 0.02717 0.07563 -0.01061 -0.10086 -0.06202 140 2PY -0.01251 0.05657 0.11758 0.04454 0.20997 141 2PZ 0.10892 -0.03438 -0.07162 -0.04460 -0.06449 142 3S 0.60499 -0.40346 -1.05232 0.70608 0.44878 143 3PX 0.23415 0.27839 -0.20493 -0.11659 -0.28430 144 3PY -0.15405 0.22236 0.34460 0.17728 0.79036 145 3PZ 0.43009 -0.22193 -0.30499 -0.13241 -0.21978 146 4XX -0.00938 -0.00442 0.01599 -0.00625 0.00238 147 4YY 0.01265 0.00159 -0.00061 -0.00662 -0.01685 148 4ZZ -0.00055 0.00375 -0.00431 0.00945 0.01081 149 4XY 0.00006 0.00635 0.00212 0.00384 0.00190 150 4XZ -0.00612 -0.00561 0.00301 0.00788 0.00532 151 4YZ 0.01388 -0.02186 -0.01531 0.00019 0.00212 152 18 H 1S 0.01895 0.01111 0.05976 0.00000 0.00000 153 2S -0.25134 -0.16273 0.05080 0.00000 0.00000 154 19 H 1S 0.00774 -0.04217 -0.05048 -0.01088 -0.03167 155 2S 0.13849 0.02970 0.19634 0.32494 0.01992 156 20 H 1S 0.00774 -0.04217 -0.05048 0.01088 0.03167 157 2S 0.13850 0.02970 0.19634 -0.32494 -0.01992 158 21 H 1S -0.01309 0.07106 -0.05266 0.00000 0.00000 159 2S -0.26545 0.47359 -1.33259 0.00000 0.00000 160 22 O 1S 0.03804 0.00962 0.00772 0.01644 0.00383 161 2S -0.04467 -0.03086 0.00267 -0.01870 0.00346 162 2PX -0.03311 0.09495 0.11278 -0.00959 0.01030 163 2PY -0.13430 -0.08295 -0.08274 -0.07119 -0.03794 164 2PZ -0.05988 -0.06021 -0.08680 0.03367 -0.00422 165 3S -0.54186 -0.07094 -0.16903 -0.23018 -0.14023 166 3PX -0.06041 0.26599 0.22718 -0.03595 0.05930 167 3PY -0.25388 -0.22005 -0.24424 -0.08881 -0.12002 168 3PZ -0.10635 -0.11728 -0.17634 0.03730 0.00277 169 4XX 0.01923 0.00086 -0.00146 0.01311 0.00048 170 4YY 0.01187 -0.00330 0.00153 0.00216 -0.00327 171 4ZZ 0.01469 -0.00446 0.01512 0.00807 0.00992 172 4XY -0.00175 -0.00792 0.00093 0.00166 0.01241 173 4XZ 0.00323 0.01125 0.00539 -0.00519 0.00481 174 4YZ 0.00587 -0.00437 -0.00096 0.00227 -0.00827 175 23 O 1S 0.03804 0.00962 0.00772 -0.01644 -0.00383 176 2S -0.04467 -0.03086 0.00267 0.01870 -0.00346 177 2PX -0.03311 0.09495 0.11278 0.00959 -0.01030 178 2PY 0.13430 0.08295 0.08274 -0.07119 -0.03794 179 2PZ -0.05988 -0.06021 -0.08680 -0.03367 0.00422 180 3S -0.54186 -0.07094 -0.16903 0.23018 0.14023 181 3PX -0.06041 0.26599 0.22718 0.03595 -0.05930 182 3PY 0.25388 0.22005 0.24424 -0.08881 -0.12002 183 3PZ -0.10635 -0.11728 -0.17634 -0.03730 -0.00277 184 4XX 0.01923 0.00086 -0.00146 -0.01311 -0.00048 185 4YY 0.01187 -0.00330 0.00153 -0.00216 0.00327 186 4ZZ 0.01469 -0.00446 0.01512 -0.00807 -0.00992 187 4XY 0.00175 0.00792 -0.00093 0.00166 0.01241 188 4XZ 0.00323 0.01125 0.00539 0.00519 -0.00481 189 4YZ -0.00587 0.00437 0.00096 0.00227 -0.00827 61 62 63 64 65 V V V V V Eigenvalues -- 0.24674 0.25522 0.28059 0.31710 0.34531 1 1 C 1S 0.03530 0.01850 -0.05736 0.02212 -0.03970 2 2S -0.02965 -0.02136 0.05964 -0.03814 0.02032 3 2PX -0.08052 0.00077 -0.06840 0.06950 0.20315 4 2PY 0.10931 0.01747 -0.09743 0.03974 -0.05519 5 2PZ 0.14309 -0.05571 0.04399 0.18153 0.16756 6 3S -0.65560 -0.43419 1.17797 -0.31001 1.08157 7 3PX -0.16322 -0.06841 -0.77981 0.35878 1.18223 8 3PY 0.50397 0.08993 -0.41929 -0.05254 -0.49741 9 3PZ 0.52302 -0.35687 0.33553 0.59419 0.65633 10 4XX 0.01123 -0.00331 -0.00214 0.02674 -0.00871 11 4YY -0.00160 -0.00659 0.00869 -0.00892 0.00649 12 4ZZ -0.00131 0.01042 -0.01213 -0.01421 -0.00076 13 4XY -0.00399 -0.01217 -0.02430 0.00902 0.00383 14 4XZ 0.00438 0.00343 -0.00790 0.00115 0.02045 15 4YZ 0.00479 -0.02211 0.00598 -0.00277 0.00412 16 2 H 1S -0.01268 -0.02915 0.03694 -0.03430 0.03491 17 2S -0.30220 -0.01480 0.12473 0.05002 0.12204 18 3 C 1S -0.02185 0.00544 -0.04919 0.02140 0.00738 19 2S -0.02003 -0.01931 0.07038 0.01362 -0.02072 20 2PX -0.10439 0.00856 -0.12047 -0.10914 0.10782 21 2PY 0.02132 -0.00268 -0.06022 0.10096 -0.11859 22 2PZ 0.01716 -0.01944 0.04243 -0.09362 -0.14201 23 3S 0.54107 -0.06688 1.36032 -1.10439 0.12504 24 3PX -0.43565 0.03428 -0.46213 -0.24715 0.81714 25 3PY 0.15751 0.09761 -1.03910 0.93194 -0.86345 26 3PZ 0.15444 0.05800 0.21886 -0.23385 -0.75599 27 4XX -0.01805 -0.00346 0.01221 -0.02007 0.00114 28 4YY -0.00102 -0.00133 -0.00652 0.01261 -0.01195 29 4ZZ 0.00695 0.00291 -0.00308 0.01003 0.00638 30 4XY 0.01640 -0.00175 -0.00353 -0.00316 0.00599 31 4XZ 0.00886 0.00168 -0.01576 -0.00057 -0.01115 32 4YZ -0.00095 -0.00299 0.00077 -0.00080 -0.00241 33 4 H 1S 0.00798 -0.01028 0.04895 -0.03231 0.05281 34 2S 0.18587 -0.03756 0.56795 -0.06993 -0.32748 35 5 C 1S -0.02185 -0.00544 0.04919 -0.02140 -0.00738 36 2S -0.02003 0.01931 -0.07038 -0.01362 0.02072 37 2PX -0.10439 -0.00856 0.12047 0.10914 -0.10782 38 2PY -0.02132 -0.00268 -0.06022 0.10096 -0.11859 39 2PZ 0.01716 0.01944 -0.04243 0.09362 0.14201 40 3S 0.54107 0.06688 -1.36032 1.10439 -0.12504 41 3PX -0.43565 -0.03428 0.46213 0.24715 -0.81714 42 3PY -0.15751 0.09761 -1.03910 0.93194 -0.86345 43 3PZ 0.15444 -0.05800 -0.21886 0.23385 0.75599 44 4XX -0.01805 0.00346 -0.01221 0.02007 -0.00114 45 4YY -0.00102 0.00133 0.00652 -0.01261 0.01195 46 4ZZ 0.00695 -0.00291 0.00308 -0.01003 -0.00638 47 4XY -0.01640 -0.00175 -0.00353 -0.00316 0.00599 48 4XZ 0.00886 -0.00168 0.01576 0.00057 0.01115 49 4YZ 0.00095 -0.00299 0.00077 -0.00080 -0.00241 50 6 H 1S 0.00798 0.01028 -0.04895 0.03231 -0.05281 51 2S 0.18587 0.03756 -0.56795 0.06993 0.32748 52 7 C 1S 0.03530 -0.01850 0.05736 -0.02212 0.03970 53 2S -0.02965 0.02136 -0.05964 0.03814 -0.02032 54 2PX -0.08052 -0.00077 0.06840 -0.06950 -0.20315 55 2PY -0.10931 0.01747 -0.09743 0.03974 -0.05519 56 2PZ 0.14309 0.05571 -0.04399 -0.18153 -0.16756 57 3S -0.65560 0.43419 -1.17797 0.31001 -1.08157 58 3PX -0.16322 0.06841 0.77981 -0.35878 -1.18223 59 3PY -0.50397 0.08993 -0.41929 -0.05254 -0.49741 60 3PZ 0.52302 0.35687 -0.33553 -0.59419 -0.65633 61 4XX 0.01123 0.00331 0.00214 -0.02674 0.00871 62 4YY -0.00160 0.00659 -0.00869 0.00892 -0.00649 63 4ZZ -0.00131 -0.01042 0.01213 0.01421 0.00076 64 4XY 0.00399 -0.01217 -0.02430 0.00902 0.00383 65 4XZ 0.00438 -0.00343 0.00790 -0.00115 -0.02045 66 4YZ -0.00479 -0.02211 0.00598 -0.00277 0.00412 67 8 H 1S -0.01268 0.02915 -0.03694 0.03430 -0.03491 68 2S -0.30220 0.01480 -0.12473 -0.05002 -0.12204 69 9 C 1S 0.03106 -0.03017 0.03879 0.00851 0.02960 70 2S -0.04248 0.02787 -0.01560 -0.02221 0.00050 71 2PX 0.03072 -0.01879 0.00357 0.04502 -0.09743 72 2PY -0.08712 -0.14407 -0.01788 -0.10494 -0.08574 73 2PZ -0.02815 -0.22466 0.13716 0.07952 0.08025 74 3S -0.60807 0.43739 -0.84572 -0.12766 -0.79714 75 3PX 0.24213 -0.08900 -0.00248 0.11836 -0.49258 76 3PY -0.25267 -0.69241 0.15839 -0.40510 -0.14904 77 3PZ -0.08368 -0.81202 0.80011 0.31193 0.78657 78 4XX 0.00354 0.00793 -0.00656 0.00178 -0.00485 79 4YY 0.00364 -0.01158 0.00085 -0.00651 -0.00389 80 4ZZ -0.00265 -0.00085 0.01142 0.00293 0.01195 81 4XY -0.01385 -0.00155 -0.00397 0.00293 0.00206 82 4XZ -0.00854 -0.00484 0.00400 -0.00161 -0.02359 83 4YZ -0.00966 -0.00646 0.00545 -0.00146 0.00123 84 10 H 1S -0.06374 0.02294 0.01604 -0.01005 -0.06528 85 2S 0.10006 0.70578 -0.09868 -0.13122 0.28710 86 11 H 1S 0.05355 0.03819 -0.03956 0.02261 0.03953 87 2S 0.61575 0.46187 -0.14890 0.23855 -0.30477 88 12 C 1S 0.03106 0.03017 -0.03879 -0.00851 -0.02960 89 2S -0.04248 -0.02787 0.01560 0.02221 -0.00050 90 2PX 0.03072 0.01879 -0.00357 -0.04502 0.09743 91 2PY 0.08712 -0.14407 -0.01788 -0.10494 -0.08574 92 2PZ -0.02815 0.22466 -0.13716 -0.07952 -0.08025 93 3S -0.60807 -0.43739 0.84572 0.12766 0.79714 94 3PX 0.24213 0.08900 0.00248 -0.11836 0.49258 95 3PY 0.25267 -0.69241 0.15839 -0.40510 -0.14904 96 3PZ -0.08368 0.81202 -0.80011 -0.31193 -0.78657 97 4XX 0.00354 -0.00793 0.00656 -0.00178 0.00485 98 4YY 0.00364 0.01158 -0.00085 0.00651 0.00389 99 4ZZ -0.00265 0.00085 -0.01142 -0.00293 -0.01195 100 4XY 0.01385 -0.00155 -0.00397 0.00293 0.00206 101 4XZ -0.00854 0.00484 -0.00400 0.00161 0.02359 102 4YZ 0.00966 -0.00646 0.00545 -0.00146 0.00123 103 13 H 1S -0.06374 -0.02294 -0.01604 0.01005 0.06528 104 2S 0.10006 -0.70578 0.09868 0.13122 -0.28710 105 14 H 1S 0.05355 -0.03819 0.03956 -0.02261 -0.03953 106 2S 0.61575 -0.46187 0.14890 -0.23855 0.30477 107 15 C 1S 0.04581 0.00000 0.00000 0.00000 0.00000 108 2S -0.07340 0.00000 0.00000 0.00000 0.00000 109 2PX -0.05125 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 -0.04766 -0.02374 -0.17807 0.18023 111 2PZ 0.32026 0.00000 0.00000 0.00000 0.00000 112 3S -0.50076 0.00000 0.00000 0.00000 0.00000 113 3PX -0.22150 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.46223 -0.50958 -0.75092 -0.01889 115 3PZ 1.04594 0.00000 0.00000 0.00000 0.00000 116 4XX -0.00428 0.00000 0.00000 0.00000 0.00000 117 4YY 0.01721 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.01703 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.01044 0.00488 0.00246 -0.01077 120 4XZ -0.01695 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 -0.00402 -0.00406 -0.01762 0.00893 122 16 C 1S -0.02600 0.05600 0.04360 -0.07629 0.01899 123 2S 0.05497 -0.08255 -0.04228 0.12021 -0.00610 124 2PX 0.01973 0.01361 -0.16549 -0.09747 0.20308 125 2PY 0.06237 0.24735 0.07207 0.14663 0.17277 126 2PZ 0.07722 -0.16187 -0.13555 0.18872 0.08361 127 3S 0.34867 -0.83179 -0.88935 1.11893 -0.38135 128 3PX 0.31887 0.12247 -0.82798 -0.20960 0.73732 129 3PY 0.02952 1.02238 0.42581 0.33119 0.86172 130 3PZ 0.14861 -0.52010 -0.59871 0.49218 0.22679 131 4XX -0.00664 -0.00574 -0.00263 -0.02641 0.00037 132 4YY -0.00141 0.01993 0.00769 0.00535 0.00981 133 4ZZ 0.00312 -0.01017 0.00326 0.01238 -0.01031 134 4XY 0.00562 0.00283 -0.00664 0.00051 -0.00479 135 4XZ -0.00434 -0.00449 0.00734 0.00907 -0.00832 136 4YZ -0.00543 -0.00502 -0.00097 0.00060 -0.00103 137 17 C 1S -0.02600 -0.05600 -0.04360 0.07629 -0.01899 138 2S 0.05497 0.08255 0.04228 -0.12021 0.00610 139 2PX 0.01973 -0.01361 0.16549 0.09747 -0.20308 140 2PY -0.06237 0.24735 0.07207 0.14663 0.17277 141 2PZ 0.07722 0.16187 0.13555 -0.18872 -0.08361 142 3S 0.34867 0.83179 0.88935 -1.11893 0.38135 143 3PX 0.31887 -0.12247 0.82798 0.20960 -0.73732 144 3PY -0.02952 1.02238 0.42581 0.33119 0.86172 145 3PZ 0.14861 0.52010 0.59871 -0.49218 -0.22679 146 4XX -0.00664 0.00574 0.00263 0.02641 -0.00037 147 4YY -0.00141 -0.01993 -0.00769 -0.00535 -0.00981 148 4ZZ 0.00312 0.01017 -0.00326 -0.01238 0.01031 149 4XY -0.00562 0.00283 -0.00664 0.00051 -0.00479 150 4XZ -0.00434 0.00449 -0.00734 -0.00907 0.00832 151 4YZ 0.00543 -0.00502 -0.00097 0.00060 -0.00103 152 18 H 1S -0.01468 0.00000 0.00000 0.00000 0.00000 153 2S 0.41766 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.02599 -0.04049 0.02309 0.01603 -0.01066 155 2S 0.04816 -0.72067 -0.37974 -0.09728 0.11675 156 20 H 1S 0.02599 0.04049 -0.02309 -0.01603 0.01066 157 2S 0.04816 0.72067 0.37974 0.09728 -0.11675 158 21 H 1S -0.08530 0.00000 0.00000 0.00000 0.00000 159 2S -1.01190 0.00000 0.00000 0.00000 0.00000 160 22 O 1S -0.03297 0.02331 0.00069 -0.01552 0.01213 161 2S 0.02137 -0.01415 0.00774 0.04115 -0.03104 162 2PX -0.14231 0.01055 0.05945 0.26689 -0.09603 163 2PY 0.17441 -0.08656 -0.04796 -0.02858 0.01329 164 2PZ -0.05303 -0.00268 -0.09315 -0.12709 0.04365 165 3S 0.58619 -0.43308 -0.05466 0.13889 -0.22391 166 3PX -0.18639 -0.01433 0.14505 0.51057 -0.11754 167 3PY 0.37456 -0.22129 -0.10322 -0.09588 -0.09858 168 3PZ -0.06402 -0.08372 -0.23804 -0.24158 0.12291 169 4XX -0.00948 0.01837 0.00935 -0.01048 -0.00610 170 4YY -0.01743 0.00318 -0.00433 0.00120 -0.00869 171 4ZZ -0.02094 0.01187 0.00210 0.00697 0.00533 172 4XY 0.00759 0.01085 0.01169 0.00560 0.00975 173 4XZ -0.01153 -0.00001 -0.00032 -0.00076 0.00959 174 4YZ 0.00208 -0.00664 -0.00694 -0.00352 -0.01420 175 23 O 1S -0.03297 -0.02331 -0.00069 0.01552 -0.01213 176 2S 0.02137 0.01415 -0.00774 -0.04115 0.03104 177 2PX -0.14231 -0.01055 -0.05945 -0.26689 0.09603 178 2PY -0.17441 -0.08656 -0.04796 -0.02858 0.01329 179 2PZ -0.05303 0.00268 0.09315 0.12709 -0.04365 180 3S 0.58619 0.43308 0.05466 -0.13889 0.22391 181 3PX -0.18639 0.01433 -0.14505 -0.51057 0.11754 182 3PY -0.37456 -0.22129 -0.10322 -0.09588 -0.09858 183 3PZ -0.06402 0.08372 0.23804 0.24158 -0.12291 184 4XX -0.00948 -0.01837 -0.00935 0.01048 0.00610 185 4YY -0.01743 -0.00318 0.00433 -0.00120 0.00869 186 4ZZ -0.02094 -0.01187 -0.00210 -0.00697 -0.00533 187 4XY -0.00759 0.01085 0.01169 0.00560 0.00975 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 0.48767 0.50029 0.51624 1 1 C 1S -0.05068 0.07512 -0.01198 0.00879 0.00977 2 2S 0.02139 -0.05446 0.01886 -0.02482 0.03049 3 2PX 0.12380 0.15057 -0.08415 0.11206 -0.00901 4 2PY -0.07556 0.10562 0.05869 -0.00394 -0.02754 5 2PZ -0.23935 -0.08267 0.07494 -0.10414 0.22276 6 3S 1.66897 -1.84451 0.01993 -0.08961 -0.32275 7 3PX 0.83536 0.32960 0.22224 -0.06515 -0.02093 8 3PY -0.90787 1.38704 -0.24292 0.21476 0.29057 9 3PZ -1.23808 -0.18404 -0.14435 0.23570 -0.35985 10 4XX -0.01078 0.00233 -0.03123 0.00891 -0.02291 11 4YY 0.00388 0.00399 0.01444 0.02703 0.02532 12 4ZZ 0.00899 -0.01005 0.00727 -0.04021 0.00852 13 4XY 0.01004 -0.00990 0.02190 -0.01735 -0.02889 14 4XZ 0.00435 0.00929 -0.00432 -0.02374 -0.02946 15 4YZ -0.01420 0.01224 -0.02462 0.02228 -0.02641 16 2 H 1S 0.01622 0.05850 0.04485 0.12456 0.09107 17 2S 0.22473 -0.40553 0.02323 -0.13420 -0.14028 18 3 C 1S 0.04684 -0.08301 0.01014 -0.00126 -0.00844 19 2S -0.01715 0.00267 0.28193 -0.02262 -0.14058 20 2PX 0.18859 -0.08245 0.15671 -0.08800 -0.09195 21 2PY -0.05250 -0.19140 -0.30711 0.24129 0.17223 22 2PZ -0.09126 -0.00107 -0.01657 0.15627 -0.03275 23 3S -1.21075 3.57741 -0.26461 -0.03909 0.10726 24 3PX 1.57065 -0.79662 -0.14420 0.12091 0.09475 25 3PY -0.38853 -2.68740 0.51502 -0.39455 -0.28376 26 3PZ -0.65267 0.39388 0.04409 -0.15957 0.08878 27 4XX 0.01022 0.00732 0.00399 0.03556 -0.00382 28 4YY 0.00589 -0.02094 0.06640 -0.02739 -0.03533 29 4ZZ -0.00913 0.00834 -0.01635 0.00758 0.01359 30 4XY 0.00359 -0.00826 0.01751 0.00487 0.00836 31 4XZ -0.00942 -0.00442 -0.00830 -0.01387 0.00521 32 4YZ -0.00510 0.00359 -0.01883 -0.00484 -0.01247 33 4 H 1S 0.09180 -0.04107 0.14642 0.01482 -0.03635 34 2S -0.61790 0.89278 -0.07193 -0.02156 -0.00289 35 5 C 1S -0.04684 0.08301 0.01014 -0.00126 -0.00844 36 2S 0.01715 -0.00267 0.28193 -0.02262 -0.14058 37 2PX -0.18859 0.08245 0.15671 -0.08800 -0.09195 38 2PY -0.05250 -0.19140 0.30711 -0.24129 -0.17223 39 2PZ 0.09126 0.00107 -0.01657 0.15627 -0.03275 40 3S 1.21075 -3.57741 -0.26461 -0.03909 0.10726 41 3PX -1.57065 0.79662 -0.14420 0.12091 0.09475 42 3PY -0.38853 -2.68740 -0.51502 0.39455 0.28376 43 3PZ 0.65267 -0.39388 0.04409 -0.15957 0.08878 44 4XX -0.01022 -0.00732 0.00399 0.03556 -0.00382 45 4YY -0.00589 0.02094 0.06640 -0.02739 -0.03533 46 4ZZ 0.00913 -0.00834 -0.01635 0.00758 0.01359 47 4XY 0.00359 -0.00826 -0.01751 -0.00487 -0.00836 48 4XZ 0.00942 0.00442 -0.00830 -0.01387 0.00521 49 4YZ -0.00510 0.00359 0.01883 0.00484 0.01247 50 6 H 1S -0.09180 0.04107 0.14642 0.01482 -0.03635 51 2S 0.61790 -0.89278 -0.07193 -0.02156 -0.00289 52 7 C 1S 0.05068 -0.07512 -0.01198 0.00879 0.00977 53 2S -0.02139 0.05446 0.01886 -0.02482 0.03049 54 2PX -0.12380 -0.15057 -0.08415 0.11206 -0.00901 55 2PY -0.07556 0.10562 -0.05869 0.00394 0.02754 56 2PZ 0.23935 0.08267 0.07494 -0.10414 0.22276 57 3S -1.66897 1.84451 0.01993 -0.08961 -0.32275 58 3PX -0.83536 -0.32960 0.22224 -0.06515 -0.02093 59 3PY -0.90787 1.38704 0.24292 -0.21476 -0.29057 60 3PZ 1.23808 0.18404 -0.14435 0.23570 -0.35985 61 4XX 0.01078 -0.00233 -0.03123 0.00891 -0.02291 62 4YY -0.00388 -0.00399 0.01444 0.02703 0.02532 63 4ZZ -0.00899 0.01005 0.00727 -0.04021 0.00852 64 4XY 0.01004 -0.00990 -0.02190 0.01735 0.02889 65 4XZ -0.00435 -0.00929 -0.00432 -0.02374 -0.02946 66 4YZ -0.01420 0.01224 0.02462 -0.02228 0.02641 67 8 H 1S -0.01622 -0.05850 0.04485 0.12456 0.09107 68 2S -0.22473 0.40553 0.02323 -0.13420 -0.14028 69 9 C 1S 0.00753 -0.03446 0.00398 -0.00240 -0.00179 70 2S 0.03198 -0.01903 -0.02481 -0.11129 -0.06881 71 2PX -0.00551 -0.03741 0.21535 0.15437 -0.07655 72 2PY 0.13878 -0.01002 0.15914 -0.00003 0.33040 73 2PZ -0.16077 -0.01424 -0.09197 0.23380 -0.02518 74 3S -0.37285 1.16547 -0.04795 0.11851 0.14782 75 3PX -0.11500 -0.10425 -0.24488 -0.17412 0.17061 76 3PY 0.86447 -0.35837 -0.18050 -0.03507 -0.43723 77 3PZ -0.22520 -1.03866 0.14655 -0.29225 -0.05489 78 4XX -0.00092 0.02097 0.00442 0.01208 0.01606 79 4YY 0.00647 -0.00079 -0.03335 -0.01756 -0.06892 80 4ZZ -0.00326 -0.02241 0.02075 -0.02879 0.03774 81 4XY 0.00253 -0.00009 0.02752 0.02425 -0.01514 82 4XZ -0.00622 -0.00953 0.03353 0.03966 -0.00047 83 4YZ 0.00477 -0.00058 0.00398 0.01239 -0.01386 84 10 H 1S -0.01874 0.01682 0.16004 0.19340 0.01178 85 2S 0.06370 0.25499 -0.09474 -0.07717 -0.04811 86 11 H 1S 0.01944 0.06480 -0.08876 -0.08743 0.07742 87 2S -0.04288 -0.04381 0.04455 -0.01254 0.02633 88 12 C 1S -0.00753 0.03446 0.00398 -0.00240 -0.00179 89 2S -0.03198 0.01903 -0.02481 -0.11129 -0.06881 90 2PX 0.00551 0.03741 0.21535 0.15437 -0.07655 91 2PY 0.13878 -0.01002 -0.15914 0.00003 -0.33040 92 2PZ 0.16077 0.01424 -0.09197 0.23380 -0.02518 93 3S 0.37285 -1.16547 -0.04795 0.11851 0.14782 94 3PX 0.11500 0.10425 -0.24488 -0.17412 0.17061 95 3PY 0.86447 -0.35837 0.18050 0.03507 0.43723 96 3PZ 0.22520 1.03866 0.14655 -0.29225 -0.05489 97 4XX 0.00092 -0.02097 0.00442 0.01208 0.01606 98 4YY -0.00647 0.00079 -0.03335 -0.01756 -0.06892 99 4ZZ 0.00326 0.02241 0.02075 -0.02879 0.03774 100 4XY 0.00253 -0.00009 -0.02752 -0.02425 0.01514 101 4XZ 0.00622 0.00953 0.03353 0.03966 -0.00047 102 4YZ 0.00477 -0.00058 -0.00398 -0.01239 0.01386 103 13 H 1S 0.01874 -0.01682 0.16004 0.19340 0.01178 104 2S -0.06370 -0.25499 -0.09474 -0.07717 -0.04811 105 14 H 1S -0.01944 -0.06480 -0.08876 -0.08743 0.07742 106 2S 0.04288 0.04381 0.04455 -0.01254 0.02633 107 15 C 1S 0.00000 0.00000 0.00616 0.01207 -0.00769 108 2S 0.00000 0.00000 -0.06363 -0.29041 0.20422 109 2PX 0.00000 0.00000 -0.23141 -0.40607 0.09855 110 2PY -0.09006 -0.16486 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00479 0.09101 -0.32861 112 3S 0.00000 0.00000 0.17557 0.63433 -0.51734 113 3PX 0.00000 0.00000 0.34271 0.84444 -0.22035 114 3PY -0.30785 0.06198 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.22028 -0.13952 0.78521 116 4XX 0.00000 0.00000 0.03456 0.00424 0.02699 117 4YY 0.00000 0.00000 -0.00359 0.02269 -0.02368 118 4ZZ 0.00000 0.00000 -0.02435 -0.02318 -0.02052 119 4XY 0.00380 0.00085 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00708 0.01493 -0.00135 121 4YZ 0.00347 -0.01528 0.00000 0.00000 0.00000 122 16 C 1S -0.01982 -0.05643 0.01435 0.00804 -0.00134 123 2S 0.07943 0.09752 -0.06831 -0.07886 -0.05550 124 2PX -0.23072 -0.04628 0.05745 -0.10258 -0.21016 125 2PY -0.00836 -0.02651 -0.04486 0.11903 -0.21655 126 2PZ 0.08618 0.17069 -0.18814 -0.08141 -0.16527 127 3S -0.15425 1.19017 0.09575 0.08669 0.17367 128 3PX -1.22986 0.40378 -0.11632 0.33936 0.29327 129 3PY 0.13728 -0.28979 0.09252 -0.10915 0.25675 130 3PZ 0.25394 0.65441 0.22352 -0.07879 0.35447 131 4XX 0.01112 -0.00172 0.00547 -0.01113 -0.02952 132 4YY -0.00184 -0.00109 -0.01478 -0.04201 0.03385 133 4ZZ -0.00566 0.00515 0.02132 0.04141 -0.01719 134 4XY -0.00017 0.00362 -0.00843 -0.00555 -0.00363 135 4XZ 0.00916 -0.00725 -0.00494 -0.00129 -0.01017 136 4YZ -0.00539 -0.00107 -0.01929 -0.02072 -0.02660 137 17 C 1S 0.01982 0.05643 0.01435 0.00804 -0.00134 138 2S -0.07943 -0.09752 -0.06831 -0.07886 -0.05550 139 2PX 0.23072 0.04628 0.05745 -0.10258 -0.21016 140 2PY -0.00836 -0.02651 0.04486 -0.11903 0.21655 141 2PZ -0.08618 -0.17069 -0.18814 -0.08141 -0.16527 142 3S 0.15425 -1.19017 0.09575 0.08669 0.17367 143 3PX 1.22986 -0.40378 -0.11632 0.33936 0.29327 144 3PY 0.13728 -0.28979 -0.09252 0.10915 -0.25675 145 3PZ -0.25394 -0.65441 0.22352 -0.07879 0.35447 146 4XX -0.01112 0.00172 0.00547 -0.01113 -0.02952 147 4YY 0.00184 0.00109 -0.01478 -0.04201 0.03385 148 4ZZ 0.00566 -0.00515 0.02132 0.04141 -0.01719 149 4XY -0.00017 0.00362 0.00843 0.00555 0.00363 150 4XZ -0.00916 0.00725 -0.00494 -0.00129 -0.01017 151 4YZ -0.00539 -0.00107 0.01929 0.02072 0.02660 152 18 H 1S 0.00000 0.00000 0.13163 0.11513 0.04264 153 2S 0.00000 0.00000 0.00483 0.15887 0.06796 154 19 H 1S -0.02964 -0.01295 0.11562 0.11664 0.05263 155 2S 0.11660 0.23693 -0.03938 -0.20470 0.06952 156 20 H 1S 0.02964 0.01295 0.11562 0.11664 0.05263 157 2S -0.11660 -0.23693 -0.03938 -0.20470 0.06952 158 21 H 1S 0.00000 0.00000 -0.10119 -0.03225 -0.11921 159 2S 0.00000 0.00000 -0.21362 -0.14315 -0.16193 160 22 O 1S -0.02381 -0.01310 -0.00675 -0.00316 -0.00661 161 2S 0.00394 0.03887 0.11541 0.05258 -0.03882 162 2PX 0.09535 0.12810 0.03182 -0.09555 -0.03319 163 2PY 0.02094 -0.01193 0.02863 0.09905 -0.07186 164 2PZ -0.14305 -0.01433 -0.05593 -0.06589 -0.07354 165 3S 0.52592 0.14397 -0.27657 -0.19731 0.37967 166 3PX 0.35685 0.17125 -0.09604 0.03079 -0.06953 167 3PY 0.02587 0.04257 -0.01715 -0.15045 0.24533 168 3PZ -0.25655 0.02518 -0.03394 -0.07555 -0.08962 169 4XX -0.01091 -0.01168 0.01348 0.03632 -0.02178 170 4YY -0.01351 0.00918 0.01972 -0.03948 0.03414 171 4ZZ -0.02092 0.00882 0.04222 0.02619 -0.03445 172 4XY -0.00809 -0.01131 0.00632 0.01514 -0.00433 173 4XZ 0.00642 -0.00544 0.01103 0.01557 -0.02656 174 4YZ -0.00343 0.01068 0.00330 -0.01444 0.01750 175 23 O 1S 0.02381 0.01310 -0.00675 -0.00316 -0.00661 176 2S -0.00394 -0.03887 0.11541 0.05258 -0.03882 177 2PX -0.09535 -0.12810 0.03182 -0.09555 -0.03319 178 2PY 0.02094 -0.01193 -0.02863 -0.09905 0.07186 179 2PZ 0.14305 0.01433 -0.05593 -0.06589 -0.07354 180 3S -0.52592 -0.14397 -0.27657 -0.19731 0.37967 181 3PX -0.35685 -0.17125 -0.09604 0.03079 -0.06953 182 3PY 0.02587 0.04257 0.01715 0.15045 -0.24533 183 3PZ 0.25655 -0.02518 -0.03394 -0.07555 -0.08962 184 4XX 0.01091 0.01168 0.01348 0.03632 -0.02178 185 4YY 0.01351 -0.00918 0.01972 -0.03948 0.03414 186 4ZZ 0.02092 -0.00882 0.04222 0.02619 -0.03445 187 4XY -0.00809 -0.01131 -0.00632 -0.01514 0.00433 188 4XZ -0.00642 0.00544 0.01103 0.01557 -0.02656 189 4YZ -0.00343 0.01068 -0.00330 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 0.02433 2 2S 0.00209 0.05666 -0.09277 0.14376 -0.20786 3 2PX 0.07076 0.02620 0.22684 -0.24792 0.11356 4 2PY 0.12029 -0.08478 0.09245 -0.17826 0.18741 5 2PZ -0.15629 0.06758 0.10146 -0.02902 -0.07470 6 3S 0.14673 0.16579 0.47907 -0.42873 0.53667 7 3PX 0.02615 0.08334 -0.21099 0.45531 -0.23029 8 3PY -0.30745 -0.09685 -0.42106 0.35718 -0.27448 9 3PZ 0.05622 0.03130 -0.13149 0.17266 0.23667 10 4XX 0.00332 0.00343 0.00473 0.01817 -0.03085 11 4YY 0.02169 -0.00617 -0.04426 -0.02130 0.04677 12 4ZZ -0.02702 0.00073 0.03848 0.01256 -0.01510 13 4XY -0.00578 -0.01085 -0.03225 0.00751 0.00204 14 4XZ -0.01474 0.00031 -0.02207 -0.00972 0.02147 15 4YZ 0.02249 -0.00020 -0.01463 -0.00961 -0.01755 16 2 H 1S 0.05226 -0.02803 -0.12952 -0.13079 0.27312 17 2S 0.00727 0.09922 0.23932 -0.00978 -0.07323 18 3 C 1S 0.00251 0.01503 -0.00707 0.00123 0.00713 19 2S 0.25019 0.01183 0.15977 -0.15548 0.04257 20 2PX -0.04638 0.01899 0.00857 0.16563 0.18899 21 2PY 0.04792 0.00058 0.09131 -0.08788 0.03724 22 2PZ 0.00579 0.01438 0.35820 0.32802 0.23723 23 3S -0.44377 -0.42923 -0.33125 0.23709 -0.07774 24 3PX 0.06007 0.25533 0.11749 -0.07546 -0.21832 25 3PY -0.11971 0.21872 -0.16127 0.14622 -0.03168 26 3PZ -0.05221 -0.15578 -0.31352 -0.32953 -0.20198 27 4XX 0.03088 0.00635 0.00647 -0.01648 0.01642 28 4YY 0.02639 0.00027 0.01138 -0.01045 0.00103 29 4ZZ -0.00541 0.00249 -0.00080 -0.00440 0.00146 30 4XY 0.01190 0.00196 -0.02995 -0.03257 0.04225 31 4XZ -0.02602 -0.00767 -0.00214 0.03197 -0.01970 32 4YZ -0.00141 0.00047 -0.01645 -0.00828 -0.04365 33 4 H 1S 0.13871 0.02515 -0.03390 -0.20366 0.26464 34 2S 0.00815 -0.18043 0.04557 -0.01305 -0.11789 35 5 C 1S 0.00251 -0.01503 -0.00707 0.00123 0.00713 36 2S 0.25019 -0.01183 0.15977 -0.15548 0.04257 37 2PX -0.04638 -0.01899 0.00857 0.16563 0.18899 38 2PY -0.04792 0.00058 -0.09131 0.08788 -0.03724 39 2PZ 0.00579 -0.01438 0.35820 0.32802 0.23723 40 3S -0.44377 0.42923 -0.33125 0.23709 -0.07774 41 3PX 0.06007 -0.25533 0.11749 -0.07546 -0.21832 42 3PY 0.11971 0.21872 0.16127 -0.14622 0.03168 43 3PZ -0.05221 0.15578 -0.31352 -0.32953 -0.20198 44 4XX 0.03088 -0.00635 0.00647 -0.01648 0.01642 45 4YY 0.02639 -0.00027 0.01138 -0.01045 0.00103 46 4ZZ -0.00541 -0.00249 -0.00080 -0.00440 0.00146 47 4XY -0.01190 0.00196 0.02995 0.03257 -0.04225 48 4XZ -0.02602 0.00767 -0.00214 0.03197 -0.01970 49 4YZ 0.00141 0.00047 0.01645 0.00828 0.04365 50 6 H 1S 0.13871 -0.02515 -0.03390 -0.20366 0.26464 51 2S 0.00815 0.18043 0.04557 -0.01305 -0.11789 52 7 C 1S -0.00650 0.01646 0.00412 -0.01189 0.02433 53 2S 0.00209 -0.05666 -0.09277 0.14376 -0.20786 54 2PX 0.07076 -0.02620 0.22684 -0.24792 0.11357 55 2PY -0.12029 -0.08478 -0.09245 0.17826 -0.18741 56 2PZ -0.15630 -0.06758 0.10146 -0.02902 -0.07470 57 3S 0.14673 -0.16579 0.47907 -0.42873 0.53667 58 3PX 0.02615 -0.08334 -0.21099 0.45531 -0.23030 59 3PY 0.30745 -0.09685 0.42106 -0.35718 0.27448 60 3PZ 0.05623 -0.03130 -0.13149 0.17266 0.23667 61 4XX 0.00332 -0.00343 0.00473 0.01817 -0.03085 62 4YY 0.02169 0.00617 -0.04426 -0.02130 0.04677 63 4ZZ -0.02702 -0.00073 0.03848 0.01256 -0.01510 64 4XY 0.00578 -0.01085 0.03225 -0.00751 -0.00204 65 4XZ -0.01474 -0.00031 -0.02207 -0.00972 0.02147 66 4YZ -0.02249 -0.00020 0.01463 0.00961 0.01755 67 8 H 1S 0.05226 0.02803 -0.12952 -0.13079 0.27312 68 2S 0.00727 -0.09922 0.23932 -0.00978 -0.07323 69 9 C 1S 0.00826 0.00624 -0.00350 0.00114 -0.00620 70 2S 0.02073 -0.02024 0.10307 -0.02396 0.07306 71 2PX 0.04489 -0.05213 0.03601 0.09340 -0.05488 72 2PY -0.28557 0.06170 -0.08731 -0.07847 0.16334 73 2PZ 0.03593 0.10475 -0.33376 0.01872 -0.21057 74 3S 0.01373 0.02802 -0.09604 0.05701 -0.41462 75 3PX -0.03173 -0.11731 -0.02669 -0.13268 0.08281 76 3PY 0.44021 -0.02399 0.18145 0.01660 -0.25212 77 3PZ -0.02730 0.10452 0.45382 -0.09436 0.25236 78 4XX -0.01221 -0.01229 -0.03433 -0.02178 0.01196 79 4YY 0.05212 0.00632 0.03791 0.00530 -0.01437 80 4ZZ -0.02431 0.01221 0.01199 0.01212 -0.00972 81 4XY 0.00524 0.00234 0.01746 0.02177 -0.00669 82 4XZ 0.02144 0.00495 0.02299 0.02304 -0.01218 83 4YZ 0.02844 -0.00083 -0.00746 -0.01813 0.05309 84 10 H 1S 0.07135 0.01543 0.01354 0.04121 0.05484 85 2S -0.05143 0.01597 -0.04874 -0.01258 0.01875 86 11 H 1S -0.04384 -0.05570 -0.19530 -0.10942 0.11280 87 2S 0.06303 -0.19489 0.05496 0.13516 0.00438 88 12 C 1S 0.00826 -0.00624 -0.00350 0.00114 -0.00620 89 2S 0.02073 0.02024 0.10307 -0.02396 0.07306 90 2PX 0.04489 0.05213 0.03601 0.09340 -0.05488 91 2PY 0.28557 0.06170 0.08731 0.07847 -0.16334 92 2PZ 0.03593 -0.10475 -0.33376 0.01872 -0.21057 93 3S 0.01373 -0.02802 -0.09604 0.05701 -0.41462 94 3PX -0.03173 0.11731 -0.02669 -0.13268 0.08281 95 3PY -0.44021 -0.02399 -0.18146 -0.01660 0.25212 96 3PZ -0.02730 -0.10452 0.45382 -0.09436 0.25236 97 4XX -0.01221 0.01229 -0.03433 -0.02178 0.01196 98 4YY 0.05212 -0.00632 0.03791 0.00530 -0.01437 99 4ZZ -0.02431 -0.01221 0.01199 0.01212 -0.00972 100 4XY -0.00524 0.00234 -0.01746 -0.02177 0.00669 101 4XZ 0.02144 -0.00495 0.02299 0.02304 -0.01218 102 4YZ -0.02844 -0.00083 0.00746 0.01813 -0.05309 103 13 H 1S 0.07135 -0.01543 0.01354 0.04121 0.05484 104 2S -0.05143 -0.01597 -0.04874 -0.01258 0.01875 105 14 H 1S -0.04384 0.05570 -0.19530 -0.10942 0.11280 106 2S 0.06303 0.19489 0.05496 0.13516 0.00437 107 15 C 1S -0.01330 0.00000 0.00823 -0.02082 -0.01824 108 2S 0.31279 0.00000 -0.06101 0.15872 0.10926 109 2PX 0.33911 0.00000 -0.06867 0.13997 0.15246 110 2PY 0.00000 -0.90647 0.00000 0.00000 0.00000 111 2PZ -0.48131 0.00000 0.13429 -0.22080 -0.02550 112 3S -0.68206 0.00000 0.01196 -0.19532 -0.06261 113 3PX -0.93455 0.00000 0.15450 -0.21167 -0.17281 114 3PY 0.00000 1.56832 0.00000 0.00000 0.00000 115 3PZ 1.24882 0.00000 -0.20508 0.51816 -0.05851 116 4XX 0.03410 0.00000 -0.01681 0.01885 -0.03225 117 4YY -0.05158 0.00000 0.02049 -0.02054 0.00469 118 4ZZ -0.01133 0.00000 0.00648 -0.02593 0.00831 119 4XY 0.00000 0.05828 0.00000 0.00000 0.00000 120 4XZ -0.02515 0.00000 -0.00749 0.01498 0.00871 121 4YZ 0.00000 -0.05602 0.00000 0.00000 0.00000 122 16 C 1S -0.00123 0.02892 -0.00154 -0.00659 -0.01864 123 2S -0.06113 -0.10599 0.05507 0.00137 0.17373 124 2PX 0.11822 -0.00893 0.03970 -0.32172 -0.11769 125 2PY -0.07819 0.23208 -0.25291 0.13546 0.26545 126 2PZ -0.09884 -0.05478 -0.02190 -0.02851 0.20444 127 3S 0.02828 -0.15542 -0.06647 0.18001 -0.41672 128 3PX -0.26449 0.29760 -0.11392 0.46561 0.02195 129 3PY 0.00975 -0.05790 0.45240 -0.21086 -0.29792 130 3PZ 0.26650 -0.04636 -0.03201 0.09006 -0.27940 131 4XX -0.01741 -0.00411 -0.00917 0.00917 -0.00359 132 4YY 0.00719 0.01616 0.06031 -0.02087 -0.00120 133 4ZZ -0.00437 -0.00574 -0.03633 0.00120 -0.00225 134 4XY -0.02691 0.01646 -0.00670 0.04953 -0.02218 135 4XZ 0.00743 -0.01007 -0.04507 0.02925 -0.00922 136 4YZ -0.01378 -0.00815 -0.00125 0.03003 -0.01184 137 17 C 1S -0.00123 -0.02892 -0.00154 -0.00659 -0.01864 138 2S -0.06113 0.10599 0.05507 0.00137 0.17373 139 2PX 0.11822 0.00893 0.03970 -0.32172 -0.11769 140 2PY 0.07819 0.23208 0.25291 -0.13546 -0.26545 141 2PZ -0.09884 0.05478 -0.02190 -0.02851 0.20444 142 3S 0.02828 0.15542 -0.06646 0.18001 -0.41673 143 3PX -0.26449 -0.29760 -0.11393 0.46561 0.02194 144 3PY -0.00975 -0.05790 -0.45240 0.21086 0.29792 145 3PZ 0.26650 0.04636 -0.03201 0.09006 -0.27940 146 4XX -0.01741 0.00411 -0.00917 0.00917 -0.00359 147 4YY 0.00719 -0.01616 0.06031 -0.02087 -0.00120 148 4ZZ -0.00437 0.00574 -0.03633 0.00120 -0.00225 149 4XY 0.02691 0.01646 0.00670 -0.04953 0.02218 150 4XZ 0.00743 0.01007 -0.04507 0.02925 -0.00922 151 4YZ 0.01378 -0.00815 0.00125 -0.03003 0.01184 152 18 H 1S -0.03580 0.00000 -0.02366 0.03722 -0.11822 153 2S -0.17452 0.00000 0.10332 -0.02483 0.03574 154 19 H 1S 0.12427 0.03042 -0.09405 -0.09976 -0.04256 155 2S 0.14486 -0.03773 -0.02075 0.08255 -0.01074 156 20 H 1S 0.12427 -0.03042 -0.09405 -0.09976 -0.04256 157 2S 0.14486 0.03773 -0.02075 0.08255 -0.01074 158 21 H 1S -0.20128 0.00000 0.05581 -0.13452 0.02504 159 2S -0.30935 0.00000 0.01256 -0.18339 0.03659 160 22 O 1S -0.00634 0.00757 -0.00010 0.00099 0.01186 161 2S -0.09628 -0.10962 0.01827 -0.13012 -0.06110 162 2PX 0.03429 0.01163 -0.00695 -0.08245 -0.02226 163 2PY -0.09166 -0.23164 0.12353 -0.15268 -0.10386 164 2PZ -0.12591 -0.04967 0.01025 -0.05656 0.06150 165 3S 0.55201 0.48980 -0.15826 0.52458 0.16374 166 3PX -0.06804 -0.23017 -0.04163 0.05175 0.04434 167 3PY 0.27928 0.10730 0.01124 0.13407 0.01066 168 3PZ -0.00942 0.20489 0.02901 -0.03857 0.00543 169 4XX -0.05845 -0.01873 -0.00333 -0.02008 0.03049 170 4YY 0.03855 0.00757 -0.00240 -0.01088 -0.01098 171 4ZZ -0.04821 -0.01883 0.00002 -0.04133 -0.01498 172 4XY -0.02531 -0.05625 -0.00403 0.00681 -0.00349 173 4XZ -0.00597 -0.03313 0.00956 -0.03707 -0.02758 174 4YZ 0.02686 0.05480 -0.00305 0.00347 0.00524 175 23 O 1S -0.00634 -0.00757 -0.00010 0.00099 0.01186 176 2S -0.09628 0.10962 0.01827 -0.13012 -0.06110 177 2PX 0.03429 -0.01163 -0.00695 -0.08245 -0.02226 178 2PY 0.09166 -0.23164 -0.12353 0.15268 0.10386 179 2PZ -0.12591 0.04967 0.01025 -0.05656 0.06150 180 3S 0.55201 -0.48980 -0.15826 0.52458 0.16374 181 3PX -0.06804 0.23017 -0.04163 0.05175 0.04434 182 3PY -0.27928 0.10730 -0.01124 -0.13407 -0.01066 183 3PZ -0.00942 -0.20489 0.02901 -0.03857 0.00543 184 4XX -0.05845 0.01873 -0.00333 -0.02008 0.03049 185 4YY 0.03855 -0.00757 -0.00240 -0.01088 -0.01098 186 4ZZ -0.04821 0.01883 0.00002 -0.04133 -0.01498 187 4XY 0.02531 -0.05625 0.00403 -0.00681 0.00349 188 4XZ -0.00597 0.03313 0.00956 -0.03707 -0.02758 189 4YZ -0.02686 0.05480 0.00305 -0.00347 -0.00524 76 77 78 79 80 V V V V V Eigenvalues -- 0.59598 0.61127 0.62251 0.63524 0.64067 1 1 C 1S -0.00860 0.00740 0.01701 0.01751 -0.03032 2 2S 0.07026 0.04006 -0.16989 -0.21726 0.23066 3 2PX -0.33599 -0.20409 -0.18628 0.16056 0.20517 4 2PY -0.08056 -0.04980 0.12029 0.20485 -0.09861 5 2PZ 0.07316 -0.37730 -0.13884 -0.14244 0.00481 6 3S -0.33358 -0.27438 0.68947 0.96407 -0.80445 7 3PX 0.45858 0.36933 0.32346 -0.43887 -0.48924 8 3PY 0.22445 0.31076 -0.41337 -0.66221 0.17217 9 3PZ 0.14614 0.28186 0.10554 0.58266 -0.01616 10 4XX -0.01749 0.00269 -0.01518 -0.00663 -0.04166 11 4YY 0.00727 0.00565 -0.01982 -0.01401 0.02586 12 4ZZ 0.00520 -0.00501 0.04405 0.03178 0.00123 13 4XY -0.02809 0.01026 0.00257 -0.00497 -0.01794 14 4XZ -0.01318 -0.00025 -0.03583 -0.01473 -0.00589 15 4YZ -0.02399 0.02109 0.00455 -0.04388 0.00217 16 2 H 1S 0.01737 0.02880 0.02950 0.04055 -0.03244 17 2S -0.05535 -0.07654 0.19683 0.22419 -0.07315 18 3 C 1S -0.02261 -0.00194 -0.00978 0.00474 0.03030 19 2S 0.03440 0.01528 0.11459 0.05746 -0.00349 20 2PX -0.01053 -0.16701 -0.33063 0.00344 0.15429 21 2PY -0.22116 0.01857 0.09666 0.18831 -0.15431 22 2PZ 0.08771 -0.34518 -0.20242 0.20910 -0.17635 23 3S -0.10027 0.21194 -0.37655 -0.16978 0.24954 24 3PX 0.32757 0.08932 0.60719 -0.14774 -0.24710 25 3PY 0.22744 -0.24419 -0.11135 0.00335 0.22061 26 3PZ -0.15644 0.40983 0.17656 -0.11501 0.37688 27 4XX 0.00575 0.01685 0.03437 -0.00198 0.06870 28 4YY -0.06263 0.00674 0.00756 0.04641 0.00453 29 4ZZ 0.02137 -0.01396 -0.03898 -0.02119 -0.03210 30 4XY 0.00451 -0.00201 0.02639 -0.00876 0.00767 31 4XZ 0.03156 0.00524 0.05729 0.00426 -0.02175 32 4YZ -0.00602 -0.00951 0.01435 0.00540 0.00288 33 4 H 1S -0.13096 0.00690 -0.06509 0.06924 0.24725 34 2S -0.15996 0.07590 -0.12401 0.10398 -0.03355 35 5 C 1S 0.02261 0.00194 -0.00978 -0.00474 0.03030 36 2S -0.03440 -0.01528 0.11459 -0.05746 -0.00349 37 2PX 0.01053 0.16701 -0.33063 -0.00344 0.15429 38 2PY -0.22116 0.01857 -0.09666 0.18831 0.15431 39 2PZ -0.08771 0.34518 -0.20242 -0.20910 -0.17635 40 3S 0.10027 -0.21194 -0.37655 0.16978 0.24954 41 3PX -0.32757 -0.08932 0.60719 0.14774 -0.24710 42 3PY 0.22744 -0.24419 0.11135 0.00335 -0.22061 43 3PZ 0.15644 -0.40983 0.17656 0.11501 0.37688 44 4XX -0.00575 -0.01685 0.03437 0.00198 0.06870 45 4YY 0.06263 -0.00674 0.00756 -0.04641 0.00453 46 4ZZ -0.02137 0.01396 -0.03898 0.02119 -0.03210 47 4XY 0.00451 -0.00201 -0.02639 -0.00876 -0.00767 48 4XZ -0.03156 -0.00524 0.05729 -0.00426 -0.02175 49 4YZ -0.00602 -0.00951 -0.01435 0.00540 -0.00288 50 6 H 1S 0.13096 -0.00690 -0.06509 -0.06924 0.24725 51 2S 0.15996 -0.07590 -0.12401 -0.10398 -0.03355 52 7 C 1S 0.00860 -0.00740 0.01701 -0.01751 -0.03032 53 2S -0.07026 -0.04006 -0.16989 0.21726 0.23066 54 2PX 0.33599 0.20409 -0.18628 -0.16056 0.20517 55 2PY -0.08055 -0.04980 -0.12029 0.20485 0.09861 56 2PZ -0.07316 0.37730 -0.13884 0.14244 0.00481 57 3S 0.33358 0.27438 0.68947 -0.96407 -0.80445 58 3PX -0.45858 -0.36933 0.32346 0.43887 -0.48924 59 3PY 0.22445 0.31076 0.41337 -0.66221 -0.17217 60 3PZ -0.14615 -0.28186 0.10554 -0.58266 -0.01616 61 4XX 0.01749 -0.00269 -0.01518 0.00663 -0.04166 62 4YY -0.00727 -0.00565 -0.01982 0.01401 0.02586 63 4ZZ -0.00520 0.00501 0.04405 -0.03178 0.00123 64 4XY -0.02809 0.01026 -0.00257 -0.00497 0.01794 65 4XZ 0.01318 0.00025 -0.03583 0.01473 -0.00589 66 4YZ -0.02399 0.02109 -0.00455 -0.04388 -0.00217 67 8 H 1S -0.01737 -0.02880 0.02950 -0.04055 -0.03244 68 2S 0.05535 0.07654 0.19683 -0.22419 -0.07315 69 9 C 1S 0.00959 -0.01750 -0.01425 -0.02938 0.00962 70 2S -0.04131 0.16453 0.10700 0.36410 -0.03507 71 2PX -0.01621 0.03367 0.15736 0.02630 -0.05506 72 2PY 0.01701 -0.20692 0.01000 -0.35763 -0.23066 73 2PZ -0.03937 0.08827 -0.37640 -0.43964 0.08166 74 3S 0.06135 -0.41589 -0.02756 -1.35004 0.31500 75 3PX 0.18931 -0.02632 -0.26572 -0.07998 0.12093 76 3PY -0.05006 0.41970 0.18603 0.91630 0.38523 77 3PZ 0.23723 -0.30163 0.70322 1.44910 -0.07341 78 4XX -0.01897 0.04454 -0.02872 0.00966 -0.02939 79 4YY 0.00181 -0.01975 0.03810 -0.02875 0.03380 80 4ZZ 0.02136 -0.01755 0.00032 0.01421 0.01339 81 4XY -0.00332 0.00094 0.01065 -0.00027 -0.01553 82 4XZ -0.00791 0.00371 0.01072 0.01206 -0.01601 83 4YZ 0.00214 0.00932 0.01998 0.00867 -0.00824 84 10 H 1S -0.07461 -0.03030 -0.09933 -0.07706 -0.07872 85 2S -0.15830 -0.09304 -0.16983 -0.31946 -0.01045 86 11 H 1S 0.03344 0.03754 -0.18735 -0.18266 -0.00425 87 2S 0.12721 -0.03489 -0.17225 -0.29731 -0.06771 88 12 C 1S -0.00959 0.01750 -0.01425 0.02938 0.00962 89 2S 0.04131 -0.16453 0.10700 -0.36410 -0.03507 90 2PX 0.01621 -0.03367 0.15736 -0.02630 -0.05506 91 2PY 0.01702 -0.20692 -0.01000 -0.35763 0.23066 92 2PZ 0.03937 -0.08827 -0.37640 0.43964 0.08166 93 3S -0.06134 0.41589 -0.02756 1.35004 0.31500 94 3PX -0.18931 0.02632 -0.26572 0.07998 0.12093 95 3PY -0.05006 0.41970 -0.18603 0.91630 -0.38523 96 3PZ -0.23723 0.30163 0.70322 -1.44910 -0.07341 97 4XX 0.01897 -0.04454 -0.02872 -0.00966 -0.02939 98 4YY -0.00181 0.01975 0.03810 0.02875 0.03380 99 4ZZ -0.02136 0.01755 0.00032 -0.01421 0.01339 100 4XY -0.00332 0.00094 -0.01065 -0.00027 0.01553 101 4XZ 0.00791 -0.00371 0.01072 -0.01206 -0.01601 102 4YZ 0.00214 0.00932 -0.01998 0.00867 0.00824 103 13 H 1S 0.07461 0.03030 -0.09933 0.07706 -0.07872 104 2S 0.15830 0.09304 -0.16983 0.31946 -0.01045 105 14 H 1S -0.03345 -0.03754 -0.18735 0.18266 -0.00425 106 2S -0.12721 0.03489 -0.17225 0.29731 -0.06771 107 15 C 1S 0.00000 0.00000 -0.00369 0.00000 0.00084 108 2S 0.00000 0.00000 0.07295 0.00000 -0.00496 109 2PX 0.00000 0.00000 -0.03061 0.00000 -0.08362 110 2PY 0.05264 0.05720 0.00000 -0.06980 0.00000 111 2PZ 0.00000 0.00000 -0.01148 0.00000 0.01311 112 3S 0.00000 0.00000 -0.06382 0.00000 -0.02756 113 3PX 0.00000 0.00000 0.25974 0.00000 0.51407 114 3PY 0.00189 -0.06902 0.00000 0.22274 0.00000 115 3PZ 0.00000 0.00000 -0.13494 0.00000 -0.42049 116 4XX 0.00000 0.00000 0.00525 0.00000 -0.03484 117 4YY 0.00000 0.00000 -0.00321 0.00000 0.01231 118 4ZZ 0.00000 0.00000 0.00420 0.00000 0.02835 119 4XY -0.03362 0.01349 0.00000 -0.01740 0.00000 120 4XZ 0.00000 0.00000 0.02912 0.00000 0.03737 121 4YZ 0.01520 0.00220 0.00000 -0.00854 0.00000 122 16 C 1S 0.00976 0.01768 -0.00175 -0.00889 0.01290 123 2S -0.03446 -0.36279 0.10933 0.09842 0.09541 124 2PX -0.50756 0.13298 -0.16000 -0.02117 -0.46547 125 2PY 0.26941 0.35348 0.12096 0.15912 -0.13656 126 2PZ 0.02817 -0.01147 0.07306 0.11123 0.00687 127 3S 0.45251 1.65447 -0.36931 -0.31444 -0.35446 128 3PX 1.40542 -0.43533 0.39095 0.27570 0.81219 129 3PY -0.61133 -1.09642 -0.25590 -0.41431 0.11109 130 3PZ 0.09646 0.37825 -0.03683 -0.21508 -0.05113 131 4XX -0.02728 0.00540 -0.02396 -0.02738 -0.01481 132 4YY 0.02687 0.03006 -0.01316 0.01759 0.02917 133 4ZZ -0.01353 -0.01997 0.01938 -0.00870 -0.00855 134 4XY 0.01027 -0.00369 0.02635 0.00718 0.03187 135 4XZ 0.03286 0.02664 0.00491 -0.03049 -0.01597 136 4YZ 0.00604 0.00917 -0.01559 -0.00001 -0.02572 137 17 C 1S -0.00976 -0.01768 -0.00175 0.00889 0.01290 138 2S 0.03445 0.36279 0.10933 -0.09842 0.09541 139 2PX 0.50757 -0.13298 -0.16000 0.02117 -0.46547 140 2PY 0.26941 0.35348 -0.12096 0.15912 0.13656 141 2PZ -0.02817 0.01147 0.07306 -0.11123 0.00687 142 3S -0.45251 -1.65447 -0.36931 0.31444 -0.35447 143 3PX -1.40542 0.43533 0.39095 -0.27570 0.81219 144 3PY -0.61133 -1.09642 0.25590 -0.41431 -0.11109 145 3PZ -0.09646 -0.37825 -0.03683 0.21508 -0.05113 146 4XX 0.02728 -0.00540 -0.02396 0.02738 -0.01481 147 4YY -0.02687 -0.03006 -0.01316 -0.01759 0.02917 148 4ZZ 0.01353 0.01997 0.01938 0.00870 -0.00855 149 4XY 0.01027 -0.00369 -0.02635 0.00718 -0.03187 150 4XZ -0.03286 -0.02664 0.00491 0.03049 -0.01597 151 4YZ 0.00604 0.00917 0.01559 -0.00001 0.02572 152 18 H 1S 0.00000 0.00000 0.08114 0.00000 0.01919 153 2S 0.00000 0.00000 0.11042 0.00000 0.30376 154 19 H 1S 0.01197 0.11437 0.14027 0.03912 0.08828 155 2S 0.20411 0.25750 0.09248 0.13451 0.02163 156 20 H 1S -0.01197 -0.11437 0.14027 -0.03912 0.08828 157 2S -0.20411 -0.25750 0.09248 -0.13451 0.02163 158 21 H 1S 0.00000 0.00000 0.08195 0.00000 0.24727 159 2S 0.00000 0.00000 0.04504 0.00000 0.12122 160 22 O 1S 0.00921 -0.00096 -0.00591 0.00311 -0.00261 161 2S -0.03700 -0.07262 0.04632 -0.01910 -0.00598 162 2PX 0.05794 -0.06495 -0.04333 0.01648 -0.10305 163 2PY 0.15471 -0.00895 -0.12031 0.02197 -0.02923 164 2PZ -0.03909 0.00790 0.00252 -0.00029 -0.00406 165 3S -0.49381 0.38578 0.15078 -0.13261 0.22188 166 3PX -0.16685 0.12357 0.12758 -0.11702 0.13935 167 3PY -0.06882 0.12838 0.03047 0.00383 0.04293 168 3PZ 0.15139 -0.04234 -0.07502 0.07258 -0.09316 169 4XX -0.06006 -0.00071 0.04544 -0.04070 0.04409 170 4YY 0.00473 -0.00604 0.00612 0.00469 -0.01184 171 4ZZ -0.00793 -0.03404 0.00418 0.01125 -0.02035 172 4XY -0.01334 0.02758 0.01589 -0.00708 0.01388 173 4XZ 0.06298 -0.01285 -0.01940 0.00817 -0.02558 174 4YZ 0.01076 -0.01419 0.00153 0.00707 -0.01255 175 23 O 1S -0.00921 0.00096 -0.00591 -0.00311 -0.00261 176 2S 0.03701 0.07262 0.04632 0.01910 -0.00598 177 2PX -0.05794 0.06495 -0.04333 -0.01648 -0.10305 178 2PY 0.15471 -0.00895 0.12031 0.02197 0.02923 179 2PZ 0.03909 -0.00790 0.00252 0.00029 -0.00406 180 3S 0.49381 -0.38578 0.15078 0.13261 0.22188 181 3PX 0.16685 -0.12357 0.12758 0.11702 0.13935 182 3PY -0.06882 0.12838 -0.03047 0.00383 -0.04293 183 3PZ -0.15139 0.04234 -0.07502 -0.07258 -0.09316 184 4XX 0.06006 0.00071 0.04544 0.04070 0.04409 185 4YY -0.00473 0.00604 0.00612 -0.00469 -0.01184 186 4ZZ 0.00793 0.03404 0.00418 -0.01125 -0.02035 187 4XY -0.01334 0.02758 -0.01589 -0.00708 -0.01388 188 4XZ -0.06298 0.01285 -0.01940 -0.00817 -0.02558 189 4YZ 0.01076 -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 -0.00231 -0.06395 -0.23204 0.07619 0.00574 3 2PX -0.48169 -0.25894 -0.20450 -0.12711 0.23824 4 2PY 0.18491 0.19311 0.15973 -0.06397 -0.04589 5 2PZ 0.10574 0.08626 0.16748 -0.60595 0.08032 6 3S 0.01081 0.26208 1.38566 -0.37224 0.00347 7 3PX 1.30609 0.42053 0.31157 0.38017 -0.91079 8 3PY -0.64518 -0.59702 -0.53348 0.28154 -0.01861 9 3PZ -0.23504 -0.08996 -0.44478 1.64161 0.03122 10 4XX -0.01767 -0.02796 0.00787 -0.00994 -0.01970 11 4YY 0.04887 -0.00920 -0.00597 -0.01545 -0.00054 12 4ZZ -0.04015 0.03514 0.02346 0.03183 0.01856 13 4XY -0.01674 0.00296 0.00189 -0.02114 -0.00914 14 4XZ -0.00982 0.01801 -0.00135 0.01557 -0.02381 15 4YZ 0.00231 -0.00784 0.00110 -0.00088 -0.00566 16 2 H 1S 0.11928 -0.13083 0.18507 -0.06901 0.02042 17 2S 0.10957 0.14777 0.19156 -0.01990 0.03170 18 3 C 1S -0.00770 -0.04427 -0.03737 0.00161 0.03403 19 2S 0.06466 -0.01728 0.25042 -0.02586 -0.06404 20 2PX -0.02582 -0.06994 -0.22595 0.12838 -0.29102 21 2PY 0.11321 -0.15879 0.04869 0.01804 0.15267 22 2PZ 0.18324 -0.25000 0.00323 0.04909 -0.46725 23 3S -0.80701 0.14129 -0.44906 0.22184 -0.11805 24 3PX 0.35069 0.06835 0.49103 -0.52653 0.50622 25 3PY -0.28476 -0.13447 -0.44730 -0.08602 0.43845 26 3PZ -0.47130 0.41734 -0.05613 -0.14591 1.14175 27 4XX -0.03440 -0.02691 -0.02246 0.00023 0.03230 28 4YY -0.00616 -0.04496 0.00434 -0.01044 0.03426 29 4ZZ 0.02812 0.00934 0.01712 0.01681 -0.03632 30 4XY 0.05765 -0.00084 0.00536 -0.01134 -0.00761 31 4XZ 0.00792 0.04669 0.03176 -0.03180 -0.00548 32 4YZ -0.04208 -0.00622 -0.00523 0.00641 -0.01083 33 4 H 1S 0.04523 -0.17046 -0.07828 0.09507 0.13934 34 2S -0.19645 0.20965 0.14699 0.17027 -0.18578 35 5 C 1S -0.00770 0.04427 0.03737 0.00161 -0.03403 36 2S 0.06466 0.01728 -0.25042 -0.02586 0.06404 37 2PX -0.02582 0.06994 0.22595 0.12838 0.29102 38 2PY -0.11321 -0.15879 0.04869 -0.01804 0.15267 39 2PZ 0.18324 0.25000 -0.00323 0.04909 0.46725 40 3S -0.80701 -0.14129 0.44906 0.22184 0.11805 41 3PX 0.35069 -0.06835 -0.49103 -0.52653 -0.50622 42 3PY 0.28476 -0.13447 -0.44730 0.08602 0.43845 43 3PZ -0.47130 -0.41734 0.05613 -0.14591 -1.14175 44 4XX -0.03440 0.02691 0.02246 0.00023 -0.03230 45 4YY -0.00616 0.04496 -0.00434 -0.01044 -0.03426 46 4ZZ 0.02812 -0.00934 -0.01712 0.01681 0.03632 47 4XY -0.05765 -0.00084 0.00536 0.01134 -0.00761 48 4XZ 0.00792 -0.04669 -0.03176 -0.03180 0.00548 49 4YZ 0.04208 -0.00622 -0.00523 -0.00641 -0.01083 50 6 H 1S 0.04523 0.17046 0.07828 0.09508 -0.13934 51 2S -0.19645 -0.20965 -0.14699 0.17027 0.18578 52 7 C 1S -0.00854 0.00605 -0.02771 0.00369 0.00442 53 2S -0.00231 0.06395 0.23204 0.07619 -0.00574 54 2PX -0.48169 0.25894 0.20450 -0.12710 -0.23824 55 2PY -0.18491 0.19311 0.15973 0.06397 -0.04589 56 2PZ 0.10574 -0.08626 -0.16748 -0.60595 -0.08033 57 3S 0.01081 -0.26208 -1.38566 -0.37224 -0.00347 58 3PX 1.30609 -0.42053 -0.31157 0.38016 0.91079 59 3PY 0.64518 -0.59702 -0.53348 -0.28154 -0.01861 60 3PZ -0.23504 0.08996 0.44478 1.64161 -0.03122 61 4XX -0.01767 0.02796 -0.00787 -0.00994 0.01970 62 4YY 0.04887 0.00920 0.00597 -0.01545 0.00053 63 4ZZ -0.04015 -0.03514 -0.02346 0.03183 -0.01856 64 4XY 0.01674 0.00296 0.00189 0.02114 -0.00914 65 4XZ -0.00982 -0.01801 0.00135 0.01557 0.02381 66 4YZ -0.00231 -0.00784 0.00110 0.00088 -0.00566 67 8 H 1S 0.11928 0.13083 -0.18507 -0.06901 -0.02042 68 2S 0.10957 -0.14777 -0.19156 -0.01990 -0.03170 69 9 C 1S 0.01411 -0.01052 0.01214 -0.01735 0.00633 70 2S -0.03378 0.18469 -0.05921 0.06042 -0.00932 71 2PX -0.06173 -0.04867 0.03344 -0.07199 0.04914 72 2PY -0.20597 -0.25492 0.43700 0.22527 0.13930 73 2PZ 0.08850 -0.10700 -0.32714 -0.11387 -0.07021 74 3S 0.17794 -0.70806 0.40586 -0.78037 0.10754 75 3PX -0.02843 0.08646 -0.07311 0.01660 -0.01619 76 3PY 0.39477 0.94632 -0.83300 -0.51116 -0.29393 77 3PZ -0.11265 0.72821 0.62506 0.47232 0.38711 78 4XX -0.01501 -0.00296 -0.01572 0.03214 -0.01304 79 4YY 0.02264 -0.02064 0.04093 -0.00823 0.01243 80 4ZZ 0.00318 0.02966 -0.01538 -0.05401 0.01208 81 4XY 0.00123 -0.00138 -0.00014 -0.02159 -0.00356 82 4XZ -0.00667 -0.03359 -0.00083 -0.02354 -0.01526 83 4YZ 0.03077 -0.00807 -0.00359 0.00348 -0.00228 84 10 H 1S 0.04616 -0.24021 0.02362 -0.18952 -0.03860 85 2S -0.04559 -0.24080 0.04313 0.04146 -0.00022 86 11 H 1S 0.11333 -0.02482 0.06916 0.00901 -0.00950 87 2S -0.00381 -0.26613 0.04293 -0.15202 -0.07776 88 12 C 1S 0.01411 0.01052 -0.01214 -0.01735 -0.00633 89 2S -0.03378 -0.18469 0.05921 0.06042 0.00932 90 2PX -0.06173 0.04867 -0.03344 -0.07198 -0.04914 91 2PY 0.20597 -0.25492 0.43700 -0.22527 0.13929 92 2PZ 0.08850 0.10700 0.32714 -0.11387 0.07021 93 3S 0.17794 0.70806 -0.40586 -0.78037 -0.10754 94 3PX -0.02843 -0.08646 0.07311 0.01660 0.01619 95 3PY -0.39477 0.94632 -0.83300 0.51117 -0.29392 96 3PZ -0.11265 -0.72821 -0.62506 0.47232 -0.38711 97 4XX -0.01501 0.00296 0.01572 0.03214 0.01304 98 4YY 0.02264 0.02064 -0.04093 -0.00823 -0.01243 99 4ZZ 0.00318 -0.02966 0.01538 -0.05401 -0.01208 100 4XY -0.00123 -0.00138 -0.00014 0.02159 -0.00356 101 4XZ -0.00667 0.03359 0.00083 -0.02354 0.01526 102 4YZ -0.03077 -0.00807 -0.00359 -0.00348 -0.00228 103 13 H 1S 0.04616 0.24021 -0.02362 -0.18952 0.03860 104 2S -0.04559 0.24080 -0.04313 0.04146 0.00022 105 14 H 1S 0.11333 0.02482 -0.06916 0.00901 0.00950 106 2S -0.00381 0.26613 -0.04293 -0.15202 0.07776 107 15 C 1S 0.01387 0.00000 0.00000 0.01751 0.00000 108 2S 0.07679 0.00000 0.00000 0.02330 0.00000 109 2PX -0.01493 0.00000 0.00000 -0.15496 0.00000 110 2PY 0.00000 -0.16160 -0.02952 0.00000 -0.03153 111 2PZ 0.19894 0.00000 0.00000 -0.09085 0.00000 112 3S -0.34618 0.00000 0.00000 -0.21404 0.00000 113 3PX 0.07752 0.00000 0.00000 0.51642 0.00000 114 3PY 0.00000 0.26549 0.05336 0.00000 0.22439 115 3PZ -0.63155 0.00000 0.00000 0.14600 0.00000 116 4XX 0.00517 0.00000 0.00000 0.03023 0.00000 117 4YY 0.00573 0.00000 0.00000 0.01263 0.00000 118 4ZZ 0.02166 0.00000 0.00000 -0.00891 0.00000 119 4XY 0.00000 0.02148 0.01232 0.00000 -0.03130 120 4XZ 0.02252 0.00000 0.00000 0.00735 0.00000 121 4YZ 0.00000 -0.01151 0.00940 0.00000 -0.00581 122 16 C 1S 0.01392 -0.01366 -0.00950 0.01156 0.01186 123 2S -0.01915 0.08942 0.01282 -0.09637 0.11122 124 2PX -0.07042 0.01219 0.28417 -0.01646 -0.20745 125 2PY -0.23522 -0.35549 0.16379 -0.23137 -0.13723 126 2PZ -0.09971 -0.05608 0.10152 -0.05159 0.14581 127 3S 0.69419 -0.57797 0.23176 1.00502 -1.14086 128 3PX 0.00849 -0.27732 -1.04124 0.32517 1.15518 129 3PY 0.66825 1.16522 -0.48180 0.58712 0.20999 130 3PZ 0.42289 0.14742 -0.04495 0.17146 -0.72433 131 4XX 0.02429 0.04291 -0.00743 0.04058 -0.04872 132 4YY 0.02699 -0.02921 0.01660 0.01935 -0.01032 133 4ZZ -0.00255 -0.01889 0.00150 -0.02308 0.01674 134 4XY 0.00244 0.01390 -0.00907 0.03405 0.00151 135 4XZ 0.01661 -0.00623 -0.01371 0.02098 -0.01580 136 4YZ -0.02795 0.00548 0.00174 0.01372 -0.01185 137 17 C 1S 0.01392 0.01366 0.00950 0.01156 -0.01186 138 2S -0.01915 -0.08942 -0.01282 -0.09637 -0.11123 139 2PX -0.07042 -0.01219 -0.28417 -0.01646 0.20745 140 2PY 0.23522 -0.35549 0.16379 0.23137 -0.13723 141 2PZ -0.09971 0.05608 -0.10152 -0.05159 -0.14581 142 3S 0.69419 0.57797 -0.23176 1.00501 1.14086 143 3PX 0.00849 0.27732 1.04124 0.32517 -1.15518 144 3PY -0.66825 1.16522 -0.48180 -0.58713 0.20999 145 3PZ 0.42289 -0.14742 0.04495 0.17145 0.72433 146 4XX 0.02429 -0.04291 0.00743 0.04058 0.04872 147 4YY 0.02699 0.02921 -0.01660 0.01935 0.01032 148 4ZZ -0.00255 0.01889 -0.00150 -0.02308 -0.01674 149 4XY -0.00244 0.01390 -0.00907 -0.03405 0.00150 150 4XZ 0.01661 0.00623 0.01371 0.02098 0.01580 151 4YZ 0.02795 0.00548 0.00174 -0.01372 -0.01186 152 18 H 1S 0.05960 0.00000 0.00000 0.16195 0.00000 153 2S -0.01943 0.00000 0.00000 0.25193 0.00000 154 19 H 1S 0.13599 -0.17650 0.02044 0.00563 0.14310 155 2S -0.04056 -0.01457 0.04369 -0.00406 -0.23521 156 20 H 1S 0.13599 0.17650 -0.02044 0.00563 -0.14310 157 2S -0.04056 0.01457 -0.04369 -0.00406 0.23521 158 21 H 1S 0.18882 0.00000 0.00000 0.04694 0.00000 159 2S 0.36153 0.00000 0.00000 -0.01375 0.00000 160 22 O 1S -0.00032 -0.00949 -0.00338 -0.00099 0.01394 161 2S 0.17203 -0.01235 -0.09897 0.07928 0.00694 162 2PX 0.10912 -0.08393 -0.09231 -0.02828 0.07653 163 2PY -0.03629 -0.09766 0.00989 0.07237 0.05675 164 2PZ 0.13699 -0.14173 -0.06679 0.00097 0.08461 165 3S -0.53388 0.37184 0.50534 -0.24559 -0.66079 166 3PX -0.16988 0.15681 0.12869 -0.12012 -0.36491 167 3PY 0.04577 0.02117 0.05819 0.01797 -0.12299 168 3PZ 0.00949 0.03916 -0.05206 -0.04054 0.11267 169 4XX 0.02012 0.02816 -0.01734 -0.00217 -0.04530 170 4YY 0.05141 -0.02539 -0.02269 0.02980 0.00344 171 4ZZ 0.06023 -0.00770 -0.03404 0.02073 0.03595 172 4XY 0.01536 -0.02518 0.00366 0.00104 -0.02065 173 4XZ -0.00655 -0.00063 -0.01091 0.00532 0.01576 174 4YZ 0.00759 0.01209 -0.01946 0.00515 0.01688 175 23 O 1S -0.00032 0.00949 0.00338 -0.00099 -0.01394 176 2S 0.17203 0.01235 0.09897 0.07928 -0.00694 177 2PX 0.10912 0.08393 0.09231 -0.02828 -0.07653 178 2PY 0.03629 -0.09766 0.00989 -0.07237 0.05675 179 2PZ 0.13699 0.14173 0.06679 0.00097 -0.08461 180 3S -0.53388 -0.37184 -0.50534 -0.24560 0.66079 181 3PX -0.16988 -0.15681 -0.12869 -0.12013 0.36491 182 3PY -0.04577 0.02117 0.05819 -0.01797 -0.12299 183 3PZ 0.00949 -0.03916 0.05206 -0.04054 -0.11267 184 4XX 0.02012 -0.02816 0.01734 -0.00217 0.04530 185 4YY 0.05141 0.02539 0.02269 0.02980 -0.00344 186 4ZZ 0.06023 0.00770 0.03404 0.02073 -0.03595 187 4XY -0.01536 -0.02518 0.00366 -0.00104 -0.02065 188 4XZ -0.00655 0.00063 0.01091 0.00532 -0.01576 189 4YZ -0.00759 0.01209 -0.01946 -0.00515 0.01688 86 87 88 89 90 V V V V V Eigenvalues -- 0.76824 0.78468 0.80789 0.81095 0.82503 1 1 C 1S -0.00081 0.00528 0.01039 0.00448 -0.00580 2 2S -0.10657 0.05512 0.04152 0.11900 0.06310 3 2PX -0.11616 -0.06650 -0.34253 -0.05432 -0.08218 4 2PY 0.14815 0.05155 -0.01282 -0.16787 -0.04076 5 2PZ -0.02583 0.19890 -0.18692 -0.08986 0.00657 6 3S -0.28210 0.06090 -0.13244 -0.13763 0.18910 7 3PX 0.62554 0.36104 1.44896 0.35162 0.19458 8 3PY -0.09578 -0.15571 -0.03365 0.42553 -0.07264 9 3PZ 0.11987 -0.54918 0.90512 0.48297 0.21543 10 4XX -0.07497 0.00996 0.01319 0.03676 0.03370 11 4YY 0.04045 -0.01480 0.01046 -0.01404 -0.01509 12 4ZZ 0.00486 0.02917 -0.00841 0.00040 -0.00985 13 4XY -0.00173 -0.03386 -0.03487 -0.01608 -0.00735 14 4XZ 0.02045 0.05722 -0.00615 -0.01184 0.00950 15 4YZ 0.01097 0.02088 0.02207 0.00426 -0.00338 16 2 H 1S 0.01459 -0.04853 0.05522 0.01678 -0.01138 17 2S -0.10242 0.16556 0.01959 -0.14225 0.07158 18 3 C 1S -0.00542 0.00269 0.03801 0.01197 -0.00133 19 2S -0.31357 0.06951 -0.06203 0.25959 0.18437 20 2PX 0.10625 -0.03674 -0.23712 -0.14739 -0.06660 21 2PY 0.05429 0.09493 0.47665 0.00949 0.03030 22 2PZ -0.18631 -0.03563 0.24573 -0.08081 -0.04585 23 3S 0.03754 -0.60051 0.22664 -0.38565 -0.33170 24 3PX -0.15508 0.08631 0.50933 0.11098 0.09864 25 3PY -0.24908 -0.43476 -1.12141 -0.14116 -0.07457 26 3PZ 0.23717 0.05986 -0.92506 0.03393 0.02234 27 4XX 0.01812 0.01813 -0.02544 0.03124 0.00591 28 4YY -0.04614 -0.01330 0.09637 0.02316 0.01828 29 4ZZ -0.02465 0.00203 -0.02838 -0.00267 -0.00403 30 4XY 0.05118 0.05595 0.02138 0.01271 -0.00293 31 4XZ 0.04129 -0.01266 -0.01672 -0.02517 -0.00112 32 4YZ -0.00501 -0.02286 -0.00727 0.02041 0.01960 33 4 H 1S 0.11285 0.25474 0.24935 0.09514 -0.03165 34 2S 0.03772 -0.02955 -0.21311 0.01994 0.08684 35 5 C 1S -0.00542 0.00269 -0.03801 0.01197 -0.00133 36 2S -0.31357 0.06951 0.06203 0.25959 0.18437 37 2PX 0.10625 -0.03674 0.23712 -0.14739 -0.06660 38 2PY -0.05429 -0.09493 0.47665 -0.00949 -0.03030 39 2PZ -0.18631 -0.03563 -0.24573 -0.08081 -0.04585 40 3S 0.03754 -0.60051 -0.22664 -0.38565 -0.33170 41 3PX -0.15508 0.08631 -0.50933 0.11098 0.09864 42 3PY 0.24908 0.43476 -1.12141 0.14116 0.07457 43 3PZ 0.23717 0.05986 0.92506 0.03393 0.02234 44 4XX 0.01812 0.01813 0.02544 0.03124 0.00591 45 4YY -0.04614 -0.01330 -0.09637 0.02316 0.01828 46 4ZZ -0.02465 0.00203 0.02838 -0.00267 -0.00403 47 4XY -0.05118 -0.05595 0.02138 -0.01271 0.00293 48 4XZ 0.04129 -0.01266 0.01672 -0.02517 -0.00112 49 4YZ 0.00501 0.02286 -0.00727 -0.02041 -0.01960 50 6 H 1S 0.11285 0.25474 -0.24935 0.09514 -0.03165 51 2S 0.03772 -0.02955 0.21311 0.01994 0.08684 52 7 C 1S -0.00081 0.00528 -0.01039 0.00448 -0.00580 53 2S -0.10657 0.05512 -0.04152 0.11900 0.06310 54 2PX -0.11616 -0.06650 0.34253 -0.05432 -0.08218 55 2PY -0.14815 -0.05155 -0.01282 0.16787 0.04076 56 2PZ -0.02583 0.19890 0.18692 -0.08986 0.00657 57 3S -0.28210 0.06090 0.13244 -0.13763 0.18910 58 3PX 0.62554 0.36104 -1.44896 0.35162 0.19458 59 3PY 0.09578 0.15571 -0.03365 -0.42553 0.07264 60 3PZ 0.11987 -0.54918 -0.90512 0.48298 0.21543 61 4XX -0.07497 0.00996 -0.01319 0.03676 0.03370 62 4YY 0.04045 -0.01480 -0.01046 -0.01404 -0.01509 63 4ZZ 0.00486 0.02917 0.00841 0.00040 -0.00985 64 4XY 0.00173 0.03386 -0.03487 0.01608 0.00735 65 4XZ 0.02045 0.05722 0.00615 -0.01184 0.00950 66 4YZ -0.01097 -0.02088 0.02207 -0.00426 0.00338 67 8 H 1S 0.01459 -0.04853 -0.05522 0.01678 -0.01138 68 2S -0.10242 0.16556 -0.01959 -0.14225 0.07158 69 9 C 1S -0.00304 -0.00227 0.00138 0.01425 0.01602 70 2S -0.12957 0.05630 0.02644 0.21347 0.02670 71 2PX 0.07937 0.06744 0.05086 -0.14888 0.21748 72 2PY -0.04440 -0.06047 0.03082 0.06141 -0.02482 73 2PZ -0.02967 0.06403 0.04040 0.02562 0.00368 74 3S 0.43101 0.25719 -0.31141 -0.77464 -0.35631 75 3PX -0.37088 -0.30360 -0.23458 0.09052 -0.42072 76 3PY 0.29206 0.21103 -0.47967 -0.42639 -0.17244 77 3PZ 0.26734 -0.20649 -0.14282 -0.16545 -0.04995 78 4XX -0.02626 -0.00929 0.02953 0.06041 0.04731 79 4YY 0.01144 0.02813 0.00635 -0.00800 -0.02140 80 4ZZ 0.00721 -0.00029 -0.03927 -0.00853 -0.01439 81 4XY 0.05695 0.01669 -0.00261 0.08798 0.01355 82 4XZ -0.01067 -0.05033 -0.03283 0.04061 -0.01276 83 4YZ 0.02376 -0.03214 0.00081 -0.00567 0.00820 84 10 H 1S -0.02368 -0.09290 -0.05659 0.40679 0.16100 85 2S -0.12601 0.30724 0.31774 -0.15881 0.21640 86 11 H 1S -0.21160 -0.00610 0.23336 -0.06786 0.19281 87 2S -0.28739 -0.22227 -0.04640 0.45339 -0.19289 88 12 C 1S -0.00304 -0.00227 -0.00138 0.01425 0.01602 89 2S -0.12957 0.05630 -0.02644 0.21347 0.02670 90 2PX 0.07937 0.06744 -0.05086 -0.14888 0.21749 91 2PY 0.04440 0.06047 0.03082 -0.06141 0.02482 92 2PZ -0.02967 0.06403 -0.04040 0.02562 0.00368 93 3S 0.43101 0.25719 0.31141 -0.77464 -0.35631 94 3PX -0.37088 -0.30360 0.23458 0.09052 -0.42072 95 3PY -0.29206 -0.21103 -0.47967 0.42639 0.17244 96 3PZ 0.26734 -0.20649 0.14282 -0.16545 -0.04995 97 4XX -0.02626 -0.00929 -0.02953 0.06041 0.04731 98 4YY 0.01144 0.02813 -0.00635 -0.00800 -0.02140 99 4ZZ 0.00721 -0.00029 0.03927 -0.00853 -0.01439 100 4XY -0.05695 -0.01669 -0.00261 -0.08798 -0.01355 101 4XZ -0.01067 -0.05033 0.03283 0.04061 -0.01276 102 4YZ -0.02376 0.03214 0.00081 0.00567 -0.00820 103 13 H 1S -0.02368 -0.09290 0.05659 0.40679 0.16100 104 2S -0.12601 0.30724 -0.31774 -0.15881 0.21640 105 14 H 1S -0.21160 -0.00610 -0.23336 -0.06786 0.19281 106 2S -0.28739 -0.22227 0.04640 0.45339 -0.19289 107 15 C 1S -0.03417 0.03558 0.00000 -0.01197 -0.00934 108 2S -0.24060 -0.01727 0.00000 0.47396 0.44157 109 2PX -0.01500 -0.13310 0.00000 0.30020 -0.49624 110 2PY 0.00000 0.00000 -0.09108 0.00000 0.00000 111 2PZ 0.02295 -0.18364 0.00000 0.49069 -0.44428 112 3S 0.70932 -0.17677 0.00000 -0.81040 -0.81993 113 3PX -0.04191 0.69847 0.00000 -0.57480 1.20627 114 3PY 0.00000 0.00000 0.21987 0.00000 0.00000 115 3PZ 0.02809 0.53094 0.00000 -1.09017 0.90029 116 4XX -0.01962 0.11023 0.00000 0.02679 -0.14290 117 4YY 0.04113 0.00571 0.00000 0.08015 0.07707 118 4ZZ -0.06741 -0.07468 0.00000 -0.05360 0.11033 119 4XY 0.00000 0.00000 -0.00378 0.00000 0.00000 120 4XZ -0.03106 0.03788 0.00000 0.02357 -0.00340 121 4YZ 0.00000 0.00000 -0.00165 0.00000 0.00000 122 16 C 1S -0.01499 -0.01411 0.01303 -0.00868 0.00519 123 2S -0.29998 0.09703 0.05982 0.23153 0.12181 124 2PX -0.14955 0.10588 -0.14359 -0.10166 -0.01521 125 2PY -0.02730 0.05633 -0.25270 -0.06052 -0.08873 126 2PZ -0.07950 0.12790 0.01259 -0.01276 0.14237 127 3S 0.99478 -0.07936 -0.15929 0.00579 0.02672 128 3PX 0.14078 -0.24902 1.05621 0.52174 0.10458 129 3PY 0.36700 0.10149 1.56466 0.06700 0.21851 130 3PZ 0.25293 -0.29596 0.18225 0.16109 -0.42305 131 4XX 0.05352 0.01419 0.03655 0.00305 -0.01071 132 4YY -0.01885 0.03955 -0.02013 0.04827 0.03756 133 4ZZ -0.06950 -0.05990 0.00199 -0.03387 -0.00308 134 4XY -0.03402 0.03142 0.01617 -0.00191 -0.02739 135 4XZ -0.01101 0.01873 0.02258 0.01981 0.01905 136 4YZ 0.01564 0.03722 0.00248 0.07797 0.07299 137 17 C 1S -0.01499 -0.01411 -0.01303 -0.00868 0.00519 138 2S -0.29998 0.09703 -0.05982 0.23153 0.12181 139 2PX -0.14955 0.10588 0.14359 -0.10166 -0.01521 140 2PY 0.02730 -0.05633 -0.25270 0.06052 0.08873 141 2PZ -0.07950 0.12790 -0.01259 -0.01276 0.14237 142 3S 0.99478 -0.07936 0.15929 0.00579 0.02672 143 3PX 0.14078 -0.24902 -1.05621 0.52175 0.10458 144 3PY -0.36700 -0.10149 1.56466 -0.06700 -0.21851 145 3PZ 0.25293 -0.29596 -0.18225 0.16109 -0.42305 146 4XX 0.05352 0.01419 -0.03655 0.00305 -0.01071 147 4YY -0.01885 0.03955 0.02013 0.04827 0.03756 148 4ZZ -0.06950 -0.05990 -0.00199 -0.03387 -0.00308 149 4XY 0.03402 -0.03142 0.01617 0.00191 0.02739 150 4XZ -0.01101 0.01873 -0.02258 0.01981 0.01905 151 4YZ -0.01564 -0.03722 0.00248 -0.07797 -0.07299 152 18 H 1S -0.31092 0.61491 0.00000 0.05406 -0.58467 153 2S -0.07523 0.04823 0.00000 -0.39187 1.70323 154 19 H 1S -0.26445 -0.36968 0.00211 -0.17815 -0.18853 155 2S 0.08992 0.10299 -0.18004 0.39933 -0.07017 156 20 H 1S -0.26445 -0.36968 -0.00211 -0.17815 -0.18853 157 2S 0.08992 0.10299 0.18004 0.39933 -0.07017 158 21 H 1S -0.35558 -0.09204 0.00000 -0.34955 0.32887 159 2S 0.07117 -0.07097 0.00000 1.13009 -0.87936 160 22 O 1S 0.01870 -0.00077 0.00104 0.00012 0.00086 161 2S -0.24331 0.10613 -0.08986 0.04084 0.05495 162 2PX 0.14928 -0.18835 -0.04017 -0.00175 0.06317 163 2PY 0.19000 -0.02723 0.00581 0.04343 0.04379 164 2PZ 0.03243 0.04745 -0.06585 -0.04446 0.06255 165 3S -0.04309 -0.20235 0.03460 0.14292 0.05469 166 3PX -0.27217 0.05467 0.00194 0.13370 -0.08802 167 3PY -0.23479 0.03993 -0.12697 0.00943 0.01950 168 3PZ -0.01926 -0.05627 0.12711 0.08836 -0.12000 169 4XX -0.08486 0.00815 -0.01807 0.03038 0.06412 170 4YY -0.08813 0.03611 -0.04532 -0.01470 -0.00777 171 4ZZ -0.03326 0.05465 -0.01618 0.02596 -0.00820 172 4XY 0.00551 0.01521 -0.02912 -0.01146 -0.06481 173 4XZ -0.00737 -0.01594 0.02477 -0.04168 -0.02494 174 4YZ 0.00388 0.01730 0.00742 0.03505 -0.00847 175 23 O 1S 0.01870 -0.00077 -0.00104 0.00012 0.00086 176 2S -0.24331 0.10613 0.08986 0.04084 0.05495 177 2PX 0.14928 -0.18835 0.04017 -0.00175 0.06317 178 2PY -0.19000 0.02723 0.00581 -0.04343 -0.04379 179 2PZ 0.03243 0.04745 0.06585 -0.04446 0.06255 180 3S -0.04309 -0.20235 -0.03460 0.14292 0.05469 181 3PX -0.27217 0.05467 -0.00194 0.13370 -0.08802 182 3PY 0.23479 -0.03993 -0.12697 -0.00943 -0.01950 183 3PZ -0.01926 -0.05627 -0.12711 0.08836 -0.12000 184 4XX -0.08486 0.00815 0.01807 0.03038 0.06412 185 4YY -0.08813 0.03611 0.04532 -0.01470 -0.00777 186 4ZZ -0.03326 0.05465 0.01618 0.02596 -0.00820 187 4XY -0.00551 -0.01521 -0.02912 0.01146 0.06481 188 4XZ -0.00737 -0.01594 -0.02477 -0.04168 -0.02494 189 4YZ -0.00388 -0.01730 0.00742 -0.03505 0.00847 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 -0.00834 0.02251 -0.01139 0.01317 2 2S 0.03453 -0.06493 -0.07068 -0.12373 -0.09841 3 2PX 0.01374 0.05316 0.05581 0.10851 -0.00896 4 2PY -0.10927 0.17874 -0.31663 0.24642 -0.17501 5 2PZ -0.44488 -0.25813 -0.01781 -0.08901 0.01107 6 3S -0.67090 0.95511 -0.60311 0.17450 -0.14092 7 3PX -0.39534 -0.42134 -0.83061 -0.50541 0.11010 8 3PY 0.70159 -1.04778 1.35584 -0.70984 0.77343 9 3PZ 2.47895 1.08484 0.27823 0.22594 0.03642 10 4XX -0.03399 -0.00082 -0.03587 -0.00382 -0.01840 11 4YY -0.01675 0.00298 0.02848 0.02966 0.02785 12 4ZZ 0.03581 0.00318 -0.00152 -0.04862 -0.02591 13 4XY 0.02050 -0.01980 0.01351 0.03311 0.00808 14 4XZ 0.01962 -0.01075 0.02142 -0.00553 -0.00054 15 4YZ -0.02527 0.02138 -0.00169 -0.02289 -0.01019 16 2 H 1S -0.03773 -0.05341 0.18463 -0.02836 0.18559 17 2S -0.19719 0.43614 -0.79589 0.28700 -0.62510 18 3 C 1S -0.01961 0.01825 0.00701 -0.00065 -0.02842 19 2S -0.04792 -0.14568 -0.17309 -0.37232 0.38833 20 2PX 0.42899 -0.35316 0.10173 -0.02394 0.40840 21 2PY -0.04542 -0.43572 0.22167 -0.15425 0.30277 22 2PZ -0.13117 0.19717 -0.13971 -0.05991 -0.22620 23 3S 0.98984 -1.20823 1.44161 0.95623 -0.96948 24 3PX -2.17432 1.38545 -1.20679 0.19851 -1.00824 25 3PY 0.23099 2.26958 -0.49145 0.65449 -0.75493 26 3PZ 0.51214 -1.01981 0.70928 -0.07146 0.56275 27 4XX 0.01202 0.01981 -0.01105 -0.05589 0.00273 28 4YY -0.00878 -0.09355 0.03885 -0.01316 0.01621 29 4ZZ 0.00378 0.01069 -0.00589 0.01477 0.02432 30 4XY -0.01141 0.00208 0.01119 -0.00636 -0.07525 31 4XZ 0.00307 -0.01595 -0.01201 0.00621 0.04429 32 4YZ 0.00957 0.00242 -0.00231 0.00517 0.04969 33 4 H 1S -0.18786 0.22373 -0.00852 -0.12228 -0.37395 34 2S 0.90607 -1.59164 0.58253 -0.41720 1.46876 35 5 C 1S 0.01961 -0.01825 -0.00701 -0.00065 -0.02842 36 2S 0.04792 0.14568 0.17309 -0.37232 0.38833 37 2PX -0.42899 0.35316 -0.10173 -0.02394 0.40840 38 2PY -0.04542 -0.43572 0.22167 0.15425 -0.30277 39 2PZ 0.13117 -0.19717 0.13971 -0.05991 -0.22620 40 3S -0.98984 1.20823 -1.44161 0.95623 -0.96948 41 3PX 2.17432 -1.38545 1.20679 0.19851 -1.00824 42 3PY 0.23099 2.26958 -0.49145 -0.65450 0.75493 43 3PZ -0.51214 1.01981 -0.70928 -0.07146 0.56275 44 4XX -0.01202 -0.01981 0.01105 -0.05589 0.00273 45 4YY 0.00878 0.09355 -0.03885 -0.01316 0.01621 46 4ZZ -0.00378 -0.01069 0.00589 0.01477 0.02432 47 4XY -0.01141 0.00208 0.01119 0.00636 0.07525 48 4XZ -0.00307 0.01595 0.01201 0.00621 0.04429 49 4YZ 0.00957 0.00242 -0.00231 -0.00517 -0.04969 50 6 H 1S 0.18786 -0.22373 0.00852 -0.12228 -0.37395 51 2S -0.90607 1.59164 -0.58253 -0.41720 1.46876 52 7 C 1S 0.00205 0.00834 -0.02251 -0.01139 0.01317 53 2S -0.03453 0.06493 0.07068 -0.12373 -0.09841 54 2PX -0.01374 -0.05316 -0.05581 0.10851 -0.00896 55 2PY -0.10927 0.17874 -0.31663 -0.24642 0.17501 56 2PZ 0.44488 0.25813 0.01781 -0.08901 0.01107 57 3S 0.67090 -0.95511 0.60311 0.17450 -0.14092 58 3PX 0.39534 0.42134 0.83061 -0.50541 0.11010 59 3PY 0.70159 -1.04778 1.35584 0.70984 -0.77343 60 3PZ -2.47895 -1.08484 -0.27823 0.22594 0.03642 61 4XX 0.03399 0.00082 0.03587 -0.00382 -0.01840 62 4YY 0.01675 -0.00298 -0.02848 0.02966 0.02785 63 4ZZ -0.03581 -0.00318 0.00152 -0.04862 -0.02591 64 4XY 0.02050 -0.01980 0.01351 -0.03311 -0.00808 65 4XZ -0.01962 0.01075 -0.02142 -0.00553 -0.00054 66 4YZ -0.02527 0.02138 -0.00169 0.02289 0.01019 67 8 H 1S 0.03773 0.05341 -0.18463 -0.02836 0.18559 68 2S 0.19719 -0.43614 0.79589 0.28700 -0.62510 69 9 C 1S 0.00153 -0.01388 0.01614 0.00603 0.01255 70 2S 0.02843 0.09856 -0.06779 -0.29109 -0.13012 71 2PX 0.12664 -0.41771 -0.55676 -0.32192 0.18199 72 2PY 0.33383 0.13665 0.02184 -0.07269 -0.10158 73 2PZ -0.23423 -0.04857 -0.14634 -0.07572 -0.12675 74 3S -0.18578 -0.66740 0.35383 0.37376 0.39188 75 3PX -0.43238 1.23451 1.81112 0.64548 -0.39316 76 3PY -1.77302 -0.66873 -0.30186 0.24332 0.12705 77 3PZ 1.42932 0.60943 0.33694 0.45961 0.15035 78 4XX 0.00179 0.00373 0.01092 -0.01338 0.00591 79 4YY 0.03144 0.01586 -0.00070 -0.03233 -0.01566 80 4ZZ -0.03027 -0.03729 0.00772 0.00185 0.01090 81 4XY -0.00637 0.01347 0.01069 0.04337 -0.01911 82 4XZ -0.02628 0.03377 0.01090 0.05964 -0.01765 83 4YZ 0.01124 0.00040 0.01370 0.08288 0.04898 84 10 H 1S -0.11619 0.10041 0.17318 0.26793 0.05821 85 2S 0.25373 -0.62307 -1.05285 -0.93403 0.03483 86 11 H 1S 0.04579 -0.18304 -0.03137 -0.14312 0.15168 87 2S -0.29095 0.86870 0.80390 0.25518 -0.49381 88 12 C 1S -0.00153 0.01388 -0.01614 0.00603 0.01255 89 2S -0.02843 -0.09856 0.06779 -0.29109 -0.13012 90 2PX -0.12664 0.41771 0.55676 -0.32192 0.18199 91 2PY 0.33383 0.13665 0.02184 0.07269 0.10158 92 2PZ 0.23423 0.04857 0.14634 -0.07572 -0.12675 93 3S 0.18578 0.66740 -0.35383 0.37376 0.39188 94 3PX 0.43238 -1.23451 -1.81112 0.64548 -0.39316 95 3PY -1.77302 -0.66873 -0.30186 -0.24332 -0.12705 96 3PZ -1.42932 -0.60943 -0.33694 0.45961 0.15035 97 4XX -0.00179 -0.00373 -0.01092 -0.01338 0.00591 98 4YY -0.03144 -0.01586 0.00070 -0.03233 -0.01566 99 4ZZ 0.03027 0.03729 -0.00772 0.00185 0.01090 100 4XY -0.00637 0.01347 0.01069 -0.04337 0.01911 101 4XZ 0.02628 -0.03377 -0.01090 0.05964 -0.01765 102 4YZ 0.01124 0.00040 0.01370 -0.08288 -0.04898 103 13 H 1S 0.11619 -0.10041 -0.17318 0.26793 0.05821 104 2S -0.25373 0.62307 1.05285 -0.93403 0.03483 105 14 H 1S -0.04579 0.18304 0.03137 -0.14312 0.15168 106 2S 0.29095 -0.86870 -0.80390 0.25518 -0.49381 107 15 C 1S 0.00000 0.00000 0.00000 0.04525 0.02300 108 2S 0.00000 0.00000 0.00000 0.14865 -0.15169 109 2PX 0.00000 0.00000 0.00000 -0.01826 0.20529 110 2PY -0.02733 0.01477 0.05104 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.20519 0.04651 112 3S 0.00000 0.00000 0.00000 -0.25000 0.34630 113 3PX 0.00000 0.00000 0.00000 0.28562 -0.43454 114 3PY 0.09056 -0.00376 -0.05824 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.28274 -0.23642 116 4XX 0.00000 0.00000 0.00000 0.00338 0.03106 117 4YY 0.00000 0.00000 0.00000 0.03158 -0.00685 118 4ZZ 0.00000 0.00000 0.00000 0.05541 -0.00413 119 4XY 0.00380 0.01179 -0.00074 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.01315 0.00649 121 4YZ -0.02507 -0.00957 -0.02466 0.00000 0.00000 122 16 C 1S 0.01632 0.00065 -0.02093 -0.01319 -0.00671 123 2S -0.14798 -0.10046 0.23412 0.14189 0.06055 124 2PX -0.10365 0.00018 -0.02277 0.00154 -0.02373 125 2PY -0.13453 -0.12154 0.11045 0.10064 0.03549 126 2PZ 0.06792 0.13272 -0.21773 -0.23709 -0.14448 127 3S 0.55304 -0.14876 0.03945 -0.61018 -0.02769 128 3PX 0.91142 0.26051 0.09619 -0.19678 0.03724 129 3PY 0.64323 0.51590 -0.86643 -0.15644 -0.07599 130 3PZ -0.33381 -0.77127 0.82647 0.24297 0.45948 131 4XX 0.02070 -0.01794 0.06125 -0.01481 0.01394 132 4YY -0.01579 -0.01356 0.02416 0.02513 0.01476 133 4ZZ -0.00059 -0.00470 -0.05308 -0.02202 -0.02152 134 4XY 0.01162 0.00531 -0.01026 -0.04692 -0.02496 135 4XZ 0.01280 -0.00198 -0.00167 0.03318 0.01169 136 4YZ 0.00303 -0.00192 0.01429 0.02823 0.01069 137 17 C 1S -0.01632 -0.00065 0.02093 -0.01319 -0.00671 138 2S 0.14798 0.10046 -0.23412 0.14189 0.06055 139 2PX 0.10365 -0.00018 0.02277 0.00154 -0.02373 140 2PY -0.13453 -0.12154 0.11045 -0.10064 -0.03549 141 2PZ -0.06792 -0.13272 0.21773 -0.23709 -0.14448 142 3S -0.55304 0.14876 -0.03945 -0.61018 -0.02769 143 3PX -0.91142 -0.26051 -0.09619 -0.19678 0.03724 144 3PY 0.64323 0.51590 -0.86643 0.15644 0.07599 145 3PZ 0.33381 0.77127 -0.82647 0.24298 0.45948 146 4XX -0.02070 0.01794 -0.06125 -0.01481 0.01394 147 4YY 0.01579 0.01356 -0.02416 0.02513 0.01476 148 4ZZ 0.00059 0.00470 0.05308 -0.02202 -0.02152 149 4XY 0.01162 0.00531 -0.01026 0.04692 0.02496 150 4XZ -0.01280 0.00198 0.00167 0.03318 0.01169 151 4YZ 0.00303 -0.00192 0.01429 -0.02823 -0.01069 152 18 H 1S 0.00000 0.00000 0.00000 0.23245 0.22347 153 2S 0.00000 0.00000 0.00000 0.21659 -0.56807 154 19 H 1S 0.09477 0.10005 -0.29301 -0.21913 -0.11289 155 2S -0.37230 -0.54481 0.98642 0.47066 0.41647 156 20 H 1S -0.09477 -0.10005 0.29301 -0.21913 -0.11289 157 2S 0.37230 0.54481 -0.98642 0.47066 0.41647 158 21 H 1S 0.00000 0.00000 0.00000 0.38375 0.12102 159 2S 0.00000 0.00000 0.00000 -0.39266 0.12257 160 22 O 1S 0.00002 0.00394 -0.00838 0.00374 0.00482 161 2S 0.05858 0.01930 -0.01436 0.14645 0.05327 162 2PX 0.02897 0.01897 -0.05676 -0.12603 -0.05977 163 2PY -0.08761 -0.04844 -0.04708 0.07684 0.02729 164 2PZ 0.02080 0.01350 -0.12406 0.10912 0.09653 165 3S -0.25458 -0.21276 0.09287 -0.26239 -0.19507 166 3PX -0.06847 -0.11681 0.14765 0.07080 0.03294 167 3PY 0.03043 0.00017 0.14313 -0.10197 -0.05900 168 3PZ 0.03679 -0.02217 0.17700 -0.15025 -0.09145 169 4XX 0.01475 0.01145 -0.00999 0.04522 0.01264 170 4YY 0.00091 -0.00544 -0.01256 0.03737 0.02017 171 4ZZ 0.03348 0.01903 -0.00331 0.04901 0.02182 172 4XY 0.00011 -0.00239 0.01946 -0.03540 0.00194 173 4XZ -0.00787 -0.00221 0.03201 -0.01145 0.00067 174 4YZ 0.01223 0.00209 0.01516 0.00456 0.00811 175 23 O 1S -0.00002 -0.00394 0.00838 0.00374 0.00482 176 2S -0.05858 -0.01930 0.01436 0.14645 0.05327 177 2PX -0.02897 -0.01897 0.05676 -0.12603 -0.05977 178 2PY -0.08761 -0.04844 -0.04708 -0.07684 -0.02729 179 2PZ -0.02080 -0.01350 0.12406 0.10912 0.09653 180 3S 0.25458 0.21276 -0.09287 -0.26239 -0.19507 181 3PX 0.06847 0.11682 -0.14765 0.07080 0.03294 182 3PY 0.03043 0.00017 0.14313 0.10197 0.05900 183 3PZ -0.03679 0.02217 -0.17700 -0.15025 -0.09145 184 4XX -0.01475 -0.01145 0.00999 0.04522 0.01264 185 4YY -0.00091 0.00544 0.01256 0.03737 0.02017 186 4ZZ -0.03348 -0.01903 0.00331 0.04901 0.02182 187 4XY 0.00011 -0.00239 0.01946 0.03540 -0.00194 188 4XZ 0.00787 0.00221 -0.03201 -0.01145 0.00067 189 4YZ 0.01223 0.00209 0.01516 -0.00456 -0.00811 96 97 98 99 100 V V V V V Eigenvalues -- 0.86754 0.88028 0.89900 0.91603 0.92073 1 1 C 1S -0.02952 0.01539 -0.01321 -0.00800 0.00130 2 2S 0.39067 -0.20119 -0.00055 -0.00686 0.03539 3 2PX 0.00823 -0.04000 0.05608 0.05267 -0.17704 4 2PY 0.49437 -0.15515 0.21029 0.10771 -0.03907 5 2PZ -0.07811 -0.09012 -0.04711 -0.07719 0.04367 6 3S -0.82577 0.43776 -0.11504 0.12670 -0.22897 7 3PX 0.38253 1.59849 -0.15595 -0.01639 1.72230 8 3PY -1.07448 0.41129 -0.63340 -0.33547 -0.01493 9 3PZ 0.22419 0.29483 0.57826 0.37371 -0.49192 10 4XX 0.06878 -0.02132 -0.00096 0.01886 0.02359 11 4YY -0.11073 0.02926 0.01744 0.00068 0.02516 12 4ZZ 0.06435 -0.02015 -0.02784 -0.01916 -0.05042 13 4XY -0.00317 -0.01884 0.01551 -0.00710 0.03876 14 4XZ -0.01744 -0.04952 -0.00838 -0.01818 -0.08195 15 4YZ 0.00882 -0.00820 -0.02008 -0.00925 -0.02893 16 2 H 1S -0.43976 0.11322 -0.08869 -0.07566 0.03723 17 2S 1.38447 -0.52755 0.38245 0.23091 -0.12603 18 3 C 1S 0.00142 -0.00009 -0.00345 0.00544 0.00066 19 2S 0.09723 0.05395 -0.24842 -0.13515 0.43861 20 2PX 0.05927 -0.25618 0.07063 -0.24353 0.09654 21 2PY 0.16181 -0.18801 -0.06693 -0.14977 0.11892 22 2PZ -0.09851 0.04499 -0.05195 0.11419 -0.06423 23 3S -0.00082 -0.43394 0.58996 0.59582 -1.37051 24 3PX 0.04669 1.23284 -0.00138 0.54711 0.44185 25 3PY -0.67548 -0.13813 0.38530 0.46196 -0.95838 26 3PZ -0.02204 -0.61845 0.04061 -0.24394 -0.32754 27 4XX -0.01196 0.02392 0.00271 0.01510 0.00443 28 4YY 0.04539 -0.03113 -0.01201 0.00833 0.03323 29 4ZZ -0.00541 -0.01235 -0.02224 -0.05565 0.02944 30 4XY -0.03227 0.01155 -0.00849 0.02595 -0.01351 31 4XZ 0.00452 -0.00680 0.04720 -0.01211 0.01373 32 4YZ 0.02060 -0.00048 0.03096 0.00925 0.00937 33 4 H 1S -0.06271 0.09065 -0.13191 0.09994 -0.20825 34 2S 0.31051 -0.64828 -0.10662 -0.72412 0.55129 35 5 C 1S -0.00142 0.00009 -0.00345 0.00544 -0.00066 36 2S -0.09723 -0.05395 -0.24842 -0.13515 -0.43861 37 2PX -0.05927 0.25618 0.07063 -0.24353 -0.09654 38 2PY 0.16181 -0.18801 0.06693 0.14977 0.11892 39 2PZ 0.09851 -0.04499 -0.05195 0.11419 0.06423 40 3S 0.00082 0.43394 0.58996 0.59582 1.37051 41 3PX -0.04669 -1.23284 -0.00138 0.54711 -0.44185 42 3PY -0.67548 -0.13813 -0.38530 -0.46196 -0.95838 43 3PZ 0.02204 0.61845 0.04061 -0.24394 0.32754 44 4XX 0.01196 -0.02392 0.00271 0.01510 -0.00443 45 4YY -0.04539 0.03113 -0.01201 0.00833 -0.03323 46 4ZZ 0.00541 0.01235 -0.02224 -0.05565 -0.02944 47 4XY -0.03227 0.01155 0.00849 -0.02595 -0.01351 48 4XZ -0.00452 0.00680 0.04720 -0.01211 -0.01373 49 4YZ 0.02060 -0.00048 -0.03096 -0.00925 0.00937 50 6 H 1S 0.06271 -0.09065 -0.13191 0.09994 0.20825 51 2S -0.31052 0.64828 -0.10662 -0.72412 -0.55129 52 7 C 1S 0.02952 -0.01539 -0.01321 -0.00800 -0.00130 53 2S -0.39067 0.20119 -0.00055 -0.00686 -0.03539 54 2PX -0.00823 0.04000 0.05608 0.05267 0.17704 55 2PY 0.49437 -0.15515 -0.21029 -0.10771 -0.03907 56 2PZ 0.07811 0.09012 -0.04711 -0.07719 -0.04367 57 3S 0.82577 -0.43776 -0.11504 0.12670 0.22897 58 3PX -0.38253 -1.59849 -0.15595 -0.01639 -1.72230 59 3PY -1.07448 0.41129 0.63340 0.33547 -0.01493 60 3PZ -0.22419 -0.29483 0.57826 0.37371 0.49192 61 4XX -0.06878 0.02132 -0.00096 0.01886 -0.02359 62 4YY 0.11073 -0.02926 0.01744 0.00068 -0.02516 63 4ZZ -0.06435 0.02015 -0.02784 -0.01916 0.05042 64 4XY -0.00317 -0.01884 -0.01551 0.00710 0.03876 65 4XZ 0.01744 0.04952 -0.00838 -0.01818 0.08195 66 4YZ 0.00882 -0.00820 0.02008 0.00925 -0.02893 67 8 H 1S 0.43976 -0.11322 -0.08869 -0.07566 -0.03723 68 2S -1.38447 0.52755 0.38245 0.23091 0.12603 69 9 C 1S 0.00606 0.00286 0.01034 0.01093 0.00767 70 2S 0.01657 -0.10388 0.07682 0.06288 -0.24934 71 2PX -0.12123 0.29719 0.20610 0.45757 -0.23659 72 2PY 0.15450 0.03539 0.00378 0.02229 -0.14494 73 2PZ 0.04926 -0.18557 0.01069 0.03901 -0.12765 74 3S -0.12184 0.33107 -0.54011 -0.47645 0.65883 75 3PX 0.22963 -1.13288 -0.52907 -0.60844 0.06864 76 3PY -0.44983 -0.05308 -0.13658 -0.16265 0.72062 77 3PZ 0.07010 0.72303 0.14062 0.08349 0.00300 78 4XX 0.01077 -0.00428 0.02174 0.03276 -0.00679 79 4YY 0.01369 -0.00462 -0.00934 -0.01148 -0.02498 80 4ZZ -0.01482 0.00102 0.00112 -0.00378 0.00706 81 4XY 0.01189 0.00275 0.02247 -0.08689 0.03500 82 4XZ 0.03320 0.05020 -0.01706 -0.01920 0.10288 83 4YZ -0.03463 0.01878 0.04229 0.02326 0.02261 84 10 H 1S 0.10174 0.04454 0.17233 -0.17476 0.41368 85 2S -0.11642 0.03303 0.21569 0.58406 -0.87981 86 11 H 1S -0.08670 -0.08202 0.10478 0.37890 -0.17613 87 2S 0.35611 -0.68266 -0.30327 -0.59593 0.07872 88 12 C 1S -0.00606 -0.00286 0.01034 0.01093 -0.00767 89 2S -0.01657 0.10388 0.07682 0.06288 0.24934 90 2PX 0.12123 -0.29719 0.20610 0.45757 0.23659 91 2PY 0.15450 0.03539 -0.00378 -0.02229 -0.14494 92 2PZ -0.04926 0.18557 0.01069 0.03901 0.12765 93 3S 0.12184 -0.33107 -0.54011 -0.47645 -0.65883 94 3PX -0.22963 1.13288 -0.52907 -0.60844 -0.06864 95 3PY -0.44983 -0.05308 0.13658 0.16265 0.72062 96 3PZ -0.07010 -0.72303 0.14062 0.08349 -0.00300 97 4XX -0.01077 0.00428 0.02174 0.03276 0.00679 98 4YY -0.01369 0.00462 -0.00934 -0.01148 0.02498 99 4ZZ 0.01482 -0.00102 0.00112 -0.00378 -0.00706 100 4XY 0.01189 0.00275 -0.02247 0.08689 0.03500 101 4XZ -0.03320 -0.05020 -0.01706 -0.01920 -0.10288 102 4YZ -0.03463 0.01878 -0.04229 -0.02326 0.02261 103 13 H 1S -0.10174 -0.04454 0.17233 -0.17476 -0.41368 104 2S 0.11642 -0.03303 0.21569 0.58406 0.87981 105 14 H 1S 0.08670 0.08202 0.10478 0.37890 0.17613 106 2S -0.35611 0.68266 -0.30327 -0.59593 -0.07872 107 15 C 1S 0.00000 0.00000 0.01634 0.00514 0.00000 108 2S 0.00000 0.00000 0.22710 -0.34394 0.00000 109 2PX 0.00000 0.00000 0.21581 0.37580 0.00000 110 2PY 0.02996 0.00625 0.00000 0.00000 -0.02374 111 2PZ 0.00000 0.00000 0.09294 0.10718 0.00000 112 3S 0.00000 0.00000 -0.36185 1.04086 0.00000 113 3PX 0.00000 0.00000 -0.22559 -0.86539 0.00000 114 3PY -0.03894 -0.06011 0.00000 0.00000 -0.05495 115 3PZ 0.00000 0.00000 -0.20756 -0.58765 0.00000 116 4XX 0.00000 0.00000 0.02658 -0.01444 0.00000 117 4YY 0.00000 0.00000 0.04589 0.00616 0.00000 118 4ZZ 0.00000 0.00000 -0.01519 -0.00542 0.00000 119 4XY 0.00091 0.00894 0.00000 0.00000 -0.00059 120 4XZ 0.00000 0.00000 -0.01892 0.01152 0.00000 121 4YZ 0.01453 -0.01386 0.00000 0.00000 0.00392 122 16 C 1S -0.00785 -0.02769 -0.00374 -0.00457 -0.00086 123 2S 0.18252 0.07257 -0.55885 0.13190 -0.32129 124 2PX -0.07877 -0.04871 -0.07615 -0.10233 -0.05681 125 2PY 0.10482 -0.03886 -0.22832 0.03276 -0.22350 126 2PZ -0.31617 -0.57020 0.47506 -0.30492 0.02356 127 3S -0.35704 0.37924 1.32824 -0.45378 1.12175 128 3PX 0.37604 0.72493 0.09142 0.33332 0.20764 129 3PY -0.17088 0.30595 0.63582 -0.10968 1.04647 130 3PZ 0.99302 2.28324 -1.09080 0.33505 0.98086 131 4XX 0.01340 0.00900 -0.07629 -0.03135 -0.04056 132 4YY 0.01665 0.00334 -0.03241 0.03081 -0.02836 133 4ZZ -0.01775 0.00054 0.00420 0.00370 0.06008 134 4XY 0.02822 -0.00620 -0.04144 -0.02656 -0.00443 135 4XZ 0.00506 0.00105 0.03740 0.01394 -0.00019 136 4YZ 0.03141 0.01024 -0.02679 0.05495 -0.03509 137 17 C 1S 0.00785 0.02769 -0.00374 -0.00457 0.00086 138 2S -0.18252 -0.07257 -0.55885 0.13190 0.32129 139 2PX 0.07877 0.04871 -0.07615 -0.10233 0.05681 140 2PY 0.10482 -0.03886 0.22832 -0.03276 -0.22350 141 2PZ 0.31617 0.57020 0.47506 -0.30492 -0.02356 142 3S 0.35704 -0.37924 1.32824 -0.45378 -1.12175 143 3PX -0.37604 -0.72493 0.09142 0.33332 -0.20764 144 3PY -0.17088 0.30595 -0.63582 0.10967 1.04647 145 3PZ -0.99302 -2.28324 -1.09080 0.33505 -0.98086 146 4XX -0.01340 -0.00900 -0.07629 -0.03135 0.04056 147 4YY -0.01665 -0.00334 -0.03241 0.03081 0.02836 148 4ZZ 0.01775 -0.00054 0.00420 0.00370 -0.06008 149 4XY 0.02822 -0.00620 0.04144 0.02656 -0.00443 150 4XZ -0.00506 -0.00105 0.03740 0.01394 0.00019 151 4YZ 0.03141 0.01024 0.02679 -0.05495 -0.03509 152 18 H 1S 0.00000 0.00000 0.25529 0.10847 0.00000 153 2S 0.00000 0.00000 -0.23056 -0.95690 0.00000 154 19 H 1S -0.15403 -0.17388 0.21351 -0.22449 0.38925 155 2S 0.88442 1.26092 -1.26804 0.54330 -0.40078 156 20 H 1S 0.15403 0.17388 0.21351 -0.22449 -0.38925 157 2S -0.88442 -1.26092 -1.26804 0.54330 0.40078 158 21 H 1S 0.00000 0.00000 -0.07485 0.09594 0.00000 159 2S 0.00000 0.00000 0.39031 0.22222 0.00000 160 22 O 1S 0.00185 -0.00340 -0.00124 -0.00188 -0.00536 161 2S -0.04217 0.07503 0.05195 -0.01174 -0.10929 162 2PX 0.04206 0.05487 -0.14080 -0.04531 -0.00602 163 2PY 0.05450 -0.05100 0.05686 0.10045 0.00060 164 2PZ 0.05566 0.09322 0.05711 0.03693 0.12883 165 3S 0.00067 0.07882 -0.01540 0.07692 0.53261 166 3PX -0.02852 0.14425 0.21577 0.26104 0.23294 167 3PY -0.03915 0.03887 0.06969 -0.12868 -0.05040 168 3PZ 0.05424 0.10343 0.05802 -0.08213 -0.13414 169 4XX -0.00663 0.03521 0.00501 0.01713 -0.01325 170 4YY -0.00694 0.01700 0.02712 -0.03275 -0.05750 171 4ZZ -0.02411 0.01538 0.01652 -0.00525 -0.01611 172 4XY -0.00055 0.01505 -0.02127 -0.00846 -0.00994 173 4XZ 0.02159 -0.01524 0.00026 0.00238 -0.01773 174 4YZ 0.00724 0.00105 0.02072 0.01061 -0.01203 175 23 O 1S -0.00185 0.00340 -0.00124 -0.00188 0.00536 176 2S 0.04217 -0.07503 0.05195 -0.01174 0.10929 177 2PX -0.04206 -0.05487 -0.14080 -0.04531 0.00602 178 2PY 0.05450 -0.05100 -0.05686 -0.10045 0.00060 179 2PZ -0.05566 -0.09322 0.05711 0.03693 -0.12883 180 3S -0.00067 -0.07882 -0.01540 0.07692 -0.53261 181 3PX 0.02852 -0.14425 0.21577 0.26104 -0.23294 182 3PY -0.03915 0.03887 -0.06969 0.12868 -0.05040 183 3PZ -0.05424 -0.10343 0.05802 -0.08213 0.13414 184 4XX 0.00663 -0.03521 0.00501 0.01713 0.01325 185 4YY 0.00694 -0.01700 0.02712 -0.03275 0.05750 186 4ZZ 0.02411 -0.01538 0.01652 -0.00525 0.01611 187 4XY -0.00055 0.01505 0.02127 0.00846 -0.00994 188 4XZ -0.02159 0.01524 0.00026 0.00238 0.01773 189 4YZ 0.00724 0.00105 -0.02072 -0.01061 -0.01203 101 102 103 104 105 V V V V V Eigenvalues -- 0.93371 0.94089 0.94859 0.96365 1.02682 1 1 C 1S 0.00346 0.00162 0.00157 -0.00762 -0.00264 2 2S -0.15039 0.17511 -0.25187 -0.63637 -0.00588 3 2PX -0.07026 -0.09303 -0.11061 0.01494 0.01717 4 2PY -0.40188 0.05145 -0.16402 -0.41090 -0.13023 5 2PZ 0.00585 0.03661 0.02774 0.00398 0.01713 6 3S 0.29639 0.06696 1.30752 1.75724 0.13076 7 3PX 0.47605 0.00314 0.77723 -0.13315 -0.36301 8 3PY 0.96415 -0.37472 0.33411 0.35630 -0.10179 9 3PZ 0.11506 -0.00063 -0.33504 -0.08851 -0.03702 10 4XX -0.01094 0.01813 -0.00410 -0.08431 -0.00709 11 4YY -0.01497 0.00985 -0.01472 0.06240 0.01254 12 4ZZ -0.00937 0.01288 0.01729 -0.06868 -0.01721 13 4XY -0.02861 0.02558 0.02671 0.02931 0.00515 14 4XZ 0.02538 -0.02921 -0.02478 -0.01306 0.00060 15 4YZ -0.00217 -0.00149 -0.00989 -0.00197 0.00252 16 2 H 1S 0.11563 0.07572 0.07926 0.48465 0.13523 17 2S -0.73215 0.21941 -0.44295 -1.12731 -0.10774 18 3 C 1S 0.00681 0.00274 0.00053 -0.00440 -0.00749 19 2S -0.12719 0.21834 0.01050 -0.19774 -0.16362 20 2PX -0.15793 -0.03664 -0.01883 -0.06290 -0.08583 21 2PY -0.05619 -0.00651 0.20260 -0.15169 -0.09440 22 2PZ 0.03529 0.02107 0.03793 0.06144 0.05571 23 3S 0.08511 -0.27602 0.25316 0.38869 0.62373 24 3PX 0.11495 0.18431 0.65924 0.27068 0.12893 25 3PY -0.20430 0.14460 -1.20573 0.31252 0.34192 26 3PZ -0.02486 -0.09664 -0.44337 -0.16104 -0.02769 27 4XX 0.02460 0.00141 -0.02756 -0.01966 -0.00750 28 4YY -0.02368 0.03245 0.03685 -0.00440 -0.00811 29 4ZZ -0.00979 -0.01183 -0.00540 -0.02135 -0.01639 30 4XY 0.05467 -0.01931 -0.00934 0.02527 -0.00988 31 4XZ -0.01797 0.01157 0.02668 0.01305 0.01236 32 4YZ -0.00347 0.00880 0.00376 -0.02570 0.00428 33 4 H 1S 0.25600 -0.10647 -0.14773 -0.01744 -0.01561 34 2S -0.28435 0.01405 0.15235 -0.38044 -0.28996 35 5 C 1S 0.00681 0.00274 -0.00053 -0.00440 -0.00749 36 2S -0.12719 0.21834 -0.01050 -0.19774 -0.16362 37 2PX -0.15793 -0.03664 0.01883 -0.06290 -0.08583 38 2PY 0.05619 0.00651 0.20260 0.15169 0.09440 39 2PZ 0.03529 0.02107 -0.03793 0.06144 0.05571 40 3S 0.08511 -0.27602 -0.25316 0.38869 0.62373 41 3PX 0.11495 0.18431 -0.65924 0.27068 0.12893 42 3PY 0.20430 -0.14460 -1.20573 -0.31252 -0.34192 43 3PZ -0.02486 -0.09664 0.44337 -0.16104 -0.02769 44 4XX 0.02460 0.00141 0.02756 -0.01966 -0.00750 45 4YY -0.02368 0.03245 -0.03685 -0.00440 -0.00811 46 4ZZ -0.00979 -0.01183 0.00540 -0.02135 -0.01639 47 4XY -0.05467 0.01931 -0.00934 -0.02527 0.00988 48 4XZ -0.01797 0.01157 -0.02668 0.01305 0.01236 49 4YZ 0.00347 -0.00880 0.00376 0.02570 -0.00428 50 6 H 1S 0.25600 -0.10647 0.14773 -0.01744 -0.01561 51 2S -0.28435 0.01405 -0.15235 -0.38044 -0.28996 52 7 C 1S 0.00346 0.00162 -0.00157 -0.00762 -0.00264 53 2S -0.15039 0.17511 0.25187 -0.63637 -0.00588 54 2PX -0.07026 -0.09303 0.11061 0.01494 0.01717 55 2PY 0.40188 -0.05145 -0.16402 0.41090 0.13023 56 2PZ 0.00585 0.03661 -0.02774 0.00398 0.01713 57 3S 0.29639 0.06696 -1.30752 1.75725 0.13076 58 3PX 0.47605 0.00314 -0.77723 -0.13315 -0.36301 59 3PY -0.96415 0.37472 0.33411 -0.35630 0.10179 60 3PZ 0.11506 -0.00063 0.33504 -0.08851 -0.03702 61 4XX -0.01094 0.01813 0.00410 -0.08431 -0.00709 62 4YY -0.01497 0.00985 0.01472 0.06240 0.01254 63 4ZZ -0.00937 0.01288 -0.01729 -0.06868 -0.01721 64 4XY 0.02861 -0.02558 0.02671 -0.02931 -0.00515 65 4XZ 0.02538 -0.02921 0.02478 -0.01306 0.00060 66 4YZ 0.00217 0.00149 -0.00989 0.00197 -0.00252 67 8 H 1S 0.11563 0.07572 -0.07926 0.48465 0.13523 68 2S -0.73215 0.21941 0.44295 -1.12731 -0.10774 69 9 C 1S 0.00530 0.00998 -0.02915 -0.00926 0.00239 70 2S -0.28442 0.41209 0.61324 0.34498 -0.44606 71 2PX -0.01097 -0.15622 -0.10426 0.06934 -0.07679 72 2PY -0.08522 0.02604 0.21333 0.00101 -0.27713 73 2PZ -0.21573 0.02171 0.26607 0.12301 -0.33414 74 3S 0.50691 -0.86717 -1.21801 -0.73995 1.44960 75 3PX -0.07554 0.30143 -0.03290 -0.07777 0.15901 76 3PY -0.10208 -0.13529 -0.41977 -0.03091 0.58833 77 3PZ 0.09682 -0.06056 -0.45220 -0.07434 0.66980 78 4XX 0.03893 0.00185 -0.05499 -0.04879 0.00461 79 4YY -0.06702 0.04174 0.04368 0.07465 -0.04746 80 4ZZ -0.02329 0.03042 0.07048 0.01201 -0.01871 81 4XY 0.07135 -0.01624 0.01815 -0.00738 -0.10198 82 4XZ 0.00159 0.01328 0.02410 0.00427 -0.01718 83 4YZ -0.00802 -0.00243 -0.01629 0.01048 0.04345 84 10 H 1S 0.32048 0.03975 -0.33364 -0.22391 0.10541 85 2S -0.42342 0.08220 0.72449 0.40861 -0.69987 86 11 H 1S 0.06425 0.00835 -0.54150 -0.18414 0.43425 87 2S -0.04246 0.47527 0.98442 0.28300 -1.18241 88 12 C 1S 0.00530 0.00998 0.02915 -0.00926 0.00239 89 2S -0.28442 0.41209 -0.61324 0.34498 -0.44606 90 2PX -0.01097 -0.15622 0.10426 0.06934 -0.07679 91 2PY 0.08522 -0.02604 0.21333 -0.00101 0.27713 92 2PZ -0.21573 0.02171 -0.26607 0.12301 -0.33414 93 3S 0.50691 -0.86717 1.21801 -0.73995 1.44960 94 3PX -0.07554 0.30143 0.03290 -0.07777 0.15901 95 3PY 0.10208 0.13529 -0.41977 0.03091 -0.58833 96 3PZ 0.09682 -0.06056 0.45220 -0.07434 0.66980 97 4XX 0.03893 0.00185 0.05499 -0.04879 0.00461 98 4YY -0.06702 0.04174 -0.04368 0.07465 -0.04746 99 4ZZ -0.02329 0.03042 -0.07048 0.01201 -0.01871 100 4XY -0.07135 0.01624 0.01815 0.00738 0.10198 101 4XZ 0.00159 0.01328 -0.02410 0.00427 -0.01718 102 4YZ 0.00802 0.00243 -0.01629 -0.01048 -0.04345 103 13 H 1S 0.32048 0.03975 0.33364 -0.22391 0.10541 104 2S -0.42342 0.08220 -0.72449 0.40861 -0.69987 105 14 H 1S 0.06425 0.00835 0.54150 -0.18414 0.43425 106 2S -0.04246 0.47527 -0.98442 0.28300 -1.18241 107 15 C 1S -0.00064 0.00674 0.00000 0.02489 -0.00025 108 2S -0.76685 -0.53884 0.00000 0.46004 0.43824 109 2PX 0.22598 0.17524 0.00000 -0.03263 -0.33665 110 2PY 0.00000 0.00000 0.04328 0.00000 0.00000 111 2PZ -0.17372 -0.37109 0.00000 -0.01541 0.07568 112 3S 1.84134 1.74053 0.00000 -0.90917 -1.36882 113 3PX -0.61686 0.47777 0.00000 0.19045 1.12183 114 3PY 0.00000 0.00000 -0.19380 0.00000 0.00000 115 3PZ 0.45606 0.33289 0.00000 0.02956 -0.39275 116 4XX -0.02019 0.00053 0.00000 0.00307 0.09495 117 4YY -0.11439 0.02150 0.00000 0.07034 0.07458 118 4ZZ 0.05370 -0.02037 0.00000 0.01822 -0.11484 119 4XY 0.00000 0.00000 0.04743 0.00000 0.00000 120 4XZ -0.05317 0.07391 0.00000 0.00674 0.02781 121 4YZ 0.00000 0.00000 0.04467 0.00000 0.00000 122 16 C 1S -0.01385 0.00985 -0.00421 -0.00337 0.00419 123 2S -0.27687 0.19713 0.00884 0.04457 0.07587 124 2PX 0.05761 -0.13442 0.02033 0.03754 0.01523 125 2PY -0.06338 0.00920 -0.02055 -0.09390 0.00973 126 2PZ 0.10803 0.17966 0.01417 0.00923 0.02699 127 3S 0.87409 -0.19320 0.06043 -0.28307 -0.24224 128 3PX 0.23652 0.02129 -0.20980 -0.26994 -0.12564 129 3PY 0.09922 -0.09737 0.06782 0.00590 -0.08800 130 3PZ 0.00753 -0.26199 0.00647 -0.13154 -0.07882 131 4XX -0.01478 0.04790 0.00100 -0.02581 0.02193 132 4YY -0.02392 -0.01833 -0.00035 0.01810 -0.01890 133 4ZZ -0.01367 0.02618 -0.00909 -0.00986 0.01356 134 4XY 0.09394 -0.05912 -0.00120 -0.07653 -0.00158 135 4XZ -0.03418 -0.01570 0.02351 0.03908 -0.01450 136 4YZ 0.00900 0.01673 -0.01262 -0.02240 -0.00912 137 17 C 1S -0.01385 0.00985 0.00421 -0.00337 0.00419 138 2S -0.27687 0.19713 -0.00884 0.04457 0.07587 139 2PX 0.05761 -0.13442 -0.02033 0.03754 0.01523 140 2PY 0.06338 -0.00920 -0.02055 0.09390 -0.00973 141 2PZ 0.10803 0.17966 -0.01417 0.00923 0.02699 142 3S 0.87409 -0.19320 -0.06043 -0.28307 -0.24224 143 3PX 0.23652 0.02129 0.20980 -0.26994 -0.12564 144 3PY -0.09922 0.09737 0.06782 -0.00590 0.08800 145 3PZ 0.00753 -0.26199 -0.00647 -0.13154 -0.07882 146 4XX -0.01478 0.04790 -0.00100 -0.02581 0.02193 147 4YY -0.02392 -0.01833 0.00035 0.01810 -0.01890 148 4ZZ -0.01367 0.02618 0.00909 -0.00986 0.01356 149 4XY -0.09394 0.05912 -0.00120 0.07653 0.00158 150 4XZ -0.03418 -0.01570 -0.02351 0.03908 -0.01450 151 4YZ -0.00900 -0.01673 -0.01262 0.02240 0.00912 152 18 H 1S 0.09670 0.36468 0.00000 0.05099 0.07868 153 2S -0.78050 -0.35079 0.00000 0.36888 0.73075 154 19 H 1S 0.03735 0.09170 -0.02821 -0.01056 0.06118 155 2S -0.24190 -0.14311 -0.00508 -0.05199 -0.05180 156 20 H 1S 0.03735 0.09170 0.02821 -0.01056 0.06118 157 2S -0.24190 -0.14311 0.00508 -0.05199 -0.05180 158 21 H 1S 0.35040 0.27565 0.00000 0.04171 -0.48025 159 2S -1.06915 -0.89771 0.00000 0.12430 1.32800 160 22 O 1S -0.00706 0.01145 0.00006 0.00375 0.00460 161 2S -0.09276 -0.10071 0.02303 0.04346 -0.07594 162 2PX -0.00015 0.14328 0.13618 -0.07470 0.02479 163 2PY -0.01342 0.37356 0.00609 0.10423 0.11095 164 2PZ 0.05776 -0.13293 0.15035 0.03985 -0.13752 165 3S 0.10422 -0.13143 -0.02722 -0.03626 -0.01645 166 3PX 0.05792 -0.19042 -0.12404 0.06106 -0.15217 167 3PY 0.02520 -0.64534 -0.01497 -0.08296 -0.25701 168 3PZ -0.09128 0.06734 -0.21763 -0.03295 0.13644 169 4XX -0.05053 -0.01858 0.04105 0.01720 -0.03067 170 4YY 0.02588 -0.07066 0.00198 0.00009 -0.04169 171 4ZZ -0.07406 -0.03133 -0.03356 0.03262 0.00058 172 4XY 0.03361 0.02820 0.00240 -0.04839 0.02735 173 4XZ 0.04237 -0.02165 0.00688 -0.00706 -0.01375 174 4YZ -0.04751 0.00102 -0.00280 0.02230 0.03767 175 23 O 1S -0.00706 0.01145 -0.00006 0.00375 0.00460 176 2S -0.09276 -0.10071 -0.02303 0.04346 -0.07594 177 2PX -0.00015 0.14328 -0.13618 -0.07470 0.02479 178 2PY 0.01342 -0.37356 0.00609 -0.10423 -0.11095 179 2PZ 0.05777 -0.13293 -0.15035 0.03985 -0.13752 180 3S 0.10422 -0.13143 0.02722 -0.03626 -0.01645 181 3PX 0.05792 -0.19042 0.12404 0.06106 -0.15217 182 3PY -0.02520 0.64534 -0.01497 0.08296 0.25701 183 3PZ -0.09128 0.06734 0.21763 -0.03295 0.13644 184 4XX -0.05053 -0.01858 -0.04105 0.01720 -0.03067 185 4YY 0.02588 -0.07066 -0.00198 0.00009 -0.04169 186 4ZZ -0.07406 -0.03133 0.03356 0.03262 0.00058 187 4XY -0.03361 -0.02820 0.00240 0.04839 -0.02735 188 4XZ 0.04237 -0.02165 -0.00688 -0.00706 -0.01375 189 4YZ 0.04751 -0.00102 -0.00280 -0.02230 -0.03767 106 107 108 109 110 V V V V V Eigenvalues -- 1.03206 1.08793 1.10655 1.11224 1.16005 1 1 C 1S 0.00096 -0.02185 -0.02604 -0.00679 0.03066 2 2S 0.11662 -0.18373 -0.44441 -0.07452 0.57524 3 2PX 0.00600 0.03026 -0.07360 0.14032 0.14620 4 2PY 0.03083 -0.10369 0.06066 -0.09404 -0.01850 5 2PZ 0.11158 -0.00952 -0.00409 -0.08098 -0.09122 6 3S -0.64149 1.39507 1.38671 0.10272 -1.74373 7 3PX 0.47269 0.03316 0.18361 0.22517 -1.02423 8 3PY 0.41516 0.41409 -0.46603 0.34209 -0.29019 9 3PZ -0.41985 -0.24684 -0.32505 0.29446 0.75807 10 4XX -0.00865 0.03856 0.01794 0.01497 -0.02765 11 4YY -0.03425 -0.09638 0.00654 -0.03299 0.04539 12 4ZZ 0.03048 0.00877 -0.09069 -0.01025 0.05345 13 4XY 0.00351 0.04140 -0.04383 0.00504 -0.03220 14 4XZ -0.04479 0.00139 0.06409 -0.05375 0.07786 15 4YZ -0.01920 -0.01720 -0.08352 -0.01842 0.01279 16 2 H 1S -0.07334 -0.20404 -0.02801 -0.07874 0.26679 17 2S 0.07778 -0.06283 -0.06033 -0.15943 0.30743 18 3 C 1S 0.00051 -0.02392 -0.00050 -0.00048 -0.03955 19 2S -0.22950 -0.96308 -0.01016 -0.13616 -0.62476 20 2PX -0.06062 -0.16272 0.06332 -0.03069 0.01820 21 2PY 0.12814 0.22360 0.01374 0.02024 -0.07408 22 2PZ 0.04761 0.07434 -0.05379 0.02289 -0.04394 23 3S 1.28805 3.99522 -0.50278 0.64908 2.17458 24 3PX 0.43666 1.41109 0.17172 0.55395 -0.56133 25 3PY -1.04820 -1.92249 -0.12494 -0.27978 0.70909 26 3PZ -0.10201 -0.63352 -0.11273 -0.39102 0.30394 27 4XX -0.00217 -0.10729 -0.08989 -0.01521 -0.05747 28 4YY 0.02475 0.03073 0.00273 0.00624 -0.08521 29 4ZZ -0.03577 -0.03138 0.07820 -0.00169 0.06396 30 4XY -0.01427 -0.05732 0.02458 -0.03559 -0.02558 31 4XZ 0.02346 0.06503 -0.06343 0.00143 0.05268 32 4YZ 0.00517 0.02879 -0.03271 0.01889 0.01941 33 4 H 1S -0.02188 -0.35120 -0.03823 -0.17439 -0.10206 34 2S -0.07003 -0.55222 0.01615 -0.20414 -0.18451 35 5 C 1S -0.00051 0.02392 -0.00050 0.00048 -0.03955 36 2S 0.22950 0.96308 -0.01016 0.13616 -0.62476 37 2PX 0.06062 0.16272 0.06332 0.03069 0.01820 38 2PY 0.12814 0.22360 -0.01374 0.02024 0.07408 39 2PZ -0.04761 -0.07434 -0.05379 -0.02289 -0.04394 40 3S -1.28805 -3.99522 -0.50278 -0.64908 2.17458 41 3PX -0.43666 -1.41109 0.17172 -0.55395 -0.56133 42 3PY -1.04820 -1.92249 0.12494 -0.27978 -0.70909 43 3PZ 0.10201 0.63352 -0.11273 0.39102 0.30394 44 4XX 0.00217 0.10729 -0.08989 0.01521 -0.05747 45 4YY -0.02475 -0.03073 0.00273 -0.00624 -0.08521 46 4ZZ 0.03577 0.03138 0.07820 0.00169 0.06396 47 4XY -0.01427 -0.05732 -0.02458 -0.03559 0.02558 48 4XZ -0.02346 -0.06503 -0.06343 -0.00143 0.05268 49 4YZ 0.00517 0.02879 0.03271 0.01889 -0.01941 50 6 H 1S 0.02188 0.35120 -0.03823 0.17439 -0.10206 51 2S 0.07003 0.55222 0.01615 0.20414 -0.18451 52 7 C 1S -0.00096 0.02185 -0.02604 0.00679 0.03066 53 2S -0.11662 0.18373 -0.44441 0.07452 0.57524 54 2PX -0.00600 -0.03026 -0.07360 -0.14032 0.14620 55 2PY 0.03083 -0.10369 -0.06066 -0.09404 0.01850 56 2PZ -0.11158 0.00952 -0.00409 0.08098 -0.09122 57 3S 0.64149 -1.39507 1.38671 -0.10272 -1.74373 58 3PX -0.47269 -0.03316 0.18361 -0.22517 -1.02423 59 3PY 0.41516 0.41409 0.46603 0.34209 0.29019 60 3PZ 0.41985 0.24684 -0.32505 -0.29446 0.75807 61 4XX 0.00865 -0.03856 0.01794 -0.01497 -0.02765 62 4YY 0.03425 0.09638 0.00654 0.03299 0.04539 63 4ZZ -0.03048 -0.00877 -0.09069 0.01025 0.05345 64 4XY 0.00351 0.04140 0.04383 0.00504 0.03220 65 4XZ 0.04479 -0.00139 0.06409 0.05375 0.07786 66 4YZ -0.01920 -0.01720 0.08352 -0.01842 -0.01279 67 8 H 1S 0.07334 0.20404 -0.02801 0.07874 0.26679 68 2S -0.07778 0.06283 -0.06033 0.15943 0.30743 69 9 C 1S 0.00432 -0.01104 -0.01902 -0.00211 0.01392 70 2S 0.07900 -0.49808 -0.32962 0.12443 0.32655 71 2PX 0.03313 0.01904 0.05364 0.05203 0.14994 72 2PY 0.06328 -0.06377 0.00152 0.07954 -0.05191 73 2PZ 0.04158 -0.15034 0.05879 0.09013 -0.05991 74 3S 0.13572 1.66481 0.63025 -0.34955 -0.66880 75 3PX -0.03394 -0.12611 -0.31102 -0.08210 -0.31919 76 3PY -0.09810 -0.31456 0.19723 -0.43975 -0.01357 77 3PZ -0.31210 0.56282 0.12086 -0.12137 0.13999 78 4XX -0.01425 -0.01509 -0.05131 -0.00927 -0.00071 79 4YY 0.00419 -0.02062 -0.03762 0.01141 0.02726 80 4ZZ 0.03822 -0.02014 0.01774 0.00895 0.02246 81 4XY 0.00044 0.00076 0.03176 0.00030 0.03812 82 4XZ 0.01566 -0.00323 -0.07033 0.05394 -0.03452 83 4YZ -0.01222 0.00267 0.09866 -0.01030 0.00578 84 10 H 1S -0.04160 0.06451 -0.06034 -0.04304 0.12784 85 2S 0.14283 -0.45786 -0.00479 0.22150 0.23030 86 11 H 1S -0.06365 0.07230 -0.06839 -0.17789 -0.00344 87 2S 0.24150 -0.58726 -0.42683 0.43010 -0.11270 88 12 C 1S -0.00432 0.01104 -0.01902 0.00211 0.01392 89 2S -0.07900 0.49808 -0.32962 -0.12443 0.32655 90 2PX -0.03313 -0.01904 0.05364 -0.05203 0.14994 91 2PY 0.06328 -0.06377 -0.00152 0.07954 0.05191 92 2PZ -0.04157 0.15034 0.05879 -0.09013 -0.05991 93 3S -0.13572 -1.66481 0.63025 0.34955 -0.66880 94 3PX 0.03394 0.12611 -0.31102 0.08210 -0.31919 95 3PY -0.09810 -0.31456 -0.19723 -0.43975 0.01357 96 3PZ 0.31210 -0.56282 0.12086 0.12137 0.13999 97 4XX 0.01425 0.01509 -0.05131 0.00927 -0.00071 98 4YY -0.00419 0.02062 -0.03761 -0.01141 0.02726 99 4ZZ -0.03822 0.02014 0.01774 -0.00895 0.02246 100 4XY 0.00044 0.00076 -0.03176 0.00030 -0.03812 101 4XZ -0.01566 0.00323 -0.07033 -0.05394 -0.03452 102 4YZ -0.01222 0.00267 -0.09866 -0.01030 -0.00578 103 13 H 1S 0.04160 -0.06451 -0.06034 0.04304 0.12784 104 2S -0.14283 0.45786 -0.00479 -0.22150 0.23030 105 14 H 1S 0.06365 -0.07230 -0.06839 0.17789 -0.00344 106 2S -0.24150 0.58726 -0.42683 -0.43010 -0.11270 107 15 C 1S 0.00000 0.00000 -0.02466 0.00000 -0.04169 108 2S 0.00000 0.00000 -0.28127 0.00000 -0.57578 109 2PX 0.00000 0.00000 0.10806 0.00000 -0.00981 110 2PY 0.26480 -0.02691 0.00000 -0.08739 0.00000 111 2PZ 0.00000 0.00000 0.02703 0.00000 -0.05577 112 3S 0.00000 0.00000 0.36323 0.00000 1.06259 113 3PX 0.00000 0.00000 -0.30044 0.00000 0.20846 114 3PY -0.87675 0.14619 0.00000 0.14624 0.00000 115 3PZ 0.00000 0.00000 -0.54718 0.00000 0.42450 116 4XX 0.00000 0.00000 -0.13635 0.00000 -0.04818 117 4YY 0.00000 0.00000 -0.00588 0.00000 -0.01401 118 4ZZ 0.00000 0.00000 0.02960 0.00000 -0.07788 119 4XY 0.00186 0.04448 0.00000 -0.14407 0.00000 120 4XZ 0.00000 0.00000 0.13336 0.00000 0.13386 121 4YZ -0.09837 0.05020 0.00000 -0.07767 0.00000 122 16 C 1S -0.01632 -0.01242 0.02363 -0.00732 0.02857 123 2S -0.32732 -0.29062 0.17462 -0.15627 0.54168 124 2PX -0.18524 0.06894 0.00690 0.02894 0.13320 125 2PY 0.11097 0.02642 -0.12534 -0.08849 -0.15755 126 2PZ 0.00374 0.07478 0.08904 -0.11354 0.05824 127 3S 2.06104 0.90863 -0.28998 0.30409 -0.57579 128 3PX 0.42535 -0.45760 -0.53453 0.35351 -0.07744 129 3PY -1.08861 -0.73460 0.28178 0.41165 0.41823 130 3PZ 0.78183 -0.61951 -0.45368 0.66849 -0.21177 131 4XX 0.00363 -0.02473 -0.01526 -0.07847 0.09858 132 4YY -0.00855 -0.00653 0.06248 -0.00851 0.07489 133 4ZZ 0.03115 -0.01075 0.01755 0.05688 -0.06227 134 4XY 0.01122 0.00565 -0.01341 -0.01529 0.00623 135 4XZ -0.08218 0.03936 -0.01714 -0.01636 0.01480 136 4YZ 0.00182 0.00659 0.10361 0.00919 -0.04455 137 17 C 1S 0.01632 0.01242 0.02363 0.00732 0.02857 138 2S 0.32732 0.29062 0.17462 0.15627 0.54168 139 2PX 0.18524 -0.06894 0.00690 -0.02894 0.13320 140 2PY 0.11097 0.02642 0.12534 -0.08849 0.15755 141 2PZ -0.00374 -0.07478 0.08904 0.11354 0.05824 142 3S -2.06104 -0.90863 -0.28998 -0.30409 -0.57579 143 3PX -0.42535 0.45760 -0.53453 -0.35351 -0.07744 144 3PY -1.08861 -0.73460 -0.28178 0.41165 -0.41823 145 3PZ -0.78183 0.61951 -0.45368 -0.66849 -0.21177 146 4XX -0.00363 0.02473 -0.01526 0.07847 0.09858 147 4YY 0.00855 0.00653 0.06248 0.00851 0.07489 148 4ZZ -0.03115 0.01075 0.01755 -0.05688 -0.06227 149 4XY 0.01122 0.00565 0.01341 -0.01529 -0.00623 150 4XZ 0.08218 -0.03936 -0.01714 0.01636 0.01480 151 4YZ 0.00182 0.00659 -0.10361 0.00919 0.04455 152 18 H 1S 0.00000 0.00000 -0.00992 0.00000 0.03472 153 2S 0.00000 0.00000 -0.29405 0.00000 -0.15954 154 19 H 1S 0.15928 -0.05402 -0.01963 0.09938 0.02933 155 2S 0.08754 -0.33468 -0.17564 0.01749 0.05303 156 20 H 1S -0.15928 0.05402 -0.01963 -0.09938 0.02933 157 2S -0.08754 0.33468 -0.17564 -0.01749 0.05303 158 21 H 1S 0.00000 0.00000 0.06763 0.00000 -0.13493 159 2S 0.00000 0.00000 0.16591 0.00000 -0.43868 160 22 O 1S 0.00191 0.00536 0.00957 0.00388 0.00230 161 2S 0.44219 0.05134 0.19748 -0.11101 0.07845 162 2PX -0.30746 0.13591 -0.02316 -0.20736 0.15077 163 2PY -0.32081 0.01730 -0.06116 0.30868 -0.20328 164 2PZ -0.05545 0.07089 -0.46930 -0.37976 0.04095 165 3S -0.88665 0.00047 -0.58205 0.26843 -0.20617 166 3PX 0.66770 -0.27111 0.06371 0.32932 -0.23232 167 3PY 0.58692 0.03272 0.10294 -0.54732 0.39028 168 3PZ 0.03983 -0.15980 0.83260 0.60804 -0.11680 169 4XX 0.11438 0.05849 0.12335 -0.13106 0.03758 170 4YY 0.08797 0.03569 -0.01002 0.03463 -0.05757 171 4ZZ 0.20925 -0.03530 0.07688 0.00954 0.09945 172 4XY -0.01824 0.00903 -0.06250 0.04501 0.00809 173 4XZ -0.04242 -0.00824 -0.00815 -0.08305 -0.01765 174 4YZ -0.00288 -0.00096 -0.05028 -0.01994 0.00436 175 23 O 1S -0.00191 -0.00536 0.00957 -0.00388 0.00230 176 2S -0.44219 -0.05134 0.19748 0.11101 0.07845 177 2PX 0.30746 -0.13591 -0.02316 0.20736 0.15077 178 2PY -0.32081 0.01730 0.06116 0.30868 0.20328 179 2PZ 0.05545 -0.07089 -0.46930 0.37976 0.04095 180 3S 0.88665 -0.00047 -0.58205 -0.26843 -0.20617 181 3PX -0.66770 0.27111 0.06371 -0.32932 -0.23232 182 3PY 0.58692 0.03272 -0.10294 -0.54732 -0.39028 183 3PZ -0.03983 0.15980 0.83260 -0.60804 -0.11680 184 4XX -0.11438 -0.05849 0.12335 0.13106 0.03758 185 4YY -0.08797 -0.03569 -0.01002 -0.03463 -0.05757 186 4ZZ -0.20925 0.03530 0.07688 -0.00954 0.09945 187 4XY -0.01824 0.00903 0.06250 0.04501 -0.00809 188 4XZ 0.04242 0.00824 -0.00815 0.08305 -0.01765 189 4YZ -0.00288 -0.00096 0.05028 -0.01994 -0.00436 111 112 113 114 115 V V V V V Eigenvalues -- 1.17479 1.19825 1.21352 1.25604 1.30469 1 1 C 1S -0.00227 -0.00361 -0.01385 -0.01913 -0.01427 2 2S -0.05289 -0.12484 -0.43830 -0.30708 -0.11348 3 2PX 0.01350 0.04334 -0.13002 -0.00845 0.07795 4 2PY -0.04581 -0.08809 -0.18781 0.02972 -0.36938 5 2PZ 0.02813 -0.00384 0.08150 -0.03380 -0.04038 6 3S 0.10735 0.02063 0.72140 0.96401 2.50023 7 3PX -0.50423 -0.11061 0.58082 0.26085 -0.17244 8 3PY 0.32734 0.45485 1.81888 -0.67045 1.00364 9 3PZ -1.08353 -0.60157 -0.19969 0.74872 0.07473 10 4XX 0.07057 -0.01042 -0.00221 0.00826 0.05408 11 4YY -0.02623 -0.02328 -0.15377 0.01610 -0.08087 12 4ZZ -0.06141 0.00157 0.07775 -0.07242 0.05701 13 4XY -0.08537 0.03406 -0.03576 -0.00120 -0.01688 14 4XZ 0.07764 -0.06794 0.01928 -0.07083 -0.02300 15 4YZ -0.12130 0.06529 0.04058 -0.01517 0.06759 16 2 H 1S -0.07850 -0.09567 -0.42772 0.08164 -0.35286 17 2S -0.13008 -0.23881 -0.67601 0.05609 -0.67345 18 3 C 1S -0.00506 0.01179 0.01639 0.02558 0.00935 19 2S -0.06170 0.14430 0.32152 0.44368 0.41945 20 2PX 0.01469 -0.05474 0.04145 -0.10437 -0.17232 21 2PY -0.01817 -0.00910 -0.03477 -0.09800 -0.09358 22 2PZ 0.05510 0.03651 -0.01968 0.04120 0.08133 23 3S 0.49204 -0.30647 0.12426 -0.61252 -1.10327 24 3PX -0.18167 0.06929 -0.93940 0.62840 1.47337 25 3PY -0.27440 -0.14265 -1.46337 0.41771 0.36042 26 3PZ -0.09468 -0.03565 0.50094 -0.33550 -0.75807 27 4XX -0.08954 0.00363 0.07174 0.03310 0.03936 28 4YY -0.00036 0.02319 0.01597 0.08121 0.00825 29 4ZZ 0.08226 -0.00535 -0.02684 -0.08133 -0.01977 30 4XY -0.00878 -0.07273 0.03842 0.02552 -0.05783 31 4XZ -0.07757 -0.03592 -0.03050 -0.02141 -0.03409 32 4YZ -0.02506 -0.09593 -0.01666 0.14071 0.03477 33 4 H 1S 0.03466 0.07466 0.46321 -0.12948 -0.24791 34 2S 0.02166 0.01515 0.65357 -0.24065 -0.49447 35 5 C 1S 0.00506 0.01179 -0.01639 0.02558 -0.00935 36 2S 0.06169 0.14430 -0.32152 0.44368 -0.41945 37 2PX -0.01469 -0.05474 -0.04145 -0.10437 0.17232 38 2PY -0.01817 0.00910 -0.03477 0.09800 -0.09358 39 2PZ -0.05510 0.03651 0.01968 0.04120 -0.08133 40 3S -0.49204 -0.30647 -0.12426 -0.61252 1.10327 41 3PX 0.18167 0.06929 0.93940 0.62840 -1.47337 42 3PY -0.27440 0.14265 -1.46337 -0.41771 0.36042 43 3PZ 0.09468 -0.03565 -0.50094 -0.33550 0.75807 44 4XX 0.08954 0.00363 -0.07174 0.03310 -0.03936 45 4YY 0.00036 0.02319 -0.01597 0.08121 -0.00825 46 4ZZ -0.08226 -0.00535 0.02684 -0.08133 0.01977 47 4XY -0.00878 0.07273 0.03842 -0.02552 -0.05783 48 4XZ 0.07757 -0.03592 0.03050 -0.02141 0.03409 49 4YZ -0.02506 0.09593 -0.01666 -0.14071 0.03477 50 6 H 1S -0.03466 0.07466 -0.46321 -0.12948 0.24791 51 2S -0.02166 0.01515 -0.65357 -0.24065 0.49447 52 7 C 1S 0.00227 -0.00361 0.01385 -0.01913 0.01427 53 2S 0.05289 -0.12484 0.43830 -0.30708 0.11348 54 2PX -0.01350 0.04334 0.13002 -0.00845 -0.07795 55 2PY -0.04581 0.08809 -0.18781 -0.02972 -0.36938 56 2PZ -0.02814 -0.00384 -0.08150 -0.03380 0.04038 57 3S -0.10735 0.02063 -0.72140 0.96401 -2.50023 58 3PX 0.50423 -0.11061 -0.58082 0.26085 0.17244 59 3PY 0.32735 -0.45485 1.81888 0.67045 1.00364 60 3PZ 1.08353 -0.60157 0.19969 0.74872 -0.07473 61 4XX -0.07057 -0.01042 0.00221 0.00826 -0.05408 62 4YY 0.02623 -0.02328 0.15377 0.01610 0.08087 63 4ZZ 0.06141 0.00157 -0.07775 -0.07242 -0.05701 64 4XY -0.08537 -0.03406 -0.03576 0.00120 -0.01688 65 4XZ -0.07764 -0.06794 -0.01928 -0.07083 0.02300 66 4YZ -0.12130 -0.06529 0.04058 0.01517 0.06759 67 8 H 1S 0.07850 -0.09567 0.42772 0.08164 0.35286 68 2S 0.13008 -0.23880 0.67601 0.05609 0.67345 69 9 C 1S -0.01977 -0.04058 -0.02856 0.01597 0.02454 70 2S -0.21540 -0.81109 -0.42947 0.30092 0.41146 71 2PX -0.21259 0.02925 -0.03174 -0.25108 0.07998 72 2PY 0.00272 0.05744 -0.00620 -0.03096 -0.04155 73 2PZ -0.04717 0.05352 -0.09397 0.03007 -0.04781 74 3S 1.16836 1.78896 2.17736 -1.15686 -1.10861 75 3PX 1.51216 0.02997 -0.27211 0.53886 -0.18108 76 3PY 0.28706 0.16564 -1.12479 -0.15615 -0.51390 77 3PZ -0.02685 -0.37730 0.26991 0.37545 0.08530 78 4XX -0.02511 0.02370 -0.02792 -0.02334 0.03107 79 4YY -0.01086 -0.05225 0.00521 0.02722 0.02695 80 4ZZ 0.01352 -0.10951 -0.02141 0.02637 -0.01764 81 4XY -0.02172 -0.02274 0.03056 -0.13022 -0.01476 82 4XZ -0.14418 0.04685 0.00267 0.08018 0.03178 83 4YZ 0.03126 -0.11113 -0.06227 0.07719 -0.06595 84 10 H 1S -0.42163 -0.12335 -0.01787 0.04584 0.16294 85 2S -0.44841 -0.24322 -0.15059 -0.25159 0.32842 86 11 H 1S 0.14818 -0.11375 -0.16809 0.06686 0.15967 87 2S 0.14155 -0.21266 -0.14829 0.41111 0.16197 88 12 C 1S 0.01977 -0.04058 0.02856 0.01597 -0.02454 89 2S 0.21540 -0.81109 0.42947 0.30092 -0.41146 90 2PX 0.21259 0.02925 0.03174 -0.25108 -0.07998 91 2PY 0.00272 -0.05744 -0.00620 0.03096 -0.04155 92 2PZ 0.04717 0.05352 0.09397 0.03007 0.04781 93 3S -1.16836 1.78896 -2.17736 -1.15686 1.10861 94 3PX -1.51216 0.02997 0.27211 0.53886 0.18108 95 3PY 0.28706 -0.16564 -1.12479 0.15615 -0.51390 96 3PZ 0.02685 -0.37730 -0.26991 0.37545 -0.08530 97 4XX 0.02511 0.02370 0.02792 -0.02334 -0.03107 98 4YY 0.01086 -0.05225 -0.00521 0.02722 -0.02695 99 4ZZ -0.01352 -0.10951 0.02141 0.02637 0.01764 100 4XY -0.02172 0.02274 0.03056 0.13022 -0.01476 101 4XZ 0.14418 0.04685 -0.00267 0.08018 -0.03178 102 4YZ 0.03126 0.11113 -0.06227 -0.07719 -0.06595 103 13 H 1S 0.42163 -0.12335 0.01787 0.04584 -0.16294 104 2S 0.44841 -0.24322 0.15059 -0.25159 -0.32842 105 14 H 1S -0.14818 -0.11375 0.16809 0.06686 -0.15967 106 2S -0.14155 -0.21266 0.14829 0.41111 -0.16197 107 15 C 1S 0.00000 -0.01401 0.00000 -0.05593 0.00000 108 2S 0.00000 -0.14846 0.00000 -0.93649 0.00000 109 2PX 0.00000 0.24138 0.00000 -0.19700 0.00000 110 2PY -0.04374 0.00000 -0.00453 0.00000 0.03502 111 2PZ 0.00000 -0.10912 0.00000 -0.06738 0.00000 112 3S 0.00000 0.81857 0.00000 1.91964 0.00000 113 3PX 0.00000 0.08354 0.00000 0.56449 0.00000 114 3PY -0.39170 0.00000 -0.42450 0.00000 -0.18571 115 3PZ 0.00000 0.24064 0.00000 0.45147 0.00000 116 4XX 0.00000 -0.06410 0.00000 -0.03807 0.00000 117 4YY 0.00000 0.12417 0.00000 -0.00041 0.00000 118 4ZZ 0.00000 -0.10796 0.00000 -0.08814 0.00000 119 4XY -0.10301 0.00000 0.00678 0.00000 -0.08788 120 4XZ 0.00000 0.16363 0.00000 0.11305 0.00000 121 4YZ -0.00682 0.00000 0.07912 0.00000 -0.04999 122 16 C 1S 0.01630 0.00719 -0.03865 -0.02485 0.02989 123 2S 0.09265 0.08312 -0.53167 -0.52155 0.52077 124 2PX 0.08451 -0.05253 0.01390 -0.11811 0.07331 125 2PY 0.01653 -0.03181 0.02143 -0.05941 -0.01945 126 2PZ -0.23970 0.18395 0.11193 0.01814 0.15220 127 3S -0.12880 0.02866 2.58035 1.06298 -0.96264 128 3PX -1.49415 -0.17870 -0.21181 0.59899 -0.59190 129 3PY -0.60388 -0.05150 -1.12584 0.57252 -0.14914 130 3PZ 1.39973 -0.20408 -0.15101 -0.38104 -0.74389 131 4XX -0.04263 0.01144 0.00122 -0.04701 0.09447 132 4YY 0.00882 -0.02484 -0.00279 0.01505 0.02460 133 4ZZ 0.10846 0.04234 -0.04416 -0.05695 -0.05435 134 4XY 0.02895 -0.17139 0.04568 -0.04231 0.02562 135 4XZ -0.04734 0.05452 -0.01122 -0.00903 -0.00403 136 4YZ 0.04138 -0.00177 0.02253 0.01402 0.02734 137 17 C 1S -0.01630 0.00719 0.03865 -0.02485 -0.02989 138 2S -0.09265 0.08312 0.53167 -0.52155 -0.52077 139 2PX -0.08451 -0.05253 -0.01390 -0.11811 -0.07331 140 2PY 0.01653 0.03181 0.02143 0.05941 -0.01945 141 2PZ 0.23969 0.18395 -0.11193 0.01814 -0.15220 142 3S 0.12880 0.02866 -2.58035 1.06298 0.96264 143 3PX 1.49415 -0.17870 0.21181 0.59899 0.59190 144 3PY -0.60388 0.05149 -1.12584 -0.57252 -0.14914 145 3PZ -1.39973 -0.20408 0.15101 -0.38104 0.74389 146 4XX 0.04263 0.01144 -0.00122 -0.04701 -0.09447 147 4YY -0.00882 -0.02484 0.00279 0.01505 -0.02460 148 4ZZ -0.10846 0.04234 0.04416 -0.05695 0.05435 149 4XY 0.02895 0.17139 0.04568 0.04231 0.02562 150 4XZ 0.04734 0.05452 0.01122 -0.00903 0.00403 151 4YZ 0.04138 0.00177 0.02253 -0.01402 0.02734 152 18 H 1S 0.00000 0.17139 0.00000 -0.10946 0.00000 153 2S 0.00000 -0.28951 0.00000 -0.00543 0.00000 154 19 H 1S 0.32806 0.05596 -0.12609 -0.22860 -0.00251 155 2S 0.54436 -0.25634 -0.23101 -0.35254 -0.03255 156 20 H 1S -0.32806 0.05596 0.12609 -0.22860 0.00251 157 2S -0.54436 -0.25634 0.23101 -0.35254 0.03255 158 21 H 1S 0.00000 -0.06618 0.00000 -0.24186 0.00000 159 2S 0.00000 -0.19861 0.00000 -0.60158 0.00000 160 22 O 1S -0.00941 0.02306 0.01091 0.00353 -0.01065 161 2S -0.13893 0.31576 0.25123 -0.03083 -0.30770 162 2PX -0.13199 0.22476 -0.03719 -0.03240 -0.16489 163 2PY 0.07340 -0.02273 0.12407 -0.22458 -0.08268 164 2PZ 0.25764 0.15967 0.00414 0.05271 0.10602 165 3S 0.79157 -0.83137 -0.39436 -0.21731 0.44256 166 3PX 0.59104 -0.35787 0.23503 0.06047 0.24263 167 3PY -0.08346 -0.08087 -0.15651 0.37559 0.17074 168 3PZ -0.46945 -0.26080 -0.17665 -0.21337 -0.33894 169 4XX -0.09243 0.16883 0.10426 0.01679 -0.10628 170 4YY -0.03942 -0.05049 0.11916 -0.10680 -0.13144 171 4ZZ 0.01083 0.17088 -0.00230 0.10933 -0.01010 172 4XY 0.01261 -0.04248 -0.01040 -0.01601 -0.00914 173 4XZ -0.05944 -0.05680 -0.05380 0.01429 0.11539 174 4YZ 0.04370 0.08440 0.00203 0.00745 0.09346 175 23 O 1S 0.00941 0.02306 -0.01091 0.00353 0.01065 176 2S 0.13893 0.31576 -0.25123 -0.03083 0.30770 177 2PX 0.13199 0.22476 0.03719 -0.03240 0.16489 178 2PY 0.07340 0.02273 0.12407 0.22458 -0.08268 179 2PZ -0.25764 0.15967 -0.00414 0.05271 -0.10602 180 3S -0.79157 -0.83137 0.39436 -0.21731 -0.44256 181 3PX -0.59104 -0.35787 -0.23503 0.06047 -0.24263 182 3PY -0.08346 0.08087 -0.15651 -0.37559 0.17074 183 3PZ 0.46944 -0.26080 0.17665 -0.21337 0.33894 184 4XX 0.09243 0.16883 -0.10426 0.01679 0.10628 185 4YY 0.03942 -0.05049 -0.11916 -0.10680 0.13144 186 4ZZ -0.01083 0.17088 0.00230 0.10933 0.01010 187 4XY 0.01261 0.04248 -0.01040 0.01601 -0.00914 188 4XZ 0.05945 -0.05680 0.05380 0.01429 -0.11539 189 4YZ 0.04370 -0.08440 0.00203 -0.00745 0.09346 116 117 118 119 120 V V V V V Eigenvalues -- 1.33021 1.37305 1.39221 1.48524 1.48891 1 1 C 1S -0.02352 0.01429 0.03462 -0.00858 -0.04603 2 2S -0.30145 0.13402 0.64639 -0.12862 -0.60433 3 2PX -0.04877 0.01047 -0.16801 -0.11765 0.00617 4 2PY 0.03307 0.12051 -0.00803 0.12059 0.07932 5 2PZ 0.01151 -0.08774 -0.00395 0.07856 -0.08646 6 3S 1.21173 -0.87765 -1.62094 0.02620 2.08117 7 3PX 0.16349 0.08620 0.34377 0.34217 -0.37251 8 3PY -0.08077 -0.87237 -0.09123 -0.21351 -0.64623 9 3PZ 0.16474 0.83023 -0.42546 -0.32534 0.90455 10 4XX -0.13192 -0.07103 0.02909 -0.07327 -0.12525 11 4YY -0.01574 0.08151 0.01035 0.00413 0.03190 12 4ZZ 0.11554 0.00185 0.01694 0.04003 0.04469 13 4XY 0.09474 0.00471 0.03800 0.12338 -0.12610 14 4XZ -0.03951 0.05552 -0.04722 -0.03070 0.00686 15 4YZ 0.19703 0.04255 -0.02752 0.05238 0.05841 16 2 H 1S -0.12967 0.22676 0.20373 0.00677 -0.11319 17 2S -0.05310 0.33717 0.26308 0.14154 0.04842 18 3 C 1S -0.00279 -0.01581 0.00309 -0.01408 0.00837 19 2S -0.05563 -0.28928 0.08671 -0.23286 0.17359 20 2PX 0.06072 0.01325 -0.05213 0.06930 -0.09094 21 2PY 0.03363 0.01316 0.00901 0.01447 -0.09321 22 2PZ -0.01715 -0.04433 -0.01292 0.00086 -0.12386 23 3S -0.27133 0.53349 -0.12604 1.01534 0.01071 24 3PX 0.01641 -0.38497 -0.00605 -0.58408 0.49930 25 3PY -0.18505 0.49100 -0.03189 -0.94670 0.55044 26 3PZ -0.06241 0.05434 0.02050 0.26697 -0.23677 27 4XX 0.11368 -0.04490 -0.01316 0.03219 -0.01618 28 4YY -0.00671 -0.01591 0.00007 0.01083 0.04298 29 4ZZ -0.11171 0.03140 0.01514 -0.05082 -0.03527 30 4XY 0.01474 0.03328 -0.12100 0.02245 -0.18487 31 4XZ 0.09161 0.01996 -0.00002 0.08575 -0.12398 32 4YZ -0.06987 0.00600 -0.17672 -0.01850 -0.37974 33 4 H 1S -0.00295 -0.06824 0.04546 0.17016 -0.21535 34 2S 0.04673 -0.07364 0.02364 0.30883 -0.31186 35 5 C 1S -0.00279 0.01581 0.00309 0.01408 0.00837 36 2S -0.05563 0.28928 0.08671 0.23286 0.17359 37 2PX 0.06072 -0.01325 -0.05213 -0.06930 -0.09094 38 2PY -0.03363 0.01316 -0.00901 0.01447 0.09321 39 2PZ -0.01715 0.04433 -0.01292 -0.00086 -0.12386 40 3S -0.27133 -0.53349 -0.12604 -1.01534 0.01071 41 3PX 0.01641 0.38497 -0.00605 0.58408 0.49930 42 3PY 0.18505 0.49100 0.03189 -0.94670 -0.55044 43 3PZ -0.06241 -0.05434 0.02050 -0.26697 -0.23677 44 4XX 0.11368 0.04490 -0.01316 -0.03219 -0.01618 45 4YY -0.00671 0.01591 0.00007 -0.01083 0.04298 46 4ZZ -0.11171 -0.03140 0.01514 0.05082 -0.03527 47 4XY -0.01474 0.03328 0.12100 0.02245 0.18487 48 4XZ 0.09161 -0.01996 -0.00002 -0.08575 -0.12398 49 4YZ 0.06987 0.00600 0.17672 -0.01850 0.37974 50 6 H 1S -0.00295 0.06824 0.04546 -0.17016 -0.21535 51 2S 0.04673 0.07364 0.02364 -0.30883 -0.31186 52 7 C 1S -0.02352 -0.01429 0.03462 0.00858 -0.04603 53 2S -0.30145 -0.13402 0.64639 0.12862 -0.60433 54 2PX -0.04877 -0.01047 -0.16801 0.11765 0.00617 55 2PY -0.03307 0.12051 0.00803 0.12059 -0.07932 56 2PZ 0.01151 0.08774 -0.00395 -0.07856 -0.08646 57 3S 1.21173 0.87765 -1.62094 -0.02620 2.08117 58 3PX 0.16349 -0.08620 0.34377 -0.34217 -0.37251 59 3PY 0.08077 -0.87237 0.09123 -0.21351 0.64623 60 3PZ 0.16474 -0.83023 -0.42546 0.32534 0.90455 61 4XX -0.13192 0.07103 0.02909 0.07327 -0.12525 62 4YY -0.01574 -0.08151 0.01035 -0.00413 0.03190 63 4ZZ 0.11554 -0.00185 0.01694 -0.04003 0.04469 64 4XY -0.09474 0.00471 -0.03800 0.12338 0.12610 65 4XZ -0.03951 -0.05552 -0.04722 0.03070 0.00686 66 4YZ -0.19703 0.04255 0.02752 0.05238 -0.05841 67 8 H 1S -0.12967 -0.22676 0.20373 -0.00677 -0.11319 68 2S -0.05310 -0.33717 0.26308 -0.14154 0.04842 69 9 C 1S 0.02622 -0.00139 -0.02749 -0.00129 0.02363 70 2S 0.20718 -0.04904 -0.24044 -0.09391 0.14877 71 2PX -0.03449 0.07916 -0.09247 0.01160 0.01585 72 2PY -0.02552 0.01981 -0.00396 0.00960 0.00455 73 2PZ -0.05257 0.04280 -0.07052 0.01861 0.15394 74 3S -0.83013 -0.36861 1.19126 0.28559 -1.45248 75 3PX 0.00331 -0.72360 0.11229 -0.23008 -0.04761 76 3PY -0.23949 0.01602 0.33223 0.10203 -0.41037 77 3PZ 0.20054 0.11415 -0.22562 -0.03253 0.34546 78 4XX 0.11459 0.00425 -0.04482 0.00592 -0.02543 79 4YY 0.03054 -0.00589 -0.02923 -0.00581 0.01739 80 4ZZ -0.10853 -0.01006 0.02031 0.00334 0.00847 81 4XY -0.02548 0.00919 0.00959 0.01891 0.04833 82 4XZ 0.03736 0.05085 -0.05076 0.02370 -0.06503 83 4YZ -0.18545 0.01571 -0.02145 -0.00977 0.09176 84 10 H 1S 0.17530 0.13050 -0.05691 -0.00750 0.11145 85 2S 0.01142 0.15079 -0.21667 0.00984 0.15175 86 11 H 1S 0.16539 -0.14185 -0.08944 -0.04443 0.12122 87 2S 0.04810 -0.17008 -0.07696 -0.12154 0.06090 88 12 C 1S 0.02622 0.00139 -0.02749 0.00129 0.02363 89 2S 0.20718 0.04904 -0.24044 0.09391 0.14877 90 2PX -0.03449 -0.07916 -0.09247 -0.01160 0.01585 91 2PY 0.02552 0.01981 0.00396 0.00960 -0.00455 92 2PZ -0.05257 -0.04280 -0.07052 -0.01861 0.15394 93 3S -0.83013 0.36861 1.19126 -0.28559 -1.45248 94 3PX 0.00331 0.72360 0.11229 0.23008 -0.04761 95 3PY 0.23949 0.01602 -0.33223 0.10203 0.41037 96 3PZ 0.20054 -0.11415 -0.22562 0.03253 0.34546 97 4XX 0.11459 -0.00425 -0.04482 -0.00592 -0.02543 98 4YY 0.03054 0.00589 -0.02923 0.00581 0.01739 99 4ZZ -0.10853 0.01006 0.02031 -0.00334 0.00847 100 4XY 0.02548 0.00919 -0.00959 0.01891 -0.04833 101 4XZ 0.03736 -0.05085 -0.05076 -0.02370 -0.06503 102 4YZ 0.18545 0.01571 0.02145 -0.00977 -0.09176 103 13 H 1S 0.17530 -0.13050 -0.05691 0.00750 0.11145 104 2S 0.01142 -0.15079 -0.21667 -0.00984 0.15175 105 14 H 1S 0.16539 0.14185 -0.08944 0.04443 0.12122 106 2S 0.04810 0.17008 -0.07696 0.12154 0.06090 107 15 C 1S -0.00618 0.00000 -0.05684 0.00000 -0.01392 108 2S -0.18992 0.00000 -0.86704 0.00000 -0.07636 109 2PX -0.00946 0.00000 0.00349 0.00000 -0.09804 110 2PY 0.00000 -0.24663 0.00000 -0.04937 0.00000 111 2PZ 0.01136 0.00000 -0.00953 0.00000 -0.00771 112 3S 0.35502 0.00000 3.33260 0.00000 -0.09110 113 3PX -0.20180 0.00000 0.06633 0.00000 0.37084 114 3PY 0.00000 -1.43272 0.00000 -0.07984 0.00000 115 3PZ -0.33875 0.00000 -0.51492 0.00000 0.38663 116 4XX -0.13367 0.00000 -0.08174 0.00000 0.06435 117 4YY 0.03340 0.00000 0.07175 0.00000 -0.08707 118 4ZZ 0.07886 0.00000 0.01535 0.00000 -0.00565 119 4XY 0.00000 -0.13385 0.00000 -0.37362 0.00000 120 4XZ 0.03231 0.00000 -0.04733 0.00000 -0.05189 121 4YZ 0.00000 0.17721 0.00000 -0.39240 0.00000 122 16 C 1S 0.00507 0.00987 0.01215 -0.01548 0.01873 123 2S 0.06415 -0.00608 0.22450 -0.30043 0.24460 124 2PX 0.04341 -0.03675 0.08099 0.03891 -0.07002 125 2PY -0.02074 0.00007 -0.04600 -0.02592 -0.05131 126 2PZ -0.07396 0.07986 0.03590 0.01922 0.07458 127 3S -0.32288 -0.04033 -0.66246 1.06596 -0.90814 128 3PX -0.25800 -0.23442 0.41594 -0.78026 0.37748 129 3PY -0.00821 1.77347 -0.14002 -0.09120 0.07284 130 3PZ 0.00736 -0.43295 -0.06940 -0.08022 -0.69630 131 4XX 0.15450 0.16715 -0.13105 0.04213 0.02604 132 4YY -0.00809 -0.02508 0.03527 -0.01329 0.08432 133 4ZZ -0.14892 -0.10567 0.09729 -0.03749 -0.09241 134 4XY -0.10645 -0.00771 -0.06092 -0.10810 0.08858 135 4XZ 0.13201 -0.03071 0.05745 0.04554 -0.12940 136 4YZ -0.18972 -0.05542 0.08884 0.05185 -0.06816 137 17 C 1S 0.00507 -0.00987 0.01215 0.01548 0.01873 138 2S 0.06415 0.00608 0.22450 0.30043 0.24460 139 2PX 0.04341 0.03675 0.08099 -0.03891 -0.07002 140 2PY 0.02074 0.00007 0.04600 -0.02592 0.05131 141 2PZ -0.07396 -0.07986 0.03590 -0.01922 0.07458 142 3S -0.32288 0.04033 -0.66246 -1.06596 -0.90814 143 3PX -0.25800 0.23442 0.41594 0.78026 0.37748 144 3PY 0.00821 1.77347 0.14002 -0.09120 -0.07284 145 3PZ 0.00736 0.43295 -0.06940 0.08022 -0.69630 146 4XX 0.15450 -0.16715 -0.13105 -0.04213 0.02604 147 4YY -0.00809 0.02508 0.03527 0.01329 0.08432 148 4ZZ -0.14892 0.10567 0.09729 0.03749 -0.09241 149 4XY 0.10645 -0.00771 0.06092 -0.10810 -0.08858 150 4XZ 0.13201 0.03071 0.05745 -0.04554 -0.12940 151 4YZ 0.18972 -0.05542 -0.08884 0.05185 0.06816 152 18 H 1S -0.06762 0.00000 -0.35701 0.00000 0.06223 153 2S -0.09452 0.00000 -0.45959 0.00000 0.22566 154 19 H 1S -0.00609 -0.18127 0.09588 -0.07166 -0.03623 155 2S 0.14132 -0.44149 0.04722 -0.17517 -0.13585 156 20 H 1S -0.00609 0.18127 0.09588 0.07166 -0.03623 157 2S 0.14132 0.44149 0.04722 0.17517 -0.13585 158 21 H 1S 0.09213 0.00000 -0.28900 0.00000 -0.09468 159 2S -0.04110 0.00000 -0.25160 0.00000 -0.15872 160 22 O 1S 0.00323 0.01826 0.00800 -0.01340 -0.02292 161 2S -0.00562 0.25286 -0.02545 -0.15218 -0.29499 162 2PX -0.15175 -0.33712 -0.36426 0.05120 0.01960 163 2PY -0.02574 0.19482 0.09166 -0.04119 -0.04654 164 2PZ -0.16742 0.26160 0.06040 0.09356 0.08209 165 3S -0.14637 -0.80504 -0.34019 0.70584 1.07938 166 3PX 0.32699 1.14609 1.13865 0.06166 0.08881 167 3PY -0.00607 -0.79654 -0.49073 0.08223 0.25235 168 3PZ 0.38071 -0.92663 -0.39662 -0.43360 -0.21651 169 4XX -0.08731 0.06795 0.02587 -0.18655 -0.10150 170 4YY -0.01781 0.17929 -0.05960 -0.01678 -0.03734 171 4ZZ 0.11038 -0.03941 0.04397 0.07892 -0.10445 172 4XY -0.08235 -0.08082 -0.10289 0.26935 0.08052 173 4XZ -0.09743 0.04227 0.06770 0.04354 0.02490 174 4YZ -0.11393 0.05692 0.02283 0.21744 -0.02699 175 23 O 1S 0.00323 -0.01826 0.00800 0.01340 -0.02292 176 2S -0.00562 -0.25286 -0.02545 0.15218 -0.29499 177 2PX -0.15175 0.33712 -0.36426 -0.05120 0.01960 178 2PY 0.02574 0.19482 -0.09166 -0.04119 0.04654 179 2PZ -0.16742 -0.26160 0.06040 -0.09356 0.08209 180 3S -0.14637 0.80504 -0.34019 -0.70584 1.07938 181 3PX 0.32699 -1.14609 1.13865 -0.06166 0.08881 182 3PY 0.00607 -0.79654 0.49073 0.08223 -0.25235 183 3PZ 0.38071 0.92663 -0.39662 0.43360 -0.21651 184 4XX -0.08731 -0.06795 0.02587 0.18655 -0.10150 185 4YY -0.01781 -0.17929 -0.05960 0.01678 -0.03734 186 4ZZ 0.11038 0.03941 0.04397 -0.07892 -0.10445 187 4XY 0.08235 -0.08082 0.10289 0.26935 -0.08052 188 4XZ -0.09743 -0.04227 0.06770 -0.04354 0.02490 189 4YZ 0.11393 0.05692 -0.02283 0.21744 0.02699 121 122 123 124 125 V V V V V Eigenvalues -- 1.53244 1.58331 1.60899 1.62664 1.63874 1 1 C 1S 0.02480 0.06380 -0.00145 -0.00183 -0.04100 2 2S 0.25597 0.69722 -0.14805 -0.23025 -0.45454 3 2PX 0.01908 0.03988 -0.00373 -0.03433 -0.06258 4 2PY 0.04103 -0.00764 0.03930 0.05663 -0.06715 5 2PZ 0.00837 -0.05242 -0.03036 -0.01276 -0.00163 6 3S -0.89447 -2.81485 -0.54883 -0.38545 1.76494 7 3PX -0.40155 0.81443 -0.31522 0.00097 0.29048 8 3PY -0.31989 0.00986 0.34987 0.41264 0.60030 9 3PZ -0.24282 0.61512 -0.61747 -0.08857 -0.06714 10 4XX 0.06055 -0.00950 -0.10583 0.22574 0.08621 11 4YY 0.03787 0.02312 -0.00924 -0.04344 -0.07218 12 4ZZ -0.07699 0.03996 0.10350 -0.19466 -0.03820 13 4XY -0.02740 0.15286 0.16101 0.04468 0.14691 14 4XZ 0.04535 -0.13971 -0.16006 0.04618 -0.13669 15 4YZ 0.00091 -0.03044 0.18712 -0.26886 -0.09672 16 2 H 1S 0.17010 0.31373 -0.03015 -0.03994 -0.29756 17 2S 0.20296 0.18941 -0.08429 -0.09521 -0.36687 18 3 C 1S 0.00756 -0.00323 -0.01476 -0.01657 -0.00161 19 2S 0.30217 0.00714 -0.30087 -0.27569 -0.30638 20 2PX -0.16143 -0.12756 0.11912 0.04511 0.16402 21 2PY -0.06757 0.01351 -0.04026 -0.05794 0.11940 22 2PZ 0.08336 -0.03525 0.03219 -0.11674 -0.13246 23 3S 0.15498 0.25095 1.57528 1.76237 -0.56643 24 3PX 0.37004 -0.24712 -0.92432 -1.04130 -0.34948 25 3PY 0.49354 -0.01791 -0.79624 -1.15974 -0.85693 26 3PZ -0.07321 0.05642 0.35767 0.67312 0.24013 27 4XX -0.10803 -0.07670 0.06830 -0.24413 -0.07412 28 4YY 0.05956 -0.00545 0.01692 0.03337 -0.01282 29 4ZZ 0.02655 0.08306 -0.08310 0.21926 0.10221 30 4XY -0.01162 -0.18237 -0.02666 0.01144 0.06178 31 4XZ -0.09618 0.09031 0.09466 -0.12508 -0.03474 32 4YZ 0.16890 -0.17823 -0.06147 0.03661 -0.04652 33 4 H 1S -0.06310 0.14049 0.14795 0.25828 0.18380 34 2S -0.26590 0.05903 0.32799 0.48079 0.40238 35 5 C 1S 0.00756 -0.00323 0.01476 0.01657 -0.00161 36 2S 0.30217 0.00714 0.30087 0.27569 -0.30638 37 2PX -0.16144 -0.12756 -0.11912 -0.04511 0.16402 38 2PY 0.06757 -0.01351 -0.04026 -0.05794 -0.11940 39 2PZ 0.08336 -0.03525 -0.03219 0.11674 -0.13246 40 3S 0.15498 0.25095 -1.57529 -1.76237 -0.56643 41 3PX 0.37004 -0.24712 0.92432 1.04130 -0.34948 42 3PY -0.49354 0.01791 -0.79624 -1.15974 0.85693 43 3PZ -0.07321 0.05642 -0.35767 -0.67312 0.24013 44 4XX -0.10803 -0.07670 -0.06830 0.24413 -0.07412 45 4YY 0.05956 -0.00545 -0.01692 -0.03337 -0.01282 46 4ZZ 0.02655 0.08306 0.08310 -0.21926 0.10221 47 4XY 0.01162 0.18237 -0.02666 0.01144 -0.06178 48 4XZ -0.09618 0.09031 -0.09466 0.12508 -0.03474 49 4YZ -0.16890 0.17823 -0.06147 0.03661 0.04652 50 6 H 1S -0.06310 0.14049 -0.14795 -0.25828 0.18380 51 2S -0.26590 0.05903 -0.32799 -0.48079 0.40238 52 7 C 1S 0.02480 0.06380 0.00145 0.00183 -0.04100 53 2S 0.25597 0.69722 0.14805 0.23025 -0.45454 54 2PX 0.01908 0.03988 0.00373 0.03433 -0.06258 55 2PY -0.04103 0.00764 0.03930 0.05663 0.06715 56 2PZ 0.00837 -0.05242 0.03036 0.01276 -0.00163 57 3S -0.89447 -2.81485 0.54883 0.38545 1.76494 58 3PX -0.40155 0.81443 0.31522 -0.00097 0.29048 59 3PY 0.31989 -0.00986 0.34987 0.41264 -0.60030 60 3PZ -0.24282 0.61512 0.61747 0.08857 -0.06714 61 4XX 0.06055 -0.00950 0.10583 -0.22574 0.08621 62 4YY 0.03787 0.02312 0.00924 0.04344 -0.07218 63 4ZZ -0.07699 0.03996 -0.10350 0.19466 -0.03820 64 4XY 0.02740 -0.15286 0.16101 0.04468 -0.14691 65 4XZ 0.04535 -0.13971 0.16006 -0.04618 -0.13669 66 4YZ -0.00091 0.03044 0.18712 -0.26886 0.09672 67 8 H 1S 0.17010 0.31373 0.03015 0.03994 -0.29756 68 2S 0.20296 0.18941 0.08429 0.09521 -0.36687 69 9 C 1S -0.04700 -0.00603 -0.05354 -0.02037 0.01565 70 2S -0.68485 -0.01423 -0.70418 -0.31008 0.20739 71 2PX 0.07168 0.05421 -0.00954 0.16870 0.09874 72 2PY 0.11413 -0.03488 -0.02331 0.05803 -0.01239 73 2PZ 0.10789 -0.02145 0.04499 0.06558 0.03701 74 3S 1.48828 0.33418 2.69396 1.00599 -0.66865 75 3PX -0.11806 -0.16291 0.47275 -1.02086 -0.59410 76 3PY 0.17011 0.16134 -0.58842 -0.20912 -0.24937 77 3PZ -0.36438 -0.10249 -0.21039 -0.30683 0.04436 78 4XX 0.00013 -0.04104 0.01427 -0.02074 -0.09397 79 4YY -0.04115 -0.05774 0.02098 -0.03236 -0.01762 80 4ZZ -0.02415 0.10929 -0.06458 0.05047 0.11901 81 4XY -0.02638 -0.12097 -0.06031 -0.04474 -0.34922 82 4XZ 0.03826 0.19213 0.06462 0.14662 0.25489 83 4YZ 0.08910 0.00334 -0.12820 0.10701 0.08620 84 10 H 1S -0.18435 -0.08213 -0.31389 -0.00718 0.17534 85 2S -0.03832 0.00477 -0.24225 0.32374 0.32416 86 11 H 1S -0.16281 -0.03247 -0.12250 -0.25895 -0.04850 87 2S -0.27151 -0.05509 -0.00571 -0.30183 -0.12098 88 12 C 1S -0.04700 -0.00603 0.05354 0.02037 0.01565 89 2S -0.68485 -0.01423 0.70418 0.31008 0.20739 90 2PX 0.07168 0.05421 0.00954 -0.16870 0.09874 91 2PY -0.11413 0.03488 -0.02331 0.05803 0.01239 92 2PZ 0.10789 -0.02145 -0.04499 -0.06558 0.03701 93 3S 1.48828 0.33418 -2.69396 -1.00599 -0.66865 94 3PX -0.11806 -0.16291 -0.47275 1.02086 -0.59410 95 3PY -0.17011 -0.16134 -0.58842 -0.20912 0.24937 96 3PZ -0.36438 -0.10249 0.21039 0.30683 0.04436 97 4XX 0.00013 -0.04104 -0.01427 0.02074 -0.09397 98 4YY -0.04115 -0.05774 -0.02098 0.03236 -0.01762 99 4ZZ -0.02415 0.10929 0.06458 -0.05047 0.11901 100 4XY 0.02638 0.12097 -0.06031 -0.04474 0.34922 101 4XZ 0.03826 0.19213 -0.06462 -0.14662 0.25489 102 4YZ -0.08910 -0.00334 -0.12820 0.10701 -0.08620 103 13 H 1S -0.18435 -0.08213 0.31389 0.00718 0.17534 104 2S -0.03832 0.00477 0.24225 -0.32374 0.32416 105 14 H 1S -0.16281 -0.03247 0.12250 0.25895 -0.04850 106 2S -0.27151 -0.05509 0.00571 0.30183 -0.12097 107 15 C 1S -0.02885 0.03344 0.00000 0.00000 -0.01566 108 2S -0.18781 0.30362 0.00000 0.00000 -0.11465 109 2PX 0.04607 0.00890 0.00000 0.00000 -0.00574 110 2PY 0.00000 0.00000 0.00072 0.10596 0.00000 111 2PZ 0.05506 0.13304 0.00000 0.00000 -0.02826 112 3S 1.02697 -1.63371 0.00000 0.00000 0.53276 113 3PX 0.20954 -0.39449 0.00000 0.00000 0.17251 114 3PY 0.00000 0.00000 0.01383 0.22950 0.00000 115 3PZ -0.32840 -0.30601 0.00000 0.00000 0.24479 116 4XX -0.09583 0.01812 0.00000 0.00000 -0.02910 117 4YY -0.02133 -0.06802 0.00000 0.00000 -0.01042 118 4ZZ 0.08228 0.02554 0.00000 0.00000 0.03839 119 4XY 0.00000 0.00000 0.08544 -0.00591 0.00000 120 4XZ -0.17790 -0.08138 0.00000 0.00000 0.00575 121 4YZ 0.00000 0.00000 0.09899 -0.05065 0.00000 122 16 C 1S 0.02076 -0.06969 0.03397 0.00463 0.03851 123 2S 0.36674 -0.82505 0.34002 -0.00221 0.65703 124 2PX -0.05893 0.03016 0.03612 -0.02781 0.08032 125 2PY -0.06479 0.04415 0.05921 0.01740 -0.08674 126 2PZ 0.19181 0.02978 -0.07423 0.11863 0.10712 127 3S -0.92251 3.39722 -0.86494 0.51853 -1.50784 128 3PX 0.57255 0.07309 -1.06181 -0.12813 0.00816 129 3PY -0.02993 0.97212 0.26214 -0.26215 -0.24862 130 3PZ -0.73187 0.37291 0.92725 -0.50260 -0.23949 131 4XX 0.13736 0.07082 0.07259 0.03293 0.00334 132 4YY 0.06346 -0.06008 -0.04484 0.00284 0.05006 133 4ZZ -0.20000 -0.05307 0.03338 -0.01619 -0.03313 134 4XY 0.10077 0.00756 -0.15271 0.04271 0.04889 135 4XZ 0.05021 -0.04642 -0.00297 0.02551 -0.00389 136 4YZ -0.17304 0.02561 -0.14534 0.02068 0.04012 137 17 C 1S 0.02076 -0.06969 -0.03397 -0.00463 0.03851 138 2S 0.36674 -0.82505 -0.34002 0.00221 0.65703 139 2PX -0.05893 0.03016 -0.03612 0.02781 0.08032 140 2PY 0.06479 -0.04415 0.05921 0.01740 0.08674 141 2PZ 0.19181 0.02978 0.07423 -0.11863 0.10712 142 3S -0.92251 3.39722 0.86494 -0.51853 -1.50784 143 3PX 0.57256 0.07309 1.06181 0.12813 0.00816 144 3PY 0.02993 -0.97212 0.26214 -0.26215 0.24862 145 3PZ -0.73187 0.37291 -0.92725 0.50260 -0.23949 146 4XX 0.13736 0.07082 -0.07259 -0.03293 0.00334 147 4YY 0.06346 -0.06008 0.04484 -0.00284 0.05006 148 4ZZ -0.20000 -0.05307 -0.03338 0.01619 -0.03313 149 4XY -0.10077 -0.00756 -0.15271 0.04271 -0.04889 150 4XZ 0.05021 -0.04642 0.00297 -0.02551 -0.00389 151 4YZ 0.17304 -0.02561 -0.14534 0.02068 -0.04012 152 18 H 1S 0.00763 0.09782 0.00000 0.00000 0.00856 153 2S -0.09041 -0.00274 0.00000 0.00000 0.03407 154 19 H 1S 0.01447 -0.33316 0.19272 -0.09848 0.19476 155 2S -0.21495 -0.34829 0.33419 -0.22152 0.12190 156 20 H 1S 0.01447 -0.33316 -0.19272 0.09848 0.19476 157 2S -0.21495 -0.34829 -0.33419 0.22152 0.12190 158 21 H 1S -0.15059 0.23801 0.00000 0.00000 -0.12959 159 2S 0.06928 0.37918 0.00000 0.00000 -0.24051 160 22 O 1S -0.01484 0.01745 -0.02785 -0.01626 -0.01705 161 2S -0.12348 0.20307 -0.51164 -0.42444 -0.17161 162 2PX -0.05338 0.08216 -0.09568 -0.07848 -0.02637 163 2PY 0.06410 -0.08206 -0.06556 -0.10126 0.01916 164 2PZ 0.05801 -0.15354 0.01398 -0.06728 0.08568 165 3S 0.57050 -0.82102 1.46827 0.88739 0.66924 166 3PX 0.52508 -0.73370 0.50094 0.07113 0.31262 167 3PY -0.17955 0.31061 0.18261 0.34058 -0.02456 168 3PZ -0.17582 0.64839 -0.08364 0.07537 -0.28150 169 4XX -0.24632 0.03463 -0.15759 -0.03699 -0.08352 170 4YY 0.09686 0.16977 -0.12953 -0.19637 -0.06417 171 4ZZ 0.01126 -0.04056 -0.06958 -0.04050 -0.01233 172 4XY 0.00862 0.03809 -0.11074 -0.05194 -0.01193 173 4XZ -0.16688 -0.10264 0.13876 0.17518 0.01728 174 4YZ -0.16595 -0.03837 -0.17192 0.01030 -0.04736 175 23 O 1S -0.01484 0.01745 0.02785 0.01626 -0.01705 176 2S -0.12348 0.20307 0.51164 0.42444 -0.17161 177 2PX -0.05338 0.08216 0.09568 0.07848 -0.02637 178 2PY -0.06410 0.08206 -0.06556 -0.10126 -0.01916 179 2PZ 0.05801 -0.15354 -0.01398 0.06728 0.08568 180 3S 0.57050 -0.82102 -1.46827 -0.88739 0.66924 181 3PX 0.52508 -0.73370 -0.50094 -0.07113 0.31262 182 3PY 0.17955 -0.31061 0.18261 0.34058 0.02456 183 3PZ -0.17582 0.64839 0.08364 -0.07537 -0.28150 184 4XX -0.24632 0.03463 0.15759 0.03699 -0.08352 185 4YY 0.09686 0.16977 0.12953 0.19637 -0.06417 186 4ZZ 0.01126 -0.04056 0.06958 0.04050 -0.01233 187 4XY -0.00862 -0.03809 -0.11074 -0.05194 0.01193 188 4XZ -0.16688 -0.10264 -0.13876 -0.17518 0.01728 189 4YZ 0.16595 0.03837 -0.17192 0.01029 0.04736 126 127 128 129 130 V V V V V Eigenvalues -- 1.67144 1.69920 1.71229 1.74328 1.76614 1 1 C 1S -0.00806 0.01194 -0.01341 0.00958 -0.02212 2 2S 0.03905 0.11106 -0.12221 0.08797 -0.07613 3 2PX -0.12343 0.04295 0.06682 0.00326 -0.05612 4 2PY 0.04250 0.06068 -0.08044 0.01874 -0.15499 5 2PZ -0.04435 0.13114 -0.10778 -0.06496 0.18117 6 3S 0.14787 -0.50765 0.61864 -0.22119 0.61680 7 3PX 0.11525 0.16467 -0.18883 -0.05149 -0.07477 8 3PY -0.46774 -0.39480 0.44732 -0.32976 0.96842 9 3PZ -0.04155 0.05561 0.32792 -0.49457 -0.05168 10 4XX -0.15828 -0.00514 -0.11706 -0.10027 0.12952 11 4YY 0.09022 0.04564 -0.05693 -0.01556 -0.05625 12 4ZZ 0.06086 -0.03496 0.17357 0.11612 -0.10569 13 4XY -0.17761 0.10321 0.07669 -0.09402 -0.03120 14 4XZ -0.04540 -0.02938 0.03245 0.19233 0.00552 15 4YZ 0.07867 0.28565 -0.11009 0.13600 0.11823 16 2 H 1S 0.04332 0.11242 -0.11678 0.13022 -0.21873 17 2S 0.16651 0.19156 -0.22144 0.13642 -0.45010 18 3 C 1S -0.00257 -0.00020 0.00299 0.00001 -0.00169 19 2S -0.14275 -0.02479 0.18684 0.01351 -0.21011 20 2PX 0.12265 0.04825 -0.07555 -0.04245 0.01711 21 2PY -0.07958 -0.03798 0.06466 0.06431 0.00551 22 2PZ -0.02158 0.03807 0.09812 0.01522 -0.03361 23 3S 0.24150 0.11162 -0.20951 -0.51091 0.08612 24 3PX 0.08706 0.00921 -0.02919 0.36345 -0.40803 25 3PY 0.32762 0.20297 -0.19074 0.43174 -0.39015 26 3PZ -0.09773 -0.16158 -0.13227 -0.09660 0.23822 27 4XX 0.14426 0.29575 0.08062 -0.05890 -0.02125 28 4YY -0.06801 -0.01884 0.06295 -0.04206 -0.05052 29 4ZZ -0.04549 -0.27183 -0.15323 0.08850 0.08140 30 4XY 0.11372 -0.00530 0.02242 0.03911 -0.17335 31 4XZ -0.10014 0.15694 0.30306 -0.03243 -0.02042 32 4YZ 0.05355 -0.00597 -0.00902 -0.05192 0.00459 33 4 H 1S -0.22171 -0.08165 0.09553 -0.10457 0.24969 34 2S -0.13459 -0.08316 0.06477 -0.18045 0.19288 35 5 C 1S -0.00257 -0.00020 0.00299 -0.00001 -0.00169 36 2S -0.14275 -0.02479 0.18684 -0.01351 -0.21011 37 2PX 0.12265 0.04825 -0.07555 0.04245 0.01711 38 2PY 0.07958 0.03798 -0.06466 0.06431 -0.00551 39 2PZ -0.02158 0.03807 0.09812 -0.01522 -0.03361 40 3S 0.24150 0.11162 -0.20951 0.51091 0.08612 41 3PX 0.08706 0.00921 -0.02919 -0.36345 -0.40803 42 3PY -0.32762 -0.20297 0.19074 0.43174 0.39015 43 3PZ -0.09773 -0.16158 -0.13227 0.09660 0.23822 44 4XX 0.14426 0.29575 0.08062 0.05890 -0.02125 45 4YY -0.06801 -0.01884 0.06295 0.04206 -0.05052 46 4ZZ -0.04548 -0.27183 -0.15323 -0.08850 0.08140 47 4XY -0.11372 0.00530 -0.02242 0.03911 0.17335 48 4XZ -0.10014 0.15694 0.30306 0.03243 -0.02042 49 4YZ -0.05355 0.00597 0.00902 -0.05192 -0.00459 50 6 H 1S -0.22171 -0.08165 0.09553 0.10457 0.24969 51 2S -0.13459 -0.08316 0.06477 0.18045 0.19288 52 7 C 1S -0.00806 0.01194 -0.01341 -0.00958 -0.02212 53 2S 0.03905 0.11106 -0.12221 -0.08797 -0.07613 54 2PX -0.12343 0.04295 0.06682 -0.00326 -0.05612 55 2PY -0.04250 -0.06068 0.08044 0.01874 0.15499 56 2PZ -0.04435 0.13114 -0.10778 0.06496 0.18117 57 3S 0.14787 -0.50765 0.61864 0.22119 0.61680 58 3PX 0.11525 0.16467 -0.18883 0.05149 -0.07477 59 3PY 0.46774 0.39480 -0.44732 -0.32976 -0.96843 60 3PZ -0.04155 0.05561 0.32792 0.49457 -0.05168 61 4XX -0.15828 -0.00514 -0.11706 0.10027 0.12952 62 4YY 0.09022 0.04564 -0.05693 0.01556 -0.05625 63 4ZZ 0.06086 -0.03496 0.17357 -0.11612 -0.10569 64 4XY 0.17761 -0.10321 -0.07669 -0.09402 0.03120 65 4XZ -0.04540 -0.02938 0.03245 -0.19233 0.00552 66 4YZ -0.07867 -0.28565 0.11009 0.13600 -0.11823 67 8 H 1S 0.04332 0.11242 -0.11678 -0.13022 -0.21873 68 2S 0.16651 0.19156 -0.22144 -0.13642 -0.45010 69 9 C 1S 0.00373 -0.01294 0.00709 -0.05497 0.02619 70 2S -0.08107 -0.30646 -0.08908 -0.65052 0.36099 71 2PX 0.00023 -0.01996 -0.05482 0.05459 -0.01049 72 2PY -0.00509 0.16766 -0.04660 -0.05848 0.11476 73 2PZ 0.03432 0.05642 0.19567 0.04866 -0.13343 74 3S 0.02649 0.34513 -0.31541 2.32101 -0.75383 75 3PX -0.12404 -0.02896 0.21038 -0.55526 0.10787 76 3PY 0.08047 -0.13045 -0.22379 -0.30999 -0.40039 77 3PZ -0.01473 -0.08887 -0.15636 -0.30675 0.22594 78 4XX 0.01861 0.03179 -0.09767 0.01733 -0.14445 79 4YY 0.05145 0.10575 -0.16892 0.02961 0.25849 80 4ZZ -0.06309 -0.12121 0.28395 -0.07868 -0.09820 81 4XY -0.15453 -0.06306 0.05943 0.05626 0.04651 82 4XZ 0.12711 0.04606 -0.07134 -0.02080 -0.04779 83 4YZ -0.13721 0.20391 0.18081 -0.11552 0.33170 84 10 H 1S 0.06140 -0.07454 -0.01825 -0.05765 0.06098 85 2S 0.01003 -0.00769 0.01420 0.03042 0.03943 86 11 H 1S -0.04466 -0.12011 0.02876 -0.27075 0.08714 87 2S -0.01716 0.02476 0.21421 -0.35537 0.16119 88 12 C 1S 0.00373 -0.01294 0.00709 0.05497 0.02619 89 2S -0.08107 -0.30646 -0.08908 0.65052 0.36099 90 2PX 0.00023 -0.01996 -0.05482 -0.05459 -0.01049 91 2PY 0.00509 -0.16766 0.04660 -0.05848 -0.11476 92 2PZ 0.03432 0.05642 0.19567 -0.04866 -0.13343 93 3S 0.02649 0.34512 -0.31541 -2.32101 -0.75383 94 3PX -0.12404 -0.02896 0.21038 0.55526 0.10787 95 3PY -0.08047 0.13045 0.22379 -0.30999 0.40039 96 3PZ -0.01473 -0.08887 -0.15636 0.30675 0.22594 97 4XX 0.01861 0.03179 -0.09767 -0.01733 -0.14445 98 4YY 0.05145 0.10575 -0.16892 -0.02961 0.25849 99 4ZZ -0.06309 -0.12121 0.28395 0.07868 -0.09820 100 4XY 0.15453 0.06306 -0.05943 0.05626 -0.04651 101 4XZ 0.12711 0.04606 -0.07134 0.02080 -0.04779 102 4YZ 0.13721 -0.20391 -0.18081 -0.11552 -0.33170 103 13 H 1S 0.06140 -0.07454 -0.01825 0.05765 0.06098 104 2S 0.01003 -0.00769 0.01420 -0.03042 0.03943 105 14 H 1S -0.04466 -0.12011 0.02876 0.27075 0.08714 106 2S -0.01716 0.02476 0.21421 0.35537 0.16119 107 15 C 1S -0.03250 0.00025 -0.01609 0.00000 -0.02641 108 2S -0.44319 0.11400 -0.17803 0.00000 -0.49070 109 2PX 0.05838 0.03870 0.08617 0.00000 -0.01179 110 2PY 0.00000 0.00000 0.00000 0.13668 0.00000 111 2PZ -0.03685 0.02615 -0.08865 0.00000 -0.07847 112 3S 2.19368 -0.50861 1.30365 0.00000 2.11997 113 3PX 0.26629 -0.07352 0.01528 0.00000 0.27465 114 3PY 0.00000 0.00000 0.00000 0.44926 0.00000 115 3PZ -0.52964 0.24569 -0.18290 0.00000 -0.47714 116 4XX 0.01951 -0.02747 -0.10729 0.00000 0.06213 117 4YY 0.07332 -0.05067 0.22694 0.00000 0.13446 118 4ZZ -0.10049 0.05995 -0.12580 0.00000 -0.15151 119 4XY 0.00000 0.00000 0.00000 -0.06906 0.00000 120 4XZ -0.12534 0.02147 0.10767 0.00000 -0.04709 121 4YZ 0.00000 0.00000 0.00000 -0.23092 0.00000 122 16 C 1S 0.00514 -0.00108 0.00756 0.04827 0.00322 123 2S 0.06253 0.24186 0.05769 0.47213 -0.16451 124 2PX 0.08482 0.06136 0.07116 0.02726 -0.02061 125 2PY 0.11575 -0.19456 0.07994 0.08869 0.09542 126 2PZ 0.09399 0.05832 -0.00058 0.00128 -0.09599 127 3S 0.05306 0.16654 -0.36297 -2.23752 0.07165 128 3PX -0.50349 -0.06130 0.01505 -0.08375 -0.16702 129 3PY -0.02498 0.55262 -0.37489 0.36891 -0.41417 130 3PZ -0.21103 -0.09329 -0.06721 0.02500 0.39074 131 4XX -0.09899 0.02064 -0.04945 0.13482 0.04573 132 4YY 0.20032 -0.07526 0.09366 -0.01876 -0.03122 133 4ZZ -0.10183 0.02777 -0.05921 -0.09310 -0.00136 134 4XY 0.05219 0.21083 0.20367 0.22634 -0.08230 135 4XZ -0.21502 0.00546 -0.03303 0.01705 0.08098 136 4YZ -0.03414 0.24262 -0.17578 -0.19179 -0.10084 137 17 C 1S 0.00514 -0.00108 0.00756 -0.04827 0.00322 138 2S 0.06253 0.24186 0.05769 -0.47213 -0.16451 139 2PX 0.08482 0.06136 0.07116 -0.02726 -0.02061 140 2PY -0.11575 0.19456 -0.07994 0.08869 -0.09542 141 2PZ 0.09399 0.05832 -0.00058 -0.00128 -0.09599 142 3S 0.05306 0.16654 -0.36297 2.23752 0.07165 143 3PX -0.50350 -0.06130 0.01505 0.08375 -0.16702 144 3PY 0.02498 -0.55262 0.37489 0.36891 0.41417 145 3PZ -0.21103 -0.09329 -0.06721 -0.02500 0.39074 146 4XX -0.09899 0.02064 -0.04945 -0.13482 0.04573 147 4YY 0.20032 -0.07526 0.09366 0.01876 -0.03122 148 4ZZ -0.10183 0.02777 -0.05921 0.09310 -0.00136 149 4XY -0.05219 -0.21083 -0.20367 0.22634 0.08230 150 4XZ -0.21502 0.00546 -0.03303 -0.01705 0.08098 151 4YZ 0.03414 -0.24262 0.17578 -0.19179 0.10084 152 18 H 1S -0.18016 0.08943 -0.09804 0.00000 -0.25361 153 2S -0.27360 0.03959 -0.20123 0.00000 -0.19959 154 19 H 1S -0.00694 0.02791 0.01432 0.21234 0.05347 155 2S -0.13173 -0.12115 0.06317 0.17247 0.18140 156 20 H 1S -0.00694 0.02791 0.01432 -0.21234 0.05347 157 2S -0.13173 -0.12115 0.06317 -0.17247 0.18140 158 21 H 1S -0.06411 -0.03967 0.00395 0.00000 0.01653 159 2S -0.12924 -0.06293 -0.16082 0.00000 -0.20808 160 22 O 1S 0.03841 -0.00952 0.00852 -0.00467 0.03423 161 2S 0.54842 -0.07281 0.24706 0.07787 0.50056 162 2PX -0.04157 0.03062 0.02664 0.06247 -0.00656 163 2PY 0.07896 -0.02468 0.06965 0.08912 0.03934 164 2PZ -0.05531 -0.01548 0.00623 -0.09216 -0.01358 165 3S -1.85080 0.28610 -0.60735 -0.16108 -1.69218 166 3PX 0.14589 -0.12737 0.26989 -0.46630 0.10124 167 3PY -0.61562 0.23970 -0.37690 -0.00153 -0.57929 168 3PZ 0.05546 0.06650 -0.21000 0.31506 -0.10252 169 4XX 0.25001 0.03037 0.05056 0.16060 0.09454 170 4YY 0.23808 -0.01267 0.02202 -0.28747 0.18158 171 4ZZ -0.10102 -0.08506 0.07448 0.13184 0.06035 172 4XY 0.01752 -0.00057 -0.04516 -0.08945 0.04152 173 4XZ -0.06140 0.08132 -0.06244 -0.07763 -0.15949 174 4YZ 0.12494 -0.05386 0.10393 0.15933 0.08189 175 23 O 1S 0.03841 -0.00952 0.00852 0.00467 0.03423 176 2S 0.54842 -0.07281 0.24706 -0.07787 0.50056 177 2PX -0.04157 0.03062 0.02664 -0.06247 -0.00656 178 2PY -0.07896 0.02468 -0.06965 0.08912 -0.03934 179 2PZ -0.05531 -0.01548 0.00623 0.09216 -0.01358 180 3S -1.85080 0.28610 -0.60735 0.16108 -1.69218 181 3PX 0.14589 -0.12737 0.26989 0.46630 0.10124 182 3PY 0.61562 -0.23970 0.37690 -0.00154 0.57929 183 3PZ 0.05546 0.06650 -0.21000 -0.31506 -0.10252 184 4XX 0.25001 0.03037 0.05056 -0.16060 0.09454 185 4YY 0.23808 -0.01267 0.02202 0.28747 0.18158 186 4ZZ -0.10102 -0.08506 0.07448 -0.13184 0.06035 187 4XY -0.01752 0.00057 0.04516 -0.08945 -0.04152 188 4XZ -0.06140 0.08132 -0.06244 0.07763 -0.15949 189 4YZ -0.12494 0.05386 -0.10393 0.15933 -0.08189 131 132 133 134 135 V V V V V Eigenvalues -- 1.77146 1.78118 1.83546 1.83724 1.87127 1 1 C 1S -0.00743 -0.01891 -0.03001 0.01358 -0.02106 2 2S -0.09753 -0.01813 -0.04490 0.17367 -0.25956 3 2PX 0.20875 -0.17161 0.19883 -0.07652 0.00366 4 2PY 0.03464 -0.02180 -0.08519 -0.12677 -0.00551 5 2PZ 0.00686 -0.08243 -0.06077 0.03843 -0.08509 6 3S 0.44599 0.61199 0.65654 -1.12930 0.96386 7 3PX -0.22989 0.47322 -0.31167 -0.19430 -0.26512 8 3PY -0.40786 -0.24418 0.00682 1.07215 -0.14196 9 3PZ -0.01716 0.09411 0.14295 0.59436 0.04599 10 4XX -0.02909 -0.18165 -0.01734 -0.07482 -0.10640 11 4YY 0.02961 -0.01767 0.05593 -0.10794 0.00742 12 4ZZ 0.02068 0.17390 -0.05870 0.19429 0.10579 13 4XY 0.13189 -0.24898 0.10666 0.28139 0.06774 14 4XZ 0.19901 0.06246 0.14254 0.04926 -0.03501 15 4YZ 0.06175 -0.05934 -0.04443 -0.16051 0.02565 16 2 H 1S 0.02607 0.02102 -0.11545 -0.04361 -0.07580 17 2S 0.12410 0.05215 -0.04156 -0.34451 -0.08297 18 3 C 1S 0.00420 -0.00752 0.00546 -0.04941 -0.00914 19 2S 0.25881 -0.28127 0.16783 -0.48030 -0.01184 20 2PX -0.05915 0.05817 -0.03062 0.02680 -0.02370 21 2PY 0.02824 0.04737 0.03866 -0.14383 0.03808 22 2PZ -0.02686 -0.03441 0.01270 0.01719 0.06248 23 3S -0.23286 0.51269 -0.12824 3.76194 -0.00460 24 3PX 0.44449 -0.08363 0.25259 -2.18017 0.06404 25 3PY 0.18443 -0.33377 0.03881 -1.74008 -0.05223 26 3PZ -0.09507 -0.04281 -0.13697 0.93098 -0.10101 27 4XX -0.23538 0.00831 -0.07647 -0.06229 -0.08451 28 4YY 0.06182 -0.03547 0.08617 0.08697 0.09014 29 4ZZ 0.17700 0.02468 -0.00757 0.02473 -0.06975 30 4XY 0.20089 0.04647 0.18599 0.00903 0.03907 31 4XZ -0.07003 0.00697 0.16628 0.29530 0.08305 32 4YZ -0.13121 -0.04632 -0.15008 -0.00813 0.08978 33 4 H 1S -0.22080 -0.04202 -0.12940 0.41370 0.04593 34 2S -0.10694 0.02107 -0.06176 0.74427 -0.06065 35 5 C 1S 0.00420 0.00752 0.00546 0.04941 -0.00914 36 2S 0.25881 0.28127 0.16783 0.48030 -0.01184 37 2PX -0.05915 -0.05817 -0.03062 -0.02680 -0.02370 38 2PY -0.02824 0.04737 -0.03866 -0.14383 -0.03808 39 2PZ -0.02686 0.03441 0.01270 -0.01719 0.06248 40 3S -0.23286 -0.51269 -0.12825 -3.76194 -0.00460 41 3PX 0.44449 0.08363 0.25259 2.18017 0.06404 42 3PY -0.18443 -0.33377 -0.03881 -1.74008 0.05223 43 3PZ -0.09507 0.04281 -0.13697 -0.93098 -0.10101 44 4XX -0.23538 -0.00831 -0.07647 0.06229 -0.08451 45 4YY 0.06182 0.03547 0.08617 -0.08698 0.09014 46 4ZZ 0.17700 -0.02468 -0.00757 -0.02473 -0.06975 47 4XY -0.20089 0.04647 -0.18599 0.00903 -0.03907 48 4XZ -0.07003 -0.00697 0.16628 -0.29530 0.08305 49 4YZ 0.13121 -0.04632 0.15008 -0.00813 -0.08978 50 6 H 1S -0.22080 0.04202 -0.12940 -0.41370 0.04593 51 2S -0.10694 -0.02107 -0.06176 -0.74427 -0.06065 52 7 C 1S -0.00743 0.01891 -0.03001 -0.01358 -0.02106 53 2S -0.09753 0.01813 -0.04491 -0.17367 -0.25956 54 2PX 0.20875 0.17161 0.19884 0.07652 0.00366 55 2PY -0.03464 -0.02180 0.08519 -0.12677 0.00551 56 2PZ 0.00686 0.08243 -0.06077 -0.03843 -0.08509 57 3S 0.44599 -0.61199 0.65654 1.12930 0.96386 58 3PX -0.22989 -0.47322 -0.31167 0.19430 -0.26512 59 3PY 0.40786 -0.24418 -0.00682 1.07215 0.14196 60 3PZ -0.01716 -0.09411 0.14295 -0.59436 0.04599 61 4XX -0.02909 0.18165 -0.01734 0.07482 -0.10640 62 4YY 0.02961 0.01767 0.05593 0.10794 0.00742 63 4ZZ 0.02068 -0.17390 -0.05870 -0.19429 0.10579 64 4XY -0.13190 -0.24898 -0.10666 0.28139 -0.06774 65 4XZ 0.19901 -0.06246 0.14254 -0.04926 -0.03501 66 4YZ -0.06175 -0.05934 0.04443 -0.16051 -0.02565 67 8 H 1S 0.02607 -0.02102 -0.11545 0.04361 -0.07580 68 2S 0.12410 -0.05215 -0.04155 0.34451 -0.08297 69 9 C 1S 0.00580 0.02509 0.00809 0.08461 0.00076 70 2S 0.06785 0.02988 0.00294 0.77010 -0.02968 71 2PX -0.00979 0.05247 -0.05562 0.02354 -0.02716 72 2PY 0.01649 -0.01070 0.01363 0.02336 -0.05948 73 2PZ -0.03117 0.09600 -0.00404 -0.02314 0.10235 74 3S -0.25935 -0.63217 -0.23573 -2.65645 -0.19519 75 3PX 0.11583 -0.81108 0.22978 -0.29485 0.04605 76 3PY -0.00965 0.13694 -0.07673 0.47551 -0.02948 77 3PZ 0.12061 -0.05622 0.13244 0.17852 -0.01933 78 4XX -0.02221 -0.04065 -0.03131 -0.12478 -0.00914 79 4YY 0.10321 -0.01919 0.10416 -0.05195 -0.12233 80 4ZZ -0.09908 0.08435 -0.07128 0.22053 0.13763 81 4XY -0.02138 0.05996 0.01252 0.00790 0.03120 82 4XZ 0.09157 -0.01492 0.00526 -0.00430 -0.11660 83 4YZ -0.09120 -0.02393 -0.01890 0.03925 0.04077 84 10 H 1S 0.01608 0.22648 0.01179 0.30489 0.02589 85 2S -0.03372 0.22734 -0.10370 0.24794 0.02729 86 11 H 1S 0.08098 -0.07228 0.08330 0.23748 -0.02172 87 2S 0.05894 -0.17246 0.03059 0.02198 0.01468 88 12 C 1S 0.00580 -0.02509 0.00809 -0.08461 0.00076 89 2S 0.06785 -0.02988 0.00294 -0.77010 -0.02968 90 2PX -0.00979 -0.05247 -0.05562 -0.02354 -0.02716 91 2PY -0.01649 -0.01070 -0.01363 0.02336 0.05948 92 2PZ -0.03117 -0.09600 -0.00404 0.02314 0.10235 93 3S -0.25935 0.63217 -0.23573 2.65645 -0.19519 94 3PX 0.11584 0.81108 0.22978 0.29485 0.04605 95 3PY 0.00965 0.13694 0.07674 0.47551 0.02948 96 3PZ 0.12061 0.05622 0.13244 -0.17852 -0.01933 97 4XX -0.02221 0.04065 -0.03131 0.12478 -0.00914 98 4YY 0.10321 0.01919 0.10416 0.05195 -0.12233 99 4ZZ -0.09908 -0.08435 -0.07128 -0.22053 0.13763 100 4XY 0.02138 0.05996 -0.01252 0.00790 -0.03120 101 4XZ 0.09157 0.01492 0.00526 0.00430 -0.11660 102 4YZ 0.09120 -0.02393 0.01890 0.03925 -0.04077 103 13 H 1S 0.01608 -0.22648 0.01179 -0.30489 0.02589 104 2S -0.03372 -0.22734 -0.10370 -0.24794 0.02729 105 14 H 1S 0.08098 0.07228 0.08330 -0.23748 -0.02172 106 2S 0.05894 0.17246 0.03059 -0.02198 0.01468 107 15 C 1S -0.03502 0.00000 -0.02559 0.00000 -0.03808 108 2S -0.29182 0.00000 -0.42595 0.00000 -0.38904 109 2PX 0.11334 0.00000 -0.13492 0.00000 -0.04640 110 2PY 0.00000 0.03665 0.00000 0.02500 0.00000 111 2PZ -0.10606 0.00000 0.04111 0.00000 -0.02750 112 3S 1.93242 0.00000 1.02392 0.00000 1.44521 113 3PX 0.01544 0.00000 0.82520 0.00000 0.56738 114 3PY 0.00000 0.03706 0.00000 0.06217 0.00000 115 3PZ -0.36775 0.00000 0.10371 0.00000 -0.21476 116 4XX -0.06587 0.00000 0.21214 0.00000 0.20562 117 4YY 0.21572 0.00000 -0.29280 0.00000 -0.15320 118 4ZZ -0.13883 0.00000 0.10117 0.00000 -0.01675 119 4XY 0.00000 -0.04359 0.00000 0.05715 0.00000 120 4XZ 0.10684 0.00000 -0.21984 0.00000 -0.20560 121 4YZ 0.00000 -0.07486 0.00000 0.04221 0.00000 122 16 C 1S -0.00514 -0.03749 0.02286 0.02818 0.00422 123 2S -0.13908 -0.24186 -0.00218 0.32042 0.46235 124 2PX -0.13199 0.12144 -0.22133 0.05368 0.03486 125 2PY -0.13518 -0.02727 0.10118 0.03392 -0.23723 126 2PZ -0.05665 0.06426 0.05745 -0.08282 0.04753 127 3S -0.13216 1.66833 -0.14680 -0.68611 -0.55490 128 3PX 0.25484 -1.32132 0.15864 -0.42517 -0.37776 129 3PY 0.02112 -0.19974 -0.05977 0.42278 0.31984 130 3PZ -0.12339 -0.42789 -0.12576 0.87870 -0.29827 131 4XX 0.16414 -0.04703 -0.14348 0.02871 0.22395 132 4YY -0.26594 0.03942 0.29788 -0.02170 -0.29738 133 4ZZ 0.08345 -0.00911 -0.11977 0.02564 -0.00407 134 4XY 0.26178 0.03260 -0.12644 0.11318 -0.29637 135 4XZ -0.01133 -0.34070 0.21961 0.03317 -0.11831 136 4YZ 0.01978 0.08699 0.12584 -0.07430 0.11911 137 17 C 1S -0.00514 0.03749 0.02286 -0.02818 0.00422 138 2S -0.13908 0.24186 -0.00218 -0.32042 0.46235 139 2PX -0.13199 -0.12144 -0.22133 -0.05368 0.03486 140 2PY 0.13518 -0.02727 -0.10118 0.03392 0.23723 141 2PZ -0.05665 -0.06426 0.05745 0.08282 0.04753 142 3S -0.13216 -1.66833 -0.14680 0.68611 -0.55490 143 3PX 0.25484 1.32132 0.15864 0.42517 -0.37776 144 3PY -0.02112 -0.19974 0.05977 0.42278 -0.31984 145 3PZ -0.12339 0.42789 -0.12576 -0.87870 -0.29827 146 4XX 0.16414 0.04703 -0.14348 -0.02871 0.22395 147 4YY -0.26594 -0.03942 0.29788 0.02170 -0.29738 148 4ZZ 0.08345 0.00911 -0.11977 -0.02564 -0.00407 149 4XY -0.26178 0.03260 0.12644 0.11318 0.29637 150 4XZ -0.01133 0.34070 0.21961 -0.03317 -0.11831 151 4YZ -0.01978 0.08699 -0.12584 -0.07430 -0.11911 152 18 H 1S -0.21513 0.00000 -0.03334 0.00000 -0.15192 153 2S -0.29738 0.00000 0.22243 0.00000 0.05342 154 19 H 1S -0.03199 -0.23243 0.11271 0.16038 0.03890 155 2S -0.06418 -0.28933 -0.06850 0.37781 -0.08965 156 20 H 1S -0.03199 0.23243 0.11271 -0.16038 0.03890 157 2S -0.06418 0.28933 -0.06850 -0.37781 -0.08965 158 21 H 1S -0.04450 0.00000 -0.26200 0.00000 -0.14313 159 2S -0.12049 0.00000 -0.16401 0.00000 -0.11483 160 22 O 1S 0.02087 -0.03415 0.00427 -0.01064 0.03579 161 2S 0.22332 -0.34662 0.31520 -0.09811 0.20772 162 2PX -0.10472 0.09725 0.15868 -0.02135 -0.14719 163 2PY 0.05136 -0.00920 0.02314 0.09376 -0.05925 164 2PZ 0.04254 0.07783 0.00397 0.02481 0.05815 165 3S -0.78070 1.43273 -0.73080 0.50323 -1.05341 166 3PX 0.45811 0.20582 -0.32957 0.15963 0.06232 167 3PY -0.41935 0.20105 -0.13486 -0.14886 -0.18463 168 3PZ -0.26882 -0.39699 -0.07905 0.00823 -0.02629 169 4XX 0.08990 -0.32934 0.03034 0.00848 0.20007 170 4YY 0.05065 -0.11137 0.17639 -0.12972 0.13989 171 4ZZ 0.02693 0.17424 -0.03032 0.02560 -0.14582 172 4XY 0.03488 -0.10596 -0.01292 -0.08426 0.16708 173 4XZ -0.02105 -0.04323 0.04073 -0.11304 -0.08661 174 4YZ 0.10920 -0.21127 -0.08398 0.02644 -0.03245 175 23 O 1S 0.02087 0.03415 0.00427 0.01064 0.03579 176 2S 0.22332 0.34662 0.31520 0.09811 0.20772 177 2PX -0.10472 -0.09725 0.15868 0.02135 -0.14719 178 2PY -0.05136 -0.00920 -0.02314 0.09376 0.05925 179 2PZ 0.04254 -0.07783 0.00397 -0.02481 0.05815 180 3S -0.78070 -1.43273 -0.73080 -0.50323 -1.05341 181 3PX 0.45811 -0.20582 -0.32957 -0.15963 0.06232 182 3PY 0.41935 0.20105 0.13486 -0.14886 0.18463 183 3PZ -0.26882 0.39699 -0.07905 -0.00823 -0.02629 184 4XX 0.08990 0.32934 0.03034 -0.00848 0.20007 185 4YY 0.05065 0.11137 0.17639 0.12972 0.13989 186 4ZZ 0.02693 -0.17424 -0.03032 -0.02560 -0.14582 187 4XY -0.03488 -0.10596 0.01292 -0.08426 -0.16708 188 4XZ -0.02105 0.04323 0.04073 0.11304 -0.08661 189 4YZ -0.10920 -0.21127 0.08398 0.02644 0.03245 136 137 138 139 140 V V V V V Eigenvalues -- 1.90599 1.92547 1.93274 1.99707 2.01135 1 1 C 1S -0.00054 0.01683 -0.01644 -0.05013 -0.00722 2 2S 0.06778 -0.29603 -0.20303 -0.79854 -0.21841 3 2PX 0.04200 0.05285 0.07938 0.13509 0.04858 4 2PY -0.05551 0.10313 0.06490 0.14604 0.04586 5 2PZ 0.17192 0.07687 0.16457 -0.00929 -0.02424 6 3S -0.35278 0.18980 0.63029 2.54322 0.55892 7 3PX 0.02848 -0.09871 0.03627 0.00760 -0.10377 8 3PY 0.43560 -0.28405 -0.90846 -0.19739 0.33813 9 3PZ -0.50503 -0.03255 0.13787 0.09890 0.23177 10 4XX 0.08766 0.23990 0.19020 -0.19454 -0.09659 11 4YY -0.03006 -0.01308 -0.05685 0.37274 0.24426 12 4ZZ -0.05845 -0.16299 -0.15137 -0.09400 -0.09341 13 4XY -0.01847 -0.03236 0.07717 -0.00996 -0.03019 14 4XZ 0.37100 0.06018 -0.08683 0.09396 -0.02292 15 4YZ 0.16775 -0.05382 0.14786 -0.04961 -0.02623 16 2 H 1S -0.03394 0.07487 0.18994 -0.49884 -0.31049 17 2S -0.13732 0.01392 0.22952 -0.04276 -0.08635 18 3 C 1S -0.01582 -0.00570 0.00645 0.00614 0.00168 19 2S -0.27604 -0.15063 -0.09409 0.22738 0.02381 20 2PX 0.00338 0.06061 0.10935 -0.07732 -0.01694 21 2PY 0.03060 -0.01513 -0.04029 0.10910 0.05460 22 2PZ -0.02225 -0.05496 -0.03218 0.05455 0.01597 23 3S 1.34458 0.15584 -0.58091 -1.12900 0.11149 24 3PX -0.52054 -0.08818 0.04432 0.92132 0.05686 25 3PY -0.72955 0.06795 0.35940 0.05122 -0.12289 26 3PZ 0.40713 0.05224 -0.20892 -0.56120 -0.10044 27 4XX -0.02104 0.15737 0.16272 0.09689 0.09272 28 4YY -0.02087 -0.02618 0.00393 -0.00815 -0.00556 29 4ZZ 0.06597 -0.12697 -0.17027 -0.10726 -0.07940 30 4XY 0.11452 -0.07578 -0.01610 0.12738 0.05882 31 4XZ 0.10123 -0.05445 0.08510 0.04699 0.00571 32 4YZ 0.03297 -0.08187 0.09249 -0.06004 -0.02858 33 4 H 1S 0.07273 -0.05022 -0.01513 -0.16075 -0.06881 34 2S 0.21960 0.02539 -0.06217 -0.19928 0.01357 35 5 C 1S 0.01582 -0.00570 -0.00645 -0.00614 -0.00168 36 2S 0.27604 -0.15063 0.09409 -0.22738 -0.02381 37 2PX -0.00338 0.06061 -0.10935 0.07732 0.01694 38 2PY 0.03060 0.01513 -0.04029 0.10910 0.05460 39 2PZ 0.02225 -0.05496 0.03218 -0.05455 -0.01597 40 3S -1.34457 0.15584 0.58091 1.12900 -0.11149 41 3PX 0.52054 -0.08818 -0.04432 -0.92132 -0.05686 42 3PY -0.72955 -0.06795 0.35940 0.05122 -0.12290 43 3PZ -0.40713 0.05224 0.20892 0.56120 0.10044 44 4XX 0.02104 0.15737 -0.16272 -0.09689 -0.09272 45 4YY 0.02087 -0.02618 -0.00393 0.00815 0.00556 46 4ZZ -0.06597 -0.12697 0.17027 0.10726 0.07940 47 4XY 0.11452 0.07578 -0.01610 0.12738 0.05882 48 4XZ -0.10123 -0.05445 -0.08510 -0.04699 -0.00571 49 4YZ 0.03297 0.08187 0.09249 -0.06004 -0.02858 50 6 H 1S -0.07273 -0.05022 0.01513 0.16075 0.06881 51 2S -0.21960 0.02539 0.06217 0.19928 -0.01357 52 7 C 1S 0.00054 0.01683 0.01644 0.05013 0.00722 53 2S -0.06778 -0.29603 0.20303 0.79855 0.21841 54 2PX -0.04200 0.05285 -0.07938 -0.13509 -0.04858 55 2PY -0.05551 -0.10313 0.06490 0.14604 0.04586 56 2PZ -0.17192 0.07687 -0.16457 0.00929 0.02424 57 3S 0.35278 0.18980 -0.63029 -2.54322 -0.55891 58 3PX -0.02848 -0.09871 -0.03627 -0.00760 0.10377 59 3PY 0.43560 0.28405 -0.90846 -0.19739 0.33813 60 3PZ 0.50503 -0.03255 -0.13787 -0.09890 -0.23177 61 4XX -0.08766 0.23990 -0.19020 0.19454 0.09659 62 4YY 0.03006 -0.01308 0.05685 -0.37274 -0.24426 63 4ZZ 0.05845 -0.16299 0.15137 0.09399 0.09341 64 4XY -0.01847 0.03236 0.07717 -0.00996 -0.03019 65 4XZ -0.37100 0.06018 0.08683 -0.09396 0.02292 66 4YZ 0.16775 0.05382 0.14786 -0.04961 -0.02623 67 8 H 1S 0.03394 0.07487 -0.18994 0.49884 0.31049 68 2S 0.13732 0.01393 -0.22952 0.04276 0.08635 69 9 C 1S -0.00036 -0.01848 0.01868 0.02536 0.00315 70 2S 0.33100 0.43922 0.40350 0.12816 0.01089 71 2PX 0.08419 -0.02177 -0.05527 -0.01780 -0.01057 72 2PY 0.00875 -0.21443 0.04203 0.09045 0.03510 73 2PZ -0.13181 -0.05700 -0.05390 0.07622 -0.00679 74 3S -0.29958 -0.20402 -1.58212 -1.08718 -0.05836 75 3PX -0.93147 0.01750 0.59775 0.15985 0.11491 76 3PY 0.23906 0.40465 0.47108 -0.32923 -0.34120 77 3PZ 0.07886 0.24774 0.51625 0.17359 0.05301 78 4XX 0.14205 0.37463 0.17534 -0.03870 -0.06767 79 4YY 0.03708 -0.41598 -0.00576 -0.03265 0.00435 80 4ZZ -0.20141 0.01335 -0.18208 0.10419 0.08101 81 4XY 0.24293 -0.03310 -0.03208 0.14134 -0.02133 82 4XZ -0.13573 -0.00815 0.05930 -0.12309 -0.02013 83 4YZ -0.01905 -0.05304 0.07618 0.24706 0.14653 84 10 H 1S 0.13678 -0.15691 -0.13278 0.04176 0.00513 85 2S 0.31931 -0.01287 -0.15005 0.11752 0.01481 86 11 H 1S -0.22112 -0.21625 0.09571 0.06315 0.04584 87 2S -0.25163 0.02465 0.23820 0.24012 0.04632 88 12 C 1S 0.00036 -0.01848 -0.01868 -0.02536 -0.00315 89 2S -0.33100 0.43922 -0.40350 -0.12816 -0.01089 90 2PX -0.08419 -0.02177 0.05527 0.01780 0.01057 91 2PY 0.00875 0.21443 0.04203 0.09045 0.03510 92 2PZ 0.13181 -0.05700 0.05390 -0.07622 0.00679 93 3S 0.29958 -0.20402 1.58212 1.08718 0.05836 94 3PX 0.93147 0.01750 -0.59775 -0.15985 -0.11491 95 3PY 0.23906 -0.40465 0.47108 -0.32923 -0.34120 96 3PZ -0.07886 0.24774 -0.51625 -0.17359 -0.05301 97 4XX -0.14205 0.37463 -0.17534 0.03870 0.06767 98 4YY -0.03708 -0.41598 0.00576 0.03265 -0.00435 99 4ZZ 0.20141 0.01335 0.18208 -0.10419 -0.08101 100 4XY 0.24293 0.03310 -0.03208 0.14134 -0.02133 101 4XZ 0.13573 -0.00815 -0.05930 0.12309 0.02013 102 4YZ -0.01905 0.05304 0.07618 0.24706 0.14653 103 13 H 1S -0.13678 -0.15691 0.13278 -0.04176 -0.00513 104 2S -0.31931 -0.01287 0.15005 -0.11752 -0.01481 105 14 H 1S 0.22112 -0.21625 -0.09571 -0.06315 -0.04584 106 2S 0.25163 0.02465 -0.23820 -0.24012 -0.04632 107 15 C 1S 0.00000 -0.02719 0.00000 0.00000 0.00000 108 2S 0.00000 -0.38701 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.05605 0.00000 0.00000 0.00000 110 2PY -0.02450 0.00000 0.09886 0.21292 -0.25287 111 2PZ 0.00000 -0.05466 0.00000 0.00000 0.00000 112 3S 0.00000 1.44016 0.00000 0.00000 0.00001 113 3PX 0.00000 0.24500 0.00000 0.00000 0.00000 114 3PY 0.02045 0.00000 0.02629 -0.00493 0.21269 115 3PZ 0.00000 -0.41958 0.00000 0.00000 0.00000 116 4XX 0.00000 0.11936 0.00000 0.00000 0.00000 117 4YY 0.00000 0.06938 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.16386 0.00000 0.00000 0.00000 119 4XY 0.10264 0.00000 -0.02624 -0.24306 0.52115 120 4XZ 0.00000 -0.04167 0.00000 0.00000 0.00000 121 4YZ -0.02667 0.00000 0.02658 0.17878 -0.42424 122 16 C 1S 0.02507 0.00721 -0.04702 -0.00721 -0.03175 123 2S -0.03585 0.05043 -0.87782 -0.31071 -0.06758 124 2PX -0.14125 -0.05049 -0.08224 -0.00558 -0.05424 125 2PY -0.05338 -0.01697 0.04364 0.06460 0.02490 126 2PZ -0.08162 -0.01677 -0.10327 -0.11290 0.07599 127 3S 0.09848 -0.24040 2.38317 0.46413 1.03121 128 3PX -0.25921 0.05472 -0.73125 -0.15636 -0.16033 129 3PY -0.20727 0.00368 -0.02030 -0.77222 -0.38090 130 3PZ 0.58531 0.12519 0.08520 0.45291 -0.24893 131 4XX 0.02907 0.02776 -0.00697 0.09137 -0.05216 132 4YY -0.01967 -0.01771 -0.04333 -0.03478 0.10726 133 4ZZ 0.04123 -0.01757 0.12252 -0.02964 -0.04345 134 4XY -0.06490 0.09512 0.19193 -0.03616 -0.08298 135 4XZ 0.19093 0.15147 -0.08159 0.00021 0.08152 136 4YZ 0.14011 0.12279 0.06528 -0.16916 -0.06511 137 17 C 1S -0.02507 0.00721 0.04702 0.00721 0.03175 138 2S 0.03585 0.05043 0.87782 0.31070 0.06759 139 2PX 0.14125 -0.05049 0.08224 0.00558 0.05424 140 2PY -0.05338 0.01697 0.04364 0.06460 0.02491 141 2PZ 0.08162 -0.01677 0.10327 0.11290 -0.07599 142 3S -0.09848 -0.24040 -2.38317 -0.46413 -1.03121 143 3PX 0.25921 0.05472 0.73125 0.15636 0.16033 144 3PY -0.20727 -0.00368 -0.02030 -0.77222 -0.38090 145 3PZ -0.58531 0.12519 -0.08520 -0.45291 0.24893 146 4XX -0.02907 0.02776 0.00697 -0.09137 0.05216 147 4YY 0.01967 -0.01771 0.04333 0.03478 -0.10726 148 4ZZ -0.04123 -0.01757 -0.12252 0.02964 0.04345 149 4XY -0.06490 -0.09512 0.19193 -0.03616 -0.08298 150 4XZ -0.19093 0.15147 0.08159 -0.00021 -0.08152 151 4YZ 0.14011 -0.12279 0.06528 -0.16916 -0.06511 152 18 H 1S 0.00000 -0.23184 0.00000 0.00000 0.00000 153 2S 0.00000 -0.10062 0.00000 0.00000 0.00000 154 19 H 1S 0.19171 0.11674 -0.31268 0.04835 -0.15271 155 2S 0.15453 0.06565 -0.25451 0.27190 -0.09179 156 20 H 1S -0.19171 0.11674 0.31268 -0.04835 0.15271 157 2S -0.15453 0.06565 0.25451 -0.27190 0.09179 158 21 H 1S 0.00000 0.04192 0.00000 0.00000 0.00000 159 2S 0.00000 -0.05277 0.00000 0.00000 0.00000 160 22 O 1S -0.00497 0.00810 -0.02537 -0.00035 -0.02568 161 2S -0.23468 0.28424 -0.32692 -0.23369 0.08169 162 2PX -0.08467 0.02458 -0.00262 0.06736 -0.19381 163 2PY -0.05637 0.01471 0.08249 -0.11383 0.25255 164 2PZ 0.01926 -0.00771 0.06861 -0.11829 0.15625 165 3S 0.58635 -0.83725 1.35424 0.46490 0.30056 166 3PX 0.24367 0.11943 0.36420 -0.03538 0.33735 167 3PY 0.17290 -0.28163 -0.01715 0.23808 -0.18122 168 3PZ -0.00151 -0.11058 -0.29893 0.22677 -0.26823 169 4XX -0.13829 -0.08265 -0.01706 -0.01284 0.08441 170 4YY 0.05525 0.12317 -0.34387 -0.02435 -0.23835 171 4ZZ -0.00161 0.07738 0.12904 -0.07262 0.12415 172 4XY 0.03196 0.10594 -0.21146 -0.13462 0.09242 173 4XZ 0.02076 -0.12685 -0.06798 0.06854 0.02677 174 4YZ -0.18959 0.06862 0.08379 0.07958 -0.10134 175 23 O 1S 0.00497 0.00810 0.02537 0.00035 0.02568 176 2S 0.23468 0.28424 0.32692 0.23369 -0.08169 177 2PX 0.08467 0.02458 0.00262 -0.06736 0.19381 178 2PY -0.05637 -0.01471 0.08249 -0.11383 0.25255 179 2PZ -0.01926 -0.00771 -0.06861 0.11829 -0.15625 180 3S -0.58635 -0.83725 -1.35425 -0.46490 -0.30056 181 3PX -0.24367 0.11943 -0.36420 0.03538 -0.33735 182 3PY 0.17290 0.28163 -0.01715 0.23808 -0.18122 183 3PZ 0.00151 -0.11058 0.29893 -0.22677 0.26823 184 4XX 0.13829 -0.08265 0.01706 0.01284 -0.08441 185 4YY -0.05525 0.12317 0.34387 0.02435 0.23836 186 4ZZ 0.00161 0.07738 -0.12904 0.07262 -0.12415 187 4XY 0.03196 -0.10594 -0.21146 -0.13462 0.09242 188 4XZ -0.02076 -0.12685 0.06798 -0.06854 -0.02677 189 4YZ -0.18959 -0.06862 0.08379 0.07958 -0.10135 141 142 143 144 145 V V V V V Eigenvalues -- 2.01480 2.02178 2.05148 2.05680 2.07263 1 1 C 1S 0.01989 0.00086 -0.03761 -0.02342 0.01881 2 2S -0.61765 -0.14160 -0.13560 0.27511 0.00008 3 2PX -0.02870 0.02348 -0.28764 -0.02643 0.05648 4 2PY 0.20655 0.00536 -0.05120 -0.10666 0.01928 5 2PZ -0.01258 0.04788 0.21143 0.01390 -0.08986 6 3S 0.76273 0.27841 0.77680 0.05171 -0.50376 7 3PX -0.07396 0.17573 0.28488 0.28829 0.12444 8 3PY -0.88556 0.15031 0.77652 0.29560 0.10868 9 3PZ 0.12213 -0.25220 -0.50395 -0.07958 0.50832 10 4XX 0.02091 -0.05689 -0.03287 -0.13332 0.06235 11 4YY -0.07572 -0.07585 0.14891 0.08717 0.01639 12 4ZZ 0.17510 0.13686 -0.13531 -0.03488 -0.05630 13 4XY 0.01301 -0.19407 -0.08902 -0.10270 -0.10414 14 4XZ 0.02901 0.23330 -0.04131 0.09209 -0.03165 15 4YZ 0.04776 0.09572 0.21808 0.08187 -0.17280 16 2 H 1S 0.19144 -0.01264 -0.36141 -0.15290 0.02777 17 2S 0.23390 -0.11425 -0.27544 -0.13851 -0.05737 18 3 C 1S 0.01803 0.01873 -0.02685 0.01332 -0.00370 19 2S 0.02989 0.30456 -0.83518 0.35430 -0.01745 20 2PX -0.06270 -0.07295 0.21342 -0.05543 0.03335 21 2PY -0.09619 -0.14386 0.03137 -0.11431 -0.02669 22 2PZ 0.03092 0.03791 -0.12115 0.01520 -0.04820 23 3S -0.26357 -0.41656 3.38260 -0.40043 0.27130 24 3PX 0.13351 0.21906 -1.31139 0.22422 -0.10644 25 3PY 0.23703 0.14712 -2.24262 0.07493 0.13326 26 3PZ -0.05885 -0.09170 0.78117 -0.09138 -0.01060 27 4XX -0.02245 0.06946 -0.08215 0.06642 0.20976 28 4YY -0.06942 -0.24472 -0.01237 -0.22228 -0.05969 29 4ZZ 0.15964 0.24906 0.17854 0.19048 -0.13970 30 4XY -0.33238 -0.05519 0.06649 0.11487 0.07718 31 4XZ 0.07385 0.05816 -0.14975 0.06362 -0.02213 32 4YZ 0.19720 0.00240 -0.00521 -0.06711 -0.09872 33 4 H 1S 0.26691 0.05419 0.14830 -0.06089 -0.15630 34 2S -0.14227 -0.09433 0.66975 -0.04177 0.03023 35 5 C 1S 0.01803 0.01873 0.02685 0.01332 -0.00370 36 2S 0.02989 0.30456 0.83518 0.35430 -0.01745 37 2PX -0.06270 -0.07295 -0.21342 -0.05543 0.03335 38 2PY 0.09619 0.14386 0.03137 0.11431 0.02669 39 2PZ 0.03092 0.03791 0.12115 0.01520 -0.04820 40 3S -0.26357 -0.41656 -3.38260 -0.40043 0.27129 41 3PX 0.13351 0.21906 1.31139 0.22422 -0.10644 42 3PY -0.23703 -0.14712 -2.24262 -0.07493 -0.13327 43 3PZ -0.05885 -0.09170 -0.78117 -0.09138 -0.01060 44 4XX -0.02245 0.06946 0.08215 0.06642 0.20976 45 4YY -0.06942 -0.24472 0.01237 -0.22228 -0.05969 46 4ZZ 0.15964 0.24906 -0.17854 0.19048 -0.13970 47 4XY 0.33238 0.05519 0.06649 -0.11487 -0.07718 48 4XZ 0.07385 0.05816 0.14975 0.06362 -0.02213 49 4YZ -0.19720 -0.00240 -0.00521 0.06711 0.09872 50 6 H 1S 0.26691 0.05419 -0.14830 -0.06089 -0.15630 51 2S -0.14227 -0.09433 -0.66975 -0.04177 0.03023 52 7 C 1S 0.01989 0.00086 0.03761 -0.02342 0.01881 53 2S -0.61765 -0.14160 0.13560 0.27511 0.00008 54 2PX -0.02870 0.02347 0.28764 -0.02643 0.05648 55 2PY -0.20655 -0.00536 -0.05120 0.10666 -0.01928 56 2PZ -0.01258 0.04788 -0.21143 0.01390 -0.08986 57 3S 0.76273 0.27841 -0.77680 0.05171 -0.50376 58 3PX -0.07396 0.17573 -0.28488 0.28829 0.12444 59 3PY 0.88555 -0.15031 0.77652 -0.29560 -0.10868 60 3PZ 0.12213 -0.25220 0.50395 -0.07958 0.50832 61 4XX 0.02091 -0.05689 0.03287 -0.13332 0.06235 62 4YY -0.07572 -0.07585 -0.14891 0.08717 0.01639 63 4ZZ 0.17510 0.13686 0.13531 -0.03488 -0.05630 64 4XY -0.01301 0.19407 -0.08902 0.10270 0.10414 65 4XZ 0.02901 0.23330 0.04131 0.09209 -0.03165 66 4YZ -0.04776 -0.09572 0.21808 -0.08187 0.17280 67 8 H 1S 0.19144 -0.01264 0.36141 -0.15290 0.02777 68 2S 0.23390 -0.11425 0.27544 -0.13851 -0.05737 69 9 C 1S 0.01320 0.00138 0.02620 -0.02605 0.00904 70 2S -0.06536 0.19913 0.76009 0.00412 0.04397 71 2PX -0.00881 -0.07733 0.03413 -0.00994 -0.06976 72 2PY -0.01745 -0.08280 0.02592 -0.01053 0.01239 73 2PZ 0.07966 -0.02211 -0.19566 0.00205 -0.02740 74 3S -0.37754 -0.08701 -1.49542 0.28207 -0.28215 75 3PX -0.06911 0.24277 -0.42712 -0.18139 -0.02886 76 3PY 0.02774 0.08905 0.26181 -0.02881 -0.09366 77 3PZ 0.04624 0.04553 0.43739 -0.07637 0.02788 78 4XX -0.12876 -0.00928 0.02536 0.18950 -0.19593 79 4YY 0.06122 -0.13180 0.06432 -0.19570 0.11394 80 4ZZ 0.07959 0.12610 -0.15613 -0.04347 0.06061 81 4XY -0.03991 -0.07399 -0.24539 -0.17367 -0.14389 82 4XZ -0.03023 0.07057 0.16167 0.02731 -0.19551 83 4YZ -0.21404 0.06665 0.10904 0.22196 -0.10407 84 10 H 1S 0.15251 -0.04781 0.14550 -0.05985 0.26456 85 2S 0.03923 -0.10104 0.17087 0.05595 -0.06648 86 11 H 1S 0.07749 0.01083 0.01996 -0.25201 -0.03557 87 2S -0.01393 0.11833 -0.06581 0.01339 0.03127 88 12 C 1S 0.01320 0.00138 -0.02620 -0.02605 0.00904 89 2S -0.06536 0.19913 -0.76009 0.00412 0.04397 90 2PX -0.00881 -0.07733 -0.03413 -0.00994 -0.06976 91 2PY 0.01745 0.08280 0.02592 0.01053 -0.01239 92 2PZ 0.07966 -0.02211 0.19566 0.00205 -0.02740 93 3S -0.37754 -0.08701 1.49542 0.28207 -0.28215 94 3PX -0.06911 0.24277 0.42712 -0.18139 -0.02886 95 3PY -0.02774 -0.08905 0.26181 0.02881 0.09366 96 3PZ 0.04624 0.04553 -0.43739 -0.07637 0.02788 97 4XX -0.12876 -0.00928 -0.02536 0.18950 -0.19593 98 4YY 0.06122 -0.13180 -0.06432 -0.19570 0.11394 99 4ZZ 0.07959 0.12610 0.15613 -0.04347 0.06061 100 4XY 0.03991 0.07399 -0.24539 0.17367 0.14389 101 4XZ -0.03023 0.07057 -0.16167 0.02731 -0.19551 102 4YZ 0.21404 -0.06665 0.10904 -0.22196 0.10407 103 13 H 1S 0.15251 -0.04781 -0.14550 -0.05985 0.26456 104 2S 0.03923 -0.10104 -0.17087 0.05595 -0.06648 105 14 H 1S 0.07749 0.01083 -0.01996 -0.25201 -0.03557 106 2S -0.01393 0.11833 0.06581 0.01339 0.03127 107 15 C 1S -0.03745 0.01819 0.00000 -0.00946 -0.02193 108 2S -0.14131 0.05241 0.00000 0.22855 -0.23483 109 2PX 0.06465 0.03329 0.00000 0.11511 0.04489 110 2PY 0.00000 0.00000 0.03808 0.00000 0.00000 111 2PZ -0.06875 0.06586 0.00000 -0.04943 0.02837 112 3S 1.30126 -0.16668 0.00000 0.01617 0.89624 113 3PX 0.15856 0.44846 0.00000 -0.40822 0.66515 114 3PY 0.00000 0.00000 0.05413 0.00000 0.00000 115 3PZ -0.05000 0.50649 0.00000 -0.12320 0.13484 116 4XX 0.13333 -0.26277 0.00000 0.09427 -0.32397 117 4YY -0.28235 0.15478 0.00000 -0.29866 0.10791 118 4ZZ 0.17102 0.11137 0.00000 0.20684 0.21842 119 4XY 0.00000 0.00000 0.00147 0.00000 0.00000 120 4XZ 0.13860 -0.02689 0.00000 0.10655 -0.16652 121 4YZ 0.00000 0.00000 0.03354 0.00000 0.00000 122 16 C 1S 0.00350 0.00036 0.04097 -0.02930 -0.02474 123 2S 0.17783 -0.37571 0.48901 0.04788 0.13334 124 2PX -0.20160 -0.02927 0.09166 -0.08351 0.00408 125 2PY -0.04656 0.09420 0.06645 -0.01096 -0.08879 126 2PZ 0.06546 -0.08911 -0.03041 0.07191 -0.00168 127 3S -0.18809 0.09847 -1.63669 0.57504 0.61591 128 3PX -0.05373 0.02634 -0.75618 0.00037 0.28140 129 3PY 0.26246 -0.42040 -0.03019 0.09501 0.37652 130 3PZ -0.38420 0.64469 0.60139 -0.28500 0.05987 131 4XX 0.01605 0.12784 0.08279 -0.05442 -0.14506 132 4YY -0.01871 -0.00691 -0.03577 -0.14241 -0.26897 133 4ZZ 0.02098 -0.09694 -0.05482 0.15292 0.38271 134 4XY 0.14316 -0.05563 -0.09037 -0.13458 0.04661 135 4XZ 0.12969 0.00814 -0.09742 0.03073 0.06557 136 4YZ 0.00084 0.20733 -0.09583 -0.28689 -0.07160 137 17 C 1S 0.00350 0.00036 -0.04097 -0.02930 -0.02474 138 2S 0.17783 -0.37571 -0.48901 0.04788 0.13334 139 2PX -0.20160 -0.02927 -0.09166 -0.08351 0.00408 140 2PY 0.04656 -0.09420 0.06645 0.01096 0.08879 141 2PZ 0.06546 -0.08911 0.03041 0.07191 -0.00168 142 3S -0.18808 0.09847 1.63669 0.57504 0.61591 143 3PX -0.05373 0.02634 0.75618 0.00036 0.28140 144 3PY -0.26246 0.42040 -0.03019 -0.09501 -0.37652 145 3PZ -0.38420 0.64469 -0.60139 -0.28500 0.05987 146 4XX 0.01605 0.12784 -0.08279 -0.05442 -0.14506 147 4YY -0.01871 -0.00691 0.03577 -0.14241 -0.26897 148 4ZZ 0.02098 -0.09694 0.05482 0.15292 0.38271 149 4XY -0.14316 0.05563 -0.09037 0.13458 -0.04661 150 4XZ 0.12969 0.00814 0.09742 0.03073 0.06557 151 4YZ -0.00084 -0.20733 -0.09583 0.28689 0.07160 152 18 H 1S -0.25648 0.36575 0.00000 -0.19304 0.28848 153 2S -0.07853 0.17209 0.00000 -0.15997 0.06503 154 19 H 1S -0.09775 0.29946 0.29011 -0.32656 -0.31666 155 2S -0.15010 0.24689 0.35648 -0.17203 0.03164 156 20 H 1S -0.09775 0.29946 -0.29011 -0.32656 -0.31666 157 2S -0.15010 0.24689 -0.35648 -0.17203 0.03164 158 21 H 1S -0.29756 -0.24001 0.00000 -0.09634 -0.31179 159 2S -0.10422 -0.11062 0.00000 0.07419 -0.12888 160 22 O 1S 0.00325 0.01206 -0.00519 0.00267 0.00827 161 2S 0.42892 -0.07203 0.13066 0.19194 0.26734 162 2PX 0.01657 0.01653 0.10531 -0.03535 0.13359 163 2PY 0.11058 0.00401 0.03314 0.07304 -0.01985 164 2PZ -0.00236 0.12089 -0.01522 -0.03188 0.03193 165 3S -0.88440 -0.07294 -0.04275 -0.30334 -0.75858 166 3PX 0.03839 -0.20182 -0.16386 0.01687 -0.23367 167 3PY -0.29136 -0.13168 -0.03363 -0.09136 -0.12169 168 3PZ 0.00767 -0.35508 0.03530 0.22967 -0.22009 169 4XX 0.04636 0.13563 -0.03585 0.02915 -0.08342 170 4YY 0.12351 0.00346 0.02827 -0.02026 0.14446 171 4ZZ 0.00630 -0.12736 0.03631 0.09672 0.04350 172 4XY 0.04922 -0.25964 0.00235 0.08073 -0.03924 173 4XZ 0.20096 -0.08791 -0.13536 0.21165 -0.16360 174 4YZ 0.00307 -0.18398 0.03567 0.04197 -0.17819 175 23 O 1S 0.00325 0.01206 0.00519 0.00267 0.00827 176 2S 0.42892 -0.07203 -0.13066 0.19194 0.26734 177 2PX 0.01657 0.01653 -0.10531 -0.03535 0.13359 178 2PY -0.11059 -0.00401 0.03314 -0.07304 0.01985 179 2PZ -0.00236 0.12089 0.01522 -0.03188 0.03193 180 3S -0.88440 -0.07294 0.04275 -0.30334 -0.75858 181 3PX 0.03839 -0.20182 0.16386 0.01687 -0.23367 182 3PY 0.29136 0.13168 -0.03363 0.09136 0.12169 183 3PZ 0.00767 -0.35508 -0.03530 0.22967 -0.22009 184 4XX 0.04636 0.13563 0.03585 0.02915 -0.08342 185 4YY 0.12350 0.00346 -0.02827 -0.02026 0.14446 186 4ZZ 0.00630 -0.12736 -0.03631 0.09672 0.04350 187 4XY -0.04922 0.25964 0.00235 -0.08073 0.03924 188 4XZ 0.20096 -0.08791 0.13536 0.21165 -0.16360 189 4YZ -0.00306 0.18398 0.03567 -0.04197 0.17819 146 147 148 149 150 V V V V V Eigenvalues -- 2.09643 2.12497 2.12960 2.18738 2.21056 1 1 C 1S -0.01163 -0.02234 0.01530 -0.07295 -0.01409 2 2S 0.12111 -0.08672 0.04155 -0.52072 -0.24839 3 2PX -0.04701 -0.04376 -0.19383 0.00228 -0.02258 4 2PY -0.04911 0.00520 0.01232 0.02478 0.04430 5 2PZ 0.06311 0.03075 0.09192 -0.02209 -0.00479 6 3S -0.01340 0.66172 -1.28503 2.58943 0.79208 7 3PX -0.20977 0.17222 0.63023 -0.21175 -0.49070 8 3PY 0.17312 -0.42053 0.41233 -1.04928 -0.31147 9 3PZ -0.02961 -0.04953 0.16796 0.10185 -0.04505 10 4XX 0.04317 0.01962 0.15304 0.07811 -0.07408 11 4YY 0.02477 -0.02700 -0.15249 0.14562 0.05962 12 4ZZ -0.10829 0.00959 -0.00560 -0.18198 0.03484 13 4XY 0.09732 -0.04991 -0.32304 0.06437 0.22067 14 4XZ -0.05760 0.15535 -0.14175 -0.08637 -0.10329 15 4YZ 0.00494 -0.00832 -0.09108 -0.15414 0.21186 16 2 H 1S -0.04939 0.02904 0.13834 -0.15850 -0.06076 17 2S -0.04093 0.15640 -0.09884 0.25049 0.04728 18 3 C 1S -0.02426 0.00125 -0.02039 0.04375 0.00187 19 2S -0.36009 -0.03661 -0.77695 0.28431 -0.00497 20 2PX 0.03902 -0.06413 0.25127 -0.01800 0.01923 21 2PY 0.16753 0.05366 -0.05534 -0.15980 -0.01211 22 2PZ -0.02273 0.00310 -0.10948 -0.00283 0.01565 23 3S 0.41588 -0.30433 2.78112 -0.95977 0.02172 24 3PX -0.27685 0.21440 -1.49107 0.53894 0.01717 25 3PY -0.29221 -0.12876 -1.32590 0.16621 0.09049 26 3PZ 0.18240 -0.06720 0.53279 -0.29970 0.08241 27 4XX -0.19152 -0.20428 0.30218 -0.01327 -0.09411 28 4YY 0.26235 0.16325 -0.01138 -0.14259 -0.02444 29 4ZZ -0.15261 -0.00865 -0.21658 0.27117 0.14337 30 4XY -0.03902 -0.13512 -0.10454 -0.07944 -0.02430 31 4XZ -0.08924 0.18219 0.09682 0.38808 -0.13401 32 4YZ 0.00446 0.03683 0.03187 0.02128 0.09213 33 4 H 1S 0.05198 0.19103 0.14959 0.18130 0.01257 34 2S 0.11565 -0.11830 0.49475 -0.19674 0.01300 35 5 C 1S -0.02426 0.00125 0.02039 0.04375 0.00187 36 2S -0.36009 -0.03661 0.77695 0.28431 -0.00497 37 2PX 0.03902 -0.06413 -0.25127 -0.01800 0.01923 38 2PY -0.16753 -0.05366 -0.05534 0.15980 0.01211 39 2PZ -0.02273 0.00310 0.10948 -0.00283 0.01565 40 3S 0.41588 -0.30433 -2.78112 -0.95977 0.02172 41 3PX -0.27685 0.21441 1.49107 0.53894 0.01717 42 3PY 0.29221 0.12876 -1.32590 -0.16621 -0.09049 43 3PZ 0.18240 -0.06720 -0.53279 -0.29970 0.08241 44 4XX -0.19152 -0.20428 -0.30218 -0.01327 -0.09411 45 4YY 0.26235 0.16325 0.01138 -0.14259 -0.02444 46 4ZZ -0.15261 -0.00865 0.21658 0.27117 0.14337 47 4XY 0.03902 0.13512 -0.10454 0.07944 0.02430 48 4XZ -0.08924 0.18219 -0.09682 0.38808 -0.13401 49 4YZ -0.00446 -0.03683 0.03187 -0.02128 -0.09213 50 6 H 1S 0.05198 0.19103 -0.14959 0.18130 0.01257 51 2S 0.11565 -0.11830 -0.49475 -0.19674 0.01300 52 7 C 1S -0.01163 -0.02234 -0.01530 -0.07295 -0.01409 53 2S 0.12111 -0.08672 -0.04155 -0.52072 -0.24839 54 2PX -0.04701 -0.04376 0.19383 0.00228 -0.02258 55 2PY 0.04911 -0.00520 0.01232 -0.02478 -0.04430 56 2PZ 0.06311 0.03075 -0.09192 -0.02209 -0.00479 57 3S -0.01340 0.66172 1.28503 2.58943 0.79208 58 3PX -0.20977 0.17222 -0.63023 -0.21175 -0.49070 59 3PY -0.17312 0.42053 0.41233 1.04928 0.31147 60 3PZ -0.02961 -0.04953 -0.16796 0.10185 -0.04505 61 4XX 0.04317 0.01962 -0.15304 0.07811 -0.07408 62 4YY 0.02477 -0.02700 0.15249 0.14562 0.05962 63 4ZZ -0.10829 0.00959 0.00560 -0.18198 0.03484 64 4XY -0.09732 0.04991 -0.32304 -0.06437 -0.22067 65 4XZ -0.05760 0.15535 0.14175 -0.08637 -0.10329 66 4YZ -0.00494 0.00832 -0.09108 0.15414 -0.21186 67 8 H 1S -0.04939 0.02904 -0.13834 -0.15850 -0.06076 68 2S -0.04093 0.15640 0.09884 0.25049 0.04728 69 9 C 1S 0.00116 0.00677 0.02623 0.01495 -0.01234 70 2S 0.33307 -0.02973 0.18024 0.10141 0.20613 71 2PX -0.01480 -0.04521 0.06622 -0.02758 0.01222 72 2PY -0.09867 0.03068 0.04750 -0.01287 -0.09911 73 2PZ -0.08562 0.05349 -0.01190 0.07710 -0.03015 74 3S -0.17974 -0.22336 -0.62889 -0.81803 -0.15481 75 3PX 0.03633 -0.45973 -0.90223 0.22227 0.16963 76 3PY 0.17734 -0.02311 0.29193 0.00151 0.12069 77 3PZ 0.27171 0.05427 -0.00893 0.49512 0.19919 78 4XX 0.19048 0.17031 0.07433 0.24628 0.05081 79 4YY -0.10498 0.05892 -0.07880 0.09233 -0.18553 80 4ZZ -0.11836 -0.20269 0.03536 -0.33221 0.05267 81 4XY 0.01424 -0.41285 0.20370 0.15148 0.17794 82 4XZ -0.10305 -0.32681 -0.14614 0.07531 0.04821 83 4YZ 0.05238 -0.03411 0.08784 -0.07297 0.04642 84 10 H 1S -0.03832 0.34684 0.15910 -0.14331 -0.15470 85 2S -0.05856 0.11937 0.25288 -0.05139 -0.04211 86 11 H 1S -0.09552 -0.42711 -0.15646 0.10578 0.12266 87 2S -0.06651 0.01016 -0.21309 0.02361 -0.11510 88 12 C 1S 0.00116 0.00677 -0.02623 0.01495 -0.01234 89 2S 0.33307 -0.02973 -0.18024 0.10141 0.20613 90 2PX -0.01480 -0.04521 -0.06622 -0.02758 0.01222 91 2PY 0.09867 -0.03068 0.04750 0.01287 0.09911 92 2PZ -0.08562 0.05349 0.01190 0.07710 -0.03015 93 3S -0.17974 -0.22336 0.62889 -0.81803 -0.15481 94 3PX 0.03633 -0.45973 0.90223 0.22227 0.16963 95 3PY -0.17734 0.02311 0.29193 -0.00151 -0.12070 96 3PZ 0.27171 0.05427 0.00893 0.49512 0.19919 97 4XX 0.19048 0.17031 -0.07433 0.24628 0.05081 98 4YY -0.10498 0.05892 0.07880 0.09233 -0.18553 99 4ZZ -0.11836 -0.20269 -0.03536 -0.33221 0.05267 100 4XY -0.01424 0.41285 0.20370 -0.15148 -0.17794 101 4XZ -0.10305 -0.32681 0.14614 0.07531 0.04821 102 4YZ -0.05238 0.03411 0.08784 0.07297 -0.04642 103 13 H 1S -0.03832 0.34684 -0.15910 -0.14331 -0.15470 104 2S -0.05856 0.11937 -0.25288 -0.05139 -0.04211 105 14 H 1S -0.09552 -0.42711 0.15646 0.10578 0.12266 106 2S -0.06651 0.01016 0.21309 0.02361 -0.11510 107 15 C 1S -0.00155 0.01176 0.00000 -0.02410 -0.02407 108 2S 0.04874 0.07043 0.00000 -0.34382 -0.52263 109 2PX 0.04219 0.02018 0.00000 -0.09142 -0.11045 110 2PY 0.00000 0.00000 -0.01104 0.00000 0.00000 111 2PZ 0.02609 0.03559 0.00000 -0.03618 0.02505 112 3S 0.22336 -0.55805 0.00000 0.95381 0.92464 113 3PX 0.43269 -0.18607 0.00000 0.64896 1.19406 114 3PY 0.00000 0.00000 -0.05227 0.00000 0.00000 115 3PZ 0.79226 -0.17663 0.00000 0.20948 -0.06348 116 4XX -0.19911 -0.07531 0.00000 -0.13905 -0.18735 117 4YY -0.08075 0.17569 0.00000 0.10830 0.26427 118 4ZZ 0.31143 -0.15948 0.00000 0.06304 -0.09299 119 4XY 0.00000 0.00000 0.00248 0.00000 0.00000 120 4XZ 0.38397 -0.30593 0.00000 0.01753 -0.58578 121 4YZ 0.00000 0.00000 0.02511 0.00000 0.00000 122 16 C 1S 0.00234 0.02372 0.00104 0.02472 0.01672 123 2S -0.15859 0.01052 0.43929 0.36095 0.44249 124 2PX 0.01290 -0.04502 0.15805 -0.00329 -0.17525 125 2PY 0.06961 -0.02996 -0.03387 -0.07525 -0.07347 126 2PZ -0.07006 -0.04310 0.00698 -0.01158 0.06030 127 3S 0.08997 -0.40236 -0.42201 -1.39640 -0.77177 128 3PX -0.26404 -0.01454 -0.11689 -0.13433 0.00634 129 3PY -0.16771 0.01136 0.39349 -0.01747 0.15970 130 3PZ 0.13207 -0.21220 1.14503 -0.55309 -0.58086 131 4XX 0.03366 0.01323 -0.08097 -0.14409 -0.15624 132 4YY 0.03884 0.06863 0.08485 0.02407 -0.02859 133 4ZZ -0.03186 -0.01936 -0.08028 0.06930 0.16165 134 4XY 0.05170 0.00882 -0.00857 0.03526 0.04886 135 4XZ -0.09049 -0.01982 -0.00730 -0.30075 0.05261 136 4YZ -0.14876 -0.05345 -0.04253 0.00188 -0.12806 137 17 C 1S 0.00234 0.02372 -0.00104 0.02472 0.01672 138 2S -0.15859 0.01052 -0.43929 0.36095 0.44249 139 2PX 0.01290 -0.04502 -0.15805 -0.00329 -0.17525 140 2PY -0.06961 0.02996 -0.03387 0.07525 0.07347 141 2PZ -0.07006 -0.04310 -0.00698 -0.01158 0.06030 142 3S 0.08997 -0.40236 0.42201 -1.39640 -0.77177 143 3PX -0.26404 -0.01454 0.11689 -0.13433 0.00634 144 3PY 0.16771 -0.01136 0.39349 0.01747 -0.15970 145 3PZ 0.13207 -0.21221 -1.14503 -0.55309 -0.58086 146 4XX 0.03366 0.01323 0.08097 -0.14409 -0.15624 147 4YY 0.03884 0.06863 -0.08485 0.02407 -0.02859 148 4ZZ -0.03186 -0.01936 0.08028 0.06930 0.16165 149 4XY -0.05170 -0.00882 -0.00857 -0.03526 -0.04886 150 4XZ -0.09049 -0.01982 0.00730 -0.30075 0.05261 151 4YZ 0.14876 0.05345 -0.04253 -0.00188 0.12807 152 18 H 1S 0.15426 0.17164 0.00000 0.08584 0.40647 153 2S 0.21050 -0.08477 0.00000 0.18363 0.26162 154 19 H 1S -0.04499 -0.01095 0.26241 -0.03817 -0.19999 155 2S 0.06593 -0.01687 0.39277 -0.00770 -0.12394 156 20 H 1S -0.04499 -0.01095 -0.26241 -0.03817 -0.19999 157 2S 0.06593 -0.01687 -0.39277 -0.00770 -0.12394 158 21 H 1S -0.57281 0.29734 0.00000 -0.22459 -0.05323 159 2S -0.16862 0.00292 0.00000 -0.18230 -0.09878 160 22 O 1S -0.00289 -0.00302 0.00138 0.00030 0.01417 161 2S 0.23497 -0.25784 -0.05504 -0.08028 0.03272 162 2PX 0.02030 0.02458 -0.05612 -0.04454 0.15890 163 2PY 0.07764 -0.06795 0.01443 -0.02224 -0.09601 164 2PZ 0.10136 -0.05850 -0.05076 0.03992 -0.09219 165 3S -0.46426 0.62481 0.23866 0.14351 -0.35998 166 3PX -0.19352 0.07401 0.20859 0.26730 -0.14325 167 3PY -0.15157 0.16567 -0.05975 -0.05014 -0.08400 168 3PZ -0.25246 0.13748 0.16654 -0.24323 0.00417 169 4XX 0.23592 0.07029 0.17434 -0.08436 0.09916 170 4YY 0.10458 -0.10339 -0.03845 0.05749 0.02214 171 4ZZ -0.29115 -0.06412 -0.14032 -0.00717 -0.05797 172 4XY -0.17203 -0.02147 0.03904 0.04814 -0.17411 173 4XZ 0.07373 0.05890 0.17896 -0.11034 0.15183 174 4YZ -0.19074 0.12337 0.13070 -0.06130 0.06964 175 23 O 1S -0.00289 -0.00302 -0.00138 0.00030 0.01417 176 2S 0.23497 -0.25784 0.05504 -0.08028 0.03272 177 2PX 0.02030 0.02458 0.05612 -0.04454 0.15890 178 2PY -0.07764 0.06795 0.01443 0.02224 0.09601 179 2PZ 0.10136 -0.05850 0.05076 0.03992 -0.09219 180 3S -0.46426 0.62481 -0.23866 0.14351 -0.35998 181 3PX -0.19352 0.07401 -0.20859 0.26730 -0.14325 182 3PY 0.15157 -0.16567 -0.05975 0.05014 0.08400 183 3PZ -0.25246 0.13748 -0.16654 -0.24323 0.00417 184 4XX 0.23592 0.07029 -0.17434 -0.08436 0.09916 185 4YY 0.10458 -0.10339 0.03845 0.05749 0.02214 186 4ZZ -0.29115 -0.06412 0.14032 -0.00717 -0.05797 187 4XY 0.17203 0.02147 0.03904 -0.04814 0.17411 188 4XZ 0.07373 0.05890 -0.17896 -0.11034 0.15183 189 4YZ 0.19074 -0.12337 0.13070 0.06130 -0.06964 151 152 153 154 155 V V V V V Eigenvalues -- 2.21616 2.24408 2.26305 2.31062 2.36655 1 1 C 1S 0.01472 -0.00899 -0.03335 -0.03879 0.02084 2 2S 0.12864 -0.52120 0.13590 0.19658 0.06462 3 2PX 0.03061 0.17045 0.01124 -0.00579 0.03815 4 2PY 0.01709 0.12324 -0.07665 -0.14120 0.03809 5 2PZ -0.05575 0.09282 0.00209 0.03333 -0.02054 6 3S -0.68808 0.87163 0.57100 1.01252 -0.52227 7 3PX 0.52215 0.48057 -0.04296 -0.01247 -0.25465 8 3PY 0.24254 -0.85796 -0.06913 0.05985 0.29521 9 3PZ 0.06209 -0.33440 -0.00686 0.16646 0.02219 10 4XX -0.12427 0.03979 -0.12730 0.00689 -0.08789 11 4YY 0.16099 -0.15954 0.12372 0.00865 0.23381 12 4ZZ -0.02692 0.20193 -0.06986 -0.11587 -0.14859 13 4XY -0.16730 -0.12575 0.10655 -0.00359 0.28103 14 4XZ 0.11595 0.17699 -0.05867 0.09422 -0.20683 15 4YZ -0.04040 0.04606 -0.10855 -0.26195 -0.02822 16 2 H 1S -0.08306 0.19403 -0.13964 -0.12516 -0.15787 17 2S 0.01332 0.15855 0.02846 -0.07495 -0.03476 18 3 C 1S 0.01158 0.01226 0.00041 0.00475 0.00119 19 2S -0.11623 0.12766 0.08858 0.25401 0.38144 20 2PX 0.01482 0.00423 -0.04025 -0.09715 -0.10378 21 2PY 0.16922 0.05411 -0.02410 -0.03262 -0.13840 22 2PZ 0.00665 0.02747 0.03799 0.01671 0.06295 23 3S 0.05743 -1.60028 -0.12572 -0.61205 0.12455 24 3PX -0.18290 0.79408 0.17335 0.36238 0.08519 25 3PY -0.23132 0.49054 -0.10973 0.06536 0.32431 26 3PZ -0.10496 -0.59609 -0.03870 -0.40378 0.02697 27 4XX 0.24331 0.08700 -0.12695 0.03288 0.13661 28 4YY -0.13572 -0.06516 0.05262 0.05553 -0.32646 29 4ZZ -0.07344 -0.06324 0.09153 -0.10743 0.18292 30 4XY 0.15557 0.04516 0.02383 0.14301 0.05216 31 4XZ 0.16657 0.05228 0.12020 0.26952 -0.14478 32 4YZ -0.10716 0.01493 -0.13120 0.19517 0.01149 33 4 H 1S -0.05531 -0.09001 0.03329 0.02882 -0.09909 34 2S 0.11860 -0.27719 -0.01708 -0.12379 -0.07099 35 5 C 1S -0.01158 -0.01226 -0.00041 -0.00475 0.00119 36 2S 0.11623 -0.12766 -0.08858 -0.25401 0.38144 37 2PX -0.01482 -0.00423 0.04025 0.09715 -0.10378 38 2PY 0.16922 0.05411 -0.02410 -0.03262 0.13840 39 2PZ -0.00665 -0.02747 -0.03799 -0.01671 0.06295 40 3S -0.05743 1.60028 0.12572 0.61205 0.12455 41 3PX 0.18290 -0.79408 -0.17335 -0.36238 0.08519 42 3PY -0.23132 0.49054 -0.10973 0.06536 -0.32431 43 3PZ 0.10496 0.59609 0.03870 0.40378 0.02697 44 4XX -0.24331 -0.08700 0.12695 -0.03288 0.13661 45 4YY 0.13572 0.06516 -0.05262 -0.05553 -0.32646 46 4ZZ 0.07344 0.06324 -0.09153 0.10743 0.18292 47 4XY 0.15557 0.04516 0.02383 0.14301 -0.05216 48 4XZ -0.16657 -0.05228 -0.12020 -0.26952 -0.14478 49 4YZ -0.10716 0.01493 -0.13120 0.19517 -0.01149 50 6 H 1S 0.05531 0.09001 -0.03329 -0.02882 -0.09909 51 2S -0.11860 0.27719 0.01708 0.12379 -0.07099 52 7 C 1S -0.01472 0.00899 0.03335 0.03879 0.02084 53 2S -0.12864 0.52120 -0.13590 -0.19658 0.06462 54 2PX -0.03061 -0.17045 -0.01124 0.00579 0.03815 55 2PY 0.01709 0.12324 -0.07665 -0.14120 -0.03809 56 2PZ 0.05575 -0.09282 -0.00209 -0.03333 -0.02054 57 3S 0.68808 -0.87163 -0.57100 -1.01252 -0.52226 58 3PX -0.52215 -0.48057 0.04296 0.01247 -0.25465 59 3PY 0.24254 -0.85796 -0.06913 0.05985 -0.29521 60 3PZ -0.06209 0.33440 0.00686 -0.16646 0.02219 61 4XX 0.12427 -0.03979 0.12730 -0.00689 -0.08789 62 4YY -0.16099 0.15954 -0.12372 -0.00865 0.23381 63 4ZZ 0.02692 -0.20193 0.06986 0.11587 -0.14859 64 4XY -0.16730 -0.12575 0.10655 -0.00359 -0.28103 65 4XZ -0.11595 -0.17699 0.05867 -0.09422 -0.20683 66 4YZ -0.04040 0.04606 -0.10855 -0.26195 0.02822 67 8 H 1S 0.08306 -0.19403 0.13964 0.12516 -0.15787 68 2S -0.01332 -0.15855 -0.02846 0.07495 -0.03476 69 9 C 1S -0.02340 0.04027 0.01113 0.02454 -0.01571 70 2S -0.37338 0.20254 -0.09297 0.03051 -0.10324 71 2PX 0.03355 -0.07590 0.03881 -0.06746 0.00215 72 2PY 0.00992 0.01903 0.04854 0.08506 0.04960 73 2PZ 0.03197 0.06644 0.04015 0.02175 -0.01540 74 3S 1.26306 -1.42607 -0.10426 -0.62424 0.26079 75 3PX -0.36952 0.78299 -0.12106 0.26532 -0.01754 76 3PY -0.36109 0.66322 0.06018 0.16048 -0.08782 77 3PZ -0.28694 0.10297 0.30479 0.55549 -0.24811 78 4XX 0.00034 -0.04666 0.33314 0.45302 -0.05982 79 4YY 0.00267 -0.08347 -0.06500 -0.15790 -0.02194 80 4ZZ 0.04652 0.16714 -0.19841 -0.23505 0.05424 81 4XY -0.24603 -0.26113 0.22047 -0.27030 -0.07779 82 4XZ 0.25524 0.18048 0.04101 -0.01174 -0.38784 83 4YZ -0.04698 0.06407 -0.06518 -0.07116 -0.05157 84 10 H 1S -0.05244 -0.05382 -0.16610 -0.06335 0.19306 85 2S 0.07377 -0.21029 0.04031 -0.17401 -0.01320 86 11 H 1S -0.12594 0.19519 -0.05546 -0.17148 -0.17082 87 2S -0.09170 0.28498 -0.10319 0.07709 0.11973 88 12 C 1S 0.02340 -0.04027 -0.01113 -0.02454 -0.01571 89 2S 0.37337 -0.20254 0.09297 -0.03051 -0.10324 90 2PX -0.03355 0.07590 -0.03881 0.06746 0.00215 91 2PY 0.00992 0.01903 0.04854 0.08506 -0.04960 92 2PZ -0.03197 -0.06644 -0.04015 -0.02175 -0.01540 93 3S -1.26306 1.42607 0.10426 0.62424 0.26079 94 3PX 0.36952 -0.78299 0.12106 -0.26532 -0.01754 95 3PY -0.36109 0.66322 0.06018 0.16048 0.08782 96 3PZ 0.28694 -0.10297 -0.30479 -0.55549 -0.24810 97 4XX -0.00034 0.04666 -0.33314 -0.45302 -0.05982 98 4YY -0.00267 0.08347 0.06500 0.15790 -0.02194 99 4ZZ -0.04652 -0.16714 0.19841 0.23505 0.05424 100 4XY -0.24603 -0.26113 0.22047 -0.27030 0.07779 101 4XZ -0.25524 -0.18048 -0.04101 0.01174 -0.38784 102 4YZ -0.04698 0.06407 -0.06518 -0.07116 0.05157 103 13 H 1S 0.05244 0.05382 0.16610 0.06335 0.19307 104 2S -0.07377 0.21029 -0.04031 0.17401 -0.01320 105 14 H 1S 0.12594 -0.19519 0.05546 0.17148 -0.17082 106 2S 0.09170 -0.28498 0.10319 -0.07709 0.11973 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.01271 108 2S 0.00000 0.00000 0.00000 0.00000 0.00486 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.05167 110 2PY 0.09661 -0.04084 -0.00499 -0.06806 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.05185 112 3S 0.00000 0.00000 0.00000 0.00000 -0.45919 113 3PX 0.00000 0.00000 0.00000 0.00000 -0.25093 114 3PY -0.13197 0.07955 0.06315 0.03910 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.25771 116 4XX 0.00000 0.00000 0.00000 0.00000 0.37069 117 4YY 0.00000 0.00000 0.00000 0.00000 0.03579 118 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.40618 119 4XY -0.01268 0.22692 0.41413 -0.20229 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.23128 121 4YZ 0.25865 0.06852 0.37461 -0.27746 0.00000 122 16 C 1S -0.01991 -0.02448 0.00752 -0.00423 0.00151 123 2S 0.37060 -0.67932 0.09894 0.05184 -0.07591 124 2PX -0.05021 -0.02299 0.05408 0.07639 0.09729 125 2PY -0.04357 -0.11350 0.00195 -0.04510 0.01533 126 2PZ 0.13762 -0.22851 0.00309 -0.02473 -0.00092 127 3S 0.29834 1.47858 -0.49473 -0.13086 -0.12040 128 3PX 0.08866 -0.37066 -0.18894 -0.04887 0.37970 129 3PY 0.24841 -0.50881 0.09450 -0.42895 -0.09126 130 3PZ -0.12722 1.95776 0.05146 -0.08324 -0.14834 131 4XX -0.29742 0.30703 0.00898 -0.03232 0.03501 132 4YY 0.16141 0.02924 0.02816 0.08799 0.08239 133 4ZZ 0.06809 -0.27724 -0.05706 -0.10661 -0.12592 134 4XY 0.11864 0.06240 -0.07007 0.02156 0.11445 135 4XZ 0.17946 -0.06812 -0.26921 -0.15098 0.11592 136 4YZ 0.19954 0.18019 0.18668 -0.19282 -0.01023 137 17 C 1S 0.01991 0.02448 -0.00752 0.00423 0.00151 138 2S -0.37060 0.67932 -0.09894 -0.05184 -0.07591 139 2PX 0.05021 0.02299 -0.05408 -0.07639 0.09729 140 2PY -0.04357 -0.11350 0.00195 -0.04510 -0.01533 141 2PZ -0.13762 0.22851 -0.00309 0.02473 -0.00092 142 3S -0.29834 -1.47859 0.49473 0.13086 -0.12040 143 3PX -0.08866 0.37066 0.18894 0.04887 0.37970 144 3PY 0.24841 -0.50881 0.09450 -0.42895 0.09126 145 3PZ 0.12722 -1.95776 -0.05146 0.08324 -0.14834 146 4XX 0.29742 -0.30703 -0.00898 0.03232 0.03501 147 4YY -0.16141 -0.02924 -0.02816 -0.08799 0.08239 148 4ZZ -0.06809 0.27724 0.05706 0.10661 -0.12592 149 4XY 0.11864 0.06240 -0.07007 0.02156 -0.11445 150 4XZ -0.17946 0.06812 0.26921 0.15098 0.11592 151 4YZ 0.19954 0.18019 0.18668 -0.19282 0.01023 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.21497 153 2S 0.00000 0.00000 0.00000 0.00000 0.08342 154 19 H 1S -0.05770 0.49287 0.13439 0.01135 0.03314 155 2S -0.11289 0.50077 0.02086 0.10296 -0.06442 156 20 H 1S 0.05770 -0.49287 -0.13439 -0.01135 0.03314 157 2S 0.11289 -0.50077 -0.02086 -0.10296 -0.06442 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.23565 159 2S 0.00000 0.00000 0.00000 0.00000 -0.19062 160 22 O 1S 0.01502 -0.02909 -0.01430 -0.00077 -0.02443 161 2S -0.32286 -0.00128 0.11286 0.19777 -0.23399 162 2PX -0.12456 0.06128 0.03228 0.06654 0.01432 163 2PY -0.13300 0.06111 0.07057 0.01412 -0.00665 164 2PZ 0.02833 -0.08112 -0.07416 0.01325 0.04097 165 3S 0.32580 0.86633 -0.00901 -0.36929 0.95920 166 3PX 0.23044 0.31630 0.09036 -0.26486 0.12175 167 3PY 0.15516 0.07778 -0.10978 0.00503 0.28041 168 3PZ -0.05411 0.21684 0.19118 -0.02619 -0.16462 169 4XX 0.03129 -0.06564 -0.05862 0.04297 0.06758 170 4YY -0.03522 -0.00578 -0.10598 0.11538 0.02428 171 4ZZ -0.04278 -0.03165 0.13730 -0.13391 -0.23203 172 4XY 0.09939 0.08994 0.14917 -0.04335 -0.08091 173 4XZ -0.15963 0.24992 0.05575 0.08968 -0.05912 174 4YZ 0.10592 0.03465 0.30607 -0.16624 -0.12369 175 23 O 1S -0.01502 0.02909 0.01430 0.00077 -0.02443 176 2S 0.32286 0.00128 -0.11286 -0.19777 -0.23399 177 2PX 0.12456 -0.06128 -0.03228 -0.06654 0.01432 178 2PY -0.13300 0.06111 0.07057 0.01412 0.00665 179 2PZ -0.02832 0.08112 0.07416 -0.01325 0.04097 180 3S -0.32580 -0.86634 0.00901 0.36929 0.95920 181 3PX -0.23044 -0.31630 -0.09036 0.26486 0.12175 182 3PY 0.15516 0.07778 -0.10978 0.00503 -0.28041 183 3PZ 0.05411 -0.21684 -0.19118 0.02619 -0.16462 184 4XX -0.03129 0.06564 0.05862 -0.04297 0.06758 185 4YY 0.03522 0.00578 0.10598 -0.11538 0.02428 186 4ZZ 0.04278 0.03165 -0.13730 0.13391 -0.23203 187 4XY 0.09939 0.08994 0.14917 -0.04335 0.08091 188 4XZ 0.15963 -0.24992 -0.05575 -0.08968 -0.05912 189 4YZ 0.10592 0.03465 0.30607 -0.16624 0.12369 156 157 158 159 160 V V V V V Eigenvalues -- 2.37321 2.39123 2.41233 2.44115 2.46303 1 1 C 1S 0.06136 -0.01163 0.04610 -0.03530 0.01364 2 2S 1.11241 -0.05957 0.42523 -0.74699 0.16417 3 2PX -0.08422 0.09686 -0.12028 -0.14042 0.04784 4 2PY -0.19275 -0.03688 -0.01791 0.14689 -0.04254 5 2PZ -0.05568 -0.02749 -0.12918 0.02910 0.01905 6 3S -3.28758 0.27137 -1.89245 2.39838 -0.69199 7 3PX -0.13286 0.00291 -0.07526 -0.25224 0.53253 8 3PY 1.90150 -0.24375 0.82840 -1.30935 0.65743 9 3PZ -0.24146 -0.27902 -0.43604 0.30148 -0.15595 10 4XX 0.04968 0.04112 0.06676 0.07970 -0.39641 11 4YY 0.04193 -0.23753 0.05858 -0.05066 0.44393 12 4ZZ -0.25765 0.22547 -0.15769 0.09114 -0.05350 13 4XY 0.13920 0.05844 0.06625 0.13955 -0.23486 14 4XZ 0.02992 -0.24992 0.02751 0.04805 -0.07360 15 4YZ 0.09774 0.31335 0.02429 -0.08229 0.15802 16 2 H 1S -0.10270 0.16997 -0.02258 0.07204 -0.29992 17 2S -0.35142 0.01353 -0.11433 0.25864 -0.12918 18 3 C 1S -0.01379 0.01635 -0.01770 -0.03191 -0.00656 19 2S 0.12762 -0.01032 -0.03794 -0.00419 -0.13631 20 2PX -0.09581 0.10466 -0.06981 0.02880 -0.00277 21 2PY -0.03985 -0.06686 -0.03108 -0.17993 0.13433 22 2PZ 0.08703 -0.00566 -0.04951 -0.00740 0.02238 23 3S 1.69989 -0.22451 1.26656 -0.09747 -0.10130 24 3PX -0.73323 0.22429 -0.60528 0.39071 -0.13936 25 3PY -0.50996 0.03767 -0.43980 0.06545 -0.42094 26 3PZ 0.37116 -0.04593 0.02195 -0.12436 0.07649 27 4XX 0.09678 -0.19921 0.10044 -0.00141 -0.26757 28 4YY 0.05518 0.00004 0.04816 0.22280 0.21134 29 4ZZ -0.17344 0.22365 -0.16070 -0.26750 -0.00190 30 4XY -0.15776 0.17956 0.28253 -0.21083 -0.08348 31 4XZ 0.10855 -0.01945 -0.02809 -0.17129 0.06163 32 4YZ -0.22357 -0.01038 0.60953 -0.07326 0.07276 33 4 H 1S 0.06504 -0.06026 -0.00462 -0.06813 0.18412 34 2S 0.19352 -0.05746 0.15005 -0.13493 0.07805 35 5 C 1S 0.01379 0.01635 0.01770 0.03191 -0.00656 36 2S -0.12762 -0.01032 0.03794 0.00419 -0.13631 37 2PX 0.09581 0.10466 0.06981 -0.02880 -0.00277 38 2PY -0.03985 0.06686 -0.03108 -0.17993 -0.13433 39 2PZ -0.08703 -0.00566 0.04951 0.00740 0.02238 40 3S -1.69989 -0.22451 -1.26656 0.09747 -0.10130 41 3PX 0.73323 0.22429 0.60528 -0.39071 -0.13936 42 3PY -0.50996 -0.03767 -0.43980 0.06545 0.42094 43 3PZ -0.37116 -0.04593 -0.02195 0.12436 0.07649 44 4XX -0.09678 -0.19921 -0.10044 0.00141 -0.26757 45 4YY -0.05518 0.00004 -0.04816 -0.22281 0.21134 46 4ZZ 0.17344 0.22365 0.16070 0.26750 -0.00190 47 4XY -0.15776 -0.17956 0.28253 -0.21083 0.08348 48 4XZ -0.10855 -0.01945 0.02809 0.17129 0.06163 49 4YZ -0.22357 0.01038 0.60953 -0.07326 -0.07276 50 6 H 1S -0.06504 -0.06026 0.00462 0.06813 0.18412 51 2S -0.19352 -0.05746 -0.15005 0.13493 0.07805 52 7 C 1S -0.06136 -0.01163 -0.04610 0.03530 0.01364 53 2S -1.11241 -0.05957 -0.42523 0.74699 0.16417 54 2PX 0.08422 0.09686 0.12028 0.14042 0.04784 55 2PY -0.19275 0.03688 -0.01791 0.14689 0.04254 56 2PZ 0.05568 -0.02749 0.12918 -0.02910 0.01905 57 3S 3.28758 0.27137 1.89245 -2.39838 -0.69199 58 3PX 0.13286 0.00291 0.07526 0.25224 0.53253 59 3PY 1.90150 0.24375 0.82840 -1.30935 -0.65743 60 3PZ 0.24146 -0.27902 0.43604 -0.30148 -0.15595 61 4XX -0.04968 0.04112 -0.06676 -0.07970 -0.39641 62 4YY -0.04193 -0.23753 -0.05858 0.05066 0.44393 63 4ZZ 0.25765 0.22547 0.15769 -0.09114 -0.05350 64 4XY 0.13921 -0.05844 0.06625 0.13955 0.23486 65 4XZ -0.02992 -0.24992 -0.02751 -0.04805 -0.07360 66 4YZ 0.09774 -0.31335 0.02429 -0.08229 -0.15802 67 8 H 1S 0.10270 0.16997 0.02258 -0.07204 -0.29992 68 2S 0.35142 0.01353 0.11433 -0.25864 -0.12919 69 9 C 1S -0.09675 0.00243 -0.06697 0.03316 -0.00983 70 2S -0.74076 0.08108 -0.57560 -0.16255 0.22543 71 2PX 0.03382 -0.01571 0.01428 0.03259 0.00389 72 2PY -0.04809 -0.04901 -0.06880 0.09160 -0.01616 73 2PZ -0.10259 0.01130 -0.03379 0.15897 -0.09459 74 3S 4.31794 -0.05347 2.88684 -1.20717 0.10946 75 3PX -0.29091 0.05378 -0.28165 -0.75748 -0.05370 76 3PY -1.32858 0.07922 -0.63548 0.24620 0.00705 77 3PZ -1.13134 0.01796 -0.96932 0.30033 -0.10973 78 4XX -0.20212 0.06156 -0.27741 0.33348 -0.04577 79 4YY 0.17901 -0.07870 0.15334 -0.24501 -0.10110 80 4ZZ 0.04452 0.01633 0.14564 0.02829 0.05354 81 4XY -0.02141 -0.05016 -0.08301 -0.19260 -0.04380 82 4XZ -0.01456 -0.29159 -0.17786 -0.26545 0.04015 83 4YZ 0.35852 0.06351 -0.08369 0.12501 -0.01594 84 10 H 1S -0.16309 0.08810 0.07949 0.22658 0.01483 85 2S 0.11910 -0.02964 0.05626 0.19315 0.01578 86 11 H 1S -0.27686 -0.14141 -0.20012 -0.33787 -0.02375 87 2S -0.09615 0.10227 -0.08018 -0.12517 0.07873 88 12 C 1S 0.09675 0.00243 0.06697 -0.03316 -0.00983 89 2S 0.74076 0.08108 0.57560 0.16255 0.22543 90 2PX -0.03382 -0.01571 -0.01428 -0.03259 0.00389 91 2PY -0.04809 0.04901 -0.06880 0.09160 0.01616 92 2PZ 0.10259 0.01130 0.03379 -0.15897 -0.09459 93 3S -4.31794 -0.05347 -2.88684 1.20717 0.10946 94 3PX 0.29091 0.05378 0.28165 0.75748 -0.05370 95 3PY -1.32858 -0.07922 -0.63548 0.24620 -0.00705 96 3PZ 1.13134 0.01796 0.96932 -0.30033 -0.10973 97 4XX 0.20212 0.06156 0.27741 -0.33348 -0.04577 98 4YY -0.17901 -0.07870 -0.15334 0.24501 -0.10110 99 4ZZ -0.04452 0.01633 -0.14564 -0.02829 0.05354 100 4XY -0.02141 0.05016 -0.08301 -0.19260 0.04380 101 4XZ 0.01456 -0.29159 0.17786 0.26545 0.04015 102 4YZ 0.35852 -0.06351 -0.08369 0.12501 0.01594 103 13 H 1S 0.16309 0.08810 -0.07949 -0.22658 0.01483 104 2S -0.11910 -0.02964 -0.05626 -0.19315 0.01578 105 14 H 1S 0.27686 -0.14140 0.20012 0.33787 -0.02375 106 2S 0.09615 0.10227 0.08018 0.12517 0.07873 107 15 C 1S 0.00000 0.00654 0.00000 0.00000 0.00046 108 2S 0.00000 0.07476 0.00000 0.00000 0.14835 109 2PX 0.00000 -0.01361 0.00000 0.00000 0.07122 110 2PY -0.03284 0.00000 0.02054 0.07974 0.00000 111 2PZ 0.00000 0.01034 0.00000 0.00000 -0.05402 112 3S 0.00000 -0.21510 0.00000 0.00000 0.11078 113 3PX 0.00000 -0.19842 0.00000 0.00000 -0.18898 114 3PY -0.01361 0.00000 -0.02674 0.03903 0.00000 115 3PZ 0.00000 0.02313 0.00000 0.00000 -0.03506 116 4XX 0.00000 -0.27990 0.00000 0.00000 0.28324 117 4YY 0.00000 -0.11845 0.00000 0.00000 0.04924 118 4ZZ 0.00000 0.38591 0.00000 0.00000 -0.34744 119 4XY -0.13452 0.00000 0.11474 0.15313 0.00000 120 4XZ 0.00000 0.09974 0.00000 0.00000 0.09134 121 4YZ -0.12300 0.00000 0.20558 0.13653 0.00000 122 16 C 1S 0.03709 0.00994 0.04165 0.03168 -0.03556 123 2S 0.52582 -0.30813 0.38733 0.53414 -0.02136 124 2PX 0.22402 -0.08369 0.14476 -0.17581 0.02299 125 2PY -0.00603 0.10923 0.04964 -0.01918 0.10508 126 2PZ 0.12730 -0.02435 0.04823 0.09114 0.06708 127 3S -0.98258 0.11398 -1.24859 -2.24923 0.77258 128 3PX 0.44366 -0.12762 -0.02083 -0.20536 0.08210 129 3PY 0.41330 -0.07888 0.51339 0.66092 -0.02789 130 3PZ -0.71024 0.29082 -0.39942 -1.34363 0.67848 131 4XX 0.07572 -0.10307 0.06331 0.13087 -0.13286 132 4YY -0.04113 0.18649 -0.10742 0.03728 -0.09534 133 4ZZ -0.14602 0.07706 0.00611 -0.26885 0.19821 134 4XY 0.13030 -0.00458 -0.13144 0.02444 0.07956 135 4XZ -0.06340 -0.16074 0.00900 0.06489 0.01173 136 4YZ 0.25619 0.19554 0.07050 -0.02293 0.20404 137 17 C 1S -0.03709 0.00994 -0.04165 -0.03168 -0.03556 138 2S -0.52582 -0.30813 -0.38733 -0.53414 -0.02136 139 2PX -0.22402 -0.08369 -0.14476 0.17581 0.02299 140 2PY -0.00603 -0.10923 0.04964 -0.01918 -0.10508 141 2PZ -0.12730 -0.02435 -0.04823 -0.09114 0.06708 142 3S 0.98258 0.11398 1.24859 2.24923 0.77259 143 3PX -0.44366 -0.12762 0.02083 0.20536 0.08211 144 3PY 0.41330 0.07888 0.51339 0.66092 0.02789 145 3PZ 0.71024 0.29082 0.39942 1.34363 0.67848 146 4XX -0.07572 -0.10307 -0.06331 -0.13087 -0.13286 147 4YY 0.04113 0.18649 0.10742 -0.03728 -0.09534 148 4ZZ 0.14602 0.07706 -0.00611 0.26885 0.19821 149 4XY 0.13030 0.00458 -0.13144 0.02444 -0.07956 150 4XZ 0.06340 -0.16074 -0.00900 -0.06489 0.01173 151 4YZ 0.25619 -0.19554 0.07050 -0.02293 -0.20404 152 18 H 1S 0.00000 0.07524 0.00000 0.00000 -0.22300 153 2S 0.00000 -0.09994 0.00000 0.00000 -0.03579 154 19 H 1S 0.14081 0.07954 0.07413 0.03200 0.02283 155 2S -0.33185 0.09858 -0.19488 -0.38934 0.21980 156 20 H 1S -0.14081 0.07954 -0.07413 -0.03200 0.02283 157 2S 0.33185 0.09858 0.19488 0.38934 0.21980 158 21 H 1S 0.00000 -0.18884 0.00000 0.00000 0.21114 159 2S 0.00000 0.10626 0.00000 0.00000 -0.12065 160 22 O 1S 0.01146 -0.00330 0.00823 0.00932 0.01137 161 2S 0.29411 0.11151 0.12824 -0.10983 0.20645 162 2PX 0.07251 0.00227 0.03408 -0.03313 0.03902 163 2PY 0.02422 0.02609 0.02427 -0.04418 0.02964 164 2PZ -0.04168 0.02467 -0.04967 0.02584 0.01898 165 3S -0.94366 -0.19836 -0.46146 -0.23949 -0.61437 166 3PX -0.40957 -0.15912 -0.15052 -0.13569 -0.23876 167 3PY -0.15716 -0.00154 -0.15761 0.06963 -0.15316 168 3PZ 0.09361 0.00785 0.09674 -0.12124 -0.12619 169 4XX -0.03450 -0.29019 -0.11450 -0.20119 -0.19983 170 4YY 0.10873 0.06342 -0.04497 0.06518 0.06605 171 4ZZ 0.03486 0.21878 0.23559 0.19105 0.23359 172 4XY -0.10506 0.12669 -0.02132 0.07818 -0.11942 173 4XZ 0.04447 -0.14265 -0.03511 -0.32822 -0.06190 174 4YZ -0.10084 0.09876 0.13085 -0.01209 -0.22832 175 23 O 1S -0.01146 -0.00330 -0.00823 -0.00932 0.01137 176 2S -0.29411 0.11151 -0.12824 0.10983 0.20645 177 2PX -0.07251 0.00227 -0.03408 0.03313 0.03902 178 2PY 0.02422 -0.02609 0.02427 -0.04418 -0.02964 179 2PZ 0.04168 0.02467 0.04967 -0.02584 0.01898 180 3S 0.94366 -0.19836 0.46146 0.23949 -0.61437 181 3PX 0.40957 -0.15912 0.15052 0.13569 -0.23875 182 3PY -0.15716 0.00154 -0.15761 0.06963 0.15316 183 3PZ -0.09361 0.00785 -0.09674 0.12124 -0.12619 184 4XX 0.03450 -0.29019 0.11450 0.20119 -0.19983 185 4YY -0.10873 0.06342 0.04497 -0.06518 0.06605 186 4ZZ -0.03486 0.21878 -0.23559 -0.19105 0.23359 187 4XY -0.10506 -0.12669 -0.02132 0.07818 0.11942 188 4XZ -0.04447 -0.14265 0.03511 0.32822 -0.06190 189 4YZ -0.10084 -0.09876 0.13085 -0.01209 0.22832 161 162 163 164 165 V V V V V Eigenvalues -- 2.46838 2.48834 2.54456 2.57287 2.62386 1 1 C 1S -0.03437 0.00799 -0.08490 -0.00525 -0.01105 2 2S -0.16330 0.25491 -0.72965 0.47191 -0.10745 3 2PX 0.02448 0.01162 -0.01225 0.14165 0.10017 4 2PY 0.00253 -0.04280 0.04364 -0.11053 0.01951 5 2PZ -0.00622 0.06065 -0.11440 -0.00902 0.00696 6 3S 0.97874 -0.65366 3.51757 -0.74473 0.45862 7 3PX 0.03175 -0.68474 -0.29228 0.38065 0.31687 8 3PY -0.86952 0.48059 -1.63322 0.47526 -0.38082 9 3PZ 0.18164 -0.28235 -0.17729 -0.02924 0.17207 10 4XX 0.22220 -0.00045 0.03050 0.01595 -0.07110 11 4YY -0.52105 -0.08652 -0.13762 -0.18899 -0.07017 12 4ZZ 0.30070 0.01603 0.15949 0.00526 0.16071 13 4XY -0.09198 0.01449 0.06885 -0.16727 -0.25236 14 4XZ -0.09719 0.00259 0.05645 -0.01643 -0.20536 15 4YZ -0.00767 0.00236 0.22630 0.05086 -0.03227 16 2 H 1S 0.36915 0.01533 0.06894 0.06024 0.05948 17 2S 0.16371 -0.07625 0.27228 -0.07312 0.11082 18 3 C 1S 0.02336 -0.00311 0.02554 0.05142 0.02077 19 2S -0.05287 0.06310 0.22419 0.47838 0.10152 20 2PX 0.11872 -0.02351 0.01809 -0.07127 0.05349 21 2PY -0.07525 -0.02758 -0.01439 0.09934 -0.04622 22 2PZ -0.06636 0.00721 -0.02846 0.04525 -0.03711 23 3S -0.34324 0.34181 -2.55919 -2.27993 -0.47996 24 3PX 0.30171 -0.34377 1.17444 0.89434 0.32665 25 3PY 0.14693 0.20209 0.91116 0.93781 0.01550 26 3PZ -0.16152 0.05125 -0.66514 -0.36771 -0.15257 27 4XX -0.04206 0.00967 -0.11197 -0.13404 -0.13248 28 4YY 0.04102 0.02048 -0.00098 -0.17058 0.05496 29 4ZZ 0.06865 -0.04489 0.08789 0.24358 0.05626 30 4XY 0.13491 0.02749 0.04630 -0.18162 0.08174 31 4XZ 0.07850 -0.03123 0.11973 0.23849 0.11160 32 4YZ -0.06445 0.28510 0.17660 -0.02652 -0.01929 33 4 H 1S -0.08802 0.03070 -0.00247 0.14227 0.00541 34 2S -0.08826 0.01527 -0.40807 -0.38239 -0.10204 35 5 C 1S 0.02336 0.00311 -0.02554 -0.05142 0.02077 36 2S -0.05287 -0.06310 -0.22419 -0.47838 0.10152 37 2PX 0.11872 0.02351 -0.01809 0.07127 0.05349 38 2PY 0.07525 -0.02758 -0.01439 0.09934 0.04622 39 2PZ -0.06636 -0.00721 0.02846 -0.04525 -0.03711 40 3S -0.34324 -0.34181 2.55919 2.27993 -0.47996 41 3PX 0.30171 0.34377 -1.17444 -0.89434 0.32665 42 3PY -0.14693 0.20209 0.91116 0.93781 -0.01550 43 3PZ -0.16152 -0.05125 0.66514 0.36771 -0.15257 44 4XX -0.04206 -0.00967 0.11197 0.13404 -0.13248 45 4YY 0.04102 -0.02048 0.00098 0.17058 0.05496 46 4ZZ 0.06865 0.04489 -0.08789 -0.24358 0.05626 47 4XY -0.13491 0.02749 0.04630 -0.18162 -0.08174 48 4XZ 0.07850 0.03123 -0.11973 -0.23849 0.11160 49 4YZ 0.06445 0.28510 0.17660 -0.02652 0.01929 50 6 H 1S -0.08802 -0.03070 0.00247 -0.14227 0.00541 51 2S -0.08826 -0.01527 0.40807 0.38239 -0.10204 52 7 C 1S -0.03437 -0.00799 0.08490 0.00525 -0.01105 53 2S -0.16330 -0.25491 0.72965 -0.47191 -0.10745 54 2PX 0.02448 -0.01162 0.01225 -0.14165 0.10017 55 2PY -0.00253 -0.04280 0.04364 -0.11053 -0.01951 56 2PZ -0.00622 -0.06065 0.11440 0.00902 0.00696 57 3S 0.97874 0.65366 -3.51757 0.74473 0.45862 58 3PX 0.03175 0.68474 0.29228 -0.38065 0.31687 59 3PY 0.86952 0.48059 -1.63322 0.47526 0.38082 60 3PZ 0.18164 0.28235 0.17729 0.02924 0.17207 61 4XX 0.22220 0.00045 -0.03050 -0.01595 -0.07110 62 4YY -0.52105 0.08652 0.13762 0.18899 -0.07017 63 4ZZ 0.30070 -0.01603 -0.15949 -0.00526 0.16071 64 4XY 0.09198 0.01449 0.06885 -0.16727 0.25236 65 4XZ -0.09719 -0.00259 -0.05645 0.01643 -0.20536 66 4YZ 0.00767 0.00236 0.22630 0.05086 0.03227 67 8 H 1S 0.36915 -0.01533 -0.06894 -0.06024 0.05948 68 2S 0.16371 0.07625 -0.27228 0.07312 0.11082 69 9 C 1S 0.02466 -0.00745 -0.01564 -0.03195 0.00738 70 2S -0.06245 -0.19445 -0.28105 -0.06149 -0.18611 71 2PX -0.01180 -0.02818 0.01509 -0.03243 0.02470 72 2PY -0.04456 0.01467 -0.06258 -0.08774 0.02051 73 2PZ 0.13377 -0.00967 0.16720 -0.02200 0.10847 74 3S -0.50969 0.86257 -0.11440 1.04766 -0.15764 75 3PX 0.01619 0.97774 -0.16061 0.22445 -0.16684 76 3PY 0.02445 -0.13887 -0.41782 -0.55393 -0.10148 77 3PZ 0.28026 -0.14545 0.02348 -0.24260 -0.00135 78 4XX 0.17597 0.04739 -0.03430 -0.14622 0.10127 79 4YY 0.06719 -0.04047 0.16229 0.25715 0.03636 80 4ZZ -0.15476 0.05360 -0.08470 -0.16223 -0.06016 81 4XY 0.01197 0.38272 -0.04052 -0.18747 -0.00107 82 4XZ 0.03296 0.39847 -0.08593 -0.18502 0.08340 83 4YZ 0.09606 0.18527 0.30488 0.17042 0.06266 84 10 H 1S -0.05169 -0.52746 0.03153 0.07557 -0.03541 85 2S 0.00454 -0.12751 0.18894 -0.09585 0.10677 86 11 H 1S -0.01951 0.35218 -0.08944 -0.13752 -0.02734 87 2S 0.04333 0.08401 0.07917 0.24099 0.01581 88 12 C 1S 0.02466 0.00745 0.01564 0.03195 0.00738 89 2S -0.06245 0.19445 0.28105 0.06149 -0.18611 90 2PX -0.01180 0.02818 -0.01509 0.03243 0.02470 91 2PY 0.04456 0.01467 -0.06258 -0.08774 -0.02051 92 2PZ 0.13377 0.00967 -0.16720 0.02200 0.10847 93 3S -0.50969 -0.86257 0.11440 -1.04766 -0.15764 94 3PX 0.01619 -0.97774 0.16061 -0.22445 -0.16684 95 3PY -0.02445 -0.13887 -0.41782 -0.55393 0.10148 96 3PZ 0.28026 0.14545 -0.02348 0.24260 -0.00135 97 4XX 0.17597 -0.04739 0.03430 0.14622 0.10127 98 4YY 0.06719 0.04047 -0.16229 -0.25715 0.03636 99 4ZZ -0.15476 -0.05360 0.08470 0.16223 -0.06016 100 4XY -0.01197 0.38272 -0.04052 -0.18747 0.00107 101 4XZ 0.03296 -0.39847 0.08593 0.18502 0.08340 102 4YZ -0.09606 0.18527 0.30488 0.17042 -0.06266 103 13 H 1S -0.05169 0.52746 -0.03153 -0.07557 -0.03541 104 2S 0.00454 0.12751 -0.18894 0.09585 0.10677 105 14 H 1S -0.01951 -0.35218 0.08944 0.13752 -0.02734 106 2S 0.04333 -0.08401 -0.07917 -0.24099 0.01581 107 15 C 1S -0.02154 0.00000 0.00000 0.00000 0.05592 108 2S -0.03997 0.00000 0.00000 0.00000 -0.48823 109 2PX 0.05220 0.00000 0.00000 0.00000 -0.36468 110 2PY 0.00000 0.04613 0.08044 -0.13289 0.00000 111 2PZ -0.08179 0.00000 0.00000 0.00000 0.34381 112 3S 0.66162 0.00000 0.00000 0.00000 -1.59743 113 3PX 0.34954 0.00000 0.00000 0.00000 -0.61563 114 3PY 0.00000 -0.00924 0.12146 -0.30591 0.00000 115 3PZ 0.02489 0.00000 0.00000 0.00000 0.43998 116 4XX 0.56434 0.00000 0.00000 0.00000 -0.07758 117 4YY 0.00254 0.00000 0.00000 0.00000 0.19209 118 4ZZ -0.57974 0.00000 0.00000 0.00000 0.01725 119 4XY 0.00000 -0.00728 0.22780 -0.08687 0.00000 120 4XZ -0.04017 0.00000 0.00000 0.00000 0.48266 121 4YZ 0.00000 0.02648 -0.06452 0.39551 0.00000 122 16 C 1S 0.00664 -0.04664 0.04924 -0.07490 -0.00440 123 2S 0.11522 0.03356 0.56411 -0.80639 0.19433 124 2PX -0.12822 -0.05862 -0.25398 0.01813 0.12136 125 2PY -0.06729 -0.09608 0.04493 -0.14484 -0.07479 126 2PZ 0.01216 0.04865 0.05098 -0.05652 0.03510 127 3S -0.27285 1.28242 -2.75629 3.47831 -0.30401 128 3PX -0.03623 -0.55676 -0.72120 0.51571 0.44612 129 3PY 0.16481 -1.07872 0.54353 -1.34766 0.29619 130 3PZ -0.24559 0.01662 -0.97114 0.41956 -0.38735 131 4XX -0.08655 0.02835 -0.15634 -0.12703 -0.08119 132 4YY -0.04347 0.29166 -0.17619 0.41336 -0.03763 133 4ZZ 0.13823 -0.42642 0.27408 -0.16974 0.06144 134 4XY 0.00926 0.05223 0.24275 -0.13321 -0.04031 135 4XZ -0.12834 -0.00918 -0.40126 0.11751 0.38830 136 4YZ -0.09269 -0.17656 -0.12222 -0.28924 0.02073 137 17 C 1S 0.00664 0.04664 -0.04924 0.07490 -0.00440 138 2S 0.11522 -0.03356 -0.56411 0.80639 0.19433 139 2PX -0.12822 0.05862 0.25398 -0.01813 0.12136 140 2PY 0.06729 -0.09608 0.04493 -0.14484 0.07479 141 2PZ 0.01216 -0.04865 -0.05098 0.05652 0.03510 142 3S -0.27285 -1.28242 2.75629 -3.47831 -0.30401 143 3PX -0.03623 0.55676 0.72120 -0.51571 0.44612 144 3PY -0.16481 -1.07872 0.54353 -1.34766 -0.29619 145 3PZ -0.24559 -0.01662 0.97114 -0.41956 -0.38735 146 4XX -0.08655 -0.02835 0.15634 0.12703 -0.08119 147 4YY -0.04347 -0.29166 0.17619 -0.41336 -0.03763 148 4ZZ 0.13823 0.42642 -0.27408 0.16974 0.06144 149 4XY -0.00926 0.05223 0.24275 -0.13321 0.04031 150 4XZ -0.12834 0.00918 0.40126 -0.11751 0.38830 151 4YZ 0.09269 -0.17656 -0.12222 -0.28924 -0.02073 152 18 H 1S -0.27375 0.00000 0.00000 0.00000 0.03663 153 2S 0.17968 0.00000 0.00000 0.00000 0.01205 154 19 H 1S -0.13062 0.06934 -0.13044 -0.21204 -0.09691 155 2S -0.03019 0.00420 -0.07924 0.08444 -0.08707 156 20 H 1S -0.13062 -0.06934 0.13044 0.21204 -0.09691 157 2S -0.03018 -0.00420 0.07924 -0.08444 -0.08707 158 21 H 1S 0.23105 0.00000 0.00000 0.00000 0.09716 159 2S -0.25909 0.00000 0.00000 0.00000 -0.00887 160 22 O 1S 0.00424 -0.00812 0.00144 0.01999 -0.03883 161 2S 0.13434 -0.16866 -0.26870 0.04613 -0.69559 162 2PX 0.02244 0.00449 -0.07590 -0.01551 0.02737 163 2PY 0.01836 -0.05620 -0.05693 -0.05206 -0.08655 164 2PZ 0.01412 0.04618 0.01580 -0.02961 -0.04794 165 3S -0.36325 0.56985 0.27965 -0.18179 2.21489 166 3PX -0.04688 0.10928 0.04099 0.21238 0.15956 167 3PY -0.17054 0.26927 0.29155 -0.02491 0.99493 168 3PZ -0.13249 -0.20689 0.00173 -0.00834 0.17167 169 4XX 0.03151 -0.12992 0.06793 -0.10694 -0.15118 170 4YY -0.02049 0.05083 0.19739 -0.11892 0.45066 171 4ZZ 0.00447 0.01028 -0.21839 0.28749 -0.45751 172 4XY -0.22269 0.09968 0.27932 0.13021 0.02748 173 4XZ 0.02468 -0.22209 0.01159 0.08726 0.00248 174 4YZ -0.30546 -0.10949 0.05125 0.01991 0.18657 175 23 O 1S 0.00424 0.00812 -0.00144 -0.01999 -0.03883 176 2S 0.13434 0.16866 0.26870 -0.04613 -0.69558 177 2PX 0.02244 -0.00449 0.07590 0.01551 0.02737 178 2PY -0.01836 -0.05620 -0.05693 -0.05206 0.08655 179 2PZ 0.01412 -0.04618 -0.01580 0.02961 -0.04794 180 3S -0.36325 -0.56985 -0.27965 0.18179 2.21489 181 3PX -0.04688 -0.10928 -0.04099 -0.21238 0.15956 182 3PY 0.17054 0.26927 0.29155 -0.02491 -0.99493 183 3PZ -0.13249 0.20689 -0.00173 0.00834 0.17167 184 4XX 0.03151 0.12992 -0.06793 0.10694 -0.15118 185 4YY -0.02049 -0.05083 -0.19739 0.11892 0.45066 186 4ZZ 0.00447 -0.01028 0.21839 -0.28749 -0.45751 187 4XY 0.22269 0.09968 0.27932 0.13021 -0.02748 188 4XZ 0.02468 0.22209 -0.01159 -0.08726 0.00248 189 4YZ 0.30546 -0.10949 0.05125 0.01991 -0.18657 166 167 168 169 170 V V V V V Eigenvalues -- 2.66999 2.67646 2.69547 2.70665 2.72697 1 1 C 1S 0.03683 -0.00812 0.00354 -0.00267 -0.06071 2 2S 0.63194 -0.06665 -0.26779 -0.07277 -0.88322 3 2PX -0.18140 -0.04737 -0.01984 -0.17764 0.01725 4 2PY -0.06939 0.00974 0.08860 0.02257 0.12393 5 2PZ 0.05437 -0.23737 0.07735 0.04777 -0.09102 6 3S -2.33854 0.39086 -0.24081 0.07437 3.15989 7 3PX -0.37850 -0.06411 -0.13610 -0.72609 -0.04636 8 3PY 1.37285 -0.24140 -0.03195 -0.02006 -1.78371 9 3PZ 0.30256 -0.88192 -0.14557 0.23362 0.24370 10 4XX 0.04500 0.47134 0.01051 -0.23939 0.28814 11 4YY -0.12173 -0.02015 0.16452 -0.04615 0.04577 12 4ZZ -0.08671 -0.43619 -0.04037 0.30545 -0.12716 13 4XY 0.09534 -0.00869 0.22377 0.38594 -0.08094 14 4XZ 0.31276 0.22058 -0.11417 0.46594 0.12530 15 4YZ -0.15986 0.45769 -0.01479 -0.05801 -0.16080 16 2 H 1S 0.00562 0.02221 -0.05824 0.01594 0.03623 17 2S -0.29106 0.07470 0.19443 0.00499 0.45462 18 3 C 1S -0.06729 0.02066 -0.03303 -0.03447 0.02413 19 2S -0.28577 0.08021 -0.43871 -0.14440 0.15296 20 2PX -0.04371 0.05898 0.07002 -0.12272 0.05355 21 2PY -0.10903 -0.03707 -0.11795 0.10604 -0.07863 22 2PZ 0.02168 -0.03193 -0.02374 0.07016 -0.03735 23 3S 3.64486 -0.53213 2.25540 0.77235 -2.23816 24 3PX -1.51574 0.31170 -0.78352 -0.39755 1.05410 25 3PY -1.18397 -0.06708 -1.12635 0.15433 0.76099 26 3PZ 0.79882 -0.10911 0.43822 0.25305 -0.62671 27 4XX 0.19280 -0.07599 -0.00132 0.15061 0.03603 28 4YY 0.18339 0.05541 0.23758 -0.02508 0.12026 29 4ZZ -0.39273 0.00740 -0.08103 -0.07551 -0.11906 30 4XY 0.00284 0.06427 0.21731 -0.20997 -0.15271 31 4XZ -0.23702 0.16531 -0.18888 -0.26652 0.22603 32 4YZ -0.19746 -0.04144 -0.07595 0.13172 -0.11100 33 4 H 1S -0.10612 0.02619 -0.10710 -0.00125 0.01049 34 2S 0.53064 -0.07356 0.40450 0.09118 -0.36708 35 5 C 1S 0.06729 0.02066 0.03303 -0.03447 -0.02413 36 2S 0.28577 0.08021 0.43871 -0.14440 -0.15296 37 2PX 0.04371 0.05898 -0.07002 -0.12272 -0.05355 38 2PY -0.10903 0.03707 -0.11795 -0.10604 -0.07863 39 2PZ -0.02168 -0.03193 0.02374 0.07016 0.03735 40 3S -3.64486 -0.53213 -2.25540 0.77235 2.23816 41 3PX 1.51574 0.31170 0.78352 -0.39755 -1.05410 42 3PY -1.18397 0.06708 -1.12635 -0.15433 0.76099 43 3PZ -0.79882 -0.10911 -0.43822 0.25305 0.62671 44 4XX -0.19280 -0.07599 0.00132 0.15061 -0.03603 45 4YY -0.18339 0.05541 -0.23758 -0.02508 -0.12026 46 4ZZ 0.39273 0.00740 0.08103 -0.07551 0.11906 47 4XY 0.00284 -0.06427 0.21731 0.20997 -0.15271 48 4XZ 0.23702 0.16531 0.18888 -0.26652 -0.22603 49 4YZ -0.19746 0.04144 -0.07595 -0.13172 -0.11100 50 6 H 1S 0.10612 0.02619 0.10710 -0.00125 -0.01049 51 2S -0.53064 -0.07356 -0.40450 0.09118 0.36708 52 7 C 1S -0.03683 -0.00812 -0.00354 -0.00267 0.06071 53 2S -0.63194 -0.06665 0.26779 -0.07277 0.88322 54 2PX 0.18140 -0.04737 0.01984 -0.17764 -0.01725 55 2PY -0.06939 -0.00974 0.08860 -0.02257 0.12393 56 2PZ -0.05437 -0.23737 -0.07735 0.04777 0.09102 57 3S 2.33854 0.39086 0.24081 0.07437 -3.15989 58 3PX 0.37850 -0.06411 0.13610 -0.72609 0.04636 59 3PY 1.37285 0.24140 -0.03195 0.02006 -1.78371 60 3PZ -0.30256 -0.88192 0.14557 0.23362 -0.24370 61 4XX -0.04500 0.47134 -0.01051 -0.23939 -0.28814 62 4YY 0.12173 -0.02015 -0.16452 -0.04615 -0.04577 63 4ZZ 0.08671 -0.43619 0.04037 0.30545 0.12716 64 4XY 0.09534 0.00869 0.22377 -0.38594 -0.08094 65 4XZ -0.31276 0.22058 0.11417 0.46594 -0.12530 66 4YZ -0.15986 -0.45769 -0.01479 0.05801 -0.16080 67 8 H 1S -0.00562 0.02221 0.05824 0.01594 -0.03623 68 2S 0.29106 0.07470 -0.19443 0.00499 -0.45462 69 9 C 1S -0.01204 -0.04880 0.00204 0.01512 -0.02354 70 2S 0.16609 -0.20567 0.29076 0.00718 -0.03357 71 2PX 0.01582 0.04139 0.00364 0.03821 -0.00563 72 2PY -0.02064 0.09685 -0.07571 -0.02332 -0.17185 73 2PZ -0.10852 -0.11121 -0.02897 0.07913 0.11982 74 3S 0.57936 0.87356 -0.47684 -0.33670 -0.53625 75 3PX -0.13994 -0.12844 0.01666 -0.17267 -0.00799 76 3PY -0.22793 0.10052 0.10623 -0.08267 -0.35192 77 3PZ -0.03223 -0.61010 0.21801 0.13236 0.46635 78 4XX -0.10809 -0.29471 -0.20111 0.11714 -0.32088 79 4YY 0.07767 -0.13165 0.29134 0.02604 0.55313 80 4ZZ -0.06405 0.40447 -0.17649 -0.12043 -0.28032 81 4XY 0.02547 -0.01138 0.00465 -0.04788 0.02530 82 4XZ 0.18795 0.01340 -0.17897 0.07287 0.07670 83 4YZ -0.04410 -0.24995 -0.22798 0.09628 -0.22520 84 10 H 1S -0.03427 0.05075 0.19328 0.01045 0.10031 85 2S 0.03559 0.13638 -0.08450 0.12449 0.00059 86 11 H 1S 0.06041 0.01841 0.05548 -0.06114 0.19254 87 2S -0.13379 0.01014 -0.00553 -0.05116 -0.06499 88 12 C 1S 0.01204 -0.04880 -0.00204 0.01512 0.02354 89 2S -0.16609 -0.20567 -0.29076 0.00718 0.03357 90 2PX -0.01582 0.04139 -0.00364 0.03821 0.00563 91 2PY -0.02064 -0.09685 -0.07571 0.02332 -0.17185 92 2PZ 0.10852 -0.11121 0.02897 0.07913 -0.11982 93 3S -0.57936 0.87356 0.47684 -0.33670 0.53625 94 3PX 0.13994 -0.12844 -0.01666 -0.17267 0.00799 95 3PY -0.22793 -0.10052 0.10623 0.08267 -0.35192 96 3PZ 0.03223 -0.61010 -0.21801 0.13236 -0.46635 97 4XX 0.10809 -0.29471 0.20111 0.11714 0.32088 98 4YY -0.07767 -0.13165 -0.29134 0.02604 -0.55313 99 4ZZ 0.06405 0.40447 0.17649 -0.12043 0.28032 100 4XY 0.02547 0.01138 0.00465 0.04788 0.02530 101 4XZ -0.18795 0.01340 0.17897 0.07287 -0.07670 102 4YZ -0.04410 0.24995 -0.22798 -0.09628 -0.22520 103 13 H 1S 0.03427 0.05075 -0.19328 0.01045 -0.10031 104 2S -0.03559 0.13638 0.08450 0.12449 -0.00059 105 14 H 1S -0.06041 0.01841 -0.05548 -0.06114 -0.19254 106 2S 0.13379 0.01014 0.00553 -0.05116 0.06499 107 15 C 1S 0.00000 0.01399 0.00000 0.02821 0.00000 108 2S 0.00000 0.01853 0.00000 -0.11868 0.00000 109 2PX 0.00000 -0.07545 0.00000 -0.15539 0.00000 110 2PY -0.17331 0.00000 -0.20989 0.00000 0.37552 111 2PZ 0.00000 0.08511 0.00000 0.13399 0.00000 112 3S 0.00000 -0.68771 0.00000 -0.98058 0.00000 113 3PX 0.00000 -0.37112 0.00000 -0.28105 0.00000 114 3PY -0.08997 0.00000 -0.26099 0.00000 0.38079 115 3PZ 0.00000 0.21001 0.00000 0.32728 0.00000 116 4XX 0.00000 0.08983 0.00000 0.13789 0.00000 117 4YY 0.00000 0.03217 0.00000 -0.09846 0.00000 118 4ZZ 0.00000 -0.15086 0.00000 0.02073 0.00000 119 4XY 0.06767 0.00000 -0.19610 0.00000 0.28651 120 4XZ 0.00000 0.20950 0.00000 0.24372 0.00000 121 4YZ 0.24999 0.00000 0.14790 0.00000 -0.29955 122 16 C 1S 0.03001 0.04441 -0.03661 0.04852 0.01588 123 2S -0.06280 0.16539 -0.23079 0.09088 0.15967 124 2PX 0.15617 -0.01134 -0.02714 0.04981 -0.21522 125 2PY 0.02025 -0.10878 -0.14668 -0.11546 0.00749 126 2PZ -0.05203 -0.04764 -0.08633 -0.09523 0.00759 127 3S 0.10193 -1.11817 1.30836 -0.99489 -1.29174 128 3PX 0.20488 -0.14748 -0.55103 -0.01997 -0.34880 129 3PY -0.16731 -0.08471 -0.87171 -0.01426 0.33033 130 3PZ 0.05885 -0.57266 0.82643 -0.28987 -0.72342 131 4XX -0.06229 -0.24777 -0.15344 -0.42285 0.17331 132 4YY -0.19377 0.12568 0.52151 0.15771 -0.03053 133 4ZZ 0.31834 0.12880 -0.32647 0.31092 -0.15836 134 4XY 0.08979 -0.13386 0.35745 -0.10055 -0.19096 135 4XZ 0.00588 -0.16420 -0.10985 -0.09336 -0.18268 136 4YZ -0.41442 -0.17561 0.06243 -0.04564 -0.03881 137 17 C 1S -0.03001 0.04441 0.03661 0.04852 -0.01588 138 2S 0.06280 0.16539 0.23079 0.09088 -0.15967 139 2PX -0.15617 -0.01134 0.02714 0.04981 0.21522 140 2PY 0.02025 0.10878 -0.14668 0.11546 0.00749 141 2PZ 0.05203 -0.04764 0.08633 -0.09523 -0.00759 142 3S -0.10192 -1.11817 -1.30836 -0.99489 1.29174 143 3PX -0.20488 -0.14748 0.55103 -0.01997 0.34880 144 3PY -0.16731 0.08471 -0.87171 0.01426 0.33033 145 3PZ -0.05885 -0.57266 -0.82643 -0.28987 0.72342 146 4XX 0.06229 -0.24777 0.15344 -0.42285 -0.17331 147 4YY 0.19377 0.12568 -0.52151 0.15771 0.03053 148 4ZZ -0.31834 0.12880 0.32647 0.31092 0.15836 149 4XY 0.08979 0.13386 0.35745 0.10055 -0.19096 150 4XZ -0.00588 -0.16420 0.10985 -0.09336 0.18268 151 4YZ -0.41442 0.17561 0.06243 0.04564 -0.03881 152 18 H 1S 0.00000 -0.06978 0.00000 -0.05084 0.00000 153 2S 0.00000 0.00972 0.00000 0.10193 0.00000 154 19 H 1S -0.22067 -0.11374 0.21310 -0.08684 0.01138 155 2S 0.15755 -0.11471 0.25513 0.06386 -0.18629 156 20 H 1S 0.22067 -0.11374 -0.21310 -0.08684 -0.01138 157 2S -0.15755 -0.11471 -0.25513 0.06386 0.18629 158 21 H 1S 0.00000 0.12824 0.00000 0.03529 0.00000 159 2S 0.00000 -0.06810 0.00000 -0.00393 0.00000 160 22 O 1S 0.02057 -0.02200 0.01340 -0.02899 -0.03000 161 2S 0.20506 -0.35760 -0.04554 -0.35488 -0.26907 162 2PX 0.01414 -0.03413 -0.03796 0.01182 0.01572 163 2PY 0.00158 -0.01702 -0.02571 -0.02911 -0.00305 164 2PZ -0.01217 0.00149 0.00114 0.01683 0.01427 165 3S -0.62623 1.22227 0.22626 1.29528 0.74984 166 3PX -0.14113 0.28583 0.31905 0.10524 -0.12017 167 3PY -0.12866 0.36496 -0.01231 0.53477 0.36867 168 3PZ 0.09175 0.01657 -0.07786 -0.07977 -0.00936 169 4XX -0.20155 -0.02709 0.06599 -0.10440 -0.03365 170 4YY 0.09444 0.08169 -0.01463 0.09111 0.10448 171 4ZZ 0.21421 -0.17134 -0.01554 -0.09891 -0.16282 172 4XY 0.19474 0.02418 0.16766 0.05343 -0.12668 173 4XZ 0.20088 -0.04581 0.17674 -0.28357 -0.29555 174 4YZ 0.01544 -0.02885 -0.16328 -0.01990 0.14153 175 23 O 1S -0.02057 -0.02200 -0.01340 -0.02899 0.03000 176 2S -0.20506 -0.35760 0.04554 -0.35488 0.26907 177 2PX -0.01414 -0.03413 0.03796 0.01182 -0.01572 178 2PY 0.00158 0.01702 -0.02571 0.02911 -0.00305 179 2PZ 0.01217 0.00149 -0.00114 0.01683 -0.01427 180 3S 0.62623 1.22227 -0.22626 1.29528 -0.74984 181 3PX 0.14113 0.28583 -0.31905 0.10524 0.12017 182 3PY -0.12866 -0.36496 -0.01231 -0.53477 0.36867 183 3PZ -0.09175 0.01657 0.07786 -0.07977 0.00936 184 4XX 0.20155 -0.02709 -0.06599 -0.10440 0.03365 185 4YY -0.09444 0.08169 0.01463 0.09111 -0.10448 186 4ZZ -0.21421 -0.17134 0.01554 -0.09891 0.16282 187 4XY 0.19474 -0.02418 0.16766 -0.05343 -0.12668 188 4XZ -0.20088 -0.04581 -0.17674 -0.28357 0.29555 189 4YZ 0.01544 0.02885 -0.16328 0.01990 0.14153 171 172 173 174 175 V V V V V Eigenvalues -- 2.77713 2.82175 2.82568 2.86896 2.89867 1 1 C 1S -0.03080 -0.00166 0.01378 0.06440 0.04120 2 2S 0.02648 -0.13082 0.12771 1.31165 0.47792 3 2PX -0.00386 0.05400 0.07448 0.06164 0.17220 4 2PY -0.04034 0.02370 0.00468 -0.15592 -0.05517 5 2PZ 0.04789 0.00154 0.20776 0.06678 -0.00117 6 3S 0.19966 0.35990 -0.68225 -4.58697 -1.96473 7 3PX 0.22085 0.07821 0.38378 0.52790 1.14274 8 3PY -0.05283 -0.15034 0.27115 2.35239 0.95550 9 3PZ 0.20169 -0.08252 0.99130 -0.32178 -0.58642 10 4XX -0.14100 0.04434 -0.38572 -0.03760 0.00030 11 4YY -0.23776 0.05156 0.01536 -0.28498 0.19091 12 4ZZ 0.33127 -0.03680 0.33942 -0.07010 -0.27032 13 4XY -0.06482 -0.11344 -0.10732 0.05848 -0.39136 14 4XZ 0.05464 -0.09929 -0.30447 -0.08707 -0.25968 15 4YZ -0.00901 0.02815 -0.36177 0.01939 0.15837 16 2 H 1S 0.10321 -0.03328 -0.00202 0.09089 -0.08775 17 2S 0.02424 0.06626 -0.03361 -0.52773 -0.10169 18 3 C 1S -0.04942 0.01387 -0.00198 -0.02403 -0.00141 19 2S 0.07118 0.03621 -0.08367 -0.15058 0.15467 20 2PX 0.01682 0.03665 -0.01756 -0.09152 0.07617 21 2PY -0.48086 -0.01558 0.08938 0.09610 -0.47336 22 2PZ -0.00731 -0.02680 -0.00433 0.07152 -0.03189 23 3S 1.79753 -0.30601 0.34585 2.65437 1.31858 24 3PX -0.13289 0.16570 -0.40797 -1.09474 0.12836 25 3PY -1.13513 -0.04331 0.02581 -1.06147 -1.48252 26 3PZ 0.00281 -0.05053 0.00264 0.59441 -0.07444 27 4XX -0.35299 -0.07316 0.08785 0.08521 -0.47664 28 4YY 0.75069 0.03837 -0.13419 -0.15111 0.76660 29 4ZZ -0.35593 0.04106 0.04298 0.02629 -0.15275 30 4XY 0.21205 0.02840 0.03207 0.40641 0.03852 31 4XZ -0.08601 0.06925 -0.06199 -0.16955 0.25245 32 4YZ -0.03206 -0.01062 0.10079 -0.22003 -0.03563 33 4 H 1S -0.11162 0.02313 0.00318 -0.17071 0.11841 34 2S 0.18228 -0.02915 0.08056 0.46250 0.13662 35 5 C 1S 0.04942 0.01387 0.00198 0.02403 0.00141 36 2S -0.07118 0.03621 0.08367 0.15058 -0.15467 37 2PX -0.01682 0.03665 0.01756 0.09152 -0.07617 38 2PY -0.48086 0.01558 0.08938 0.09610 -0.47336 39 2PZ 0.00731 -0.02680 0.00433 -0.07152 0.03189 40 3S -1.79753 -0.30601 -0.34585 -2.65437 -1.31858 41 3PX 0.13289 0.16570 0.40797 1.09474 -0.12836 42 3PY -1.13513 0.04331 0.02581 -1.06147 -1.48252 43 3PZ -0.00281 -0.05053 -0.00264 -0.59441 0.07444 44 4XX 0.35299 -0.07316 -0.08785 -0.08521 0.47664 45 4YY -0.75069 0.03837 0.13419 0.15111 -0.76660 46 4ZZ 0.35593 0.04106 -0.04298 -0.02629 0.15275 47 4XY 0.21205 -0.02840 0.03207 0.40641 0.03852 48 4XZ 0.08601 0.06925 0.06199 0.16955 -0.25245 49 4YZ -0.03206 0.01062 0.10079 -0.22003 -0.03563 50 6 H 1S 0.11162 0.02313 -0.00318 0.17071 -0.11841 51 2S -0.18228 -0.02915 -0.08056 -0.46250 -0.13662 52 7 C 1S 0.03080 -0.00166 -0.01378 -0.06440 -0.04120 53 2S -0.02648 -0.13082 -0.12771 -1.31165 -0.47792 54 2PX 0.00386 0.05400 -0.07448 -0.06164 -0.17220 55 2PY -0.04034 -0.02370 0.00468 -0.15592 -0.05517 56 2PZ -0.04789 0.00154 -0.20776 -0.06678 0.00117 57 3S -0.19966 0.35990 0.68225 4.58697 1.96473 58 3PX -0.22085 0.07821 -0.38378 -0.52790 -1.14274 59 3PY -0.05283 0.15034 0.27115 2.35239 0.95550 60 3PZ -0.20169 -0.08252 -0.99130 0.32178 0.58642 61 4XX 0.14100 0.04435 0.38572 0.03760 -0.00030 62 4YY 0.23776 0.05156 -0.01536 0.28498 -0.19091 63 4ZZ -0.33127 -0.03680 -0.33942 0.07010 0.27032 64 4XY -0.06482 0.11344 -0.10732 0.05848 -0.39136 65 4XZ -0.05464 -0.09929 0.30447 0.08707 0.25968 66 4YZ -0.00901 -0.02815 -0.36177 0.01939 0.15837 67 8 H 1S -0.10321 -0.03328 0.00202 -0.09089 0.08775 68 2S -0.02424 0.06626 0.03361 0.52773 0.10169 69 9 C 1S 0.01293 -0.00543 0.00856 -0.01137 -0.01361 70 2S 0.03614 -0.02937 0.03354 0.05834 -0.00503 71 2PX -0.00395 0.00827 -0.00827 0.01352 -0.00940 72 2PY -0.07374 0.00983 -0.13882 0.03058 0.07314 73 2PZ 0.07912 0.00218 0.10450 -0.19060 -0.14087 74 3S -0.30851 0.04359 -0.14195 1.58904 0.98746 75 3PX -0.13059 -0.04540 -0.10324 0.04842 -0.00831 76 3PY -0.22492 0.00295 -0.61912 0.07834 0.25232 77 3PZ 0.20580 -0.00933 0.58553 -0.56462 -0.51264 78 4XX 0.04220 0.00224 0.07720 -0.01204 -0.06886 79 4YY 0.19978 -0.01414 0.42810 -0.12910 -0.17697 80 4ZZ -0.20619 0.00307 -0.49024 0.10372 0.22452 81 4XY -0.03153 0.01530 -0.00320 -0.06491 -0.01377 82 4XZ 0.09244 0.01848 0.00525 -0.14048 -0.00635 83 4YZ 0.24627 -0.01877 0.20345 0.04979 -0.15680 84 10 H 1S -0.01837 -0.01384 -0.00407 -0.00697 -0.01276 85 2S 0.08634 0.02576 -0.02433 -0.13714 -0.09289 86 11 H 1S -0.02288 0.01564 -0.03874 -0.13710 -0.02031 87 2S 0.03317 -0.04648 -0.01076 -0.03985 -0.01813 88 12 C 1S -0.01293 -0.00543 -0.00856 0.01137 0.01361 89 2S -0.03614 -0.02937 -0.03354 -0.05834 0.00503 90 2PX 0.00395 0.00827 0.00827 -0.01352 0.00940 91 2PY -0.07374 -0.00983 -0.13882 0.03058 0.07314 92 2PZ -0.07912 0.00218 -0.10450 0.19060 0.14087 93 3S 0.30851 0.04360 0.14195 -1.58904 -0.98746 94 3PX 0.13059 -0.04540 0.10324 -0.04842 0.00831 95 3PY -0.22492 -0.00295 -0.61912 0.07834 0.25232 96 3PZ -0.20580 -0.00933 -0.58553 0.56462 0.51264 97 4XX -0.04220 0.00224 -0.07720 0.01204 0.06886 98 4YY -0.19978 -0.01414 -0.42810 0.12910 0.17697 99 4ZZ 0.20619 0.00307 0.49024 -0.10372 -0.22452 100 4XY -0.03153 -0.01530 -0.00320 -0.06491 -0.01377 101 4XZ -0.09244 0.01848 -0.00525 0.14048 0.00635 102 4YZ 0.24627 0.01877 0.20345 0.04979 -0.15680 103 13 H 1S 0.01837 -0.01384 0.00407 0.00697 0.01276 104 2S -0.08634 0.02576 0.02433 0.13714 0.09289 105 14 H 1S 0.02288 0.01564 0.03874 0.13710 0.02031 106 2S -0.03317 -0.04648 0.01076 0.03985 0.01813 107 15 C 1S 0.00000 0.06179 0.00000 0.00000 0.00000 108 2S 0.00000 -0.24474 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.23395 0.00000 0.00000 0.00000 110 2PY -0.06243 0.00000 0.10834 0.68996 0.14391 111 2PZ 0.00000 0.23891 0.00000 0.00000 0.00000 112 3S 0.00000 -1.66316 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.16982 0.00000 0.00000 0.00000 114 3PY -0.15566 0.00000 0.17650 0.52272 0.07736 115 3PZ 0.00000 0.15849 0.00000 0.00000 0.00000 116 4XX 0.00000 0.50402 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.86616 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.46334 0.00000 0.00000 0.00000 119 4XY -0.17429 0.00000 0.16889 0.53540 0.16498 120 4XZ 0.00000 -0.02316 0.00000 0.00000 0.00000 121 4YZ 0.01800 0.00000 -0.07929 -0.42248 -0.02912 122 16 C 1S -0.00098 0.01430 -0.01700 -0.09339 -0.05316 123 2S -0.00662 0.01115 -0.08960 -0.81018 -0.53147 124 2PX -0.05084 0.16144 0.17840 0.02526 0.05880 125 2PY -0.00705 -0.10207 0.07431 -0.09570 0.04238 126 2PZ -0.00733 -0.02294 0.02265 -0.01180 0.02205 127 3S 0.05362 -0.41852 0.63787 5.27084 2.99918 128 3PX 0.03042 0.18575 0.68698 0.07648 0.17253 129 3PY 0.22040 -0.05610 0.41447 -1.40398 -0.61647 130 3PZ 0.35413 -0.18514 0.43398 1.88384 1.25930 131 4XX -0.15083 -0.06870 0.24365 0.04504 0.23017 132 4YY 0.13220 -0.04941 -0.32126 0.19218 -0.15848 133 4ZZ 0.07492 0.11851 0.02971 -0.12187 0.03379 134 4XY -0.33076 0.24834 0.28901 -0.05685 0.27289 135 4XZ 0.00145 0.12270 0.36541 -0.04303 0.16076 136 4YZ 0.14476 -0.08316 0.07605 -0.12261 -0.05875 137 17 C 1S 0.00098 0.01430 0.01700 0.09339 0.05316 138 2S 0.00662 0.01115 0.08960 0.81018 0.53147 139 2PX 0.05084 0.16144 -0.17840 -0.02526 -0.05880 140 2PY -0.00705 0.10207 0.07431 -0.09570 0.04238 141 2PZ 0.00733 -0.02294 -0.02265 0.01180 -0.02205 142 3S -0.05362 -0.41852 -0.63787 -5.27084 -2.99918 143 3PX -0.03042 0.18575 -0.68698 -0.07649 -0.17253 144 3PY 0.22040 0.05610 0.41447 -1.40398 -0.61647 145 3PZ -0.35413 -0.18514 -0.43398 -1.88384 -1.25930 146 4XX 0.15083 -0.06870 -0.24365 -0.04504 -0.23017 147 4YY -0.13220 -0.04941 0.32126 -0.19218 0.15848 148 4ZZ -0.07492 0.11851 -0.02971 0.12187 -0.03379 149 4XY -0.33076 -0.24834 0.28902 -0.05685 0.27289 150 4XZ -0.00145 0.12270 -0.36541 0.04303 -0.16076 151 4YZ 0.14476 0.08316 0.07605 -0.12261 -0.05875 152 18 H 1S 0.00000 -0.05291 0.00000 0.00000 0.00000 153 2S 0.00000 0.23507 0.00000 0.00000 0.00000 154 19 H 1S 0.04705 -0.04067 0.02981 -0.04713 -0.03363 155 2S 0.09841 0.00539 0.04905 0.31588 0.21993 156 20 H 1S -0.04705 -0.04067 -0.02981 0.04713 0.03363 157 2S -0.09841 0.00539 -0.04905 -0.31588 -0.21993 158 21 H 1S 0.00000 -0.06155 0.00000 0.00000 0.00000 159 2S 0.00000 0.25222 0.00000 0.00000 0.00000 160 22 O 1S -0.00287 -0.05273 -0.00060 -0.03025 -0.00068 161 2S 0.01397 -0.45134 -0.03690 -0.67112 -0.23736 162 2PX -0.01609 0.01804 -0.01340 -0.01251 -0.00084 163 2PY 0.02380 0.04850 -0.00299 -0.00242 -0.03721 164 2PZ -0.00518 -0.00330 0.00402 -0.01986 -0.00272 165 3S 0.02243 1.71807 0.09818 2.37411 0.87169 166 3PX 0.22086 -0.05475 -0.12787 0.32744 0.21150 167 3PY -0.20813 0.45945 0.09186 0.80207 0.35602 168 3PZ -0.05200 0.19727 0.15626 0.25913 0.05347 169 4XX 0.24379 0.18075 -0.19419 -0.05727 -0.10513 170 4YY -0.21913 -0.29542 0.15875 0.29275 0.16499 171 4ZZ -0.06596 -0.11002 0.03434 -0.21729 0.00859 172 4XY -0.11243 -0.37093 -0.05404 -0.22107 0.10451 173 4XZ -0.00280 -0.48177 0.03333 -0.12320 0.00109 174 4YZ 0.02816 0.33732 0.01999 0.31011 0.01795 175 23 O 1S 0.00287 -0.05273 0.00060 0.03025 0.00068 176 2S -0.01397 -0.45134 0.03690 0.67112 0.23736 177 2PX 0.01609 0.01804 0.01340 0.01251 0.00084 178 2PY 0.02380 -0.04850 -0.00299 -0.00242 -0.03721 179 2PZ 0.00518 -0.00330 -0.00402 0.01986 0.00272 180 3S -0.02243 1.71807 -0.09818 -2.37411 -0.87169 181 3PX -0.22086 -0.05475 0.12787 -0.32744 -0.21150 182 3PY -0.20813 -0.45945 0.09186 0.80207 0.35602 183 3PZ 0.05200 0.19727 -0.15626 -0.25913 -0.05347 184 4XX -0.24379 0.18075 0.19419 0.05727 0.10513 185 4YY 0.21913 -0.29542 -0.15875 -0.29275 -0.16499 186 4ZZ 0.06596 -0.11002 -0.03434 0.21729 -0.00859 187 4XY -0.11243 0.37093 -0.05404 -0.22107 0.10451 188 4XZ 0.00280 -0.48177 -0.03333 0.12320 -0.00109 189 4YZ 0.02816 -0.33732 0.01999 0.31011 0.01795 176 177 178 179 180 V V V V V Eigenvalues -- 2.92677 2.99072 3.15596 4.01867 4.17456 1 1 C 1S -0.00989 -0.06536 0.08900 -0.02885 -0.16583 2 2S -0.14127 -0.51831 1.30357 0.07146 0.82762 3 2PX 0.03354 0.15179 0.00412 -0.03043 0.00185 4 2PY 0.03357 0.00034 -0.12463 0.01499 0.01345 5 2PZ 0.01333 -0.14665 0.16688 -0.03288 0.01534 6 3S 0.68291 3.17094 -5.40458 0.44806 0.66832 7 3PX 0.07907 0.04127 0.62795 0.08038 0.00772 8 3PY -0.36331 -1.30034 2.62028 -0.23368 -0.21235 9 3PZ -0.15639 0.02673 0.04035 -0.07197 -0.05728 10 4XX -0.01620 0.41467 -0.33373 -0.02613 -0.52175 11 4YY -0.01084 -0.28143 0.00601 -0.08430 -0.68538 12 4ZZ 0.05580 -0.05821 -0.08650 -0.08410 -0.46699 13 4XY -0.10914 -0.10367 0.01126 -0.02381 0.00084 14 4XZ -0.11375 -0.28808 0.06197 0.01467 0.00288 15 4YZ 0.05078 -0.01209 -0.12218 0.03802 -0.01272 16 2 H 1S 0.02243 0.09957 -0.03852 0.01394 0.11760 17 2S 0.11127 0.10412 -0.53778 0.07957 -0.10091 18 3 C 1S 0.02254 0.04795 -0.04929 -0.06974 -0.12030 19 2S 0.13749 0.14231 -0.17211 0.63765 0.88516 20 2PX 0.03679 0.02495 -0.09180 -0.00056 -0.00902 21 2PY -0.04175 0.04861 0.06017 -0.04098 -0.04346 22 2PZ -0.02107 -0.02969 0.07387 -0.01558 0.00876 23 3S -0.54028 -2.60682 3.48758 -0.14270 0.08007 24 3PX 0.35184 1.34909 -1.70541 0.22514 0.13342 25 3PY 0.02275 0.72125 -1.14366 0.01970 0.06916 26 3PZ -0.08939 -0.73969 0.69713 -0.04214 -0.07787 27 4XX -0.12090 0.04145 0.09819 -0.36206 -0.46911 28 4YY 0.03117 -0.12450 -0.10814 -0.29636 -0.46702 29 4ZZ 0.09009 0.10150 -0.08921 -0.27351 -0.48642 30 4XY 0.03438 0.60656 -0.16280 0.00015 -0.03893 31 4XZ 0.04814 0.18021 -0.12796 0.01567 -0.00030 32 4YZ 0.00171 -0.33272 0.06733 0.00063 0.02554 33 4 H 1S 0.01920 -0.29854 0.10671 0.04881 0.05988 34 2S -0.08787 -0.28647 0.46189 -0.12671 -0.15134 35 5 C 1S 0.02254 -0.04795 0.04929 -0.06974 -0.12030 36 2S 0.13749 -0.14231 0.17211 0.63765 0.88516 37 2PX 0.03679 -0.02495 0.09180 -0.00056 -0.00902 38 2PY 0.04175 0.04861 0.06017 0.04098 0.04346 39 2PZ -0.02107 0.02969 -0.07387 -0.01558 0.00876 40 3S -0.54028 2.60682 -3.48758 -0.14270 0.08007 41 3PX 0.35184 -1.34909 1.70541 0.22514 0.13342 42 3PY -0.02275 0.72125 -1.14366 -0.01970 -0.06917 43 3PZ -0.08939 0.73969 -0.69713 -0.04214 -0.07787 44 4XX -0.12090 -0.04145 -0.09819 -0.36206 -0.46911 45 4YY 0.03117 0.12450 0.10814 -0.29636 -0.46702 46 4ZZ 0.09009 -0.10150 0.08921 -0.27351 -0.48642 47 4XY -0.03438 0.60656 -0.16280 -0.00015 0.03893 48 4XZ 0.04814 -0.18021 0.12796 0.01567 -0.00030 49 4YZ -0.00171 -0.33272 0.06733 -0.00063 -0.02554 50 6 H 1S 0.01920 0.29854 -0.10671 0.04881 0.05988 51 2S -0.08787 0.28647 -0.46189 -0.12671 -0.15134 52 7 C 1S -0.00989 0.06536 -0.08900 -0.02885 -0.16583 53 2S -0.14127 0.51831 -1.30357 0.07146 0.82762 54 2PX 0.03354 -0.15179 -0.00412 -0.03043 0.00185 55 2PY -0.03357 0.00034 -0.12463 -0.01499 -0.01345 56 2PZ 0.01333 0.14665 -0.16688 -0.03288 0.01534 57 3S 0.68291 -3.17094 5.40458 0.44806 0.66832 58 3PX 0.07907 -0.04127 -0.62795 0.08038 0.00772 59 3PY 0.36331 -1.30034 2.62028 0.23368 0.21235 60 3PZ -0.15639 -0.02673 -0.04035 -0.07197 -0.05728 61 4XX -0.01620 -0.41467 0.33373 -0.02613 -0.52175 62 4YY -0.01084 0.28143 -0.00601 -0.08430 -0.68538 63 4ZZ 0.05580 0.05821 0.08650 -0.08410 -0.46699 64 4XY 0.10914 -0.10367 0.01126 0.02381 -0.00084 65 4XZ -0.11375 0.28808 -0.06197 0.01467 0.00288 66 4YZ -0.05078 -0.01209 -0.12218 -0.03802 0.01272 67 8 H 1S 0.02243 -0.09957 0.03852 0.01394 0.11760 68 2S 0.11127 -0.10412 0.53778 0.07957 -0.10091 69 9 C 1S -0.00874 -0.00069 -0.00941 0.04905 -0.23535 70 2S -0.00721 -0.07630 0.21346 -0.36993 1.41109 71 2PX -0.02397 -0.00821 -0.00514 0.01247 0.00310 72 2PY -0.01571 -0.02162 0.01524 0.03558 -0.02735 73 2PZ 0.02315 0.09428 -0.18698 0.00147 0.01446 74 3S 0.04039 -0.71952 1.37028 -0.18402 0.71042 75 3PX 0.03657 0.01622 0.19711 -0.11892 -0.01574 76 3PY 0.05253 -0.04464 -0.04237 -0.04955 0.08878 77 3PZ 0.02792 0.17337 -0.36242 -0.00094 0.09807 78 4XX 0.01563 0.00124 -0.08351 0.21499 -0.94046 79 4YY -0.03961 0.01126 -0.01508 0.18926 -0.80646 80 4ZZ -0.02760 0.00295 -0.02495 0.20456 -0.90815 81 4XY 0.02505 0.05361 -0.05791 0.00051 -0.00238 82 4XZ 0.05483 -0.01912 -0.05540 0.03185 -0.00768 83 4YZ 0.00466 0.05737 -0.04071 -0.01200 -0.04427 84 10 H 1S -0.04601 0.00284 -0.01305 -0.01289 0.09790 85 2S -0.02336 0.06420 -0.20443 0.10585 -0.24476 86 11 H 1S 0.02363 0.04685 -0.06080 -0.00868 0.08954 87 2S -0.01459 0.08631 0.01720 -0.00805 -0.25157 88 12 C 1S -0.00874 0.00069 0.00941 0.04905 -0.23535 89 2S -0.00721 0.07630 -0.21346 -0.36993 1.41109 90 2PX -0.02397 0.00821 0.00514 0.01247 0.00310 91 2PY 0.01571 -0.02162 0.01524 -0.03558 0.02735 92 2PZ 0.02315 -0.09428 0.18698 0.00147 0.01446 93 3S 0.04039 0.71952 -1.37028 -0.18402 0.71042 94 3PX 0.03657 -0.01622 -0.19711 -0.11892 -0.01574 95 3PY -0.05253 -0.04464 -0.04237 0.04955 -0.08878 96 3PZ 0.02792 -0.17337 0.36242 -0.00094 0.09807 97 4XX 0.01563 -0.00124 0.08351 0.21499 -0.94046 98 4YY -0.03961 -0.01126 0.01508 0.18926 -0.80646 99 4ZZ -0.02760 -0.00295 0.02495 0.20456 -0.90815 100 4XY -0.02505 0.05361 -0.05791 -0.00051 0.00238 101 4XZ 0.05483 0.01912 0.05540 0.03185 -0.00768 102 4YZ -0.00466 0.05737 -0.04071 0.01200 0.04427 103 13 H 1S -0.04601 -0.00284 0.01305 -0.01289 0.09790 104 2S -0.02336 -0.06420 0.20443 0.10585 -0.24476 105 14 H 1S 0.02363 -0.04685 0.06080 -0.00868 0.08954 106 2S -0.01459 -0.08631 -0.01720 -0.00805 -0.25157 107 15 C 1S -0.06001 0.00000 0.00000 -0.11738 0.02184 108 2S 0.10937 0.00000 0.00000 0.94658 -0.03041 109 2PX 0.24975 0.00000 0.00000 -0.12864 0.01414 110 2PY 0.00000 -0.38847 -0.19417 0.00000 0.00000 111 2PZ -0.26243 0.00000 0.00000 0.08887 0.00616 112 3S 1.97437 0.00000 0.00000 -2.01826 -0.11771 113 3PX 0.43689 0.00000 0.00000 -0.59769 -0.09141 114 3PY 0.00000 -0.37440 -0.74314 0.00000 0.00000 115 3PZ -0.37890 0.00000 0.00000 0.59633 -0.05136 116 4XX -0.18626 0.00000 0.00000 -0.54661 0.06131 117 4YY 0.34377 0.00000 0.00000 -0.36941 0.02354 118 4ZZ -0.09387 0.00000 0.00000 -0.53163 0.06869 119 4XY 0.00000 -0.30084 -0.21581 0.00000 0.00000 120 4XZ -0.21080 0.00000 0.00000 0.05566 0.02892 121 4YZ 0.00000 0.26628 0.23481 0.00000 0.00000 122 16 C 1S 0.05335 0.03385 -0.12440 -0.04827 -0.13702 123 2S -0.12241 0.56719 -0.80466 0.49271 0.87203 124 2PX 0.37112 -0.10129 -0.30599 0.04887 0.03486 125 2PY -0.11667 0.10325 0.15102 -0.06084 -0.02582 126 2PZ -0.13317 0.09881 0.11389 -0.02682 -0.00570 127 3S -1.37219 -2.56844 6.69696 -0.94491 0.26867 128 3PX 0.62708 -0.17296 -0.60201 0.45191 -0.11572 129 3PY -0.22733 0.95388 -0.90142 -0.07393 0.04416 130 3PZ -0.48668 -1.31491 2.80857 -0.31005 -0.10463 131 4XX -0.35445 0.24076 0.59557 -0.26493 -0.57413 132 4YY 0.23122 -0.34681 -0.30777 -0.16584 -0.47187 133 4ZZ 0.18072 -0.07181 -0.09787 -0.19601 -0.56669 134 4XY 0.23414 -0.06749 -0.17381 -0.05605 0.05387 135 4XZ 0.42909 -0.01563 -0.29566 0.04325 0.03359 136 4YZ -0.10323 -0.02360 0.07558 0.01763 0.02001 137 17 C 1S 0.05335 -0.03385 0.12440 -0.04827 -0.13702 138 2S -0.12241 -0.56719 0.80466 0.49271 0.87203 139 2PX 0.37112 0.10129 0.30599 0.04887 0.03486 140 2PY 0.11667 0.10325 0.15102 0.06084 0.02582 141 2PZ -0.13317 -0.09881 -0.11389 -0.02682 -0.00570 142 3S -1.37219 2.56844 -6.69696 -0.94491 0.26867 143 3PX 0.62708 0.17296 0.60201 0.45191 -0.11572 144 3PY 0.22733 0.95388 -0.90142 0.07393 -0.04416 145 3PZ -0.48668 1.31491 -2.80857 -0.31005 -0.10463 146 4XX -0.35445 -0.24076 -0.59557 -0.26493 -0.57413 147 4YY 0.23122 0.34681 0.30777 -0.16584 -0.47187 148 4ZZ 0.18072 0.07181 0.09787 -0.19601 -0.56669 149 4XY -0.23414 -0.06749 -0.17381 0.05605 -0.05387 150 4XZ 0.42909 0.01563 0.29566 0.04325 0.03359 151 4YZ 0.10323 -0.02360 0.07558 -0.01763 -0.02001 152 18 H 1S -0.01655 0.00000 0.00000 0.21502 -0.02057 153 2S -0.08548 0.00000 0.00000 0.01423 -0.02167 154 19 H 1S -0.03911 -0.03322 0.01868 0.06465 0.06635 155 2S -0.00065 -0.36782 0.39869 -0.02001 -0.18639 156 20 H 1S -0.03911 0.03322 -0.01868 0.06465 0.06635 157 2S -0.00065 0.36782 -0.39869 -0.02001 -0.18639 158 21 H 1S -0.10504 0.00000 0.00000 0.22746 -0.00815 159 2S -0.07385 0.00000 0.00000 -0.08178 0.11094 160 22 O 1S -0.00875 0.00746 0.01624 -0.37500 0.03300 161 2S -0.16924 0.26079 -0.68665 -0.40430 -0.00311 162 2PX -0.05997 0.01494 -0.03319 -0.05878 0.03607 163 2PY 0.05104 -0.01029 0.02186 -0.11624 0.02120 164 2PZ 0.02331 0.02660 -0.00314 0.00152 -0.01507 165 3S 0.48735 -1.00484 2.19684 4.64792 -0.30413 166 3PX 1.30756 0.01025 1.80380 0.31503 0.02089 167 3PY -0.39604 -0.36926 0.13276 0.90394 -0.00801 168 3PZ -0.66380 -0.36480 -0.59097 0.02171 0.01893 169 4XX 0.55184 0.03925 0.68888 -1.12297 0.17798 170 4YY -0.43359 -0.20862 -0.21470 -1.14052 0.10779 171 4ZZ -0.08517 0.13507 -0.02239 -1.28752 0.12177 172 4XY 0.56894 0.22500 0.41327 -0.01915 0.04434 173 4XZ -0.23789 -0.13458 -0.21631 -0.09205 -0.05391 174 4YZ -0.34208 -0.22930 -0.22026 0.08788 -0.00400 175 23 O 1S -0.00875 -0.00746 -0.01624 -0.37500 0.03300 176 2S -0.16924 -0.26079 0.68665 -0.40430 -0.00311 177 2PX -0.05997 -0.01494 0.03319 -0.05878 0.03607 178 2PY -0.05104 -0.01029 0.02186 0.11624 -0.02120 179 2PZ 0.02331 -0.02660 0.00314 0.00152 -0.01507 180 3S 0.48735 1.00484 -2.19684 4.64792 -0.30413 181 3PX 1.30756 -0.01025 -1.80380 0.31503 0.02089 182 3PY 0.39604 -0.36926 0.13276 -0.90394 0.00801 183 3PZ -0.66380 0.36480 0.59097 0.02171 0.01893 184 4XX 0.55184 -0.03925 -0.68888 -1.12297 0.17798 185 4YY -0.43359 0.20862 0.21470 -1.14052 0.10779 186 4ZZ -0.08517 -0.13507 0.02239 -1.28752 0.12177 187 4XY -0.56894 0.22500 0.41327 0.01915 -0.04434 188 4XZ -0.23789 0.13458 0.21631 -0.09205 -0.05391 189 4YZ 0.34208 -0.22930 -0.22026 -0.08788 0.00400 181 182 183 184 185 V V V V V Eigenvalues -- 4.21395 4.26807 4.27413 4.41455 4.42803 1 1 C 1S 0.07265 0.02499 0.06846 0.03148 -0.13738 2 2S 0.61879 -0.20804 -0.50308 -0.14144 0.09983 3 2PX 0.04563 -0.00033 0.06693 -0.00415 0.03241 4 2PY -0.04681 0.01229 -0.01848 0.01236 0.08543 5 2PZ 0.08127 0.02483 -0.00608 0.02765 0.00870 6 3S -3.23452 0.05447 -0.24182 -0.12151 1.14603 7 3PX 0.36088 -0.09332 -0.18504 -0.02719 0.06834 8 3PY 1.72026 -0.17709 -0.03020 -0.09901 -0.73104 9 3PZ -0.20887 0.05275 0.06592 -0.20632 -0.12076 10 4XX -0.16082 0.05285 0.33310 0.05453 -0.32643 11 4YY 0.01961 0.11498 0.29508 0.12220 -0.34109 12 4ZZ -0.00034 0.15629 0.29873 0.15381 -0.30100 13 4XY -0.01022 0.01726 -0.06689 -0.02096 -0.05786 14 4XZ 0.00941 -0.01334 -0.10072 -0.02246 -0.05625 15 4YZ -0.02530 -0.05868 -0.00193 -0.05270 0.01474 16 2 H 1S -0.03487 -0.00571 -0.02536 0.00051 0.06420 17 2S -0.37158 0.09815 0.08056 0.09605 0.14537 18 3 C 1S 0.05368 0.12341 -0.28579 0.07155 -0.27205 19 2S -0.73522 -0.68274 1.60901 -0.34186 1.36478 20 2PX -0.02545 -0.03086 0.09155 -0.02387 0.09293 21 2PY -0.08558 0.00861 -0.05702 -0.00153 0.22391 22 2PZ 0.03460 0.01150 -0.04366 0.00944 -0.04315 23 3S 2.13365 -0.34051 1.04466 -0.28043 1.59970 24 3PX -1.25276 0.12157 -0.26638 0.12319 -0.10587 25 3PY -0.94192 0.09897 -0.01207 0.04400 -0.53233 26 3PZ 0.49491 -0.07985 0.09695 -0.06697 -0.00835 27 4XX 0.38306 0.48192 -1.09007 0.27654 -0.98711 28 4YY 0.41466 0.42968 -1.00314 0.23660 -1.23378 29 4ZZ 0.27632 0.44219 -1.11022 0.23774 -1.00543 30 4XY -0.01492 0.01678 0.01038 0.02410 -0.00619 31 4XZ -0.06014 0.02042 0.04096 0.03284 0.00670 32 4YZ 0.02361 0.00298 0.00168 0.00902 0.01826 33 4 H 1S 0.02542 -0.07400 0.12766 -0.03855 0.10731 34 2S 0.48133 0.02744 -0.14987 -0.00394 -0.14269 35 5 C 1S -0.05368 0.12341 -0.28579 0.07155 0.27205 36 2S 0.73522 -0.68274 1.60901 -0.34186 -1.36478 37 2PX 0.02545 -0.03086 0.09155 -0.02387 -0.09293 38 2PY -0.08558 -0.00861 0.05702 0.00153 0.22391 39 2PZ -0.03460 0.01150 -0.04366 0.00944 0.04315 40 3S -2.13365 -0.34051 1.04466 -0.28043 -1.59970 41 3PX 1.25276 0.12157 -0.26638 0.12320 0.10587 42 3PY -0.94192 -0.09897 0.01207 -0.04400 -0.53233 43 3PZ -0.49491 -0.07985 0.09695 -0.06697 0.00835 44 4XX -0.38306 0.48192 -1.09007 0.27654 0.98711 45 4YY -0.41466 0.42968 -1.00314 0.23660 1.23378 46 4ZZ -0.27632 0.44219 -1.11022 0.23774 1.00543 47 4XY -0.01492 -0.01678 -0.01038 -0.02410 -0.00619 48 4XZ 0.06014 0.02042 0.04096 0.03284 -0.00670 49 4YZ 0.02361 -0.00298 -0.00168 -0.00902 0.01826 50 6 H 1S -0.02542 -0.07400 0.12766 -0.03855 -0.10731 51 2S -0.48133 0.02744 -0.14987 -0.00394 0.14269 52 7 C 1S -0.07265 0.02499 0.06846 0.03148 0.13738 53 2S -0.61879 -0.20804 -0.50308 -0.14144 -0.09983 54 2PX -0.04563 -0.00033 0.06693 -0.00415 -0.03241 55 2PY -0.04681 -0.01229 0.01848 -0.01236 0.08543 56 2PZ -0.08127 0.02483 -0.00608 0.02765 -0.00870 57 3S 3.23452 0.05447 -0.24182 -0.12151 -1.14603 58 3PX -0.36088 -0.09332 -0.18504 -0.02719 -0.06834 59 3PY 1.72026 0.17709 0.03020 0.09901 -0.73104 60 3PZ 0.20887 0.05275 0.06592 -0.20632 0.12076 61 4XX 0.16082 0.05285 0.33310 0.05453 0.32643 62 4YY -0.01961 0.11498 0.29508 0.12220 0.34109 63 4ZZ 0.00034 0.15629 0.29873 0.15381 0.30100 64 4XY -0.01022 -0.01726 0.06689 0.02096 -0.05786 65 4XZ -0.00941 -0.01334 -0.10072 -0.02246 0.05625 66 4YZ -0.02530 0.05868 0.00193 0.05270 0.01474 67 8 H 1S 0.03487 -0.00571 -0.02536 0.00051 -0.06420 68 2S 0.37158 0.09815 0.08056 0.09605 -0.14537 69 9 C 1S 0.02284 -0.15777 0.00965 -0.20110 -0.16195 70 2S -0.29409 0.80332 0.06135 0.84934 1.06277 71 2PX 0.05023 -0.01082 0.03358 0.03227 0.03569 72 2PY -0.00151 0.00145 -0.02249 0.02995 0.04908 73 2PZ -0.06770 0.05627 0.00265 0.07048 0.04382 74 3S 1.17204 0.59046 -0.09763 1.13814 0.33741 75 3PX -0.17736 0.02963 -0.15761 -0.16325 -0.30739 76 3PY -0.19297 -0.01481 0.02920 0.02966 0.14164 77 3PZ -0.58937 -0.05059 0.09190 -0.22831 0.23422 78 4XX 0.09283 -0.59381 0.02225 -0.73489 -0.67359 79 4YY 0.15941 -0.52376 0.01573 -0.64134 -0.73498 80 4ZZ 0.18070 -0.61974 -0.03656 -0.72700 -0.64088 81 4XY -0.01629 0.01229 0.00313 -0.00936 0.00940 82 4XZ -0.06317 0.00801 0.04241 0.02088 -0.01946 83 4YZ 0.01360 0.01612 0.01882 0.00301 -0.04489 84 10 H 1S -0.00104 0.03560 0.01446 0.04592 0.11416 85 2S 0.10166 -0.13619 0.05419 -0.07978 -0.13453 86 11 H 1S -0.14426 0.05551 -0.00217 0.03698 0.00833 87 2S 0.06624 -0.11430 -0.11278 -0.29847 -0.28634 88 12 C 1S -0.02284 -0.15777 0.00965 -0.20110 0.16195 89 2S 0.29409 0.80332 0.06135 0.84934 -1.06277 90 2PX -0.05023 -0.01082 0.03358 0.03227 -0.03569 91 2PY -0.00151 -0.00145 0.02249 -0.02995 0.04908 92 2PZ 0.06770 0.05627 0.00265 0.07048 -0.04382 93 3S -1.17204 0.59046 -0.09763 1.13814 -0.33741 94 3PX 0.17736 0.02963 -0.15761 -0.16325 0.30739 95 3PY -0.19297 0.01481 -0.02920 -0.02966 0.14164 96 3PZ 0.58937 -0.05059 0.09190 -0.22831 -0.23422 97 4XX -0.09283 -0.59381 0.02225 -0.73489 0.67359 98 4YY -0.15941 -0.52376 0.01573 -0.64134 0.73498 99 4ZZ -0.18070 -0.61974 -0.03656 -0.72700 0.64088 100 4XY -0.01629 -0.01229 -0.00313 0.00936 0.00940 101 4XZ 0.06317 0.00801 0.04241 0.02088 0.01946 102 4YZ 0.01360 -0.01612 -0.01882 -0.00301 -0.04489 103 13 H 1S 0.00104 0.03560 0.01446 0.04592 -0.11416 104 2S -0.10166 -0.13619 0.05419 -0.07978 0.13453 105 14 H 1S 0.14426 0.05551 -0.00217 0.03698 -0.00833 106 2S -0.06624 -0.11430 -0.11278 -0.29847 0.28634 107 15 C 1S 0.00000 -0.39184 -0.08340 0.25613 0.00000 108 2S 0.00000 2.21146 0.33888 -1.45690 0.00000 109 2PX 0.00000 -0.13943 -0.02003 0.04925 0.00000 110 2PY 0.07646 0.00000 0.00000 0.00000 0.02619 111 2PZ 0.00000 0.12294 0.00557 -0.01250 0.00000 112 3S 0.00000 1.48618 0.84374 -2.20910 0.00000 113 3PX 0.00000 -0.04792 0.22581 -0.26860 0.00000 114 3PY 0.34218 0.00000 0.00000 0.00000 0.23363 115 3PZ 0.00000 0.12195 -0.08448 0.07029 0.00000 116 4XX 0.00000 -1.49496 -0.26227 1.03305 0.00000 117 4YY 0.00000 -1.66647 -0.36086 1.15968 0.00000 118 4ZZ 0.00000 -1.53200 -0.29575 0.95851 0.00000 119 4XY -0.02693 0.00000 0.00000 0.00000 0.00021 120 4XZ 0.00000 0.05726 -0.02502 -0.03687 0.00000 121 4YZ 0.12664 0.00000 0.00000 0.00000 0.03984 122 16 C 1S 0.06138 0.10282 0.19687 0.19188 -0.05255 123 2S -1.29845 -0.38893 -0.93609 -0.94413 0.35571 124 2PX -0.11595 -0.00961 -0.01804 -0.00412 -0.03584 125 2PY -0.04049 -0.04679 0.00125 -0.02989 0.01505 126 2PZ 0.05596 0.04420 0.03743 0.06824 -0.01056 127 3S 4.40042 -0.55712 -0.59675 -1.20054 0.40071 128 3PX -1.06955 0.18095 -0.33276 0.17631 -0.88128 129 3PY -0.74792 0.14313 0.08664 -0.04734 0.09581 130 3PZ 1.85519 -0.33148 0.01571 -0.32481 0.24005 131 4XX 0.63889 0.35654 0.73925 0.79086 -0.21774 132 4YY 0.53380 0.31178 0.63279 0.65658 -0.21962 133 4ZZ 0.47118 0.36006 0.75279 0.72639 -0.22699 134 4XY 0.03429 -0.02864 -0.02973 -0.04247 0.07310 135 4XZ -0.06639 0.03180 -0.05193 -0.02828 0.00754 136 4YZ -0.02738 -0.00830 -0.00310 -0.01570 0.02528 137 17 C 1S -0.06138 0.10282 0.19687 0.19188 0.05255 138 2S 1.29845 -0.38893 -0.93609 -0.94413 -0.35571 139 2PX 0.11595 -0.00961 -0.01804 -0.00412 0.03584 140 2PY -0.04049 0.04679 -0.00125 0.02989 0.01505 141 2PZ -0.05596 0.04420 0.03743 0.06824 0.01056 142 3S -4.40042 -0.55712 -0.59675 -1.20054 -0.40071 143 3PX 1.06955 0.18095 -0.33276 0.17630 0.88128 144 3PY -0.74792 -0.14313 -0.08664 0.04734 0.09581 145 3PZ -1.85519 -0.33148 0.01571 -0.32481 -0.24005 146 4XX -0.63889 0.35654 0.73925 0.79086 0.21774 147 4YY -0.53380 0.31178 0.63279 0.65658 0.21962 148 4ZZ -0.47118 0.36006 0.75279 0.72639 0.22699 149 4XY 0.03429 0.02864 0.02973 0.04247 0.07310 150 4XZ 0.06639 0.03180 -0.05193 -0.02828 -0.00754 151 4YZ -0.02738 0.00830 0.00310 0.01570 0.02528 152 18 H 1S 0.00000 0.11256 -0.00361 -0.01272 0.00000 153 2S 0.00000 -0.38447 -0.06167 0.28832 0.00000 154 19 H 1S -0.12491 -0.07433 -0.06416 -0.06650 0.05020 155 2S 0.41121 -0.02384 0.16526 0.10482 -0.05332 156 20 H 1S 0.12491 -0.07433 -0.06416 -0.06650 -0.05020 157 2S -0.41121 -0.02384 0.16526 0.10482 0.05332 158 21 H 1S 0.00000 0.11911 -0.02370 0.04704 0.00000 159 2S 0.00000 -0.44013 -0.11650 0.40190 0.00000 160 22 O 1S -0.39134 -0.01058 0.06818 -0.17801 -0.16016 161 2S -0.70135 -0.14171 0.10780 -0.20843 -0.26565 162 2PX -0.09056 -0.04993 -0.02004 -0.04344 -0.06323 163 2PY -0.16518 0.03309 0.02011 -0.10298 -0.07271 164 2PZ -0.01021 0.03324 0.00711 -0.01118 0.00948 165 3S 5.58330 0.35181 -0.96201 2.51132 2.21082 166 3PX 1.19793 0.04651 -0.15927 0.18848 0.32347 167 3PY 0.82809 0.27299 -0.14835 0.32706 0.28272 168 3PZ -0.24524 0.05489 0.07764 0.04949 -0.08908 169 4XX -1.03190 -0.04291 0.11037 -0.65714 -0.51140 170 4YY -1.24563 0.19646 0.27869 -0.65203 -0.51686 171 4ZZ -1.39491 -0.06629 0.21389 -0.62532 -0.55820 172 4XY 0.17168 -0.13055 -0.07713 0.04901 0.01628 173 4XZ -0.20135 -0.04112 0.06577 0.10163 -0.03028 174 4YZ -0.03007 0.14373 0.03409 -0.03821 0.00982 175 23 O 1S 0.39134 -0.01058 0.06818 -0.17801 0.16016 176 2S 0.70135 -0.14171 0.10780 -0.20843 0.26565 177 2PX 0.09056 -0.04993 -0.02004 -0.04344 0.06323 178 2PY -0.16518 -0.03309 -0.02011 0.10298 -0.07271 179 2PZ 0.01021 0.03324 0.00711 -0.01118 -0.00948 180 3S -5.58330 0.35181 -0.96201 2.51132 -2.21082 181 3PX -1.19793 0.04651 -0.15927 0.18848 -0.32347 182 3PY 0.82809 -0.27299 0.14835 -0.32706 0.28272 183 3PZ 0.24524 0.05489 0.07764 0.04949 0.08908 184 4XX 1.03190 -0.04291 0.11037 -0.65714 0.51140 185 4YY 1.24563 0.19646 0.27869 -0.65203 0.51686 186 4ZZ 1.39491 -0.06630 0.21389 -0.62532 0.55820 187 4XY 0.17168 0.13055 0.07713 -0.04901 0.01628 188 4XZ 0.20135 -0.04112 0.06577 0.10163 0.03028 189 4YZ -0.03007 -0.14373 -0.03409 0.03821 0.00982 186 187 188 189 V V V V Eigenvalues -- 4.56006 4.56467 4.71280 5.03156 1 1 C 1S -0.31976 0.07145 -0.18357 -0.45664 2 2S 1.60601 -0.08364 0.63284 0.49566 3 2PX 0.02312 -0.03615 0.04940 -0.02743 4 2PY 0.07918 -0.05671 0.10121 0.25414 5 2PZ -0.00503 0.02998 0.04694 -0.09245 6 3S 2.50373 -1.13608 1.44936 8.04293 7 3PX -0.20437 0.00945 0.35641 -0.59858 8 3PY -0.24916 0.71089 -0.50431 -3.16811 9 3PZ 0.10284 0.10870 0.10233 0.15977 10 4XX -1.24632 0.25400 -0.62227 -1.23359 11 4YY -1.20333 0.21388 -0.60740 -1.27221 12 4ZZ -1.25754 0.10155 -0.66865 -1.29036 13 4XY -0.00076 -0.06001 0.01914 0.00575 14 4XZ -0.02806 -0.07698 0.08336 -0.03194 15 4YZ -0.01231 0.04898 0.05786 -0.01143 16 2 H 1S 0.03254 -0.05685 0.05094 0.06660 17 2S -0.30998 -0.13680 -0.02431 0.30501 18 3 C 1S 0.01664 -0.24763 0.02497 0.04514 19 2S -0.17306 0.91953 -0.18116 -0.09934 20 2PX -0.03171 0.09963 0.00771 0.04068 21 2PY 0.02287 0.16012 -0.01093 0.00887 22 2PZ 0.01377 -0.04674 0.01778 -0.04529 23 3S -0.40098 3.62285 -0.74294 -3.82078 24 3PX 0.11559 -1.13695 0.31461 1.68272 25 3PY -0.04973 -1.25647 -0.03818 1.09241 26 3PZ -0.06777 0.58207 -0.14158 -0.83577 27 4XX 0.16048 -0.83973 0.10376 0.18069 28 4YY 0.07191 -1.05412 0.16326 0.12580 29 4ZZ 0.10127 -0.82116 0.12762 0.12399 30 4XY -0.08632 0.05299 -0.07143 -0.06434 31 4XZ -0.02975 -0.00107 -0.06695 0.00045 32 4YZ 0.04847 -0.04042 0.00448 0.04397 33 4 H 1S 0.03136 0.12717 0.00182 -0.05442 34 2S 0.00485 0.23783 -0.01027 -0.45104 35 5 C 1S 0.01664 0.24763 -0.02497 -0.04514 36 2S -0.17306 -0.91953 0.18116 0.09934 37 2PX -0.03171 -0.09963 -0.00771 -0.04068 38 2PY -0.02287 0.16012 -0.01093 0.00887 39 2PZ 0.01377 0.04674 -0.01778 0.04529 40 3S -0.40098 -3.62285 0.74294 3.82078 41 3PX 0.11559 1.13695 -0.31461 -1.68272 42 3PY 0.04972 -1.25647 -0.03818 1.09241 43 3PZ -0.06777 -0.58207 0.14158 0.83577 44 4XX 0.16048 0.83973 -0.10376 -0.18069 45 4YY 0.07191 1.05412 -0.16326 -0.12580 46 4ZZ 0.10127 0.82116 -0.12762 -0.12399 47 4XY 0.08632 0.05299 -0.07143 -0.06434 48 4XZ -0.02975 0.00107 0.06695 -0.00045 49 4YZ -0.04847 -0.04042 0.00448 0.04397 50 6 H 1S 0.03136 -0.12717 -0.00182 0.05442 51 2S 0.00485 -0.23783 0.01027 0.45104 52 7 C 1S -0.31976 -0.07144 0.18357 0.45664 53 2S 1.60601 0.08363 -0.63284 -0.49566 54 2PX 0.02312 0.03615 -0.04940 0.02743 55 2PY -0.07918 -0.05671 0.10121 0.25414 56 2PZ -0.00503 -0.02998 -0.04694 0.09245 57 3S 2.50373 1.13607 -1.44936 -8.04293 58 3PX -0.20437 -0.00945 -0.35641 0.59858 59 3PY 0.24916 0.71089 -0.50431 -3.16811 60 3PZ 0.10284 -0.10870 -0.10233 -0.15977 61 4XX -1.24632 -0.25400 0.62227 1.23359 62 4YY -1.20334 -0.21388 0.60740 1.27221 63 4ZZ -1.25754 -0.10155 0.66865 1.29036 64 4XY 0.00076 -0.06001 0.01914 0.00575 65 4XZ -0.02806 0.07698 -0.08336 0.03194 66 4YZ 0.01231 0.04898 0.05786 -0.01143 67 8 H 1S 0.03254 0.05685 -0.05094 -0.06660 68 2S -0.30998 0.13680 0.02431 -0.30501 69 9 C 1S 0.09482 0.27823 0.21441 0.00926 70 2S -0.49036 -1.22417 -0.70681 -0.02227 71 2PX 0.00564 0.02938 -0.02182 0.00135 72 2PY 0.00497 -0.04519 -0.01091 0.00964 73 2PZ -0.01524 -0.09546 -0.04813 0.17348 74 3S -1.00942 -2.09251 -2.88241 -2.56610 75 3PX -0.02480 -0.32736 0.29436 -0.20010 76 3PY -0.12147 0.35826 0.56359 0.10675 77 3PZ 0.21757 0.10500 0.47718 0.87028 78 4XX 0.35587 0.96984 0.64851 -0.00597 79 4YY 0.31109 1.12402 0.80477 0.01197 80 4ZZ 0.45927 0.96990 0.74317 0.05063 81 4XY 0.01740 0.01788 -0.02388 0.03529 82 4XZ 0.00221 0.01908 -0.03832 0.02024 83 4YZ -0.07639 -0.02880 -0.09401 -0.05895 84 10 H 1S -0.00208 0.03779 0.04799 0.09852 85 2S 0.14636 0.35090 0.05812 0.16629 86 11 H 1S 0.01486 -0.03344 0.08521 0.11630 87 2S 0.09065 0.14164 0.33181 -0.02713 88 12 C 1S 0.09482 -0.27823 -0.21441 -0.00926 89 2S -0.49036 1.22417 0.70681 0.02227 90 2PX 0.00564 -0.02938 0.02182 -0.00135 91 2PY -0.00497 -0.04519 -0.01091 0.00964 92 2PZ -0.01524 0.09546 0.04813 -0.17348 93 3S -1.00942 2.09251 2.88241 2.56610 94 3PX -0.02480 0.32736 -0.29436 0.20010 95 3PY 0.12147 0.35826 0.56359 0.10675 96 3PZ 0.21757 -0.10500 -0.47718 -0.87028 97 4XX 0.35587 -0.96984 -0.64851 0.00597 98 4YY 0.31108 -1.12402 -0.80477 -0.01197 99 4ZZ 0.45927 -0.96990 -0.74317 -0.05063 100 4XY -0.01740 0.01788 -0.02388 0.03529 101 4XZ 0.00221 -0.01908 0.03832 -0.02024 102 4YZ 0.07639 -0.02880 -0.09401 -0.05895 103 13 H 1S -0.00208 -0.03779 -0.04799 -0.09852 104 2S 0.14636 -0.35090 -0.05812 -0.16629 105 14 H 1S 0.01486 0.03344 -0.08521 -0.11630 106 2S 0.09065 -0.14164 -0.33181 0.02713 107 15 C 1S -0.05104 0.00000 0.00000 0.00000 108 2S 0.01985 0.00000 0.00000 0.00000 109 2PX -0.04231 0.00000 0.00000 0.00000 110 2PY 0.00000 -0.02797 0.03164 -0.08520 111 2PZ -0.01110 0.00000 0.00000 0.00000 112 3S 0.67655 0.00000 0.00000 0.00000 113 3PX 0.36802 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.12989 0.14684 -0.02513 115 3PZ 0.04880 0.00000 0.00000 0.00000 116 4XX -0.10452 0.00000 0.00000 0.00000 117 4YY -0.16026 0.00000 0.00000 0.00000 118 4ZZ -0.14178 0.00000 0.00000 0.00000 119 4XY 0.00000 -0.01915 -0.00274 -0.01366 120 4XZ -0.03915 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00372 0.03365 -0.04045 122 16 C 1S 0.16927 0.11934 -0.31675 0.26632 123 2S -0.76575 -0.62082 0.94287 -0.20092 124 2PX -0.01068 0.02973 -0.05281 -0.02740 125 2PY -0.01274 -0.01240 0.02740 0.01514 126 2PZ 0.05776 0.00051 -0.12426 0.03318 127 3S -1.31573 -0.42186 3.76520 -7.52817 128 3PX -0.14716 -0.26935 -0.36014 -0.23682 129 3PY -0.03611 0.09853 -0.84264 1.36714 130 3PZ -0.25816 0.58348 0.97511 -2.23207 131 4XX 0.70710 0.46677 -1.01428 0.65921 132 4YY 0.54021 0.50262 -1.11352 0.74135 133 4ZZ 0.67068 0.46403 -1.01780 0.69374 134 4XY 0.05718 0.00444 0.03926 0.05687 135 4XZ 0.05413 -0.02146 0.04372 0.07892 136 4YZ 0.04043 -0.01305 -0.02646 0.08462 137 17 C 1S 0.16926 -0.11934 0.31675 -0.26632 138 2S -0.76575 0.62082 -0.94287 0.20092 139 2PX -0.01068 -0.02973 0.05281 0.02740 140 2PY 0.01274 -0.01240 0.02740 0.01514 141 2PZ 0.05776 -0.00051 0.12426 -0.03318 142 3S -1.31573 0.42186 -3.76520 7.52817 143 3PX -0.14716 0.26935 0.36014 0.23682 144 3PY 0.03611 0.09853 -0.84264 1.36714 145 3PZ -0.25816 -0.58348 -0.97511 2.23207 146 4XX 0.70710 -0.46677 1.01428 -0.65921 147 4YY 0.54021 -0.50263 1.11352 -0.74135 148 4ZZ 0.67068 -0.46403 1.01780 -0.69374 149 4XY -0.05718 0.00444 0.03926 0.05687 150 4XZ 0.05413 0.02146 -0.04372 -0.07892 151 4YZ -0.04043 -0.01305 -0.02646 0.08462 152 18 H 1S 0.01203 0.00000 0.00000 0.00000 153 2S 0.06788 0.00000 0.00000 0.00000 154 19 H 1S -0.04203 0.05053 0.02660 0.08717 155 2S 0.15008 0.29927 -0.03140 -0.15674 156 20 H 1S -0.04203 -0.05053 -0.02660 -0.08717 157 2S 0.15008 -0.29927 0.03140 0.15674 158 21 H 1S -0.05113 0.00000 0.00000 0.00000 159 2S -0.16551 0.00000 0.00000 0.00000 160 22 O 1S 0.00993 0.01765 -0.11179 0.11637 161 2S 0.03490 -0.01707 -0.21984 0.33672 162 2PX -0.00864 0.01807 -0.05724 0.02485 163 2PY -0.00474 0.02679 -0.04310 0.03847 164 2PZ 0.01911 0.00625 0.01038 0.00943 165 3S -0.10923 -0.03298 2.01950 -2.62256 166 3PX 0.00064 0.15255 0.37954 -0.75503 167 3PY -0.04521 -0.05403 0.23193 -0.37389 168 3PZ -0.06097 -0.06816 -0.00662 0.04822 169 4XX -0.03727 0.13231 -0.40114 0.30653 170 4YY 0.07862 0.05902 -0.37234 0.35688 171 4ZZ 0.00988 0.05196 -0.38189 0.40040 172 4XY -0.03554 0.03796 -0.03563 -0.03443 173 4XZ 0.02528 -0.02942 0.08415 -0.01424 174 4YZ 0.03042 -0.02753 0.02340 -0.03670 175 23 O 1S 0.00993 -0.01765 0.11179 -0.11637 176 2S 0.03490 0.01707 0.21984 -0.33672 177 2PX -0.00864 -0.01807 0.05724 -0.02485 178 2PY 0.00475 0.02679 -0.04310 0.03847 179 2PZ 0.01911 -0.00625 -0.01038 -0.00943 180 3S -0.10923 0.03298 -2.01950 2.62256 181 3PX 0.00064 -0.15255 -0.37954 0.75503 182 3PY 0.04521 -0.05403 0.23193 -0.37389 183 3PZ -0.06097 0.06816 0.00662 -0.04822 184 4XX -0.03727 -0.13231 0.40114 -0.30653 185 4YY 0.07862 -0.05902 0.37234 -0.35688 186 4ZZ 0.00988 -0.05196 0.38189 -0.40040 187 4XY 0.03554 0.03796 -0.03563 -0.03443 188 4XZ 0.02528 0.02942 -0.08415 0.01424 189 4YZ -0.03042 -0.02753 0.02340 -0.03670 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 0.15939 0.00329 0.00384 8 3PY 0.02008 -0.00340 0.01136 0.15884 0.02148 9 3PZ 0.00294 -0.00336 0.01464 -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 H 1S -0.05609 0.10545 0.00615 0.27037 -0.00559 17 2S -0.01378 0.02461 0.01039 0.24018 -0.01040 18 3 C 1S 0.01211 -0.02016 -0.05711 0.02779 0.02907 19 2S -0.02356 0.03691 0.11885 -0.05337 -0.06311 20 2PX 0.05006 -0.09925 -0.19580 0.09790 0.12585 21 2PY -0.02634 0.05850 0.12580 -0.05293 -0.06416 22 2PZ -0.02634 0.05308 0.12681 -0.05239 -0.01451 23 3S 0.02207 0.00063 0.11299 -0.09555 -0.02446 24 3PX -0.00300 -0.01847 -0.07618 0.03890 0.02956 25 3PY -0.00578 0.00514 0.07674 0.00697 -0.04433 26 3PZ 0.00119 0.01022 0.04431 -0.02135 -0.00187 27 4XX -0.00322 0.00608 -0.00295 -0.00678 -0.00629 28 4YY 0.00122 -0.00296 -0.00350 0.01117 0.00190 29 4ZZ 0.00009 -0.00022 -0.00026 -0.00015 0.00805 30 4XY 0.00386 -0.00691 -0.00739 -0.00305 0.00643 31 4XZ 0.00267 -0.00543 -0.00547 0.00522 -0.00392 32 4YZ -0.00200 0.00371 0.00626 0.00158 0.00181 33 4 H 1S 0.01153 -0.02361 -0.04767 -0.00025 0.02426 34 2S 0.01520 -0.02314 -0.08514 -0.00752 0.04789 35 5 C 1S -0.00328 0.00884 0.00935 -0.01232 -0.00516 36 2S 0.00743 -0.01853 -0.02750 0.02714 0.01529 37 2PX -0.00506 0.01248 0.00600 -0.00748 -0.02607 38 2PY 0.01005 -0.03047 -0.03378 0.03467 0.01584 39 2PZ 0.00229 -0.00782 -0.02076 0.00319 -0.02925 40 3S -0.00340 -0.02546 0.01041 0.09581 -0.01375 41 3PX 0.00480 0.00531 -0.02062 -0.00862 -0.00415 42 3PY 0.00154 -0.01621 0.00043 0.04641 -0.01241 43 3PZ -0.00267 -0.00364 -0.00742 0.00385 -0.04001 44 4XX -0.00006 0.00010 0.00061 -0.00021 -0.00022 45 4YY -0.00069 0.00138 0.00279 -0.00288 -0.00157 46 4ZZ -0.00006 0.00017 -0.00037 -0.00006 0.00001 47 4XY 0.00166 -0.00338 -0.00805 0.00495 0.00525 48 4XZ 0.00000 0.00022 -0.00067 0.00000 0.00070 49 4YZ -0.00090 0.00191 0.00510 -0.00269 -0.00069 50 6 H 1S -0.00742 0.01688 0.03258 -0.01824 -0.01784 51 2S -0.01145 0.02095 0.06226 -0.03192 -0.03801 52 7 C 1S -0.00528 0.00597 0.00157 -0.00885 0.00014 53 2S 0.00597 -0.02370 -0.00020 0.02927 -0.00562 54 2PX 0.00157 -0.00020 -0.04579 0.00215 0.00330 55 2PY 0.00885 -0.02927 -0.00215 0.02687 -0.00119 56 2PZ 0.00014 -0.00562 0.00330 0.00119 -0.04949 57 3S 0.03117 -0.01934 -0.02339 0.01288 0.02432 58 3PX 0.00012 -0.00012 -0.03203 0.00062 -0.00516 59 3PY 0.01189 -0.00134 -0.01694 -0.02342 0.01888 60 3PZ 0.00150 -0.00493 0.00700 0.00277 -0.02895 61 4XX -0.00025 -0.00065 -0.00009 0.00168 -0.00019 62 4YY -0.00120 0.00102 0.00013 -0.00181 -0.00021 63 4ZZ -0.00049 -0.00057 0.00052 0.00151 0.00001 64 4XY 0.00018 -0.00033 -0.00202 0.00014 0.00011 65 4XZ -0.00010 0.00010 0.00058 -0.00016 -0.00100 66 4YZ -0.00016 0.00014 0.00034 -0.00004 -0.00171 67 8 H 1S -0.00260 0.00916 -0.00055 -0.00785 0.00095 68 2S -0.00319 0.01547 -0.00351 -0.02259 0.00717 69 9 C 1S 0.01012 -0.01684 0.00444 0.02244 -0.05650 70 2S -0.01894 0.02796 -0.00997 -0.04261 0.11405 71 2PX -0.00257 0.00646 0.00828 -0.00576 0.01932 72 2PY -0.01807 0.03919 -0.00902 -0.02612 0.10246 73 2PZ 0.05795 -0.12443 0.02037 0.10189 -0.28238 74 3S 0.01394 0.00921 -0.01707 -0.07638 0.13171 75 3PX 0.00003 0.00120 0.00663 -0.00188 0.01082 76 3PY -0.00620 0.01202 -0.01039 0.00042 0.04926 77 3PZ 0.00650 -0.03462 -0.00019 0.04348 -0.14951 78 4XX 0.00211 -0.00482 0.00185 0.00119 -0.00734 79 4YY 0.00099 -0.00257 0.00041 0.00939 -0.00378 80 4ZZ -0.00507 0.00991 -0.00191 -0.00725 0.00546 81 4XY -0.00024 0.00038 0.00143 0.00041 0.00075 82 4XZ 0.00058 -0.00112 -0.01081 0.00071 -0.00133 83 4YZ 0.00352 -0.00668 0.00074 -0.00495 -0.00862 84 10 H 1S 0.00784 -0.02083 -0.01371 0.00095 -0.03021 85 2S 0.01103 -0.02469 -0.03168 0.00315 -0.05949 86 11 H 1S 0.00688 -0.01983 0.01691 0.00046 -0.02874 87 2S 0.01274 -0.02778 0.05548 0.00578 -0.05085 88 12 C 1S -0.00213 0.00469 -0.00148 -0.00942 0.00506 89 2S 0.00465 -0.01036 0.00354 0.01852 -0.01621 90 2PX -0.00006 -0.00039 -0.00076 0.00050 0.00011 91 2PY 0.00872 -0.02521 0.00269 0.03599 -0.03447 92 2PZ -0.00357 0.01853 -0.00311 -0.00997 0.02011 93 3S -0.00316 -0.01531 0.01059 0.07190 -0.01790 94 3PX -0.00014 -0.00095 -0.00808 0.00132 -0.00099 95 3PY 0.00489 -0.01712 0.00121 0.04884 -0.02825 96 3PZ 0.00048 0.01076 -0.00098 -0.00727 0.01770 97 4XX -0.00040 0.00114 -0.00029 -0.00053 0.00062 98 4YY -0.00056 0.00070 -0.00016 -0.00142 0.00163 99 4ZZ 0.00004 -0.00092 0.00019 0.00081 -0.00149 100 4XY -0.00003 0.00011 0.00004 -0.00029 0.00046 101 4XZ -0.00009 0.00024 0.00073 -0.00012 0.00051 102 4YZ 0.00133 -0.00308 0.00070 0.00425 -0.00859 103 13 H 1S -0.00287 0.01063 0.00148 -0.00839 0.01857 104 2S -0.00446 0.01308 0.00369 -0.01817 0.02417 105 14 H 1S -0.00239 0.00977 -0.00445 -0.00824 0.01572 106 2S -0.00391 0.01187 -0.01815 -0.01598 0.02059 107 15 C 1S 0.00100 -0.00200 0.00442 0.00068 0.00209 108 2S -0.00221 0.00672 -0.01220 -0.00320 -0.00577 109 2PX -0.00277 0.00753 -0.01169 -0.00241 -0.00720 110 2PY -0.00136 0.00428 -0.01315 0.00408 0.00095 111 2PZ 0.00172 -0.00539 0.01087 0.00327 0.00648 112 3S -0.00413 0.00690 -0.02200 -0.00687 -0.00336 113 3PX -0.00130 0.00119 -0.00258 -0.00046 -0.00263 114 3PY -0.00029 0.00057 -0.00767 -0.00040 0.00305 115 3PZ 0.00345 -0.00713 0.01860 0.00516 0.01014 116 4XX 0.00092 -0.00128 0.00319 0.00066 0.00112 117 4YY 0.00025 -0.00027 -0.00019 0.00018 0.00031 118 4ZZ -0.00081 0.00119 -0.00249 -0.00090 -0.00086 119 4XY 0.00057 -0.00104 0.00284 0.00085 0.00067 120 4XZ 0.00011 -0.00015 -0.00023 -0.00037 0.00016 121 4YZ 0.00081 -0.00133 0.00278 0.00045 0.00110 122 16 C 1S 0.01024 -0.02009 0.05362 0.02237 0.02904 123 2S -0.02111 0.03068 -0.11408 -0.04276 -0.06655 124 2PX -0.04498 0.08939 -0.18312 -0.08836 -0.12836 125 2PY -0.02026 0.04303 -0.10346 -0.02777 -0.05760 126 2PZ -0.03710 0.07391 -0.15681 -0.05676 -0.08310 127 3S 0.01901 0.01533 -0.11847 -0.07242 -0.02482 128 3PX 0.00046 0.00969 -0.05463 -0.03284 -0.06168 129 3PY -0.00603 0.00739 -0.04708 0.00814 -0.03754 130 3PZ -0.00139 0.02341 -0.06787 -0.02491 -0.01505 131 4XX -0.00364 0.00639 0.00358 -0.00503 -0.00845 132 4YY 0.00106 -0.00310 0.00380 0.01019 0.00227 133 4ZZ 0.00054 -0.00136 0.00075 -0.00087 0.01064 134 4XY -0.00298 0.00535 -0.00620 0.00490 -0.00476 135 4XZ -0.00473 0.00874 -0.01161 -0.00543 -0.00046 136 4YZ -0.00183 0.00328 -0.00347 0.00328 -0.00086 137 17 C 1S -0.00238 0.00631 -0.00740 -0.01000 -0.00175 138 2S 0.00640 -0.01146 0.02171 0.01952 0.01103 139 2PX 0.00199 -0.00994 0.00635 0.00660 0.00418 140 2PY 0.01027 -0.02746 0.03211 0.03839 0.02273 141 2PZ 0.00353 -0.01014 0.01751 0.00662 0.00638 142 3S -0.00412 -0.02630 0.02820 0.08007 -0.03245 143 3PX 0.00008 -0.00475 0.00217 0.00338 0.00959 144 3PY 0.00453 -0.01911 0.02202 0.04771 0.00644 145 3PZ -0.00269 -0.00686 0.00805 0.00448 -0.01932 146 4XX -0.00029 0.00023 -0.00063 -0.00026 0.00036 147 4YY -0.00040 0.00039 -0.00089 -0.00089 -0.00093 148 4ZZ -0.00016 0.00041 0.00006 -0.00015 -0.00068 149 4XY -0.00091 0.00179 -0.00519 -0.00369 -0.00338 150 4XZ 0.00020 -0.00108 0.00088 0.00075 -0.00019 151 4YZ -0.00101 0.00190 -0.00521 -0.00246 -0.00303 152 18 H 1S 0.00320 -0.00506 0.01154 0.00225 0.00446 153 2S 0.00611 -0.01072 0.02669 0.00646 0.00899 154 19 H 1S 0.01135 -0.02359 0.02778 0.00189 0.03539 155 2S 0.01649 -0.02755 0.05157 0.00205 0.07632 156 20 H 1S -0.00372 0.01040 -0.01865 -0.00922 -0.01492 157 2S -0.00583 0.01237 -0.02702 -0.01838 -0.02504 158 21 H 1S -0.00264 0.00342 -0.00733 -0.00241 -0.00378 159 2S -0.00628 0.00861 -0.01903 -0.00557 -0.01303 160 22 O 1S -0.00022 -0.00072 0.00075 0.00064 -0.00149 161 2S -0.00067 0.00267 -0.00543 -0.00318 -0.00102 162 2PX -0.00124 0.00965 -0.01137 -0.00835 -0.00301 163 2PY -0.00127 0.00629 -0.00720 -0.00980 -0.00510 164 2PZ 0.00288 -0.00309 0.00683 0.00819 0.00370 165 3S 0.00554 -0.00206 0.00432 -0.00248 0.02785 166 3PX 0.00002 0.00787 -0.01029 -0.00859 0.00453 167 3PY -0.00023 0.00471 -0.00198 -0.00993 -0.00077 168 3PZ 0.00202 -0.00094 0.00362 0.00675 0.00219 169 4XX 0.00006 -0.00003 0.00011 -0.00047 -0.00057 170 4YY -0.00039 0.00048 -0.00091 -0.00040 -0.00150 171 4ZZ -0.00063 0.00064 -0.00220 -0.00101 -0.00190 172 4XY 0.00037 -0.00034 0.00084 0.00087 0.00090 173 4XZ 0.00008 -0.00016 0.00018 0.00024 0.00024 174 4YZ -0.00009 0.00037 -0.00078 -0.00053 -0.00052 175 23 O 1S -0.00203 0.00616 -0.01185 0.00080 0.00126 176 2S 0.00429 -0.01161 0.02483 -0.00259 -0.00003 177 2PX 0.01888 -0.03388 0.07593 0.01342 0.01500 178 2PY 0.00487 -0.01135 0.01303 -0.00477 0.01074 179 2PZ 0.01754 -0.02288 0.04765 0.01895 0.02326 180 3S 0.00656 -0.02607 0.06857 -0.00153 -0.02385 181 3PX 0.01342 -0.02770 0.06533 0.00956 0.00435 182 3PY 0.00391 -0.00751 0.00801 -0.00476 0.01457 183 3PZ 0.01572 -0.02260 0.04741 0.02044 0.02715 184 4XX -0.00087 0.00152 -0.00648 -0.00171 -0.00164 185 4YY -0.00059 0.00149 -0.00095 0.00124 0.00029 186 4ZZ 0.00030 0.00004 0.00123 0.00017 0.00328 187 4XY -0.00077 0.00184 -0.00410 -0.00094 -0.00072 188 4XZ -0.00011 0.00076 -0.00110 -0.00026 -0.00010 189 4YZ -0.00038 0.00040 -0.00050 0.00042 0.00005 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 0.00040 -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 H 1S 0.10705 0.00530 0.09927 -0.00378 -0.00892 17 2S 0.03219 0.00444 0.08312 -0.00321 -0.00724 18 3 C 1S -0.00686 -0.01230 0.01154 0.00604 -0.00364 19 2S 0.02054 0.03084 -0.02425 -0.01640 0.00663 20 2PX -0.11489 -0.07737 0.04438 0.04533 0.00335 21 2PY 0.03209 0.06443 -0.00918 -0.03223 0.00614 22 2PZ 0.06011 0.05434 -0.02359 -0.01016 0.00717 23 3S -0.05100 0.02620 -0.01732 0.00720 0.00750 24 3PX -0.00728 -0.02691 0.00861 0.00471 0.00228 25 3PY -0.00339 0.03342 0.00277 -0.01835 0.00270 26 3PZ 0.00617 0.01916 -0.00598 -0.00293 0.00575 27 4XX 0.00624 -0.00074 -0.00276 -0.00319 0.00029 28 4YY -0.00265 -0.00166 0.00413 0.00098 -0.00030 29 4ZZ -0.00102 0.00085 0.00082 0.00313 -0.00028 30 4XY -0.00935 -0.00372 -0.00062 0.00337 0.00008 31 4XZ -0.00367 -0.00209 0.00151 -0.00186 -0.00013 32 4YZ 0.00351 0.00301 0.00103 0.00132 -0.00056 33 4 H 1S -0.04966 -0.02254 0.00605 0.01017 0.00463 34 2S -0.04539 -0.03500 0.00409 0.01862 0.00244 35 5 C 1S 0.00350 0.00733 -0.00281 -0.00442 0.00054 36 2S -0.01297 -0.01678 0.00901 0.00999 -0.00120 37 2PX 0.04541 0.01629 -0.00697 -0.02697 0.00488 38 2PY -0.02082 -0.03583 -0.00127 0.01667 -0.00160 39 2PZ -0.00425 -0.01672 -0.00747 -0.01880 0.00796 40 3S -0.02000 0.00417 0.03608 -0.00107 -0.00189 41 3PX 0.01882 -0.00575 -0.00707 -0.00997 0.00280 42 3PY -0.00445 -0.00586 0.00692 -0.00466 -0.00083 43 3PZ 0.00598 -0.00485 -0.00502 -0.02352 0.00623 44 4XX 0.00019 0.00139 -0.00028 -0.00041 0.00001 45 4YY 0.00085 0.00052 -0.00067 -0.00027 0.00021 46 4ZZ 0.00012 -0.00002 -0.00001 -0.00050 -0.00002 47 4XY -0.00554 -0.00390 0.00265 0.00240 0.00010 48 4XZ -0.00041 -0.00048 0.00044 0.00070 0.00001 49 4YZ 0.00288 0.00265 -0.00133 -0.00079 0.00034 50 6 H 1S 0.03415 0.02743 -0.00583 -0.01561 0.00071 51 2S 0.04065 0.03878 -0.01541 -0.02428 0.00142 52 7 C 1S 0.03117 0.00012 -0.01189 0.00150 -0.00025 53 2S -0.01934 -0.00012 0.00134 -0.00493 -0.00065 54 2PX -0.02339 -0.03203 0.01694 0.00700 -0.00009 55 2PY -0.01288 -0.00062 -0.02342 -0.00277 -0.00168 56 2PZ 0.02432 -0.00516 -0.01888 -0.02895 -0.00019 57 3S -0.01562 -0.00974 -0.01100 0.00487 -0.00139 58 3PX -0.00974 -0.01998 0.00698 -0.00090 0.00051 59 3PY 0.01100 -0.00698 -0.02661 0.00653 -0.00104 60 3PZ 0.00487 -0.00090 -0.00653 -0.01160 -0.00044 61 4XX -0.00139 0.00051 0.00104 -0.00044 0.00030 62 4YY 0.00013 -0.00013 0.00047 0.00022 -0.00003 63 4ZZ -0.00035 -0.00012 0.00061 0.00022 -0.00018 64 4XY -0.00063 -0.00198 0.00036 0.00003 0.00005 65 4XZ 0.00131 -0.00002 -0.00063 -0.00098 0.00021 66 4YZ 0.00103 0.00014 -0.00024 -0.00191 0.00006 67 8 H 1S -0.00022 -0.00107 0.01398 0.00188 0.00036 68 2S 0.01088 -0.00228 0.00501 0.00617 -0.00030 69 9 C 1S -0.00154 0.00097 0.00992 -0.01140 0.00217 70 2S 0.00836 -0.00150 -0.01701 0.03224 -0.00521 71 2PX -0.00511 0.01574 0.00183 0.01408 -0.00163 72 2PY 0.02468 -0.00436 -0.01202 0.05589 -0.00080 73 2PZ -0.10026 0.00525 0.02272 -0.12381 0.00813 74 3S -0.02290 -0.00299 -0.01732 0.03950 -0.00479 75 3PX -0.00493 0.00781 0.00117 0.00768 -0.00076 76 3PY 0.01337 -0.00459 -0.00613 0.02472 -0.00152 77 3PZ 0.00042 -0.00194 -0.00293 -0.06953 0.00315 78 4XX -0.00480 0.00057 -0.00004 -0.00297 0.00042 79 4YY -0.00180 0.00012 0.00368 -0.00170 -0.00022 80 4ZZ 0.00954 -0.00058 -0.00264 0.00262 -0.00009 81 4XY -0.00007 0.00156 0.00030 0.00069 -0.00008 82 4XZ -0.00113 -0.00377 0.00019 -0.00062 -0.00008 83 4YZ -0.00490 0.00008 -0.00346 -0.00433 0.00036 84 10 H 1S -0.02661 0.00099 -0.00530 -0.01489 0.00032 85 2S -0.02601 -0.00694 -0.00404 -0.02413 0.00230 86 11 H 1S -0.01809 -0.00084 -0.00728 -0.01906 0.00173 87 2S -0.03700 0.01362 0.00096 -0.01976 0.00364 88 12 C 1S 0.00531 -0.00032 -0.00550 0.00372 0.00062 89 2S -0.00622 -0.00056 0.00892 -0.00950 -0.00137 90 2PX 0.00389 -0.01604 -0.00072 -0.00429 -0.00078 91 2PY -0.02350 0.00447 0.01229 -0.03368 -0.00214 92 2PZ -0.01351 0.00113 0.02858 0.02332 0.00283 93 3S -0.01041 0.00190 0.02970 -0.01136 -0.00294 94 3PX 0.00356 -0.01089 -0.00078 -0.00297 -0.00017 95 3PY -0.01283 0.00239 0.01602 -0.02068 -0.00097 96 3PZ -0.00764 0.00082 0.01102 0.01620 0.00097 97 4XX 0.00001 -0.00001 0.00105 0.00138 0.00022 98 4YY 0.00026 0.00008 -0.00025 -0.00021 -0.00021 99 4ZZ 0.00021 0.00000 -0.00109 -0.00064 0.00004 100 4XY -0.00037 0.00093 0.00000 0.00051 0.00001 101 4XZ 0.00059 0.00016 -0.00013 0.00005 -0.00010 102 4YZ -0.00178 0.00015 0.00073 -0.00419 0.00013 103 13 H 1S 0.00359 -0.00743 0.00738 0.01370 0.00034 104 2S 0.00869 -0.00381 0.00013 0.01439 0.00089 105 14 H 1S -0.00128 0.00594 0.00743 0.01668 0.00118 106 2S 0.00481 -0.00041 0.00201 0.01736 0.00161 107 15 C 1S -0.00482 0.00089 0.00019 0.00156 0.00009 108 2S 0.00646 -0.00154 0.00287 -0.00785 0.00002 109 2PX 0.02041 0.00007 -0.00082 -0.01693 -0.00104 110 2PY -0.00054 0.00358 0.01085 -0.00211 -0.00139 111 2PZ 0.00954 0.00744 -0.01141 0.00710 -0.00035 112 3S 0.00706 -0.00630 0.00113 -0.00685 -0.00026 113 3PX -0.00081 0.00034 0.00385 -0.00562 -0.00032 114 3PY -0.01395 -0.00282 0.00624 0.00198 -0.00076 115 3PZ -0.02263 0.00888 0.00782 0.01124 0.00016 116 4XX -0.00781 0.00181 0.00356 0.00160 0.00042 117 4YY -0.00235 -0.00084 0.00081 0.00132 -0.00025 118 4ZZ 0.01021 -0.00073 -0.00482 -0.00256 -0.00013 119 4XY -0.00314 0.00208 0.00166 0.00090 0.00020 120 4XZ -0.00191 -0.00041 0.00026 0.00117 0.00001 121 4YZ -0.00756 0.00060 0.00198 0.00177 0.00019 122 16 C 1S 0.00639 0.00509 0.00310 0.00884 -0.00317 123 2S 0.01245 -0.02568 -0.01528 -0.02323 0.00578 124 2PX 0.09416 -0.08169 -0.04108 -0.05837 -0.00090 125 2PY 0.03998 -0.05125 -0.00883 -0.04554 0.00450 126 2PZ 0.11468 -0.06656 -0.03991 -0.04220 0.00537 127 3S -0.02575 -0.01992 -0.00961 -0.00274 0.00594 128 3PX -0.01108 -0.02162 -0.00474 -0.02076 0.00149 129 3PY 0.01134 -0.02588 -0.00222 -0.02535 0.00190 130 3PZ 0.02301 -0.02624 -0.00795 -0.00800 0.00224 131 4XX 0.01624 0.00095 -0.00595 -0.00585 0.00029 132 4YY -0.00383 0.00108 0.00386 0.00211 -0.00043 133 4ZZ -0.00984 0.00051 0.00375 0.00530 -0.00010 134 4XY 0.00495 -0.00192 0.00288 -0.00308 -0.00026 135 4XZ 0.01340 -0.00509 -0.00449 -0.00153 -0.00048 136 4YZ 0.00372 -0.00266 0.00127 0.00011 0.00000 137 17 C 1S 0.00231 -0.00347 -0.00225 -0.00298 -0.00021 138 2S -0.01533 0.01150 0.00949 0.00837 0.00012 139 2PX 0.00754 0.01144 -0.01434 0.00808 -0.00008 140 2PY -0.04314 0.02548 0.01141 0.03356 -0.00321 141 2PZ -0.01993 0.02759 -0.00951 0.00084 -0.00018 142 3S -0.01390 0.00703 0.02114 -0.00869 0.00126 143 3PX -0.00920 0.00133 0.00218 0.00906 -0.00056 144 3PY -0.02659 0.00967 0.01495 0.01358 -0.00268 145 3PZ -0.00878 0.01256 -0.00272 -0.00975 0.00127 146 4XX -0.00081 -0.00061 -0.00042 -0.00082 -0.00011 147 4YY 0.00016 0.00088 -0.00021 0.00074 0.00014 148 4ZZ 0.00103 -0.00112 0.00050 -0.00085 0.00007 149 4XY 0.00207 -0.00235 -0.00197 -0.00145 -0.00002 150 4XZ 0.00209 0.00072 -0.00216 -0.00011 0.00002 151 4YZ 0.00391 -0.00295 -0.00154 -0.00177 0.00020 152 18 H 1S -0.03261 0.00389 0.01344 0.01039 0.00146 153 2S -0.05536 0.00999 0.02343 0.01635 0.00177 154 19 H 1S -0.07305 0.02040 0.02073 0.01842 0.00004 155 2S -0.08660 0.02620 0.02718 0.03750 -0.00147 156 20 H 1S 0.02114 -0.02172 0.00347 -0.01052 0.00128 157 2S 0.02086 -0.02243 -0.00042 -0.01569 0.00122 158 21 H 1S 0.03671 0.00040 -0.01850 -0.00783 -0.00056 159 2S 0.07220 -0.00580 -0.03553 -0.01814 -0.00108 160 22 O 1S 0.00874 -0.00107 -0.00286 -0.00217 0.00047 161 2S -0.01798 0.00051 0.00529 0.00080 -0.00084 162 2PX -0.01632 -0.00529 0.01816 -0.00942 0.00013 163 2PY -0.01151 -0.01863 0.00215 -0.01402 0.00032 164 2PZ -0.01848 0.00491 0.01794 0.01234 -0.00062 165 3S -0.04312 0.00503 0.01233 0.02557 -0.00318 166 3PX -0.00842 -0.00586 0.01122 -0.00238 -0.00051 167 3PY -0.01166 -0.01248 0.00207 -0.00715 0.00029 168 3PZ -0.01353 0.00170 0.01501 0.00816 -0.00036 169 4XX -0.00092 0.00019 0.00018 -0.00034 0.00017 170 4YY 0.00052 -0.00087 -0.00001 -0.00185 0.00010 171 4ZZ 0.00329 -0.00131 -0.00143 -0.00130 0.00010 172 4XY -0.00170 0.00045 0.00112 0.00031 -0.00008 173 4XZ -0.00036 0.00051 0.00010 0.00020 -0.00002 174 4YZ -0.00028 -0.00028 0.00033 -0.00009 0.00002 175 23 O 1S -0.00403 0.00321 0.00832 -0.00402 -0.00104 176 2S 0.01461 -0.00573 -0.01962 0.00778 0.00235 177 2PX -0.12507 0.04438 0.04531 0.02490 0.01076 178 2PY -0.04996 -0.02773 -0.00738 0.03227 -0.00123 179 2PZ -0.21442 0.01859 0.09370 0.05238 0.00197 180 3S 0.00236 0.00009 -0.02555 0.00991 0.00142 181 3PX -0.09737 0.03412 0.03515 0.01629 0.00644 182 3PY -0.03501 -0.01828 -0.00403 0.02435 -0.00127 183 3PZ -0.16079 0.01916 0.06945 0.04285 0.00192 184 4XX -0.00115 -0.00230 0.00021 -0.00027 0.00046 185 4YY 0.00435 0.00155 0.00065 -0.00204 -0.00005 186 4ZZ -0.00060 0.00063 0.00019 0.00114 -0.00018 187 4XY 0.00471 -0.00314 -0.00187 -0.00099 -0.00040 188 4XZ -0.00139 -0.00070 0.00107 0.00023 -0.00002 189 4YZ 0.00703 -0.00014 -0.00289 -0.00123 -0.00014 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 H 1S 0.01706 -0.00935 0.00076 -0.00008 -0.00108 17 2S 0.01612 -0.00794 0.00068 -0.00028 -0.00071 18 3 C 1S 0.00124 0.00076 0.00380 0.00413 -0.00212 19 2S -0.00251 -0.00225 -0.00733 -0.00795 0.00413 20 2PX 0.00170 0.00092 0.00733 0.00843 -0.00655 21 2PY -0.00921 0.00033 0.00315 -0.00588 -0.00137 22 2PZ -0.00090 -0.00928 -0.00627 0.00268 -0.00085 23 3S -0.00649 0.00131 -0.00649 -0.00799 0.00299 24 3PX 0.00150 -0.00198 0.00248 0.00487 -0.00233 25 3PY -0.00159 -0.00107 -0.00028 -0.00382 0.00048 26 3PZ -0.00086 -0.00570 -0.00268 0.00310 -0.00109 27 4XX -0.00058 -0.00001 0.00034 0.00008 0.00011 28 4YY 0.00076 -0.00023 -0.00001 0.00011 -0.00003 29 4ZZ -0.00007 0.00028 0.00018 0.00018 -0.00037 30 4XY -0.00035 0.00057 0.00027 -0.00003 -0.00013 31 4XZ 0.00037 -0.00008 0.00013 0.00034 0.00014 32 4YZ 0.00019 0.00022 -0.00012 -0.00039 0.00008 33 4 H 1S -0.00418 0.00250 0.00349 -0.00128 -0.00187 34 2S -0.00410 0.00328 0.00492 0.00132 -0.00275 35 5 C 1S -0.00154 0.00049 0.00122 -0.00022 -0.00063 36 2S 0.00362 -0.00093 -0.00231 0.00068 0.00110 37 2PX -0.00165 -0.00338 0.00068 0.00318 -0.00124 38 2PY 0.00698 -0.00184 -0.00623 0.00013 0.00312 39 2PZ 0.00070 -0.00862 -0.00155 0.00637 -0.00100 40 3S 0.00650 -0.00203 -0.00230 -0.00019 0.00154 41 3PX -0.00057 -0.00274 0.00051 0.00282 -0.00103 42 3PY 0.00408 -0.00184 -0.00190 -0.00035 0.00113 43 3PZ 0.00016 -0.00616 -0.00099 0.00442 -0.00023 44 4XX -0.00019 0.00004 0.00027 0.00006 -0.00009 45 4YY -0.00008 -0.00003 -0.00027 -0.00020 0.00015 46 4ZZ -0.00014 0.00009 0.00018 0.00003 -0.00014 47 4XY 0.00019 -0.00004 0.00022 0.00034 -0.00025 48 4XZ 0.00005 0.00000 -0.00004 0.00002 0.00005 49 4YZ -0.00010 -0.00037 -0.00023 0.00014 -0.00008 50 6 H 1S -0.00239 0.00034 0.00108 -0.00053 -0.00044 51 2S -0.00326 0.00000 0.00039 -0.00162 0.00015 52 7 C 1S -0.00120 -0.00049 -0.00018 -0.00010 0.00016 53 2S 0.00102 -0.00057 0.00033 0.00010 -0.00014 54 2PX 0.00013 0.00052 0.00202 0.00058 -0.00034 55 2PY 0.00181 -0.00151 0.00014 0.00016 -0.00004 56 2PZ -0.00021 0.00001 -0.00011 -0.00100 0.00171 57 3S 0.00013 -0.00035 0.00063 0.00131 -0.00103 58 3PX -0.00013 -0.00012 0.00198 -0.00002 -0.00014 59 3PY -0.00047 -0.00061 0.00036 0.00063 -0.00024 60 3PZ 0.00022 0.00022 -0.00003 -0.00098 0.00191 61 4XX -0.00003 -0.00018 -0.00005 0.00021 -0.00006 62 4YY 0.00019 -0.00005 -0.00002 -0.00002 0.00000 63 4ZZ -0.00005 0.00031 0.00001 -0.00020 0.00008 64 4XY 0.00002 -0.00001 -0.00024 0.00008 -0.00001 65 4XZ -0.00002 -0.00020 -0.00008 0.00011 -0.00002 66 4YZ 0.00000 -0.00008 -0.00001 0.00002 -0.00029 67 8 H 1S 0.00021 0.00029 0.00010 -0.00003 -0.00014 68 2S 0.00092 -0.00033 0.00029 -0.00005 -0.00013 69 9 C 1S 0.00162 -0.00584 -0.00023 0.00065 0.00324 70 2S -0.00335 0.01041 0.00057 -0.00120 -0.00626 71 2PX -0.00026 0.00164 -0.00121 0.01120 -0.00072 72 2PY -0.00794 0.00795 -0.00036 -0.00055 0.00528 73 2PZ 0.00261 -0.00376 -0.00090 0.00121 0.00933 74 3S -0.00625 0.01306 0.00059 -0.00184 -0.00695 75 3PX -0.00001 0.00068 -0.00089 0.00531 -0.00035 76 3PY -0.00293 0.00417 0.00010 -0.00032 0.00230 77 3PZ 0.00193 -0.00290 -0.00003 0.00061 0.00509 78 4XX -0.00025 0.00015 -0.00008 -0.00008 0.00047 79 4YY 0.00082 -0.00048 0.00006 -0.00002 -0.00017 80 4ZZ -0.00042 0.00005 0.00004 0.00012 0.00003 81 4XY 0.00004 0.00003 -0.00004 0.00040 -0.00003 82 4XZ -0.00002 0.00016 0.00033 0.00084 0.00003 83 4YZ -0.00041 0.00022 -0.00004 -0.00002 0.00026 84 10 H 1S -0.00285 0.00511 -0.00019 0.00623 0.00201 85 2S -0.00229 0.00172 0.00050 0.00676 0.00311 86 11 H 1S -0.00268 0.00338 -0.00026 -0.00696 0.00211 87 2S -0.00177 -0.00003 -0.00177 -0.00636 0.00316 88 12 C 1S -0.00136 0.00006 -0.00011 0.00029 0.00116 89 2S 0.00286 -0.00053 0.00034 -0.00067 -0.00208 90 2PX 0.00007 0.00065 -0.00006 -0.00101 0.00003 91 2PY 0.00709 -0.00336 0.00060 0.00031 -0.00762 92 2PZ -0.00089 -0.00030 -0.00023 0.00133 0.00135 93 3S 0.00531 -0.00075 0.00012 -0.00147 -0.00257 94 3PX 0.00016 0.00007 0.00001 -0.00016 0.00003 95 3PY 0.00516 -0.00311 0.00032 0.00067 -0.00327 96 3PZ -0.00009 -0.00063 -0.00009 0.00072 0.00068 97 4XX -0.00016 -0.00003 -0.00002 0.00008 0.00027 98 4YY 0.00004 0.00026 0.00004 -0.00006 -0.00032 99 4ZZ -0.00008 -0.00005 0.00000 -0.00001 0.00020 100 4XY -0.00003 0.00001 -0.00006 0.00038 -0.00002 101 4XZ -0.00001 0.00010 0.00001 -0.00012 0.00002 102 4YZ 0.00016 -0.00013 -0.00002 0.00000 0.00022 103 13 H 1S -0.00104 0.00095 -0.00011 -0.00101 0.00122 104 2S -0.00192 0.00083 -0.00012 -0.00109 0.00120 105 14 H 1S -0.00108 0.00021 -0.00004 0.00143 0.00106 106 2S -0.00164 0.00010 0.00016 0.00275 0.00104 107 15 C 1S 0.00026 -0.00019 0.00015 -0.00021 0.00023 108 2S -0.00071 0.00059 -0.00052 0.00085 -0.00051 109 2PX -0.00003 0.00125 -0.00041 0.00087 -0.00017 110 2PY 0.00053 0.00094 0.00063 0.00055 -0.00003 111 2PZ 0.00085 -0.00045 0.00033 -0.00018 0.00028 112 3S -0.00116 0.00103 -0.00070 0.00142 -0.00060 113 3PX -0.00013 0.00070 -0.00059 0.00001 -0.00027 114 3PY -0.00020 0.00087 0.00011 0.00047 -0.00008 115 3PZ 0.00052 0.00008 -0.00024 -0.00048 -0.00010 116 4XX -0.00008 -0.00008 -0.00011 -0.00021 -0.00009 117 4YY 0.00011 0.00007 0.00010 0.00005 0.00007 118 4ZZ 0.00001 -0.00006 0.00008 0.00011 0.00002 119 4XY 0.00004 -0.00009 -0.00003 -0.00011 -0.00001 120 4XZ -0.00005 -0.00002 0.00002 0.00002 0.00000 121 4YZ -0.00009 -0.00006 -0.00013 -0.00003 -0.00003 122 16 C 1S 0.00110 -0.00072 -0.00266 -0.00468 -0.00177 123 2S -0.00312 -0.00006 0.00572 0.00944 0.00360 124 2PX -0.00441 -0.00088 0.00554 0.00819 0.00449 125 2PY -0.00806 0.00251 -0.00403 0.00622 -0.00264 126 2PZ -0.00084 -0.00862 0.00617 0.00150 0.00257 127 3S -0.00524 0.00101 0.00602 0.01040 0.00242 128 3PX -0.00252 0.00042 0.00176 0.00321 0.00253 129 3PY -0.00212 -0.00007 -0.00159 0.00354 -0.00081 130 3PZ -0.00104 -0.00283 0.00280 0.00111 0.00016 131 4XX -0.00024 -0.00036 -0.00027 -0.00045 0.00017 132 4YY 0.00088 -0.00036 0.00017 -0.00016 0.00006 133 4ZZ -0.00038 0.00067 -0.00027 0.00015 -0.00048 134 4XY 0.00030 -0.00016 0.00018 0.00025 0.00008 135 4XZ -0.00016 0.00004 0.00038 0.00046 0.00004 136 4YZ 0.00026 -0.00036 0.00013 -0.00011 0.00002 137 17 C 1S -0.00124 0.00096 -0.00086 -0.00014 -0.00058 138 2S 0.00282 -0.00190 0.00139 0.00012 0.00089 139 2PX 0.00096 -0.00180 0.00102 0.00105 0.00069 140 2PY 0.00725 -0.00215 0.00615 -0.00108 0.00369 141 2PZ 0.00077 -0.00130 0.00030 0.00023 0.00034 142 3S 0.00599 -0.00530 0.00177 0.00006 0.00194 143 3PX 0.00016 0.00045 0.00035 -0.00038 0.00038 144 3PY 0.00467 -0.00092 0.00220 -0.00102 0.00146 145 3PZ 0.00007 -0.00120 0.00043 0.00014 0.00046 146 4XX -0.00020 0.00017 -0.00021 -0.00004 -0.00011 147 4YY 0.00014 -0.00013 0.00034 0.00020 0.00021 148 4ZZ -0.00018 0.00012 -0.00022 -0.00007 -0.00018 149 4XY -0.00020 0.00004 0.00014 0.00016 0.00013 150 4XZ 0.00010 -0.00022 0.00008 0.00005 0.00005 151 4YZ -0.00008 -0.00023 0.00017 0.00009 0.00005 152 18 H 1S -0.00049 -0.00037 -0.00043 -0.00077 -0.00034 153 2S -0.00019 -0.00024 -0.00079 -0.00167 -0.00041 154 19 H 1S -0.00317 0.00628 -0.00255 0.00376 -0.00160 155 2S -0.00284 0.00663 -0.00326 0.00044 -0.00314 156 20 H 1S -0.00131 0.00023 -0.00084 0.00026 -0.00059 157 2S -0.00220 0.00092 -0.00058 -0.00003 -0.00056 158 21 H 1S 0.00024 -0.00021 0.00027 0.00046 0.00020 159 2S 0.00048 -0.00082 0.00098 0.00052 0.00064 160 22 O 1S 0.00003 -0.00029 0.00005 0.00007 -0.00002 161 2S -0.00033 0.00055 -0.00022 0.00014 0.00000 162 2PX -0.00164 0.00261 -0.00162 -0.00053 -0.00111 163 2PY -0.00187 0.00145 -0.00190 0.00071 -0.00077 164 2PZ 0.00108 0.00098 0.00033 -0.00077 -0.00003 165 3S 0.00028 0.00222 0.00046 -0.00081 0.00043 166 3PX -0.00123 0.00236 -0.00107 -0.00051 -0.00076 167 3PY -0.00164 0.00124 -0.00159 0.00035 -0.00062 168 3PZ 0.00077 0.00068 0.00020 -0.00049 -0.00014 169 4XX -0.00009 -0.00007 -0.00007 0.00004 -0.00006 170 4YY -0.00008 -0.00001 -0.00008 0.00009 -0.00005 171 4ZZ -0.00009 -0.00006 0.00003 0.00010 -0.00002 172 4XY 0.00013 0.00004 0.00004 -0.00008 0.00002 173 4XZ 0.00001 0.00002 0.00001 0.00001 0.00000 174 4YZ -0.00007 0.00006 -0.00004 0.00003 -0.00004 175 23 O 1S -0.00004 0.00024 0.00008 0.00037 -0.00030 176 2S 0.00011 -0.00052 -0.00045 -0.00080 0.00033 177 2PX -0.00230 -0.00259 -0.00318 -0.00269 -0.00129 178 2PY -0.00009 -0.00015 -0.00002 0.00018 0.00070 179 2PZ -0.00015 0.00050 -0.00149 -0.00089 -0.00040 180 3S 0.00111 -0.00067 -0.00097 -0.00331 0.00233 181 3PX -0.00150 -0.00103 -0.00273 -0.00254 -0.00051 182 3PY 0.00008 0.00012 0.00018 0.00006 0.00032 183 3PZ 0.00007 0.00027 -0.00146 -0.00085 -0.00070 184 4XX -0.00024 -0.00014 0.00015 0.00037 -0.00002 185 4YY 0.00010 -0.00004 -0.00001 0.00003 -0.00012 186 4ZZ -0.00006 0.00017 -0.00011 0.00005 -0.00017 187 4XY -0.00008 0.00017 -0.00001 0.00018 -0.00004 188 4XZ 0.00002 -0.00011 0.00003 -0.00012 -0.00001 189 4YZ 0.00012 -0.00004 0.00010 -0.00003 0.00004 16 17 18 19 20 16 2 H 1S 0.21819 17 2S 0.17494 0.16159 18 3 C 1S 0.00890 0.00911 2.05399 19 2S -0.01774 -0.01736 -0.06274 0.32469 20 2PX 0.01759 0.02912 -0.00266 -0.00112 0.38944 21 2PY -0.03275 -0.05998 0.00303 -0.00582 0.00526 22 2PZ -0.01020 -0.01689 0.00125 0.00232 -0.02647 23 3S -0.06392 -0.05682 -0.17163 0.26593 0.00433 24 3PX 0.01713 0.01818 0.00291 0.00557 0.15541 25 3PY 0.00175 -0.00305 -0.00439 0.02373 -0.01484 26 3PZ -0.00985 -0.01093 -0.00086 -0.00242 0.04229 27 4XX -0.00300 -0.00465 -0.01737 -0.00269 -0.00046 28 4YY 0.00670 0.00698 -0.01751 -0.00161 0.00371 29 4ZZ -0.00057 -0.00099 -0.01249 -0.01264 0.00009 30 4XY -0.00499 -0.00307 -0.00233 0.00445 0.01119 31 4XZ 0.00188 0.00313 0.00372 -0.00758 -0.00067 32 4YZ 0.00258 0.00152 0.00113 -0.00230 -0.01235 33 4 H 1S -0.02042 -0.02128 -0.06201 0.11618 0.19311 34 2S -0.02513 -0.02619 -0.01602 0.03021 0.17512 35 5 C 1S -0.00794 -0.01070 0.01976 -0.03904 -0.00110 36 2S 0.01690 0.02254 -0.03904 0.06663 0.00767 37 2PX -0.00172 -0.01004 -0.00110 0.00767 0.08676 38 2PY 0.02937 0.05364 -0.08548 0.17158 0.00906 39 2PZ 0.00057 0.00616 0.00032 -0.00101 0.11611 40 3S 0.05753 0.05641 0.00061 0.02730 -0.01911 41 3PX -0.00349 -0.00412 -0.00324 0.00159 0.06791 42 3PY 0.03075 0.03882 -0.01202 0.04230 0.00062 43 3PZ 0.00152 0.00255 0.00112 0.00200 0.07800 44 4XX -0.00071 -0.00118 0.00337 -0.00756 0.00072 45 4YY -0.00103 -0.00095 -0.00601 0.01075 -0.00072 46 4ZZ -0.00037 -0.00067 0.00258 -0.00559 0.00049 47 4XY 0.00167 0.00210 -0.00026 -0.00001 0.01445 48 4XZ 0.00023 0.00028 -0.00067 0.00160 0.00060 49 4YZ -0.00093 -0.00125 0.00016 0.00003 0.00013 50 6 H 1S -0.00964 -0.02043 0.01310 -0.02680 -0.01741 51 2S -0.01680 -0.02606 0.01608 -0.02719 -0.04658 52 7 C 1S -0.00260 -0.00319 -0.00328 0.00743 -0.00506 53 2S 0.00916 0.01547 0.00884 -0.01853 0.01248 54 2PX -0.00055 -0.00351 0.00935 -0.02750 0.00600 55 2PY 0.00785 0.02259 0.01232 -0.02714 0.00748 56 2PZ 0.00095 0.00717 -0.00516 0.01529 -0.02607 57 3S -0.00022 0.01088 0.00350 -0.01297 0.04541 58 3PX -0.00107 -0.00228 0.00733 -0.01678 0.01629 59 3PY -0.01398 -0.00501 0.00281 -0.00901 0.00697 60 3PZ 0.00188 0.00617 -0.00442 0.00999 -0.02697 61 4XX 0.00036 -0.00030 0.00054 -0.00120 0.00488 62 4YY 0.00021 0.00092 -0.00154 0.00362 -0.00165 63 4ZZ 0.00029 -0.00033 0.00049 -0.00093 -0.00338 64 4XY -0.00010 -0.00029 -0.00122 0.00231 -0.00068 65 4XZ -0.00003 -0.00005 -0.00022 0.00068 0.00318 66 4YZ 0.00014 0.00013 0.00063 -0.00110 0.00124 67 8 H 1S 0.00069 -0.00193 -0.00794 0.01690 -0.00172 68 2S -0.00193 -0.00005 -0.01070 0.02254 -0.01004 69 9 C 1S 0.00909 0.00932 -0.00286 0.00491 -0.00394 70 2S -0.01899 -0.01884 0.00451 -0.01372 0.01096 71 2PX -0.00247 -0.00454 0.00719 -0.01974 0.01276 72 2PY -0.02699 -0.05316 0.00107 -0.00356 0.00155 73 2PZ 0.02324 0.04899 -0.00927 0.02515 -0.03431 74 3S -0.05104 -0.04957 0.01127 -0.01691 0.00807 75 3PX -0.00104 -0.00111 0.00673 -0.00961 0.00504 76 3PY -0.00614 -0.01690 0.00114 -0.00664 0.00257 77 3PZ 0.01939 0.02845 -0.00894 0.01631 -0.03118 78 4XX -0.00157 -0.00084 -0.00105 0.00171 -0.00107 79 4YY 0.00623 0.00688 0.00023 -0.00101 0.00129 80 4ZZ -0.00179 -0.00434 -0.00040 0.00032 -0.00213 81 4XY 0.00042 0.00031 0.00024 -0.00067 0.00010 82 4XZ -0.00017 -0.00005 0.00167 -0.00388 0.00559 83 4YZ -0.00551 -0.00302 -0.00024 0.00091 -0.00289 84 10 H 1S -0.01311 -0.01041 0.00362 -0.00996 0.00479 85 2S -0.01254 -0.00952 0.00392 -0.00964 0.01946 86 11 H 1S -0.01155 -0.00804 -0.00778 0.01910 -0.02452 87 2S -0.00962 -0.00362 -0.01010 0.02765 -0.03613 88 12 C 1S -0.00704 -0.00832 -0.00191 0.00372 0.00216 89 2S 0.01404 0.01802 0.00368 -0.00597 -0.00780 90 2PX 0.00053 0.00081 0.00113 -0.00319 -0.00813 91 2PY 0.03513 0.05862 0.00363 -0.00781 0.01989 92 2PZ -0.00453 -0.02083 -0.00519 0.00797 0.01741 93 3S 0.04543 0.04394 0.00679 -0.01569 -0.01125 94 3PX 0.00092 0.00111 -0.00107 -0.00030 0.00198 95 3PY 0.03582 0.04596 0.00238 -0.00678 0.02261 96 3PZ -0.00186 -0.00676 -0.00344 0.00583 0.00896 97 4XX -0.00063 -0.00190 -0.00032 0.00050 0.00081 98 4YY -0.00006 0.00051 -0.00019 0.00030 -0.00059 99 4ZZ -0.00017 0.00002 0.00044 -0.00070 -0.00032 100 4XY -0.00023 -0.00030 -0.00002 -0.00021 0.00096 101 4XZ 0.00003 -0.00004 -0.00005 0.00021 -0.00115 102 4YZ 0.00184 0.00262 -0.00021 0.00089 -0.00135 103 13 H 1S -0.00589 -0.01547 -0.00052 0.00081 -0.00547 104 2S -0.01208 -0.02102 -0.00083 0.00162 0.00292 105 14 H 1S -0.00652 -0.01580 -0.00036 0.00001 0.00870 106 2S -0.01109 -0.02033 0.00013 -0.00263 0.02490 107 15 C 1S 0.00073 0.00353 -0.00033 0.00022 -0.00127 108 2S -0.00276 -0.01131 0.00094 -0.00182 0.00458 109 2PX -0.00011 -0.00830 0.00176 -0.00336 0.00675 110 2PY 0.00447 -0.00241 0.00325 -0.00535 0.00857 111 2PZ 0.00364 0.01294 0.00007 0.00034 -0.00475 112 3S -0.00574 -0.01507 0.00114 -0.00173 0.00627 113 3PX -0.00090 -0.00509 -0.00079 0.00128 -0.00098 114 3PY -0.00105 -0.00195 0.00158 -0.00366 0.00613 115 3PZ 0.00169 0.00515 -0.00090 0.00153 -0.00805 116 4XX -0.00050 -0.00103 -0.00051 0.00112 -0.00221 117 4YY 0.00032 0.00102 0.00036 -0.00095 0.00174 118 4ZZ 0.00020 0.00058 0.00017 -0.00024 0.00072 119 4XY 0.00019 0.00010 -0.00013 0.00066 -0.00062 120 4XZ -0.00032 0.00005 0.00008 -0.00028 0.00060 121 4YZ -0.00055 0.00021 -0.00028 0.00035 -0.00029 122 16 C 1S 0.00803 0.01086 -0.00392 0.00657 -0.01416 123 2S -0.01790 -0.02003 0.00751 -0.01603 0.03444 124 2PX -0.02713 -0.04118 0.00801 -0.02325 0.02212 125 2PY -0.02593 -0.05931 0.00324 -0.00752 0.01292 126 2PZ -0.00712 -0.01713 0.00350 -0.00504 0.01519 127 3S -0.04485 -0.04572 0.01321 -0.02471 0.07866 128 3PX -0.02038 -0.02158 0.00762 -0.00710 -0.00376 129 3PY -0.00085 -0.01064 0.00249 -0.00772 0.02094 130 3PZ -0.00886 -0.01394 0.00184 -0.00857 0.02976 131 4XX -0.00091 -0.00252 -0.00216 0.00451 -0.01137 132 4YY 0.00662 0.00807 0.00031 -0.00124 0.00408 133 4ZZ -0.00235 -0.00336 0.00044 -0.00170 0.00468 134 4XY 0.00498 0.00239 0.00042 -0.00099 0.00144 135 4XZ -0.00026 -0.00171 0.00116 -0.00240 0.00351 136 4YZ 0.00339 0.00252 -0.00004 -0.00011 0.00003 137 17 C 1S -0.00686 -0.00969 -0.00168 0.00294 -0.01059 138 2S 0.01345 0.01909 0.00267 -0.00444 0.02341 139 2PX 0.00353 0.01126 0.00576 -0.01037 0.03006 140 2PY 0.03466 0.06570 0.00357 -0.00849 0.00865 141 2PZ 0.00251 0.01302 0.00137 -0.00048 0.01259 142 3S 0.04888 0.05777 0.00681 -0.01184 0.04292 143 3PX -0.00005 0.00044 0.00140 -0.00554 0.00596 144 3PY 0.03218 0.04612 0.00273 -0.00758 -0.00095 145 3PZ 0.00061 0.00379 0.00395 -0.00339 0.00372 146 4XX -0.00084 -0.00114 0.00021 -0.00060 -0.00207 147 4YY 0.00041 0.00134 -0.00014 0.00045 0.00134 148 4ZZ -0.00056 -0.00181 -0.00015 0.00029 -0.00020 149 4XY -0.00177 -0.00169 0.00003 -0.00053 -0.00069 150 4XZ 0.00049 0.00162 0.00044 -0.00051 0.00218 151 4YZ -0.00090 -0.00130 0.00028 -0.00055 0.00079 152 18 H 1S -0.00241 -0.00353 -0.00206 0.00422 -0.00883 153 2S -0.00154 -0.00168 -0.00382 0.00747 -0.01736 154 19 H 1S -0.01629 -0.01948 0.00207 -0.00664 0.01538 155 2S -0.01795 -0.02112 0.00134 -0.00536 0.01006 156 20 H 1S -0.00622 -0.01824 -0.00016 0.00007 -0.00104 157 2S -0.01246 -0.02491 0.00076 -0.00152 -0.01463 158 21 H 1S 0.00142 0.00404 0.00087 -0.00076 0.00176 159 2S 0.00336 0.00884 0.00145 -0.00189 0.00649 160 22 O 1S 0.00023 -0.00077 -0.00024 0.00111 0.00127 161 2S -0.00182 -0.00013 0.00092 -0.00320 -0.00126 162 2PX -0.00875 -0.02469 -0.00243 0.00346 -0.02313 163 2PY -0.01135 -0.01730 -0.00231 0.00158 -0.00439 164 2PZ 0.00543 -0.00037 -0.00027 -0.00156 -0.00190 165 3S -0.00102 0.00655 0.00043 -0.00555 -0.01050 166 3PX -0.00743 -0.01886 -0.00239 0.00261 -0.01937 167 3PY -0.01042 -0.01470 -0.00202 0.00219 -0.00639 168 3PZ 0.00472 -0.00033 -0.00035 -0.00074 0.00025 169 4XX -0.00054 -0.00078 -0.00004 0.00019 0.00069 170 4YY -0.00042 -0.00098 0.00003 -0.00001 0.00040 171 4ZZ -0.00047 -0.00064 0.00027 -0.00046 0.00072 172 4XY 0.00061 0.00065 -0.00008 0.00010 -0.00067 173 4XZ 0.00011 0.00008 0.00003 -0.00007 0.00037 174 4YZ -0.00042 -0.00094 0.00002 -0.00016 0.00014 175 23 O 1S 0.00172 -0.00532 0.00129 -0.00334 0.00786 176 2S -0.00395 0.01031 -0.00361 0.00747 -0.01419 177 2PX -0.01257 -0.01449 -0.01063 0.02737 -0.04397 178 2PY -0.00546 0.02173 -0.00086 -0.00524 0.00445 179 2PZ -0.00302 -0.00420 -0.00099 -0.00132 0.00185 180 3S -0.00380 0.02418 -0.00374 0.01798 -0.06140 181 3PX -0.00974 -0.01041 -0.00721 0.02157 -0.04381 182 3PY -0.00420 0.01408 -0.00040 -0.00458 0.00854 183 3PZ -0.00007 0.00059 -0.00208 0.00061 0.00325 184 4XX -0.00110 -0.00164 0.00008 -0.00081 0.00286 185 4YY 0.00128 -0.00067 -0.00032 -0.00013 0.00122 186 4ZZ -0.00011 -0.00030 -0.00026 -0.00067 0.00185 187 4XY -0.00011 -0.00039 0.00039 -0.00135 0.00209 188 4XZ 0.00006 -0.00028 -0.00007 -0.00009 0.00035 189 4YZ 0.00090 0.00125 0.00005 0.00011 -0.00024 21 22 23 24 25 21 2PY 0.42584 22 2PZ -0.00358 0.35073 23 3S 0.02339 -0.00598 0.27551 24 3PX -0.00884 0.04144 -0.01156 0.07833 25 3PY 0.13742 0.00297 0.01846 -0.00832 0.05822 26 3PZ 0.00239 0.21445 0.00072 0.04665 0.00033 27 4XX 0.01452 -0.00068 -0.00044 -0.00008 0.00361 28 4YY -0.01152 -0.00164 -0.00254 0.00138 -0.00281 29 4ZZ 0.00391 0.00081 -0.00856 -0.00048 -0.00002 30 4XY 0.00342 -0.01229 0.00632 0.00185 0.00037 31 4XZ -0.00847 -0.00070 -0.00738 -0.00002 -0.00265 32 4YZ -0.00178 -0.00676 -0.00222 -0.00613 -0.00023 33 4 H 1S 0.14939 -0.09748 0.11509 0.06152 0.04591 34 2S 0.12964 -0.08743 0.04511 0.05296 0.02970 35 5 C 1S 0.08548 0.00032 0.00061 -0.00324 0.01202 36 2S -0.17158 -0.00101 0.02730 0.00159 -0.04230 37 2PX -0.00906 0.11611 -0.01911 0.06791 -0.00062 38 2PY -0.31371 -0.00436 0.12846 0.01780 -0.08914 39 2PZ 0.00436 0.25810 -0.00377 0.08451 0.00057 40 3S -0.12846 -0.00377 -0.02029 -0.00677 -0.01640 41 3PX -0.01780 0.08451 -0.00677 0.04524 -0.00846 42 3PY -0.08914 -0.00057 0.01640 0.00846 -0.01709 43 3PZ 0.00846 0.18123 -0.00606 0.06184 0.00389 44 4XX 0.01116 0.00038 -0.00723 0.00026 0.00365 45 4YY -0.00494 0.00058 0.01049 0.00007 -0.00168 46 4ZZ 0.00813 -0.00123 -0.00399 -0.00009 0.00227 47 4XY 0.00082 0.00011 0.00246 0.00537 -0.00119 48 4XZ -0.00262 0.00022 0.00289 0.00035 -0.00158 49 4YZ -0.00038 0.01450 -0.00142 0.00253 0.00031 50 6 H 1S 0.04208 0.00916 -0.04529 -0.00279 0.02015 51 2S 0.07988 0.02215 -0.04360 -0.01104 0.03482 52 7 C 1S -0.01005 0.00229 -0.00340 0.00480 -0.00154 53 2S 0.03047 -0.00782 -0.02546 0.00531 0.01621 54 2PX 0.03378 -0.02076 0.01041 -0.02062 -0.00043 55 2PY 0.03467 -0.00319 -0.09581 0.00862 0.04641 56 2PZ -0.01584 -0.02925 -0.01375 -0.00415 0.01241 57 3S 0.02082 -0.00425 -0.02000 0.01882 0.00445 58 3PX 0.03583 -0.01672 0.00417 -0.00575 0.00586 59 3PY -0.00127 0.00747 -0.03608 0.00707 0.00692 60 3PZ -0.01667 -0.01880 -0.00107 -0.00997 0.00466 61 4XX 0.00160 0.00796 -0.00189 0.00280 0.00083 62 4YY -0.00698 0.00070 0.00650 -0.00057 -0.00408 63 4ZZ 0.00184 -0.00862 -0.00203 -0.00274 0.00184 64 4XY -0.00623 0.00155 0.00230 -0.00051 -0.00190 65 4XZ -0.00013 0.00637 -0.00019 0.00282 0.00035 66 4YZ 0.00312 0.00100 -0.00154 0.00103 0.00113 67 8 H 1S -0.02937 0.00057 0.05753 -0.00349 -0.03075 68 2S -0.05364 0.00616 0.05641 -0.00412 -0.03882 69 9 C 1S 0.00194 0.01042 0.00839 -0.00318 0.00113 70 2S -0.00488 -0.02665 -0.00539 -0.00001 -0.00898 71 2PX -0.00917 -0.01297 -0.02893 0.01281 -0.02071 72 2PY 0.00198 -0.00268 0.00562 -0.00754 0.00153 73 2PZ 0.00677 0.01257 0.00290 -0.00237 0.03506 74 3S 0.00016 -0.06511 0.01165 -0.01143 -0.01491 75 3PX -0.01306 0.00290 -0.01327 0.00630 -0.01216 76 3PY 0.00009 -0.02277 -0.01025 -0.00392 0.00265 77 3PZ -0.00306 0.01015 -0.00815 -0.00007 0.01372 78 4XX 0.00097 0.00208 0.00165 -0.00022 0.00175 79 4YY -0.00139 -0.00355 -0.00237 0.00038 0.00018 80 4ZZ 0.00212 0.00211 0.00058 -0.00050 -0.00081 81 4XY 0.00030 -0.00027 -0.00115 0.00051 -0.00075 82 4XZ -0.00301 -0.00749 -0.00419 0.00208 -0.00245 83 4YZ 0.00141 -0.00075 -0.00018 -0.00085 0.00186 84 10 H 1S -0.00458 -0.02002 -0.01807 0.00667 -0.00324 85 2S 0.00110 -0.00759 -0.01877 0.01466 -0.00113 86 11 H 1S 0.01325 0.01590 0.02228 -0.01307 0.02351 87 2S 0.01877 0.05425 0.03300 -0.01583 0.02964 88 12 C 1S -0.00181 0.01473 0.00367 0.00351 -0.00167 89 2S 0.00423 -0.03305 -0.01587 -0.00533 0.00777 90 2PX 0.00456 -0.02088 -0.00202 -0.01182 0.01018 91 2PY -0.00818 0.00039 -0.01739 0.01509 -0.00490 92 2PZ -0.01304 0.05454 0.05674 0.00183 -0.02801 93 3S 0.01141 -0.07430 -0.03267 -0.01322 0.01648 94 3PX -0.00526 -0.00606 -0.00128 -0.00143 0.00203 95 3PY -0.00458 0.01043 -0.01654 0.01529 -0.00002 96 3PZ -0.01291 0.03048 0.02780 0.00122 -0.01597 97 4XX -0.00002 0.00314 0.00228 0.00014 -0.00076 98 4YY -0.00139 -0.00208 0.00139 -0.00039 -0.00137 99 4ZZ 0.00223 -0.00034 -0.00255 0.00010 0.00190 100 4XY -0.00104 0.00102 -0.00070 0.00108 -0.00107 101 4XZ -0.00043 -0.00305 -0.00021 -0.00075 0.00030 102 4YZ -0.00028 -0.00108 -0.00021 -0.00007 0.00099 103 13 H 1S 0.00258 -0.00345 0.01513 -0.01064 0.00083 104 2S 0.00739 0.01825 0.01419 -0.00283 0.00167 105 14 H 1S -0.00134 0.02059 0.01201 0.00478 -0.01096 106 2S -0.00356 0.03953 0.00982 0.01520 -0.01482 107 15 C 1S 0.00138 -0.00008 0.00294 -0.00201 0.00102 108 2S -0.00076 0.00212 -0.00679 0.00405 -0.00317 109 2PX -0.00272 0.00193 -0.01867 0.00882 -0.00791 110 2PY -0.00410 -0.00691 -0.02007 0.01209 -0.00373 111 2PZ 0.00064 -0.00843 -0.00643 -0.00182 -0.00068 112 3S -0.01145 -0.00355 -0.00698 0.00410 -0.00691 113 3PX -0.00584 0.00095 -0.00146 0.00038 -0.00359 114 3PY -0.00228 -0.00327 0.00220 -0.00048 -0.00362 115 3PZ 0.00166 -0.00582 0.00814 -0.00785 0.00246 116 4XX 0.00111 -0.00006 0.00401 -0.00227 0.00133 117 4YY -0.00033 0.00072 0.00021 0.00061 -0.00003 118 4ZZ -0.00013 -0.00054 -0.00434 0.00182 -0.00098 119 4XY 0.00043 0.00103 -0.00108 0.00060 0.00137 120 4XZ 0.00024 0.00059 0.00090 -0.00006 0.00039 121 4YZ 0.00044 0.00131 0.00368 -0.00207 0.00065 122 16 C 1S 0.00338 -0.00130 0.01390 -0.01498 0.00639 123 2S -0.00884 0.00307 -0.02868 0.03186 -0.01123 124 2PX -0.00400 -0.01171 -0.01713 0.01618 -0.02648 125 2PY -0.00277 -0.00086 -0.01149 0.00895 -0.00558 126 2PZ -0.00366 -0.01803 -0.02251 0.01669 -0.00822 127 3S -0.00590 0.03273 -0.01083 0.04875 -0.02559 128 3PX 0.00155 -0.01715 0.00032 -0.00234 -0.00314 129 3PY -0.00353 0.01166 -0.01413 0.01139 0.00000 130 3PZ 0.01151 -0.00690 -0.00387 0.01214 -0.00338 131 4XX 0.00446 -0.00005 -0.00039 -0.00262 0.00208 132 4YY -0.00166 0.00115 -0.00059 0.00100 0.00002 133 4ZZ -0.00074 0.00096 0.00211 0.00034 -0.00072 134 4XY -0.00104 -0.00159 -0.00185 0.00106 -0.00145 135 4XZ -0.00099 0.00030 -0.00328 0.00253 -0.00303 136 4YZ -0.00097 -0.00226 0.00043 -0.00067 -0.00007 137 17 C 1S -0.00237 -0.01214 0.00539 -0.00568 -0.00374 138 2S 0.00465 0.03134 -0.00633 0.01242 0.00581 139 2PX 0.01241 0.03324 -0.04539 0.03231 0.01740 140 2PY -0.00674 -0.02061 -0.00589 -0.00065 -0.00084 141 2PZ 0.00453 0.02027 -0.01964 0.01502 0.00315 142 3S 0.01454 0.05523 -0.02638 0.02536 0.02311 143 3PX 0.00609 -0.00386 -0.00509 0.00169 0.00529 144 3PY -0.00160 -0.02972 -0.00605 -0.00843 0.00402 145 3PZ 0.01616 0.01276 -0.01419 0.00784 0.00979 146 4XX 0.00186 -0.00286 0.00019 -0.00234 -0.00010 147 4YY -0.00159 0.00180 0.00041 0.00179 -0.00105 148 4ZZ 0.00044 0.00042 0.00043 -0.00010 0.00091 149 4XY 0.00003 -0.00188 -0.00082 -0.00030 -0.00037 150 4XZ 0.00080 0.00282 -0.00418 0.00265 0.00156 151 4YZ 0.00062 0.00014 -0.00111 0.00044 0.00019 152 18 H 1S 0.00333 -0.00039 0.01976 -0.01024 0.00642 153 2S 0.00406 -0.00176 0.03091 -0.01777 0.00905 154 19 H 1S -0.00152 0.01475 0.00526 0.00453 -0.00153 155 2S 0.00862 -0.00282 0.01677 -0.00796 0.00318 156 20 H 1S 0.00174 0.00277 0.00703 -0.00302 0.00240 157 2S 0.00842 -0.02330 0.00376 -0.01070 0.00493 158 21 H 1S -0.00108 -0.00306 -0.01791 0.00645 -0.00456 159 2S 0.00011 0.00017 -0.03063 0.01431 -0.00635 160 22 O 1S -0.00023 0.00414 -0.00455 0.00268 0.00246 161 2S 0.00143 -0.00615 0.01072 -0.00584 -0.00627 162 2PX 0.00063 -0.02629 0.03244 -0.02424 -0.01113 163 2PY -0.00069 0.00108 0.03311 -0.02396 -0.00974 164 2PZ -0.00059 -0.00258 0.01262 0.00024 0.00280 165 3S -0.00049 -0.03722 0.01971 -0.01758 -0.00825 166 3PX -0.00228 -0.02821 0.02416 -0.01993 -0.00929 167 3PY 0.00075 -0.00018 0.02708 -0.01927 -0.00640 168 3PZ -0.00096 0.00060 0.01214 0.00025 0.00105 169 4XX 0.00020 0.00232 0.00040 0.00060 0.00036 170 4YY 0.00011 0.00139 0.00063 -0.00033 -0.00046 171 4ZZ 0.00047 0.00078 -0.00149 0.00097 0.00022 172 4XY -0.00020 -0.00129 0.00155 -0.00125 -0.00061 173 4XZ -0.00004 0.00026 -0.00052 0.00052 0.00009 174 4YZ 0.00023 0.00022 0.00026 0.00015 0.00008 175 23 O 1S -0.00278 0.00033 -0.00221 0.00310 -0.00642 176 2S 0.00733 0.00296 -0.00157 -0.00164 0.01457 177 2PX 0.01897 0.01279 0.04393 -0.02979 0.03404 178 2PY 0.00058 0.00379 0.05515 -0.02879 0.00124 179 2PZ 0.00260 0.01763 0.07130 -0.03277 0.01418 180 3S 0.01306 -0.01752 0.01686 -0.02939 0.02592 181 3PX 0.01195 0.00240 0.03509 -0.02876 0.02476 182 3PY -0.00104 0.00456 0.03691 -0.01709 -0.00124 183 3PZ 0.00273 0.01950 0.05325 -0.02253 0.01261 184 4XX -0.00050 0.00080 -0.00013 0.00134 -0.00019 185 4YY 0.00003 0.00110 -0.00358 0.00235 -0.00061 186 4ZZ 0.00051 0.00169 -0.00017 0.00067 -0.00030 187 4XY -0.00059 -0.00030 -0.00090 0.00078 -0.00127 188 4XZ -0.00002 0.00010 0.00119 -0.00051 -0.00004 189 4YZ -0.00034 -0.00089 -0.00220 0.00090 -0.00051 26 27 28 29 30 26 3PZ 0.14297 27 4XX -0.00014 0.00099 28 4YY -0.00047 -0.00040 0.00088 29 4ZZ 0.00036 0.00026 0.00001 0.00081 30 4XY -0.00564 0.00007 -0.00004 -0.00014 0.00146 31 4XZ -0.00025 -0.00024 0.00032 0.00007 -0.00026 32 4YZ -0.00633 -0.00013 0.00001 0.00017 -0.00040 33 4 H 1S -0.03080 0.00471 -0.00243 -0.00321 0.01271 34 2S -0.02556 0.00480 -0.00209 -0.00026 0.01187 35 5 C 1S 0.00112 0.00337 -0.00601 0.00258 0.00026 36 2S 0.00200 -0.00756 0.01075 -0.00559 0.00001 37 2PX 0.07800 0.00072 -0.00072 0.00049 -0.01445 38 2PY -0.00846 -0.01116 0.00494 -0.00813 0.00082 39 2PZ 0.18123 0.00038 0.00058 -0.00123 -0.00011 40 3S -0.00606 -0.00723 0.01049 -0.00399 -0.00246 41 3PX 0.06184 0.00026 0.00007 -0.00009 -0.00537 42 3PY -0.00389 -0.00365 0.00168 -0.00227 -0.00119 43 3PZ 0.12612 0.00069 0.00009 -0.00099 -0.00262 44 4XX 0.00069 0.00042 -0.00016 0.00033 0.00001 45 4YY 0.00009 -0.00016 -0.00007 -0.00037 -0.00006 46 4ZZ -0.00099 0.00033 -0.00037 0.00035 0.00001 47 4XY 0.00262 -0.00001 0.00006 -0.00001 0.00091 48 4XZ 0.00046 -0.00003 -0.00016 -0.00004 0.00005 49 4YZ 0.00902 -0.00002 -0.00002 0.00004 -0.00074 50 6 H 1S 0.00132 0.00136 0.00145 0.00116 -0.00832 51 2S 0.00406 0.00287 -0.00152 0.00184 -0.00860 52 7 C 1S -0.00267 -0.00006 -0.00069 -0.00006 -0.00166 53 2S -0.00364 0.00010 0.00138 0.00017 0.00338 54 2PX -0.00742 0.00061 0.00279 -0.00037 0.00805 55 2PY -0.00385 0.00021 0.00288 0.00006 0.00495 56 2PZ -0.04001 -0.00022 -0.00157 0.00001 -0.00525 57 3S 0.00598 0.00019 0.00085 0.00012 0.00554 58 3PX -0.00485 0.00139 0.00052 -0.00002 0.00390 59 3PY 0.00502 0.00028 0.00067 0.00001 0.00265 60 3PZ -0.02352 -0.00041 -0.00027 -0.00050 -0.00240 61 4XX 0.00623 0.00001 0.00021 -0.00002 -0.00010 62 4YY 0.00016 -0.00019 -0.00008 -0.00014 -0.00019 63 4ZZ -0.00616 0.00004 -0.00003 0.00009 0.00004 64 4XY 0.00099 -0.00027 0.00027 -0.00018 0.00022 65 4XZ 0.00442 0.00006 -0.00020 0.00003 -0.00034 66 4YZ 0.00023 0.00009 -0.00015 0.00014 -0.00025 67 8 H 1S 0.00152 -0.00071 -0.00103 -0.00037 -0.00167 68 2S 0.00255 -0.00118 -0.00095 -0.00067 -0.00210 69 9 C 1S 0.01127 -0.00015 0.00034 -0.00141 -0.00071 70 2S -0.02178 -0.00052 -0.00114 0.00253 0.00161 71 2PX -0.01342 -0.00066 -0.00128 0.00289 0.00094 72 2PY -0.00294 0.00058 -0.00073 0.00080 0.00169 73 2PZ 0.01455 0.00024 0.00250 -0.00639 -0.00387 74 3S -0.04493 -0.00042 -0.00226 0.00336 0.00309 75 3PX -0.00041 -0.00070 -0.00046 0.00130 -0.00006 76 3PY -0.01611 0.00007 0.00015 0.00044 0.00167 77 3PZ 0.00451 0.00068 0.00108 -0.00365 -0.00265 78 4XX 0.00164 0.00003 0.00004 -0.00023 -0.00010 79 4YY -0.00209 -0.00017 0.00028 -0.00002 -0.00003 80 4ZZ 0.00075 0.00029 -0.00026 0.00012 -0.00002 81 4XY -0.00043 -0.00002 -0.00004 0.00010 0.00004 82 4XZ -0.00392 0.00008 0.00005 0.00009 0.00032 83 4YZ -0.00097 0.00009 -0.00014 -0.00014 -0.00002 84 10 H 1S -0.01408 0.00021 -0.00052 0.00024 0.00058 85 2S -0.00158 0.00100 -0.00034 -0.00046 0.00055 86 11 H 1S 0.01038 0.00038 0.00035 -0.00225 -0.00134 87 2S 0.03483 -0.00001 0.00021 -0.00237 -0.00304 88 12 C 1S 0.01063 0.00014 -0.00015 -0.00040 -0.00001 89 2S -0.02544 -0.00021 0.00033 0.00070 -0.00031 90 2PX -0.01574 -0.00002 -0.00053 0.00075 -0.00049 91 2PY 0.00274 -0.00142 0.00132 0.00016 -0.00034 92 2PZ 0.05488 0.00026 0.00036 -0.00095 0.00106 93 3S -0.05266 -0.00091 0.00145 0.00117 -0.00030 94 3PX -0.00448 -0.00014 -0.00009 0.00018 -0.00010 95 3PY 0.00960 -0.00101 0.00154 -0.00024 -0.00036 96 3PZ 0.03003 -0.00012 0.00037 -0.00058 0.00103 97 4XX 0.00281 0.00005 0.00002 -0.00007 0.00004 98 4YY -0.00155 -0.00005 -0.00007 0.00004 -0.00005 99 4ZZ -0.00051 0.00007 0.00001 -0.00001 0.00007 100 4XY 0.00064 -0.00003 -0.00001 0.00004 0.00002 101 4XZ -0.00214 0.00001 -0.00010 0.00006 -0.00020 102 4YZ -0.00108 -0.00003 0.00006 -0.00016 -0.00025 103 13 H 1S 0.00122 0.00036 -0.00043 0.00040 -0.00003 104 2S 0.01613 0.00065 -0.00072 0.00031 -0.00055 105 14 H 1S 0.01843 0.00037 0.00027 -0.00022 0.00120 106 2S 0.03149 0.00050 0.00025 -0.00027 0.00191 107 15 C 1S -0.00008 -0.00012 -0.00002 -0.00014 0.00006 108 2S 0.00239 0.00039 -0.00017 0.00022 -0.00016 109 2PX 0.00163 0.00061 -0.00036 0.00006 -0.00018 110 2PY -0.00665 0.00041 0.00032 0.00037 0.00060 111 2PZ -0.00950 -0.00046 0.00010 0.00008 0.00028 112 3S -0.00106 0.00019 -0.00016 0.00015 -0.00005 113 3PX 0.00087 -0.00003 0.00001 -0.00008 -0.00008 114 3PY 0.00038 0.00019 0.00008 0.00008 0.00047 115 3PZ -0.00579 -0.00064 0.00017 0.00041 0.00022 116 4XX -0.00007 -0.00015 0.00008 0.00009 0.00004 117 4YY 0.00091 0.00010 -0.00004 -0.00002 -0.00004 118 4ZZ -0.00083 0.00005 -0.00003 -0.00005 0.00001 119 4XY 0.00044 -0.00007 0.00004 0.00007 -0.00007 120 4XZ 0.00059 0.00003 -0.00002 -0.00001 -0.00001 121 4YZ 0.00190 -0.00008 0.00001 0.00002 -0.00004 122 16 C 1S -0.00338 -0.00162 0.00022 -0.00023 -0.00002 123 2S 0.00870 0.00330 -0.00083 -0.00033 0.00018 124 2PX 0.00480 0.00826 -0.00306 -0.00303 -0.00041 125 2PY 0.00851 0.00204 -0.00071 -0.00006 0.00017 126 2PZ -0.00700 0.00487 -0.00058 -0.00230 0.00035 127 3S 0.03564 0.00348 -0.00180 0.00058 0.00105 128 3PX -0.00617 0.00265 -0.00114 -0.00098 0.00004 129 3PY 0.01436 0.00071 0.00036 -0.00040 -0.00008 130 3PZ 0.00278 0.00228 -0.00045 -0.00031 0.00123 131 4XX -0.00248 0.00022 -0.00023 -0.00019 -0.00025 132 4YY 0.00139 -0.00022 0.00029 -0.00004 -0.00007 133 4ZZ 0.00166 -0.00017 0.00000 0.00031 0.00019 134 4XY -0.00085 0.00016 0.00010 -0.00009 -0.00012 135 4XZ 0.00046 0.00045 -0.00019 -0.00008 0.00001 136 4YZ -0.00134 0.00002 0.00011 -0.00006 -0.00002 137 17 C 1S -0.01052 -0.00013 -0.00005 -0.00009 0.00035 138 2S 0.02568 0.00010 0.00029 0.00029 -0.00105 139 2PX 0.02687 0.00109 -0.00027 -0.00005 -0.00055 140 2PY -0.01612 -0.00105 0.00149 -0.00034 0.00112 141 2PZ 0.01502 -0.00026 0.00030 -0.00003 -0.00045 142 3S 0.04374 0.00001 0.00145 -0.00047 -0.00361 143 3PX 0.00085 0.00043 -0.00008 0.00006 0.00050 144 3PY -0.02020 -0.00103 0.00143 -0.00020 0.00084 145 3PZ 0.00859 0.00051 -0.00016 0.00003 -0.00131 146 4XX -0.00128 0.00000 0.00009 -0.00002 0.00042 147 4YY 0.00096 0.00002 -0.00004 -0.00003 -0.00016 148 4ZZ -0.00024 0.00001 -0.00008 0.00005 -0.00020 149 4XY -0.00141 0.00020 -0.00006 -0.00007 0.00012 150 4XZ 0.00184 0.00004 -0.00002 0.00000 -0.00013 151 4YZ 0.00045 0.00019 -0.00004 -0.00006 0.00005 152 18 H 1S 0.00017 -0.00056 0.00032 0.00024 0.00012 153 2S -0.00133 -0.00104 0.00053 0.00034 0.00022 154 19 H 1S 0.01347 -0.00133 -0.00024 0.00179 0.00041 155 2S 0.00183 -0.00192 -0.00024 0.00247 0.00143 156 20 H 1S 0.00219 0.00078 -0.00054 0.00009 -0.00067 157 2S -0.01816 0.00116 -0.00083 0.00017 -0.00035 158 21 H 1S -0.00458 0.00015 -0.00010 -0.00016 0.00007 159 2S -0.00251 0.00070 -0.00022 -0.00071 -0.00003 160 22 O 1S 0.00258 -0.00007 -0.00007 0.00004 -0.00036 161 2S -0.00283 0.00028 0.00006 -0.00009 0.00070 162 2PX -0.02079 -0.00028 0.00029 0.00035 0.00165 163 2PY 0.01206 0.00006 -0.00041 -0.00023 0.00008 164 2PZ -0.00824 -0.00002 -0.00012 0.00010 -0.00022 165 3S -0.02366 -0.00008 0.00036 0.00008 0.00299 166 3PX -0.02119 -0.00026 0.00019 0.00019 0.00179 167 3PY 0.00769 0.00001 -0.00036 -0.00009 0.00024 168 3PZ -0.00433 -0.00004 -0.00004 0.00010 -0.00025 169 4XX 0.00162 0.00001 -0.00002 0.00002 -0.00012 170 4YY 0.00147 0.00002 -0.00003 -0.00001 -0.00007 171 4ZZ 0.00038 0.00009 -0.00005 -0.00001 -0.00007 172 4XY -0.00090 -0.00006 0.00006 0.00001 0.00009 173 4XZ 0.00007 0.00000 0.00000 0.00000 -0.00001 174 4YZ 0.00003 0.00004 -0.00003 0.00000 -0.00001 175 23 O 1S 0.00143 0.00023 0.00011 0.00011 0.00015 176 2S -0.00137 -0.00044 -0.00010 0.00019 -0.00030 177 2PX 0.00727 -0.00349 0.00128 0.00175 -0.00039 178 2PY 0.01493 0.00017 -0.00049 -0.00080 0.00003 179 2PZ 0.02851 -0.00069 0.00062 0.00126 -0.00039 180 3S -0.02044 -0.00067 -0.00047 -0.00071 -0.00105 181 3PX -0.00027 -0.00246 0.00078 0.00100 -0.00048 182 3PY 0.01218 0.00014 -0.00037 -0.00044 0.00009 183 3PZ 0.02451 -0.00115 0.00068 0.00118 -0.00040 184 4XX 0.00130 0.00011 0.00001 0.00002 0.00005 185 4YY 0.00019 0.00000 0.00004 0.00006 -0.00002 186 4ZZ 0.00134 -0.00002 -0.00003 0.00008 0.00001 187 4XY 0.00025 0.00017 -0.00007 -0.00007 0.00002 188 4XZ 0.00044 0.00005 0.00000 -0.00003 -0.00001 189 4YZ -0.00126 -0.00003 0.00001 -0.00005 0.00001 31 32 33 34 35 31 4XZ 0.00054 32 4YZ 0.00005 0.00087 33 4 H 1S -0.00626 -0.00649 0.21538 34 2S -0.00422 -0.00597 0.16973 0.15412 35 5 C 1S -0.00067 -0.00016 0.01310 0.01608 2.05399 36 2S 0.00160 -0.00003 -0.02680 -0.02719 -0.06274 37 2PX 0.00060 -0.00013 -0.01741 -0.04658 -0.00266 38 2PY 0.00262 -0.00038 -0.04208 -0.07988 -0.00303 39 2PZ 0.00022 -0.01450 0.00916 0.02215 0.00125 40 3S 0.00289 0.00142 -0.04529 -0.04360 -0.17163 41 3PX 0.00035 -0.00253 -0.00279 -0.01104 0.00291 42 3PY 0.00158 0.00031 -0.02015 -0.03482 0.00439 43 3PZ 0.00046 -0.00902 0.00132 0.00406 -0.00086 44 4XX -0.00003 0.00002 0.00136 0.00287 -0.01737 45 4YY -0.00016 0.00002 0.00145 -0.00152 -0.01751 46 4ZZ -0.00004 -0.00004 0.00116 0.00184 -0.01249 47 4XY -0.00005 -0.00074 0.00832 0.00860 0.00233 48 4XZ 0.00003 0.00002 -0.00015 -0.00061 0.00372 49 4YZ -0.00002 -0.00017 -0.00416 -0.00421 -0.00113 50 6 H 1S -0.00015 0.00416 -0.02168 -0.02569 -0.06201 51 2S -0.00061 0.00421 -0.02569 -0.03235 -0.01602 52 7 C 1S 0.00000 0.00090 -0.00742 -0.01145 0.01211 53 2S 0.00022 -0.00191 0.01688 0.02095 -0.02016 54 2PX -0.00067 -0.00510 0.03258 0.06226 -0.05711 55 2PY 0.00000 -0.00269 0.01824 0.03192 -0.02779 56 2PZ 0.00070 0.00069 -0.01784 -0.03801 0.02907 57 3S -0.00041 -0.00288 0.03415 0.04065 -0.00686 58 3PX -0.00048 -0.00265 0.02743 0.03878 -0.01230 59 3PY -0.00044 -0.00133 0.00583 0.01541 -0.01154 60 3PZ 0.00070 0.00079 -0.01561 -0.02428 0.00604 61 4XX 0.00001 -0.00034 0.00071 0.00142 -0.00364 62 4YY 0.00005 0.00010 -0.00239 -0.00326 0.00124 63 4ZZ 0.00000 0.00037 0.00034 0.00000 0.00076 64 4XY 0.00004 -0.00023 -0.00108 -0.00039 -0.00380 65 4XZ 0.00002 -0.00014 -0.00053 -0.00162 0.00413 66 4YZ -0.00005 -0.00008 0.00044 -0.00015 0.00212 67 8 H 1S 0.00023 0.00093 -0.00964 -0.01680 0.00890 68 2S 0.00028 0.00125 -0.02043 -0.02606 0.00911 69 9 C 1S 0.00061 -0.00069 -0.00260 -0.00310 -0.00191 70 2S -0.00154 0.00117 0.00725 0.01099 0.00368 71 2PX -0.00039 0.00093 0.00100 0.01247 0.00113 72 2PY -0.00115 0.00115 0.00568 0.01171 -0.00363 73 2PZ 0.00691 -0.00302 -0.01910 -0.04000 -0.00519 74 3S -0.00193 0.00231 0.01575 0.01982 0.00679 75 3PX 0.00002 0.00043 -0.00584 0.00005 -0.00107 76 3PY -0.00031 0.00077 0.00704 0.01062 -0.00238 77 3PZ 0.00331 -0.00139 -0.01688 -0.02654 -0.00344 78 4XX 0.00020 -0.00014 -0.00031 -0.00122 -0.00032 79 4YY 0.00016 0.00007 0.00003 -0.00033 -0.00019 80 4ZZ -0.00030 0.00009 0.00002 0.00091 0.00044 81 4XY -0.00002 0.00007 0.00005 0.00053 0.00002 82 4XZ 0.00017 -0.00006 0.00225 0.00340 -0.00005 83 4YZ 0.00015 -0.00013 -0.00044 -0.00114 0.00021 84 10 H 1S 0.00149 -0.00026 0.00203 0.00455 -0.00052 85 2S 0.00172 -0.00157 0.00857 0.01102 -0.00083 86 11 H 1S 0.00097 -0.00062 -0.00675 -0.01821 -0.00036 87 2S 0.00083 -0.00079 -0.01824 -0.03158 0.00013 88 12 C 1S -0.00006 -0.00026 -0.00050 0.00037 -0.00286 89 2S 0.00022 0.00086 0.00019 -0.00330 0.00451 90 2PX -0.00027 0.00047 -0.00053 -0.00453 0.00719 91 2PY 0.00073 -0.00114 0.00082 -0.00098 -0.00107 92 2PZ -0.00001 -0.00028 -0.00092 0.01011 -0.00927 93 3S 0.00059 0.00251 0.00353 -0.00191 0.01127 94 3PX 0.00004 -0.00025 -0.00005 -0.00192 0.00673 95 3PY 0.00089 -0.00138 0.00209 0.00098 -0.00114 96 3PZ -0.00013 -0.00017 -0.00133 0.00537 -0.00894 97 4XX -0.00001 -0.00006 0.00014 0.00068 -0.00105 98 4YY -0.00002 0.00013 -0.00039 -0.00066 0.00023 99 4ZZ 0.00001 -0.00007 0.00058 0.00055 -0.00040 100 4XY 0.00001 -0.00001 -0.00010 0.00030 -0.00024 101 4XZ 0.00000 0.00029 -0.00067 -0.00159 0.00167 102 4YZ 0.00021 -0.00003 -0.00091 -0.00212 0.00024 103 13 H 1S -0.00044 0.00102 -0.00077 -0.00052 0.00362 104 2S -0.00062 0.00046 -0.00017 -0.00038 0.00392 105 14 H 1S -0.00016 -0.00044 0.00317 0.01091 -0.00778 106 2S -0.00022 -0.00219 0.00797 0.01918 -0.01010 107 15 C 1S -0.00009 0.00013 0.00007 -0.00004 -0.00033 108 2S 0.00007 -0.00040 0.00082 0.00193 0.00094 109 2PX 0.00032 -0.00049 0.00088 0.00386 0.00176 110 2PY 0.00040 -0.00057 0.00340 0.00544 -0.00325 111 2PZ -0.00012 0.00054 0.00012 0.00044 0.00007 112 3S 0.00020 -0.00029 -0.00052 0.00094 0.00114 113 3PX 0.00016 -0.00014 -0.00204 -0.00121 -0.00079 114 3PY 0.00010 -0.00026 0.00264 0.00545 -0.00158 115 3PZ -0.00024 0.00057 -0.00164 -0.00227 -0.00090 116 4XX -0.00009 0.00006 -0.00034 -0.00086 -0.00051 117 4YY 0.00007 -0.00004 0.00014 0.00031 0.00036 118 4ZZ 0.00001 -0.00003 0.00046 0.00073 0.00017 119 4XY 0.00000 0.00008 -0.00051 -0.00122 0.00013 120 4XZ 0.00000 -0.00002 0.00013 0.00011 0.00008 121 4YZ -0.00005 0.00011 -0.00037 -0.00042 0.00028 122 16 C 1S -0.00049 0.00119 -0.00395 -0.00581 -0.00168 123 2S 0.00157 -0.00256 0.00909 0.01274 0.00267 124 2PX 0.00165 -0.00365 0.01280 0.02986 0.00576 125 2PY 0.00004 -0.00251 0.00778 0.01540 -0.00357 126 2PZ -0.00001 -0.00257 0.01444 0.01844 0.00137 127 3S 0.00107 -0.00412 0.02238 0.03025 0.00681 128 3PX 0.00105 -0.00065 0.00207 0.00577 0.00140 129 3PY 0.00060 -0.00207 0.00501 0.00910 -0.00273 130 3PZ -0.00041 -0.00165 0.02001 0.02333 0.00395 131 4XX -0.00019 0.00020 -0.00202 -0.00302 0.00021 132 4YY 0.00014 0.00000 0.00006 -0.00010 -0.00014 133 4ZZ -0.00013 -0.00004 0.00127 0.00192 -0.00015 134 4XY 0.00011 -0.00010 0.00027 0.00065 -0.00003 135 4XZ -0.00002 -0.00023 0.00117 0.00279 0.00044 136 4YZ 0.00000 0.00003 0.00017 0.00017 -0.00028 137 17 C 1S -0.00029 0.00006 0.00002 0.00159 -0.00392 138 2S 0.00037 -0.00002 -0.00045 -0.00395 0.00751 139 2PX 0.00065 0.00012 0.00341 -0.00168 0.00801 140 2PY 0.00099 0.00099 0.00194 0.00158 -0.00324 141 2PZ -0.00002 0.00067 -0.00056 -0.00360 0.00350 142 3S 0.00168 -0.00118 -0.00244 -0.01179 0.01321 143 3PX 0.00015 0.00057 0.00348 0.00327 0.00762 144 3PY 0.00073 0.00109 0.00177 0.00187 -0.00249 145 3PZ 0.00020 0.00013 -0.00069 -0.00466 0.00184 146 4XX -0.00009 0.00000 0.00116 0.00263 -0.00216 147 4YY 0.00008 -0.00003 -0.00054 -0.00109 0.00031 148 4ZZ -0.00003 -0.00006 -0.00028 -0.00088 0.00044 149 4XY 0.00001 -0.00014 0.00057 0.00132 -0.00042 150 4XZ 0.00004 -0.00002 0.00001 -0.00067 0.00116 151 4YZ 0.00000 -0.00017 0.00075 0.00118 0.00004 152 18 H 1S -0.00035 0.00030 -0.00175 -0.00413 -0.00206 153 2S -0.00047 0.00064 -0.00420 -0.00746 -0.00382 154 19 H 1S 0.00013 -0.00001 -0.00005 0.00175 -0.00016 155 2S -0.00097 0.00124 0.00583 0.00720 0.00076 156 20 H 1S -0.00002 -0.00092 -0.00009 -0.00029 0.00207 157 2S -0.00014 -0.00034 0.00166 0.00127 0.00134 158 21 H 1S 0.00008 -0.00005 0.00138 0.00275 0.00087 159 2S 0.00028 -0.00037 0.00331 0.00528 0.00145 160 22 O 1S 0.00004 -0.00003 -0.00105 -0.00271 0.00129 161 2S -0.00009 -0.00015 0.00251 0.00670 -0.00361 162 2PX -0.00070 -0.00064 0.00234 0.00932 -0.01063 163 2PY -0.00050 0.00003 -0.00018 0.00689 0.00086 164 2PZ 0.00028 -0.00060 -0.00147 -0.00486 -0.00099 165 3S -0.00029 0.00101 0.00743 0.01532 -0.00374 166 3PX -0.00054 -0.00016 0.00278 0.00864 -0.00721 167 3PY -0.00050 0.00015 -0.00017 0.00506 0.00040 168 3PZ 0.00017 -0.00071 -0.00077 -0.00295 -0.00208 169 4XX -0.00001 -0.00005 -0.00031 -0.00063 0.00008 170 4YY 0.00000 -0.00007 -0.00014 0.00010 -0.00032 171 4ZZ 0.00002 -0.00011 0.00015 0.00015 -0.00026 172 4XY -0.00002 0.00001 0.00012 0.00044 -0.00039 173 4XZ 0.00001 -0.00001 0.00001 -0.00010 -0.00007 174 4YZ 0.00000 -0.00006 0.00010 0.00010 -0.00005 175 23 O 1S 0.00008 -0.00035 0.00193 0.00380 -0.00024 176 2S -0.00025 0.00056 -0.00321 -0.00777 0.00092 177 2PX -0.00157 0.00235 -0.01312 -0.02874 -0.00243 178 2PY -0.00030 0.00055 0.00091 0.00674 0.00231 179 2PZ -0.00023 0.00099 -0.00622 -0.00653 -0.00027 180 3S 0.00000 0.00266 -0.01666 -0.02493 0.00043 181 3PX -0.00090 0.00222 -0.01378 -0.02486 -0.00239 182 3PY -0.00023 0.00028 0.00189 0.00629 0.00202 183 3PZ -0.00033 0.00080 -0.00519 -0.00705 -0.00035 184 4XX 0.00001 -0.00018 0.00089 0.00109 -0.00004 185 4YY 0.00000 -0.00009 0.00023 0.00013 0.00003 186 4ZZ -0.00005 -0.00003 0.00045 0.00074 0.00027 187 4XY 0.00004 -0.00012 0.00071 0.00157 0.00008 188 4XZ -0.00001 -0.00002 0.00014 0.00023 0.00003 189 4YZ 0.00001 0.00001 0.00006 -0.00002 -0.00002 36 37 38 39 40 36 2S 0.32469 37 2PX -0.00112 0.38944 38 2PY 0.00582 -0.00526 0.42584 39 2PZ 0.00232 -0.02647 0.00358 0.35073 40 3S 0.26593 0.00433 -0.02339 -0.00598 0.27551 41 3PX 0.00557 0.15541 0.00884 0.04144 -0.01156 42 3PY -0.02373 0.01484 0.13742 -0.00297 -0.01846 43 3PZ -0.00242 0.04229 -0.00239 0.21445 0.00072 44 4XX -0.00269 -0.00046 -0.01452 -0.00068 -0.00044 45 4YY -0.00161 0.00371 0.01152 -0.00164 -0.00254 46 4ZZ -0.01264 0.00009 -0.00391 0.00081 -0.00856 47 4XY -0.00445 -0.01119 0.00342 0.01229 -0.00632 48 4XZ -0.00758 -0.00067 0.00847 -0.00070 -0.00738 49 4YZ 0.00230 0.01235 -0.00178 0.00676 0.00222 50 6 H 1S 0.11618 0.19311 -0.14939 -0.09748 0.11509 51 2S 0.03021 0.17512 -0.12964 -0.08743 0.04511 52 7 C 1S -0.02356 0.05006 0.02634 -0.02634 0.02207 53 2S 0.03691 -0.09925 -0.05850 0.05308 0.00063 54 2PX 0.11885 -0.19580 -0.12580 0.12681 0.11299 55 2PY 0.05337 -0.09790 -0.05293 0.05239 0.09555 56 2PZ -0.06311 0.12585 0.06416 -0.01451 -0.02446 57 3S 0.02054 -0.11489 -0.03209 0.06011 -0.05100 58 3PX 0.03084 -0.07737 -0.06443 0.05434 0.02620 59 3PY 0.02425 -0.04438 -0.00918 0.02359 0.01732 60 3PZ -0.01640 0.04533 0.03223 -0.01016 0.00720 61 4XX 0.00663 0.00335 -0.00614 0.00717 0.00750 62 4YY -0.00251 0.00170 0.00921 -0.00090 -0.00649 63 4ZZ -0.00225 0.00092 -0.00033 -0.00928 0.00131 64 4XY 0.00733 -0.00733 0.00315 0.00627 0.00649 65 4XZ -0.00795 0.00843 0.00588 0.00268 -0.00799 66 4YZ -0.00413 0.00655 -0.00137 0.00085 -0.00299 67 8 H 1S -0.01774 0.01759 0.03275 -0.01020 -0.06392 68 2S -0.01736 0.02912 0.05998 -0.01689 -0.05682 69 9 C 1S 0.00372 0.00216 0.00181 0.01473 0.00367 70 2S -0.00597 -0.00780 -0.00423 -0.03305 -0.01587 71 2PX -0.00319 -0.00813 -0.00456 -0.02088 -0.00202 72 2PY 0.00781 -0.01989 -0.00818 -0.00039 0.01739 73 2PZ 0.00797 0.01741 0.01304 0.05454 0.05674 74 3S -0.01569 -0.01125 -0.01141 -0.07430 -0.03267 75 3PX -0.00030 0.00198 0.00526 -0.00606 -0.00128 76 3PY 0.00678 -0.02261 -0.00458 -0.01043 0.01654 77 3PZ 0.00583 0.00896 0.01291 0.03048 0.02780 78 4XX 0.00050 0.00081 0.00002 0.00314 0.00228 79 4YY 0.00030 -0.00059 0.00139 -0.00208 0.00139 80 4ZZ -0.00070 -0.00032 -0.00223 -0.00034 -0.00255 81 4XY 0.00021 -0.00096 -0.00104 -0.00102 0.00070 82 4XZ 0.00021 -0.00115 0.00043 -0.00305 -0.00021 83 4YZ -0.00089 0.00135 -0.00028 0.00108 0.00021 84 10 H 1S 0.00081 -0.00547 -0.00258 -0.00345 0.01513 85 2S 0.00162 0.00292 -0.00739 0.01825 0.01419 86 11 H 1S 0.00001 0.00870 0.00134 0.02059 0.01201 87 2S -0.00263 0.02490 0.00356 0.03953 0.00982 88 12 C 1S 0.00491 -0.00394 -0.00194 0.01042 0.00839 89 2S -0.01372 0.01096 0.00488 -0.02665 -0.00539 90 2PX -0.01974 0.01276 0.00917 -0.01297 -0.02893 91 2PY 0.00356 -0.00155 0.00198 0.00268 -0.00562 92 2PZ 0.02515 -0.03431 -0.00677 0.01257 0.00290 93 3S -0.01691 0.00807 -0.00016 -0.06511 0.01165 94 3PX -0.00961 0.00504 0.01306 0.00290 -0.01327 95 3PY 0.00664 -0.00257 0.00009 0.02277 0.01025 96 3PZ 0.01631 -0.03118 0.00306 0.01015 -0.00815 97 4XX 0.00171 -0.00107 -0.00097 0.00208 0.00165 98 4YY -0.00101 0.00129 0.00139 -0.00355 -0.00237 99 4ZZ 0.00032 -0.00213 -0.00212 0.00211 0.00058 100 4XY 0.00067 -0.00010 0.00030 0.00027 0.00115 101 4XZ -0.00388 0.00559 0.00301 -0.00749 -0.00419 102 4YZ -0.00091 0.00289 0.00141 0.00075 0.00018 103 13 H 1S -0.00996 0.00479 0.00458 -0.02002 -0.01807 104 2S -0.00964 0.01946 -0.00110 -0.00759 -0.01877 105 14 H 1S 0.01910 -0.02452 -0.01325 0.01590 0.02228 106 2S 0.02765 -0.03613 -0.01877 0.05425 0.03300 107 15 C 1S 0.00022 -0.00127 -0.00138 -0.00008 0.00294 108 2S -0.00182 0.00458 0.00076 0.00212 -0.00679 109 2PX -0.00336 0.00675 0.00272 0.00193 -0.01867 110 2PY 0.00535 -0.00857 -0.00410 0.00691 0.02007 111 2PZ 0.00034 -0.00475 -0.00064 -0.00843 -0.00643 112 3S -0.00173 0.00627 0.01145 -0.00355 -0.00698 113 3PX 0.00128 -0.00098 0.00584 0.00095 -0.00146 114 3PY 0.00366 -0.00613 -0.00228 0.00327 -0.00220 115 3PZ 0.00153 -0.00805 -0.00166 -0.00582 0.00814 116 4XX 0.00112 -0.00221 -0.00111 -0.00006 0.00401 117 4YY -0.00095 0.00174 0.00033 0.00072 0.00021 118 4ZZ -0.00024 0.00072 0.00013 -0.00054 -0.00434 119 4XY -0.00066 0.00062 0.00043 -0.00103 0.00108 120 4XZ -0.00028 0.00060 -0.00024 0.00059 0.00090 121 4YZ -0.00035 0.00029 0.00044 -0.00131 -0.00368 122 16 C 1S 0.00294 -0.01059 0.00237 -0.01214 0.00539 123 2S -0.00444 0.02341 -0.00465 0.03134 -0.00633 124 2PX -0.01037 0.03006 -0.01241 0.03324 -0.04539 125 2PY 0.00849 -0.00865 -0.00674 0.02061 0.00589 126 2PZ -0.00048 0.01259 -0.00453 0.02027 -0.01964 127 3S -0.01184 0.04292 -0.01454 0.05523 -0.02638 128 3PX -0.00554 0.00596 -0.00609 -0.00386 -0.00509 129 3PY 0.00758 0.00095 -0.00160 0.02972 0.00605 130 3PZ -0.00339 0.00372 -0.01616 0.01276 -0.01419 131 4XX -0.00060 -0.00207 -0.00186 -0.00286 0.00019 132 4YY 0.00045 0.00134 0.00159 0.00180 0.00041 133 4ZZ 0.00029 -0.00020 -0.00044 0.00042 0.00043 134 4XY 0.00053 0.00069 0.00003 0.00188 0.00082 135 4XZ -0.00051 0.00218 -0.00080 0.00282 -0.00418 136 4YZ 0.00055 -0.00079 0.00062 -0.00014 0.00111 137 17 C 1S 0.00657 -0.01416 -0.00338 -0.00130 0.01390 138 2S -0.01603 0.03444 0.00884 0.00307 -0.02868 139 2PX -0.02325 0.02212 0.00400 -0.01171 -0.01713 140 2PY 0.00752 -0.01292 -0.00277 0.00086 0.01149 141 2PZ -0.00504 0.01519 0.00366 -0.01803 -0.02251 142 3S -0.02471 0.07866 0.00590 0.03273 -0.01083 143 3PX -0.00710 -0.00376 -0.00155 -0.01715 0.00032 144 3PY 0.00772 -0.02094 -0.00353 -0.01166 0.01413 145 3PZ -0.00857 0.02976 -0.01151 -0.00690 -0.00387 146 4XX 0.00451 -0.01137 -0.00446 -0.00005 -0.00039 147 4YY -0.00124 0.00408 0.00166 0.00115 -0.00059 148 4ZZ -0.00170 0.00468 0.00074 0.00096 0.00211 149 4XY 0.00099 -0.00144 -0.00104 0.00159 0.00185 150 4XZ -0.00240 0.00351 0.00099 0.00030 -0.00328 151 4YZ 0.00011 -0.00003 -0.00097 0.00226 -0.00043 152 18 H 1S 0.00422 -0.00883 -0.00333 -0.00039 0.01976 153 2S 0.00747 -0.01736 -0.00406 -0.00176 0.03091 154 19 H 1S 0.00007 -0.00104 -0.00174 0.00277 0.00703 155 2S -0.00152 -0.01463 -0.00842 -0.02330 0.00376 156 20 H 1S -0.00664 0.01538 0.00152 0.01475 0.00526 157 2S -0.00536 0.01006 -0.00862 -0.00282 0.01677 158 21 H 1S -0.00076 0.00176 0.00108 -0.00306 -0.01791 159 2S -0.00189 0.00649 -0.00011 0.00017 -0.03063 160 22 O 1S -0.00334 0.00786 0.00278 0.00033 -0.00221 161 2S 0.00747 -0.01419 -0.00733 0.00296 -0.00157 162 2PX 0.02737 -0.04397 -0.01897 0.01279 0.04393 163 2PY 0.00524 -0.00445 0.00058 -0.00379 -0.05515 164 2PZ -0.00132 0.00185 -0.00260 0.01763 0.07130 165 3S 0.01798 -0.06140 -0.01306 -0.01752 0.01686 166 3PX 0.02157 -0.04381 -0.01195 0.00240 0.03509 167 3PY 0.00458 -0.00854 -0.00104 -0.00456 -0.03691 168 3PZ 0.00061 0.00325 -0.00273 0.01950 0.05325 169 4XX -0.00081 0.00286 0.00050 0.00080 -0.00013 170 4YY -0.00013 0.00122 -0.00003 0.00110 -0.00358 171 4ZZ -0.00067 0.00185 -0.00051 0.00169 -0.00017 172 4XY 0.00135 -0.00209 -0.00059 0.00030 0.00090 173 4XZ -0.00009 0.00035 0.00002 0.00010 0.00119 174 4YZ -0.00011 0.00024 -0.00034 0.00089 0.00220 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 -0.02629 0.03244 178 2PY -0.00158 0.00439 -0.00069 -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 -0.00020 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 41 42 43 44 45 41 3PX 0.07833 42 3PY 0.00832 0.05822 43 3PZ 0.04665 -0.00033 0.14297 44 4XX -0.00008 -0.00361 -0.00014 0.00099 45 4YY 0.00138 0.00281 -0.00047 -0.00040 0.00088 46 4ZZ -0.00048 0.00002 0.00036 0.00026 0.00001 47 4XY -0.00185 0.00037 0.00564 -0.00007 0.00004 48 4XZ -0.00002 0.00265 -0.00025 -0.00024 0.00032 49 4YZ 0.00613 -0.00023 0.00633 0.00013 -0.00001 50 6 H 1S 0.06152 -0.04591 -0.03080 0.00471 -0.00243 51 2S 0.05296 -0.02970 -0.02556 0.00480 -0.00209 52 7 C 1S -0.00300 0.00578 0.00119 -0.00322 0.00122 53 2S -0.01847 -0.00514 0.01022 0.00608 -0.00296 54 2PX -0.07618 -0.07674 0.04431 -0.00295 -0.00350 55 2PY -0.03890 0.00697 0.02135 0.00678 -0.01117 56 2PZ 0.02956 0.04433 -0.00187 -0.00629 0.00190 57 3S -0.00728 0.00339 0.00617 0.00624 -0.00265 58 3PX -0.02691 -0.03342 0.01916 -0.00074 -0.00166 59 3PY -0.00861 0.00277 0.00598 0.00276 -0.00413 60 3PZ 0.00471 0.01835 -0.00293 -0.00319 0.00098 61 4XX 0.00228 -0.00270 0.00575 0.00029 -0.00030 62 4YY 0.00150 0.00159 -0.00086 -0.00058 0.00076 63 4ZZ -0.00198 0.00107 -0.00570 -0.00001 -0.00023 64 4XY -0.00248 -0.00028 0.00268 -0.00034 0.00001 65 4XZ 0.00487 0.00382 0.00310 0.00008 0.00011 66 4YZ 0.00233 0.00048 0.00109 -0.00011 0.00003 67 8 H 1S 0.01713 -0.00175 -0.00985 -0.00300 0.00670 68 2S 0.01818 0.00305 -0.01093 -0.00465 0.00698 69 9 C 1S 0.00351 0.00167 0.01063 0.00014 -0.00015 70 2S -0.00533 -0.00777 -0.02544 -0.00021 0.00033 71 2PX -0.01182 -0.01018 -0.01574 -0.00002 -0.00053 72 2PY -0.01509 -0.00490 -0.00274 0.00142 -0.00132 73 2PZ 0.00183 0.02801 0.05488 0.00026 0.00036 74 3S -0.01322 -0.01648 -0.05266 -0.00091 0.00145 75 3PX -0.00143 -0.00203 -0.00448 -0.00014 -0.00009 76 3PY -0.01529 -0.00002 -0.00960 0.00101 -0.00154 77 3PZ 0.00122 0.01597 0.03003 -0.00012 0.00037 78 4XX 0.00014 0.00076 0.00281 0.00005 0.00002 79 4YY -0.00039 0.00137 -0.00155 -0.00005 -0.00007 80 4ZZ 0.00010 -0.00190 -0.00051 0.00007 0.00001 81 4XY -0.00108 -0.00107 -0.00064 0.00003 0.00001 82 4XZ -0.00075 -0.00030 -0.00214 0.00001 -0.00010 83 4YZ 0.00007 0.00099 0.00108 0.00003 -0.00006 84 10 H 1S -0.01064 -0.00083 0.00122 0.00036 -0.00043 85 2S -0.00283 -0.00167 0.01613 0.00065 -0.00072 86 11 H 1S 0.00478 0.01096 0.01843 0.00037 0.00027 87 2S 0.01520 0.01482 0.03149 0.00050 0.00025 88 12 C 1S -0.00318 -0.00113 0.01127 -0.00015 0.00034 89 2S -0.00001 0.00898 -0.02178 -0.00052 -0.00114 90 2PX 0.01281 0.02071 -0.01342 -0.00066 -0.00128 91 2PY 0.00754 0.00153 0.00294 -0.00058 0.00073 92 2PZ -0.00237 -0.03506 0.01455 0.00024 0.00250 93 3S -0.01143 0.01491 -0.04493 -0.00042 -0.00226 94 3PX 0.00630 0.01216 -0.00041 -0.00070 -0.00046 95 3PY 0.00392 0.00265 0.01611 -0.00007 -0.00015 96 3PZ -0.00007 -0.01372 0.00451 0.00068 0.00108 97 4XX -0.00022 -0.00175 0.00164 0.00003 0.00004 98 4YY 0.00038 -0.00018 -0.00209 -0.00017 0.00028 99 4ZZ -0.00050 0.00081 0.00075 0.00029 -0.00026 100 4XY -0.00051 -0.00075 0.00043 0.00002 0.00004 101 4XZ 0.00208 0.00245 -0.00392 0.00008 0.00005 102 4YZ 0.00085 0.00186 0.00097 -0.00009 0.00014 103 13 H 1S 0.00667 0.00324 -0.01408 0.00021 -0.00052 104 2S 0.01466 0.00113 -0.00158 0.00100 -0.00034 105 14 H 1S -0.01307 -0.02351 0.01038 0.00038 0.00035 106 2S -0.01583 -0.02964 0.03483 -0.00001 0.00021 107 15 C 1S -0.00201 -0.00102 -0.00008 -0.00012 -0.00002 108 2S 0.00405 0.00317 0.00239 0.00039 -0.00017 109 2PX 0.00882 0.00791 0.00163 0.00061 -0.00036 110 2PY -0.01209 -0.00373 0.00665 -0.00041 -0.00032 111 2PZ -0.00182 0.00068 -0.00950 -0.00046 0.00010 112 3S 0.00410 0.00691 -0.00106 0.00019 -0.00016 113 3PX 0.00038 0.00359 0.00087 -0.00003 0.00001 114 3PY 0.00048 -0.00362 -0.00038 -0.00019 -0.00008 115 3PZ -0.00785 -0.00246 -0.00579 -0.00064 0.00017 116 4XX -0.00227 -0.00133 -0.00007 -0.00015 0.00008 117 4YY 0.00061 0.00003 0.00091 0.00010 -0.00004 118 4ZZ 0.00182 0.00098 -0.00083 0.00005 -0.00003 119 4XY -0.00060 0.00137 -0.00044 0.00007 -0.00004 120 4XZ -0.00006 -0.00039 0.00059 0.00003 -0.00002 121 4YZ 0.00207 0.00065 -0.00190 0.00008 -0.00001 122 16 C 1S -0.00568 0.00374 -0.01052 -0.00013 -0.00005 123 2S 0.01242 -0.00581 0.02568 0.00010 0.00029 124 2PX 0.03231 -0.01740 0.02687 0.00109 -0.00027 125 2PY 0.00065 -0.00084 0.01612 0.00105 -0.00149 126 2PZ 0.01502 -0.00315 0.01502 -0.00026 0.00030 127 3S 0.02536 -0.02311 0.04374 0.00001 0.00145 128 3PX 0.00169 -0.00529 0.00085 0.00043 -0.00008 129 3PY 0.00843 0.00402 0.02020 0.00103 -0.00143 130 3PZ 0.00784 -0.00979 0.00859 0.00051 -0.00016 131 4XX -0.00234 0.00010 -0.00128 0.00000 0.00009 132 4YY 0.00179 0.00105 0.00096 0.00002 -0.00004 133 4ZZ -0.00010 -0.00091 -0.00024 0.00001 -0.00008 134 4XY 0.00030 -0.00037 0.00141 -0.00020 0.00006 135 4XZ 0.00265 -0.00156 0.00184 0.00004 -0.00002 136 4YZ -0.00044 0.00019 -0.00045 -0.00019 0.00004 137 17 C 1S -0.01498 -0.00639 -0.00338 -0.00162 0.00022 138 2S 0.03186 0.01123 0.00870 0.00330 -0.00083 139 2PX 0.01618 0.02648 0.00480 0.00826 -0.00306 140 2PY -0.00895 -0.00558 -0.00851 -0.00204 0.00071 141 2PZ 0.01669 0.00822 -0.00700 0.00487 -0.00058 142 3S 0.04875 0.02559 0.03564 0.00348 -0.00180 143 3PX -0.00234 0.00314 -0.00617 0.00265 -0.00114 144 3PY -0.01139 0.00000 -0.01436 -0.00071 -0.00036 145 3PZ 0.01214 0.00338 0.00278 0.00228 -0.00045 146 4XX -0.00262 -0.00208 -0.00248 0.00022 -0.00023 147 4YY 0.00100 -0.00002 0.00139 -0.00022 0.00029 148 4ZZ 0.00034 0.00072 0.00166 -0.00017 0.00000 149 4XY -0.00106 -0.00145 0.00085 -0.00016 -0.00010 150 4XZ 0.00253 0.00303 0.00046 0.00045 -0.00019 151 4YZ 0.00067 -0.00007 0.00134 -0.00002 -0.00011 152 18 H 1S -0.01024 -0.00642 0.00017 -0.00056 0.00032 153 2S -0.01777 -0.00905 -0.00133 -0.00104 0.00053 154 19 H 1S -0.00302 -0.00240 0.00219 0.00078 -0.00054 155 2S -0.01070 -0.00493 -0.01816 0.00116 -0.00083 156 20 H 1S 0.00453 0.00153 0.01347 -0.00133 -0.00024 157 2S -0.00796 -0.00318 0.00183 -0.00192 -0.00024 158 21 H 1S 0.00645 0.00456 -0.00458 0.00015 -0.00010 159 2S 0.01431 0.00635 -0.00251 0.00070 -0.00022 160 22 O 1S 0.00310 0.00642 0.00143 0.00023 0.00011 161 2S -0.00164 -0.01457 -0.00137 -0.00044 -0.00010 162 2PX -0.02979 -0.03404 0.00727 -0.00349 0.00128 163 2PY 0.02879 0.00124 -0.01493 -0.00017 0.00049 164 2PZ -0.03277 -0.01418 0.02851 -0.00069 0.00062 165 3S -0.02939 -0.02592 -0.02044 -0.00067 -0.00047 166 3PX -0.02876 -0.02476 -0.00027 -0.00246 0.00078 167 3PY 0.01709 -0.00124 -0.01218 -0.00014 0.00037 168 3PZ -0.02253 -0.01261 0.02451 -0.00115 0.00068 169 4XX 0.00134 0.00019 0.00130 0.00011 0.00001 170 4YY 0.00235 0.00061 0.00019 0.00000 0.00004 171 4ZZ 0.00067 0.00030 0.00134 -0.00002 -0.00003 172 4XY -0.00078 -0.00127 -0.00025 -0.00017 0.00007 173 4XZ -0.00051 0.00004 0.00044 0.00005 0.00000 174 4YZ -0.00090 -0.00051 0.00126 0.00003 -0.00001 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 -0.00974 -0.01206 -0.00006 0.00041 179 2PZ 0.00024 -0.00280 -0.00824 -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 0.01927 -0.00640 -0.00769 -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 46 47 48 49 50 46 4ZZ 0.00081 47 4XY 0.00014 0.00146 48 4XZ 0.00007 0.00026 0.00054 49 4YZ -0.00017 -0.00040 -0.00005 0.00087 50 6 H 1S -0.00321 -0.01271 -0.00626 0.00649 0.21538 51 2S -0.00026 -0.01187 -0.00422 0.00597 0.16973 52 7 C 1S 0.00009 -0.00386 0.00267 0.00200 0.01153 53 2S -0.00022 0.00691 -0.00543 -0.00371 -0.02361 54 2PX -0.00026 0.00739 -0.00547 -0.00626 -0.04767 55 2PY 0.00015 -0.00305 -0.00522 0.00158 0.00025 56 2PZ 0.00805 -0.00643 -0.00392 -0.00181 0.02426 57 3S -0.00102 0.00935 -0.00367 -0.00351 -0.04966 58 3PX 0.00085 0.00372 -0.00209 -0.00301 -0.02254 59 3PY -0.00082 -0.00062 -0.00151 0.00103 -0.00605 60 3PZ 0.00313 -0.00337 -0.00186 -0.00132 0.01017 61 4XX -0.00028 -0.00008 -0.00013 0.00056 0.00463 62 4YY -0.00007 0.00035 0.00037 -0.00019 -0.00418 63 4ZZ 0.00028 -0.00057 -0.00008 -0.00022 0.00250 64 4XY -0.00018 0.00027 -0.00013 -0.00012 -0.00349 65 4XZ 0.00018 0.00003 0.00034 0.00039 -0.00128 66 4YZ 0.00037 -0.00013 -0.00014 0.00008 0.00187 67 8 H 1S -0.00057 0.00499 0.00188 -0.00258 -0.02042 68 2S -0.00099 0.00307 0.00313 -0.00152 -0.02128 69 9 C 1S -0.00040 0.00001 -0.00006 0.00026 -0.00050 70 2S 0.00070 0.00031 0.00022 -0.00086 0.00019 71 2PX 0.00075 0.00049 -0.00027 -0.00047 -0.00053 72 2PY -0.00016 -0.00034 -0.00073 -0.00114 -0.00082 73 2PZ -0.00095 -0.00106 -0.00001 0.00028 -0.00092 74 3S 0.00117 0.00030 0.00059 -0.00251 0.00353 75 3PX 0.00018 0.00010 0.00004 0.00025 -0.00005 76 3PY 0.00024 -0.00036 -0.00089 -0.00138 -0.00209 77 3PZ -0.00058 -0.00103 -0.00013 0.00017 -0.00133 78 4XX -0.00007 -0.00004 -0.00001 0.00006 0.00014 79 4YY 0.00004 0.00005 -0.00002 -0.00013 -0.00039 80 4ZZ -0.00001 -0.00007 0.00001 0.00007 0.00058 81 4XY -0.00004 0.00002 -0.00001 -0.00001 0.00010 82 4XZ 0.00006 0.00020 0.00000 -0.00029 -0.00067 83 4YZ 0.00016 -0.00025 -0.00021 -0.00003 0.00091 84 10 H 1S 0.00040 0.00003 -0.00044 -0.00102 -0.00077 85 2S 0.00031 0.00055 -0.00062 -0.00046 -0.00017 86 11 H 1S -0.00022 -0.00120 -0.00016 0.00044 0.00317 87 2S -0.00027 -0.00191 -0.00022 0.00219 0.00797 88 12 C 1S -0.00141 0.00071 0.00061 0.00069 -0.00260 89 2S 0.00253 -0.00161 -0.00154 -0.00117 0.00725 90 2PX 0.00289 -0.00094 -0.00039 -0.00093 0.00100 91 2PY -0.00080 0.00169 0.00115 0.00115 -0.00568 92 2PZ -0.00639 0.00387 0.00691 0.00302 -0.01910 93 3S 0.00336 -0.00309 -0.00193 -0.00231 0.01575 94 3PX 0.00130 0.00006 0.00002 -0.00043 -0.00584 95 3PY -0.00044 0.00167 0.00031 0.00077 -0.00704 96 3PZ -0.00365 0.00265 0.00331 0.00139 -0.01688 97 4XX -0.00023 0.00010 0.00020 0.00014 -0.00031 98 4YY -0.00002 0.00003 0.00016 -0.00007 0.00003 99 4ZZ 0.00012 0.00002 -0.00030 -0.00009 0.00002 100 4XY -0.00010 0.00004 0.00002 0.00007 -0.00005 101 4XZ 0.00009 -0.00032 0.00017 0.00006 0.00225 102 4YZ 0.00014 -0.00002 -0.00015 -0.00013 0.00044 103 13 H 1S 0.00024 -0.00058 0.00149 0.00026 0.00203 104 2S -0.00046 -0.00055 0.00172 0.00157 0.00857 105 14 H 1S -0.00225 0.00134 0.00097 0.00062 -0.00675 106 2S -0.00237 0.00304 0.00083 0.00079 -0.01824 107 15 C 1S -0.00014 -0.00006 -0.00009 -0.00013 0.00007 108 2S 0.00022 0.00016 0.00007 0.00040 0.00082 109 2PX 0.00006 0.00018 0.00032 0.00049 0.00088 110 2PY -0.00037 0.00060 -0.00040 -0.00057 -0.00340 111 2PZ 0.00008 -0.00028 -0.00012 -0.00054 0.00012 112 3S 0.00015 0.00005 0.00020 0.00029 -0.00052 113 3PX -0.00008 0.00008 0.00016 0.00014 -0.00204 114 3PY -0.00008 0.00047 -0.00010 -0.00026 -0.00264 115 3PZ 0.00041 -0.00022 -0.00024 -0.00057 -0.00164 116 4XX 0.00009 -0.00004 -0.00009 -0.00006 -0.00034 117 4YY -0.00002 0.00004 0.00007 0.00004 0.00014 118 4ZZ -0.00005 -0.00001 0.00001 0.00003 0.00046 119 4XY -0.00007 -0.00007 0.00000 0.00008 0.00051 120 4XZ -0.00001 0.00001 0.00000 0.00002 0.00013 121 4YZ -0.00002 -0.00004 0.00005 0.00011 0.00037 122 16 C 1S -0.00009 -0.00035 -0.00029 -0.00006 0.00002 123 2S 0.00029 0.00105 0.00037 0.00002 -0.00045 124 2PX -0.00005 0.00055 0.00065 -0.00012 0.00341 125 2PY 0.00034 0.00112 -0.00099 0.00099 -0.00194 126 2PZ -0.00003 0.00045 -0.00002 -0.00067 -0.00056 127 3S -0.00047 0.00361 0.00168 0.00118 -0.00244 128 3PX 0.00006 -0.00050 0.00015 -0.00057 0.00348 129 3PY 0.00020 0.00084 -0.00073 0.00109 -0.00177 130 3PZ 0.00003 0.00131 0.00020 -0.00013 -0.00069 131 4XX -0.00002 -0.00042 -0.00009 0.00000 0.00116 132 4YY -0.00003 0.00016 0.00008 0.00003 -0.00054 133 4ZZ 0.00005 0.00020 -0.00003 0.00006 -0.00028 134 4XY 0.00007 0.00012 -0.00001 -0.00014 -0.00057 135 4XZ 0.00000 0.00013 0.00004 0.00002 0.00001 136 4YZ 0.00006 0.00005 0.00000 -0.00017 -0.00075 137 17 C 1S -0.00023 0.00002 -0.00049 -0.00119 -0.00395 138 2S -0.00033 -0.00018 0.00157 0.00256 0.00909 139 2PX -0.00303 0.00041 0.00165 0.00365 0.01280 140 2PY 0.00006 0.00017 -0.00004 -0.00251 -0.00778 141 2PZ -0.00230 -0.00035 -0.00001 0.00257 0.01444 142 3S 0.00058 -0.00105 0.00107 0.00412 0.02238 143 3PX -0.00098 -0.00004 0.00105 0.00065 0.00207 144 3PY 0.00040 -0.00008 -0.00060 -0.00207 -0.00501 145 3PZ -0.00031 -0.00123 -0.00041 0.00165 0.02001 146 4XX -0.00019 0.00025 -0.00019 -0.00020 -0.00202 147 4YY -0.00004 0.00007 0.00014 0.00000 0.00006 148 4ZZ 0.00031 -0.00019 -0.00013 0.00004 0.00127 149 4XY 0.00009 -0.00012 -0.00011 -0.00010 -0.00027 150 4XZ -0.00008 -0.00001 -0.00002 0.00023 0.00117 151 4YZ 0.00006 -0.00002 0.00000 0.00003 -0.00017 152 18 H 1S 0.00024 -0.00012 -0.00035 -0.00030 -0.00175 153 2S 0.00034 -0.00022 -0.00047 -0.00064 -0.00420 154 19 H 1S 0.00009 0.00067 -0.00002 0.00092 -0.00009 155 2S 0.00017 0.00035 -0.00014 0.00034 0.00166 156 20 H 1S 0.00179 -0.00041 0.00013 0.00001 -0.00005 157 2S 0.00247 -0.00143 -0.00097 -0.00124 0.00583 158 21 H 1S -0.00016 -0.00007 0.00008 0.00005 0.00138 159 2S -0.00071 0.00003 0.00028 0.00037 0.00331 160 22 O 1S 0.00011 -0.00015 0.00008 0.00035 0.00193 161 2S 0.00019 0.00030 -0.00025 -0.00056 -0.00321 162 2PX 0.00175 0.00039 -0.00157 -0.00235 -0.01312 163 2PY 0.00080 0.00003 0.00030 0.00055 -0.00091 164 2PZ 0.00126 0.00039 -0.00023 -0.00099 -0.00622 165 3S -0.00071 0.00105 0.00000 -0.00266 -0.01666 166 3PX 0.00100 0.00048 -0.00090 -0.00222 -0.01378 167 3PY 0.00044 0.00009 0.00023 0.00028 -0.00189 168 3PZ 0.00118 0.00040 -0.00033 -0.00080 -0.00519 169 4XX 0.00002 -0.00005 0.00001 0.00018 0.00089 170 4YY 0.00006 0.00002 0.00000 0.00009 0.00023 171 4ZZ 0.00008 -0.00001 -0.00005 0.00003 0.00045 172 4XY 0.00007 0.00002 -0.00004 -0.00012 -0.00071 173 4XZ -0.00003 0.00001 -0.00001 0.00002 0.00014 174 4YZ 0.00005 0.00001 -0.00001 0.00001 -0.00006 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 0.00016 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 51 52 53 54 55 51 2S 0.15412 52 7 C 1S 0.01520 2.05302 53 2S -0.02314 -0.05098 0.30961 54 2PX -0.08514 0.00174 -0.00240 0.38956 55 2PY 0.00752 0.00479 -0.00152 -0.00081 0.41078 56 2PZ 0.04789 0.00053 0.00560 -0.00211 0.00224 57 3S -0.04539 -0.22033 0.29752 -0.02906 0.00405 58 3PX -0.03500 0.00086 0.00287 0.15939 -0.00329 59 3PY -0.00409 -0.02008 0.00340 -0.01136 0.15884 60 3PZ 0.01862 0.00294 -0.00336 0.01464 0.00040 61 4XX 0.00244 -0.01384 -0.00697 0.00129 0.00956 62 4YY -0.00410 -0.01739 0.00095 0.00098 -0.02307 63 4ZZ 0.00328 -0.01367 -0.00693 -0.00189 0.00955 64 4XY -0.00492 0.00011 -0.00017 0.01161 0.00131 65 4XZ 0.00132 0.00002 -0.00014 -0.01384 -0.00038 66 4YZ 0.00275 0.00001 0.00024 -0.00075 -0.00173 67 8 H 1S -0.02513 -0.05609 0.10545 0.00615 -0.27037 68 2S -0.02619 -0.01378 0.02461 0.01039 -0.24018 69 9 C 1S 0.00037 -0.00213 0.00469 -0.00148 0.00942 70 2S -0.00330 0.00465 -0.01036 0.00354 -0.01852 71 2PX -0.00453 -0.00006 -0.00039 -0.00076 -0.00050 72 2PY 0.00098 -0.00872 0.02521 -0.00269 0.03599 73 2PZ 0.01011 -0.00357 0.01853 -0.00311 0.00997 74 3S -0.00191 -0.00316 -0.01531 0.01059 -0.07190 75 3PX -0.00192 -0.00014 -0.00095 -0.00808 -0.00132 76 3PY -0.00098 -0.00489 0.01712 -0.00121 0.04884 77 3PZ 0.00537 0.00048 0.01076 -0.00098 0.00727 78 4XX 0.00068 -0.00040 0.00114 -0.00029 0.00053 79 4YY -0.00066 -0.00056 0.00070 -0.00016 0.00142 80 4ZZ 0.00055 0.00004 -0.00092 0.00019 -0.00081 81 4XY -0.00030 0.00003 -0.00011 -0.00004 -0.00029 82 4XZ -0.00159 -0.00009 0.00024 0.00073 0.00012 83 4YZ 0.00212 -0.00133 0.00308 -0.00070 0.00425 84 10 H 1S -0.00052 -0.00287 0.01063 0.00148 0.00839 85 2S -0.00038 -0.00446 0.01308 0.00369 0.01817 86 11 H 1S 0.01091 -0.00239 0.00977 -0.00445 0.00824 87 2S 0.01918 -0.00391 0.01187 -0.01815 0.01598 88 12 C 1S -0.00310 0.01012 -0.01684 0.00444 -0.02244 89 2S 0.01099 -0.01894 0.02796 -0.00997 0.04261 90 2PX 0.01247 -0.00257 0.00646 0.00828 0.00576 91 2PY -0.01171 0.01807 -0.03919 0.00902 -0.02612 92 2PZ -0.04000 0.05795 -0.12443 0.02037 -0.10189 93 3S 0.01982 0.01394 0.00921 -0.01707 0.07638 94 3PX 0.00005 0.00003 0.00120 0.00663 0.00188 95 3PY -0.01062 0.00620 -0.01202 0.01039 0.00042 96 3PZ -0.02654 0.00650 -0.03462 -0.00019 -0.04348 97 4XX -0.00122 0.00211 -0.00482 0.00185 -0.00119 98 4YY -0.00033 0.00099 -0.00257 0.00041 -0.00939 99 4ZZ 0.00091 -0.00507 0.00991 -0.00191 0.00725 100 4XY -0.00053 0.00024 -0.00038 -0.00143 0.00041 101 4XZ 0.00340 0.00058 -0.00112 -0.01081 -0.00071 102 4YZ 0.00114 -0.00352 0.00668 -0.00074 -0.00495 103 13 H 1S 0.00455 0.00784 -0.02083 -0.01371 -0.00095 104 2S 0.01102 0.01103 -0.02469 -0.03168 -0.00315 105 14 H 1S -0.01821 0.00688 -0.01983 0.01691 -0.00046 106 2S -0.03158 0.01274 -0.02778 0.05548 -0.00578 107 15 C 1S -0.00004 0.00100 -0.00200 0.00442 -0.00068 108 2S 0.00193 -0.00221 0.00672 -0.01220 0.00320 109 2PX 0.00386 -0.00277 0.00753 -0.01169 0.00241 110 2PY -0.00544 0.00136 -0.00428 0.01315 0.00408 111 2PZ 0.00044 0.00172 -0.00539 0.01087 -0.00327 112 3S 0.00094 -0.00413 0.00690 -0.02200 0.00687 113 3PX -0.00121 -0.00130 0.00119 -0.00258 0.00046 114 3PY -0.00545 0.00029 -0.00057 0.00767 -0.00040 115 3PZ -0.00227 0.00345 -0.00713 0.01860 -0.00516 116 4XX -0.00086 0.00092 -0.00128 0.00319 -0.00066 117 4YY 0.00031 0.00025 -0.00027 -0.00019 -0.00018 118 4ZZ 0.00073 -0.00081 0.00119 -0.00249 0.00090 119 4XY 0.00122 -0.00057 0.00104 -0.00284 0.00085 120 4XZ 0.00011 0.00011 -0.00015 -0.00023 0.00037 121 4YZ 0.00042 -0.00081 0.00133 -0.00278 0.00045 122 16 C 1S 0.00159 -0.00238 0.00631 -0.00740 0.01000 123 2S -0.00395 0.00640 -0.01146 0.02171 -0.01952 124 2PX -0.00168 0.00199 -0.00994 0.00635 -0.00660 125 2PY -0.00158 -0.01027 0.02746 -0.03211 0.03839 126 2PZ -0.00360 0.00353 -0.01014 0.01751 -0.00662 127 3S -0.01179 -0.00412 -0.02630 0.02820 -0.08007 128 3PX 0.00327 0.00008 -0.00475 0.00217 -0.00338 129 3PY -0.00187 -0.00453 0.01911 -0.02202 0.04771 130 3PZ -0.00466 -0.00269 -0.00686 0.00805 -0.00448 131 4XX 0.00263 -0.00029 0.00023 -0.00063 0.00026 132 4YY -0.00109 -0.00040 0.00039 -0.00089 0.00089 133 4ZZ -0.00088 -0.00016 0.00041 0.00006 0.00015 134 4XY -0.00132 0.00091 -0.00179 0.00519 -0.00369 135 4XZ -0.00067 0.00020 -0.00108 0.00088 -0.00075 136 4YZ -0.00118 0.00101 -0.00190 0.00521 -0.00246 137 17 C 1S -0.00581 0.01024 -0.02009 0.05362 -0.02237 138 2S 0.01274 -0.02111 0.03068 -0.11408 0.04276 139 2PX 0.02986 -0.04498 0.08939 -0.18312 0.08836 140 2PY -0.01540 0.02026 -0.04303 0.10346 -0.02777 141 2PZ 0.01844 -0.03710 0.07391 -0.15681 0.05676 142 3S 0.03025 0.01901 0.01533 -0.11847 0.07242 143 3PX 0.00577 0.00046 0.00969 -0.05463 0.03284 144 3PY -0.00910 0.00603 -0.00739 0.04708 0.00814 145 3PZ 0.02333 -0.00139 0.02341 -0.06787 0.02491 146 4XX -0.00302 -0.00364 0.00639 0.00358 0.00503 147 4YY -0.00010 0.00106 -0.00310 0.00380 -0.01019 148 4ZZ 0.00192 0.00054 -0.00136 0.00075 0.00087 149 4XY -0.00065 0.00298 -0.00535 0.00620 0.00490 150 4XZ 0.00279 -0.00473 0.00874 -0.01161 0.00543 151 4YZ -0.00017 0.00183 -0.00328 0.00347 0.00328 152 18 H 1S -0.00413 0.00320 -0.00506 0.01154 -0.00225 153 2S -0.00746 0.00611 -0.01072 0.02669 -0.00646 154 19 H 1S -0.00029 -0.00372 0.01040 -0.01865 0.00922 155 2S 0.00127 -0.00583 0.01237 -0.02702 0.01838 156 20 H 1S 0.00175 0.01135 -0.02359 0.02778 -0.00189 157 2S 0.00720 0.01649 -0.02755 0.05157 -0.00205 158 21 H 1S 0.00275 -0.00264 0.00342 -0.00733 0.00241 159 2S 0.00528 -0.00628 0.00861 -0.01903 0.00557 160 22 O 1S 0.00380 -0.00203 0.00616 -0.01185 -0.00080 161 2S -0.00777 0.00429 -0.01161 0.02483 0.00259 162 2PX -0.02874 0.01888 -0.03388 0.07593 -0.01342 163 2PY -0.00674 -0.00487 0.01135 -0.01303 -0.00477 164 2PZ -0.00653 0.01754 -0.02288 0.04765 -0.01895 165 3S -0.02493 0.00656 -0.02607 0.06857 0.00153 166 3PX -0.02486 0.01342 -0.02770 0.06533 -0.00956 167 3PY -0.00629 -0.00391 0.00751 -0.00801 -0.00476 168 3PZ -0.00705 0.01572 -0.02260 0.04741 -0.02044 169 4XX 0.00109 -0.00087 0.00152 -0.00648 0.00171 170 4YY 0.00013 -0.00059 0.00149 -0.00095 -0.00124 171 4ZZ 0.00074 0.00030 0.00004 0.00123 -0.00017 172 4XY -0.00157 0.00077 -0.00184 0.00410 -0.00094 173 4XZ 0.00023 -0.00011 0.00076 -0.00110 0.00026 174 4YZ 0.00002 0.00038 -0.00040 0.00050 0.00042 175 23 O 1S -0.00271 -0.00022 -0.00072 0.00075 -0.00064 176 2S 0.00670 -0.00067 0.00267 -0.00543 0.00318 177 2PX 0.00932 -0.00124 0.00965 -0.01137 0.00835 178 2PY -0.00689 0.00127 -0.00629 0.00720 -0.00980 179 2PZ -0.00486 0.00288 -0.00309 0.00683 -0.00819 180 3S 0.01532 0.00554 -0.00206 0.00432 0.00248 181 3PX 0.00864 0.00002 0.00787 -0.01029 0.00859 182 3PY -0.00506 0.00023 -0.00471 0.00198 -0.00993 183 3PZ -0.00295 0.00202 -0.00094 0.00362 -0.00675 184 4XX -0.00063 0.00006 -0.00003 0.00011 0.00047 185 4YY 0.00010 -0.00039 0.00048 -0.00091 0.00040 186 4ZZ 0.00015 -0.00063 0.00064 -0.00220 0.00101 187 4XY -0.00044 -0.00037 0.00034 -0.00084 0.00087 188 4XZ -0.00010 0.00008 -0.00016 0.00018 -0.00024 189 4YZ -0.00010 0.00009 -0.00037 0.00078 -0.00053 56 57 58 59 60 56 2PZ 0.38513 57 3S -0.03914 0.37838 58 3PX 0.00384 -0.01017 0.07328 59 3PY -0.02148 0.04099 -0.00761 0.08221 60 3PZ 0.17057 -0.03786 0.00692 -0.01547 0.08420 61 4XX -0.00981 -0.00643 0.00040 0.00322 -0.00395 62 4YY 0.00003 0.00360 0.00041 -0.00798 0.00020 63 4ZZ 0.00992 -0.00764 -0.00070 0.00270 0.00421 64 4XY -0.00047 -0.00085 0.00396 0.00024 0.00011 65 4XZ -0.00124 0.00048 -0.00485 0.00012 -0.00110 66 4YZ 0.01102 -0.00092 0.00000 -0.00147 0.00384 67 8 H 1S -0.00559 0.10705 0.00530 -0.09927 -0.00378 68 2S -0.01040 0.03219 0.00444 -0.08312 -0.00321 69 9 C 1S 0.00506 0.00531 -0.00032 0.00550 0.00372 70 2S -0.01621 -0.00622 -0.00056 -0.00892 -0.00950 71 2PX 0.00011 0.00389 -0.01604 0.00072 -0.00429 72 2PY 0.03447 0.02350 -0.00447 0.01229 0.03368 73 2PZ 0.02011 -0.01351 0.00113 -0.02858 0.02332 74 3S -0.01790 -0.01041 0.00190 -0.02970 -0.01136 75 3PX -0.00099 0.00356 -0.01089 0.00078 -0.00297 76 3PY 0.02825 0.01283 -0.00239 0.01602 0.02068 77 3PZ 0.01770 -0.00764 0.00082 -0.01102 0.01620 78 4XX 0.00062 0.00001 -0.00001 -0.00105 0.00138 79 4YY 0.00163 0.00026 0.00008 0.00025 -0.00021 80 4ZZ -0.00149 0.00021 0.00000 0.00109 -0.00064 81 4XY -0.00046 0.00037 -0.00093 0.00000 -0.00051 82 4XZ 0.00051 0.00059 0.00016 0.00013 0.00005 83 4YZ 0.00859 0.00178 -0.00015 0.00073 0.00419 84 10 H 1S 0.01857 0.00359 -0.00743 -0.00738 0.01370 85 2S 0.02417 0.00869 -0.00381 -0.00013 0.01439 86 11 H 1S 0.01572 -0.00128 0.00594 -0.00743 0.01668 87 2S 0.02059 0.00481 -0.00041 -0.00201 0.01736 88 12 C 1S -0.05650 -0.00154 0.00097 -0.00992 -0.01140 89 2S 0.11405 0.00836 -0.00150 0.01701 0.03224 90 2PX 0.01932 -0.00511 0.01574 -0.00183 0.01408 91 2PY -0.10246 -0.02468 0.00436 -0.01202 -0.05589 92 2PZ -0.28238 -0.10026 0.00525 -0.02272 -0.12381 93 3S 0.13171 -0.02290 -0.00299 0.01732 0.03950 94 3PX 0.01082 -0.00493 0.00781 -0.00117 0.00768 95 3PY -0.04926 -0.01337 0.00459 -0.00613 -0.02472 96 3PZ -0.14951 0.00042 -0.00194 0.00293 -0.06953 97 4XX -0.00734 -0.00480 0.00057 0.00004 -0.00297 98 4YY -0.00378 -0.00180 0.00012 -0.00368 -0.00170 99 4ZZ 0.00546 0.00954 -0.00058 0.00264 0.00262 100 4XY -0.00075 0.00007 -0.00156 0.00030 -0.00069 101 4XZ -0.00133 -0.00113 -0.00377 -0.00019 -0.00062 102 4YZ 0.00862 0.00490 -0.00008 -0.00346 0.00433 103 13 H 1S -0.03021 -0.02661 0.00099 0.00530 -0.01489 104 2S -0.05949 -0.02601 -0.00694 0.00404 -0.02413 105 14 H 1S -0.02874 -0.01809 -0.00084 0.00728 -0.01906 106 2S -0.05085 -0.03700 0.01362 -0.00096 -0.01976 107 15 C 1S 0.00209 -0.00482 0.00089 -0.00019 0.00156 108 2S -0.00577 0.00646 -0.00154 -0.00287 -0.00785 109 2PX -0.00720 0.02041 0.00007 0.00082 -0.01693 110 2PY -0.00095 0.00054 -0.00358 0.01085 0.00211 111 2PZ 0.00648 0.00954 0.00744 0.01141 0.00710 112 3S -0.00336 0.00706 -0.00630 -0.00113 -0.00685 113 3PX -0.00263 -0.00081 0.00034 -0.00385 -0.00562 114 3PY -0.00305 0.01395 0.00282 0.00624 -0.00198 115 3PZ 0.01014 -0.02263 0.00888 -0.00782 0.01124 116 4XX 0.00112 -0.00781 0.00181 -0.00356 0.00160 117 4YY 0.00031 -0.00235 -0.00084 -0.00081 0.00132 118 4ZZ -0.00086 0.01021 -0.00073 0.00482 -0.00256 119 4XY -0.00067 0.00314 -0.00208 0.00166 -0.00090 120 4XZ 0.00016 -0.00191 -0.00041 -0.00026 0.00117 121 4YZ -0.00110 0.00756 -0.00060 0.00198 -0.00177 122 16 C 1S -0.00175 0.00231 -0.00347 0.00225 -0.00298 123 2S 0.01103 -0.01533 0.01150 -0.00949 0.00837 124 2PX 0.00418 0.00754 0.01144 0.01434 0.00808 125 2PY -0.02273 0.04314 -0.02548 0.01141 -0.03356 126 2PZ 0.00638 -0.01993 0.02759 0.00951 0.00084 127 3S -0.03245 -0.01390 0.00703 -0.02114 -0.00869 128 3PX 0.00959 -0.00920 0.00133 -0.00218 0.00906 129 3PY -0.00644 0.02659 -0.00967 0.01495 -0.01358 130 3PZ -0.01932 -0.00878 0.01256 0.00272 -0.00975 131 4XX 0.00036 -0.00081 -0.00061 0.00042 -0.00082 132 4YY -0.00093 0.00016 0.00088 0.00021 0.00074 133 4ZZ -0.00068 0.00103 -0.00112 -0.00050 -0.00085 134 4XY 0.00338 -0.00207 0.00235 -0.00197 0.00145 135 4XZ -0.00019 0.00209 0.00072 0.00216 -0.00011 136 4YZ 0.00303 -0.00391 0.00295 -0.00154 0.00177 137 17 C 1S 0.02904 0.00639 0.00509 -0.00310 0.00884 138 2S -0.06655 0.01245 -0.02568 0.01528 -0.02323 139 2PX -0.12836 0.09416 -0.08169 0.04108 -0.05837 140 2PY 0.05760 -0.03998 0.05125 -0.00883 0.04554 141 2PZ -0.08310 0.11468 -0.06656 0.03991 -0.04220 142 3S -0.02482 -0.02575 -0.01992 0.00961 -0.00274 143 3PX -0.06168 -0.01108 -0.02162 0.00474 -0.02076 144 3PY 0.03754 -0.01134 0.02588 -0.00222 0.02535 145 3PZ -0.01505 0.02301 -0.02624 0.00795 -0.00800 146 4XX -0.00845 0.01624 0.00095 0.00595 -0.00585 147 4YY 0.00227 -0.00383 0.00108 -0.00386 0.00211 148 4ZZ 0.01064 -0.00984 0.00051 -0.00375 0.00530 149 4XY 0.00476 -0.00495 0.00192 0.00288 0.00308 150 4XZ -0.00046 0.01340 -0.00509 0.00449 -0.00153 151 4YZ 0.00086 -0.00372 0.00266 0.00127 -0.00011 152 18 H 1S 0.00446 -0.03261 0.00389 -0.01344 0.01039 153 2S 0.00899 -0.05536 0.00999 -0.02343 0.01635 154 19 H 1S -0.01492 0.02114 -0.02172 -0.00347 -0.01052 155 2S -0.02504 0.02086 -0.02243 0.00042 -0.01569 156 20 H 1S 0.03539 -0.07305 0.02040 -0.02073 0.01842 157 2S 0.07632 -0.08660 0.02620 -0.02718 0.03750 158 21 H 1S -0.00378 0.03671 0.00040 0.01850 -0.00783 159 2S -0.01303 0.07220 -0.00580 0.03553 -0.01814 160 22 O 1S 0.00126 -0.00403 0.00321 -0.00832 -0.00402 161 2S -0.00003 0.01461 -0.00573 0.01962 0.00778 162 2PX 0.01500 -0.12507 0.04438 -0.04531 0.02490 163 2PY -0.01074 0.04996 0.02773 -0.00738 -0.03227 164 2PZ 0.02326 -0.21442 0.01859 -0.09370 0.05238 165 3S -0.02385 0.00236 0.00009 0.02555 0.00991 166 3PX 0.00435 -0.09737 0.03412 -0.03515 0.01629 167 3PY -0.01457 0.03501 0.01828 -0.00403 -0.02435 168 3PZ 0.02715 -0.16079 0.01916 -0.06945 0.04285 169 4XX -0.00164 -0.00115 -0.00230 -0.00021 -0.00027 170 4YY 0.00029 0.00435 0.00155 -0.00065 -0.00204 171 4ZZ 0.00328 -0.00060 0.00063 -0.00019 0.00114 172 4XY 0.00072 -0.00471 0.00314 -0.00187 0.00099 173 4XZ -0.00010 -0.00139 -0.00070 -0.00107 0.00023 174 4YZ -0.00005 -0.00703 0.00014 -0.00289 0.00123 175 23 O 1S -0.00149 0.00874 -0.00107 0.00286 -0.00217 176 2S -0.00102 -0.01798 0.00051 -0.00529 0.00080 177 2PX -0.00301 -0.01632 -0.00529 -0.01816 -0.00942 178 2PY 0.00510 0.01151 0.01863 0.00215 0.01402 179 2PZ 0.00370 -0.01848 0.00491 -0.01794 0.01234 180 3S 0.02785 -0.04312 0.00503 -0.01233 0.02557 181 3PX 0.00453 -0.00842 -0.00586 -0.01122 -0.00238 182 3PY 0.00077 0.01166 0.01248 0.00207 0.00715 183 3PZ 0.00219 -0.01353 0.00170 -0.01501 0.00816 184 4XX -0.00057 -0.00092 0.00019 -0.00018 -0.00034 185 4YY -0.00150 0.00052 -0.00087 0.00001 -0.00185 186 4ZZ -0.00190 0.00329 -0.00131 0.00143 -0.00130 187 4XY -0.00090 0.00170 -0.00045 0.00112 -0.00031 188 4XZ 0.00024 -0.00036 0.00051 -0.00010 0.00020 189 4YZ 0.00052 0.00028 0.00028 0.00033 0.00009 61 62 63 64 65 61 4XX 0.00139 62 4YY -0.00065 0.00185 63 4ZZ -0.00002 -0.00073 0.00144 64 4XY 0.00011 -0.00004 -0.00004 0.00068 65 4XZ 0.00009 -0.00003 -0.00005 -0.00035 0.00116 66 4YZ -0.00028 0.00010 0.00018 -0.00004 0.00004 67 8 H 1S -0.00892 0.01706 -0.00935 -0.00076 -0.00008 68 2S -0.00724 0.01612 -0.00794 -0.00068 -0.00028 69 9 C 1S 0.00062 -0.00136 0.00006 0.00011 0.00029 70 2S -0.00137 0.00286 -0.00053 -0.00034 -0.00067 71 2PX -0.00078 0.00007 0.00065 0.00006 -0.00101 72 2PY 0.00214 -0.00709 0.00336 0.00060 -0.00031 73 2PZ 0.00283 -0.00089 -0.00030 0.00023 0.00133 74 3S -0.00294 0.00531 -0.00075 -0.00012 -0.00147 75 3PX -0.00017 0.00016 0.00007 -0.00001 -0.00016 76 3PY 0.00097 -0.00516 0.00311 0.00032 -0.00067 77 3PZ 0.00097 -0.00009 -0.00063 0.00009 0.00072 78 4XX 0.00022 -0.00016 -0.00003 0.00002 0.00008 79 4YY -0.00021 0.00004 0.00026 -0.00004 -0.00006 80 4ZZ 0.00004 -0.00008 -0.00005 0.00000 -0.00001 81 4XY -0.00001 0.00003 -0.00001 -0.00006 -0.00038 82 4XZ -0.00010 -0.00001 0.00010 -0.00001 -0.00012 83 4YZ -0.00013 -0.00016 0.00013 -0.00002 0.00000 84 10 H 1S 0.00034 -0.00104 0.00095 0.00011 -0.00101 85 2S 0.00089 -0.00192 0.00083 0.00012 -0.00109 86 11 H 1S 0.00118 -0.00108 0.00021 0.00004 0.00143 87 2S 0.00161 -0.00164 0.00010 -0.00016 0.00275 88 12 C 1S 0.00217 0.00162 -0.00584 0.00023 0.00065 89 2S -0.00521 -0.00335 0.01041 -0.00057 -0.00120 90 2PX -0.00163 -0.00026 0.00164 0.00121 0.01120 91 2PY 0.00080 0.00794 -0.00795 -0.00036 0.00055 92 2PZ 0.00813 0.00261 -0.00376 0.00090 0.00121 93 3S -0.00479 -0.00625 0.01306 -0.00059 -0.00184 94 3PX -0.00076 -0.00001 0.00068 0.00089 0.00531 95 3PY 0.00152 0.00293 -0.00417 0.00010 0.00032 96 3PZ 0.00315 0.00193 -0.00290 0.00003 0.00061 97 4XX 0.00042 -0.00025 0.00015 0.00008 -0.00008 98 4YY -0.00022 0.00082 -0.00048 -0.00006 -0.00002 99 4ZZ -0.00009 -0.00042 0.00005 -0.00004 0.00012 100 4XY 0.00008 -0.00004 -0.00003 -0.00004 -0.00040 101 4XZ -0.00008 -0.00002 0.00016 -0.00033 0.00084 102 4YZ -0.00036 0.00041 -0.00022 -0.00004 0.00002 103 13 H 1S 0.00032 -0.00285 0.00511 0.00019 0.00623 104 2S 0.00230 -0.00229 0.00172 -0.00050 0.00676 105 14 H 1S 0.00173 -0.00268 0.00338 0.00026 -0.00696 106 2S 0.00364 -0.00177 -0.00003 0.00177 -0.00636 107 15 C 1S 0.00009 0.00026 -0.00019 -0.00015 -0.00021 108 2S 0.00002 -0.00071 0.00059 0.00052 0.00085 109 2PX -0.00104 -0.00003 0.00125 0.00041 0.00087 110 2PY 0.00139 -0.00053 -0.00094 0.00063 -0.00055 111 2PZ -0.00035 0.00085 -0.00045 -0.00033 -0.00018 112 3S -0.00026 -0.00116 0.00103 0.00070 0.00142 113 3PX -0.00032 -0.00013 0.00070 0.00059 0.00001 114 3PY 0.00076 0.00020 -0.00087 0.00011 -0.00047 115 3PZ 0.00016 0.00052 0.00008 0.00024 -0.00048 116 4XX 0.00042 -0.00008 -0.00008 0.00011 -0.00021 117 4YY -0.00025 0.00011 0.00007 -0.00010 0.00005 118 4ZZ -0.00013 0.00001 -0.00006 -0.00008 0.00011 119 4XY -0.00020 -0.00004 0.00009 -0.00003 0.00011 120 4XZ 0.00001 -0.00005 -0.00002 -0.00002 0.00002 121 4YZ -0.00019 0.00009 0.00006 -0.00013 0.00003 122 16 C 1S -0.00021 -0.00124 0.00096 0.00086 -0.00014 123 2S 0.00012 0.00282 -0.00190 -0.00139 0.00012 124 2PX -0.00008 0.00096 -0.00180 -0.00102 0.00105 125 2PY 0.00321 -0.00725 0.00215 0.00615 0.00108 126 2PZ -0.00018 0.00077 -0.00130 -0.00030 0.00023 127 3S 0.00126 0.00599 -0.00530 -0.00177 0.00006 128 3PX -0.00056 0.00016 0.00045 -0.00035 -0.00038 129 3PY 0.00268 -0.00467 0.00092 0.00220 0.00102 130 3PZ 0.00127 0.00007 -0.00120 -0.00043 0.00014 131 4XX -0.00011 -0.00020 0.00017 0.00021 -0.00004 132 4YY 0.00014 0.00014 -0.00013 -0.00034 0.00020 133 4ZZ 0.00007 -0.00018 0.00012 0.00022 -0.00007 134 4XY 0.00002 0.00020 -0.00004 0.00014 -0.00016 135 4XZ 0.00002 0.00010 -0.00022 -0.00008 0.00005 136 4YZ -0.00020 0.00008 0.00023 0.00017 -0.00009 137 17 C 1S -0.00317 0.00110 -0.00072 0.00266 -0.00468 138 2S 0.00578 -0.00312 -0.00006 -0.00572 0.00944 139 2PX -0.00090 -0.00441 -0.00088 -0.00554 0.00819 140 2PY -0.00450 0.00806 -0.00251 -0.00403 -0.00622 141 2PZ 0.00537 -0.00084 -0.00862 -0.00617 0.00150 142 3S 0.00594 -0.00524 0.00101 -0.00602 0.01040 143 3PX 0.00149 -0.00252 0.00042 -0.00176 0.00321 144 3PY -0.00190 0.00212 0.00007 -0.00159 -0.00354 145 3PZ 0.00224 -0.00104 -0.00283 -0.00280 0.00111 146 4XX 0.00029 -0.00024 -0.00036 0.00027 -0.00045 147 4YY -0.00043 0.00088 -0.00036 -0.00017 -0.00016 148 4ZZ -0.00010 -0.00038 0.00067 0.00027 0.00015 149 4XY 0.00026 -0.00030 0.00016 0.00018 -0.00025 150 4XZ -0.00048 -0.00016 0.00004 -0.00038 0.00046 151 4YZ 0.00000 -0.00026 0.00036 0.00013 0.00011 152 18 H 1S 0.00146 -0.00049 -0.00037 0.00043 -0.00077 153 2S 0.00177 -0.00019 -0.00024 0.00079 -0.00167 154 19 H 1S 0.00128 -0.00131 0.00023 0.00084 0.00026 155 2S 0.00122 -0.00220 0.00092 0.00058 -0.00003 156 20 H 1S 0.00004 -0.00317 0.00628 0.00255 0.00376 157 2S -0.00147 -0.00284 0.00663 0.00326 0.00044 158 21 H 1S -0.00056 0.00024 -0.00021 -0.00027 0.00046 159 2S -0.00108 0.00048 -0.00082 -0.00098 0.00052 160 22 O 1S -0.00104 -0.00004 0.00024 -0.00008 0.00037 161 2S 0.00235 0.00011 -0.00052 0.00045 -0.00080 162 2PX 0.01076 -0.00230 -0.00259 0.00318 -0.00269 163 2PY 0.00123 0.00009 0.00015 -0.00002 -0.00018 164 2PZ 0.00197 -0.00015 0.00050 0.00149 -0.00089 165 3S 0.00142 0.00111 -0.00067 0.00097 -0.00331 166 3PX 0.00644 -0.00150 -0.00103 0.00273 -0.00254 167 3PY 0.00127 -0.00008 -0.00012 0.00018 -0.00006 168 3PZ 0.00192 0.00007 0.00027 0.00146 -0.00085 169 4XX 0.00046 -0.00024 -0.00014 -0.00015 0.00037 170 4YY -0.00005 0.00010 -0.00004 0.00001 0.00003 171 4ZZ -0.00018 -0.00006 0.00017 0.00011 0.00005 172 4XY 0.00040 0.00008 -0.00017 -0.00001 -0.00018 173 4XZ -0.00002 0.00002 -0.00011 -0.00003 -0.00012 174 4YZ 0.00014 -0.00012 0.00004 0.00010 0.00003 175 23 O 1S 0.00047 0.00003 -0.00029 -0.00005 0.00007 176 2S -0.00084 -0.00033 0.00055 0.00022 0.00014 177 2PX 0.00013 -0.00164 0.00261 0.00162 -0.00053 178 2PY -0.00032 0.00187 -0.00145 -0.00190 -0.00071 179 2PZ -0.00062 0.00108 0.00098 -0.00033 -0.00077 180 3S -0.00318 0.00028 0.00222 -0.00046 -0.00081 181 3PX -0.00051 -0.00123 0.00236 0.00107 -0.00051 182 3PY -0.00029 0.00164 -0.00124 -0.00159 -0.00035 183 3PZ -0.00036 0.00077 0.00068 -0.00020 -0.00049 184 4XX 0.00017 -0.00009 -0.00007 0.00007 0.00004 185 4YY 0.00010 -0.00008 -0.00001 0.00008 0.00009 186 4ZZ 0.00010 -0.00009 -0.00006 -0.00003 0.00010 187 4XY 0.00008 -0.00013 -0.00004 0.00004 0.00008 188 4XZ -0.00002 0.00001 0.00002 -0.00001 0.00001 189 4YZ -0.00002 0.00007 -0.00006 -0.00004 -0.00003 66 67 68 69 70 66 4YZ 0.00068 67 8 H 1S 0.00108 0.21819 68 2S 0.00071 0.17494 0.16159 69 9 C 1S -0.00116 -0.00704 -0.00832 2.05154 70 2S 0.00208 0.01404 0.01802 -0.05380 0.30601 71 2PX -0.00003 0.00053 0.00081 0.00053 0.00078 72 2PY -0.00762 -0.03513 -0.05862 -0.00223 0.00188 73 2PZ -0.00135 -0.00453 -0.02083 -0.00316 0.00328 74 3S 0.00257 0.04543 0.04394 -0.18745 0.28606 75 3PX -0.00003 0.00092 0.00111 0.00179 -0.00203 76 3PY -0.00327 -0.03582 -0.04596 0.00057 0.00364 77 3PZ -0.00068 -0.00186 -0.00676 0.00137 0.00354 78 4XX -0.00027 -0.00063 -0.00190 -0.01814 0.00083 79 4YY 0.00032 -0.00006 0.00051 -0.01548 -0.00521 80 4ZZ -0.00020 -0.00017 0.00002 -0.01597 -0.00412 81 4XY -0.00002 0.00023 0.00030 0.00009 -0.00008 82 4XZ -0.00002 0.00003 -0.00004 -0.00031 0.00081 83 4YZ 0.00022 -0.00184 -0.00262 -0.00174 0.00350 84 10 H 1S -0.00122 -0.00589 -0.01547 -0.05379 0.10515 85 2S -0.00120 -0.01208 -0.02102 -0.00797 0.02498 86 11 H 1S -0.00106 -0.00652 -0.01580 -0.05362 0.10275 87 2S -0.00104 -0.01109 -0.02033 -0.00534 0.01864 88 12 C 1S -0.00324 0.00909 0.00932 0.01065 -0.02006 89 2S 0.00626 -0.01899 -0.01884 -0.02006 0.03137 90 2PX 0.00072 -0.00247 -0.00454 -0.00120 0.00256 91 2PY 0.00528 0.02699 0.05316 -0.06231 0.12701 92 2PZ -0.00933 0.02324 0.04899 0.00423 -0.00788 93 3S 0.00695 -0.05104 -0.04957 0.00323 0.01290 94 3PX 0.00035 -0.00104 -0.00111 -0.00004 0.00044 95 3PY 0.00230 0.00614 0.01690 -0.01352 0.03983 96 3PZ -0.00509 0.01939 0.02845 0.00384 -0.00889 97 4XX -0.00047 -0.00157 -0.00084 0.00233 -0.00541 98 4YY 0.00017 0.00623 0.00688 -0.00690 0.01191 99 4ZZ -0.00003 -0.00179 -0.00434 0.00200 -0.00471 100 4XY -0.00003 -0.00042 -0.00031 0.00008 -0.00020 101 4XZ -0.00003 -0.00017 -0.00005 -0.00016 0.00034 102 4YZ 0.00026 0.00551 0.00302 -0.00032 0.00028 103 13 H 1S -0.00201 -0.01311 -0.01041 0.00759 -0.01870 104 2S -0.00311 -0.01254 -0.00952 0.00901 -0.01931 105 14 H 1S -0.00211 -0.01155 -0.00804 0.00908 -0.02193 106 2S -0.00316 -0.00962 -0.00362 0.01100 -0.02277 107 15 C 1S -0.00023 0.00073 0.00353 -0.00063 0.00116 108 2S 0.00051 -0.00276 -0.01131 0.00102 -0.00333 109 2PX 0.00017 -0.00011 -0.00830 0.00114 -0.00360 110 2PY -0.00003 -0.00447 0.00241 -0.00043 -0.00061 111 2PZ -0.00028 0.00364 0.01294 0.00373 -0.00581 112 3S 0.00060 -0.00574 -0.01507 0.00328 -0.00301 113 3PX 0.00027 -0.00090 -0.00509 -0.00010 0.00186 114 3PY -0.00008 0.00105 0.00195 -0.00148 0.00201 115 3PZ 0.00010 0.00169 0.00515 0.00235 -0.00368 116 4XX 0.00009 -0.00050 -0.00103 -0.00040 0.00010 117 4YY -0.00007 0.00032 0.00102 -0.00015 0.00022 118 4ZZ -0.00002 0.00020 0.00058 0.00018 -0.00016 119 4XY -0.00001 -0.00019 -0.00010 0.00011 -0.00062 120 4XZ 0.00000 -0.00032 0.00005 -0.00014 0.00016 121 4YZ -0.00003 0.00055 -0.00021 0.00022 -0.00050 122 16 C 1S 0.00058 -0.00686 -0.00969 -0.00252 0.00418 123 2S -0.00089 0.01345 0.01909 0.00448 -0.01311 124 2PX -0.00069 0.00353 0.01126 0.00659 -0.01391 125 2PY 0.00369 -0.03466 -0.06570 0.00022 -0.00381 126 2PZ -0.00034 0.00251 0.01302 0.00917 -0.02287 127 3S -0.00194 0.04888 0.05777 0.00941 -0.00791 128 3PX -0.00038 -0.00005 0.00044 0.00457 -0.01120 129 3PY 0.00146 -0.03218 -0.04612 0.00157 -0.00727 130 3PZ -0.00046 0.00061 0.00379 0.00822 -0.00764 131 4XX 0.00011 -0.00084 -0.00114 0.00029 -0.00099 132 4YY -0.00021 0.00041 0.00134 0.00036 -0.00105 133 4ZZ 0.00018 -0.00056 -0.00181 -0.00178 0.00299 134 4XY 0.00013 0.00177 0.00169 0.00018 -0.00057 135 4XZ -0.00005 0.00049 0.00162 -0.00068 0.00157 136 4YZ 0.00005 0.00090 0.00130 0.00021 -0.00060 137 17 C 1S 0.00177 0.00803 0.01086 -0.00254 0.00516 138 2S -0.00360 -0.01790 -0.02003 0.00511 -0.00791 139 2PX -0.00449 -0.02713 -0.04118 0.00529 -0.00884 140 2PY -0.00264 0.02593 0.05931 0.00294 -0.00333 141 2PZ -0.00257 -0.00712 -0.01713 0.00464 -0.00797 142 3S -0.00242 -0.04485 -0.04572 0.01061 -0.02802 143 3PX -0.00253 -0.02038 -0.02158 0.00088 -0.00071 144 3PY -0.00081 0.00085 0.01064 0.00138 -0.00296 145 3PZ -0.00016 -0.00886 -0.01394 0.00266 -0.00991 146 4XX -0.00017 -0.00091 -0.00252 -0.00001 0.00018 147 4YY -0.00006 0.00662 0.00807 -0.00008 0.00016 148 4ZZ 0.00048 -0.00235 -0.00336 -0.00039 0.00068 149 4XY 0.00008 -0.00498 -0.00239 0.00011 -0.00030 150 4XZ -0.00004 -0.00026 -0.00171 0.00041 -0.00083 151 4YZ 0.00002 -0.00339 -0.00252 0.00004 -0.00050 152 18 H 1S 0.00034 -0.00241 -0.00353 -0.00120 0.00158 153 2S 0.00041 -0.00154 -0.00168 -0.00199 0.00328 154 19 H 1S 0.00059 -0.00622 -0.01824 -0.00604 0.01227 155 2S 0.00056 -0.01246 -0.02491 -0.00814 0.02021 156 20 H 1S 0.00160 -0.01629 -0.01948 -0.00103 0.00055 157 2S 0.00314 -0.01795 -0.02112 -0.00250 0.00183 158 21 H 1S -0.00020 0.00142 0.00404 0.00271 -0.00427 159 2S -0.00064 0.00336 0.00884 0.00032 -0.00008 160 22 O 1S 0.00030 0.00172 -0.00532 0.00050 -0.00106 161 2S -0.00033 -0.00395 0.01031 -0.00045 0.00165 162 2PX 0.00129 -0.01257 -0.01449 -0.00323 0.00572 163 2PY 0.00070 0.00546 -0.02173 -0.00002 -0.00013 164 2PZ 0.00040 -0.00302 -0.00420 -0.00296 0.00625 165 3S -0.00233 -0.00380 0.02418 -0.00525 0.00947 166 3PX 0.00051 -0.00974 -0.01041 -0.00337 0.00717 167 3PY 0.00032 0.00420 -0.01408 -0.00097 0.00042 168 3PZ 0.00070 -0.00007 0.00059 -0.00312 0.00530 169 4XX 0.00002 -0.00110 -0.00164 0.00037 -0.00011 170 4YY 0.00012 0.00128 -0.00067 0.00025 -0.00027 171 4ZZ 0.00017 -0.00011 -0.00030 0.00034 -0.00018 172 4XY -0.00004 0.00011 0.00039 -0.00008 0.00012 173 4XZ 0.00001 0.00006 -0.00028 0.00001 0.00004 174 4YZ 0.00004 -0.00090 -0.00125 -0.00017 0.00013 175 23 O 1S 0.00002 0.00023 -0.00077 -0.00081 0.00140 176 2S 0.00000 -0.00182 -0.00013 0.00236 -0.00289 177 2PX 0.00111 -0.00875 -0.02469 0.00479 -0.01640 178 2PY -0.00077 0.01135 0.01730 0.00076 0.00279 179 2PZ 0.00003 0.00543 -0.00037 0.00316 -0.01367 180 3S -0.00043 -0.00102 0.00655 0.00081 -0.00737 181 3PX 0.00076 -0.00743 -0.01886 0.00184 -0.01121 182 3PY -0.00062 0.01042 0.01470 0.00014 0.00355 183 3PZ 0.00014 0.00472 -0.00033 0.00137 -0.00830 184 4XX 0.00006 -0.00054 -0.00078 0.00034 -0.00064 185 4YY 0.00005 -0.00042 -0.00098 0.00021 -0.00014 186 4ZZ 0.00002 -0.00047 -0.00064 -0.00008 0.00099 187 4XY 0.00002 -0.00061 -0.00065 -0.00015 0.00074 188 4XZ 0.00000 0.00011 0.00008 -0.00016 0.00003 189 4YZ -0.00004 0.00042 0.00094 -0.00019 0.00071 71 72 73 74 75 71 2PX 0.41276 72 2PY -0.00173 0.38130 73 2PZ 0.00173 0.00898 0.38501 74 3S -0.00722 -0.00475 -0.03191 0.30554 75 3PX 0.18595 -0.00109 -0.00060 -0.00641 0.08490 76 3PY 0.00086 0.17520 0.00427 -0.00287 -0.00022 77 3PZ -0.00241 0.00507 0.18467 -0.01986 -0.00271 78 4XX -0.00301 0.01098 0.01520 0.00074 -0.00139 79 4YY 0.00013 -0.01559 -0.00009 -0.00444 0.00009 80 4ZZ 0.00293 0.00820 -0.01088 -0.00219 0.00130 81 4XY 0.01564 -0.00040 0.00017 -0.00055 0.00708 82 4XZ 0.01918 0.00008 0.00271 0.00067 0.00841 83 4YZ 0.00024 0.00149 0.01115 0.00290 -0.00002 84 10 H 1S 0.21285 0.08997 0.13583 0.08382 0.09415 85 2S 0.18939 0.07452 0.12248 0.00630 0.08407 86 11 H 1S -0.22736 0.09234 0.10876 0.09101 -0.10334 87 2S -0.19538 0.07466 0.09645 0.00721 -0.08625 88 12 C 1S -0.00120 0.06231 0.00423 0.00323 -0.00004 89 2S 0.00256 -0.12701 -0.00788 0.01290 0.00044 90 2PX 0.00004 0.00101 -0.00478 0.00779 -0.00240 91 2PY -0.00101 -0.31593 0.00511 0.12945 -0.00091 92 2PZ -0.00478 -0.00511 0.01504 -0.00820 -0.00032 93 3S 0.00779 -0.12945 -0.00820 -0.00339 0.00256 94 3PX -0.00240 0.00091 -0.00032 0.00256 -0.00241 95 3PY -0.00040 -0.14926 0.01851 0.03489 -0.00017 96 3PZ -0.00252 -0.00394 -0.00368 -0.01120 0.00082 97 4XX -0.00023 0.00731 0.00085 -0.00602 -0.00001 98 4YY 0.00027 -0.00849 0.00021 0.01302 0.00002 99 4ZZ -0.00005 0.00824 0.00152 -0.00545 -0.00007 100 4XY 0.01157 0.00019 0.00041 -0.00073 0.00534 101 4XZ -0.00027 -0.00014 -0.00080 0.00078 -0.00008 102 4YZ 0.00023 0.00024 0.01042 0.00034 0.00003 103 13 H 1S -0.01962 0.02873 -0.01318 -0.02322 -0.00924 104 2S -0.03850 0.05198 -0.01488 -0.02112 -0.01704 105 14 H 1S 0.01958 0.02899 -0.00456 -0.03357 0.01021 106 2S 0.03713 0.05132 -0.00343 -0.03142 0.01687 107 15 C 1S -0.00365 -0.00058 0.00151 0.00170 -0.00192 108 2S 0.00929 0.00137 -0.00371 0.00157 0.00337 109 2PX 0.00722 0.00247 -0.00523 0.00308 0.00262 110 2PY 0.00353 0.00084 -0.00545 0.01255 -0.00063 111 2PZ 0.01948 -0.00420 -0.00575 -0.02454 0.00958 112 3S 0.01420 0.00399 -0.00877 0.00278 0.00660 113 3PX -0.00647 -0.00252 -0.00191 0.00637 -0.00291 114 3PY -0.00329 0.00147 -0.00475 0.00632 -0.00017 115 3PZ 0.01752 -0.00411 -0.00655 -0.00634 0.00768 116 4XX -0.00094 -0.00068 0.00045 0.00189 -0.00058 117 4YY -0.00034 -0.00006 -0.00026 -0.00039 -0.00013 118 4ZZ 0.00053 0.00030 -0.00039 -0.00168 0.00036 119 4XY 0.00003 -0.00012 0.00032 0.00030 -0.00023 120 4XZ -0.00065 -0.00008 -0.00009 -0.00070 -0.00018 121 4YZ 0.00040 -0.00012 0.00008 -0.00091 0.00073 122 16 C 1S -0.00564 0.00049 -0.00707 0.00448 -0.00604 123 2S 0.01409 -0.00285 0.02463 -0.01032 0.00660 124 2PX 0.01375 -0.00060 0.03288 -0.02583 0.00752 125 2PY 0.00829 0.00485 0.00020 0.01596 0.00785 126 2PZ 0.01351 -0.00694 0.03366 -0.04223 -0.00418 127 3S 0.03810 0.00496 0.00343 0.00632 0.01686 128 3PX 0.02610 0.00610 0.03777 -0.00982 0.01165 129 3PY 0.01738 0.00227 0.02398 -0.01165 0.01117 130 3PZ 0.01312 -0.00356 0.00079 -0.01092 0.00196 131 4XX 0.00000 -0.00016 0.00319 -0.00147 -0.00071 132 4YY 0.00056 -0.00135 0.00310 -0.00392 0.00051 133 4ZZ -0.00149 0.00182 -0.00939 0.00587 -0.00011 134 4XY 0.00014 -0.00097 0.00220 0.00044 -0.00018 135 4XZ -0.00056 0.00151 -0.00523 0.00038 -0.00013 136 4YZ 0.00067 0.00011 0.00060 -0.00161 -0.00006 137 17 C 1S 0.00064 -0.00226 -0.00841 0.01212 0.00064 138 2S -0.00110 0.00498 0.01279 -0.02538 0.00236 139 2PX -0.00326 0.01221 0.01226 -0.03596 -0.00085 140 2PY 0.00437 -0.00712 0.01374 -0.02519 -0.00024 141 2PZ -0.00133 0.00988 0.01074 -0.02211 0.00396 142 3S -0.01370 0.00772 0.07535 -0.06839 -0.00219 143 3PX -0.00977 0.01480 0.00179 -0.00767 -0.00457 144 3PY 0.01170 -0.00238 0.01712 -0.01690 0.00526 145 3PZ -0.00499 -0.00088 0.02154 -0.01555 -0.00104 146 4XX 0.00051 0.00120 -0.00062 0.00086 0.00049 147 4YY 0.00038 -0.00175 0.00114 0.00021 -0.00004 148 4ZZ -0.00089 0.00040 -0.00082 0.00135 -0.00056 149 4XY 0.00045 0.00058 0.00040 -0.00073 0.00003 150 4XZ -0.00047 0.00101 0.00100 -0.00303 -0.00007 151 4YZ 0.00030 -0.00080 0.00097 -0.00134 -0.00017 152 18 H 1S -0.00481 -0.00151 0.00278 0.00667 -0.00259 153 2S -0.01078 -0.00552 0.00282 0.01125 -0.00550 154 19 H 1S -0.00312 0.00863 -0.03154 0.03359 0.00593 155 2S -0.01075 0.01126 -0.06317 0.04504 0.00119 156 20 H 1S -0.00092 -0.00127 -0.00031 0.00605 -0.00232 157 2S 0.00307 -0.00294 -0.00208 0.01343 -0.00220 158 21 H 1S 0.00924 0.00113 -0.00208 -0.01646 0.00455 159 2S -0.00785 0.00092 0.00569 -0.01820 -0.00275 160 22 O 1S -0.00045 -0.00007 0.00155 -0.00237 0.00065 161 2S 0.00026 -0.00151 -0.00181 0.00621 -0.00232 162 2PX 0.00132 0.00213 -0.00836 0.02780 0.00097 163 2PY 0.00394 0.00488 -0.00491 0.00445 0.01059 164 2PZ -0.00735 -0.00101 0.00100 0.00667 -0.00942 165 3S 0.00527 0.00707 -0.02017 0.01570 -0.00197 166 3PX 0.00248 0.00426 -0.01229 0.02332 0.00046 167 3PY 0.00453 0.00433 -0.00614 0.00467 0.00837 168 3PZ -0.00678 -0.00244 0.00043 0.00769 -0.00725 169 4XX -0.00076 -0.00031 0.00054 -0.00028 -0.00015 170 4YY 0.00010 -0.00063 0.00053 0.00030 0.00043 171 4ZZ -0.00018 -0.00072 0.00035 -0.00069 -0.00014 172 4XY 0.00019 -0.00016 -0.00024 0.00041 0.00019 173 4XZ -0.00022 0.00024 -0.00001 0.00000 -0.00011 174 4YZ 0.00002 -0.00010 -0.00015 0.00011 -0.00018 175 23 O 1S -0.00324 0.00141 -0.00342 0.00971 -0.00213 176 2S 0.00727 -0.00427 0.00369 -0.01962 0.00505 177 2PX 0.01337 -0.00542 0.01499 0.00135 0.00325 178 2PY 0.00522 -0.00520 -0.00420 -0.03636 0.01463 179 2PZ 0.02170 -0.00598 -0.00501 0.00327 0.01380 180 3S 0.01566 -0.00270 0.03214 -0.03687 0.00947 181 3PX 0.00755 -0.00185 0.01573 0.00372 0.00201 182 3PY -0.00121 -0.00367 -0.00977 -0.02137 0.00794 183 3PZ 0.01355 -0.00504 -0.00633 0.00365 0.00936 184 4XX 0.00069 -0.00068 0.00005 -0.00052 0.00032 185 4YY 0.00033 -0.00041 -0.00077 0.00197 -0.00048 186 4ZZ -0.00103 0.00009 -0.00314 0.00101 -0.00013 187 4XY -0.00038 0.00052 -0.00116 -0.00013 0.00021 188 4XZ -0.00121 0.00018 0.00013 0.00013 -0.00067 189 4YZ -0.00138 0.00037 0.00027 0.00009 -0.00076 76 77 78 79 80 76 3PY 0.08708 77 3PZ 0.00460 0.09966 78 4XX 0.00469 0.00708 0.00112 79 4YY -0.00628 -0.00038 -0.00039 0.00123 80 4ZZ 0.00327 -0.00452 -0.00008 -0.00030 0.00093 81 4XY -0.00008 0.00001 -0.00012 0.00003 0.00010 82 4XZ 0.00039 0.00132 -0.00008 0.00002 0.00008 83 4YZ 0.00109 0.00560 0.00052 -0.00023 -0.00035 84 10 H 1S 0.04358 0.06521 0.00670 -0.00521 -0.00128 85 2S 0.03491 0.05817 0.00550 -0.00370 -0.00039 86 11 H 1S 0.04146 0.05389 0.00914 -0.00542 -0.00381 87 2S 0.02894 0.04085 0.00779 -0.00374 -0.00295 88 12 C 1S 0.01352 0.00384 0.00233 -0.00690 0.00200 89 2S -0.03983 -0.00889 -0.00541 0.01191 -0.00471 90 2PX 0.00040 -0.00252 -0.00023 0.00027 -0.00005 91 2PY -0.14926 0.00394 -0.00731 0.00849 -0.00824 92 2PZ -0.01851 -0.00368 0.00085 0.00021 0.00152 93 3S -0.03489 -0.01120 -0.00602 0.01302 -0.00545 94 3PX 0.00017 0.00082 -0.00001 0.00002 -0.00007 95 3PY -0.06863 0.01069 -0.00307 0.00467 -0.00445 96 3PZ -0.01069 -0.00839 -0.00005 0.00039 0.00108 97 4XX 0.00307 -0.00005 0.00021 -0.00011 0.00026 98 4YY -0.00467 0.00039 -0.00011 -0.00003 -0.00024 99 4ZZ 0.00445 0.00108 0.00026 -0.00024 0.00015 100 4XY 0.00016 0.00008 -0.00006 -0.00002 0.00009 101 4XZ -0.00001 -0.00052 -0.00004 0.00005 0.00001 102 4YZ -0.00012 0.00538 0.00042 -0.00008 -0.00033 103 13 H 1S 0.01580 -0.01221 -0.00028 0.00233 0.00096 104 2S 0.02205 -0.01042 0.00098 -0.00083 0.00190 105 14 H 1S 0.01686 -0.00681 -0.00017 0.00190 0.00116 106 2S 0.02324 -0.00100 0.00084 -0.00132 0.00229 107 15 C 1S 0.00077 0.00096 -0.00017 0.00003 -0.00012 108 2S -0.00099 -0.00470 -0.00004 -0.00040 0.00034 109 2PX 0.00072 -0.00589 0.00015 -0.00045 0.00035 110 2PY -0.00262 -0.00777 -0.00030 0.00016 0.00019 111 2PZ -0.00623 0.00036 0.00041 0.00018 -0.00026 112 3S 0.00136 -0.00684 -0.00024 -0.00048 0.00055 113 3PX -0.00144 -0.00426 0.00006 -0.00009 -0.00014 114 3PY -0.00115 -0.00867 -0.00010 -0.00003 0.00012 115 3PZ -0.00492 -0.00731 -0.00006 0.00012 -0.00028 116 4XX -0.00054 -0.00109 0.00002 -0.00002 -0.00007 117 4YY -0.00026 -0.00071 -0.00002 0.00003 -0.00002 118 4ZZ 0.00062 0.00194 0.00000 0.00002 0.00007 119 4XY -0.00115 -0.00124 0.00006 0.00003 -0.00006 120 4XZ -0.00028 -0.00028 0.00002 0.00000 -0.00001 121 4YZ -0.00106 -0.00235 0.00004 0.00003 -0.00004 122 16 C 1S 0.00022 -0.00566 -0.00053 0.00025 -0.00113 123 2S -0.00457 0.01454 0.00085 -0.00103 0.00133 124 2PX -0.00470 0.02604 0.00027 -0.00194 0.00396 125 2PY 0.00630 -0.01041 -0.00025 -0.00151 0.00164 126 2PZ -0.01278 0.04168 0.00051 -0.00195 0.00335 127 3S -0.00970 -0.00181 0.00051 -0.00251 0.00234 128 3PX -0.00145 0.01279 0.00131 -0.00087 0.00060 129 3PY 0.00520 0.00758 0.00066 -0.00023 -0.00002 130 3PZ -0.00668 0.00529 -0.00027 -0.00102 0.00158 131 4XX 0.00059 0.00499 0.00007 -0.00012 0.00018 132 4YY -0.00060 0.00147 0.00006 0.00030 -0.00025 133 4ZZ 0.00040 -0.00792 -0.00023 -0.00008 0.00008 134 4XY -0.00049 0.00130 -0.00003 0.00010 0.00004 135 4XZ 0.00120 -0.00015 -0.00024 -0.00015 0.00045 136 4YZ -0.00046 0.00087 -0.00001 0.00004 0.00005 137 17 C 1S 0.00022 -0.00436 -0.00040 -0.00006 0.00030 138 2S 0.00149 0.00708 0.00088 0.00013 -0.00025 139 2PX 0.00804 0.01062 0.00102 -0.00019 0.00009 140 2PY -0.00448 0.01296 0.00032 0.00199 -0.00154 141 2PZ 0.01030 0.00345 0.00080 -0.00049 0.00025 142 3S 0.00424 0.03902 0.00332 0.00113 -0.00232 143 3PX 0.00924 0.00106 0.00055 -0.00048 0.00021 144 3PY 0.00242 0.00939 0.00029 0.00169 -0.00147 145 3PZ 0.00143 0.00964 0.00093 -0.00013 -0.00034 146 4XX 0.00086 -0.00143 -0.00002 -0.00003 0.00008 147 4YY -0.00179 0.00120 0.00003 0.00001 -0.00002 148 4ZZ 0.00069 -0.00027 -0.00003 -0.00002 -0.00005 149 4XY 0.00055 0.00061 -0.00001 -0.00006 0.00010 150 4XZ 0.00053 0.00098 0.00007 0.00006 -0.00004 151 4YZ -0.00055 0.00117 0.00000 -0.00004 0.00008 152 18 H 1S -0.00143 -0.00268 -0.00005 0.00002 -0.00028 153 2S -0.00422 -0.00708 0.00002 0.00015 -0.00072 154 19 H 1S 0.00716 -0.03760 -0.00052 -0.00001 -0.00062 155 2S 0.00784 -0.05671 -0.00156 -0.00003 -0.00030 156 20 H 1S -0.00204 0.00205 -0.00011 -0.00025 0.00013 157 2S 0.00021 0.00176 -0.00042 -0.00023 0.00016 158 21 H 1S -0.00082 0.00558 0.00036 -0.00008 0.00017 159 2S 0.00195 0.01799 0.00049 0.00014 0.00024 160 22 O 1S 0.00037 0.00203 0.00012 -0.00006 -0.00009 161 2S -0.00187 -0.00469 -0.00040 -0.00001 0.00011 162 2PX 0.00897 -0.00512 -0.00037 -0.00118 0.00060 163 2PY 0.00445 -0.01502 -0.00005 -0.00062 0.00073 164 2PZ 0.00997 0.01360 0.00004 -0.00083 -0.00058 165 3S 0.00168 -0.01648 -0.00096 0.00016 0.00036 166 3PX 0.00916 -0.00468 -0.00054 -0.00087 0.00060 167 3PY 0.00267 -0.01312 -0.00008 -0.00053 0.00064 168 3PZ 0.00574 0.00908 -0.00005 -0.00053 -0.00045 169 4XX -0.00008 0.00016 0.00002 -0.00005 0.00000 170 4YY -0.00036 -0.00033 0.00001 -0.00002 0.00002 171 4ZZ -0.00037 0.00081 0.00000 0.00000 0.00000 172 4XY 0.00025 -0.00015 -0.00001 0.00000 -0.00001 173 4XZ 0.00040 0.00011 0.00001 -0.00001 -0.00001 174 4YZ 0.00027 0.00020 0.00001 -0.00006 0.00001 175 23 O 1S 0.00154 -0.00242 -0.00020 -0.00008 0.00034 176 2S -0.00342 0.00452 0.00030 0.00015 -0.00067 177 2PX -0.01696 -0.02304 0.00164 -0.00041 -0.00167 178 2PY -0.00680 -0.01199 0.00000 0.00056 -0.00028 179 2PZ -0.03240 -0.06827 0.00069 0.00017 -0.00101 180 3S -0.00214 0.01992 0.00134 0.00073 -0.00167 181 3PX -0.01119 -0.01717 0.00136 -0.00012 -0.00143 182 3PY -0.00534 -0.01244 -0.00021 0.00035 -0.00008 183 3PZ -0.02288 -0.05037 0.00044 0.00028 -0.00102 184 4XX -0.00076 -0.00045 -0.00001 -0.00006 0.00008 185 4YY 0.00020 0.00040 -0.00008 0.00000 0.00005 186 4ZZ 0.00011 -0.00202 -0.00009 0.00000 0.00002 187 4XY 0.00086 0.00019 -0.00009 -0.00001 0.00010 188 4XZ -0.00041 -0.00048 0.00002 -0.00004 0.00003 189 4YZ 0.00133 0.00262 -0.00003 0.00003 0.00001 81 82 83 84 85 81 4XY 0.00093 82 4XZ 0.00071 0.00129 83 4YZ 0.00001 0.00011 0.00085 84 10 H 1S 0.00846 0.01175 0.00603 0.21534 85 2S 0.00804 0.01094 0.00493 0.17001 0.15203 86 11 H 1S -0.00923 -0.01025 0.00491 -0.02493 -0.04766 87 2S -0.00850 -0.01026 0.00367 -0.04824 -0.04974 88 12 C 1S -0.00008 -0.00016 0.00032 0.00759 0.00901 89 2S 0.00020 0.00034 -0.00028 -0.01870 -0.01931 90 2PX -0.01157 -0.00027 -0.00023 -0.01962 -0.03850 91 2PY 0.00019 0.00014 0.00024 -0.02873 -0.05198 92 2PZ -0.00041 -0.00080 -0.01042 -0.01318 -0.01488 93 3S 0.00073 0.00078 -0.00034 -0.02322 -0.02112 94 3PX -0.00534 -0.00008 -0.00003 -0.00924 -0.01704 95 3PY 0.00016 0.00001 -0.00012 -0.01580 -0.02205 96 3PZ -0.00008 -0.00052 -0.00538 -0.01221 -0.01042 97 4XX 0.00006 -0.00004 -0.00042 -0.00028 0.00098 98 4YY 0.00002 0.00005 0.00008 0.00233 -0.00083 99 4ZZ -0.00009 0.00001 0.00033 0.00096 0.00190 100 4XY 0.00087 0.00055 0.00002 0.00680 0.00690 101 4XZ -0.00055 0.00000 -0.00010 -0.00135 -0.00245 102 4YZ 0.00002 0.00010 0.00056 0.00413 0.00367 103 13 H 1S -0.00680 -0.00135 -0.00413 -0.02796 -0.03219 104 2S -0.00690 -0.00245 -0.00367 -0.03219 -0.03528 105 14 H 1S 0.00703 0.00089 -0.00308 0.01572 0.03051 106 2S 0.00672 0.00174 -0.00263 0.02908 0.04104 107 15 C 1S -0.00015 -0.00038 -0.00004 -0.00148 -0.00190 108 2S 0.00010 0.00079 0.00002 0.00355 0.00529 109 2PX 0.00023 0.00074 -0.00001 0.00277 0.00568 110 2PY 0.00027 0.00068 -0.00035 0.00100 0.00266 111 2PZ 0.00081 0.00079 -0.00024 0.00485 0.00689 112 3S 0.00010 0.00115 0.00009 0.00528 0.00624 113 3PX -0.00005 -0.00020 0.00001 -0.00304 -0.00198 114 3PY -0.00025 0.00000 -0.00026 -0.00225 -0.00179 115 3PZ 0.00037 0.00054 -0.00023 0.00347 0.00336 116 4XX -0.00004 -0.00005 -0.00001 -0.00050 -0.00070 117 4YY -0.00003 -0.00002 -0.00001 -0.00025 0.00001 118 4ZZ 0.00007 0.00004 0.00003 0.00028 0.00027 119 4XY 0.00001 -0.00001 0.00001 -0.00012 0.00041 120 4XZ -0.00002 -0.00004 0.00000 -0.00030 -0.00012 121 4YZ 0.00002 -0.00004 0.00000 -0.00004 0.00052 122 16 C 1S -0.00004 -0.00155 -0.00003 -0.00664 -0.00816 123 2S 0.00040 0.00369 0.00064 0.01694 0.02483 124 2PX -0.00010 0.00561 0.00163 0.02581 0.04247 125 2PY -0.00071 0.00218 0.00060 0.01011 0.01536 126 2PZ 0.00013 0.00700 0.00119 0.02336 0.04583 127 3S 0.00153 0.00449 -0.00120 0.02456 0.03224 128 3PX 0.00096 0.00332 0.00162 0.02909 0.03527 129 3PY 0.00049 0.00174 0.00109 0.01827 0.02214 130 3PZ 0.00041 0.00322 -0.00033 0.00908 0.01869 131 4XX 0.00000 -0.00005 0.00018 0.00087 0.00057 132 4YY 0.00005 -0.00004 -0.00012 0.00016 0.00020 133 4ZZ -0.00008 -0.00022 -0.00024 -0.00272 -0.00311 134 4XY 0.00002 0.00019 -0.00006 0.00073 0.00107 135 4XZ -0.00003 0.00016 -0.00014 -0.00064 -0.00041 136 4YZ 0.00003 0.00020 -0.00005 0.00068 0.00129 137 17 C 1S 0.00003 0.00011 -0.00002 -0.00019 -0.00166 138 2S -0.00029 -0.00049 -0.00056 -0.00114 -0.00020 139 2PX -0.00067 -0.00029 -0.00052 -0.00095 0.00232 140 2PY 0.00138 0.00025 -0.00022 0.00249 0.00193 141 2PZ -0.00049 -0.00004 -0.00076 -0.00088 -0.00233 142 3S -0.00141 -0.00085 0.00095 0.00606 0.01201 143 3PX -0.00122 -0.00041 -0.00097 -0.00432 -0.00620 144 3PY 0.00141 0.00061 0.00042 0.00988 0.00848 145 3PZ -0.00060 -0.00001 0.00055 0.00036 0.00201 146 4XX 0.00001 0.00003 -0.00008 0.00034 0.00020 147 4YY 0.00003 0.00005 -0.00008 0.00016 0.00011 148 4ZZ -0.00003 -0.00007 0.00025 -0.00005 0.00001 149 4XY 0.00000 0.00016 0.00015 0.00091 0.00142 150 4XZ 0.00001 -0.00005 0.00018 0.00014 0.00074 151 4YZ 0.00002 0.00019 0.00011 0.00069 0.00157 152 18 H 1S -0.00026 -0.00039 -0.00002 -0.00207 -0.00371 153 2S -0.00033 -0.00090 -0.00011 -0.00580 -0.00773 154 19 H 1S -0.00025 -0.00241 -0.00090 -0.01086 -0.01936 155 2S -0.00062 -0.00308 -0.00170 -0.02316 -0.03267 156 20 H 1S -0.00016 0.00018 0.00108 0.00209 0.00483 157 2S 0.00018 0.00096 0.00207 0.00613 0.00877 158 21 H 1S 0.00055 0.00060 0.00000 0.00362 0.00568 159 2S 0.00042 -0.00009 0.00018 -0.00035 0.00170 160 22 O 1S 0.00015 0.00003 0.00019 0.00027 0.00035 161 2S -0.00039 -0.00008 -0.00022 -0.00065 0.00016 162 2PX -0.00054 0.00051 -0.00070 0.00015 -0.00825 163 2PY 0.00015 0.00026 -0.00001 0.00219 0.00171 164 2PZ -0.00119 -0.00039 -0.00032 -0.00387 -0.01201 165 3S -0.00035 -0.00008 -0.00158 -0.00194 -0.00529 166 3PX -0.00027 0.00043 -0.00076 0.00028 -0.00719 167 3PY 0.00001 0.00015 -0.00024 0.00135 0.00040 168 3PZ -0.00087 -0.00039 -0.00019 -0.00357 -0.00937 169 4XX -0.00008 -0.00005 0.00002 -0.00039 -0.00038 170 4YY -0.00001 0.00003 0.00005 0.00011 0.00027 171 4ZZ 0.00002 0.00003 0.00011 0.00012 0.00053 172 4XY 0.00002 0.00002 -0.00006 -0.00006 -0.00042 173 4XZ 0.00002 -0.00001 -0.00001 -0.00004 -0.00012 174 4YZ -0.00006 0.00002 0.00000 -0.00003 -0.00016 175 23 O 1S -0.00011 0.00006 -0.00013 -0.00141 -0.00158 176 2S 0.00024 -0.00004 0.00014 0.00169 0.00194 177 2PX 0.00037 0.00008 0.00038 0.00441 0.00994 178 2PY 0.00015 -0.00056 -0.00040 -0.00105 0.00061 179 2PZ 0.00055 0.00109 -0.00079 0.00383 0.01928 180 3S 0.00055 -0.00029 0.00159 0.01307 0.01065 181 3PX 0.00016 -0.00028 0.00069 0.00405 0.00699 182 3PY 0.00000 -0.00062 -0.00052 -0.00499 -0.00349 183 3PZ 0.00038 0.00018 -0.00075 -0.00005 0.00953 184 4XX 0.00000 0.00022 -0.00001 0.00044 0.00123 185 4YY 0.00002 0.00004 -0.00005 -0.00019 -0.00029 186 4ZZ -0.00003 -0.00017 -0.00011 -0.00145 -0.00165 187 4XY -0.00004 0.00000 -0.00003 -0.00018 -0.00034 188 4XZ -0.00005 0.00002 0.00001 -0.00034 0.00014 189 4YZ -0.00003 -0.00010 0.00001 -0.00042 -0.00120 86 87 88 89 90 86 11 H 1S 0.21466 87 2S 0.16527 0.15501 88 12 C 1S 0.00908 0.01100 2.05154 89 2S -0.02193 -0.02277 -0.05380 0.30601 90 2PX 0.01958 0.03713 0.00053 0.00078 0.41276 91 2PY -0.02899 -0.05132 0.00223 -0.00188 0.00173 92 2PZ -0.00456 -0.00343 -0.00316 0.00328 0.00173 93 3S -0.03357 -0.03142 -0.18745 0.28606 -0.00722 94 3PX 0.01021 0.01687 0.00179 -0.00203 0.18595 95 3PY -0.01686 -0.02324 -0.00057 -0.00364 -0.00086 96 3PZ -0.00681 -0.00100 0.00137 0.00354 -0.00241 97 4XX -0.00017 0.00084 -0.01814 0.00083 -0.00301 98 4YY 0.00190 -0.00132 -0.01548 -0.00521 0.00013 99 4ZZ 0.00116 0.00229 -0.01597 -0.00412 0.00293 100 4XY -0.00703 -0.00672 -0.00009 0.00008 -0.01564 101 4XZ 0.00089 0.00174 -0.00031 0.00081 0.01918 102 4YZ 0.00308 0.00263 0.00174 -0.00350 -0.00024 103 13 H 1S 0.01572 0.02908 -0.05379 0.10515 0.21285 104 2S 0.03051 0.04104 -0.00797 0.02498 0.18939 105 14 H 1S -0.02550 -0.02904 -0.05362 0.10275 -0.22736 106 2S -0.02904 -0.03502 -0.00534 0.01864 -0.19538 107 15 C 1S 0.00202 0.00138 -0.00063 0.00116 -0.00365 108 2S -0.00552 -0.00460 0.00102 -0.00333 0.00929 109 2PX -0.00365 -0.00342 0.00114 -0.00360 0.00722 110 2PY -0.00404 -0.00624 0.00043 0.00061 -0.00353 111 2PZ -0.00934 0.00008 0.00373 -0.00581 0.01948 112 3S -0.00886 -0.00788 0.00328 -0.00301 0.01420 113 3PX 0.00377 0.00289 -0.00010 0.00186 -0.00647 114 3PY 0.00180 0.00544 0.00148 -0.00201 0.00329 115 3PZ -0.01049 -0.00197 0.00235 -0.00368 0.01752 116 4XX 0.00042 0.00056 -0.00040 0.00010 -0.00094 117 4YY 0.00007 0.00095 -0.00015 0.00022 -0.00034 118 4ZZ -0.00023 -0.00137 0.00018 -0.00016 0.00053 119 4XY 0.00019 0.00144 -0.00011 0.00062 -0.00003 120 4XZ 0.00042 0.00098 -0.00014 0.00016 -0.00065 121 4YZ 0.00002 0.00304 -0.00022 0.00050 -0.00040 122 16 C 1S 0.00428 0.00442 -0.00254 0.00516 0.00064 123 2S -0.00924 -0.01126 0.00511 -0.00791 -0.00110 124 2PX -0.01012 -0.01083 0.00529 -0.00884 -0.00326 125 2PY -0.00513 -0.00660 -0.00294 0.00333 -0.00437 126 2PZ -0.01595 -0.03032 0.00464 -0.00797 -0.00133 127 3S -0.02614 -0.02700 0.01061 -0.02802 -0.01370 128 3PX -0.00813 -0.00169 0.00088 -0.00071 -0.00977 129 3PY -0.00541 -0.00164 -0.00138 0.00296 -0.01170 130 3PZ -0.01468 -0.01868 0.00266 -0.00991 -0.00499 131 4XX 0.00060 -0.00179 -0.00001 0.00018 0.00051 132 4YY -0.00026 0.00102 -0.00008 0.00016 0.00038 133 4ZZ 0.00002 0.00133 -0.00039 0.00068 -0.00089 134 4XY -0.00039 -0.00136 -0.00011 0.00030 -0.00045 135 4XZ -0.00088 -0.00281 0.00041 -0.00083 -0.00047 136 4YZ -0.00073 -0.00084 -0.00004 0.00050 -0.00030 137 17 C 1S -0.00174 -0.00603 -0.00252 0.00418 -0.00564 138 2S 0.00375 0.01279 0.00448 -0.01311 0.01409 139 2PX 0.00616 0.01316 0.00659 -0.01391 0.01375 140 2PY -0.00397 -0.00026 -0.00022 0.00381 -0.00829 141 2PZ 0.00451 0.01178 0.00917 -0.02287 0.01351 142 3S 0.02355 0.04132 0.00941 -0.00791 0.03810 143 3PX 0.00890 0.00861 0.00457 -0.01120 0.02610 144 3PY -0.00535 -0.00208 -0.00157 0.00727 -0.01738 145 3PZ 0.00660 0.01110 0.00822 -0.00764 0.01312 146 4XX -0.00014 0.00026 0.00029 -0.00099 0.00000 147 4YY -0.00034 -0.00055 0.00036 -0.00105 0.00056 148 4ZZ 0.00075 0.00013 -0.00178 0.00299 -0.00149 149 4XY -0.00023 -0.00052 -0.00018 0.00057 -0.00014 150 4XZ 0.00079 0.00171 -0.00068 0.00157 -0.00056 151 4YZ -0.00046 -0.00083 -0.00021 0.00060 -0.00067 152 18 H 1S 0.00225 0.00273 -0.00120 0.00158 -0.00481 153 2S 0.00548 0.00779 -0.00199 0.00328 -0.01078 154 19 H 1S 0.00340 0.01380 -0.00103 0.00055 -0.00092 155 2S 0.00250 0.01340 -0.00250 0.00183 0.00307 156 20 H 1S 0.00034 -0.00344 -0.00604 0.01227 -0.00312 157 2S -0.00301 -0.01101 -0.00814 0.02021 -0.01075 158 21 H 1S -0.00344 -0.00259 0.00271 -0.00427 0.00924 159 2S 0.00721 -0.00019 0.00032 -0.00008 -0.00785 160 22 O 1S 0.00044 -0.00017 -0.00081 0.00140 -0.00324 161 2S -0.00061 0.00111 0.00236 -0.00289 0.00727 162 2PX -0.00258 -0.01760 0.00479 -0.01640 0.01337 163 2PY -0.00222 0.00904 -0.00076 -0.00279 -0.00522 164 2PZ 0.00350 -0.01747 0.00316 -0.01367 0.02170 165 3S -0.00501 -0.00371 0.00081 -0.00737 0.01566 166 3PX -0.00384 -0.01811 0.00184 -0.01121 0.00755 167 3PY -0.00247 0.00676 -0.00014 -0.00355 0.00121 168 3PZ 0.00294 -0.01229 0.00137 -0.00830 0.01355 169 4XX 0.00055 0.00076 0.00034 -0.00064 0.00069 170 4YY -0.00006 0.00046 0.00021 -0.00014 0.00033 171 4ZZ 0.00003 -0.00025 -0.00008 0.00099 -0.00103 172 4XY -0.00026 -0.00059 0.00015 -0.00074 0.00038 173 4XZ 0.00007 -0.00028 -0.00016 0.00003 -0.00121 174 4YZ 0.00000 -0.00053 0.00019 -0.00071 0.00138 175 23 O 1S 0.00103 -0.00377 0.00050 -0.00106 -0.00045 176 2S -0.00336 0.00535 -0.00045 0.00165 0.00026 177 2PX -0.00260 0.02323 -0.00323 0.00572 0.00132 178 2PY -0.00227 0.03100 0.00002 0.00013 -0.00394 179 2PZ -0.01201 0.05103 -0.00296 0.00625 -0.00735 180 3S 0.00041 0.01757 -0.00525 0.00947 0.00527 181 3PX 0.00192 0.02292 -0.00337 0.00717 0.00248 182 3PY -0.00043 0.02193 0.00097 -0.00042 -0.00453 183 3PZ -0.00759 0.03768 -0.00312 0.00530 -0.00678 184 4XX -0.00095 -0.00056 0.00037 -0.00011 -0.00076 185 4YY -0.00072 -0.00271 0.00025 -0.00027 0.00010 186 4ZZ 0.00028 0.00064 0.00034 -0.00018 -0.00018 187 4XY -0.00002 -0.00052 0.00008 -0.00012 -0.00019 188 4XZ 0.00070 0.00103 0.00001 0.00004 -0.00022 189 4YZ 0.00079 -0.00165 0.00017 -0.00013 -0.00002 91 92 93 94 95 91 2PY 0.38130 92 2PZ -0.00898 0.38501 93 3S 0.00475 -0.03191 0.30554 94 3PX 0.00109 -0.00060 -0.00641 0.08490 95 3PY 0.17520 -0.00427 0.00287 0.00022 0.08708 96 3PZ -0.00507 0.18467 -0.01986 -0.00271 -0.00460 97 4XX -0.01098 0.01520 0.00074 -0.00139 -0.00469 98 4YY 0.01559 -0.00009 -0.00444 0.00009 0.00628 99 4ZZ -0.00820 -0.01088 -0.00219 0.00130 -0.00327 100 4XY -0.00040 -0.00017 0.00055 -0.00708 -0.00008 101 4XZ -0.00008 0.00271 0.00067 0.00841 -0.00039 102 4YZ 0.00149 -0.01115 -0.00290 0.00002 0.00109 103 13 H 1S -0.08997 0.13583 0.08382 0.09415 -0.04358 104 2S -0.07452 0.12248 0.00630 0.08407 -0.03491 105 14 H 1S -0.09234 0.10876 0.09101 -0.10334 -0.04146 106 2S -0.07466 0.09645 0.00721 -0.08625 -0.02894 107 15 C 1S 0.00058 0.00151 0.00170 -0.00192 -0.00077 108 2S -0.00137 -0.00371 0.00157 0.00337 0.00099 109 2PX -0.00247 -0.00523 0.00308 0.00262 -0.00072 110 2PY 0.00084 0.00545 -0.01255 0.00063 -0.00262 111 2PZ 0.00420 -0.00575 -0.02454 0.00958 0.00623 112 3S -0.00399 -0.00877 0.00278 0.00660 -0.00136 113 3PX 0.00252 -0.00191 0.00637 -0.00291 0.00144 114 3PY 0.00147 0.00475 -0.00632 0.00017 -0.00115 115 3PZ 0.00411 -0.00655 -0.00634 0.00768 0.00492 116 4XX 0.00068 0.00045 0.00189 -0.00058 0.00054 117 4YY 0.00006 -0.00026 -0.00039 -0.00013 0.00026 118 4ZZ -0.00030 -0.00039 -0.00168 0.00036 -0.00062 119 4XY -0.00012 -0.00032 -0.00030 0.00023 -0.00115 120 4XZ 0.00008 -0.00009 -0.00070 -0.00018 0.00028 121 4YZ -0.00012 -0.00008 0.00091 -0.00073 -0.00106 122 16 C 1S 0.00226 -0.00841 0.01212 0.00064 -0.00022 123 2S -0.00498 0.01279 -0.02538 0.00236 -0.00149 124 2PX -0.01221 0.01226 -0.03596 -0.00085 -0.00804 125 2PY -0.00712 -0.01374 0.02519 0.00024 -0.00448 126 2PZ -0.00988 0.01074 -0.02211 0.00396 -0.01030 127 3S -0.00772 0.07535 -0.06839 -0.00219 -0.00424 128 3PX -0.01480 0.00179 -0.00767 -0.00457 -0.00924 129 3PY -0.00238 -0.01712 0.01690 -0.00526 0.00242 130 3PZ 0.00088 0.02154 -0.01555 -0.00104 -0.00143 131 4XX -0.00120 -0.00062 0.00086 0.00049 -0.00086 132 4YY 0.00175 0.00114 0.00021 -0.00004 0.00179 133 4ZZ -0.00040 -0.00082 0.00135 -0.00056 -0.00069 134 4XY 0.00058 -0.00040 0.00073 -0.00003 0.00055 135 4XZ -0.00101 0.00100 -0.00303 -0.00007 -0.00053 136 4YZ -0.00080 -0.00097 0.00134 0.00017 -0.00055 137 17 C 1S -0.00049 -0.00707 0.00448 -0.00604 -0.00022 138 2S 0.00285 0.02463 -0.01032 0.00660 0.00457 139 2PX 0.00060 0.03288 -0.02583 0.00752 0.00470 140 2PY 0.00485 -0.00020 -0.01596 -0.00785 0.00630 141 2PZ 0.00694 0.03366 -0.04223 -0.00418 0.01278 142 3S -0.00496 0.00343 0.00632 0.01686 0.00970 143 3PX -0.00610 0.03777 -0.00982 0.01165 0.00145 144 3PY 0.00227 -0.02398 0.01165 -0.01117 0.00520 145 3PZ 0.00356 0.00079 -0.01092 0.00196 0.00668 146 4XX 0.00016 0.00319 -0.00147 -0.00071 -0.00059 147 4YY 0.00135 0.00310 -0.00392 0.00051 0.00060 148 4ZZ -0.00182 -0.00939 0.00587 -0.00011 -0.00040 149 4XY -0.00097 -0.00220 -0.00044 0.00018 -0.00049 150 4XZ -0.00151 -0.00523 0.00038 -0.00013 -0.00120 151 4YZ 0.00011 -0.00060 0.00161 0.00006 -0.00046 152 18 H 1S 0.00151 0.00278 0.00667 -0.00259 0.00143 153 2S 0.00552 0.00282 0.01125 -0.00550 0.00422 154 19 H 1S 0.00127 -0.00031 0.00605 -0.00232 0.00204 155 2S 0.00294 -0.00208 0.01343 -0.00220 -0.00021 156 20 H 1S -0.00863 -0.03154 0.03359 0.00593 -0.00716 157 2S -0.01126 -0.06317 0.04504 0.00119 -0.00784 158 21 H 1S -0.00113 -0.00208 -0.01646 0.00455 0.00082 159 2S -0.00092 0.00569 -0.01820 -0.00275 -0.00195 160 22 O 1S -0.00141 -0.00342 0.00971 -0.00213 -0.00154 161 2S 0.00427 0.00369 -0.01962 0.00505 0.00342 162 2PX 0.00542 0.01499 0.00135 0.00325 0.01696 163 2PY -0.00520 0.00420 0.03636 -0.01463 -0.00680 164 2PZ 0.00598 -0.00501 0.00327 0.01380 0.03240 165 3S 0.00270 0.03214 -0.03687 0.00947 0.00214 166 3PX 0.00185 0.01573 0.00372 0.00201 0.01119 167 3PY -0.00367 0.00977 0.02137 -0.00794 -0.00534 168 3PZ 0.00504 -0.00633 0.00365 0.00936 0.02288 169 4XX 0.00068 0.00005 -0.00052 0.00032 0.00076 170 4YY 0.00041 -0.00077 0.00197 -0.00048 -0.00020 171 4ZZ -0.00009 -0.00314 0.00101 -0.00013 -0.00011 172 4XY 0.00052 0.00116 0.00013 -0.00021 0.00086 173 4XZ -0.00018 0.00013 0.00013 -0.00067 0.00041 174 4YZ 0.00037 -0.00027 -0.00009 0.00076 0.00133 175 23 O 1S 0.00007 0.00155 -0.00237 0.00065 -0.00037 176 2S 0.00151 -0.00181 0.00621 -0.00232 0.00187 177 2PX -0.00213 -0.00836 0.02780 0.00097 -0.00897 178 2PY 0.00488 0.00491 -0.00445 -0.01059 0.00445 179 2PZ 0.00101 0.00100 0.00667 -0.00942 -0.00997 180 3S -0.00707 -0.02017 0.01570 -0.00197 -0.00168 181 3PX -0.00426 -0.01229 0.02332 0.00046 -0.00916 182 3PY 0.00433 0.00614 -0.00467 -0.00837 0.00267 183 3PZ 0.00244 0.00043 0.00769 -0.00725 -0.00574 184 4XX 0.00031 0.00054 -0.00028 -0.00015 0.00008 185 4YY 0.00063 0.00053 0.00030 0.00043 0.00036 186 4ZZ 0.00072 0.00035 -0.00069 -0.00014 0.00037 187 4XY -0.00016 0.00024 -0.00041 -0.00019 0.00025 188 4XZ -0.00024 -0.00001 0.00000 -0.00011 -0.00040 189 4YZ -0.00010 0.00015 -0.00011 0.00018 0.00027 96 97 98 99 100 96 3PZ 0.09966 97 4XX 0.00708 0.00112 98 4YY -0.00038 -0.00039 0.00123 99 4ZZ -0.00452 -0.00008 -0.00030 0.00093 100 4XY -0.00001 0.00012 -0.00003 -0.00010 0.00093 101 4XZ 0.00132 -0.00008 0.00002 0.00008 -0.00071 102 4YZ -0.00560 -0.00052 0.00023 0.00035 0.00001 103 13 H 1S 0.06521 0.00670 -0.00521 -0.00128 -0.00846 104 2S 0.05817 0.00550 -0.00370 -0.00039 -0.00804 105 14 H 1S 0.05389 0.00914 -0.00542 -0.00381 0.00923 106 2S 0.04085 0.00779 -0.00374 -0.00295 0.00850 107 15 C 1S 0.00096 -0.00017 0.00003 -0.00012 0.00015 108 2S -0.00470 -0.00004 -0.00040 0.00034 -0.00010 109 2PX -0.00589 0.00015 -0.00045 0.00035 -0.00023 110 2PY 0.00777 0.00030 -0.00016 -0.00019 0.00027 111 2PZ 0.00036 0.00041 0.00018 -0.00026 -0.00081 112 3S -0.00684 -0.00024 -0.00048 0.00055 -0.00010 113 3PX -0.00426 0.00006 -0.00009 -0.00014 0.00005 114 3PY 0.00867 0.00010 0.00003 -0.00012 -0.00025 115 3PZ -0.00731 -0.00006 0.00012 -0.00028 -0.00037 116 4XX -0.00109 0.00002 -0.00002 -0.00007 0.00004 117 4YY -0.00071 -0.00002 0.00003 -0.00002 0.00003 118 4ZZ 0.00194 0.00000 0.00002 0.00007 -0.00007 119 4XY 0.00124 -0.00006 -0.00003 0.00006 0.00001 120 4XZ -0.00028 0.00002 0.00000 -0.00001 0.00002 121 4YZ 0.00235 -0.00004 -0.00003 0.00004 0.00002 122 16 C 1S -0.00436 -0.00040 -0.00006 0.00030 -0.00003 123 2S 0.00708 0.00088 0.00013 -0.00025 0.00029 124 2PX 0.01062 0.00102 -0.00019 0.00009 0.00067 125 2PY -0.01296 -0.00032 -0.00199 0.00154 0.00138 126 2PZ 0.00345 0.00080 -0.00049 0.00025 0.00049 127 3S 0.03902 0.00332 0.00113 -0.00232 0.00141 128 3PX 0.00106 0.00055 -0.00048 0.00021 0.00122 129 3PY -0.00939 -0.00029 -0.00169 0.00147 0.00141 130 3PZ 0.00964 0.00093 -0.00013 -0.00034 0.00060 131 4XX -0.00143 -0.00002 -0.00003 0.00008 -0.00001 132 4YY 0.00120 0.00003 0.00001 -0.00002 -0.00003 133 4ZZ -0.00027 -0.00003 -0.00002 -0.00005 0.00003 134 4XY -0.00061 0.00001 0.00006 -0.00010 0.00000 135 4XZ 0.00098 0.00007 0.00006 -0.00004 -0.00001 136 4YZ -0.00117 0.00000 0.00004 -0.00008 0.00002 137 17 C 1S -0.00566 -0.00053 0.00025 -0.00113 0.00004 138 2S 0.01454 0.00085 -0.00103 0.00133 -0.00040 139 2PX 0.02604 0.00027 -0.00194 0.00396 0.00010 140 2PY 0.01041 0.00025 0.00151 -0.00164 -0.00071 141 2PZ 0.04168 0.00051 -0.00195 0.00335 -0.00013 142 3S -0.00181 0.00051 -0.00251 0.00234 -0.00153 143 3PX 0.01279 0.00131 -0.00087 0.00060 -0.00096 144 3PY -0.00758 -0.00066 0.00023 0.00002 0.00049 145 3PZ 0.00529 -0.00027 -0.00102 0.00158 -0.00041 146 4XX 0.00499 0.00007 -0.00012 0.00018 0.00000 147 4YY 0.00147 0.00006 0.00030 -0.00025 -0.00005 148 4ZZ -0.00792 -0.00023 -0.00008 0.00008 0.00008 149 4XY -0.00130 0.00003 -0.00010 -0.00004 0.00002 150 4XZ -0.00015 -0.00024 -0.00015 0.00045 0.00003 151 4YZ -0.00087 0.00001 -0.00004 -0.00005 0.00003 152 18 H 1S -0.00268 -0.00005 0.00002 -0.00028 0.00026 153 2S -0.00708 0.00002 0.00015 -0.00072 0.00033 154 19 H 1S 0.00205 -0.00011 -0.00025 0.00013 0.00016 155 2S 0.00176 -0.00042 -0.00023 0.00016 -0.00018 156 20 H 1S -0.03760 -0.00052 -0.00001 -0.00062 0.00025 157 2S -0.05671 -0.00156 -0.00003 -0.00030 0.00062 158 21 H 1S 0.00558 0.00036 -0.00008 0.00017 -0.00055 159 2S 0.01799 0.00049 0.00014 0.00024 -0.00042 160 22 O 1S -0.00242 -0.00020 -0.00008 0.00034 0.00011 161 2S 0.00452 0.00030 0.00015 -0.00067 -0.00024 162 2PX -0.02304 0.00164 -0.00041 -0.00167 -0.00037 163 2PY 0.01199 0.00000 -0.00056 0.00028 0.00015 164 2PZ -0.06827 0.00069 0.00017 -0.00101 -0.00055 165 3S 0.01992 0.00134 0.00073 -0.00167 -0.00055 166 3PX -0.01717 0.00136 -0.00012 -0.00143 -0.00016 167 3PY 0.01244 0.00021 -0.00035 0.00008 0.00000 168 3PZ -0.05037 0.00044 0.00028 -0.00102 -0.00038 169 4XX -0.00045 -0.00001 -0.00006 0.00008 0.00000 170 4YY 0.00040 -0.00008 0.00000 0.00005 -0.00002 171 4ZZ -0.00202 -0.00009 0.00000 0.00002 0.00003 172 4XY -0.00019 0.00009 0.00001 -0.00010 -0.00004 173 4XZ -0.00048 0.00002 -0.00004 0.00003 0.00005 174 4YZ -0.00262 0.00003 -0.00003 -0.00001 -0.00003 175 23 O 1S 0.00203 0.00012 -0.00006 -0.00009 -0.00015 176 2S -0.00469 -0.00040 -0.00001 0.00011 0.00039 177 2PX -0.00512 -0.00037 -0.00118 0.00060 0.00054 178 2PY 0.01502 0.00005 0.00062 -0.00073 0.00015 179 2PZ 0.01360 0.00004 -0.00083 -0.00058 0.00119 180 3S -0.01648 -0.00096 0.00016 0.00036 0.00035 181 3PX -0.00468 -0.00054 -0.00087 0.00060 0.00027 182 3PY 0.01312 0.00008 0.00053 -0.00064 0.00001 183 3PZ 0.00908 -0.00005 -0.00053 -0.00045 0.00087 184 4XX 0.00016 0.00002 -0.00005 0.00000 0.00008 185 4YY -0.00033 0.00001 -0.00002 0.00002 0.00001 186 4ZZ 0.00081 0.00000 0.00000 0.00000 -0.00002 187 4XY 0.00015 0.00001 0.00000 0.00001 0.00002 188 4XZ 0.00011 0.00001 -0.00001 -0.00001 -0.00002 189 4YZ -0.00020 -0.00001 0.00006 -0.00001 -0.00006 101 102 103 104 105 101 4XZ 0.00129 102 4YZ -0.00011 0.00085 103 13 H 1S 0.01175 -0.00603 0.21534 104 2S 0.01094 -0.00493 0.17001 0.15203 105 14 H 1S -0.01025 -0.00491 -0.02493 -0.04766 0.21466 106 2S -0.01026 -0.00367 -0.04824 -0.04974 0.16527 107 15 C 1S -0.00038 0.00004 -0.00148 -0.00190 0.00202 108 2S 0.00079 -0.00002 0.00355 0.00529 -0.00552 109 2PX 0.00074 0.00001 0.00277 0.00568 -0.00365 110 2PY -0.00068 -0.00035 -0.00100 -0.00266 0.00404 111 2PZ 0.00079 0.00024 0.00485 0.00689 -0.00934 112 3S 0.00115 -0.00009 0.00528 0.00624 -0.00886 113 3PX -0.00020 -0.00001 -0.00304 -0.00198 0.00377 114 3PY 0.00000 -0.00026 0.00225 0.00179 -0.00180 115 3PZ 0.00054 0.00023 0.00347 0.00336 -0.01049 116 4XX -0.00005 0.00001 -0.00050 -0.00070 0.00042 117 4YY -0.00002 0.00001 -0.00025 0.00001 0.00007 118 4ZZ 0.00004 -0.00003 0.00028 0.00027 -0.00023 119 4XY 0.00001 0.00001 0.00012 -0.00041 -0.00019 120 4XZ -0.00004 0.00000 -0.00030 -0.00012 0.00042 121 4YZ 0.00004 0.00000 0.00004 -0.00052 -0.00002 122 16 C 1S 0.00011 0.00002 -0.00019 -0.00166 -0.00174 123 2S -0.00049 0.00056 -0.00114 -0.00020 0.00375 124 2PX -0.00029 0.00052 -0.00095 0.00232 0.00616 125 2PY -0.00025 -0.00022 -0.00249 -0.00193 0.00397 126 2PZ -0.00004 0.00076 -0.00088 -0.00233 0.00451 127 3S -0.00085 -0.00095 0.00606 0.01201 0.02355 128 3PX -0.00041 0.00097 -0.00432 -0.00620 0.00890 129 3PY -0.00061 0.00042 -0.00988 -0.00848 0.00535 130 3PZ -0.00001 -0.00055 0.00036 0.00201 0.00660 131 4XX 0.00003 0.00008 0.00034 0.00020 -0.00014 132 4YY 0.00005 0.00008 0.00016 0.00011 -0.00034 133 4ZZ -0.00007 -0.00025 -0.00005 0.00001 0.00075 134 4XY -0.00016 0.00015 -0.00091 -0.00142 0.00023 135 4XZ -0.00005 -0.00018 0.00014 0.00074 0.00079 136 4YZ -0.00019 0.00011 -0.00069 -0.00157 0.00046 137 17 C 1S -0.00155 0.00003 -0.00664 -0.00816 0.00428 138 2S 0.00369 -0.00064 0.01694 0.02483 -0.00924 139 2PX 0.00561 -0.00163 0.02581 0.04247 -0.01012 140 2PY -0.00218 0.00060 -0.01011 -0.01536 0.00513 141 2PZ 0.00700 -0.00119 0.02336 0.04583 -0.01595 142 3S 0.00449 0.00120 0.02456 0.03224 -0.02614 143 3PX 0.00332 -0.00162 0.02909 0.03527 -0.00813 144 3PY -0.00174 0.00109 -0.01827 -0.02214 0.00541 145 3PZ 0.00322 0.00033 0.00908 0.01869 -0.01468 146 4XX -0.00005 -0.00018 0.00087 0.00057 0.00060 147 4YY -0.00004 0.00012 0.00016 0.00020 -0.00026 148 4ZZ -0.00022 0.00024 -0.00272 -0.00311 0.00002 149 4XY -0.00019 -0.00006 -0.00073 -0.00107 0.00039 150 4XZ 0.00016 0.00014 -0.00064 -0.00041 -0.00088 151 4YZ -0.00020 -0.00005 -0.00068 -0.00129 0.00073 152 18 H 1S -0.00039 0.00002 -0.00207 -0.00371 0.00225 153 2S -0.00090 0.00011 -0.00580 -0.00773 0.00548 154 19 H 1S 0.00018 -0.00108 0.00209 0.00483 0.00034 155 2S 0.00096 -0.00207 0.00613 0.00877 -0.00301 156 20 H 1S -0.00241 0.00090 -0.01086 -0.01936 0.00340 157 2S -0.00308 0.00170 -0.02316 -0.03267 0.00250 158 21 H 1S 0.00060 0.00000 0.00362 0.00568 -0.00344 159 2S -0.00009 -0.00018 -0.00035 0.00170 0.00721 160 22 O 1S 0.00006 0.00013 -0.00141 -0.00158 0.00103 161 2S -0.00004 -0.00014 0.00169 0.00194 -0.00336 162 2PX 0.00008 -0.00038 0.00441 0.00994 -0.00260 163 2PY 0.00056 -0.00040 0.00105 -0.00061 0.00227 164 2PZ 0.00109 0.00079 0.00383 0.01928 -0.01201 165 3S -0.00029 -0.00159 0.01307 0.01065 0.00041 166 3PX -0.00028 -0.00069 0.00405 0.00699 0.00192 167 3PY 0.00062 -0.00052 0.00499 0.00349 0.00043 168 3PZ 0.00018 0.00075 -0.00005 0.00953 -0.00759 169 4XX 0.00022 0.00001 0.00044 0.00123 -0.00095 170 4YY 0.00004 0.00005 -0.00019 -0.00029 -0.00072 171 4ZZ -0.00017 0.00011 -0.00145 -0.00165 0.00028 172 4XY 0.00000 -0.00003 0.00018 0.00034 0.00002 173 4XZ 0.00002 -0.00001 -0.00034 0.00014 0.00070 174 4YZ 0.00010 0.00001 0.00042 0.00120 -0.00079 175 23 O 1S 0.00003 -0.00019 0.00027 0.00035 0.00044 176 2S -0.00008 0.00022 -0.00065 0.00016 -0.00061 177 2PX 0.00051 0.00070 0.00015 -0.00825 -0.00258 178 2PY -0.00026 -0.00001 -0.00219 -0.00171 0.00222 179 2PZ -0.00039 0.00032 -0.00387 -0.01201 0.00350 180 3S -0.00008 0.00158 -0.00194 -0.00529 -0.00501 181 3PX 0.00043 0.00076 0.00028 -0.00719 -0.00384 182 3PY -0.00015 -0.00024 -0.00135 -0.00040 0.00247 183 3PZ -0.00039 0.00019 -0.00357 -0.00937 0.00294 184 4XX -0.00005 -0.00002 -0.00039 -0.00038 0.00055 185 4YY 0.00003 -0.00005 0.00011 0.00027 -0.00006 186 4ZZ 0.00003 -0.00011 0.00012 0.00053 0.00003 187 4XY -0.00002 -0.00006 0.00006 0.00042 0.00026 188 4XZ -0.00001 0.00001 -0.00004 -0.00012 0.00007 189 4YZ -0.00002 0.00000 0.00003 0.00016 0.00000 106 107 108 109 110 106 2S 0.15501 107 15 C 1S 0.00138 2.04971 108 2S -0.00460 -0.06450 0.34149 109 2PX -0.00342 0.01452 -0.02656 0.42249 110 2PY 0.00624 0.00000 0.00000 0.00000 0.29843 111 2PZ 0.00008 -0.01341 0.01985 0.04010 0.00000 112 3S -0.00788 -0.14867 0.25560 -0.04053 0.00000 113 3PX 0.00289 0.00767 -0.01791 0.15681 0.00000 114 3PY -0.00544 0.00000 0.00000 0.00000 0.07137 115 3PZ -0.00197 -0.01395 0.02515 0.00694 0.00000 116 4XX 0.00056 -0.01769 0.00025 -0.02254 0.00000 117 4YY 0.00095 -0.01315 -0.01012 0.01681 0.00000 118 4ZZ -0.00137 -0.01728 -0.00125 0.00689 0.00000 119 4XY -0.00144 0.00000 0.00000 0.00000 0.02216 120 4XZ 0.00098 -0.00058 0.00096 -0.01427 0.00000 121 4YZ -0.00304 0.00000 0.00000 0.00000 -0.01930 122 16 C 1S -0.00603 -0.00308 0.00555 0.01138 0.00176 123 2S 0.01279 0.00579 -0.01478 -0.02844 -0.00516 124 2PX 0.01316 -0.00779 0.01914 0.03166 0.04271 125 2PY 0.00026 -0.01124 0.03451 0.02058 -0.02458 126 2PZ 0.01178 0.00495 -0.01146 -0.02107 -0.03247 127 3S 0.04132 0.00768 -0.01100 -0.04655 0.01773 128 3PX 0.00861 -0.00446 0.00642 0.01640 0.03931 129 3PY 0.00208 -0.00850 0.02018 0.00780 -0.02952 130 3PZ 0.01110 0.00220 -0.00014 -0.01245 -0.01589 131 4XX 0.00026 0.00015 0.00013 0.00350 -0.00217 132 4YY -0.00055 0.00103 -0.00289 -0.00370 -0.00182 133 4ZZ 0.00013 -0.00126 0.00282 0.00312 0.00488 134 4XY 0.00052 -0.00199 0.00468 0.00544 0.00848 135 4XZ 0.00171 -0.00025 0.00015 -0.00202 0.00017 136 4YZ 0.00083 0.00092 -0.00220 -0.00298 -0.00440 137 17 C 1S 0.00442 -0.00308 0.00555 0.01138 -0.00176 138 2S -0.01126 0.00579 -0.01478 -0.02844 0.00516 139 2PX -0.01083 -0.00779 0.01914 0.03166 -0.04271 140 2PY 0.00660 0.01124 -0.03451 -0.02058 -0.02458 141 2PZ -0.03032 0.00495 -0.01146 -0.02107 0.03247 142 3S -0.02700 0.00768 -0.01100 -0.04655 -0.01773 143 3PX -0.00169 -0.00446 0.00642 0.01640 -0.03931 144 3PY 0.00164 0.00850 -0.02018 -0.00780 -0.02952 145 3PZ -0.01868 0.00220 -0.00014 -0.01245 0.01589 146 4XX -0.00179 0.00015 0.00013 0.00350 0.00217 147 4YY 0.00102 0.00103 -0.00289 -0.00370 0.00182 148 4ZZ 0.00133 -0.00126 0.00282 0.00312 -0.00488 149 4XY 0.00136 0.00199 -0.00468 -0.00544 0.00848 150 4XZ -0.00281 -0.00025 0.00015 -0.00202 -0.00017 151 4YZ 0.00084 -0.00092 0.00220 0.00298 -0.00440 152 18 H 1S 0.00273 -0.05954 0.12476 -0.26653 0.00000 153 2S 0.00779 -0.01408 0.03989 -0.21440 0.00000 154 19 H 1S -0.00344 -0.00579 0.01550 0.01447 0.02634 155 2S -0.01101 -0.00715 0.01916 0.02193 0.02990 156 20 H 1S 0.01380 -0.00579 0.01550 0.01447 -0.02634 157 2S 0.01340 -0.00715 0.01916 0.02193 -0.02990 158 21 H 1S -0.00259 -0.05886 0.11958 0.05206 0.00000 159 2S -0.00019 -0.00970 0.02954 0.06717 0.00000 160 22 O 1S -0.00377 0.00397 -0.00223 -0.01683 0.02927 161 2S 0.00535 -0.00796 0.00434 0.04147 -0.06931 162 2PX 0.02323 0.02476 -0.04937 -0.05168 0.12586 163 2PY -0.03100 -0.06122 0.13505 0.14885 -0.22025 164 2PZ 0.05103 -0.02474 0.05052 0.05332 -0.13581 165 3S 0.01757 0.02192 -0.05771 0.02490 -0.03653 166 3PX 0.02292 0.00612 -0.01383 -0.03281 0.04784 167 3PY -0.02193 -0.03576 0.07829 0.08427 -0.13285 168 3PZ 0.03768 -0.00806 0.01750 0.01593 -0.06848 169 4XX -0.00056 0.00010 -0.00081 -0.01036 0.00286 170 4YY -0.00271 -0.00706 0.01317 0.01109 -0.00937 171 4ZZ 0.00064 0.00004 0.00006 0.00089 0.00024 172 4XY 0.00052 0.00292 -0.00544 0.00403 0.00154 173 4XZ 0.00103 0.00128 -0.00175 0.00244 0.00103 174 4YZ 0.00165 -0.00380 0.00696 0.00546 -0.00605 175 23 O 1S -0.00017 0.00397 -0.00223 -0.01683 -0.02927 176 2S 0.00111 -0.00796 0.00434 0.04147 0.06931 177 2PX -0.01760 0.02476 -0.04937 -0.05168 -0.12586 178 2PY -0.00904 0.06122 -0.13505 -0.14885 -0.22025 179 2PZ -0.01747 -0.02474 0.05052 0.05332 0.13581 180 3S -0.00371 0.02192 -0.05771 0.02490 0.03653 181 3PX -0.01811 0.00612 -0.01383 -0.03281 -0.04784 182 3PY -0.00676 0.03576 -0.07829 -0.08427 -0.13285 183 3PZ -0.01229 -0.00806 0.01750 0.01593 0.06848 184 4XX 0.00076 0.00010 -0.00081 -0.01036 -0.00286 185 4YY 0.00046 -0.00706 0.01317 0.01109 0.00937 186 4ZZ -0.00025 0.00004 0.00006 0.00089 -0.00024 187 4XY 0.00059 -0.00292 0.00544 -0.00403 0.00154 188 4XZ -0.00028 0.00128 -0.00175 0.00244 -0.00103 189 4YZ 0.00053 0.00380 -0.00696 -0.00546 -0.00605 111 112 113 114 115 111 2PZ 0.42352 112 3S 0.05641 0.22657 113 3PX 0.01730 -0.01252 0.06343 114 3PY 0.00000 0.00000 0.00000 0.02918 115 3PZ 0.13637 0.02738 0.00435 0.00000 0.05832 116 4XX -0.01146 0.00190 -0.00711 0.00000 -0.00039 117 4YY -0.01523 -0.01228 0.00573 0.00000 -0.00375 118 4ZZ 0.02542 0.00273 0.00141 0.00000 0.00350 119 4XY 0.00000 0.00000 0.00000 0.00413 0.00000 120 4XZ 0.00805 0.00341 -0.00450 0.00000 0.00331 121 4YZ 0.00000 0.00000 0.00000 -0.00171 0.00000 122 16 C 1S -0.00674 0.00985 0.00953 0.00159 -0.00497 123 2S 0.01580 -0.01173 -0.01603 -0.00392 0.00885 124 2PX -0.02351 0.02931 0.01375 0.03521 -0.02018 125 2PY -0.02115 0.05252 0.01915 0.00001 -0.01797 126 2PZ 0.00366 -0.02241 -0.01509 -0.03100 -0.00174 127 3S 0.02695 -0.00156 -0.02005 0.00522 0.01289 128 3PX -0.02182 0.00453 0.00781 0.01617 -0.00179 129 3PY -0.00637 0.02742 0.00700 -0.00024 -0.00825 130 3PZ -0.00540 -0.00203 -0.00533 -0.00870 0.00003 131 4XX -0.00148 -0.00221 0.00008 -0.00420 -0.00242 132 4YY 0.00285 -0.00283 -0.00181 0.00077 0.00131 133 4ZZ -0.00239 0.00378 0.00263 0.00319 0.00090 134 4XY -0.00537 0.00422 0.00238 0.00289 -0.00185 135 4XZ 0.00170 0.00203 -0.00103 0.00131 -0.00210 136 4YZ 0.00158 -0.00217 -0.00113 -0.00214 0.00105 137 17 C 1S -0.00674 0.00985 0.00953 -0.00159 -0.00497 138 2S 0.01580 -0.01173 -0.01603 0.00392 0.00885 139 2PX -0.02351 0.02931 0.01375 -0.03521 -0.02018 140 2PY 0.02115 -0.05252 -0.01915 0.00001 0.01797 141 2PZ 0.00366 -0.02241 -0.01509 0.03100 -0.00174 142 3S 0.02695 -0.00156 -0.02005 -0.00522 0.01289 143 3PX -0.02182 0.00453 0.00781 -0.01617 -0.00179 144 3PY 0.00637 -0.02742 -0.00700 -0.00024 0.00825 145 3PZ -0.00540 -0.00203 -0.00533 0.00870 0.00003 146 4XX -0.00148 -0.00221 0.00008 0.00420 -0.00242 147 4YY 0.00285 -0.00283 -0.00181 -0.00077 0.00131 148 4ZZ -0.00239 0.00378 0.00263 -0.00319 0.00090 149 4XY 0.00537 -0.00422 -0.00238 0.00289 0.00185 150 4XZ 0.00170 0.00203 -0.00103 -0.00131 -0.00210 151 4YZ -0.00158 0.00217 0.00113 -0.00214 -0.00105 152 18 H 1S -0.08220 0.10273 -0.09787 0.00000 -0.00728 153 2S -0.08828 0.03296 -0.07332 0.00000 -0.00387 154 19 H 1S -0.01194 0.02596 0.01227 0.02370 0.00102 155 2S -0.02581 0.02595 0.01710 0.02548 0.00148 156 20 H 1S -0.01194 0.02596 0.01227 -0.02370 0.00102 157 2S -0.02581 0.02595 0.01710 -0.02548 0.00148 158 21 H 1S 0.27021 0.11441 0.01394 0.00000 0.07960 159 2S 0.23480 0.03769 0.01487 0.00000 0.04600 160 22 O 1S 0.01440 0.02845 0.00403 0.00281 -0.00200 161 2S -0.03426 -0.07199 -0.00868 -0.00238 0.00447 162 2PX 0.05259 -0.02775 -0.00623 0.04854 0.04811 163 2PY -0.13647 0.09671 0.05416 -0.01078 -0.04742 164 2PZ -0.04612 0.03536 0.03972 -0.07166 0.04321 165 3S -0.02563 -0.13646 -0.01805 0.00578 0.01388 166 3PX 0.01391 -0.00389 -0.00247 0.01934 0.02756 167 3PY -0.08195 0.05698 0.03100 -0.00149 -0.02838 168 3PZ -0.04153 0.01002 0.02005 -0.04208 0.02798 169 4XX 0.00020 0.00039 -0.00348 0.00090 0.00083 170 4YY -0.01012 0.00981 0.00390 -0.00041 -0.00373 171 4ZZ 0.00802 0.00231 0.00081 -0.00110 0.00171 172 4XY 0.00329 -0.00419 0.00190 0.00180 0.00215 173 4XZ -0.00251 -0.00071 0.00161 -0.00024 -0.00052 174 4YZ 0.00245 0.00532 0.00270 -0.00271 0.00321 175 23 O 1S 0.01440 0.02845 0.00403 -0.00281 -0.00200 176 2S -0.03426 -0.07199 -0.00868 0.00238 0.00447 177 2PX 0.05259 -0.02775 -0.00623 -0.04854 0.04811 178 2PY 0.13647 -0.09671 -0.05416 -0.01078 0.04742 179 2PZ -0.04612 0.03536 0.03972 0.07166 0.04321 180 3S -0.02563 -0.13646 -0.01805 -0.00578 0.01388 181 3PX 0.01391 -0.00389 -0.00247 -0.01934 0.02756 182 3PY 0.08195 -0.05698 -0.03100 -0.00149 0.02838 183 3PZ -0.04153 0.01002 0.02005 0.04208 0.02798 184 4XX 0.00020 0.00039 -0.00348 -0.00090 0.00083 185 4YY -0.01012 0.00981 0.00390 0.00041 -0.00373 186 4ZZ 0.00802 0.00231 0.00081 0.00110 0.00171 187 4XY -0.00329 0.00419 -0.00190 0.00180 -0.00215 188 4XZ -0.00251 -0.00071 0.00161 0.00024 -0.00052 189 4YZ -0.00245 -0.00532 -0.00270 -0.00271 -0.00321 116 117 118 119 120 116 4XX 0.00328 117 4YY -0.00122 0.00365 118 4ZZ -0.00162 -0.00163 0.00373 119 4XY 0.00000 0.00000 0.00000 0.00265 120 4XZ 0.00045 -0.00044 -0.00020 0.00000 0.00101 121 4YZ 0.00000 0.00000 0.00000 -0.00092 0.00000 122 16 C 1S -0.00197 0.00179 -0.00059 -0.00084 -0.00016 123 2S 0.00430 -0.00405 0.00117 0.00159 0.00000 124 2PX -0.00992 0.01064 -0.00321 -0.00406 0.00330 125 2PY 0.00070 -0.00488 0.00150 -0.00165 0.00041 126 2PZ 0.00605 -0.00511 0.00139 0.00177 -0.00146 127 3S 0.00423 -0.00352 -0.00022 0.00173 0.00224 128 3PX -0.00115 0.00586 -0.00534 0.00294 0.00110 129 3PY -0.00006 -0.00242 0.00123 -0.00303 0.00026 130 3PZ 0.00422 -0.00247 -0.00124 -0.00038 -0.00018 131 4XX -0.00029 -0.00054 0.00103 0.00005 -0.00063 132 4YY -0.00009 0.00027 -0.00007 -0.00042 0.00023 133 4ZZ 0.00017 0.00053 -0.00096 0.00044 0.00025 134 4XY 0.00001 -0.00003 -0.00019 0.00022 -0.00033 135 4XZ -0.00091 0.00003 0.00076 -0.00083 0.00024 136 4YZ 0.00016 0.00009 -0.00016 -0.00004 0.00017 137 17 C 1S -0.00197 0.00179 -0.00059 0.00084 -0.00016 138 2S 0.00430 -0.00405 0.00117 -0.00159 0.00000 139 2PX -0.00992 0.01064 -0.00321 0.00406 0.00330 140 2PY -0.00070 0.00488 -0.00150 -0.00165 -0.00041 141 2PZ 0.00605 -0.00511 0.00139 -0.00177 -0.00146 142 3S 0.00423 -0.00352 -0.00022 -0.00173 0.00224 143 3PX -0.00115 0.00586 -0.00534 -0.00294 0.00110 144 3PY 0.00006 0.00242 -0.00123 -0.00303 -0.00026 145 3PZ 0.00422 -0.00247 -0.00124 0.00038 -0.00018 146 4XX -0.00029 -0.00054 0.00103 -0.00005 -0.00063 147 4YY -0.00009 0.00027 -0.00007 0.00042 0.00023 148 4ZZ 0.00017 0.00053 -0.00096 -0.00044 0.00025 149 4XY -0.00001 0.00003 0.00019 0.00022 0.00033 150 4XZ -0.00091 0.00003 0.00076 0.00083 0.00024 151 4YZ -0.00016 -0.00009 0.00016 -0.00004 -0.00017 152 18 H 1S 0.01981 -0.01193 -0.01129 0.00000 0.00774 153 2S 0.02034 -0.00681 -0.01479 0.00000 0.00642 154 19 H 1S -0.00039 0.00121 -0.00252 0.00084 0.00092 155 2S 0.00124 0.00231 -0.00530 0.00150 0.00062 156 20 H 1S -0.00039 0.00121 -0.00252 -0.00084 0.00092 157 2S 0.00124 0.00231 -0.00530 -0.00150 0.00062 158 21 H 1S -0.01145 -0.01334 0.02158 0.00000 0.00266 159 2S -0.01643 -0.01078 0.02668 0.00000 0.00000 160 22 O 1S 0.00273 -0.00629 0.00219 0.00412 0.00157 161 2S -0.00594 0.01486 -0.00423 -0.00966 -0.00387 162 2PX 0.02191 -0.01478 -0.00501 -0.00608 0.00065 163 2PY 0.00162 -0.00439 -0.00041 -0.02051 -0.01207 164 2PZ 0.00872 0.01700 -0.02862 -0.01822 0.00485 165 3S -0.00886 0.02373 -0.00808 -0.00744 -0.00166 166 3PX 0.01435 -0.00804 -0.00570 -0.00689 0.00055 167 3PY 0.00198 -0.00376 -0.00003 -0.01283 -0.00731 168 3PZ 0.00807 0.01123 -0.02075 -0.01158 0.00369 169 4XX 0.00105 -0.00068 -0.00034 -0.00006 0.00039 170 4YY 0.00000 -0.00038 0.00008 -0.00072 -0.00090 171 4ZZ -0.00049 -0.00031 0.00066 0.00021 0.00026 172 4XY 0.00070 -0.00053 0.00004 -0.00056 -0.00029 173 4XZ 0.00013 0.00029 -0.00047 0.00002 0.00001 174 4YZ 0.00005 0.00058 -0.00085 -0.00077 0.00019 175 23 O 1S 0.00273 -0.00629 0.00219 -0.00412 0.00157 176 2S -0.00594 0.01486 -0.00423 0.00966 -0.00387 177 2PX 0.02191 -0.01478 -0.00501 0.00608 0.00065 178 2PY -0.00162 0.00439 0.00041 -0.02051 0.01207 179 2PZ 0.00872 0.01700 -0.02862 0.01822 0.00485 180 3S -0.00886 0.02373 -0.00808 0.00744 -0.00166 181 3PX 0.01435 -0.00804 -0.00570 0.00689 0.00055 182 3PY -0.00198 0.00376 0.00003 -0.01283 0.00731 183 3PZ 0.00807 0.01123 -0.02075 0.01158 0.00369 184 4XX 0.00105 -0.00068 -0.00034 0.00006 0.00039 185 4YY 0.00000 -0.00038 0.00008 0.00072 -0.00090 186 4ZZ -0.00049 -0.00031 0.00066 -0.00021 0.00026 187 4XY -0.00070 0.00053 -0.00004 -0.00056 0.00029 188 4XZ 0.00013 0.00029 -0.00047 -0.00002 0.00001 189 4YZ -0.00005 -0.00058 0.00085 -0.00077 -0.00019 121 122 123 124 125 121 4YZ 0.00290 122 16 C 1S -0.00003 2.05238 123 2S -0.00011 -0.05880 0.32845 124 2PX -0.00026 -0.01343 0.02703 0.33721 125 2PY 0.00278 0.00314 -0.00491 0.03124 0.40986 126 2PZ -0.00054 0.00984 -0.01368 0.04077 -0.02466 127 3S 0.00074 -0.19346 0.28562 0.06023 -0.03587 128 3PX -0.00002 -0.01796 0.03480 0.10401 0.01625 129 3PY 0.00267 0.01354 -0.01286 0.02813 0.16582 130 3PZ 0.00120 -0.00348 -0.01044 0.02463 -0.00925 131 4XX -0.00099 -0.01362 -0.00741 -0.01031 0.00903 132 4YY 0.00035 -0.01456 -0.00626 0.00260 -0.01858 133 4ZZ 0.00043 -0.01654 -0.00116 0.00178 0.01231 134 4XY -0.00045 -0.00058 0.00106 0.00932 -0.00079 135 4XZ -0.00031 -0.00013 -0.00002 0.01842 -0.00060 136 4YZ 0.00023 0.00209 -0.00429 -0.00059 -0.00181 137 17 C 1S 0.00003 0.01044 -0.02187 -0.00080 0.06242 138 2S 0.00011 -0.02187 0.03291 -0.00075 -0.12884 139 2PX 0.00026 -0.00080 -0.00075 0.02754 0.00005 140 2PY 0.00278 -0.06242 0.12884 -0.00005 -0.33915 141 2PZ 0.00054 -0.00416 0.00563 -0.00682 0.00696 142 3S -0.00074 0.01433 0.01439 0.00372 -0.13494 143 3PX 0.00002 0.00459 -0.01168 0.01446 -0.00571 144 3PY 0.00267 -0.00446 0.02681 -0.00287 -0.13627 145 3PZ -0.00120 -0.00172 0.01304 -0.00566 0.00679 146 4XX 0.00099 0.00286 -0.00675 -0.00020 0.01293 147 4YY -0.00035 -0.00751 0.01372 -0.00025 -0.01283 148 4ZZ -0.00043 0.00234 -0.00573 0.00015 0.00878 149 4XY -0.00045 -0.00033 0.00107 0.00741 0.00121 150 4XZ 0.00031 -0.00033 0.00077 -0.00001 -0.00123 151 4YZ 0.00023 0.00065 -0.00081 0.00226 -0.00044 152 18 H 1S 0.00000 -0.00611 0.01419 -0.02788 0.00572 153 2S 0.00000 -0.00598 0.01422 -0.04132 -0.00386 154 19 H 1S 0.00187 -0.05851 0.11574 -0.00451 0.10815 155 2S 0.00271 -0.01276 0.02891 -0.02123 0.09428 156 20 H 1S -0.00187 0.01005 -0.02228 0.00850 0.03212 157 2S -0.00271 0.01225 -0.02251 0.00744 0.05657 158 21 H 1S 0.00000 -0.00121 0.00289 -0.00766 0.00309 159 2S 0.00000 -0.00057 0.00183 -0.00230 -0.00426 160 22 O 1S -0.00482 -0.00109 0.00490 -0.00674 0.00008 161 2S 0.01149 0.00446 -0.01210 0.01839 0.01143 162 2PX -0.01727 0.00594 -0.01463 -0.01307 0.04714 163 2PY 0.02127 0.02071 -0.04596 0.02911 0.06994 164 2PZ -0.01360 -0.00188 0.00380 0.00477 -0.03137 165 3S 0.01038 -0.00359 -0.01122 0.03155 -0.03249 166 3PX -0.01080 0.00420 -0.01289 -0.00879 0.03330 167 3PY 0.01379 0.01474 -0.03571 0.01944 0.05640 168 3PZ -0.01137 -0.00218 0.00383 0.00489 -0.02555 169 4XX -0.00035 0.00008 0.00025 -0.00068 0.00328 170 4YY 0.00098 0.00135 -0.00162 0.00108 0.00365 171 4ZZ -0.00029 0.00042 0.00019 0.00083 0.00328 172 4XY -0.00034 -0.00056 0.00100 -0.00125 -0.00618 173 4XZ -0.00044 -0.00009 0.00010 0.00046 0.00047 174 4YZ -0.00037 0.00049 -0.00127 0.00148 0.00354 175 23 O 1S 0.00482 0.00372 -0.00591 0.03096 -0.00578 176 2S -0.01149 -0.00729 0.00825 -0.07066 0.02102 177 2PX 0.01727 -0.05746 0.11570 -0.26686 0.09650 178 2PY 0.02127 0.02218 -0.04223 0.09399 -0.00894 179 2PZ 0.01360 0.02145 -0.04809 0.11999 -0.03155 180 3S -0.01038 0.02129 -0.02776 -0.05849 -0.02857 181 3PX 0.01080 -0.02506 0.05613 -0.15651 0.05818 182 3PY 0.01379 0.01653 -0.03283 0.07330 -0.01960 183 3PZ 0.01137 0.00811 -0.02055 0.05228 -0.01856 184 4XX 0.00035 -0.00579 0.00927 -0.00138 0.00753 185 4YY -0.00098 -0.00081 -0.00013 -0.00381 -0.00023 186 4ZZ 0.00029 0.00001 -0.00176 0.00226 0.00341 187 4XY -0.00034 0.00430 -0.00814 0.01290 0.00509 188 4XZ 0.00044 0.00352 -0.00560 0.00421 -0.00181 189 4YZ -0.00037 -0.00152 0.00298 -0.00544 -0.00332 126 127 128 129 130 126 2PZ 0.41110 127 3S -0.02067 0.33641 128 3PX 0.01504 0.04178 0.05442 129 3PY -0.00733 -0.03831 0.00725 0.08234 130 3PZ 0.15444 0.00505 0.00824 -0.00221 0.06707 131 4XX 0.01752 -0.01155 -0.00480 0.00249 0.00392 132 4YY -0.00146 -0.00364 -0.00080 -0.00501 0.00023 133 4ZZ -0.01764 0.00298 0.00271 0.00380 -0.00499 134 4XY -0.00046 0.00350 0.00293 -0.00074 0.00064 135 4XZ -0.00040 0.00314 0.00182 0.00068 0.00023 136 4YZ 0.01358 -0.00597 -0.00007 -0.00035 0.00459 137 17 C 1S -0.00416 0.01433 0.00459 0.00446 -0.00172 138 2S 0.00563 0.01439 -0.01168 -0.02681 0.01304 139 2PX -0.00682 0.00372 0.01446 0.00287 -0.00566 140 2PY -0.00696 0.13494 0.00571 -0.13627 -0.00679 141 2PZ 0.00740 0.02995 -0.00687 0.01219 0.01710 142 3S 0.02995 -0.03820 -0.00894 -0.01131 0.01336 143 3PX -0.00687 -0.00894 0.00512 0.00026 0.00165 144 3PY -0.01219 0.01131 -0.00026 -0.04411 -0.00717 145 3PZ 0.01710 0.01336 0.00165 0.00717 0.01078 146 4XX -0.00146 -0.00638 -0.00113 0.00590 0.00007 147 4YY 0.00000 0.01569 0.00134 -0.00732 -0.00087 148 4ZZ -0.00105 -0.00831 0.00040 0.00393 -0.00076 149 4XY 0.00198 0.00290 0.00266 -0.00008 0.00068 150 4XZ 0.00033 -0.00036 -0.00007 -0.00007 -0.00120 151 4YZ 0.01121 -0.00347 0.00039 0.00087 0.00394 152 18 H 1S 0.01478 0.02395 -0.00368 0.00304 0.01475 153 2S 0.01465 0.02164 0.00040 -0.00429 0.01618 154 19 H 1S -0.25302 0.11083 0.01345 0.03586 -0.09139 155 2S -0.21711 0.03416 0.00623 0.03078 -0.07238 156 20 H 1S 0.01938 -0.05144 0.00123 0.01887 0.00387 157 2S 0.03289 -0.05068 0.00782 0.02235 0.00789 158 21 H 1S 0.00234 0.00498 -0.02039 0.00617 -0.00642 159 2S 0.01227 -0.00230 -0.03010 0.00355 -0.00952 160 22 O 1S 0.00556 -0.02014 -0.00338 0.00810 -0.00135 161 2S -0.01028 0.04188 0.00596 -0.01231 0.00470 162 2PX -0.00159 -0.02138 -0.01149 0.02825 0.02005 163 2PY -0.01298 -0.11769 -0.01702 0.08222 0.00967 164 2PZ -0.00903 0.01156 0.01061 -0.01988 0.00620 165 3S -0.04351 0.07242 0.02062 -0.04690 -0.00839 166 3PX -0.00526 -0.01637 -0.00941 0.01801 0.01204 167 3PY -0.01162 -0.08203 -0.01049 0.05836 0.00595 168 3PZ -0.00850 0.00911 0.00857 -0.01588 0.00363 169 4XX 0.00118 0.00036 -0.00044 0.00203 0.00131 170 4YY 0.00068 -0.00604 -0.00073 0.00421 0.00076 171 4ZZ 0.00167 -0.00124 -0.00014 0.00144 -0.00032 172 4XY 0.00048 -0.00039 -0.00123 -0.00119 0.00117 173 4XZ -0.00092 0.00026 0.00069 -0.00001 -0.00027 174 4YZ -0.00026 -0.00085 0.00079 0.00136 0.00037 175 23 O 1S -0.01779 0.04088 -0.00224 -0.00714 0.00926 176 2S 0.04079 -0.10183 0.00931 0.01618 -0.02140 177 2PX 0.13534 0.08251 -0.03533 0.01873 0.05834 178 2PY -0.04002 -0.07124 0.00685 0.04459 -0.01322 179 2PZ -0.04785 0.00479 0.12155 -0.01476 0.01266 180 3S 0.04289 -0.16129 0.01970 0.00314 -0.03160 181 3PX 0.06444 0.03680 -0.01047 0.00992 0.02936 182 3PY -0.03487 -0.04953 0.00782 0.02484 -0.01088 183 3PZ -0.04088 0.01283 0.07475 -0.00979 0.00596 184 4XX 0.00679 0.00852 0.00091 0.00283 0.00310 185 4YY 0.00152 0.00239 -0.00130 -0.00201 0.00108 186 4ZZ -0.00895 0.00084 -0.00078 0.00156 -0.00275 187 4XY -0.00709 -0.00749 0.00182 0.00375 -0.00281 188 4XZ 0.00532 -0.00306 0.00156 -0.00058 0.00305 189 4YZ 0.00093 0.00134 -0.00505 -0.00132 -0.00065 131 132 133 134 135 131 4XX 0.00336 132 4YY -0.00092 0.00183 133 4ZZ -0.00137 -0.00037 0.00221 134 4XY -0.00041 0.00002 0.00020 0.00129 135 4XZ -0.00032 0.00032 -0.00026 0.00052 0.00187 136 4YZ 0.00052 0.00026 -0.00055 -0.00019 -0.00018 137 17 C 1S 0.00286 -0.00751 0.00234 0.00033 -0.00033 138 2S -0.00675 0.01372 -0.00573 -0.00107 0.00077 139 2PX -0.00020 -0.00025 0.00015 -0.00741 -0.00001 140 2PY -0.01293 0.01283 -0.00878 0.00121 0.00123 141 2PZ -0.00146 0.00000 -0.00105 -0.00198 0.00033 142 3S -0.00638 0.01569 -0.00831 -0.00290 -0.00036 143 3PX -0.00113 0.00134 0.00040 -0.00266 -0.00007 144 3PY -0.00590 0.00732 -0.00393 -0.00008 0.00007 145 3PZ 0.00007 -0.00087 -0.00076 -0.00068 -0.00120 146 4XX 0.00041 -0.00040 0.00027 0.00013 0.00009 147 4YY -0.00040 0.00004 -0.00030 -0.00001 0.00001 148 4ZZ 0.00027 -0.00030 0.00048 -0.00001 -0.00019 149 4XY -0.00013 0.00001 0.00001 0.00022 0.00049 150 4XZ 0.00009 0.00001 -0.00019 -0.00049 0.00008 151 4YZ 0.00050 0.00006 -0.00052 0.00006 0.00004 152 18 H 1S -0.00282 0.00036 0.00079 -0.00053 -0.00162 153 2S -0.00397 0.00066 0.00210 -0.00107 -0.00432 154 19 H 1S -0.01300 -0.00564 0.01571 0.00099 -0.00091 155 2S -0.01183 -0.00417 0.01608 0.00042 -0.00260 156 20 H 1S 0.00232 0.00144 0.00008 0.00068 -0.00049 157 2S 0.00410 -0.00243 0.00107 0.00133 -0.00147 158 21 H 1S 0.00245 0.00013 -0.00287 -0.00122 0.00298 159 2S 0.00636 0.00052 -0.00682 -0.00213 0.00594 160 22 O 1S 0.00008 -0.00084 -0.00046 0.00009 -0.00015 161 2S -0.00010 0.00115 0.00109 -0.00022 0.00052 162 2PX -0.00062 0.00151 0.00144 0.00661 0.00027 163 2PY -0.00229 0.00260 0.00073 0.00335 0.00098 164 2PZ -0.00058 -0.00143 0.00197 -0.00188 -0.00268 165 3S -0.00343 0.00233 0.00317 -0.00181 0.00074 166 3PX 0.00018 0.00024 0.00102 0.00402 0.00048 167 3PY -0.00178 0.00178 0.00109 0.00182 0.00057 168 3PZ -0.00086 -0.00040 0.00150 -0.00049 -0.00164 169 4XX -0.00012 0.00016 0.00003 -0.00013 -0.00002 170 4YY 0.00007 -0.00009 0.00000 0.00046 -0.00005 171 4ZZ 0.00031 -0.00019 -0.00009 -0.00012 0.00015 172 4XY -0.00030 0.00051 -0.00024 0.00031 0.00001 173 4XZ -0.00002 -0.00022 0.00015 0.00003 -0.00005 174 4YZ 0.00006 -0.00024 0.00025 -0.00008 -0.00010 175 23 O 1S -0.00577 0.00129 0.00202 0.00461 0.00427 176 2S 0.01418 -0.00292 -0.00407 -0.01038 -0.00959 177 2PX 0.00478 -0.00996 0.00283 -0.01006 -0.02524 178 2PY -0.01416 0.01443 -0.00007 -0.01494 0.00694 179 2PZ -0.03039 0.00548 0.02386 0.00628 -0.01217 180 3S 0.01453 0.00138 -0.00699 -0.01560 -0.01056 181 3PX 0.00083 -0.00611 0.00411 -0.00500 -0.01689 182 3PY -0.01067 0.01026 0.00056 -0.00883 0.00517 183 3PZ -0.02112 0.00363 0.01669 0.00262 -0.01008 184 4XX -0.00006 -0.00040 0.00012 -0.00026 -0.00029 185 4YY 0.00075 -0.00067 -0.00004 0.00110 -0.00014 186 4ZZ -0.00058 0.00009 0.00052 0.00001 0.00042 187 4XY -0.00021 0.00027 0.00021 0.00015 0.00112 188 4XZ -0.00033 0.00022 0.00011 0.00023 0.00003 189 4YZ 0.00091 0.00004 -0.00101 -0.00023 0.00048 136 137 138 139 140 136 4YZ 0.00104 137 17 C 1S -0.00065 2.05238 138 2S 0.00081 -0.05880 0.32845 139 2PX -0.00226 -0.01343 0.02703 0.33721 140 2PY -0.00044 -0.00314 0.00491 -0.03124 0.40986 141 2PZ -0.01121 0.00984 -0.01368 0.04077 0.02466 142 3S 0.00347 -0.19346 0.28562 0.06023 0.03587 143 3PX -0.00039 -0.01796 0.03480 0.10401 -0.01625 144 3PY 0.00087 -0.01354 0.01286 -0.02813 0.16582 145 3PZ -0.00394 -0.00348 -0.01044 0.02463 0.00925 146 4XX -0.00050 -0.01362 -0.00741 -0.01031 -0.00903 147 4YY -0.00006 -0.01456 -0.00626 0.00260 0.01858 148 4ZZ 0.00052 -0.01654 -0.00116 0.00178 -0.01231 149 4XY 0.00006 0.00058 -0.00106 -0.00932 -0.00079 150 4XZ -0.00004 -0.00013 -0.00002 0.01842 0.00060 151 4YZ 0.00068 -0.00209 0.00429 0.00059 -0.00181 152 18 H 1S 0.00104 -0.00611 0.01419 -0.02788 -0.00572 153 2S 0.00172 -0.00598 0.01422 -0.04132 0.00386 154 19 H 1S -0.01062 0.01005 -0.02228 0.00850 -0.03212 155 2S -0.00864 0.01225 -0.02251 0.00744 -0.05657 156 20 H 1S 0.00763 -0.05851 0.11574 -0.00451 -0.10815 157 2S 0.00695 -0.01276 0.02891 -0.02123 -0.09428 158 21 H 1S -0.00058 -0.00121 0.00289 -0.00766 -0.00309 159 2S -0.00076 -0.00057 0.00183 -0.00230 0.00426 160 22 O 1S 0.00020 0.00372 -0.00591 0.03096 0.00578 161 2S -0.00037 -0.00729 0.00825 -0.07066 -0.02102 162 2PX -0.00322 -0.05746 0.11570 -0.26686 -0.09650 163 2PY -0.00140 -0.02218 0.04223 -0.09399 -0.00894 164 2PZ 0.00172 0.02145 -0.04809 0.11999 0.03155 165 3S -0.00041 0.02129 -0.02776 -0.05849 0.02857 166 3PX -0.00164 -0.02506 0.05613 -0.15651 -0.05818 167 3PY -0.00092 -0.01653 0.03283 -0.07330 -0.01960 168 3PZ 0.00148 0.00811 -0.02055 0.05228 0.01856 169 4XX -0.00009 -0.00579 0.00927 -0.00138 -0.00753 170 4YY -0.00017 -0.00081 -0.00013 -0.00381 0.00023 171 4ZZ 0.00028 0.00001 -0.00176 0.00226 -0.00341 172 4XY -0.00014 -0.00430 0.00814 -0.01290 0.00509 173 4XZ -0.00022 0.00352 -0.00560 0.00421 0.00181 174 4YZ 0.00002 0.00152 -0.00298 0.00544 -0.00332 175 23 O 1S -0.00215 -0.00109 0.00490 -0.00674 -0.00008 176 2S 0.00477 0.00446 -0.01210 0.01839 -0.01143 177 2PX 0.00648 0.00594 -0.01463 -0.01307 -0.04714 178 2PY 0.00728 -0.02071 0.04596 -0.02911 0.06994 179 2PZ 0.00158 -0.00188 0.00380 0.00477 0.03137 180 3S 0.00873 -0.00359 -0.01122 0.03155 0.03249 181 3PX 0.00349 0.00420 -0.01289 -0.00879 -0.03330 182 3PY 0.00418 -0.01474 0.03571 -0.01944 0.05640 183 3PZ 0.00136 -0.00218 0.00383 0.00489 0.02555 184 4XX 0.00022 0.00008 0.00025 -0.00068 -0.00328 185 4YY -0.00054 0.00135 -0.00162 0.00108 -0.00365 186 4ZZ -0.00035 0.00042 0.00019 0.00083 -0.00328 187 4XY -0.00015 0.00056 -0.00100 0.00125 -0.00618 188 4XZ 0.00025 -0.00009 0.00010 0.00046 -0.00047 189 4YZ -0.00004 -0.00049 0.00127 -0.00148 0.00354 141 142 143 144 145 141 2PZ 0.41110 142 3S -0.02067 0.33641 143 3PX 0.01504 0.04178 0.05442 144 3PY 0.00733 0.03831 -0.00725 0.08234 145 3PZ 0.15444 0.00505 0.00824 0.00221 0.06707 146 4XX 0.01752 -0.01155 -0.00480 -0.00249 0.00392 147 4YY -0.00146 -0.00364 -0.00080 0.00501 0.00023 148 4ZZ -0.01764 0.00298 0.00271 -0.00380 -0.00499 149 4XY 0.00046 -0.00350 -0.00293 -0.00074 -0.00064 150 4XZ -0.00040 0.00314 0.00182 -0.00068 0.00023 151 4YZ -0.01358 0.00597 0.00007 -0.00035 -0.00459 152 18 H 1S 0.01478 0.02395 -0.00368 -0.00304 0.01475 153 2S 0.01465 0.02164 0.00040 0.00429 0.01618 154 19 H 1S 0.01938 -0.05144 0.00123 -0.01887 0.00387 155 2S 0.03289 -0.05068 0.00782 -0.02235 0.00789 156 20 H 1S -0.25302 0.11083 0.01345 -0.03586 -0.09139 157 2S -0.21711 0.03416 0.00623 -0.03078 -0.07238 158 21 H 1S 0.00234 0.00498 -0.02039 -0.00617 -0.00642 159 2S 0.01227 -0.00230 -0.03010 -0.00355 -0.00952 160 22 O 1S -0.01779 0.04088 -0.00224 0.00714 0.00926 161 2S 0.04079 -0.10183 0.00931 -0.01618 -0.02140 162 2PX 0.13534 0.08251 -0.03533 -0.01873 0.05834 163 2PY 0.04002 0.07124 -0.00685 0.04459 0.01322 164 2PZ -0.04785 0.00479 0.12155 0.01476 0.01266 165 3S 0.04289 -0.16129 0.01970 -0.00314 -0.03160 166 3PX 0.06444 0.03680 -0.01047 -0.00992 0.02936 167 3PY 0.03487 0.04953 -0.00782 0.02484 0.01088 168 3PZ -0.04088 0.01283 0.07475 0.00979 0.00596 169 4XX 0.00679 0.00852 0.00091 -0.00283 0.00310 170 4YY 0.00152 0.00239 -0.00130 0.00201 0.00108 171 4ZZ -0.00895 0.00084 -0.00078 -0.00156 -0.00275 172 4XY 0.00709 0.00749 -0.00182 0.00375 0.00281 173 4XZ 0.00532 -0.00306 0.00156 0.00058 0.00305 174 4YZ -0.00093 -0.00134 0.00505 -0.00132 0.00065 175 23 O 1S 0.00556 -0.02014 -0.00338 -0.00810 -0.00135 176 2S -0.01028 0.04188 0.00596 0.01231 0.00470 177 2PX -0.00159 -0.02138 -0.01149 -0.02825 0.02005 178 2PY 0.01298 0.11769 0.01702 0.08222 -0.00967 179 2PZ -0.00903 0.01156 0.01061 0.01988 0.00620 180 3S -0.04351 0.07242 0.02062 0.04690 -0.00839 181 3PX -0.00526 -0.01637 -0.00941 -0.01801 0.01204 182 3PY 0.01162 0.08203 0.01049 0.05836 -0.00595 183 3PZ -0.00850 0.00911 0.00857 0.01588 0.00363 184 4XX 0.00118 0.00036 -0.00044 -0.00203 0.00131 185 4YY 0.00068 -0.00604 -0.00073 -0.00421 0.00076 186 4ZZ 0.00167 -0.00124 -0.00014 -0.00144 -0.00032 187 4XY -0.00048 0.00039 0.00123 -0.00119 -0.00117 188 4XZ -0.00092 0.00026 0.00069 0.00001 -0.00027 189 4YZ 0.00026 0.00085 -0.00079 0.00136 -0.00037 146 147 148 149 150 146 4XX 0.00336 147 4YY -0.00092 0.00183 148 4ZZ -0.00137 -0.00037 0.00221 149 4XY 0.00041 -0.00002 -0.00020 0.00129 150 4XZ -0.00032 0.00032 -0.00026 -0.00052 0.00187 151 4YZ -0.00052 -0.00026 0.00055 -0.00019 0.00018 152 18 H 1S -0.00282 0.00036 0.00079 0.00053 -0.00162 153 2S -0.00397 0.00066 0.00210 0.00107 -0.00432 154 19 H 1S 0.00232 0.00144 0.00008 -0.00068 -0.00049 155 2S 0.00410 -0.00243 0.00107 -0.00133 -0.00147 156 20 H 1S -0.01300 -0.00564 0.01571 -0.00099 -0.00091 157 2S -0.01183 -0.00417 0.01608 -0.00042 -0.00260 158 21 H 1S 0.00245 0.00013 -0.00287 0.00122 0.00298 159 2S 0.00636 0.00052 -0.00682 0.00213 0.00594 160 22 O 1S -0.00577 0.00129 0.00202 -0.00461 0.00427 161 2S 0.01418 -0.00292 -0.00407 0.01038 -0.00959 162 2PX 0.00478 -0.00996 0.00283 0.01006 -0.02524 163 2PY 0.01416 -0.01443 0.00007 -0.01494 -0.00694 164 2PZ -0.03039 0.00548 0.02386 -0.00628 -0.01217 165 3S 0.01453 0.00138 -0.00699 0.01560 -0.01056 166 3PX 0.00083 -0.00611 0.00411 0.00500 -0.01689 167 3PY 0.01067 -0.01026 -0.00056 -0.00883 -0.00517 168 3PZ -0.02112 0.00363 0.01669 -0.00262 -0.01008 169 4XX -0.00006 -0.00040 0.00012 0.00026 -0.00029 170 4YY 0.00075 -0.00067 -0.00004 -0.00110 -0.00014 171 4ZZ -0.00058 0.00009 0.00052 -0.00001 0.00042 172 4XY 0.00021 -0.00027 -0.00021 0.00015 -0.00112 173 4XZ -0.00033 0.00022 0.00011 -0.00023 0.00003 174 4YZ -0.00091 -0.00004 0.00101 -0.00023 -0.00048 175 23 O 1S 0.00008 -0.00084 -0.00046 -0.00009 -0.00015 176 2S -0.00010 0.00115 0.00109 0.00022 0.00052 177 2PX -0.00062 0.00151 0.00144 -0.00661 0.00027 178 2PY 0.00229 -0.00260 -0.00073 0.00335 -0.00098 179 2PZ -0.00058 -0.00143 0.00197 0.00188 -0.00268 180 3S -0.00343 0.00233 0.00317 0.00181 0.00074 181 3PX 0.00018 0.00024 0.00102 -0.00402 0.00048 182 3PY 0.00178 -0.00178 -0.00109 0.00182 -0.00057 183 3PZ -0.00086 -0.00040 0.00150 0.00049 -0.00164 184 4XX -0.00012 0.00016 0.00003 0.00013 -0.00002 185 4YY 0.00007 -0.00009 0.00000 -0.00046 -0.00005 186 4ZZ 0.00031 -0.00019 -0.00009 0.00012 0.00015 187 4XY 0.00030 -0.00051 0.00024 0.00031 -0.00001 188 4XZ -0.00002 -0.00022 0.00015 -0.00003 -0.00005 189 4YZ -0.00006 0.00024 -0.00025 -0.00008 0.00010 151 152 153 154 155 151 4YZ 0.00104 152 18 H 1S -0.00104 0.22416 153 2S -0.00172 0.17529 0.16295 154 19 H 1S -0.00763 0.00145 0.00299 0.22184 155 2S -0.00695 0.00549 0.01253 0.17495 0.16283 156 20 H 1S 0.01062 0.00145 0.00299 -0.02315 -0.02292 157 2S 0.00864 0.00549 0.01253 -0.02292 -0.01927 158 21 H 1S 0.00058 -0.04248 -0.08078 -0.00900 -0.02135 159 2S 0.00076 -0.09127 -0.12065 -0.02504 -0.04433 160 22 O 1S 0.00215 0.01143 0.00764 -0.00256 -0.00306 161 2S -0.00477 -0.02753 -0.01928 0.00643 0.00767 162 2PX -0.00648 0.05566 0.09613 0.01344 0.03095 163 2PY 0.00728 -0.01366 -0.03260 0.01108 0.03154 164 2PZ -0.00158 0.03195 0.07595 -0.00172 0.00539 165 3S -0.00873 -0.04430 -0.01806 0.01878 0.02029 166 3PX -0.00349 0.04535 0.06925 0.00890 0.02060 167 3PY 0.00418 -0.00456 -0.01535 0.01046 0.02583 168 3PZ -0.00136 0.03212 0.06622 -0.00066 0.00379 169 4XX -0.00022 0.00710 0.00693 0.00053 0.00098 170 4YY 0.00054 -0.00036 -0.00289 0.00028 0.00120 171 4ZZ 0.00035 -0.00234 -0.00295 -0.00111 -0.00211 172 4XY -0.00015 -0.00250 0.00064 -0.00111 -0.00032 173 4XZ -0.00025 -0.00100 0.00035 0.00115 0.00139 174 4YZ -0.00004 0.00019 0.00096 0.00068 0.00120 175 23 O 1S -0.00020 0.01143 0.00764 0.01256 0.01245 176 2S 0.00037 -0.02753 -0.01928 -0.02757 -0.02642 177 2PX 0.00322 0.05566 0.09613 0.00101 0.00796 178 2PY -0.00140 0.01366 0.03260 -0.00831 -0.00471 179 2PZ -0.00172 0.03195 0.07595 0.06436 0.11854 180 3S 0.00041 -0.04430 -0.01806 -0.06158 -0.05255 181 3PX 0.00164 0.04535 0.06925 0.01121 0.02161 182 3PY -0.00092 0.00456 0.01535 -0.00314 0.00142 183 3PZ -0.00148 0.03212 0.06622 0.05342 0.08788 184 4XX 0.00009 0.00710 0.00693 0.00138 -0.00017 185 4YY 0.00017 -0.00036 -0.00289 -0.00007 0.00023 186 4ZZ -0.00028 -0.00234 -0.00295 0.00561 0.00502 187 4XY -0.00014 0.00250 -0.00064 0.00167 0.00189 188 4XZ 0.00022 -0.00100 0.00035 -0.00447 -0.00190 189 4YZ 0.00002 -0.00019 -0.00096 -0.00261 -0.00483 156 157 158 159 160 156 20 H 1S 0.22184 157 2S 0.17495 0.16283 158 21 H 1S -0.00900 -0.02135 0.22505 159 2S -0.02504 -0.04433 0.19518 0.21975 160 22 O 1S 0.01256 0.01245 0.00811 0.00318 2.07574 161 2S -0.02757 -0.02642 -0.01797 -0.00568 -0.17677 162 2PX 0.00101 0.00796 -0.01594 -0.05975 0.01560 163 2PY 0.00831 0.00471 -0.01284 -0.02728 0.03787 164 2PZ 0.06436 0.11854 -0.07974 -0.17704 0.00175 165 3S -0.06158 -0.05255 -0.04363 -0.02100 -0.25001 166 3PX 0.01121 0.02161 -0.02002 -0.05546 0.00886 167 3PY 0.00314 -0.00142 -0.00880 -0.01755 0.02529 168 3PZ 0.05342 0.08788 -0.06952 -0.13407 0.00159 169 4XX 0.00138 -0.00017 -0.00187 -0.00334 -0.01615 170 4YY -0.00007 0.00023 0.00043 -0.00099 -0.01239 171 4ZZ 0.00561 0.00502 0.00544 0.00539 -0.01251 172 4XY -0.00167 -0.00189 -0.00027 -0.00093 0.00175 173 4XZ -0.00447 -0.00190 -0.00288 -0.00340 0.00345 174 4YZ 0.00261 0.00483 0.00141 -0.00385 -0.00123 175 23 O 1S -0.00256 -0.00306 0.00811 0.00318 0.00092 176 2S 0.00643 0.00767 -0.01797 -0.00568 -0.00153 177 2PX 0.01344 0.03095 -0.01594 -0.05975 0.00558 178 2PY -0.01108 -0.03154 0.01284 0.02728 -0.01197 179 2PZ -0.00172 0.00539 -0.07974 -0.17704 -0.00869 180 3S 0.01878 0.02029 -0.04363 -0.02100 -0.01363 181 3PX 0.00890 0.02060 -0.02002 -0.05546 0.00773 182 3PY -0.01046 -0.02583 0.00880 0.01755 -0.00532 183 3PZ -0.00066 0.00379 -0.06952 -0.13407 -0.00947 184 4XX 0.00053 0.00098 -0.00187 -0.00334 0.00054 185 4YY 0.00028 0.00120 0.00043 -0.00099 0.00035 186 4ZZ -0.00111 -0.00211 0.00544 0.00539 -0.00031 187 4XY 0.00111 0.00032 0.00027 0.00093 -0.00079 188 4XZ 0.00115 0.00139 -0.00288 -0.00340 -0.00012 189 4YZ -0.00068 -0.00120 -0.00141 0.00385 0.00055 161 162 163 164 165 161 2S 0.49703 162 2PX -0.03434 0.60698 163 2PY -0.06833 0.02639 0.66107 164 2PZ -0.00976 0.12482 -0.05396 0.76271 165 3S 0.59904 -0.06669 -0.22072 0.01541 0.78378 166 3PX -0.01914 0.36986 0.03458 0.14692 -0.03872 167 3PY -0.04615 0.04175 0.42578 -0.05518 -0.14332 168 3PZ -0.00857 0.12906 -0.05699 0.51418 0.01186 169 4XX -0.00108 0.01571 -0.00384 0.00195 -0.00244 170 4YY -0.00876 -0.00303 0.03946 -0.00532 -0.01942 171 4ZZ -0.00870 -0.00422 -0.00491 0.00004 -0.01016 172 4XY -0.00385 0.02485 0.01036 0.00345 -0.00643 173 4XZ -0.00735 0.00169 -0.00087 0.01090 -0.00733 174 4YZ 0.00245 0.00420 0.00034 0.02937 0.00260 175 23 O 1S -0.00153 0.00558 0.01197 -0.00869 -0.01363 176 2S 0.00309 -0.01084 -0.03070 0.01749 0.02778 177 2PX -0.01084 -0.02032 -0.00020 -0.01058 -0.04092 178 2PY 0.03070 0.00020 0.13283 -0.00989 0.06421 179 2PZ 0.01749 -0.01058 0.00989 -0.00780 0.06740 180 3S 0.02778 -0.04092 -0.06421 0.06740 0.08983 181 3PX -0.01672 -0.01659 0.00139 -0.02520 -0.03339 182 3PY 0.01394 -0.00245 0.10449 -0.01654 0.03350 183 3PZ 0.01955 -0.01734 0.00582 -0.00025 0.05600 184 4XX -0.00096 0.00283 -0.00315 0.00008 -0.00189 185 4YY -0.00116 -0.00043 0.00277 0.00106 -0.00573 186 4ZZ 0.00083 -0.00006 -0.00089 -0.00471 0.00123 187 4XY 0.00193 0.00062 0.00382 0.00053 0.00248 188 4XZ 0.00047 -0.00110 0.00271 0.00104 0.00043 189 4YZ -0.00122 0.00017 -0.00069 -0.00137 -0.00219 166 167 168 169 170 166 3PX 0.23649 167 3PY 0.03480 0.27751 168 3PZ 0.12495 -0.04815 0.35383 169 4XX 0.00901 -0.00150 0.00267 0.00107 170 4YY -0.00095 0.02494 -0.00518 -0.00028 0.00280 171 4ZZ -0.00271 -0.00334 -0.00013 0.00000 -0.00007 172 4XY 0.01494 0.00747 0.00382 0.00042 0.00039 173 4XZ 0.00178 -0.00085 0.00715 -0.00005 0.00002 174 4YZ 0.00529 -0.00054 0.01918 0.00005 -0.00003 175 23 O 1S 0.00773 0.00532 -0.00947 0.00054 0.00035 176 2S -0.01672 -0.01394 0.01955 -0.00096 -0.00116 177 2PX -0.01659 0.00245 -0.01734 0.00283 -0.00043 178 2PY -0.00139 0.10449 -0.00582 0.00315 -0.00277 179 2PZ -0.02520 0.01654 -0.00025 0.00008 0.00106 180 3S -0.03339 -0.03350 0.05600 -0.00189 -0.00573 181 3PX -0.01503 0.00365 -0.02224 0.00162 0.00042 182 3PY -0.00365 0.07945 -0.01080 0.00163 -0.00040 183 3PZ -0.02224 0.01080 0.00332 0.00041 0.00014 184 4XX 0.00162 -0.00163 0.00041 0.00042 -0.00027 185 4YY 0.00042 0.00040 0.00014 -0.00027 0.00085 186 4ZZ -0.00051 -0.00025 -0.00356 0.00004 -0.00017 187 4XY 0.00099 0.00289 0.00072 0.00010 0.00011 188 4XZ -0.00062 0.00170 0.00058 -0.00005 0.00013 189 4YZ 0.00076 -0.00080 -0.00068 0.00001 -0.00013 171 172 173 174 175 171 4ZZ 0.00072 172 4XY -0.00028 0.00151 173 4XZ -0.00002 0.00010 0.00049 174 4YZ 0.00006 0.00002 0.00036 0.00134 175 23 O 1S -0.00031 0.00079 -0.00012 -0.00055 2.07574 176 2S 0.00083 -0.00193 0.00047 0.00122 -0.17677 177 2PX -0.00006 -0.00062 -0.00110 -0.00017 0.01560 178 2PY 0.00089 0.00382 -0.00271 -0.00069 -0.03787 179 2PZ -0.00471 -0.00053 0.00104 0.00137 0.00175 180 3S 0.00123 -0.00248 0.00043 0.00219 -0.25001 181 3PX -0.00051 -0.00099 -0.00062 -0.00076 0.00886 182 3PY 0.00025 0.00289 -0.00170 -0.00080 -0.02529 183 3PZ -0.00356 -0.00072 0.00058 0.00068 0.00159 184 4XX 0.00004 -0.00010 -0.00005 -0.00001 -0.01615 185 4YY -0.00017 -0.00011 0.00013 0.00013 -0.01239 186 4ZZ 0.00012 -0.00004 -0.00007 -0.00005 -0.01251 187 4XY 0.00004 -0.00025 -0.00004 0.00014 -0.00175 188 4XZ -0.00007 0.00004 0.00003 0.00003 0.00345 189 4YZ 0.00005 0.00014 -0.00003 -0.00031 0.00123 176 177 178 179 180 176 2S 0.49703 177 2PX -0.03434 0.60698 178 2PY 0.06833 -0.02639 0.66107 179 2PZ -0.00976 0.12482 0.05396 0.76271 180 3S 0.59904 -0.06669 0.22072 0.01541 0.78378 181 3PX -0.01914 0.36986 -0.03458 0.14692 -0.03872 182 3PY 0.04615 -0.04175 0.42578 0.05518 0.14332 183 3PZ -0.00857 0.12906 0.05699 0.51418 0.01186 184 4XX -0.00108 0.01571 0.00384 0.00195 -0.00244 185 4YY -0.00876 -0.00303 -0.03946 -0.00532 -0.01942 186 4ZZ -0.00870 -0.00422 0.00491 0.00004 -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 -0.03480 0.27751 183 3PZ 0.12495 0.04815 0.35383 184 4XX 0.00901 0.00150 0.00267 0.00107 185 4YY -0.00095 -0.02494 -0.00518 -0.00028 0.00280 186 4ZZ -0.00271 0.00334 -0.00013 0.00000 -0.00007 187 4XY -0.01494 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 0.00049 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 H 1S -0.00180 0.02859 0.00005 0.09912 0.00004 17 2S -0.00126 0.01167 0.00006 0.06378 0.00006 18 3 C 1S 0.00000 -0.00017 -0.00095 -0.00024 -0.00025 19 2S -0.00020 0.00481 0.01895 0.00436 0.00528 20 2PX -0.00083 0.01582 0.02892 0.01089 0.01434 21 2PY -0.00023 0.00478 0.01400 -0.00065 0.00375 22 2PZ -0.00023 0.00444 0.01445 0.00306 -0.00014 23 3S 0.00107 0.00018 0.02071 0.00898 0.00235 24 3PX 0.00027 0.00758 0.00592 0.00540 0.00421 25 3PY -0.00026 0.00108 0.01066 0.00085 0.00323 26 3PZ 0.00006 0.00220 0.00631 0.00156 -0.00022 27 4XX -0.00004 0.00104 -0.00047 0.00092 0.00088 28 4YY 0.00000 -0.00025 -0.00043 -0.00010 -0.00012 29 4ZZ 0.00000 -0.00002 -0.00003 0.00001 -0.00009 30 4XY -0.00005 0.00073 0.00092 0.00001 0.00058 31 4XZ -0.00003 0.00058 0.00070 0.00047 0.00000 32 4YZ -0.00001 0.00020 0.00056 0.00000 0.00000 33 4 H 1S 0.00000 -0.00009 -0.00038 0.00000 -0.00010 34 2S 0.00015 -0.00190 -0.00682 0.00001 -0.00198 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 -0.00009 -0.00015 -0.00023 -0.00004 37 2PX 0.00000 -0.00007 -0.00002 -0.00007 -0.00008 38 2PY 0.00000 -0.00026 -0.00033 -0.00048 -0.00008 39 2PZ 0.00000 -0.00002 -0.00007 -0.00002 -0.00001 40 3S -0.00002 -0.00152 0.00037 -0.00555 0.00026 41 3PX -0.00006 -0.00045 0.00031 -0.00073 -0.00012 42 3PY 0.00003 -0.00223 0.00004 -0.00460 0.00056 43 3PZ -0.00002 -0.00016 -0.00021 -0.00017 -0.00094 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00001 0.00003 0.00003 0.00001 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00002 0.00005 0.00006 0.00002 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00001 0.00002 0.00002 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00009 0.00025 0.00017 0.00008 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00005 0.00000 -0.00013 0.00000 54 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 55 2PY 0.00000 -0.00013 0.00000 -0.00027 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 57 3S 0.00012 -0.00075 0.00000 -0.00063 0.00000 58 3PX 0.00000 0.00000 -0.00078 0.00000 0.00000 59 3PY 0.00017 -0.00016 0.00000 0.00301 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00002 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 0.00003 0.00000 0.00008 0.00000 69 9 C 1S 0.00000 -0.00012 0.00000 -0.00013 -0.00091 70 2S -0.00013 0.00326 0.00011 0.00256 0.01933 71 2PX 0.00000 0.00007 0.00050 0.00004 0.00035 72 2PY -0.00010 0.00236 0.00006 -0.00070 0.00991 73 2PZ -0.00094 0.02109 0.00036 0.00986 0.05980 74 3S 0.00063 0.00252 0.00023 0.00561 0.02730 75 3PX 0.00000 0.00004 0.00120 0.00002 0.00026 76 3PY -0.00022 0.00198 0.00009 0.00006 0.00641 77 3PZ -0.00064 0.01612 0.00000 0.00566 0.02755 78 4XX 0.00000 -0.00023 0.00000 -0.00003 -0.00056 79 4YY 0.00000 -0.00017 0.00000 -0.00001 -0.00042 80 4ZZ -0.00007 0.00193 0.00005 0.00092 0.00137 81 4XY 0.00000 0.00000 0.00005 0.00000 0.00001 82 4XZ 0.00000 0.00002 0.00099 0.00001 0.00003 83 4YZ -0.00003 0.00061 0.00001 0.00016 0.00121 84 10 H 1S 0.00000 -0.00014 -0.00007 0.00000 -0.00041 85 2S 0.00014 -0.00251 -0.00117 -0.00002 -0.00596 86 11 H 1S 0.00000 -0.00013 -0.00011 0.00000 -0.00036 87 2S 0.00016 -0.00282 -0.00274 -0.00003 -0.00481 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00003 0.00000 -0.00009 -0.00005 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 -0.00012 0.00000 -0.00029 -0.00022 92 2PZ 0.00000 -0.00006 0.00000 -0.00006 -0.00007 93 3S -0.00001 -0.00067 -0.00002 -0.00320 -0.00056 94 3PX 0.00000 0.00000 -0.00022 -0.00001 0.00000 95 3PY 0.00007 -0.00183 -0.00001 -0.00407 -0.00221 96 3PZ 0.00000 -0.00081 0.00000 -0.00057 -0.00049 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00001 0.00000 0.00003 0.00004 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00009 0.00001 0.00014 0.00016 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00008 0.00006 0.00012 0.00012 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00003 0.00015 0.00002 0.00000 113 3PX 0.00000 0.00002 0.00006 0.00000 -0.00001 114 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 115 3PZ 0.00000 0.00001 0.00005 0.00001 0.00003 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 C 1S 0.00000 -0.00014 -0.00074 -0.00013 -0.00026 123 2S -0.00015 0.00361 0.01636 0.00259 0.00620 124 2PX -0.00062 0.01282 0.02418 0.00724 0.01616 125 2PY -0.00012 0.00261 0.00848 -0.00075 0.00307 126 2PZ -0.00033 0.00689 0.01975 0.00302 0.00168 127 3S 0.00087 0.00421 0.02068 0.00535 0.00282 128 3PX 0.00004 0.00380 0.00413 0.00360 0.01039 129 3PY -0.00021 0.00123 0.00516 0.00112 0.00267 130 3PZ -0.00008 0.00596 0.01143 0.00177 -0.00111 131 4XX -0.00004 0.00097 -0.00051 0.00050 0.00128 132 4YY 0.00000 -0.00020 -0.00036 -0.00001 -0.00014 133 4ZZ 0.00000 -0.00012 -0.00010 0.00005 -0.00030 134 4XY -0.00002 0.00041 0.00056 0.00013 0.00038 135 4XZ -0.00005 0.00104 0.00161 0.00044 0.00002 136 4YZ -0.00001 0.00016 0.00028 0.00006 0.00002 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 139 2PX 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 140 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 141 2PZ 0.00000 -0.00002 -0.00004 -0.00002 0.00000 142 3S -0.00002 -0.00116 -0.00075 -0.00358 0.00056 143 3PX 0.00000 -0.00030 -0.00002 -0.00022 -0.00024 144 3PY 0.00006 -0.00205 -0.00145 -0.00400 -0.00028 145 3PZ -0.00001 -0.00028 -0.00020 -0.00019 -0.00022 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 154 19 H 1S 0.00000 -0.00015 -0.00022 0.00000 -0.00042 155 2S 0.00021 -0.00278 -0.00302 -0.00001 -0.00676 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00008 0.00010 0.00014 0.00014 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 167 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 177 2PX 0.00000 -0.00003 -0.00020 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 180 3S 0.00001 -0.00047 -0.00202 0.00000 0.00006 181 3PX 0.00005 -0.00163 -0.00558 -0.00006 -0.00004 182 3PY 0.00000 -0.00003 -0.00005 -0.00006 -0.00001 183 3PZ 0.00001 -0.00012 -0.00042 -0.00001 0.00031 184 4XX 0.00000 0.00001 0.00009 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.04019 0.00006 0.05107 0.00004 -0.00104 17 2S 0.02262 0.00006 0.04846 0.00004 -0.00253 18 3 C 1S -0.00033 -0.00109 -0.00053 -0.00028 -0.00005 19 2S 0.00593 0.01266 0.00510 0.00354 0.00114 20 2PX 0.02106 0.00601 0.00617 0.00645 -0.00054 21 2PY 0.00301 0.00895 -0.00112 0.00235 0.00084 22 2PZ 0.00578 0.00773 0.00172 -0.00121 0.00100 23 3S -0.02555 0.01244 0.00422 -0.00179 0.00198 24 3PX 0.00346 -0.00137 0.00199 0.00111 -0.00064 25 3PY -0.00083 0.00771 0.00106 0.00222 0.00057 26 3PZ 0.00154 0.00453 0.00072 -0.00110 0.00125 27 4XX 0.00165 -0.00021 0.00058 0.00069 0.00005 28 4YY -0.00058 -0.00057 -0.00044 -0.00018 -0.00004 29 4ZZ -0.00022 0.00029 -0.00014 -0.00034 -0.00004 30 4XY 0.00052 0.00011 0.00004 0.00015 -0.00001 31 4XZ 0.00021 0.00006 0.00007 0.00013 0.00002 32 4YZ 0.00010 0.00014 0.00004 0.00005 -0.00007 33 4 H 1S -0.00267 -0.00306 -0.00001 -0.00071 0.00003 34 2S -0.00980 -0.01162 -0.00001 -0.00320 0.00022 35 5 C 1S 0.00002 0.00009 0.00005 0.00003 0.00000 36 2S -0.00078 -0.00144 -0.00124 -0.00045 0.00000 37 2PX -0.00164 -0.00024 -0.00059 -0.00075 -0.00001 38 2PY -0.00121 -0.00306 0.00013 -0.00075 -0.00001 39 2PZ -0.00008 -0.00047 0.00033 -0.00044 0.00002 40 3S -0.00352 0.00070 -0.00969 0.00009 -0.00009 41 3PX -0.00314 -0.00010 -0.00180 -0.00083 -0.00014 42 3PY -0.00119 -0.00149 -0.00162 0.00062 -0.00010 43 3PZ 0.00052 -0.00040 0.00067 -0.00312 0.00024 44 4XX 0.00001 0.00007 0.00003 0.00002 0.00000 45 4YY 0.00006 0.00005 0.00008 0.00001 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 47 4XY 0.00017 0.00006 0.00015 0.00006 0.00000 48 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 49 4YZ 0.00005 0.00007 0.00004 -0.00002 0.00000 50 6 H 1S 0.00008 0.00015 0.00004 0.00004 0.00000 51 2S 0.00125 0.00184 0.00093 0.00059 0.00001 52 7 C 1S 0.00012 0.00000 0.00017 0.00000 0.00000 53 2S -0.00075 0.00000 -0.00016 0.00000 0.00000 54 2PX 0.00000 -0.00078 0.00000 0.00000 0.00000 55 2PY -0.00063 0.00000 0.00301 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 57 3S -0.00207 0.00000 0.00293 0.00000 -0.00003 58 3PX 0.00000 -0.00264 0.00000 0.00000 0.00000 59 3PY 0.00293 0.00000 0.01072 0.00000 -0.00008 60 3PZ 0.00000 0.00000 0.00000 -0.00153 0.00000 61 4XX -0.00003 0.00000 -0.00008 0.00000 0.00000 62 4YY 0.00001 0.00000 -0.00007 0.00000 0.00000 63 4ZZ -0.00001 0.00000 -0.00005 0.00000 0.00000 64 4XY 0.00000 -0.00005 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 -0.00005 0.00000 67 8 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 68 2S 0.00020 0.00000 -0.00026 0.00000 0.00000 69 9 C 1S -0.00007 -0.00001 -0.00035 -0.00113 0.00000 70 2S 0.00229 0.00005 0.00281 0.01501 -0.00024 71 2PX -0.00007 0.00285 -0.00002 0.00034 0.00000 72 2PY 0.00181 0.00004 -0.00164 0.00727 -0.00002 73 2PZ 0.02078 0.00013 0.00296 0.02281 -0.00062 74 3S -0.01106 0.00011 0.00337 0.02165 -0.00091 75 3PX -0.00018 0.00375 -0.00002 0.00031 -0.00001 76 3PY 0.00260 0.00007 -0.00248 0.00545 -0.00019 77 3PZ -0.00023 -0.00008 -0.00065 0.00966 -0.00112 78 4XX -0.00091 -0.00001 0.00001 -0.00106 0.00001 79 4YY -0.00036 0.00000 -0.00029 -0.00064 0.00000 80 4ZZ 0.00262 0.00002 0.00048 0.00096 -0.00001 81 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 82 4XZ 0.00001 0.00049 0.00000 0.00001 0.00000 83 4YZ 0.00026 0.00000 0.00033 0.00022 -0.00001 84 10 H 1S -0.00181 0.00006 0.00006 -0.00257 0.00000 85 2S -0.00648 -0.00098 0.00010 -0.00928 0.00016 86 11 H 1S -0.00123 0.00007 0.00007 -0.00310 0.00001 87 2S -0.00921 -0.00259 -0.00002 -0.00718 0.00028 88 12 C 1S 0.00002 0.00000 0.00007 0.00004 0.00000 89 2S -0.00027 0.00000 -0.00095 -0.00072 0.00000 90 2PX 0.00001 -0.00044 0.00000 -0.00002 0.00000 91 2PY -0.00105 -0.00002 -0.00103 -0.00264 0.00000 92 2PZ 0.00042 0.00000 0.00224 -0.00064 0.00000 93 3S -0.00149 -0.00002 -0.00686 -0.00185 -0.00008 94 3PX 0.00004 -0.00155 0.00001 -0.00004 0.00000 95 3PY -0.00296 -0.00004 -0.00365 -0.00542 -0.00007 96 3PZ 0.00124 0.00001 0.00289 -0.00067 -0.00005 97 4XX 0.00000 0.00000 -0.00007 0.00007 0.00000 98 4YY 0.00001 0.00000 0.00003 -0.00002 0.00000 99 4ZZ 0.00001 0.00000 0.00011 -0.00003 0.00000 100 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00005 0.00000 0.00004 0.00012 0.00000 103 13 H 1S 0.00001 -0.00003 -0.00008 0.00013 0.00000 104 2S 0.00036 -0.00009 -0.00001 0.00093 0.00000 105 14 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 106 2S 0.00020 0.00001 -0.00016 0.00105 0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00003 0.00003 -0.00002 -0.00001 0.00000 109 2PX 0.00014 0.00000 0.00001 -0.00005 0.00000 110 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 111 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 112 3S 0.00023 0.00050 -0.00004 -0.00006 0.00000 113 3PX -0.00006 -0.00005 -0.00031 -0.00012 -0.00001 114 3PY -0.00046 0.00022 0.00000 0.00002 -0.00001 115 3PZ 0.00019 0.00018 0.00007 0.00035 0.00000 116 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 117 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 119 4XY -0.00001 -0.00002 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 C 1S 0.00029 -0.00043 -0.00011 -0.00048 -0.00003 123 2S 0.00342 0.01007 0.00253 0.00592 0.00088 124 2PX 0.01643 0.00618 0.00450 0.00983 -0.00013 125 2PY 0.00295 0.00562 -0.00121 0.00324 0.00044 126 2PZ 0.01301 0.01121 0.00284 -0.00312 0.00081 127 3S -0.01247 0.00918 0.00187 0.00082 0.00149 128 3PX -0.00511 -0.00099 0.00088 0.00592 0.00040 129 3PY 0.00221 0.00480 -0.00090 0.00306 0.00032 130 3PZ 0.00689 0.00748 0.00096 -0.00239 0.00057 131 4XX 0.00407 -0.00026 0.00099 0.00150 0.00004 132 4YY -0.00077 -0.00034 -0.00031 -0.00043 -0.00004 133 4ZZ -0.00212 -0.00017 -0.00054 -0.00073 -0.00002 134 4XY 0.00022 0.00004 0.00023 0.00014 -0.00003 135 4XZ 0.00091 0.00018 0.00020 -0.00006 -0.00008 136 4YZ 0.00011 0.00012 0.00007 0.00000 0.00000 137 17 C 1S 0.00001 0.00003 0.00003 0.00002 0.00000 138 2S -0.00068 -0.00073 -0.00102 -0.00035 0.00000 139 2PX 0.00020 -0.00013 0.00095 -0.00020 0.00000 140 2PY -0.00193 -0.00168 -0.00096 -0.00144 -0.00001 141 2PZ -0.00034 -0.00070 0.00041 0.00001 0.00000 142 3S -0.00200 -0.00096 -0.00490 0.00077 0.00004 143 3PX -0.00126 0.00002 -0.00048 -0.00077 -0.00002 144 3PY -0.00616 -0.00213 -0.00342 -0.00194 -0.00024 145 3PZ -0.00078 -0.00106 0.00039 -0.00087 0.00004 146 4XX -0.00003 0.00002 0.00004 0.00003 0.00000 147 4YY 0.00001 -0.00007 0.00002 -0.00004 0.00000 148 4ZZ 0.00003 0.00005 -0.00004 0.00002 0.00000 149 4XY 0.00005 0.00003 0.00009 0.00004 0.00000 150 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 151 4YZ 0.00006 0.00007 0.00005 -0.00002 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00021 -0.00012 -0.00009 0.00000 0.00000 154 19 H 1S -0.00493 -0.00206 -0.00019 -0.00281 0.00000 155 2S -0.02147 -0.00591 -0.00056 -0.01278 -0.00012 156 20 H 1S 0.00007 0.00011 -0.00004 0.00008 0.00000 157 2S 0.00085 0.00083 0.00003 0.00088 0.00001 158 21 H 1S 0.00006 0.00000 0.00005 -0.00002 0.00000 159 2S 0.00180 0.00033 0.00087 -0.00049 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 162 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 163 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 164 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 165 3S -0.00045 -0.00013 -0.00030 -0.00006 0.00000 166 3PX -0.00017 0.00021 -0.00052 0.00001 0.00000 167 3PY -0.00023 0.00057 -0.00007 0.00003 0.00000 168 3PZ -0.00002 -0.00001 -0.00006 0.00008 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 172 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 176 2S 0.00037 0.00047 0.00010 -0.00006 0.00000 177 2PX -0.00311 -0.00311 -0.00023 -0.00019 0.00002 178 2PY -0.00008 0.00014 -0.00009 -0.00001 0.00000 179 2PZ -0.00049 -0.00014 -0.00004 0.00064 0.00000 180 3S 0.00022 -0.00002 0.00035 -0.00020 0.00004 181 3PX -0.01733 -0.01125 -0.00090 -0.00063 0.00061 182 3PY -0.00038 0.00047 -0.00037 -0.00006 -0.00001 183 3PZ -0.00263 -0.00074 -0.00016 0.00380 0.00002 184 4XX -0.00007 0.00039 0.00000 0.00001 0.00001 185 4YY 0.00012 -0.00014 0.00000 0.00002 0.00000 186 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 187 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 188 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 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 H 1S 0.00772 -0.00109 0.00001 0.00000 0.00001 17 2S 0.00694 -0.00278 0.00000 0.00000 0.00000 18 3 C 1S 0.00000 0.00000 -0.00004 -0.00005 -0.00001 19 2S -0.00021 -0.00019 0.00077 0.00086 0.00023 20 2PX -0.00021 -0.00012 0.00091 0.00108 0.00059 21 2PY -0.00009 0.00002 0.00001 0.00053 0.00000 22 2PZ -0.00006 -0.00010 0.00056 0.00000 0.00000 23 3S -0.00141 0.00029 0.00036 0.00046 0.00009 24 3PX -0.00051 0.00068 0.00007 0.00014 0.00011 25 3PY -0.00017 -0.00019 -0.00002 0.00018 -0.00002 26 3PZ -0.00015 -0.00063 0.00012 0.00021 0.00004 27 4XX -0.00008 0.00000 -0.00005 -0.00001 0.00001 28 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 29 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 30 4XY 0.00000 -0.00006 0.00000 0.00000 0.00000 31 4XZ -0.00004 0.00000 0.00002 0.00001 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 33 4 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 34 2S -0.00021 0.00020 0.00000 -0.00005 0.00000 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00002 0.00000 0.00001 0.00000 0.00000 37 2PX 0.00002 0.00001 0.00000 0.00001 0.00001 38 2PY 0.00008 -0.00001 0.00008 0.00000 0.00002 39 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 40 3S 0.00042 -0.00008 0.00007 0.00000 0.00003 41 3PX 0.00006 0.00017 0.00001 0.00001 0.00003 42 3PY 0.00051 -0.00018 0.00011 0.00001 0.00003 43 3PZ 0.00001 -0.00012 0.00003 0.00005 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00002 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 0.00002 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 59 3PY -0.00007 -0.00005 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 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 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00003 70 2S -0.00022 0.00203 0.00000 0.00002 0.00057 71 2PX 0.00000 0.00004 0.00004 0.00103 0.00001 72 2PY -0.00001 0.00101 0.00000 0.00001 0.00017 73 2PZ -0.00029 0.00094 0.00001 0.00003 0.00131 74 3S -0.00125 0.00358 0.00000 0.00002 0.00036 75 3PX 0.00000 0.00002 0.00004 0.00068 0.00000 76 3PY -0.00023 0.00076 0.00000 0.00000 0.00022 77 3PZ -0.00073 0.00106 0.00000 0.00001 0.00026 78 4XX 0.00000 0.00001 0.00000 0.00000 -0.00002 79 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 80 4ZZ -0.00006 0.00001 0.00000 0.00000 -0.00001 81 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 82 4XZ 0.00000 -0.00001 0.00002 -0.00013 0.00000 83 4YZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 84 10 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 85 2S -0.00015 0.00020 0.00000 0.00022 -0.00002 86 11 H 1S 0.00000 0.00004 0.00000 0.00006 0.00000 87 2S -0.00011 0.00000 0.00000 0.00027 -0.00002 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00001 0.00000 0.00000 0.00000 0.00001 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00005 -0.00001 0.00000 0.00000 0.00006 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 93 3S 0.00026 -0.00003 0.00000 0.00000 0.00007 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00052 -0.00031 0.00000 0.00000 0.00019 96 3PZ 0.00001 0.00003 0.00000 0.00000 0.00002 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 123 2S -0.00021 -0.00001 0.00044 0.00112 0.00018 124 2PX -0.00042 -0.00012 0.00050 0.00113 0.00036 125 2PY -0.00001 0.00014 0.00011 0.00050 0.00005 126 2PZ -0.00005 -0.00024 0.00050 0.00007 0.00005 127 3S -0.00105 0.00022 0.00026 0.00070 0.00007 128 3PX -0.00080 0.00014 0.00004 0.00011 0.00011 129 3PY -0.00017 -0.00001 0.00013 0.00016 0.00004 130 3PZ -0.00021 -0.00039 0.00013 -0.00004 0.00000 131 4XX -0.00002 -0.00006 -0.00003 -0.00008 0.00002 132 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 133 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 134 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 135 4XZ -0.00001 0.00000 0.00005 0.00004 0.00000 136 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00029 -0.00015 0.00004 0.00000 0.00003 143 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 144 3PY 0.00047 -0.00007 0.00011 -0.00002 0.00005 145 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 155 2S -0.00018 0.00070 -0.00001 0.00002 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00002 0.00001 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 181 3PX -0.00004 -0.00003 -0.00002 -0.00003 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21819 17 2S 0.11516 0.16159 18 3 C 1S 0.00000 0.00011 2.05399 19 2S -0.00011 -0.00172 -0.01374 0.32469 20 2PX -0.00013 -0.00167 0.00000 0.00000 0.38944 21 2PY -0.00035 -0.00496 0.00000 0.00000 0.00000 22 2PZ -0.00004 -0.00050 0.00000 0.00000 0.00000 23 3S -0.00424 -0.01393 -0.03163 0.21601 0.00000 24 3PX -0.00169 -0.00405 0.00000 0.00000 0.08855 25 3PY 0.00025 -0.00097 0.00000 0.00000 0.00000 26 3PZ -0.00050 -0.00126 0.00000 0.00000 0.00000 27 4XX -0.00001 -0.00037 -0.00137 -0.00191 0.00000 28 4YY 0.00006 0.00069 -0.00138 -0.00115 0.00000 29 4ZZ 0.00000 -0.00007 -0.00099 -0.00898 0.00000 30 4XY 0.00004 0.00013 0.00000 0.00000 0.00000 31 4XZ -0.00001 -0.00005 0.00000 0.00000 0.00000 32 4YZ 0.00001 0.00003 0.00000 0.00000 0.00000 33 4 H 1S -0.00001 -0.00074 -0.00206 0.03202 0.05313 34 2S -0.00087 -0.00427 -0.00148 0.01443 0.03449 35 5 C 1S 0.00000 0.00000 0.00000 -0.00078 0.00000 36 2S 0.00000 0.00013 -0.00078 0.01375 0.00000 37 2PX 0.00000 0.00003 0.00000 0.00000 0.01022 38 2PY 0.00000 0.00044 -0.00373 0.04897 0.00000 39 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 40 3S 0.00017 0.00210 0.00004 0.00988 0.00000 41 3PX 0.00002 0.00014 0.00000 0.00000 0.01661 42 3PY 0.00035 0.00336 -0.00157 0.02385 0.00000 43 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00000 -0.00071 0.00000 45 4YY 0.00000 -0.00001 -0.00033 0.00363 0.00000 46 4ZZ 0.00000 0.00000 0.00000 -0.00053 0.00000 47 4XY 0.00000 -0.00001 0.00000 0.00000 0.00269 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 -0.00020 -0.00011 51 2S 0.00000 -0.00013 0.00022 -0.00291 -0.00195 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00003 0.00000 -0.00009 -0.00007 54 2PX 0.00000 0.00000 0.00000 -0.00015 -0.00002 55 2PY 0.00000 0.00008 0.00000 -0.00023 -0.00007 56 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00008 57 3S 0.00000 0.00020 0.00002 -0.00078 -0.00164 58 3PX 0.00000 0.00000 0.00009 -0.00144 -0.00024 59 3PY -0.00006 -0.00026 0.00005 -0.00124 -0.00059 60 3PZ 0.00000 0.00000 0.00003 -0.00045 -0.00075 61 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 62 4YY 0.00000 0.00000 0.00000 0.00002 0.00002 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 64 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00013 0.00003 69 9 C 1S 0.00000 0.00011 0.00000 0.00000 0.00000 70 2S -0.00011 -0.00184 0.00000 -0.00004 -0.00004 71 2PX 0.00000 -0.00003 0.00000 -0.00008 -0.00004 72 2PY -0.00026 -0.00404 0.00000 0.00000 0.00000 73 2PZ -0.00021 -0.00342 0.00000 -0.00016 -0.00026 74 3S -0.00331 -0.01200 0.00006 -0.00084 -0.00026 75 3PX -0.00001 -0.00002 0.00007 -0.00074 -0.00010 76 3PY -0.00080 -0.00500 0.00000 0.00004 0.00001 77 3PZ -0.00233 -0.00776 0.00014 -0.00200 -0.00254 78 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 79 4YY 0.00004 0.00064 0.00000 0.00000 0.00000 80 4ZZ -0.00001 -0.00038 0.00000 0.00000 0.00001 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00002 0.00003 83 4YZ 0.00005 0.00015 0.00000 0.00000 0.00000 84 10 H 1S -0.00001 -0.00037 0.00000 0.00000 0.00000 85 2S -0.00044 -0.00157 0.00001 -0.00027 -0.00012 86 11 H 1S -0.00001 -0.00028 0.00000 0.00000 0.00000 87 2S -0.00033 -0.00059 0.00000 0.00013 0.00016 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00007 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00031 0.00000 0.00000 -0.00001 92 2PZ 0.00000 0.00005 0.00000 -0.00001 0.00002 93 3S 0.00008 0.00119 0.00001 -0.00030 0.00014 94 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00001 95 3PY 0.00025 0.00300 0.00001 -0.00022 -0.00048 96 3PZ 0.00001 0.00021 0.00002 -0.00028 0.00028 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00013 0.00000 0.00000 -0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00016 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.00012 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00014 0.00000 0.00000 0.00000 123 2S -0.00011 -0.00200 0.00000 -0.00006 -0.00029 124 2PX -0.00021 -0.00249 0.00000 -0.00019 -0.00039 125 2PY -0.00026 -0.00462 0.00000 0.00000 0.00001 126 2PZ -0.00003 -0.00064 0.00000 0.00000 -0.00002 127 3S -0.00299 -0.01125 0.00007 -0.00132 -0.00503 128 3PX -0.00212 -0.00504 0.00016 -0.00108 0.00058 129 3PY -0.00011 -0.00320 0.00000 0.00005 0.00017 130 3PZ -0.00057 -0.00202 0.00000 -0.00008 -0.00036 131 4XX 0.00000 -0.00021 0.00000 0.00003 0.00020 132 4YY 0.00005 0.00077 0.00000 0.00000 -0.00001 133 4ZZ -0.00001 -0.00024 0.00000 0.00000 -0.00001 134 4XY 0.00004 0.00010 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 136 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00007 0.00000 0.00000 -0.00003 139 2PX 0.00000 0.00002 0.00000 -0.00001 -0.00007 140 2PY 0.00000 0.00035 0.00000 -0.00001 -0.00001 141 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 142 3S 0.00009 0.00160 0.00001 -0.00024 -0.00104 143 3PX 0.00000 0.00001 0.00001 -0.00033 -0.00035 144 3PY 0.00023 0.00306 0.00001 -0.00027 0.00004 145 3PZ 0.00000 0.00006 0.00000 -0.00001 -0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00001 -0.00072 0.00000 0.00000 -0.00001 155 2S -0.00067 -0.00360 0.00000 -0.00016 -0.00034 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00016 0.00000 -0.00001 0.00012 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00007 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00001 0.00000 0.00000 0.00000 166 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 167 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 176 2S 0.00000 0.00013 0.00000 0.00000 0.00000 177 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00001 0.00134 0.00000 0.00000 0.00002 181 3PX -0.00012 -0.00107 0.00000 0.00001 0.00005 182 3PY -0.00003 0.00072 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2PY 0.42584 22 2PZ 0.00000 0.35073 23 3S 0.00000 0.00000 0.27551 24 3PX 0.00000 0.00000 0.00000 0.07833 25 3PY 0.07830 0.00000 0.00000 0.00000 0.05822 26 3PZ 0.00000 0.12218 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00028 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.00160 0.00000 0.00000 29 4ZZ 0.00000 0.00000 -0.00539 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.03093 0.01355 0.04354 0.02348 0.01319 34 2S 0.01921 0.00870 0.03185 0.02284 0.00964 35 5 C 1S -0.00373 0.00000 0.00004 0.00000 -0.00157 36 2S 0.04897 0.00000 0.00988 0.00000 0.02385 37 2PX 0.00000 0.00000 0.00000 0.01661 0.00000 38 2PY 0.10531 0.00000 0.03267 0.00000 0.01501 39 2PZ 0.00000 0.03041 0.00000 0.00000 0.00000 40 3S 0.03267 0.00000 -0.01182 0.00000 0.00993 41 3PX 0.00000 0.00000 0.00000 0.02635 0.00000 42 3PY 0.01501 0.00000 0.00993 0.00000 0.00081 43 3PZ 0.00000 0.04432 0.00000 0.00000 0.00000 44 4XX -0.00161 0.00000 -0.00187 0.00000 -0.00162 45 4YY 0.00206 0.00000 0.00373 0.00000 0.00071 46 4ZZ -0.00117 0.00000 -0.00103 0.00000 -0.00100 47 4XY 0.00000 0.00000 0.00000 0.00087 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00270 0.00000 0.00000 0.00000 50 6 H 1S -0.00061 -0.00003 -0.00326 -0.00020 -0.00352 51 2S -0.00807 -0.00047 -0.01125 -0.00174 -0.01326 52 7 C 1S 0.00000 0.00000 -0.00002 -0.00006 0.00003 53 2S -0.00026 -0.00002 -0.00152 -0.00045 -0.00223 54 2PX -0.00033 -0.00007 0.00037 0.00031 0.00004 55 2PY -0.00048 -0.00002 -0.00555 -0.00073 -0.00460 56 2PZ -0.00008 -0.00001 0.00026 -0.00012 0.00056 57 3S -0.00121 -0.00008 -0.00352 -0.00314 -0.00119 58 3PX -0.00306 -0.00047 0.00070 -0.00010 -0.00149 59 3PY 0.00013 0.00033 -0.00969 -0.00180 -0.00162 60 3PZ -0.00075 -0.00044 0.00009 -0.00083 0.00062 61 4XX -0.00001 0.00002 -0.00009 -0.00014 -0.00010 62 4YY 0.00008 0.00000 0.00042 0.00006 0.00051 63 4ZZ -0.00001 0.00000 -0.00008 0.00017 -0.00018 64 4XY 0.00008 0.00001 0.00007 0.00001 0.00011 65 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 66 4YZ 0.00002 0.00000 0.00003 0.00003 0.00003 67 8 H 1S 0.00000 0.00000 0.00017 0.00002 0.00035 68 2S 0.00044 0.00001 0.00210 0.00014 0.00336 69 9 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 70 2S 0.00000 -0.00017 -0.00027 0.00000 -0.00006 71 2PX 0.00000 -0.00010 -0.00093 -0.00025 -0.00009 72 2PY 0.00000 0.00000 -0.00001 -0.00003 0.00005 73 2PZ 0.00000 -0.00014 -0.00015 -0.00019 -0.00023 74 3S 0.00000 -0.00334 0.00182 0.00182 -0.00019 75 3PX -0.00005 0.00024 -0.00212 -0.00004 -0.00016 76 3PY 0.00000 0.00015 0.00013 -0.00005 0.00041 77 3PZ 0.00002 -0.00100 0.00207 -0.00002 -0.00029 78 4XX 0.00000 0.00001 0.00007 0.00001 0.00001 79 4YY 0.00000 -0.00001 -0.00007 -0.00002 0.00000 80 4ZZ 0.00000 0.00002 0.00003 0.00005 -0.00001 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00007 0.00012 0.00004 0.00001 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 84 10 H 1S 0.00000 -0.00002 -0.00030 -0.00006 -0.00003 85 2S 0.00001 -0.00027 -0.00198 -0.00055 -0.00005 86 11 H 1S 0.00000 0.00000 0.00005 0.00008 0.00003 87 2S 0.00002 0.00028 0.00103 0.00083 0.00035 88 12 C 1S 0.00000 0.00000 0.00001 -0.00001 0.00001 89 2S 0.00000 -0.00003 -0.00031 0.00016 -0.00025 90 2PX 0.00000 -0.00002 -0.00002 0.00009 -0.00022 91 2PY 0.00000 0.00000 -0.00023 -0.00032 0.00006 92 2PZ -0.00001 -0.00008 -0.00110 0.00006 -0.00095 93 3S -0.00015 -0.00144 -0.00272 0.00112 -0.00154 94 3PX 0.00011 -0.00019 -0.00011 0.00001 -0.00019 95 3PY 0.00005 0.00035 -0.00155 -0.00146 0.00000 96 3PZ -0.00044 -0.00113 -0.00378 0.00017 -0.00244 97 4XX 0.00000 0.00000 0.00003 0.00000 0.00002 98 4YY 0.00000 0.00000 0.00002 0.00001 0.00003 99 4ZZ 0.00000 0.00000 -0.00005 0.00000 -0.00007 100 4XY 0.00000 0.00000 -0.00001 -0.00001 0.00001 101 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 103 13 H 1S 0.00000 0.00000 0.00006 0.00002 -0.00001 104 2S -0.00004 0.00016 0.00060 0.00004 -0.00010 105 14 H 1S 0.00000 0.00000 0.00001 -0.00001 0.00001 106 2S 0.00000 0.00005 0.00012 -0.00032 0.00025 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 -0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00002 -0.00003 0.00001 113 3PX 0.00000 0.00000 -0.00001 -0.00001 0.00002 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 115 3PZ 0.00000 0.00000 -0.00002 -0.00005 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 C 1S 0.00000 0.00000 0.00008 0.00031 0.00001 123 2S 0.00000 0.00000 -0.00153 -0.00486 -0.00008 124 2PX 0.00000 0.00001 -0.00110 -0.00250 -0.00022 125 2PY 0.00000 0.00000 0.00003 0.00007 -0.00019 126 2PZ 0.00000 -0.00003 -0.00009 -0.00020 0.00000 127 3S -0.00002 -0.00013 -0.00176 -0.01508 -0.00035 128 3PX 0.00001 0.00021 0.00010 0.00099 -0.00008 129 3PY -0.00012 0.00001 0.00019 0.00029 0.00000 130 3PZ 0.00001 -0.00023 -0.00008 -0.00045 -0.00001 131 4XX 0.00000 0.00000 -0.00003 0.00047 0.00002 132 4YY 0.00000 0.00000 -0.00002 -0.00010 0.00000 133 4ZZ 0.00000 0.00000 0.00007 -0.00003 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00001 -0.00005 135 4XZ 0.00000 0.00000 -0.00001 -0.00003 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00001 0.00003 0.00001 138 2S 0.00000 0.00000 -0.00013 -0.00074 -0.00020 139 2PX -0.00002 -0.00001 -0.00110 -0.00189 -0.00073 140 2PY 0.00000 0.00000 -0.00008 0.00003 0.00001 141 2PZ 0.00000 0.00000 -0.00003 -0.00007 -0.00001 142 3S -0.00021 -0.00009 -0.00229 -0.00419 -0.00226 143 3PX -0.00026 0.00002 -0.00084 -0.00038 -0.00098 144 3PY 0.00002 0.00008 -0.00059 0.00157 -0.00009 145 3PZ -0.00004 0.00016 -0.00015 -0.00016 -0.00012 146 4XX 0.00000 0.00000 0.00000 0.00015 0.00000 147 4YY 0.00000 0.00000 0.00001 -0.00009 0.00002 148 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 149 4XY 0.00000 0.00000 -0.00001 0.00001 0.00001 150 4XZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00001 0.00000 154 19 H 1S 0.00000 -0.00001 0.00009 -0.00024 -0.00002 155 2S 0.00006 0.00005 0.00184 0.00161 0.00014 156 20 H 1S 0.00000 0.00000 0.00003 0.00003 -0.00002 157 2S -0.00005 0.00009 0.00016 0.00085 -0.00030 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00004 -0.00006 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00003 0.00010 0.00002 166 3PX 0.00000 0.00000 0.00011 0.00029 0.00007 167 3PY 0.00000 0.00000 0.00006 0.00015 0.00001 168 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00003 0.00008 0.00001 178 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 179 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 180 3S 0.00000 0.00000 0.00009 0.00053 0.00006 181 3PX 0.00000 0.00000 0.00050 0.00131 0.00016 182 3PY 0.00000 0.00000 -0.00007 -0.00011 -0.00001 183 3PZ 0.00000 0.00000 -0.00008 -0.00013 -0.00001 184 4XX 0.00000 0.00000 0.00000 -0.00001 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 26 27 28 29 30 26 3PZ 0.14297 27 4XX 0.00000 0.00099 28 4YY 0.00000 -0.00013 0.00088 29 4ZZ 0.00000 0.00009 0.00000 0.00081 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00146 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00594 0.00144 -0.00054 -0.00053 0.00309 34 2S 0.00557 0.00190 -0.00079 -0.00010 0.00068 35 5 C 1S 0.00000 0.00000 -0.00033 0.00000 0.00000 36 2S 0.00000 -0.00071 0.00363 -0.00053 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00269 38 2PY 0.00000 -0.00161 0.00206 -0.00117 0.00000 39 2PZ 0.04432 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 -0.00187 0.00373 -0.00103 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00087 42 3PY 0.00000 -0.00162 0.00071 -0.00100 0.00000 43 3PZ 0.07346 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00003 -0.00002 0.00001 0.00000 45 4YY 0.00000 -0.00002 -0.00004 -0.00006 0.00000 46 4ZZ 0.00000 0.00001 -0.00006 0.00003 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 -0.00029 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00146 0.00000 0.00000 0.00000 0.00000 50 6 H 1S -0.00005 0.00000 0.00002 0.00000 0.00007 51 2S -0.00032 0.00022 -0.00018 0.00013 0.00031 52 7 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 53 2S -0.00016 0.00000 0.00001 0.00000 0.00002 54 2PX -0.00021 0.00000 0.00003 0.00000 0.00005 55 2PY -0.00017 0.00000 0.00003 0.00000 0.00006 56 2PZ -0.00094 0.00000 0.00001 0.00000 0.00002 57 3S 0.00052 0.00001 0.00006 0.00000 0.00017 58 3PX -0.00040 0.00007 0.00005 0.00000 0.00006 59 3PY 0.00067 0.00003 0.00008 0.00000 0.00015 60 3PZ -0.00312 0.00002 0.00001 0.00001 0.00006 61 4XX 0.00024 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 63 4ZZ -0.00012 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00005 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 0.00004 0.00000 -0.00001 0.00000 -0.00001 69 9 C 1S 0.00018 0.00000 0.00000 0.00000 0.00000 70 2S -0.00268 0.00000 0.00000 0.00001 0.00000 71 2PX -0.00109 0.00000 0.00000 0.00002 0.00000 72 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 73 2PZ -0.00143 0.00000 0.00000 0.00006 0.00000 74 3S -0.01143 -0.00002 -0.00007 0.00019 0.00000 75 3PX -0.00011 -0.00003 -0.00002 0.00012 0.00000 76 3PY 0.00034 0.00000 0.00000 0.00000 -0.00003 77 3PZ -0.00117 -0.00007 -0.00009 0.00043 -0.00001 78 4XX 0.00018 0.00000 0.00000 0.00000 0.00000 79 4YY -0.00016 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00009 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00024 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00078 0.00000 0.00000 0.00000 0.00000 85 2S -0.00034 0.00002 -0.00001 -0.00002 0.00000 86 11 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 87 2S 0.00211 0.00000 0.00000 -0.00001 0.00000 88 12 C 1S 0.00005 0.00000 0.00000 0.00000 0.00000 89 2S -0.00121 0.00000 0.00000 0.00000 0.00000 90 2PX -0.00048 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00009 0.00000 0.00000 0.00000 0.00000 92 2PZ -0.00204 0.00000 0.00000 0.00000 0.00000 93 3S -0.00716 -0.00001 0.00002 0.00002 0.00000 94 3PX -0.00062 0.00000 0.00000 0.00001 0.00000 95 3PY 0.00147 -0.00003 0.00003 -0.00001 0.00000 96 3PZ -0.00416 0.00000 -0.00002 0.00002 -0.00002 97 4XX 0.00011 0.00000 0.00000 0.00000 0.00000 98 4YY -0.00006 0.00000 0.00000 0.00000 0.00000 99 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00005 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 104 2S 0.00138 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 106 2S 0.00075 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00008 0.00002 0.00000 0.00000 0.00000 124 2PX -0.00006 0.00014 -0.00001 -0.00001 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00023 0.00001 0.00000 0.00000 0.00000 127 3S -0.00070 0.00025 -0.00006 0.00002 0.00000 128 3PX 0.00023 0.00048 -0.00011 -0.00010 0.00000 129 3PY 0.00002 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00045 0.00003 0.00000 0.00000 0.00000 131 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 132 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 133 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00010 0.00000 0.00000 0.00000 0.00000 139 2PX -0.00012 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00019 0.00000 0.00000 0.00000 0.00000 142 3S -0.00046 0.00000 0.00002 -0.00001 -0.00005 143 3PX -0.00002 0.00003 0.00000 0.00000 0.00002 144 3PY 0.00024 -0.00005 0.00003 0.00000 0.00001 145 3PZ 0.00074 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00035 0.00000 0.00000 0.00000 0.00000 155 2S -0.00018 -0.00007 0.00000 0.00005 -0.00001 156 20 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 157 2S 0.00070 0.00001 -0.00001 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00002 0.00000 0.00000 0.00000 0.00000 166 3PX -0.00004 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 168 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 180 3S -0.00004 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00011 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4XZ 0.00054 32 4YZ 0.00000 0.00087 33 4 H 1S 0.00102 0.00080 0.21538 34 2S 0.00016 0.00017 0.11173 0.15412 35 5 C 1S 0.00000 0.00000 0.00000 0.00022 2.05399 36 2S 0.00000 0.00000 -0.00020 -0.00291 -0.01374 37 2PX 0.00000 0.00000 -0.00011 -0.00195 0.00000 38 2PY 0.00000 0.00000 -0.00061 -0.00807 0.00000 39 2PZ 0.00000 0.00270 -0.00003 -0.00047 0.00000 40 3S 0.00000 0.00000 -0.00326 -0.01125 -0.03163 41 3PX 0.00000 0.00000 -0.00020 -0.00174 0.00000 42 3PY 0.00000 0.00000 -0.00352 -0.01326 0.00000 43 3PZ 0.00000 0.00146 -0.00005 -0.00032 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00022 -0.00137 45 4YY 0.00000 0.00000 0.00002 -0.00018 -0.00138 46 4ZZ 0.00000 0.00000 0.00000 0.00013 -0.00099 47 4XY 0.00000 0.00000 0.00007 0.00031 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00005 0.00002 0.00008 0.00000 50 6 H 1S 0.00000 0.00002 -0.00001 -0.00081 -0.00206 51 2S 0.00000 0.00008 -0.00081 -0.00496 -0.00148 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00001 0.00000 0.00009 -0.00017 54 2PX 0.00000 0.00002 0.00000 0.00025 -0.00095 55 2PY 0.00000 0.00002 0.00000 0.00017 -0.00024 56 2PZ 0.00000 0.00000 0.00000 0.00008 -0.00025 57 3S 0.00000 0.00005 0.00008 0.00125 -0.00033 58 3PX 0.00000 0.00007 0.00015 0.00184 -0.00109 59 3PY 0.00001 0.00004 0.00004 0.00093 -0.00053 60 3PZ -0.00001 -0.00002 0.00004 0.00059 -0.00028 61 4XX 0.00000 0.00000 0.00000 0.00001 -0.00005 62 4YY 0.00000 0.00000 0.00000 -0.00002 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 -0.00004 65 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 66 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 -0.00013 0.00011 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00000 0.00007 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00008 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 73 2PZ 0.00007 0.00000 0.00000 0.00029 0.00000 74 3S 0.00006 0.00001 0.00005 0.00076 0.00001 75 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 76 3PY 0.00000 0.00002 0.00001 0.00016 0.00001 77 3PZ 0.00020 0.00001 0.00017 0.00195 0.00002 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 85 2S -0.00001 -0.00001 0.00003 0.00045 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 -0.00018 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 93 3S -0.00001 -0.00003 0.00000 -0.00002 0.00006 94 3PX 0.00000 0.00000 0.00000 -0.00004 0.00007 95 3PY -0.00002 0.00002 0.00000 0.00002 0.00000 96 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00014 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00002 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00009 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00030 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 126 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 127 3S 0.00000 0.00000 0.00008 0.00122 0.00001 128 3PX 0.00001 0.00000 0.00003 0.00058 0.00001 129 3PY 0.00000 0.00000 0.00001 0.00014 0.00001 130 3PZ 0.00001 0.00000 -0.00002 -0.00018 0.00000 131 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 -0.00015 0.00007 143 3PX 0.00000 0.00000 0.00001 0.00010 0.00016 144 3PY 0.00000 0.00000 0.00000 0.00004 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 155 2S -0.00002 0.00000 0.00002 0.00030 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00001 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00004 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 36 37 38 39 40 36 2S 0.32469 37 2PX 0.00000 0.38944 38 2PY 0.00000 0.00000 0.42584 39 2PZ 0.00000 0.00000 0.00000 0.35073 40 3S 0.21601 0.00000 0.00000 0.00000 0.27551 41 3PX 0.00000 0.08855 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.07830 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.12218 0.00000 44 4XX -0.00191 0.00000 0.00000 0.00000 -0.00028 45 4YY -0.00115 0.00000 0.00000 0.00000 -0.00160 46 4ZZ -0.00898 0.00000 0.00000 0.00000 -0.00539 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.03202 0.05313 0.03093 0.01355 0.04354 51 2S 0.01443 0.03449 0.01921 0.00870 0.03185 52 7 C 1S -0.00020 -0.00083 -0.00023 -0.00023 0.00107 53 2S 0.00481 0.01582 0.00478 0.00444 0.00018 54 2PX 0.01895 0.02892 0.01400 0.01445 0.02071 55 2PY 0.00436 0.01089 -0.00065 0.00306 0.00898 56 2PZ 0.00528 0.01434 0.00375 -0.00014 0.00235 57 3S 0.00593 0.02106 0.00301 0.00578 -0.02555 58 3PX 0.01266 0.00601 0.00895 0.00773 0.01244 59 3PY 0.00510 0.00617 -0.00112 0.00172 0.00422 60 3PZ 0.00354 0.00645 0.00235 -0.00121 -0.00179 61 4XX 0.00114 -0.00054 0.00084 0.00100 0.00198 62 4YY -0.00021 -0.00021 -0.00009 -0.00006 -0.00141 63 4ZZ -0.00019 -0.00012 0.00002 -0.00010 0.00029 64 4XY 0.00077 0.00091 0.00001 0.00056 0.00036 65 4XZ 0.00086 0.00108 0.00053 0.00000 0.00046 66 4YZ 0.00023 0.00059 0.00000 0.00000 0.00009 67 8 H 1S -0.00011 -0.00013 -0.00035 -0.00004 -0.00424 68 2S -0.00172 -0.00167 -0.00496 -0.00050 -0.01393 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 70 2S 0.00000 0.00000 0.00000 -0.00003 -0.00031 71 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00002 72 2PY 0.00000 -0.00001 0.00000 0.00000 -0.00023 73 2PZ -0.00001 0.00002 -0.00001 -0.00008 -0.00110 74 3S -0.00030 0.00014 -0.00015 -0.00144 -0.00272 75 3PX -0.00001 -0.00001 0.00011 -0.00019 -0.00011 76 3PY -0.00022 -0.00048 0.00005 0.00035 -0.00155 77 3PZ -0.00028 0.00028 -0.00044 -0.00113 -0.00378 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 80 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00005 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00006 85 2S 0.00001 0.00000 -0.00004 0.00016 0.00060 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 87 2S 0.00000 -0.00003 0.00000 0.00005 0.00012 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00004 89 2S -0.00004 -0.00004 0.00000 -0.00017 -0.00027 90 2PX -0.00008 -0.00004 0.00000 -0.00010 -0.00093 91 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 92 2PZ -0.00016 -0.00026 0.00000 -0.00014 -0.00015 93 3S -0.00084 -0.00026 0.00000 -0.00334 0.00182 94 3PX -0.00074 -0.00010 -0.00005 0.00024 -0.00212 95 3PY 0.00004 0.00001 0.00000 0.00015 0.00013 96 3PZ -0.00200 -0.00254 0.00002 -0.00100 0.00207 97 4XX 0.00000 0.00000 0.00000 0.00001 0.00007 98 4YY 0.00000 0.00000 0.00000 -0.00001 -0.00007 99 4ZZ 0.00000 0.00001 0.00000 0.00002 0.00003 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00002 0.00003 0.00000 0.00007 0.00012 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00030 104 2S -0.00027 -0.00012 0.00001 -0.00027 -0.00198 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 106 2S 0.00013 0.00016 0.00002 0.00028 0.00103 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00000 -0.00003 0.00000 0.00000 -0.00013 124 2PX -0.00001 -0.00007 -0.00002 -0.00001 -0.00110 125 2PY -0.00001 -0.00001 0.00000 0.00000 -0.00008 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 127 3S -0.00024 -0.00104 -0.00021 -0.00009 -0.00229 128 3PX -0.00033 -0.00035 -0.00026 0.00002 -0.00084 129 3PY -0.00027 0.00004 0.00002 0.00008 -0.00059 130 3PZ -0.00001 -0.00002 -0.00004 0.00016 -0.00015 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 135 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00008 138 2S -0.00006 -0.00029 0.00000 0.00000 -0.00153 139 2PX -0.00019 -0.00039 0.00000 0.00001 -0.00110 140 2PY 0.00000 0.00001 0.00000 0.00000 0.00003 141 2PZ 0.00000 -0.00002 0.00000 -0.00003 -0.00009 142 3S -0.00132 -0.00503 -0.00002 -0.00013 -0.00176 143 3PX -0.00108 0.00058 0.00001 0.00021 0.00010 144 3PY 0.00005 0.00017 -0.00012 0.00001 0.00019 145 3PZ -0.00008 -0.00036 0.00001 -0.00023 -0.00008 146 4XX 0.00003 0.00020 0.00000 0.00000 -0.00003 147 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00002 148 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00007 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 150 4XZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 155 2S -0.00001 0.00012 -0.00005 0.00009 0.00016 156 20 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.00009 157 2S -0.00016 -0.00034 0.00006 0.00005 0.00184 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00002 0.00000 0.00000 0.00009 166 3PX 0.00001 0.00005 0.00000 0.00000 0.00050 167 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 168 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00003 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 41 42 43 44 45 41 3PX 0.07833 42 3PY 0.00000 0.05822 43 3PZ 0.00000 0.00000 0.14297 44 4XX 0.00000 0.00000 0.00000 0.00099 45 4YY 0.00000 0.00000 0.00000 -0.00013 0.00088 46 4ZZ 0.00000 0.00000 0.00000 0.00009 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.02348 0.01319 0.00594 0.00144 -0.00054 51 2S 0.02284 0.00964 0.00557 0.00190 -0.00079 52 7 C 1S 0.00027 -0.00026 0.00006 -0.00004 0.00000 53 2S 0.00758 0.00108 0.00220 0.00104 -0.00025 54 2PX 0.00592 0.01066 0.00631 -0.00047 -0.00043 55 2PY 0.00540 0.00085 0.00156 0.00092 -0.00010 56 2PZ 0.00421 0.00323 -0.00022 0.00088 -0.00012 57 3S 0.00346 -0.00083 0.00154 0.00165 -0.00058 58 3PX -0.00137 0.00771 0.00453 -0.00021 -0.00057 59 3PY 0.00199 0.00106 0.00072 0.00058 -0.00044 60 3PZ 0.00111 0.00222 -0.00110 0.00069 -0.00018 61 4XX -0.00064 0.00057 0.00125 0.00005 -0.00004 62 4YY -0.00051 -0.00017 -0.00015 -0.00008 0.00002 63 4ZZ 0.00068 -0.00019 -0.00063 0.00000 -0.00001 64 4XY 0.00007 -0.00002 0.00012 -0.00005 0.00000 65 4XZ 0.00014 0.00018 0.00021 -0.00001 -0.00001 66 4YZ 0.00011 -0.00002 0.00004 0.00001 0.00000 67 8 H 1S -0.00169 0.00025 -0.00050 -0.00001 0.00006 68 2S -0.00405 -0.00097 -0.00126 -0.00037 0.00069 69 9 C 1S -0.00001 0.00001 0.00005 0.00000 0.00000 70 2S 0.00016 -0.00025 -0.00121 0.00000 0.00000 71 2PX 0.00009 -0.00022 -0.00048 0.00000 0.00000 72 2PY -0.00032 0.00006 0.00009 0.00000 0.00000 73 2PZ 0.00006 -0.00095 -0.00204 0.00000 0.00000 74 3S 0.00112 -0.00154 -0.00716 -0.00001 0.00002 75 3PX 0.00001 -0.00019 -0.00062 0.00000 0.00000 76 3PY -0.00146 0.00000 0.00147 -0.00003 0.00003 77 3PZ 0.00017 -0.00244 -0.00416 0.00000 -0.00002 78 4XX 0.00000 0.00002 0.00011 0.00000 0.00000 79 4YY 0.00001 0.00003 -0.00006 0.00000 0.00000 80 4ZZ 0.00000 -0.00007 -0.00002 0.00000 0.00000 81 4XY -0.00001 0.00001 0.00001 0.00000 0.00000 82 4XZ -0.00001 0.00001 0.00005 0.00000 0.00000 83 4YZ 0.00000 0.00001 0.00003 0.00000 0.00000 84 10 H 1S 0.00002 -0.00001 0.00001 0.00000 0.00000 85 2S 0.00004 -0.00010 0.00138 0.00000 0.00000 86 11 H 1S -0.00001 0.00001 0.00003 0.00000 0.00000 87 2S -0.00032 0.00025 0.00075 0.00000 0.00000 88 12 C 1S 0.00003 0.00000 0.00018 0.00000 0.00000 89 2S 0.00000 -0.00006 -0.00268 0.00000 0.00000 90 2PX -0.00025 -0.00009 -0.00109 0.00000 0.00000 91 2PY -0.00003 0.00005 0.00002 0.00000 0.00000 92 2PZ -0.00019 -0.00023 -0.00143 0.00000 0.00000 93 3S 0.00182 -0.00019 -0.01143 -0.00002 -0.00007 94 3PX -0.00004 -0.00016 -0.00011 -0.00003 -0.00002 95 3PY -0.00005 0.00041 0.00034 0.00000 0.00000 96 3PZ -0.00002 -0.00029 -0.00117 -0.00007 -0.00009 97 4XX 0.00001 0.00001 0.00018 0.00000 0.00000 98 4YY -0.00002 0.00000 -0.00016 0.00000 0.00000 99 4ZZ 0.00005 -0.00001 0.00009 0.00000 0.00000 100 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 101 4XZ 0.00004 0.00001 0.00024 0.00000 0.00000 102 4YZ 0.00000 -0.00005 0.00000 0.00000 0.00000 103 13 H 1S -0.00006 -0.00003 -0.00078 0.00000 0.00000 104 2S -0.00055 -0.00005 -0.00034 0.00002 -0.00001 105 14 H 1S 0.00008 0.00003 0.00007 0.00000 0.00000 106 2S 0.00083 0.00035 0.00211 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00003 0.00001 0.00000 0.00000 0.00000 113 3PX -0.00001 0.00002 0.00001 0.00000 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 115 3PZ -0.00005 0.00000 -0.00001 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00003 0.00001 0.00000 0.00000 0.00000 123 2S -0.00074 -0.00020 -0.00010 0.00000 0.00000 124 2PX -0.00189 -0.00073 -0.00012 0.00000 0.00000 125 2PY 0.00003 0.00001 0.00004 0.00000 0.00000 126 2PZ -0.00007 -0.00001 0.00019 0.00000 0.00000 127 3S -0.00419 -0.00226 -0.00046 0.00000 0.00002 128 3PX -0.00038 -0.00098 -0.00002 0.00003 0.00000 129 3PY 0.00157 -0.00009 0.00024 -0.00005 0.00003 130 3PZ -0.00016 -0.00012 0.00074 0.00000 0.00000 131 4XX 0.00015 0.00000 0.00001 0.00000 0.00000 132 4YY -0.00009 0.00002 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 134 4XY 0.00001 0.00001 0.00000 0.00000 0.00000 135 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00031 0.00001 0.00000 0.00000 0.00000 138 2S -0.00486 -0.00008 -0.00008 0.00002 0.00000 139 2PX -0.00250 -0.00022 -0.00006 0.00014 -0.00001 140 2PY 0.00007 -0.00019 0.00000 0.00000 0.00000 141 2PZ -0.00020 0.00000 -0.00023 0.00001 0.00000 142 3S -0.01508 -0.00035 -0.00070 0.00025 -0.00006 143 3PX 0.00099 -0.00008 0.00023 0.00048 -0.00011 144 3PY 0.00029 0.00000 0.00002 -0.00001 0.00000 145 3PZ -0.00045 -0.00001 0.00045 0.00003 0.00000 146 4XX 0.00047 0.00002 0.00004 0.00000 0.00000 147 4YY -0.00010 0.00000 -0.00001 0.00000 0.00000 148 4ZZ -0.00003 0.00000 -0.00001 0.00000 0.00000 149 4XY 0.00001 -0.00005 0.00000 0.00000 0.00000 150 4XZ -0.00003 0.00000 0.00002 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00003 -0.00002 -0.00001 0.00000 0.00000 155 2S 0.00085 -0.00030 0.00070 0.00001 -0.00001 156 20 H 1S -0.00024 -0.00002 -0.00035 0.00000 0.00000 157 2S 0.00161 0.00014 -0.00018 -0.00007 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00006 0.00000 -0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00008 0.00001 0.00000 0.00000 0.00000 163 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 164 2PZ -0.00001 0.00000 0.00001 0.00000 0.00000 165 3S 0.00053 0.00006 -0.00004 0.00000 0.00000 166 3PX 0.00131 0.00016 0.00000 0.00000 0.00000 167 3PY -0.00011 -0.00001 -0.00001 0.00000 0.00000 168 3PZ -0.00013 -0.00001 0.00011 0.00000 0.00000 169 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 170 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00001 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 46 47 48 49 50 46 4ZZ 0.00081 47 4XY 0.00000 0.00146 48 4XZ 0.00000 0.00000 0.00054 49 4YZ 0.00000 0.00000 0.00000 0.00087 50 6 H 1S -0.00053 0.00309 0.00102 0.00080 0.21538 51 2S -0.00010 0.00068 0.00016 0.00017 0.11173 52 7 C 1S 0.00000 -0.00005 -0.00003 -0.00001 0.00000 53 2S -0.00002 0.00073 0.00058 0.00020 -0.00009 54 2PX -0.00003 0.00092 0.00070 0.00056 -0.00038 55 2PY 0.00001 0.00001 0.00047 0.00000 0.00000 56 2PZ -0.00009 0.00058 0.00000 0.00000 -0.00010 57 3S -0.00022 0.00052 0.00021 0.00010 -0.00267 58 3PX 0.00029 0.00011 0.00006 0.00014 -0.00306 59 3PY -0.00014 0.00004 0.00007 0.00004 -0.00001 60 3PZ -0.00034 0.00015 0.00013 0.00005 -0.00071 61 4XX -0.00004 -0.00001 0.00002 -0.00007 0.00003 62 4YY 0.00000 0.00000 -0.00004 0.00000 0.00000 63 4ZZ 0.00001 -0.00006 0.00000 0.00000 0.00001 64 4XY -0.00002 0.00000 0.00002 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00001 0.00001 0.00001 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00004 -0.00001 0.00001 -0.00001 68 2S -0.00007 0.00013 -0.00005 0.00003 -0.00074 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00002 0.00000 -0.00001 -0.00003 0.00000 75 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY -0.00001 0.00000 -0.00002 0.00002 0.00000 77 3PZ 0.00002 -0.00002 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 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 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00001 0.00000 0.00001 0.00000 0.00000 90 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00006 0.00000 0.00007 0.00000 0.00000 93 3S 0.00019 0.00000 0.00006 0.00001 0.00005 94 3PX 0.00012 0.00000 0.00000 0.00000 -0.00005 95 3PY 0.00000 -0.00003 0.00000 0.00002 0.00001 96 3PZ 0.00043 -0.00001 0.00020 0.00001 0.00017 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 -0.00001 -0.00001 0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 -0.00005 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00002 0.00000 0.00000 0.00001 129 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00002 0.00000 0.00000 0.00000 0.00008 143 3PX -0.00010 0.00000 0.00001 0.00000 0.00003 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 145 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00005 -0.00001 -0.00002 0.00000 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.15412 52 7 C 1S 0.00015 2.05302 53 2S -0.00190 -0.01117 0.30961 54 2PX -0.00682 0.00000 0.00000 0.38956 55 2PY 0.00001 0.00000 0.00000 0.00000 0.41078 56 2PZ -0.00198 0.00000 0.00000 0.00000 0.00000 57 3S -0.00980 -0.04060 0.24167 0.00000 0.00000 58 3PX -0.01162 0.00000 0.00000 0.09082 0.00000 59 3PY -0.00001 0.00000 0.00000 0.00000 0.09050 60 3PZ -0.00320 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00022 -0.00109 -0.00495 0.00000 0.00000 62 4YY -0.00021 -0.00138 0.00068 0.00000 0.00000 63 4ZZ 0.00020 -0.00108 -0.00492 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ -0.00005 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00087 -0.00180 0.02859 0.00005 0.09912 68 2S -0.00427 -0.00126 0.01167 0.00006 0.06378 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 -0.00003 0.00000 -0.00009 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 -0.00012 0.00000 -0.00029 73 2PZ -0.00001 0.00000 -0.00006 0.00000 -0.00006 74 3S -0.00002 -0.00001 -0.00067 -0.00002 -0.00320 75 3PX -0.00004 0.00000 0.00000 -0.00022 -0.00001 76 3PY 0.00002 0.00007 -0.00183 -0.00001 -0.00407 77 3PZ -0.00012 0.00000 -0.00081 0.00000 -0.00057 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00001 0.00000 0.00003 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00009 0.00001 0.00014 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00002 0.00000 0.00008 0.00006 0.00012 88 12 C 1S 0.00000 0.00000 -0.00012 0.00000 -0.00013 89 2S 0.00007 -0.00013 0.00326 0.00011 0.00256 90 2PX 0.00008 0.00000 0.00007 0.00050 0.00004 91 2PY 0.00002 -0.00010 0.00236 0.00006 -0.00070 92 2PZ 0.00029 -0.00094 0.02109 0.00036 0.00986 93 3S 0.00076 0.00063 0.00252 0.00023 0.00561 94 3PX 0.00000 0.00000 0.00004 0.00120 0.00002 95 3PY 0.00016 -0.00022 0.00198 0.00009 0.00006 96 3PZ 0.00195 -0.00064 0.01612 0.00000 0.00566 97 4XX -0.00001 0.00000 -0.00023 0.00000 -0.00003 98 4YY 0.00000 0.00000 -0.00017 0.00000 -0.00001 99 4ZZ 0.00001 -0.00007 0.00193 0.00005 0.00092 100 4XY 0.00000 0.00000 0.00000 0.00005 0.00000 101 4XZ -0.00002 0.00000 0.00002 0.00099 0.00001 102 4YZ 0.00000 -0.00003 0.00061 0.00001 0.00016 103 13 H 1S 0.00002 0.00000 -0.00014 -0.00007 0.00000 104 2S 0.00045 0.00014 -0.00251 -0.00117 -0.00002 105 14 H 1S 0.00000 0.00000 -0.00013 -0.00011 0.00000 106 2S -0.00018 0.00016 -0.00282 -0.00274 -0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00003 0.00015 0.00002 113 3PX 0.00000 0.00000 0.00002 0.00006 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00008 0.00000 115 3PZ 0.00000 0.00000 0.00001 0.00005 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00003 -0.00006 -0.00009 124 2PX 0.00000 0.00000 -0.00003 -0.00001 -0.00004 125 2PY 0.00000 0.00000 -0.00013 -0.00017 -0.00031 126 2PZ 0.00000 0.00000 -0.00002 -0.00004 -0.00002 127 3S -0.00015 -0.00002 -0.00116 -0.00075 -0.00358 128 3PX 0.00010 0.00000 -0.00030 -0.00002 -0.00022 129 3PY 0.00004 0.00006 -0.00205 -0.00145 -0.00400 130 3PZ 0.00001 -0.00001 -0.00028 -0.00020 -0.00019 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00002 0.00002 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 137 17 C 1S 0.00000 0.00000 -0.00014 -0.00074 -0.00013 138 2S 0.00009 -0.00015 0.00361 0.01636 0.00259 139 2PX 0.00030 -0.00062 0.01282 0.02418 0.00724 140 2PY 0.00002 -0.00012 0.00261 0.00848 -0.00075 141 2PZ -0.00001 -0.00033 0.00689 0.01975 0.00302 142 3S 0.00122 0.00087 0.00421 0.02068 0.00535 143 3PX 0.00058 0.00004 0.00380 0.00413 0.00360 144 3PY 0.00014 -0.00021 0.00123 0.00516 0.00112 145 3PZ -0.00018 -0.00008 0.00596 0.01143 0.00177 146 4XX -0.00003 -0.00004 0.00097 -0.00051 0.00050 147 4YY 0.00000 0.00000 -0.00020 -0.00036 -0.00001 148 4ZZ 0.00001 0.00000 -0.00012 -0.00010 0.00005 149 4XY 0.00000 -0.00002 0.00041 0.00056 0.00013 150 4XZ 0.00000 -0.00005 0.00104 0.00161 0.00044 151 4YZ 0.00000 -0.00001 0.00016 0.00028 0.00006 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00000 0.00008 0.00010 0.00014 156 20 H 1S 0.00001 0.00000 -0.00015 -0.00022 0.00000 157 2S 0.00030 0.00021 -0.00278 -0.00302 -0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00003 0.00008 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 -0.00001 -0.00003 0.00000 162 2PX 0.00000 0.00000 -0.00003 -0.00020 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 165 3S -0.00001 0.00001 -0.00047 -0.00202 0.00000 166 3PX -0.00004 0.00005 -0.00163 -0.00558 -0.00006 167 3PY 0.00000 0.00000 -0.00003 -0.00005 -0.00006 168 3PZ 0.00000 0.00001 -0.00012 -0.00042 -0.00001 169 4XX 0.00000 0.00000 0.00001 0.00009 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00001 0.00002 0.00002 182 3PY 0.00000 0.00000 0.00001 0.00000 0.00002 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 56 57 58 59 60 56 2PZ 0.38513 57 3S 0.00000 0.37838 58 3PX 0.00000 0.00000 0.07328 59 3PY 0.00000 0.00000 0.00000 0.08221 60 3PZ 0.09718 0.00000 0.00000 0.00000 0.08420 61 4XX 0.00000 -0.00405 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00227 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.00481 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 0.00004 0.04019 0.00006 0.05107 0.00004 68 2S 0.00006 0.02262 0.00006 0.04846 0.00004 69 9 C 1S 0.00000 0.00002 0.00000 0.00007 0.00004 70 2S -0.00005 -0.00027 0.00000 -0.00095 -0.00072 71 2PX 0.00000 0.00001 -0.00044 0.00000 -0.00002 72 2PY -0.00022 -0.00105 -0.00002 -0.00103 -0.00264 73 2PZ -0.00007 0.00042 0.00000 0.00224 -0.00064 74 3S -0.00056 -0.00149 -0.00002 -0.00686 -0.00185 75 3PX 0.00000 0.00004 -0.00155 0.00001 -0.00004 76 3PY -0.00221 -0.00296 -0.00004 -0.00365 -0.00542 77 3PZ -0.00049 0.00124 0.00001 0.00289 -0.00067 78 4XX 0.00000 0.00000 0.00000 -0.00007 0.00007 79 4YY 0.00001 0.00001 0.00000 0.00003 -0.00002 80 4ZZ 0.00000 0.00001 0.00000 0.00011 -0.00003 81 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00004 0.00005 0.00000 0.00004 0.00012 84 10 H 1S 0.00000 0.00001 -0.00003 -0.00008 0.00013 85 2S 0.00016 0.00036 -0.00009 -0.00001 0.00093 86 11 H 1S 0.00000 0.00000 -0.00003 -0.00008 0.00014 87 2S 0.00012 0.00020 0.00001 -0.00016 0.00105 88 12 C 1S -0.00091 -0.00007 -0.00001 -0.00035 -0.00113 89 2S 0.01933 0.00229 0.00005 0.00281 0.01501 90 2PX 0.00035 -0.00007 0.00285 -0.00002 0.00034 91 2PY 0.00991 0.00181 0.00004 -0.00164 0.00727 92 2PZ 0.05980 0.02078 0.00013 0.00296 0.02281 93 3S 0.02730 -0.01106 0.00011 0.00337 0.02165 94 3PX 0.00026 -0.00018 0.00375 -0.00002 0.00031 95 3PY 0.00641 0.00260 0.00007 -0.00248 0.00545 96 3PZ 0.02755 -0.00023 -0.00008 -0.00065 0.00966 97 4XX -0.00056 -0.00091 -0.00001 0.00001 -0.00106 98 4YY -0.00042 -0.00036 0.00000 -0.00029 -0.00064 99 4ZZ 0.00137 0.00262 0.00002 0.00048 0.00096 100 4XY 0.00001 0.00000 0.00007 0.00000 0.00000 101 4XZ 0.00003 0.00001 0.00049 0.00000 0.00001 102 4YZ 0.00121 0.00026 0.00000 0.00033 0.00022 103 13 H 1S -0.00041 -0.00181 0.00006 0.00006 -0.00257 104 2S -0.00596 -0.00648 -0.00098 0.00010 -0.00928 105 14 H 1S -0.00036 -0.00123 0.00007 0.00007 -0.00310 106 2S -0.00481 -0.00921 -0.00259 -0.00002 -0.00718 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00003 0.00003 -0.00002 -0.00001 109 2PX 0.00000 0.00014 0.00000 0.00001 -0.00005 110 2PY 0.00000 0.00000 -0.00004 -0.00002 0.00000 111 2PZ 0.00000 -0.00001 0.00002 -0.00001 0.00002 112 3S 0.00000 0.00023 0.00050 -0.00004 -0.00006 113 3PX -0.00001 -0.00006 -0.00005 -0.00031 -0.00012 114 3PY 0.00000 -0.00046 0.00022 0.00000 0.00002 115 3PZ 0.00003 0.00019 0.00018 0.00007 0.00035 116 4XX 0.00000 -0.00005 -0.00004 -0.00004 0.00000 117 4YY 0.00000 -0.00001 0.00001 0.00000 0.00000 118 4ZZ 0.00000 0.00002 0.00001 0.00002 0.00000 119 4XY 0.00000 -0.00001 -0.00002 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 C 1S 0.00000 0.00001 0.00003 0.00003 0.00002 123 2S -0.00002 -0.00068 -0.00073 -0.00102 -0.00035 124 2PX -0.00001 0.00020 -0.00013 0.00095 -0.00020 125 2PY -0.00008 -0.00193 -0.00168 -0.00096 -0.00144 126 2PZ 0.00000 -0.00034 -0.00070 0.00041 0.00001 127 3S 0.00056 -0.00200 -0.00096 -0.00490 0.00077 128 3PX -0.00024 -0.00126 0.00002 -0.00048 -0.00077 129 3PY -0.00028 -0.00616 -0.00213 -0.00342 -0.00194 130 3PZ -0.00022 -0.00078 -0.00106 0.00039 -0.00087 131 4XX 0.00000 -0.00003 0.00002 0.00004 0.00003 132 4YY 0.00000 0.00001 -0.00007 0.00002 -0.00004 133 4ZZ 0.00000 0.00003 0.00005 -0.00004 0.00002 134 4XY 0.00001 0.00005 0.00003 0.00009 0.00004 135 4XZ 0.00000 0.00002 0.00000 0.00005 0.00000 136 4YZ 0.00000 0.00006 0.00007 0.00005 -0.00002 137 17 C 1S -0.00026 0.00029 -0.00043 -0.00011 -0.00048 138 2S 0.00620 0.00342 0.01007 0.00253 0.00592 139 2PX 0.01616 0.01643 0.00618 0.00450 0.00983 140 2PY 0.00307 0.00295 0.00562 -0.00121 0.00324 141 2PZ 0.00168 0.01301 0.01121 0.00284 -0.00312 142 3S 0.00282 -0.01247 0.00918 0.00187 0.00082 143 3PX 0.01039 -0.00511 -0.00099 0.00088 0.00592 144 3PY 0.00267 0.00221 0.00480 -0.00090 0.00306 145 3PZ -0.00111 0.00689 0.00748 0.00096 -0.00239 146 4XX 0.00128 0.00407 -0.00026 0.00099 0.00150 147 4YY -0.00014 -0.00077 -0.00034 -0.00031 -0.00043 148 4ZZ -0.00030 -0.00212 -0.00017 -0.00054 -0.00073 149 4XY 0.00038 0.00022 0.00004 0.00023 0.00014 150 4XZ 0.00002 0.00091 0.00018 0.00020 -0.00006 151 4YZ 0.00002 0.00011 0.00012 0.00007 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00021 -0.00012 -0.00009 0.00000 154 19 H 1S 0.00000 0.00007 0.00011 -0.00004 0.00008 155 2S 0.00014 0.00085 0.00083 0.00003 0.00088 156 20 H 1S -0.00042 -0.00493 -0.00206 -0.00019 -0.00281 157 2S -0.00676 -0.02147 -0.00591 -0.00056 -0.01278 158 21 H 1S 0.00000 0.00006 0.00000 0.00005 -0.00002 159 2S -0.00003 0.00180 0.00033 0.00087 -0.00049 160 22 O 1S 0.00000 -0.00001 -0.00004 -0.00001 0.00000 161 2S 0.00000 0.00037 0.00047 0.00010 -0.00006 162 2PX 0.00000 -0.00311 -0.00311 -0.00023 -0.00019 163 2PY 0.00000 -0.00008 0.00014 -0.00009 -0.00001 164 2PZ 0.00000 -0.00049 -0.00014 -0.00004 0.00064 165 3S 0.00006 0.00022 -0.00002 0.00035 -0.00020 166 3PX -0.00004 -0.01733 -0.01125 -0.00090 -0.00063 167 3PY -0.00001 -0.00038 0.00047 -0.00037 -0.00006 168 3PZ 0.00031 -0.00263 -0.00074 -0.00016 0.00380 169 4XX 0.00000 -0.00007 0.00039 0.00000 0.00001 170 4YY 0.00000 0.00012 -0.00014 0.00000 0.00002 171 4ZZ 0.00000 -0.00002 -0.00006 0.00000 -0.00001 172 4XY 0.00000 0.00002 0.00003 -0.00006 0.00000 173 4XZ 0.00000 -0.00001 0.00001 0.00000 0.00001 174 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00002 0.00000 -0.00002 0.00000 177 2PX 0.00000 -0.00002 0.00002 -0.00007 0.00000 178 2PY 0.00000 -0.00001 0.00007 -0.00001 0.00000 179 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 180 3S 0.00000 -0.00045 -0.00013 -0.00030 -0.00006 181 3PX 0.00000 -0.00017 0.00021 -0.00052 0.00001 182 3PY 0.00000 -0.00023 0.00057 -0.00007 0.00003 183 3PZ 0.00000 -0.00002 -0.00001 -0.00006 0.00008 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 187 4XY 0.00000 -0.00001 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 61 62 63 64 65 61 4XX 0.00139 62 4YY -0.00022 0.00185 63 4ZZ -0.00001 -0.00024 0.00144 64 4XY 0.00000 0.00000 0.00000 0.00068 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00116 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00104 0.00772 -0.00109 0.00001 0.00000 68 2S -0.00253 0.00694 -0.00278 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00005 -0.00001 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00008 0.00026 -0.00003 0.00000 0.00000 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.00007 0.00052 -0.00031 0.00000 0.00000 77 3PZ -0.00005 0.00001 0.00003 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00001 0.00001 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 -0.00001 0.00000 0.00000 -0.00001 88 12 C 1S 0.00000 0.00000 -0.00008 0.00000 0.00000 89 2S -0.00024 -0.00022 0.00203 0.00000 0.00002 90 2PX 0.00000 0.00000 0.00004 0.00004 0.00103 91 2PY -0.00002 -0.00001 0.00101 0.00000 0.00001 92 2PZ -0.00062 -0.00029 0.00094 0.00001 0.00003 93 3S -0.00091 -0.00125 0.00358 0.00000 0.00002 94 3PX -0.00001 0.00000 0.00002 0.00004 0.00068 95 3PY -0.00019 -0.00023 0.00076 0.00000 0.00000 96 3PZ -0.00112 -0.00073 0.00106 0.00000 0.00001 97 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 98 4YY 0.00000 0.00002 -0.00006 0.00000 0.00000 99 4ZZ -0.00001 -0.00006 0.00001 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00003 101 4XZ 0.00000 0.00000 -0.00001 0.00002 -0.00013 102 4YZ -0.00001 0.00000 -0.00004 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00006 0.00000 0.00004 104 2S 0.00016 -0.00015 0.00020 0.00000 0.00022 105 14 H 1S 0.00001 0.00000 0.00004 0.00000 0.00006 106 2S 0.00028 -0.00011 0.00000 0.00000 0.00027 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX -0.00001 0.00000 0.00001 -0.00001 0.00000 114 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY -0.00001 0.00005 0.00000 0.00004 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00004 0.00029 -0.00015 0.00004 0.00000 128 3PX -0.00002 0.00001 0.00002 0.00000 0.00000 129 3PY -0.00024 0.00047 -0.00007 0.00011 -0.00002 130 3PZ 0.00004 0.00000 -0.00002 0.00001 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S -0.00003 0.00000 0.00000 -0.00002 -0.00005 138 2S 0.00088 -0.00021 -0.00001 0.00044 0.00112 139 2PX -0.00013 -0.00042 -0.00012 0.00050 0.00113 140 2PY 0.00044 -0.00001 0.00014 0.00011 0.00050 141 2PZ 0.00081 -0.00005 -0.00024 0.00050 0.00007 142 3S 0.00149 -0.00105 0.00022 0.00026 0.00070 143 3PX 0.00040 -0.00080 0.00014 0.00004 0.00011 144 3PY 0.00032 -0.00017 -0.00001 0.00013 0.00016 145 3PZ 0.00057 -0.00021 -0.00039 0.00013 -0.00004 146 4XX 0.00004 -0.00002 -0.00006 -0.00003 -0.00008 147 4YY -0.00004 0.00002 -0.00002 0.00000 -0.00001 148 4ZZ -0.00002 -0.00002 0.00002 -0.00003 0.00001 149 4XY -0.00003 0.00000 -0.00001 0.00000 0.00003 150 4XZ -0.00008 -0.00001 0.00000 0.00005 0.00004 151 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 -0.00002 0.00001 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00006 0.00000 0.00004 157 2S -0.00012 -0.00018 0.00070 -0.00001 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00004 0.00001 -0.00001 0.00000 -0.00001 166 3PX 0.00061 -0.00004 -0.00003 -0.00002 -0.00003 167 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00002 0.00000 0.00000 0.00000 0.00001 169 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4YZ 0.00068 67 8 H 1S 0.00001 0.21819 68 2S 0.00000 0.11516 0.16159 69 9 C 1S 0.00000 0.00000 0.00000 2.05154 70 2S 0.00001 0.00000 0.00007 -0.01179 0.30601 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00006 0.00000 0.00031 0.00000 0.00000 73 2PZ 0.00001 0.00000 0.00005 0.00000 0.00000 74 3S 0.00007 0.00008 0.00119 -0.03454 0.23236 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00019 0.00025 0.00300 0.00000 0.00000 77 3PZ 0.00002 0.00001 0.00021 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00143 0.00059 79 4YY 0.00000 0.00000 0.00000 -0.00122 -0.00370 80 4ZZ 0.00000 0.00000 0.00000 -0.00126 -0.00293 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 -0.00173 0.02848 85 2S -0.00001 0.00000 -0.00014 -0.00073 0.01184 86 11 H 1S 0.00000 0.00000 0.00000 -0.00172 0.02781 87 2S -0.00001 0.00000 -0.00013 -0.00049 0.00883 88 12 C 1S -0.00003 0.00000 0.00011 0.00000 -0.00014 89 2S 0.00057 -0.00011 -0.00184 -0.00014 0.00365 90 2PX 0.00001 0.00000 -0.00003 0.00000 0.00000 91 2PY 0.00017 -0.00026 -0.00404 -0.00107 0.02286 92 2PZ 0.00131 -0.00021 -0.00342 0.00000 0.00000 93 3S 0.00036 -0.00331 -0.01200 0.00015 0.00352 94 3PX 0.00000 -0.00001 -0.00002 0.00000 0.00000 95 3PY 0.00022 -0.00080 -0.00500 -0.00142 0.01970 96 3PZ 0.00026 -0.00233 -0.00776 0.00000 0.00000 97 4XX -0.00002 0.00000 -0.00005 0.00000 -0.00025 98 4YY 0.00000 0.00004 0.00064 -0.00011 0.00255 99 4ZZ -0.00001 -0.00001 -0.00038 0.00000 -0.00022 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ -0.00001 0.00005 0.00015 0.00000 0.00000 103 13 H 1S 0.00000 -0.00001 -0.00037 0.00000 -0.00011 104 2S -0.00002 -0.00044 -0.00157 0.00011 -0.00187 105 14 H 1S 0.00000 -0.00001 -0.00028 0.00000 -0.00012 106 2S -0.00002 -0.00033 -0.00059 0.00013 -0.00218 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 109 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00016 0.00000 -0.00002 113 3PX 0.00000 0.00000 -0.00012 0.00000 0.00004 114 3PY 0.00000 0.00000 -0.00004 0.00000 0.00001 115 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00003 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00007 0.00000 -0.00003 124 2PX 0.00000 0.00000 0.00002 0.00000 -0.00004 125 2PY 0.00002 0.00000 0.00035 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00002 0.00000 -0.00013 127 3S 0.00003 0.00009 0.00160 0.00004 -0.00036 128 3PX 0.00001 0.00000 0.00001 0.00004 -0.00067 129 3PY 0.00005 0.00023 0.00306 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00006 0.00013 -0.00092 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S -0.00001 0.00000 0.00014 0.00000 0.00000 138 2S 0.00018 -0.00011 -0.00200 0.00000 0.00000 139 2PX 0.00036 -0.00021 -0.00249 0.00000 0.00000 140 2PY 0.00005 -0.00026 -0.00462 0.00000 0.00000 141 2PZ 0.00005 -0.00003 -0.00064 0.00000 0.00000 142 3S 0.00007 -0.00299 -0.01125 0.00001 -0.00042 143 3PX 0.00011 -0.00212 -0.00504 0.00000 -0.00001 144 3PY 0.00004 -0.00011 -0.00320 0.00000 -0.00008 145 3PZ 0.00000 -0.00057 -0.00202 0.00001 -0.00040 146 4XX 0.00002 0.00000 -0.00021 0.00000 0.00000 147 4YY 0.00000 0.00005 0.00077 0.00000 0.00000 148 4ZZ -0.00001 -0.00001 -0.00024 0.00000 0.00000 149 4XY 0.00000 0.00004 0.00010 0.00000 0.00000 150 4XZ 0.00000 0.00000 -0.00004 0.00000 0.00000 151 4YZ 0.00000 0.00002 0.00007 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 -0.00016 0.00000 0.00008 156 20 H 1S 0.00000 -0.00001 -0.00072 0.00000 0.00000 157 2S -0.00001 -0.00067 -0.00360 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00007 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 161 2S 0.00000 0.00000 0.00013 0.00000 0.00000 162 2PX 0.00000 0.00000 -0.00017 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00013 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00134 0.00000 0.00000 166 3PX 0.00000 -0.00012 -0.00107 0.00000 0.00001 167 3PY 0.00000 -0.00003 0.00072 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 170 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00001 0.00000 -0.00003 181 3PX 0.00000 0.00000 -0.00004 0.00000 -0.00013 182 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 183 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 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 2PX 0.41276 72 2PY 0.00000 0.38130 73 2PZ 0.00000 0.00000 0.38501 74 3S 0.00000 0.00000 0.00000 0.30554 75 3PX 0.10595 0.00000 0.00000 0.00000 0.08490 76 3PY 0.00000 0.09982 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.10522 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00047 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00280 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00138 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.06035 0.01178 0.02604 0.03145 0.03749 85 2S 0.03893 0.00707 0.01702 0.00443 0.03795 86 11 H 1S 0.06915 0.01234 0.01678 0.03414 0.04416 87 2S 0.04310 0.00724 0.01079 0.00507 0.04178 88 12 C 1S 0.00000 -0.00107 0.00000 0.00015 0.00000 89 2S 0.00000 0.02286 0.00000 0.00352 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 -0.00044 91 2PY 0.00000 0.07804 0.00000 0.02851 0.00000 92 2PZ 0.00000 0.00000 0.00092 0.00000 0.00000 93 3S 0.00000 0.02851 0.00000 -0.00164 0.00000 94 3PX -0.00044 0.00000 0.00000 0.00000 -0.00116 95 3PY 0.00000 0.03464 0.00000 0.02033 0.00000 96 3PZ 0.00000 0.00000 -0.00067 0.00000 0.00000 97 4XX 0.00000 -0.00059 0.00000 -0.00114 0.00000 98 4YY 0.00000 0.00259 0.00000 0.00372 0.00000 99 4ZZ 0.00000 -0.00066 0.00000 -0.00103 0.00000 100 4XY 0.00116 0.00000 0.00000 0.00000 0.00074 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00104 0.00000 0.00000 103 13 H 1S -0.00010 -0.00033 -0.00004 -0.00150 -0.00063 104 2S -0.00153 -0.00473 -0.00040 -0.00509 -0.00264 105 14 H 1S -0.00010 -0.00032 -0.00001 -0.00214 -0.00074 106 2S -0.00156 -0.00464 -0.00007 -0.00751 -0.00278 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00001 -0.00007 109 2PX 0.00000 0.00000 0.00000 0.00003 -0.00007 110 2PY 0.00000 0.00000 0.00000 0.00003 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.00008 -0.00011 112 3S -0.00012 -0.00001 0.00003 0.00011 -0.00059 113 3PX 0.00017 0.00002 0.00002 0.00057 0.00049 114 3PY 0.00003 0.00000 0.00001 0.00015 0.00001 115 3PZ -0.00020 0.00001 0.00000 -0.00021 -0.00060 116 4XX 0.00000 0.00000 0.00000 0.00002 0.00002 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00002 0.00005 123 2S -0.00004 0.00000 -0.00013 -0.00047 -0.00040 124 2PX -0.00002 0.00000 -0.00019 -0.00065 -0.00004 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ -0.00008 0.00000 -0.00035 -0.00211 0.00028 127 3S -0.00095 0.00000 -0.00017 0.00093 -0.00216 128 3PX -0.00014 0.00000 -0.00257 -0.00126 0.00039 129 3PY 0.00000 0.00006 0.00000 0.00000 0.00000 130 3PZ -0.00089 0.00000 -0.00008 -0.00280 -0.00044 131 4XX 0.00000 0.00000 -0.00001 -0.00005 0.00002 132 4YY 0.00000 0.00000 0.00000 -0.00010 -0.00002 133 4ZZ 0.00001 0.00000 0.00008 0.00032 0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00004 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 138 2S 0.00000 0.00000 -0.00001 -0.00038 -0.00005 139 2PX 0.00000 0.00000 -0.00001 -0.00029 0.00000 140 2PY 0.00000 0.00000 -0.00001 -0.00028 0.00000 141 2PZ 0.00000 -0.00001 -0.00001 -0.00036 -0.00009 142 3S 0.00011 -0.00009 -0.00122 -0.00483 0.00014 143 3PX 0.00002 -0.00022 -0.00004 -0.00048 -0.00007 144 3PY -0.00018 0.00003 -0.00052 -0.00144 -0.00039 145 3PZ 0.00011 0.00003 -0.00075 -0.00193 0.00011 146 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00001 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 151 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00004 0.00006 154 19 H 1S 0.00000 0.00000 0.00000 0.00007 -0.00002 155 2S 0.00002 0.00001 0.00037 0.00128 -0.00003 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00013 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 -0.00015 -0.00015 159 2S 0.00017 -0.00001 0.00000 -0.00134 0.00044 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00001 0.00001 162 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 165 3S 0.00000 0.00000 0.00001 0.00016 0.00005 166 3PX 0.00000 -0.00001 0.00002 0.00043 -0.00001 167 3PY -0.00001 0.00000 0.00001 0.00007 -0.00028 168 3PZ 0.00001 0.00000 0.00000 0.00010 0.00022 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00001 0.00001 176 2S 0.00000 0.00000 0.00000 -0.00014 -0.00011 177 2PX 0.00000 0.00000 0.00000 0.00001 -0.00006 178 2PY 0.00000 0.00000 0.00000 0.00004 0.00005 179 2PZ 0.00000 0.00000 0.00000 0.00002 -0.00021 180 3S -0.00009 0.00000 -0.00013 -0.00141 -0.00083 181 3PX -0.00012 -0.00001 -0.00020 0.00026 -0.00024 182 3PY 0.00000 -0.00001 -0.00002 0.00023 0.00019 183 3PZ -0.00017 -0.00001 0.00004 0.00018 -0.00104 184 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 185 4YY 0.00000 0.00000 0.00000 0.00002 0.00001 186 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.08708 77 3PZ 0.00000 0.09966 78 4XX 0.00000 0.00000 0.00112 79 4YY 0.00000 0.00000 -0.00013 0.00123 80 4ZZ 0.00000 0.00000 -0.00003 -0.00010 0.00093 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00802 0.01756 0.00213 -0.00083 -0.00027 85 2S 0.00728 0.01775 0.00219 -0.00133 -0.00015 86 11 H 1S 0.00779 0.01168 0.00318 -0.00087 -0.00067 87 2S 0.00616 0.01004 0.00316 -0.00135 -0.00107 88 12 C 1S -0.00142 0.00000 0.00000 -0.00011 0.00000 89 2S 0.01970 0.00000 -0.00025 0.00255 -0.00022 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.03464 0.00000 -0.00059 0.00259 -0.00066 92 2PZ 0.00000 -0.00067 0.00000 0.00000 0.00000 93 3S 0.02033 0.00000 -0.00114 0.00372 -0.00103 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.01512 0.00000 -0.00116 0.00191 -0.00168 96 3PZ 0.00000 -0.00405 0.00000 0.00000 0.00000 97 4XX -0.00116 0.00000 0.00001 -0.00001 0.00000 98 4YY 0.00191 0.00000 -0.00001 -0.00001 -0.00002 99 4ZZ -0.00168 0.00000 0.00000 -0.00002 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00074 0.00000 0.00000 0.00000 103 13 H 1S -0.00247 -0.00056 0.00000 0.00002 0.00000 104 2S -0.00784 -0.00109 0.00007 -0.00009 0.00012 105 14 H 1S -0.00261 -0.00025 0.00000 0.00002 0.00000 106 2S -0.00824 -0.00008 0.00006 -0.00014 0.00014 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00004 0.00000 0.00000 0.00000 109 2PX -0.00001 0.00007 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 111 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 112 3S -0.00003 0.00023 0.00000 0.00000 0.00000 113 3PX 0.00008 0.00033 0.00000 0.00000 0.00000 114 3PY -0.00003 0.00018 0.00000 0.00000 0.00000 115 3PZ 0.00010 -0.00007 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00001 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 C 1S 0.00000 0.00009 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00174 0.00000 0.00000 0.00001 124 2PX 0.00000 -0.00177 0.00000 0.00000 0.00002 125 2PY 0.00018 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00448 0.00000 0.00000 0.00003 127 3S 0.00000 0.00046 0.00002 -0.00007 0.00013 128 3PX 0.00000 -0.00288 0.00004 -0.00003 0.00005 129 3PY 0.00076 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00161 -0.00003 -0.00008 0.00020 131 4XX 0.00000 -0.00048 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00011 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00100 0.00000 0.00000 0.00000 134 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 136 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 138 2S -0.00004 -0.00028 0.00000 0.00000 0.00000 139 2PX -0.00012 -0.00023 0.00000 0.00000 0.00000 140 2PY 0.00005 -0.00039 0.00000 0.00000 0.00000 141 2PZ -0.00031 -0.00012 0.00000 0.00000 0.00000 142 3S -0.00036 -0.00484 0.00003 0.00001 -0.00004 143 3PX -0.00069 -0.00011 0.00001 -0.00001 0.00001 144 3PY -0.00008 -0.00140 0.00001 0.00003 -0.00005 145 3PZ -0.00021 -0.00141 0.00003 0.00000 -0.00001 146 4XX -0.00002 0.00004 0.00000 0.00000 0.00000 147 4YY 0.00003 -0.00004 0.00000 0.00000 0.00000 148 4ZZ -0.00002 0.00001 0.00000 0.00000 0.00000 149 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XZ -0.00001 -0.00002 0.00000 0.00000 0.00000 151 4YZ 0.00001 -0.00003 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00003 0.00000 0.00000 0.00000 154 19 H 1S 0.00001 0.00030 0.00000 0.00000 0.00000 155 2S 0.00007 0.00399 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 158 21 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 159 2S -0.00009 -0.00003 0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 0.00001 0.00000 0.00000 0.00000 162 2PX -0.00002 0.00001 0.00000 0.00000 0.00000 163 2PY -0.00001 0.00003 0.00000 0.00000 0.00000 164 2PZ -0.00002 -0.00002 0.00000 0.00000 0.00000 165 3S -0.00003 0.00027 0.00000 0.00000 0.00000 166 3PX -0.00031 0.00014 0.00000 0.00000 0.00000 167 3PY -0.00005 0.00031 0.00000 0.00000 0.00000 168 3PZ -0.00014 -0.00010 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00001 -0.00007 0.00000 0.00000 0.00000 177 2PX -0.00006 0.00035 0.00000 0.00000 0.00000 178 2PY -0.00002 -0.00003 0.00000 0.00000 0.00000 179 2PZ -0.00008 0.00049 0.00000 0.00000 0.00000 180 3S -0.00003 -0.00123 0.00001 0.00000 -0.00001 181 3PX -0.00027 0.00191 0.00002 0.00000 -0.00002 182 3PY -0.00018 -0.00021 0.00000 0.00000 0.00000 183 3PZ -0.00039 0.00210 0.00001 0.00000 -0.00001 184 4XX -0.00001 0.00002 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 187 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00093 82 4XZ 0.00000 0.00129 83 4YZ 0.00000 0.00000 0.00085 84 10 H 1S 0.00136 0.00277 0.00066 0.21534 85 2S 0.00031 0.00062 0.00013 0.11192 0.15203 86 11 H 1S 0.00163 0.00209 0.00044 -0.00050 -0.00736 87 2S 0.00036 0.00050 0.00008 -0.00744 -0.02040 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00011 89 2S 0.00000 0.00000 0.00000 -0.00011 -0.00187 90 2PX 0.00116 0.00000 0.00000 -0.00010 -0.00153 91 2PY 0.00000 0.00000 0.00000 -0.00033 -0.00473 92 2PZ 0.00000 0.00000 0.00104 -0.00004 -0.00040 93 3S 0.00000 0.00000 0.00000 -0.00150 -0.00509 94 3PX 0.00074 0.00000 0.00000 -0.00063 -0.00264 95 3PY 0.00000 0.00000 0.00000 -0.00247 -0.00784 96 3PZ 0.00000 0.00000 0.00074 -0.00056 -0.00109 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00007 98 4YY 0.00000 0.00000 0.00000 0.00002 -0.00009 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00012 100 4XY -0.00016 0.00000 0.00000 0.00004 0.00023 101 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 102 4YZ 0.00000 0.00000 -0.00010 0.00002 0.00008 103 13 H 1S 0.00004 0.00000 0.00002 -0.00004 -0.00165 104 2S 0.00023 -0.00002 0.00008 -0.00165 -0.00732 105 14 H 1S 0.00005 0.00000 0.00001 0.00000 0.00036 106 2S 0.00024 -0.00001 0.00005 0.00035 0.00345 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00010 124 2PX 0.00000 0.00002 0.00000 0.00000 0.00015 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 126 2PZ 0.00000 0.00005 0.00000 0.00000 0.00023 127 3S 0.00000 0.00011 0.00000 0.00005 0.00092 128 3PX 0.00000 0.00003 0.00000 0.00014 0.00151 129 3PY -0.00001 0.00000 -0.00003 0.00002 0.00019 130 3PZ 0.00000 0.00018 0.00000 0.00006 0.00115 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00001 -0.00001 0.00001 0.00000 0.00012 143 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00009 144 3PY 0.00001 0.00001 0.00000 0.00001 0.00012 145 3PZ -0.00001 0.00000 0.00001 0.00000 0.00004 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00001 0.00000 0.00000 -0.00015 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00002 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00004 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00006 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 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 C 1S 0.00000 0.00013 2.05154 89 2S -0.00012 -0.00218 -0.01179 0.30601 90 2PX -0.00010 -0.00156 0.00000 0.00000 0.41276 91 2PY -0.00032 -0.00464 0.00000 0.00000 0.00000 92 2PZ -0.00001 -0.00007 0.00000 0.00000 0.00000 93 3S -0.00214 -0.00751 -0.03454 0.23236 0.00000 94 3PX -0.00074 -0.00278 0.00000 0.00000 0.10595 95 3PY -0.00261 -0.00824 0.00000 0.00000 0.00000 96 3PZ -0.00025 -0.00008 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00006 -0.00143 0.00059 0.00000 98 4YY 0.00002 -0.00014 -0.00122 -0.00370 0.00000 99 4ZZ 0.00000 0.00014 -0.00126 -0.00293 0.00000 100 4XY 0.00005 0.00024 0.00000 0.00000 0.00000 101 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4YZ 0.00001 0.00005 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00035 -0.00173 0.02848 0.06035 104 2S 0.00036 0.00345 -0.00073 0.01184 0.03893 105 14 H 1S -0.00003 -0.00143 -0.00172 0.02781 0.06915 106 2S -0.00143 -0.00710 -0.00049 0.00883 0.04310 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 110 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00011 -0.00070 0.00000 -0.00002 -0.00012 113 3PX 0.00012 0.00040 0.00000 0.00004 0.00017 114 3PY 0.00003 0.00043 0.00000 0.00001 0.00003 115 3PZ -0.00026 -0.00021 0.00000 -0.00003 -0.00020 116 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00032 0.00000 0.00000 0.00000 124 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 125 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 126 2PZ -0.00001 -0.00110 0.00000 0.00000 0.00000 127 3S -0.00044 -0.00287 0.00001 -0.00042 0.00011 128 3PX -0.00004 -0.00003 0.00000 -0.00001 0.00002 129 3PY -0.00005 -0.00005 0.00000 -0.00008 -0.00018 130 3PZ -0.00084 -0.00410 0.00001 -0.00040 0.00011 131 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00007 0.00000 -0.00003 -0.00004 139 2PX 0.00000 0.00001 0.00000 -0.00004 -0.00002 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00008 0.00000 -0.00013 -0.00008 142 3S 0.00007 0.00150 0.00004 -0.00036 -0.00095 143 3PX 0.00001 0.00005 0.00004 -0.00067 -0.00014 144 3PY -0.00004 -0.00011 0.00000 0.00000 0.00000 145 3PZ 0.00006 0.00083 0.00013 -0.00092 -0.00089 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00001 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00011 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 155 2S 0.00000 0.00024 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00004 0.00000 0.00008 0.00002 158 21 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 159 2S 0.00037 -0.00004 0.00000 0.00000 0.00017 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00004 0.00000 -0.00003 -0.00009 166 3PX 0.00000 -0.00023 0.00000 -0.00013 -0.00012 167 3PY 0.00000 0.00013 0.00000 -0.00001 0.00000 168 3PZ 0.00000 -0.00023 0.00000 -0.00007 -0.00017 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 -0.00001 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 0.00000 0.00000 181 3PX 0.00003 0.00203 0.00000 0.00001 0.00000 182 3PY 0.00000 0.00004 0.00000 0.00000 -0.00001 183 3PZ -0.00017 0.00486 0.00000 0.00000 0.00001 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 2PY 0.38130 92 2PZ 0.00000 0.38501 93 3S 0.00000 0.00000 0.30554 94 3PX 0.00000 0.00000 0.00000 0.08490 95 3PY 0.09982 0.00000 0.00000 0.00000 0.08708 96 3PZ 0.00000 0.10522 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00047 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00280 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00138 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.01178 0.02604 0.03145 0.03749 0.00802 104 2S 0.00707 0.01702 0.00443 0.03795 0.00728 105 14 H 1S 0.01234 0.01678 0.03414 0.04416 0.00779 106 2S 0.00724 0.01079 0.00507 0.04178 0.00616 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00001 -0.00007 0.00001 109 2PX 0.00000 0.00000 0.00003 -0.00007 -0.00001 110 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 111 2PZ 0.00000 0.00000 -0.00008 -0.00011 0.00002 112 3S -0.00001 0.00003 0.00011 -0.00059 -0.00003 113 3PX 0.00002 0.00002 0.00057 0.00049 0.00008 114 3PY 0.00000 0.00001 0.00015 0.00001 -0.00003 115 3PZ 0.00001 0.00000 -0.00021 -0.00060 0.00010 116 4XX 0.00000 0.00000 0.00002 0.00002 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 -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 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2S 0.00000 -0.00001 -0.00038 -0.00005 -0.00004 124 2PX 0.00000 -0.00001 -0.00029 0.00000 -0.00012 125 2PY 0.00000 -0.00001 -0.00028 0.00000 0.00005 126 2PZ -0.00001 -0.00001 -0.00036 -0.00009 -0.00031 127 3S -0.00009 -0.00122 -0.00483 0.00014 -0.00036 128 3PX -0.00022 -0.00004 -0.00048 -0.00007 -0.00069 129 3PY 0.00003 -0.00052 -0.00144 -0.00039 -0.00008 130 3PZ 0.00003 -0.00075 -0.00193 0.00011 -0.00021 131 4XX 0.00000 0.00000 0.00001 0.00000 -0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 133 4ZZ 0.00000 0.00000 0.00002 0.00001 -0.00002 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 136 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00001 137 17 C 1S 0.00000 0.00000 0.00002 0.00005 0.00000 138 2S 0.00000 -0.00013 -0.00047 -0.00040 0.00000 139 2PX 0.00000 -0.00019 -0.00065 -0.00004 0.00000 140 2PY 0.00001 0.00000 0.00000 0.00000 0.00018 141 2PZ 0.00000 -0.00035 -0.00211 0.00028 0.00000 142 3S 0.00000 -0.00017 0.00093 -0.00216 0.00000 143 3PX 0.00000 -0.00257 -0.00126 0.00039 0.00000 144 3PY 0.00006 0.00000 0.00000 0.00000 0.00076 145 3PZ 0.00000 -0.00008 -0.00280 -0.00044 0.00000 146 4XX 0.00000 -0.00001 -0.00005 0.00002 0.00000 147 4YY 0.00000 0.00000 -0.00010 -0.00002 0.00000 148 4ZZ 0.00000 0.00008 0.00032 0.00001 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XZ 0.00000 0.00004 0.00001 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00004 0.00006 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00013 0.00002 0.00000 156 20 H 1S 0.00000 0.00000 0.00007 -0.00002 0.00001 157 2S 0.00001 0.00037 0.00128 -0.00003 0.00007 158 21 H 1S 0.00000 0.00000 -0.00015 -0.00015 0.00001 159 2S -0.00001 0.00000 -0.00134 0.00044 -0.00009 160 22 O 1S 0.00000 0.00000 0.00001 0.00001 0.00000 161 2S 0.00000 0.00000 -0.00014 -0.00011 -0.00001 162 2PX 0.00000 0.00000 0.00001 -0.00006 -0.00006 163 2PY 0.00000 0.00000 0.00004 0.00005 -0.00002 164 2PZ 0.00000 0.00000 0.00002 -0.00021 -0.00008 165 3S 0.00000 -0.00013 -0.00141 -0.00083 -0.00003 166 3PX -0.00001 -0.00020 0.00026 -0.00024 -0.00027 167 3PY -0.00001 -0.00002 0.00023 0.00019 -0.00018 168 3PZ -0.00001 0.00004 0.00018 -0.00104 -0.00039 169 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 170 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 173 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00001 0.00001 0.00001 177 2PX 0.00000 0.00000 0.00003 0.00000 -0.00002 178 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00001 179 2PZ 0.00000 0.00000 0.00000 0.00002 -0.00002 180 3S 0.00000 0.00001 0.00016 0.00005 -0.00003 181 3PX -0.00001 0.00002 0.00043 -0.00001 -0.00031 182 3PY 0.00000 0.00001 0.00007 -0.00028 -0.00005 183 3PZ 0.00000 0.00000 0.00010 0.00022 -0.00014 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 3PZ 0.09966 97 4XX 0.00000 0.00112 98 4YY 0.00000 -0.00013 0.00123 99 4ZZ 0.00000 -0.00003 -0.00010 0.00093 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00093 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.01756 0.00213 -0.00083 -0.00027 0.00136 104 2S 0.01775 0.00219 -0.00133 -0.00015 0.00031 105 14 H 1S 0.01168 0.00318 -0.00087 -0.00067 0.00163 106 2S 0.01004 0.00316 -0.00135 -0.00107 0.00036 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00004 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00007 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 0.00023 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00033 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00018 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00007 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.00001 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 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 123 2S -0.00028 0.00000 0.00000 0.00000 0.00000 124 2PX -0.00023 0.00000 0.00000 0.00000 0.00000 125 2PY -0.00039 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00012 0.00000 0.00000 0.00000 0.00000 127 3S -0.00484 0.00003 0.00001 -0.00004 -0.00001 128 3PX -0.00011 0.00001 -0.00001 0.00001 0.00000 129 3PY -0.00140 0.00001 0.00003 -0.00005 0.00001 130 3PZ -0.00141 0.00003 0.00000 -0.00001 -0.00001 131 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 132 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 136 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00009 0.00000 0.00000 0.00000 0.00000 138 2S -0.00174 0.00000 0.00000 0.00001 0.00000 139 2PX -0.00177 0.00000 0.00000 0.00002 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00448 0.00000 0.00000 0.00003 0.00000 142 3S 0.00046 0.00002 -0.00007 0.00013 0.00000 143 3PX -0.00288 0.00004 -0.00003 0.00005 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 145 3PZ -0.00161 -0.00003 -0.00008 0.00020 0.00000 146 4XX -0.00048 0.00000 0.00000 0.00000 0.00000 147 4YY -0.00011 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00100 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00003 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00004 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00030 0.00000 0.00000 0.00000 0.00000 157 2S 0.00399 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00003 0.00001 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00007 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00035 0.00000 0.00000 0.00000 0.00000 163 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00049 0.00000 0.00000 0.00000 0.00000 165 3S -0.00123 0.00001 0.00000 -0.00001 0.00000 166 3PX 0.00191 0.00002 0.00000 -0.00002 0.00000 167 3PY -0.00021 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00210 0.00001 0.00000 -0.00001 0.00000 169 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 170 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00001 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 179 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 180 3S 0.00027 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00014 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00031 0.00000 0.00000 0.00000 0.00000 183 3PZ -0.00010 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 101 102 103 104 105 101 4XZ 0.00129 102 4YZ 0.00000 0.00085 103 13 H 1S 0.00277 0.00066 0.21534 104 2S 0.00062 0.00013 0.11192 0.15203 105 14 H 1S 0.00209 0.00044 -0.00050 -0.00736 0.21466 106 2S 0.00050 0.00008 -0.00744 -0.02040 0.10880 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00002 -0.00011 113 3PX 0.00000 0.00000 0.00000 -0.00002 0.00012 114 3PY 0.00000 0.00000 0.00000 -0.00001 0.00003 115 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00026 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 0.00001 0.00000 0.00012 0.00007 128 3PX 0.00000 -0.00001 0.00000 -0.00009 0.00001 129 3PY 0.00001 0.00000 0.00001 0.00012 -0.00004 130 3PZ 0.00000 0.00001 0.00000 0.00004 0.00006 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 0.00010 0.00000 139 2PX 0.00002 0.00000 0.00000 0.00015 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 141 2PZ 0.00005 0.00000 0.00000 0.00023 -0.00001 142 3S 0.00011 0.00000 0.00005 0.00092 -0.00044 143 3PX 0.00003 0.00000 0.00014 0.00151 -0.00004 144 3PY 0.00000 -0.00003 0.00002 0.00019 -0.00005 145 3PZ 0.00018 0.00000 0.00006 0.00115 -0.00084 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 0.00000 -0.00015 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00002 0.00037 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00004 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00006 0.00003 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00005 -0.00017 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.15501 107 15 C 1S 0.00000 2.04971 108 2S -0.00010 -0.01413 0.34149 109 2PX -0.00007 0.00000 0.00000 0.42249 110 2PY -0.00007 0.00000 0.00000 0.00000 0.29843 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00070 -0.02739 0.20762 0.00000 0.00000 113 3PX 0.00040 0.00000 0.00000 0.08934 0.00000 114 3PY 0.00043 0.00000 0.00000 0.00000 0.04066 115 3PZ -0.00021 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00001 -0.00140 0.00018 0.00000 0.00000 117 4YY 0.00001 -0.00104 -0.00718 0.00000 0.00000 118 4ZZ -0.00002 -0.00137 -0.00089 0.00000 0.00000 119 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00007 0.00000 -0.00010 -0.00035 -0.00003 124 2PX 0.00001 0.00000 -0.00023 -0.00058 -0.00038 125 2PY 0.00000 0.00000 -0.00018 -0.00018 0.00001 126 2PZ 0.00008 0.00000 -0.00009 -0.00028 -0.00018 127 3S 0.00150 0.00006 -0.00079 -0.00310 0.00049 128 3PX 0.00005 0.00010 -0.00101 -0.00169 -0.00245 129 3PY -0.00011 0.00008 -0.00132 -0.00049 -0.00059 130 3PZ 0.00083 0.00003 -0.00001 -0.00113 -0.00060 131 4XX 0.00000 0.00000 0.00000 0.00006 -0.00002 132 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 133 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00002 134 4XY 0.00000 0.00000 0.00003 0.00006 0.00001 135 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 137 17 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 138 2S -0.00032 0.00000 -0.00010 -0.00035 -0.00003 139 2PX -0.00003 0.00000 -0.00023 -0.00058 -0.00038 140 2PY -0.00004 0.00000 -0.00018 -0.00018 0.00001 141 2PZ -0.00110 0.00000 -0.00009 -0.00028 -0.00018 142 3S -0.00287 0.00006 -0.00079 -0.00310 0.00049 143 3PX -0.00003 0.00010 -0.00101 -0.00169 -0.00245 144 3PY -0.00005 0.00008 -0.00132 -0.00049 -0.00059 145 3PZ -0.00410 0.00003 -0.00001 -0.00113 -0.00060 146 4XX -0.00003 0.00000 0.00000 0.00006 -0.00002 147 4YY 0.00002 0.00000 -0.00001 -0.00002 0.00000 148 4ZZ 0.00005 0.00000 0.00001 0.00003 0.00002 149 4XY 0.00000 0.00000 0.00003 0.00006 0.00001 150 4XZ -0.00001 0.00000 0.00000 0.00003 0.00000 151 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 152 18 H 1S 0.00000 -0.00189 0.03360 0.09474 0.00000 153 2S 0.00011 -0.00129 0.01887 0.05547 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00004 -0.00001 0.00023 0.00023 0.00019 156 20 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 157 2S 0.00024 -0.00001 0.00023 0.00023 0.00019 158 21 H 1S -0.00013 -0.00182 0.03177 0.00206 0.00000 159 2S -0.00004 -0.00088 0.01389 0.00195 0.00000 160 22 O 1S -0.00001 0.00000 -0.00002 -0.00014 -0.00046 161 2S 0.00011 -0.00001 0.00039 0.00285 0.00900 162 2PX 0.00027 -0.00005 0.00260 -0.00003 0.01029 163 2PY 0.00001 -0.00024 0.01346 0.01217 0.02443 164 2PZ 0.00088 -0.00005 0.00248 0.00215 0.01035 165 3S 0.00143 0.00091 -0.01551 0.00294 0.00817 166 3PX 0.00203 -0.00028 0.00288 -0.00334 0.00878 167 3PY 0.00004 -0.00313 0.03083 0.01547 0.01976 168 3PZ 0.00486 -0.00035 0.00339 0.00144 0.01173 169 4XX -0.00002 0.00000 -0.00009 -0.00011 -0.00046 170 4YY -0.00006 -0.00017 0.00288 0.00194 0.00176 171 4ZZ 0.00003 0.00000 0.00001 0.00007 -0.00004 172 4XY 0.00000 -0.00006 0.00072 0.00004 0.00023 173 4XZ 0.00003 -0.00001 0.00011 0.00001 0.00011 174 4YZ 0.00000 -0.00008 0.00085 0.00058 0.00084 175 23 O 1S 0.00000 0.00000 -0.00002 -0.00014 -0.00046 176 2S 0.00000 -0.00001 0.00039 0.00285 0.00900 177 2PX -0.00001 -0.00005 0.00260 -0.00003 0.01029 178 2PY 0.00001 -0.00024 0.01346 0.01217 0.02443 179 2PZ -0.00002 -0.00005 0.00248 0.00215 0.01035 180 3S -0.00004 0.00091 -0.01551 0.00294 0.00817 181 3PX -0.00023 -0.00028 0.00288 -0.00334 0.00878 182 3PY 0.00013 -0.00313 0.03083 0.01547 0.01976 183 3PZ -0.00023 -0.00035 0.00339 0.00144 0.01173 184 4XX 0.00000 0.00000 -0.00009 -0.00011 -0.00046 185 4YY 0.00000 -0.00017 0.00288 0.00194 0.00176 186 4ZZ 0.00000 0.00000 0.00001 0.00007 -0.00004 187 4XY 0.00000 -0.00006 0.00072 0.00004 0.00023 188 4XZ 0.00000 -0.00001 0.00011 0.00001 0.00011 189 4YZ 0.00000 -0.00008 0.00085 0.00058 0.00084 111 112 113 114 115 111 2PZ 0.42352 112 3S 0.00000 0.22657 113 3PX 0.00000 0.00000 0.06343 114 3PY 0.00000 0.00000 0.00000 0.02918 115 3PZ 0.07770 0.00000 0.00000 0.00000 0.05832 116 4XX 0.00000 0.00120 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00773 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00172 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 C 1S 0.00000 0.00008 0.00022 0.00002 0.00007 123 2S -0.00012 -0.00085 -0.00252 -0.00026 -0.00085 124 2PX -0.00031 -0.00195 -0.00142 -0.00219 -0.00183 125 2PY -0.00012 -0.00146 -0.00119 0.00000 -0.00068 126 2PZ -0.00002 -0.00091 -0.00137 -0.00118 0.00002 127 3S -0.00109 -0.00031 -0.00578 0.00063 -0.00226 128 3PX -0.00198 -0.00131 -0.00170 -0.00281 -0.00045 129 3PY -0.00024 -0.00330 -0.00122 -0.00003 -0.00087 130 3PZ 0.00005 -0.00036 -0.00135 -0.00092 0.00000 131 4XX 0.00002 -0.00017 0.00001 -0.00032 0.00027 132 4YY -0.00001 -0.00014 -0.00021 0.00002 -0.00009 133 4ZZ 0.00001 0.00021 0.00035 0.00018 -0.00005 134 4XY 0.00004 0.00010 0.00009 -0.00004 0.00006 135 4XZ 0.00001 -0.00007 0.00006 -0.00004 -0.00002 136 4YZ 0.00000 0.00003 0.00004 -0.00002 0.00000 137 17 C 1S 0.00000 0.00008 0.00022 0.00002 0.00007 138 2S -0.00012 -0.00085 -0.00252 -0.00026 -0.00085 139 2PX -0.00031 -0.00195 -0.00142 -0.00219 -0.00183 140 2PY -0.00012 -0.00146 -0.00119 0.00000 -0.00068 141 2PZ -0.00002 -0.00091 -0.00137 -0.00118 0.00002 142 3S -0.00109 -0.00031 -0.00578 0.00063 -0.00226 143 3PX -0.00198 -0.00131 -0.00170 -0.00281 -0.00045 144 3PY -0.00024 -0.00330 -0.00122 -0.00003 -0.00087 145 3PZ 0.00005 -0.00036 -0.00135 -0.00092 0.00000 146 4XX 0.00002 -0.00017 0.00001 -0.00032 0.00027 147 4YY -0.00001 -0.00014 -0.00021 0.00002 -0.00009 148 4ZZ 0.00001 0.00021 0.00035 0.00018 -0.00005 149 4XY 0.00004 0.00010 0.00009 -0.00004 0.00006 150 4XZ 0.00001 -0.00007 0.00006 -0.00004 -0.00002 151 4YZ 0.00000 0.00003 0.00004 -0.00002 0.00000 152 18 H 1S 0.00679 0.03845 0.04904 0.00000 0.00085 153 2S 0.00531 0.02312 0.04169 0.00000 0.00051 154 19 H 1S 0.00000 0.00017 0.00019 0.00023 -0.00002 155 2S 0.00030 0.00154 0.00146 0.00136 -0.00014 156 20 H 1S 0.00000 0.00017 0.00019 0.00023 -0.00002 157 2S 0.00030 0.00154 0.00146 0.00136 -0.00014 158 21 H 1S 0.09703 0.04255 0.00078 0.00000 0.04067 159 2S 0.06196 0.02634 0.00095 0.00000 0.02673 160 22 O 1S -0.00011 0.00105 0.00014 -0.00018 0.00006 161 2S 0.00219 -0.01587 -0.00153 0.00079 -0.00073 162 2PX 0.00212 0.00154 -0.00046 0.00416 0.00203 163 2PY 0.01040 0.01018 0.00464 0.00047 0.00379 164 2PZ -0.00029 0.00183 0.00168 0.00573 0.00342 165 3S 0.00282 -0.06251 -0.00478 -0.00290 -0.00343 166 3PX 0.00126 0.00081 -0.00080 0.00443 0.00311 167 3PY 0.01404 0.02257 0.00709 -0.00002 0.00606 168 3PZ -0.00476 0.00196 0.00226 0.00898 0.00953 169 4XX -0.00002 0.00010 -0.00041 -0.00033 -0.00015 170 4YY 0.00165 0.00292 0.00090 0.00012 0.00080 171 4ZZ -0.00004 0.00057 0.00016 0.00040 -0.00019 172 4XY 0.00035 0.00025 0.00015 0.00004 0.00009 173 4XZ 0.00003 0.00002 0.00006 -0.00001 0.00002 174 4YZ 0.00006 0.00029 0.00011 0.00005 0.00027 175 23 O 1S -0.00011 0.00105 0.00014 -0.00018 0.00006 176 2S 0.00219 -0.01587 -0.00153 0.00079 -0.00073 177 2PX 0.00212 0.00154 -0.00046 0.00416 0.00203 178 2PY 0.01040 0.01018 0.00464 0.00047 0.00379 179 2PZ -0.00029 0.00183 0.00168 0.00573 0.00342 180 3S 0.00282 -0.06251 -0.00478 -0.00290 -0.00343 181 3PX 0.00126 0.00081 -0.00080 0.00443 0.00311 182 3PY 0.01404 0.02257 0.00709 -0.00002 0.00606 183 3PZ -0.00476 0.00196 0.00226 0.00898 0.00953 184 4XX -0.00002 0.00010 -0.00041 -0.00033 -0.00015 185 4YY 0.00165 0.00292 0.00090 0.00012 0.00080 186 4ZZ -0.00004 0.00057 0.00016 0.00040 -0.00019 187 4XY 0.00035 0.00025 0.00015 0.00004 0.00009 188 4XZ 0.00003 0.00002 0.00006 -0.00001 0.00002 189 4YZ 0.00006 0.00029 0.00011 0.00005 0.00027 116 117 118 119 120 116 4XX 0.00328 117 4YY -0.00041 0.00365 118 4ZZ -0.00054 -0.00054 0.00373 119 4XY 0.00000 0.00000 0.00000 0.00265 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00101 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00004 -0.00001 0.00001 0.00001 0.00000 124 2PX 0.00016 -0.00007 0.00003 0.00004 0.00005 125 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 126 2PZ 0.00008 -0.00002 0.00000 0.00001 0.00001 127 3S 0.00032 -0.00017 -0.00001 0.00004 -0.00008 128 3PX 0.00016 -0.00069 0.00071 -0.00012 0.00006 129 3PY 0.00000 0.00007 -0.00007 -0.00005 0.00001 130 3PZ 0.00046 -0.00018 -0.00007 -0.00001 0.00000 131 4XX 0.00000 0.00000 0.00001 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00004 -0.00001 0.00001 0.00001 0.00000 139 2PX 0.00016 -0.00007 0.00003 0.00004 0.00005 140 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 141 2PZ 0.00008 -0.00002 0.00000 0.00001 0.00001 142 3S 0.00032 -0.00017 -0.00001 0.00004 -0.00008 143 3PX 0.00016 -0.00069 0.00071 -0.00012 0.00006 144 3PY 0.00000 0.00007 -0.00007 -0.00005 0.00001 145 3PZ 0.00046 -0.00018 -0.00007 -0.00001 0.00000 146 4XX 0.00000 0.00000 0.00001 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00859 -0.00138 -0.00150 0.00000 0.00099 153 2S 0.00866 -0.00237 -0.00522 0.00000 0.00020 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00002 -0.00006 0.00001 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00002 -0.00006 0.00001 -0.00001 158 21 H 1S -0.00134 -0.00151 0.00954 0.00000 0.00017 159 2S -0.00571 -0.00374 0.01139 0.00000 0.00000 160 22 O 1S 0.00001 -0.00009 0.00001 -0.00005 -0.00001 161 2S -0.00034 0.00211 -0.00022 0.00105 0.00021 162 2PX 0.00002 0.00159 0.00019 -0.00009 0.00000 163 2PY 0.00013 -0.00054 -0.00003 0.00251 0.00095 164 2PZ 0.00034 0.00171 0.00011 0.00143 -0.00001 165 3S -0.00173 0.00645 -0.00155 0.00072 0.00008 166 3PX -0.00106 0.00194 0.00097 0.00053 -0.00002 167 3PY 0.00065 -0.00101 -0.00001 0.00098 0.00059 168 3PZ 0.00131 0.00253 -0.00137 0.00093 0.00017 169 4XX 0.00004 -0.00013 -0.00003 0.00000 0.00000 170 4YY 0.00000 -0.00007 0.00001 0.00013 0.00014 171 4ZZ -0.00004 -0.00005 0.00003 -0.00003 0.00000 172 4XY 0.00000 0.00010 0.00000 0.00000 0.00000 173 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00010 0.00000 0.00012 0.00000 175 23 O 1S 0.00001 -0.00009 0.00001 -0.00005 -0.00001 176 2S -0.00034 0.00211 -0.00022 0.00105 0.00021 177 2PX 0.00002 0.00159 0.00019 -0.00009 0.00000 178 2PY 0.00013 -0.00054 -0.00003 0.00251 0.00095 179 2PZ 0.00034 0.00171 0.00011 0.00143 -0.00001 180 3S -0.00173 0.00645 -0.00155 0.00072 0.00008 181 3PX -0.00106 0.00194 0.00097 0.00053 -0.00002 182 3PY 0.00065 -0.00101 -0.00001 0.00098 0.00059 183 3PZ 0.00131 0.00253 -0.00137 0.00093 0.00017 184 4XX 0.00004 -0.00013 -0.00003 0.00000 0.00000 185 4YY 0.00000 -0.00007 0.00001 0.00013 0.00014 186 4ZZ -0.00004 -0.00005 0.00003 -0.00003 0.00000 187 4XY 0.00000 0.00010 0.00000 0.00000 0.00000 188 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00010 0.00000 0.00012 0.00000 121 122 123 124 125 121 4YZ 0.00290 122 16 C 1S 0.00000 2.05238 123 2S 0.00000 -0.01288 0.32845 124 2PX 0.00000 0.00000 0.00000 0.33721 125 2PY 0.00000 0.00000 0.00000 0.00000 0.40986 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 -0.03565 0.23200 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.05926 0.00000 129 3PY -0.00002 0.00000 0.00000 0.00000 0.09448 130 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00001 -0.00108 -0.00526 0.00000 0.00000 132 4YY 0.00000 -0.00115 -0.00445 0.00000 0.00000 133 4ZZ 0.00000 -0.00131 -0.00082 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00015 0.00000 -0.00107 138 2S 0.00000 -0.00015 0.00383 0.00000 0.02318 139 2PX 0.00000 0.00000 0.00000 0.00168 0.00000 140 2PY 0.00000 -0.00107 0.02318 0.00000 0.08377 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00001 0.00065 0.00393 0.00000 0.02972 143 3PX 0.00000 0.00000 0.00000 0.00264 0.00000 144 3PY -0.00002 -0.00047 0.01326 0.00000 0.03162 145 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 0.00000 -0.00031 0.00000 -0.00104 147 4YY 0.00000 -0.00012 0.00294 0.00000 0.00392 148 4ZZ 0.00000 0.00000 -0.00027 0.00000 -0.00070 149 4XY 0.00000 0.00000 0.00000 0.00074 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00014 0.00056 0.00001 154 19 H 1S 0.00000 -0.00188 0.03136 -0.00004 0.01479 155 2S -0.00001 -0.00117 0.01371 -0.00013 0.00934 156 20 H 1S 0.00000 0.00000 -0.00012 0.00000 -0.00035 157 2S -0.00001 0.00014 -0.00213 0.00001 -0.00507 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00003 0.00003 0.00003 160 22 O 1S -0.00006 0.00000 0.00000 0.00000 0.00000 161 2S 0.00116 0.00000 -0.00001 -0.00003 -0.00003 162 2PX 0.00135 0.00000 -0.00002 0.00002 -0.00012 163 2PY 0.00243 0.00000 -0.00008 -0.00007 -0.00024 164 2PZ -0.00005 0.00000 0.00000 0.00000 -0.00004 165 3S 0.00094 -0.00001 -0.00031 -0.00072 0.00113 166 3PX 0.00087 0.00002 -0.00058 0.00017 -0.00194 167 3PY 0.00099 0.00008 -0.00244 -0.00113 -0.00399 168 3PZ 0.00100 0.00000 -0.00008 0.00008 -0.00067 169 4XX -0.00004 0.00000 0.00000 0.00000 -0.00003 170 4YY 0.00017 0.00000 -0.00001 -0.00001 -0.00005 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 172 4XY 0.00005 0.00000 0.00001 0.00001 0.00009 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00000 0.00000 0.00001 0.00002 175 23 O 1S -0.00006 0.00000 -0.00004 -0.00050 -0.00003 176 2S 0.00116 -0.00001 0.00071 0.00951 0.00083 177 2PX 0.00135 -0.00022 0.01197 0.03578 0.00495 178 2PY 0.00243 -0.00002 0.00128 0.00482 -0.00024 179 2PZ -0.00005 -0.00004 0.00225 0.00952 0.00073 180 3S 0.00094 0.00084 -0.00725 0.01394 -0.00199 181 3PX 0.00087 -0.00232 0.02360 0.03345 0.00692 182 3PY 0.00099 -0.00045 0.00404 0.00872 -0.00310 183 3PZ 0.00100 -0.00034 0.00391 0.00962 0.00100 184 4XX -0.00004 -0.00015 0.00219 0.00034 0.00087 185 4YY 0.00017 0.00000 -0.00001 0.00048 0.00000 186 4ZZ 0.00000 0.00000 -0.00019 -0.00036 0.00016 187 4XY 0.00005 -0.00006 0.00068 0.00142 0.00043 188 4XZ 0.00000 -0.00007 0.00073 0.00072 0.00012 189 4YZ 0.00001 -0.00001 0.00011 0.00036 0.00013 126 127 128 129 130 126 2PZ 0.41110 127 3S 0.00000 0.33641 128 3PX 0.00000 0.00000 0.05442 129 3PY 0.00000 0.00000 0.00000 0.08234 130 3PZ 0.08799 0.00000 0.00000 0.00000 0.06707 131 4XX 0.00000 -0.00727 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00229 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00188 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00065 0.00000 -0.00047 0.00000 138 2S 0.00000 0.00393 0.00000 0.01326 0.00000 139 2PX 0.00000 0.00000 0.00264 0.00000 0.00000 140 2PY 0.00000 0.02972 0.00000 0.03162 0.00000 141 2PZ 0.00045 0.00000 0.00000 0.00000 0.00312 142 3S 0.00000 -0.01844 0.00000 0.00659 0.00000 143 3PX 0.00000 0.00000 0.00247 0.00000 0.00000 144 3PY 0.00000 0.00659 0.00000 0.00971 0.00000 145 3PZ 0.00312 0.00000 0.00000 0.00000 0.00520 146 4XX 0.00000 -0.00121 0.00000 -0.00223 0.00000 147 4YY 0.00000 0.00448 0.00000 0.00300 0.00000 148 4ZZ 0.00000 -0.00157 0.00000 -0.00148 0.00000 149 4XY 0.00000 0.00000 0.00037 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00112 0.00000 0.00000 0.00000 0.00054 152 18 H 1S 0.00000 0.00013 0.00007 -0.00002 0.00009 153 2S 0.00006 0.00115 -0.00005 0.00013 0.00058 154 19 H 1S 0.08603 0.04160 0.00016 0.00688 0.04363 155 2S 0.05350 0.02400 0.00009 0.00670 0.03916 156 20 H 1S -0.00011 -0.00323 0.00000 -0.00290 -0.00031 157 2S -0.00152 -0.01203 0.00004 -0.00790 -0.00144 158 21 H 1S 0.00000 0.00005 0.00046 -0.00006 -0.00019 159 2S 0.00023 -0.00018 0.00315 -0.00017 -0.00128 160 22 O 1S 0.00000 -0.00009 0.00003 -0.00010 -0.00001 161 2S -0.00001 0.00146 -0.00034 0.00109 0.00012 162 2PX 0.00000 -0.00038 0.00013 -0.00128 0.00027 163 2PY -0.00001 -0.00317 0.00077 -0.00423 0.00020 164 2PZ 0.00000 -0.00009 0.00014 -0.00041 0.00007 165 3S -0.00045 0.00872 -0.00298 0.01037 -0.00055 166 3PX -0.00009 -0.00187 0.00019 -0.00378 0.00075 167 3PY -0.00031 -0.01433 0.00220 -0.01189 0.00056 168 3PZ -0.00009 -0.00047 0.00053 -0.00151 0.00032 169 4XX 0.00000 0.00002 0.00003 -0.00026 0.00005 170 4YY 0.00000 -0.00042 0.00008 -0.00055 0.00004 171 4ZZ 0.00000 -0.00005 0.00001 -0.00015 -0.00001 172 4XY 0.00000 -0.00001 0.00002 0.00007 0.00003 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00001 0.00002 0.00004 0.00001 175 23 O 1S -0.00013 0.00147 0.00015 -0.00014 0.00029 176 2S 0.00248 -0.02194 -0.00333 0.00169 -0.00346 177 2PX 0.01074 0.00932 0.00267 0.00105 0.00505 178 2PY 0.00093 0.00235 0.00038 0.00443 0.00033 179 2PZ -0.00026 -0.00024 0.01052 0.00037 0.00097 180 3S 0.00462 -0.07267 -0.01066 0.00050 -0.00774 181 3PX 0.01186 0.01574 0.00079 0.00149 0.00683 182 3PY 0.00188 0.00620 0.00118 0.00980 0.00074 183 3PZ -0.00449 -0.00248 0.01738 0.00067 0.00199 184 4XX 0.00121 0.00259 -0.00030 0.00040 0.00069 185 4YY 0.00009 0.00056 0.00049 -0.00013 0.00019 186 4ZZ -0.00005 0.00020 0.00031 0.00018 -0.00030 187 4XY 0.00047 0.00029 0.00004 0.00044 0.00008 188 4XZ 0.00013 0.00018 0.00005 0.00002 0.00028 189 4YZ -0.00001 0.00002 0.00014 0.00007 0.00002 131 132 133 134 135 131 4XX 0.00336 132 4YY -0.00031 0.00183 133 4ZZ -0.00046 -0.00012 0.00221 134 4XY 0.00000 0.00000 0.00000 0.00129 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00187 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 138 2S -0.00031 0.00294 -0.00027 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00074 0.00000 140 2PY -0.00104 0.00392 -0.00070 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00121 0.00448 -0.00157 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00037 0.00000 144 3PY -0.00223 0.00300 -0.00148 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 -0.00003 0.00000 0.00000 0.00000 147 4YY -0.00003 0.00002 -0.00003 0.00000 0.00000 148 4ZZ 0.00000 -0.00003 0.00002 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00005 0.00000 0.00001 0.00000 0.00002 154 19 H 1S -0.00151 -0.00092 0.00637 0.00001 0.00001 155 2S -0.00414 -0.00151 0.00674 0.00000 0.00001 156 20 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S 0.00025 -0.00025 0.00008 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00010 0.00001 -0.00013 -0.00001 -0.00008 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00007 0.00008 0.00005 -0.00005 -0.00001 166 3PX 0.00000 0.00002 0.00003 0.00010 0.00000 167 3PY -0.00011 0.00013 0.00004 0.00011 -0.00001 168 3PZ 0.00002 0.00001 -0.00001 0.00001 0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00009 0.00000 0.00001 -0.00003 -0.00005 176 2S 0.00220 -0.00010 -0.00020 0.00070 0.00100 177 2PX 0.00078 -0.00049 0.00021 0.00088 0.00342 178 2PY 0.00101 0.00014 0.00000 0.00058 0.00034 179 2PZ 0.00336 -0.00012 0.00008 0.00031 -0.00006 180 3S 0.00413 0.00024 -0.00130 0.00098 0.00102 181 3PX 0.00027 -0.00193 0.00141 0.00032 0.00170 182 3PY 0.00164 -0.00035 -0.00006 0.00123 0.00027 183 3PZ 0.00501 -0.00052 -0.00108 0.00014 0.00093 184 4XX -0.00002 -0.00006 0.00002 0.00004 0.00007 185 4YY 0.00010 -0.00003 0.00000 0.00003 0.00001 186 4ZZ -0.00011 0.00000 0.00002 0.00000 0.00000 187 4XY 0.00003 0.00001 -0.00002 -0.00002 0.00013 188 4XZ 0.00008 -0.00002 0.00000 0.00003 0.00000 189 4YZ 0.00009 0.00000 0.00000 -0.00002 0.00000 136 137 138 139 140 136 4YZ 0.00104 137 17 C 1S 0.00000 2.05238 138 2S 0.00000 -0.01288 0.32845 139 2PX 0.00000 0.00000 0.00000 0.33721 140 2PY 0.00000 0.00000 0.00000 0.00000 0.40986 141 2PZ 0.00112 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.03565 0.23200 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.05926 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.09448 145 3PZ 0.00054 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00108 -0.00526 0.00000 0.00000 147 4YY 0.00000 -0.00115 -0.00445 0.00000 0.00000 148 4ZZ 0.00000 -0.00131 -0.00082 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00013 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00014 0.00056 0.00001 154 19 H 1S 0.00214 0.00000 -0.00012 0.00000 -0.00035 155 2S 0.00042 0.00014 -0.00213 0.00001 -0.00507 156 20 H 1S 0.00006 -0.00188 0.03136 -0.00004 0.01479 157 2S 0.00028 -0.00117 0.01371 -0.00013 0.00934 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00003 0.00003 0.00003 160 22 O 1S 0.00000 0.00000 -0.00004 -0.00050 -0.00003 161 2S 0.00000 -0.00001 0.00071 0.00951 0.00083 162 2PX 0.00000 -0.00022 0.01197 0.03578 0.00495 163 2PY 0.00000 -0.00002 0.00128 0.00482 -0.00024 164 2PZ 0.00000 -0.00004 0.00225 0.00952 0.00073 165 3S 0.00000 0.00084 -0.00725 0.01394 -0.00199 166 3PX 0.00003 -0.00232 0.02360 0.03345 0.00692 167 3PY 0.00002 -0.00045 0.00404 0.00872 -0.00310 168 3PZ -0.00002 -0.00034 0.00391 0.00962 0.00100 169 4XX 0.00000 -0.00015 0.00219 0.00034 0.00087 170 4YY 0.00000 0.00000 -0.00001 0.00048 0.00000 171 4ZZ 0.00000 0.00000 -0.00019 -0.00036 0.00016 172 4XY 0.00000 -0.00006 0.00068 0.00142 0.00043 173 4XZ 0.00000 -0.00007 0.00073 0.00072 0.00012 174 4YZ 0.00000 -0.00001 0.00011 0.00036 0.00013 175 23 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 176 2S 0.00015 0.00000 -0.00001 -0.00003 -0.00003 177 2PX 0.00032 0.00000 -0.00002 0.00002 -0.00012 178 2PY 0.00013 0.00000 -0.00008 -0.00007 -0.00024 179 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 180 3S 0.00025 -0.00001 -0.00031 -0.00072 0.00113 181 3PX 0.00018 0.00002 -0.00058 0.00017 -0.00194 182 3PY 0.00026 0.00008 -0.00244 -0.00113 -0.00399 183 3PZ 0.00004 0.00000 -0.00008 0.00008 -0.00067 184 4XX 0.00002 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00001 0.00000 -0.00001 -0.00001 -0.00005 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 187 4XY -0.00001 0.00000 0.00001 0.00001 0.00009 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 141 142 143 144 145 141 2PZ 0.41110 142 3S 0.00000 0.33641 143 3PX 0.00000 0.00000 0.05442 144 3PY 0.00000 0.00000 0.00000 0.08234 145 3PZ 0.08799 0.00000 0.00000 0.00000 0.06707 146 4XX 0.00000 -0.00727 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00229 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00188 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00013 0.00007 -0.00002 0.00009 153 2S 0.00006 0.00115 -0.00005 0.00013 0.00058 154 19 H 1S -0.00011 -0.00323 0.00000 -0.00290 -0.00031 155 2S -0.00152 -0.01203 0.00004 -0.00790 -0.00144 156 20 H 1S 0.08603 0.04160 0.00016 0.00688 0.04363 157 2S 0.05350 0.02400 0.00009 0.00670 0.03916 158 21 H 1S 0.00000 0.00005 0.00046 -0.00006 -0.00019 159 2S 0.00023 -0.00018 0.00315 -0.00017 -0.00128 160 22 O 1S -0.00013 0.00147 0.00015 -0.00014 0.00029 161 2S 0.00248 -0.02194 -0.00333 0.00169 -0.00346 162 2PX 0.01074 0.00932 0.00267 0.00105 0.00505 163 2PY 0.00093 0.00235 0.00038 0.00443 0.00033 164 2PZ -0.00026 -0.00024 0.01052 0.00037 0.00097 165 3S 0.00462 -0.07267 -0.01066 0.00050 -0.00774 166 3PX 0.01186 0.01574 0.00079 0.00149 0.00683 167 3PY 0.00188 0.00620 0.00118 0.00980 0.00074 168 3PZ -0.00449 -0.00248 0.01738 0.00067 0.00199 169 4XX 0.00121 0.00259 -0.00030 0.00040 0.00069 170 4YY 0.00009 0.00056 0.00049 -0.00013 0.00019 171 4ZZ -0.00005 0.00020 0.00031 0.00018 -0.00030 172 4XY 0.00047 0.00029 0.00004 0.00044 0.00008 173 4XZ 0.00013 0.00018 0.00005 0.00002 0.00028 174 4YZ -0.00001 0.00002 0.00014 0.00007 0.00002 175 23 O 1S 0.00000 -0.00009 0.00003 -0.00010 -0.00001 176 2S -0.00001 0.00146 -0.00034 0.00109 0.00012 177 2PX 0.00000 -0.00038 0.00013 -0.00128 0.00027 178 2PY -0.00001 -0.00317 0.00077 -0.00423 0.00020 179 2PZ 0.00000 -0.00009 0.00014 -0.00041 0.00007 180 3S -0.00045 0.00872 -0.00298 0.01037 -0.00055 181 3PX -0.00009 -0.00187 0.00019 -0.00378 0.00075 182 3PY -0.00031 -0.01433 0.00220 -0.01189 0.00056 183 3PZ -0.00009 -0.00047 0.00053 -0.00151 0.00032 184 4XX 0.00000 0.00002 0.00003 -0.00026 0.00005 185 4YY 0.00000 -0.00042 0.00008 -0.00055 0.00004 186 4ZZ 0.00000 -0.00005 0.00001 -0.00015 -0.00001 187 4XY 0.00000 -0.00001 0.00002 0.00007 0.00003 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00001 0.00002 0.00004 0.00001 146 147 148 149 150 146 4XX 0.00336 147 4YY -0.00031 0.00183 148 4ZZ -0.00046 -0.00012 0.00221 149 4XY 0.00000 0.00000 0.00000 0.00129 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00187 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00005 0.00000 0.00001 0.00000 0.00002 154 19 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 155 2S 0.00025 -0.00025 0.00008 0.00000 0.00000 156 20 H 1S -0.00151 -0.00092 0.00637 0.00001 0.00001 157 2S -0.00414 -0.00151 0.00674 0.00000 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00010 0.00001 -0.00013 -0.00001 -0.00008 160 22 O 1S -0.00009 0.00000 0.00001 -0.00003 -0.00005 161 2S 0.00220 -0.00010 -0.00020 0.00070 0.00100 162 2PX 0.00078 -0.00049 0.00021 0.00088 0.00342 163 2PY 0.00101 0.00014 0.00000 0.00058 0.00034 164 2PZ 0.00336 -0.00012 0.00008 0.00031 -0.00006 165 3S 0.00413 0.00024 -0.00130 0.00098 0.00102 166 3PX 0.00027 -0.00193 0.00141 0.00032 0.00170 167 3PY 0.00164 -0.00035 -0.00006 0.00123 0.00027 168 3PZ 0.00501 -0.00052 -0.00108 0.00014 0.00093 169 4XX -0.00002 -0.00006 0.00002 0.00004 0.00007 170 4YY 0.00010 -0.00003 0.00000 0.00003 0.00001 171 4ZZ -0.00011 0.00000 0.00002 0.00000 0.00000 172 4XY 0.00003 0.00001 -0.00002 -0.00002 0.00013 173 4XZ 0.00008 -0.00002 0.00000 0.00003 0.00000 174 4YZ 0.00009 0.00000 0.00000 -0.00002 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 0.00001 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00007 0.00008 0.00005 -0.00005 -0.00001 181 3PX 0.00000 0.00002 0.00003 0.00010 0.00000 182 3PY -0.00011 0.00013 0.00004 0.00011 -0.00001 183 3PZ 0.00002 0.00001 -0.00001 0.00001 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 0.00001 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 151 152 153 154 155 151 4YZ 0.00104 152 18 H 1S 0.00000 0.22416 153 2S 0.00000 0.11539 0.16295 154 19 H 1S 0.00006 0.00000 0.00000 0.22184 155 2S 0.00028 0.00001 0.00024 0.11517 0.16283 156 20 H 1S 0.00214 0.00000 0.00000 -0.00002 -0.00109 157 2S 0.00042 0.00001 0.00024 -0.00109 -0.00382 158 21 H 1S 0.00000 -0.00074 -0.01175 0.00000 -0.00001 159 2S 0.00000 -0.01328 -0.04771 -0.00001 -0.00058 160 22 O 1S -0.00001 0.00000 0.00008 0.00000 0.00000 161 2S 0.00015 -0.00007 -0.00145 0.00000 0.00004 162 2PX 0.00032 -0.00022 -0.00475 0.00000 0.00008 163 2PY 0.00013 -0.00004 -0.00110 0.00000 0.00015 164 2PZ 0.00000 0.00002 0.00071 0.00000 -0.00002 165 3S 0.00025 -0.00192 -0.00377 0.00002 0.00061 166 3PX 0.00018 -0.00463 -0.01775 0.00002 0.00058 167 3PY 0.00026 -0.00032 -0.00269 0.00004 0.00133 168 3PZ 0.00004 0.00062 0.00320 0.00000 -0.00013 169 4XX 0.00002 0.00012 0.00088 0.00000 0.00001 170 4YY 0.00001 0.00000 -0.00030 0.00000 0.00002 171 4ZZ 0.00000 -0.00001 -0.00025 0.00000 -0.00002 172 4XY -0.00001 0.00004 -0.00003 0.00000 0.00000 173 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 174 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00001 175 23 O 1S 0.00000 0.00000 0.00008 0.00000 0.00014 176 2S 0.00000 -0.00007 -0.00145 -0.00007 -0.00204 177 2PX 0.00000 -0.00022 -0.00475 0.00000 0.00031 178 2PY 0.00000 -0.00004 -0.00110 0.00000 -0.00001 179 2PZ 0.00000 0.00002 0.00071 -0.00026 -0.00569 180 3S 0.00000 -0.00192 -0.00377 -0.00277 -0.01117 181 3PX 0.00003 -0.00463 -0.01775 0.00091 0.00433 182 3PY 0.00002 -0.00032 -0.00269 -0.00001 0.00001 183 3PZ -0.00002 0.00062 0.00320 -0.00536 -0.02174 184 4XX 0.00000 0.00012 0.00088 0.00002 -0.00002 185 4YY 0.00000 0.00000 -0.00030 0.00000 0.00002 186 4ZZ 0.00000 -0.00001 -0.00025 0.00009 0.00063 187 4XY 0.00000 0.00004 -0.00003 0.00000 0.00000 188 4XZ 0.00000 0.00000 -0.00001 0.00009 0.00011 189 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 156 157 158 159 160 156 20 H 1S 0.22184 157 2S 0.11517 0.16283 158 21 H 1S 0.00000 -0.00001 0.22505 159 2S -0.00001 -0.00058 0.12849 0.21975 160 22 O 1S 0.00000 0.00014 0.00000 0.00003 2.07574 161 2S -0.00007 -0.00204 -0.00004 -0.00041 -0.04131 162 2PX 0.00000 0.00031 0.00002 0.00082 0.00000 163 2PY 0.00000 -0.00001 -0.00003 -0.00088 0.00000 164 2PZ -0.00026 -0.00569 -0.00027 -0.00828 0.00000 165 3S -0.00277 -0.01117 -0.00178 -0.00424 -0.04182 166 3PX 0.00091 0.00433 0.00055 0.00398 0.00000 167 3PY -0.00001 0.00001 -0.00058 -0.00298 0.00000 168 3PZ -0.00536 -0.02174 -0.00661 -0.03300 0.00000 169 4XX 0.00002 -0.00002 -0.00001 -0.00028 -0.00054 170 4YY 0.00000 0.00002 0.00000 -0.00010 -0.00042 171 4ZZ 0.00009 0.00063 0.00008 0.00065 -0.00042 172 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 173 4XZ 0.00009 0.00011 0.00002 0.00007 0.00000 174 4YZ 0.00000 0.00001 0.00002 -0.00019 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00003 0.00000 176 2S 0.00000 0.00004 -0.00004 -0.00041 0.00000 177 2PX 0.00000 0.00008 0.00002 0.00082 0.00000 178 2PY 0.00000 0.00015 -0.00003 -0.00088 0.00000 179 2PZ 0.00000 -0.00002 -0.00027 -0.00828 0.00000 180 3S 0.00002 0.00061 -0.00178 -0.00424 -0.00002 181 3PX 0.00002 0.00058 0.00055 0.00398 0.00000 182 3PY 0.00004 0.00133 -0.00058 -0.00298 0.00003 183 3PZ 0.00000 -0.00013 -0.00661 -0.03300 0.00000 184 4XX 0.00000 0.00001 -0.00001 -0.00028 0.00000 185 4YY 0.00000 0.00002 0.00000 -0.00010 0.00000 186 4ZZ 0.00000 -0.00002 0.00008 0.00065 0.00000 187 4XY 0.00000 0.00000 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 161 162 163 164 165 161 2S 0.49703 162 2PX 0.00000 0.60698 163 2PY 0.00000 0.00000 0.66107 164 2PZ 0.00000 0.00000 0.00000 0.76271 165 3S 0.45745 0.00000 0.00000 0.00000 0.78378 166 3PX 0.00000 0.18549 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21354 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.25787 0.00000 169 4XX -0.00059 0.00000 0.00000 0.00000 -0.00171 170 4YY -0.00479 0.00000 0.00000 0.00000 -0.01358 171 4ZZ -0.00476 0.00000 0.00000 0.00000 -0.00710 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00041 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00010 0.00000 -0.00125 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00041 0.00000 -0.00125 0.00000 0.00717 181 3PX 0.00000 -0.00014 0.00000 0.00000 0.00000 182 3PY -0.00073 0.00000 -0.00639 0.00000 -0.00601 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00032 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.23649 167 3PY 0.00000 0.27751 168 3PZ 0.00000 0.00000 0.35383 169 4XX 0.00000 0.00000 0.00000 0.00107 170 4YY 0.00000 0.00000 0.00000 -0.00009 0.00280 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00073 0.00000 0.00000 0.00000 177 2PX -0.00014 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00601 0.00000 -0.00003 -0.00032 181 3PX -0.00120 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02572 0.00000 -0.00009 0.00006 183 3PZ 0.00000 0.00000 0.00027 0.00000 0.00000 184 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 187 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00072 172 4XY 0.00000 0.00151 173 4XZ 0.00000 0.00000 0.00049 174 4YZ 0.00000 0.00000 0.00000 0.00134 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07574 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04131 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04182 181 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 182 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00042 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49703 177 2PX 0.00000 0.60698 178 2PY 0.00000 0.00000 0.66107 179 2PZ 0.00000 0.00000 0.00000 0.76271 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 0.25787 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 0.27751 183 3PZ 0.00000 0.00000 0.35383 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 0.00049 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 0.23823 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 H 1S 0.53498 17 2S 0.33522 18 3 C 1S 1.99207 19 2S 0.70481 20 2PX 0.68837 21 2PY 0.76738 22 2PZ 0.60141 23 3S 0.52879 24 3PX 0.24978 25 3PY 0.19742 26 3PZ 0.37926 27 4XX 0.00056 28 4YY 0.00282 29 4ZZ -0.01856 30 4XY 0.01249 31 4XZ 0.00419 32 4YZ 0.00741 33 4 H 1S 0.53036 34 2S 0.33891 35 5 C 1S 1.99207 36 2S 0.70481 37 2PX 0.68837 38 2PY 0.76738 39 2PZ 0.60141 40 3S 0.52879 41 3PX 0.24978 42 3PY 0.19742 43 3PZ 0.37926 44 4XX 0.00056 45 4YY 0.00282 46 4ZZ -0.01856 47 4XY 0.01249 48 4XZ 0.00419 49 4YZ 0.00741 50 6 H 1S 0.53036 51 2S 0.33891 52 7 C 1S 1.99295 53 2S 0.68124 54 2PX 0.68961 55 2PY 0.72281 56 2PZ 0.68573 57 3S 0.59377 58 3PX 0.22731 59 3PY 0.29307 60 3PZ 0.23823 61 4XX -0.00487 62 4YY 0.01098 63 4ZZ -0.00444 64 4XY 0.00600 65 4XZ 0.01053 66 4YZ 0.00589 67 8 H 1S 0.53498 68 2S 0.33522 69 9 C 1S 1.99223 70 2S 0.68035 71 2PX 0.72683 72 2PY 0.68418 73 2PZ 0.68604 74 3S 0.59557 75 3PX 0.33935 76 3PY 0.27163 77 3PZ 0.27918 78 4XX 0.00595 79 4YY -0.00232 80 4ZZ -0.00199 81 4XY 0.00707 82 4XZ 0.00963 83 4YZ 0.00715 84 10 H 1S 0.53167 85 2S 0.32674 86 11 H 1S 0.53027 87 2S 0.31902 88 12 C 1S 1.99223 89 2S 0.68035 90 2PX 0.72683 91 2PY 0.68418 92 2PZ 0.68604 93 3S 0.59557 94 3PX 0.33935 95 3PY 0.27163 96 3PZ 0.27918 97 4XX 0.00595 98 4YY -0.00232 99 4ZZ -0.00199 100 4XY 0.00707 101 4XZ 0.00963 102 4YZ 0.00715 103 13 H 1S 0.53167 104 2S 0.32674 105 14 H 1S 0.53027 106 2S 0.31902 107 15 C 1S 1.99196 108 2S 0.70804 109 2PX 0.72340 110 2PY 0.54087 111 2PZ 0.72453 112 3S 0.44539 113 3PX 0.23824 114 3PY 0.10383 115 3PZ 0.23920 116 4XX 0.01351 117 4YY 0.00486 118 4ZZ 0.01365 119 4XY 0.01898 120 4XZ 0.00675 121 4YZ 0.02047 122 16 C 1S 1.99264 123 2S 0.69815 124 2PX 0.60438 125 2PY 0.70706 126 2PZ 0.71233 127 3S 0.48228 128 3PX 0.13475 129 3PY 0.23681 130 3PZ 0.25907 131 4XX 0.00560 132 4YY -0.00070 133 4ZZ 0.00763 134 4XY 0.01050 135 4XZ 0.01486 136 4YZ 0.00797 137 17 C 1S 1.99264 138 2S 0.69815 139 2PX 0.60438 140 2PY 0.70706 141 2PZ 0.71233 142 3S 0.48228 143 3PX 0.13475 144 3PY 0.23681 145 3PZ 0.25907 146 4XX 0.00560 147 4YY -0.00070 148 4ZZ 0.00763 149 4XY 0.01050 150 4XZ 0.01486 151 4YZ 0.00797 152 18 H 1S 0.54159 153 2S 0.31470 154 19 H 1S 0.53953 155 2S 0.31925 156 20 H 1S 0.53953 157 2S 0.31925 158 21 H 1S 0.54351 159 2S 0.33701 160 22 O 1S 1.99233 161 2S 0.89295 162 2PX 0.89246 163 2PY 0.95956 164 2PZ 1.06569 165 3S 1.01998 166 3PX 0.48929 167 3PY 0.56353 168 3PZ 0.62282 169 4XX 0.00515 170 4YY -0.00267 171 4ZZ -0.00986 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89295 177 2PX 0.89246 178 2PY 0.95956 179 2PZ 1.06569 180 3S 1.01998 181 3PX 0.48929 182 3PY 0.56353 183 3PZ 0.62282 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 5.070548 0.370090 0.345816 -0.041981 -0.051475 0.005506 2 H 0.370090 0.610101 -0.035311 -0.005881 0.006776 -0.000131 3 C 0.345816 -0.035311 4.978396 0.366283 0.654522 -0.047069 4 H -0.041981 -0.005881 0.366283 0.592960 -0.047069 -0.006582 5 C -0.051475 0.006776 0.654522 -0.047069 4.978396 0.366283 6 H 0.005506 -0.000131 -0.047069 -0.006582 0.366283 0.592960 7 C 0.009581 -0.000011 -0.051475 0.005506 0.345816 -0.041981 8 H -0.000011 0.000000 0.006776 -0.000131 -0.035311 -0.005881 9 C 0.345633 -0.040577 -0.025714 0.003483 -0.033367 -0.000176 10 H -0.030500 -0.002393 -0.004798 0.000493 0.002125 -0.000003 11 H -0.033509 -0.001200 0.005132 -0.000181 0.000880 0.000019 12 C -0.039856 0.005162 -0.033367 -0.000176 -0.025714 0.003483 13 H 0.001613 -0.000145 0.002125 -0.000003 -0.004798 0.000493 14 H 0.001503 -0.000134 0.000880 0.000019 0.005132 -0.000181 15 C 0.001076 -0.000360 -0.000127 0.000001 -0.000127 0.000001 16 C 0.347116 -0.036973 -0.033693 0.002220 -0.017402 0.000008 17 C -0.048201 0.005517 -0.017402 0.000008 -0.033693 0.002220 18 H -0.000426 -0.000002 0.000015 0.000000 0.000015 0.000000 19 H -0.063394 -0.004994 0.002431 0.000333 0.001584 0.000010 20 H 0.003266 -0.000168 0.001584 0.000010 0.002431 0.000333 21 H 0.002675 0.000073 -0.000110 0.000000 -0.000110 0.000000 22 O -0.001098 -0.000074 0.000846 0.000003 0.002474 -0.000051 23 O -0.045176 0.000839 0.002474 -0.000051 0.000846 0.000003 7 8 9 10 11 12 1 C 0.009581 -0.000011 0.345633 -0.030500 -0.033509 -0.039856 2 H -0.000011 0.000000 -0.040577 -0.002393 -0.001200 0.005162 3 C -0.051475 0.006776 -0.025714 -0.004798 0.005132 -0.033367 4 H 0.005506 -0.000131 0.003483 0.000493 -0.000181 -0.000176 5 C 0.345816 -0.035311 -0.033367 0.002125 0.000880 -0.025714 6 H -0.041981 -0.005881 -0.000176 -0.000003 0.000019 0.003483 7 C 5.070548 0.370090 -0.039856 0.001613 0.001503 0.345633 8 H 0.370090 0.610101 0.005162 -0.000145 -0.000134 -0.040577 9 C -0.039856 0.005162 5.086298 0.368588 0.362107 0.357692 10 H 0.001613 -0.000145 0.368588 0.591211 -0.035696 -0.030335 11 H 0.001503 -0.000134 0.362107 -0.035696 0.587262 -0.032808 12 C 0.345633 -0.040577 0.357692 -0.030335 -0.032808 5.086298 13 H -0.030500 -0.002393 -0.030335 -0.010652 0.004162 0.368588 14 H -0.033509 -0.001200 -0.032808 0.004162 -0.009996 0.362107 15 C 0.001076 -0.000360 0.000602 0.000015 -0.000480 0.000602 16 C -0.048201 0.005517 -0.025786 0.004510 -0.009894 -0.024581 17 C 0.347116 -0.036973 -0.024581 0.000201 0.002526 -0.025786 18 H -0.000426 -0.000002 0.000148 -0.000002 0.000119 0.000148 19 H 0.003266 -0.000168 0.006121 -0.000159 0.000255 0.000110 20 H -0.063394 -0.004994 0.000110 0.000008 -0.000040 0.006121 21 H 0.002675 0.000073 -0.001133 0.000022 0.000190 -0.001133 22 O -0.045176 0.000839 0.000883 -0.000019 -0.000389 -0.001634 23 O -0.001098 -0.000074 -0.001634 0.000158 0.009463 0.000883 13 14 15 16 17 18 1 C 0.001613 0.001503 0.001076 0.347116 -0.048201 -0.000426 2 H -0.000145 -0.000134 -0.000360 -0.036973 0.005517 -0.000002 3 C 0.002125 0.000880 -0.000127 -0.033693 -0.017402 0.000015 4 H -0.000003 0.000019 0.000001 0.002220 0.000008 0.000000 5 C -0.004798 0.005132 -0.000127 -0.017402 -0.033693 0.000015 6 H 0.000493 -0.000181 0.000001 0.000008 0.002220 0.000000 7 C -0.030500 -0.033509 0.001076 -0.048201 0.347116 -0.000426 8 H -0.002393 -0.001200 -0.000360 0.005517 -0.036973 -0.000002 9 C -0.030335 -0.032808 0.000602 -0.025786 -0.024581 0.000148 10 H -0.010652 0.004162 0.000015 0.004510 0.000201 -0.000002 11 H 0.004162 -0.009996 -0.000480 -0.009894 0.002526 0.000119 12 C 0.368588 0.362107 0.000602 -0.024581 -0.025786 0.000148 13 H 0.591211 -0.035696 0.000015 0.000201 0.004510 -0.000002 14 H -0.035696 0.587262 -0.000480 0.002526 -0.009894 0.000119 15 C 0.000015 -0.000480 4.641957 -0.057770 -0.057770 0.373222 16 C 0.000201 0.002526 -0.057770 4.895961 0.330847 0.002830 17 C 0.004510 -0.009894 -0.057770 0.330847 4.895961 0.002830 18 H -0.000002 0.000119 0.373222 0.002830 0.002830 0.617891 19 H 0.000008 -0.000040 0.005694 0.375348 -0.036498 0.000248 20 H -0.000159 0.000255 0.005694 -0.036498 0.375348 0.000248 21 H 0.000022 0.000190 0.352790 0.002013 0.002013 -0.073482 22 O 0.000158 0.009463 0.264208 -0.032037 0.227048 -0.033601 23 O -0.000019 -0.000389 0.264208 0.227048 -0.032037 -0.033601 19 20 21 22 23 1 C -0.063394 0.003266 0.002675 -0.001098 -0.045176 2 H -0.004994 -0.000168 0.000073 -0.000074 0.000839 3 C 0.002431 0.001584 -0.000110 0.000846 0.002474 4 H 0.000333 0.000010 0.000000 0.000003 -0.000051 5 C 0.001584 0.002431 -0.000110 0.002474 0.000846 6 H 0.000010 0.000333 0.000000 -0.000051 0.000003 7 C 0.003266 -0.063394 0.002675 -0.045176 -0.001098 8 H -0.000168 -0.004994 0.000073 0.000839 -0.000074 9 C 0.006121 0.000110 -0.001133 0.000883 -0.001634 10 H -0.000159 0.000008 0.000022 -0.000019 0.000158 11 H 0.000255 -0.000040 0.000190 -0.000389 0.009463 12 C 0.000110 0.006121 -0.001133 -0.001634 0.000883 13 H 0.000008 -0.000159 0.000022 0.000158 -0.000019 14 H -0.000040 0.000255 0.000190 0.009463 -0.000389 15 C 0.005694 0.005694 0.352790 0.264208 0.264208 16 C 0.375348 -0.036498 0.002013 -0.032037 0.227048 17 C -0.036498 0.375348 0.002013 0.227048 -0.032037 18 H 0.000248 0.000248 -0.073482 -0.033601 -0.033601 19 H 0.615010 -0.006017 -0.000608 0.002697 -0.042461 20 H -0.006017 0.615010 -0.000608 -0.042461 0.002697 21 H -0.000608 -0.000608 0.701778 -0.053404 -0.053404 22 O 0.002697 -0.042461 -0.053404 8.257476 -0.048508 23 O -0.042461 0.002697 -0.053404 -0.048508 8.257476 Mulliken charges: 1 1 C -0.148797 2 H 0.129801 3 C -0.118214 4 H 0.130735 5 C -0.118214 6 H 0.130735 7 C -0.148797 8 H 0.129801 9 C -0.280859 10 H 0.141595 11 H 0.150712 12 C -0.280859 13 H 0.141595 14 H 0.150712 15 C 0.206317 16 C 0.126690 17 C 0.126690 18 H 0.143710 19 H 0.141225 20 H 0.141225 21 H 0.119482 22 O -0.507641 23 O -0.507641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018996 3 C 0.012520 5 C 0.012520 7 C -0.018996 9 C 0.011448 12 C 0.011448 15 C 0.469508 16 C 0.267915 17 C 0.267915 22 O -0.507641 23 O -0.507641 APT charges: 1 1 C 0.045597 2 H -0.046242 3 C -0.029107 4 H 0.006839 5 C -0.029107 6 H 0.006839 7 C 0.045597 8 H -0.046242 9 C 0.072401 10 H -0.039032 11 H -0.023015 12 C 0.072401 13 H -0.039032 14 H -0.023015 15 C 0.841410 16 C 0.439905 17 C 0.439905 18 H -0.075987 19 H -0.066551 20 H -0.066551 21 H -0.105721 22 O -0.690647 23 O -0.690647 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000644 3 C -0.022268 5 C -0.022268 7 C -0.000644 9 C 0.010354 12 C 0.010354 15 C 0.659702 16 C 0.373354 17 C 0.373354 22 O -0.690647 23 O -0.690647 Electronic spatial extent (au): = 1323.8378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0000 Z= 0.1070 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4597 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4212 YY= -1.7995 ZZ= 1.3783 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0231 YYY= 0.0000 ZZZ= -2.8511 XYY= 8.7966 XXY= 0.0000 XXZ= 1.5948 XZZ= -5.9707 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7006 YYYY= -446.1380 ZZZZ= -383.2117 XXXY= 0.0000 XXXZ= -18.3462 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7472 ZZZY= 0.0000 XXYY= -234.1634 XXZZ= -209.6013 YYZZ= -135.7999 XXYZ= 0.0000 YYXZ= -4.0966 ZZXY= 0.0000 N-N= 6.768648642281D+02 E-N=-2.518921948808D+03 KE= 4.960157341579D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182388 15.889138 12 O -1.082178 2.272903 13 O -0.991856 2.736009 14 O -0.862673 1.369833 15 O -0.752367 1.586289 16 O -0.749561 1.504885 17 O -0.741182 1.507959 18 O -0.641570 1.710406 19 O -0.618470 1.581061 20 O -0.592237 1.505136 21 O -0.587799 1.480911 22 O -0.527941 1.019403 23 O -0.509545 1.090733 24 O -0.497700 1.537376 25 O -0.485261 1.473045 26 O -0.448348 1.147922 27 O -0.437963 1.530527 28 O -0.433314 1.390945 29 O -0.405296 1.380802 30 O -0.405044 1.341055 31 O -0.394953 1.177181 32 O -0.386049 1.201118 33 O -0.376009 1.489382 34 O -0.351925 1.595997 35 O -0.335969 2.232316 36 O -0.323677 1.652729 37 O -0.307107 1.458558 38 O -0.299961 1.564028 39 O -0.262196 2.081979 40 O -0.261261 1.597125 41 O -0.237735 1.751477 42 V 0.012001 1.420131 43 V 0.081308 0.928631 44 V 0.101525 1.057243 45 V 0.109085 0.991363 46 V 0.130885 1.874999 47 V 0.135916 1.155911 48 V 0.140622 1.546456 49 V 0.144995 1.066036 50 V 0.154699 1.194912 51 V 0.171914 1.351364 52 V 0.173280 1.563158 53 V 0.176102 1.276553 54 V 0.202035 1.723147 55 V 0.205304 1.205818 56 V 0.210667 1.601291 57 V 0.220242 1.666717 58 V 0.223651 1.690868 59 V 0.227627 1.186319 60 V 0.239906 1.564302 61 V 0.246743 1.897562 62 V 0.255221 1.660890 63 V 0.280589 1.671455 64 V 0.317096 2.495813 65 V 0.345307 1.893880 66 V 0.398420 2.188075 67 V 0.422391 2.115045 68 V 0.487671 1.683441 69 V 0.500291 1.874964 70 V 0.516241 1.797112 71 V 0.538632 1.935792 72 V 0.552038 2.649892 73 V 0.555047 2.022789 74 V 0.564200 2.301589 75 V 0.595792 2.315343 76 V 0.595977 2.435882 77 V 0.611270 2.342562 78 V 0.622505 2.207567 79 V 0.635244 2.521468 80 V 0.640669 2.283224 81 V 0.667165 2.358610 82 V 0.675206 2.460652 83 V 0.678649 2.701693 84 V 0.710876 2.371459 85 V 0.711421 2.257599 86 V 0.768237 2.206820 87 V 0.784682 2.153931 88 V 0.807886 2.693041 89 V 0.810953 2.249226 90 V 0.825026 2.395188 91 V 0.831578 2.609372 92 V 0.845348 2.784482 93 V 0.848273 2.792933 94 V 0.852546 2.492539 95 V 0.864612 2.688588 96 V 0.867537 2.607173 97 V 0.880279 2.586380 98 V 0.898999 2.533279 99 V 0.916035 2.689559 100 V 0.920731 2.403186 101 V 0.933705 2.518167 102 V 0.940889 2.862106 103 V 0.948589 2.797676 104 V 0.963654 2.540180 105 V 1.026819 2.599988 106 V 1.032058 2.802279 107 V 1.087934 2.312707 108 V 1.106552 2.872533 109 V 1.112240 3.112483 110 V 1.160047 2.386154 111 V 1.174791 2.557199 112 V 1.198247 2.562499 113 V 1.213516 2.288462 114 V 1.256043 2.482524 115 V 1.304692 2.609019 116 V 1.330206 2.550717 117 V 1.373054 2.938950 118 V 1.392207 2.868378 119 V 1.485240 2.626408 120 V 1.488909 2.678649 121 V 1.532444 2.725634 122 V 1.583312 2.743489 123 V 1.608994 2.758680 124 V 1.626639 2.900402 125 V 1.638737 2.834856 126 V 1.671436 2.897486 127 V 1.699201 2.985528 128 V 1.712287 3.009322 129 V 1.743284 2.988659 130 V 1.766138 3.038825 131 V 1.771460 3.106066 132 V 1.781176 3.047476 133 V 1.835456 3.347799 134 V 1.837235 3.057170 135 V 1.871272 3.326264 136 V 1.905989 3.274544 137 V 1.925466 3.387356 138 V 1.932741 3.290486 139 V 1.997072 3.525009 140 V 2.011353 3.877135 141 V 2.014799 3.693328 142 V 2.021782 3.390629 143 V 2.051476 3.637624 144 V 2.056796 3.502462 145 V 2.072630 3.515846 146 V 2.096435 3.527799 147 V 2.124974 3.542153 148 V 2.129598 3.629523 149 V 2.187377 3.452642 150 V 2.210558 3.741693 151 V 2.216165 3.874034 152 V 2.244081 3.805976 153 V 2.263052 3.674941 154 V 2.310619 3.759559 155 V 2.366546 3.767899 156 V 2.373209 3.814504 157 V 2.391226 3.785344 158 V 2.412335 3.733813 159 V 2.441145 4.009334 160 V 2.463030 3.895634 161 V 2.468379 3.929060 162 V 2.488339 3.944728 163 V 2.544564 3.988161 164 V 2.572867 4.036110 165 V 2.623857 4.313205 166 V 2.669987 4.162916 167 V 2.676457 4.200248 168 V 2.695471 4.183637 169 V 2.706654 4.236215 170 V 2.726969 4.238459 171 V 2.777134 4.474576 172 V 2.821746 4.340483 173 V 2.825683 4.374270 174 V 2.868957 4.647955 175 V 2.898675 4.626143 176 V 2.926769 4.663685 177 V 2.990723 4.591566 178 V 3.155956 5.126541 179 V 4.018668 10.853958 180 V 4.174555 10.154311 181 V 4.213952 10.609872 182 V 4.268068 10.215057 183 V 4.274131 10.388646 184 V 4.414555 10.638117 185 V 4.428030 10.558970 186 V 4.560058 10.554809 187 V 4.564672 10.637063 188 V 4.712798 11.132469 189 V 5.031563 12.107938 Total kinetic energy from orbitals= 4.960157341579D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.747 0.000 114.202 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 --- -9.1022 -1.7092 -0.0008 -0.0005 0.0005 6.7563 Low frequencies --- 109.2920 159.5674 236.6386 Diagonal vibrational polarizability: 12.0972887 3.4685446 9.7966107 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 -- 109.2902 159.5654 236.6379 Red. masses -- 5.2672 2.3093 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0515 7.8247 4.4605 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 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 3 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 4 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 5 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 6 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 7 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 8 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 9 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 10 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 11 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 12 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 13 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 14 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 15 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 16 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 17 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 18 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 19 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 20 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 21 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 22 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 23 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 4 5 6 A A A Frequencies -- 250.3962 349.9547 366.8587 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3645 0.0509 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 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 3 6 -0.01 0.03 -0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 4 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 5 6 0.01 0.03 0.03 0.08 0.00 0.13 0.03 0.17 0.01 6 1 0.03 0.03 0.04 0.26 0.00 0.48 0.08 0.24 0.02 7 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 8 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 9 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 10 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 11 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 12 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 13 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 14 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 15 6 0.00 -0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 16 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 17 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 18 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 19 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 20 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 21 1 0.00 0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 22 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 23 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 0.08 7 8 9 A A A Frequencies -- 397.2790 489.1129 584.4434 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9170 0.3600 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 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 3 6 0.14 0.02 0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 4 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 5 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 6 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 7 6 -0.10 0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 0.02 8 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 9 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 10 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 11 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 12 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 13 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 14 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 15 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 16 6 0.09 -0.09 0.04 -0.02 0.00 0.11 0.09 0.03 0.00 17 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 18 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 19 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 20 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 21 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 22 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 23 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 10 11 12 A A A Frequencies -- 621.1109 638.8545 717.0280 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3722 4.0469 37.2621 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 1 -0.02 -0.03 -0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 3 6 -0.16 -0.06 -0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 4 1 -0.31 0.02 -0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.60 5 6 0.16 -0.06 0.14 0.14 0.01 -0.07 0.04 0.00 0.12 6 1 0.31 0.02 0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.60 7 6 0.02 -0.03 -0.13 -0.03 0.30 0.01 0.02 -0.03 0.02 8 1 0.02 -0.03 0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 9 6 -0.01 0.11 0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 10 1 -0.07 0.09 0.24 0.07 0.07 0.04 0.06 -0.05 -0.09 11 1 -0.07 0.04 0.08 0.04 0.09 0.21 0.05 0.01 0.04 12 6 0.01 0.11 -0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 13 1 0.07 0.09 -0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 14 1 0.07 0.04 -0.08 0.04 -0.09 0.21 0.05 -0.01 0.04 15 6 0.00 0.05 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 16 6 0.05 -0.05 0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 17 6 -0.05 -0.05 -0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 18 1 0.00 0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 19 1 0.20 0.07 0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 20 1 -0.20 0.07 -0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 21 1 0.00 0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 22 8 -0.04 -0.02 0.02 0.02 0.00 0.03 -0.01 0.01 0.01 23 8 0.04 -0.02 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 744.0018 793.4587 797.3711 Red. masses -- 9.8958 5.1448 3.9113 Frc consts -- 3.2274 1.9084 1.4652 IR Inten -- 0.2186 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 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 0.20 0.20 -0.04 3 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 4 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 5 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 6 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 0.16 0.15 0.10 7 6 -0.04 0.04 -0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 8 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 9 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 10 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 11 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 12 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 13 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 14 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 15 6 -0.18 0.00 0.16 0.00 -0.04 0.00 -0.05 0.00 0.04 16 6 0.12 -0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 17 6 0.12 0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 18 1 -0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 19 1 0.03 -0.05 0.05 0.00 0.16 -0.18 -0.17 0.25 -0.13 20 1 0.03 0.05 0.05 0.00 0.16 0.18 -0.17 -0.25 -0.13 21 1 -0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 0.05 22 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 23 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 16 17 18 A A A Frequencies -- 832.7657 835.2469 870.3147 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4252 4.5306 7.1576 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 1 0.00 0.05 -0.07 -0.03 0.11 -0.13 -0.19 0.02 -0.38 3 6 0.06 0.01 -0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 4 1 0.07 0.01 -0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 5 6 0.06 -0.01 -0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 6 1 0.07 -0.01 -0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 7 6 -0.02 -0.05 -0.02 0.00 0.11 0.03 -0.04 -0.02 -0.10 8 1 0.00 -0.05 -0.07 0.03 0.11 0.13 -0.19 -0.02 -0.38 9 6 -0.10 0.05 0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 10 1 0.23 -0.28 -0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 11 1 0.19 0.34 0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.05 12 6 -0.10 -0.05 0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 13 1 0.23 0.28 -0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 14 1 0.19 -0.34 0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 16 6 0.02 0.00 0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 17 6 0.02 0.00 0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 18 1 0.00 0.00 -0.01 0.00 -0.10 0.00 0.02 0.00 0.00 19 1 -0.01 -0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 20 1 -0.01 0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 22 8 -0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 23 8 -0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 19 20 21 A A A Frequencies -- 952.4198 962.5329 964.1261 Red. masses -- 2.2592 2.4479 1.3996 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9591 0.2372 0.0042 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 1 -0.25 0.05 -0.02 -0.41 0.12 0.24 -0.10 0.00 0.05 3 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 0.09 0.00 0.07 4 1 0.35 -0.22 0.19 0.14 0.05 -0.10 -0.20 -0.08 -0.62 5 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 -0.09 0.00 -0.07 6 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 0.20 -0.08 0.62 7 6 0.08 0.04 0.02 -0.13 -0.11 0.05 0.03 -0.01 -0.01 8 1 0.25 0.05 0.02 -0.41 -0.12 0.24 0.10 0.00 -0.05 9 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 10 1 0.04 0.00 -0.17 -0.09 0.07 0.04 0.05 0.02 -0.15 11 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 12 6 0.05 -0.01 0.02 0.01 0.08 -0.01 0.04 0.01 0.02 13 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 -0.05 0.02 0.15 14 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 15 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 16 6 -0.01 0.00 0.12 -0.02 0.01 0.01 0.02 0.01 0.02 17 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.02 18 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 19 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 20 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 21 1 0.00 0.07 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 22 8 0.01 -0.07 0.00 0.01 0.02 0.01 0.01 0.00 0.00 23 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.5905 999.4881 1025.1723 Red. masses -- 2.7319 4.8962 4.5444 Frc consts -- 1.5699 2.8818 2.8140 IR Inten -- 37.0446 16.5812 10.8215 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 1 0.20 0.08 -0.12 0.29 -0.01 0.03 -0.11 0.25 -0.13 3 6 -0.06 -0.02 0.11 0.02 -0.01 0.02 -0.09 -0.09 0.05 4 1 -0.29 0.11 -0.16 -0.04 0.04 -0.02 -0.07 -0.13 0.05 5 6 0.06 -0.02 -0.11 0.02 0.01 0.02 0.09 -0.09 -0.05 6 1 0.29 0.11 0.16 -0.04 -0.04 -0.02 0.07 -0.13 -0.05 7 6 -0.05 0.08 0.05 0.03 0.01 -0.01 0.04 0.25 0.01 8 1 -0.20 0.08 0.12 0.29 0.01 0.03 0.11 0.25 0.13 9 6 0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 10 1 -0.08 -0.07 0.23 0.00 -0.06 0.03 -0.01 -0.10 -0.08 11 1 -0.04 -0.06 -0.21 0.01 0.07 -0.01 0.02 -0.13 -0.04 12 6 -0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 13 1 0.08 -0.07 -0.23 0.00 0.06 0.03 0.01 -0.10 0.08 14 1 0.04 -0.06 0.21 0.01 -0.07 -0.01 -0.02 -0.13 0.04 15 6 0.00 0.21 0.00 0.25 0.00 -0.21 0.00 -0.14 0.00 16 6 -0.09 -0.05 0.05 -0.25 0.09 0.12 0.14 -0.08 0.11 17 6 0.09 -0.05 -0.05 -0.25 -0.09 0.12 -0.14 -0.08 -0.11 18 1 0.00 0.30 0.00 0.26 0.00 -0.25 0.00 -0.31 0.00 19 1 -0.27 -0.01 0.06 -0.33 0.06 0.10 0.30 -0.20 0.07 20 1 0.27 -0.01 -0.06 -0.33 -0.06 0.10 -0.30 -0.20 -0.07 21 1 0.00 0.13 0.00 0.21 0.00 -0.20 0.00 -0.13 0.00 22 8 0.03 -0.08 -0.02 0.05 0.15 -0.01 0.01 0.09 0.01 23 8 -0.03 -0.08 0.02 0.05 -0.15 -0.01 -0.01 0.09 -0.01 25 26 27 A A A Frequencies -- 1029.8098 1052.1482 1066.6722 Red. masses -- 2.4747 2.1470 3.1893 Frc consts -- 1.5463 1.4003 2.1380 IR Inten -- 8.0642 1.0819 11.8223 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 1 -0.04 -0.04 0.00 -0.02 0.06 0.54 0.35 -0.01 0.01 3 6 0.04 0.01 -0.03 0.00 -0.04 -0.03 -0.04 0.02 -0.02 4 1 -0.06 0.20 0.06 0.10 -0.18 -0.05 -0.09 0.17 0.10 5 6 0.04 -0.01 -0.03 0.00 -0.04 0.03 0.04 0.02 0.02 6 1 -0.06 -0.20 0.06 -0.10 -0.18 0.05 0.09 0.17 -0.10 7 6 -0.08 0.05 0.07 0.01 0.05 -0.16 -0.10 0.00 -0.02 8 1 -0.04 0.04 0.00 0.02 0.06 -0.54 -0.35 -0.01 -0.01 9 6 0.01 0.18 -0.06 0.02 0.02 -0.07 -0.12 0.00 -0.01 10 1 -0.01 0.36 -0.14 -0.01 0.12 -0.09 0.12 -0.06 -0.33 11 1 -0.03 0.15 -0.10 0.02 0.11 -0.14 0.07 0.08 0.30 12 6 0.01 -0.18 -0.06 -0.02 0.02 0.07 0.12 0.00 0.01 13 1 -0.01 -0.36 -0.14 0.01 0.12 0.09 -0.12 -0.06 0.33 14 1 -0.03 -0.15 -0.10 -0.02 0.11 0.14 -0.07 0.08 -0.30 15 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 16 6 0.05 0.10 0.01 -0.07 -0.05 -0.07 0.16 -0.05 -0.07 17 6 0.05 -0.10 0.01 0.07 -0.05 0.07 -0.16 -0.05 0.07 18 1 0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 19 1 0.12 0.41 0.13 -0.09 -0.17 -0.12 -0.02 -0.05 -0.06 20 1 0.12 -0.41 0.13 0.09 -0.17 0.12 0.02 -0.05 0.06 21 1 -0.04 0.00 0.01 0.00 0.07 0.00 0.00 -0.10 0.00 22 8 -0.02 0.02 0.01 0.00 -0.01 -0.02 0.11 -0.05 -0.07 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 -- 1092.5913 1117.5018 1138.1742 Red. masses -- 2.8445 2.7902 2.1706 Frc consts -- 2.0007 2.0529 1.6567 IR Inten -- 24.3558 12.6037 130.2639 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 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 0.29 0.01 0.15 3 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 0.01 -0.01 4 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 -0.13 0.27 0.08 5 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 -0.01 -0.01 6 1 0.18 0.17 0.05 -0.03 -0.08 0.01 -0.13 -0.27 0.08 7 6 0.06 -0.03 0.16 0.09 -0.01 0.01 -0.02 -0.01 0.01 8 1 -0.26 -0.04 0.24 0.40 0.00 0.04 0.29 -0.01 0.15 9 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 0.02 -0.01 10 1 0.02 -0.11 0.08 -0.10 0.12 0.27 -0.02 0.14 -0.07 11 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 -0.01 -0.06 0.06 12 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 -0.01 13 1 0.02 0.11 0.08 0.10 0.12 -0.27 -0.02 -0.14 -0.07 14 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 -0.01 0.06 0.06 15 6 -0.02 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.19 16 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 -0.08 0.04 0.02 17 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 -0.08 -0.04 0.02 18 1 -0.03 0.00 0.07 0.00 -0.04 0.00 0.04 0.00 -0.24 19 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 -0.02 -0.27 -0.11 20 1 0.00 0.18 -0.08 -0.13 0.22 0.04 -0.02 0.27 -0.11 21 1 0.10 0.00 -0.03 0.00 -0.11 0.00 -0.40 0.00 0.21 22 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 0.09 -0.03 -0.09 23 8 0.04 0.02 0.00 -0.07 -0.04 0.05 0.09 0.03 -0.09 31 32 33 A A A Frequencies -- 1155.0888 1169.3513 1191.2041 Red. masses -- 1.2975 1.0812 2.0012 Frc consts -- 1.0199 0.8711 1.6730 IR Inten -- 26.5300 8.3612 111.0232 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 1 0.24 0.02 0.02 0.15 -0.02 0.32 0.00 0.01 0.09 3 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 4 1 -0.22 0.43 0.14 0.16 -0.30 -0.08 -0.05 0.10 0.04 5 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 6 1 -0.22 -0.43 0.14 0.16 0.30 -0.08 -0.05 -0.10 0.04 7 6 0.01 -0.02 0.03 -0.01 0.02 -0.02 0.02 -0.01 0.02 8 1 0.24 -0.02 0.02 0.15 0.02 0.32 0.00 -0.01 0.09 9 6 0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 10 1 0.00 0.05 -0.04 0.01 0.34 -0.25 0.01 0.04 -0.04 11 1 -0.01 -0.11 0.08 -0.01 0.01 0.02 0.00 0.04 -0.04 12 6 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 -0.05 -0.04 0.01 -0.34 -0.25 0.01 -0.04 -0.04 14 1 -0.01 0.11 0.08 -0.01 -0.01 0.02 0.00 -0.04 -0.04 15 6 -0.02 0.00 -0.09 -0.01 0.00 -0.03 0.21 0.00 0.04 16 6 0.02 -0.04 -0.03 0.02 0.01 0.00 0.05 -0.05 -0.03 17 6 0.02 0.04 -0.03 0.02 -0.01 0.00 0.05 0.05 -0.03 18 1 -0.11 0.00 0.26 -0.04 0.00 0.09 0.36 0.00 -0.62 19 1 -0.04 -0.23 -0.11 -0.07 -0.23 -0.10 -0.07 -0.18 -0.08 20 1 -0.04 0.23 -0.11 -0.07 0.23 -0.10 -0.07 0.18 -0.08 21 1 0.29 0.00 -0.12 0.09 0.00 -0.04 -0.49 0.00 0.13 22 8 -0.02 0.01 0.04 -0.01 0.01 0.01 -0.11 0.00 0.02 23 8 -0.02 -0.01 0.04 -0.01 -0.01 0.01 -0.11 0.00 0.02 34 35 36 A A A Frequencies -- 1208.3866 1219.2469 1268.6864 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3842 0.0095 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 1 -0.20 0.03 0.31 0.00 0.00 0.04 0.34 -0.01 0.06 3 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 4 1 -0.13 0.21 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 5 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 6 1 -0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 7 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 0.01 8 1 -0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 -0.01 -0.06 9 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 10 1 0.01 -0.02 0.05 0.01 0.01 -0.01 -0.04 0.39 -0.10 11 1 0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 -0.40 0.13 12 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 13 1 0.01 0.02 0.05 -0.01 0.01 0.01 0.04 0.39 0.10 14 1 0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 -0.40 -0.13 15 6 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 16 6 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 17 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 18 1 -0.03 0.00 0.05 0.00 0.71 0.00 0.00 -0.03 0.00 19 1 -0.06 -0.05 -0.02 -0.02 -0.07 -0.03 0.05 -0.15 -0.03 20 1 -0.06 0.05 -0.02 0.02 -0.07 0.03 -0.05 -0.15 0.03 21 1 0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 0.01 0.00 22 8 0.00 0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1732 1303.4489 1326.1217 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0144 0.5971 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 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 3 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 4 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 5 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 6 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 7 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 8 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 9 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 10 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 11 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.23 -0.15 12 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 13 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 14 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.23 0.15 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 17 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 19 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.09 20 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.09 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 22 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 23 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 40 41 42 A A A Frequencies -- 1338.2118 1348.1795 1372.8900 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 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 1 0.34 0.00 0.04 0.14 0.00 0.35 -0.47 -0.04 0.00 3 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 -0.02 0.01 0.01 4 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 -0.03 0.03 0.03 5 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 -0.02 -0.01 0.01 6 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 -0.03 -0.03 0.03 7 6 0.05 0.01 0.01 0.04 -0.01 0.05 0.09 0.05 -0.01 8 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 -0.47 0.04 0.00 9 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 0.05 -0.02 10 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 -0.08 0.06 11 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 -0.19 0.20 12 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 -0.05 -0.02 13 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 0.08 0.06 14 1 0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 0.19 0.20 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 0.12 0.00 17 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 -0.12 0.00 18 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 0.04 19 1 -0.13 0.43 0.17 0.07 0.14 0.06 0.06 -0.34 -0.19 20 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 0.06 0.34 -0.19 21 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 22 8 -0.02 0.02 0.02 0.00 0.01 0.00 -0.01 0.02 0.01 23 8 0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 -0.02 0.01 43 44 45 A A A Frequencies -- 1379.6279 1394.4732 1397.2940 Red. masses -- 1.2491 1.4869 1.3181 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2751 0.2830 1.3803 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 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 3 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 4 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 5 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 6 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 7 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 8 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 9 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 10 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 11 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 12 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 13 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 14 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 17 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 18 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 19 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 20 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -0.14 0.09 21 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 22 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 23 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1410.5438 1458.0968 1523.1319 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2594 1.1217 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 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 3 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 4 1 -0.20 0.42 0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 5 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.20 0.42 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 7 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 8 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 9 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 10 1 0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 11 1 0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 0.27 0.32 12 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 13 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 14 1 -0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 17 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 18 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 19 1 0.35 0.20 0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 20 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 0.01 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9174 1590.5934 1688.6067 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4806 4.9329 1.0689 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 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 3 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 8 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 -0.13 9 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 10 1 0.32 -0.24 -0.27 -0.05 0.03 0.04 -0.04 0.00 0.05 11 1 -0.29 -0.26 -0.31 0.05 0.05 0.04 0.04 0.01 0.06 12 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 13 1 0.32 0.24 -0.27 -0.05 -0.03 0.04 -0.04 0.00 0.05 14 1 -0.29 0.26 -0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 15 6 0.01 0.00 -0.01 0.07 0.00 -0.05 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 18 1 -0.02 0.00 0.11 -0.13 0.00 0.67 0.00 0.00 0.00 19 1 0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 20 1 0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 21 1 -0.11 0.00 0.02 -0.70 0.00 0.07 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3982 3066.3938 3068.2396 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8251 16.5052 90.0674 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 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 0.02 0.01 0.01 11 1 -0.01 0.00 0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.40 -0.17 0.26 0.02 -0.01 0.01 14 1 -0.01 0.00 0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 15 6 0.00 0.00 0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.18 0.00 0.07 0.00 0.00 0.00 0.94 0.00 0.24 19 1 0.00 0.01 -0.01 0.00 -0.03 0.07 0.00 0.04 -0.10 20 1 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 -0.04 -0.10 21 1 -0.14 0.00 -0.97 0.00 0.00 0.00 0.01 0.00 0.17 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4876 3076.0756 3087.0895 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7478 33.6990 75.0418 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 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 8 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 9 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 10 1 0.06 0.03 0.04 0.38 0.16 0.24 0.09 0.04 0.06 11 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 12 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 13 1 -0.06 0.03 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 14 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 17 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 18 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 19 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 20 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.8752 3099.6193 3100.3871 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2330 0.1985 5.4709 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 1 0.02 0.68 -0.01 0.00 0.03 0.00 0.02 0.61 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.02 7 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 8 1 -0.02 0.68 0.01 0.00 0.03 0.00 0.02 -0.61 -0.01 9 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 10 1 0.05 0.02 0.03 0.37 0.17 0.25 0.09 0.04 0.06 11 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 -0.11 0.04 0.05 12 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 13 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 0.09 -0.04 0.06 14 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 -0.11 -0.04 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 19 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 0.12 -0.29 20 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 -0.12 -0.29 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0332 3183.2191 3205.5097 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4642 8.3750 31.6063 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 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 4 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 5 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 6 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 20 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.206081528.167631667.70480 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): 2.01151 1.18098 1.08217 Zero-point vibrational energy 525833.6 (Joules/Mol) 125.67726 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.24 229.58 340.47 360.26 503.51 (Kelvin) 527.83 571.60 703.72 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.80 1534.70 1571.99 1607.83 1637.58 1661.91 1682.43 1713.87 1738.60 1754.22 1825.35 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.33 2010.39 2029.46 2097.87 2191.44 2217.03 2288.51 2429.53 4291.00 4411.85 4414.51 4422.06 4425.78 4441.63 4454.27 4459.66 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.787 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 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 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 0.848912D-77 -77.071137 -177.462852 Total V=0 0.112414D+16 15.050821 34.655797 Vib (Bot) 0.212738D-90 -90.672154 -208.780351 Vib (Bot) 1 0.187430D+01 0.272839 0.628235 Vib (Bot) 2 0.126715D+01 0.102826 0.236766 Vib (Bot) 3 0.829873D+00 -0.080988 -0.186482 Vib (Bot) 4 0.779305D+00 -0.108292 -0.249353 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640127 Vib (Bot) 6 0.497326D+00 -0.303359 -0.698510 Vib (Bot) 7 0.449535D+00 -0.347237 -0.799543 Vib (Bot) 8 0.339256D+00 -0.469473 -1.081001 Vib (Bot) 9 0.259569D+00 -0.585747 -1.348732 Vib (V=0) 0.281711D+02 1.449804 3.338298 Vib (V=0) 1 0.243985D+01 0.387362 0.891935 Vib (V=0) 2 0.186222D+01 0.270032 0.621772 Vib (V=0) 3 0.146886D+01 0.166980 0.384487 Vib (V=0) 4 0.142591D+01 0.154093 0.354813 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081066 0.186661 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043060 0.099149 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733438 13.201728 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071505 0.000033036 -0.000026933 2 1 0.000000218 0.000013139 0.000003836 3 6 0.000069598 -0.000046100 0.000038219 4 1 0.000000679 -0.000008629 -0.000004478 5 6 0.000069598 0.000046097 0.000038219 6 1 0.000000680 0.000008631 -0.000004479 7 6 -0.000071500 -0.000033036 -0.000026933 8 1 0.000000218 -0.000013137 0.000003836 9 6 -0.000002769 0.000059600 0.000021856 10 1 0.000010239 -0.000010827 0.000020261 11 1 -0.000042931 -0.000008721 -0.000009740 12 6 -0.000002769 -0.000059601 0.000021855 13 1 0.000010239 0.000010828 0.000020261 14 1 -0.000042932 0.000008721 -0.000009738 15 6 0.000225064 0.000000017 0.000207096 16 6 0.000053133 -0.000088841 -0.000018775 17 6 0.000053114 0.000088839 -0.000018780 18 1 -0.000093800 0.000000000 -0.000026097 19 1 0.000019517 0.000013396 0.000027686 20 1 0.000019519 -0.000013395 0.000027686 21 1 -0.000059550 -0.000000002 -0.000115542 22 8 -0.000072022 0.000089354 -0.000084654 23 8 -0.000072040 -0.000089367 -0.000084662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225064 RMS 0.000057740 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109203 RMS 0.000024757 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 0.00346 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 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 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26824 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 72.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054551 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R2 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R3 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R4 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R5 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R6 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R7 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R8 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R13 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R14 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R15 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R16 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R17 2.07300 -0.00009 0.00000 -0.00037 -0.00037 2.07262 R18 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R19 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R20 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R21 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R22 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R23 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R24 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R25 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 A1 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A2 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A3 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A4 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A5 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A6 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A7 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A8 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A9 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A10 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A11 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A12 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A13 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A14 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A15 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A16 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A17 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A18 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A19 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A20 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 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 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A24 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A25 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A26 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A27 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A28 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A29 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A30 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A31 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 A32 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A33 1.90358 -0.00001 0.00000 -0.00017 -0.00016 1.90341 A34 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A35 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A36 1.89054 0.00000 0.00000 -0.00026 -0.00026 1.89027 A37 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A38 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A39 1.98784 0.00001 0.00000 0.00041 0.00041 1.98825 A40 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A41 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A42 1.86952 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A43 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A44 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A45 1.98784 0.00001 0.00000 0.00041 0.00041 1.98825 A46 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A47 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A48 1.86952 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A49 1.90431 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A50 1.90431 -0.00002 0.00000 -0.00030 -0.00030 1.90401 D1 0.02378 0.00000 0.00000 -0.00031 -0.00031 0.02348 D2 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D3 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D4 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D5 2.12767 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D6 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D7 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D8 1.03275 0.00000 0.00000 -0.00018 -0.00018 1.03256 D9 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D10 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D11 -3.08730 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D12 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D13 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D14 -1.07838 -0.00001 0.00000 -0.00024 -0.00024 -1.07862 D15 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D16 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D17 0.96322 0.00000 0.00000 0.00024 0.00024 0.96346 D18 -1.12870 0.00001 0.00000 0.00024 0.00024 -1.12847 D19 0.97519 0.00000 0.00000 0.00015 0.00015 0.97534 D20 -1.17198 0.00001 0.00000 0.00030 0.00030 -1.17167 D21 3.01928 0.00002 0.00000 0.00030 0.00030 3.01958 D22 -1.05299 0.00001 0.00000 0.00009 0.00009 -1.05290 D23 3.08303 0.00001 0.00000 0.00025 0.00025 3.08327 D24 0.99110 0.00002 0.00000 0.00024 0.00024 0.99134 D25 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D29 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D30 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D31 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D32 -0.02378 0.00000 0.00000 0.00031 0.00031 -0.02348 D33 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D34 -2.12767 0.00002 0.00000 0.00043 0.00043 -2.12724 D35 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D36 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D37 3.08730 0.00001 0.00000 0.00025 0.00025 3.08754 D38 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D39 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D40 -1.03275 0.00000 0.00000 0.00018 0.00018 -1.03256 D41 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D42 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D43 1.07838 0.00001 0.00000 0.00024 0.00024 1.07862 D44 -0.97519 0.00000 0.00000 -0.00015 -0.00015 -0.97534 D45 1.17198 -0.00001 0.00000 -0.00030 -0.00030 1.17167 D46 -3.01928 -0.00002 0.00000 -0.00030 -0.00030 -3.01958 D47 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D48 -0.96322 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D49 1.12870 -0.00001 0.00000 -0.00024 -0.00024 1.12847 D50 1.05299 -0.00001 0.00000 -0.00009 -0.00009 1.05290 D51 -3.08303 -0.00001 0.00000 -0.00025 -0.00025 -3.08327 D52 -0.99110 -0.00002 0.00000 -0.00024 -0.00024 -0.99134 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D55 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D56 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D59 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D60 -2.07757 0.00001 0.00000 0.00016 0.00016 -2.07740 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.40318 -0.00002 0.00000 0.00186 0.00186 2.40504 D63 -1.78135 0.00004 0.00000 0.00273 0.00273 -1.77862 D64 0.33340 0.00000 0.00000 0.00231 0.00231 0.33571 D65 -2.40318 0.00002 0.00000 -0.00186 -0.00186 -2.40504 D66 1.78135 -0.00004 0.00000 -0.00273 -0.00273 1.77862 D67 -0.33340 0.00000 0.00000 -0.00231 -0.00231 -0.33571 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12165 0.00000 0.00000 0.00016 0.00016 -2.12149 D70 2.14031 0.00001 0.00000 0.00041 0.00041 2.14072 D71 2.12165 0.00000 0.00000 -0.00016 -0.00016 2.12149 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02123 0.00001 0.00000 0.00026 0.00026 -2.02097 D74 -2.14031 -0.00001 0.00000 -0.00041 -0.00041 -2.14072 D75 2.02123 -0.00001 0.00000 -0.00026 -0.00026 2.02097 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89051 0.00001 0.00000 0.00133 0.00133 -1.88918 D78 0.19963 0.00000 0.00000 0.00138 0.00138 0.20101 D79 2.27787 0.00000 0.00000 0.00124 0.00124 2.27912 D80 1.89051 -0.00001 0.00000 -0.00133 -0.00133 1.88918 D81 -0.19963 0.00000 0.00000 -0.00138 -0.00138 -0.20101 D82 -2.27787 0.00000 0.00000 -0.00124 -0.00124 -2.27912 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004754 0.001800 NO RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-3.319023D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d)|C9H12O2|DT2315|14- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.7919134176,-1.295713353,-0.0 258625709|H,-0.8160914488,-2.3892859106,-0.048403304|C,-2.01386931,-0. 6697619098,-0.6655806722|H,-2.8196038628,-1.2757542073,-1.071630491|C, -2.0138695037,0.6697603375,-0.6655817193|H,-2.8196042442,1.2757517542, -1.0716324768|C,-0.7919137964,1.2957131266,-0.0258645922|H,-0.81609213 07,2.3892856403,-0.0484070314|C,-0.6942821356,-0.7773040502,1.43592847 77|H,-1.5404344393,-1.168391787,2.0095654452|H,0.2153538763,-1.1768384 411,1.8960069596|C,-0.6942823504,0.7773061385,1.4359272662|H,-1.540434 7434,1.1683945319,2.0095636519|H,0.2153535733,1.1768414978,1.896005079 1|C,2.2962389615,0.000000522,0.3066263947|C,0.4328946037,-0.7773138052 ,-0.8240924837|C,0.4328944126,0.7773126839,-0.8240936696|H,3.364466007 1,0.000000508,0.0570967392|H,0.4057566364,-1.1855391923,-1.8391092991| H,0.4057563467,1.18553649,-1.8391111209|H,2.1768772815,0.0000013423,1. 402894561|O,1.6908421669,1.1449310468,-0.2567329169|O,1.6908425171,-1. 1449309599,-0.2567312267||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5 8488|RMSD=3.201e-009|RMSF=5.774e-005|ZeroPoint=0.2002795|Thermal=0.208 3244|Dipole=-0.5490364,0.,0.0427256|DipoleDeriv=-0.0934783,-0.0103414, -0.0304523,-0.0369917,0.2105178,-0.003421,-0.029755,0.0071728,0.019752 6,0.019889,-0.0057027,-0.0003294,-0.0085616,-0.1712456,-0.0085593,0.00 96555,-0.0153872,0.012631,0.052287,0.0089463,0.1353993,-0.0258659,0.00 20615,-0.022408,0.1695096,-0.0283386,-0.1416683,-0.0594966,-0.0583345, -0.0940961,-0.063347,-0.0012273,-0.0311229,-0.0921496,-0.0267109,0.081 2407,0.052287,-0.0089461,0.1353993,0.0258661,0.0020615,0.0224078,0.169 5095,0.0283384,-0.1416684,-0.0594966,0.0583344,-0.0940962,0.0633469,-0 .0012272,0.031123,-0.0921497,0.026711,0.0812406,-0.0934783,0.0103413,- 0.0304523,0.0369916,0.2105178,0.0034207,-0.029755,-0.0071731,0.0197526 ,0.019889,0.0057027,-0.0003294,0.0085617,-0.1712456,0.0085596,0.009655 5,0.0153875,0.012631,0.1120108,0.043801,-0.0192763,0.029271,0.0231314, 0.0106843,0.0075683,-0.0341466,0.082062,-0.0663174,-0.0798738,0.111834 5,-0.0338584,-0.015229,0.0337649,0.0783923,0.0315582,-0.0355489,-0.063 5224,0.0753393,-0.1033561,0.0332128,0.0008867,0.0041148,-0.0891414,0.0 427419,-0.0064098,0.1120108,-0.043801,-0.0192763,-0.029271,0.0231314,- 0.0106843,0.0075683,0.0341467,0.082062,-0.0663175,0.079874,0.1118344,0 .0338585,-0.0152291,-0.0337649,0.0783923,-0.0315582,-0.0355489,-0.0635 223,-0.0753395,-0.103356,-0.0332129,0.0008866,-0.0041148,-0.0891413,-0 .0427419,-0.0064097,0.9415021,0.0000001,0.162254,0.0000003,0.8342563,0 .,0.3133627,0.,0.7484705,0.8119669,0.0160147,0.105559,-0.0844689,0.131 1983,-0.0291548,0.0930531,0.0755849,0.3765512,0.8119669,-0.0160143,0.1 05559,0.0844693,0.1311982,0.0291553,0.093053,-0.0755846,0.3765513,-0.2 591059,0.,0.0130921,0.,0.027144,0.,0.0558946,0.,0.0040022,-0.0378246,- 0.0165451,-0.0028903,-0.0004673,-0.0038783,-0.0505168,0.0013327,-0.077 7057,-0.1579511,-0.0378246,0.0165451,-0.0028904,0.0004673,-0.0038781,0 .0505166,0.0013326,0.0777054,-0.1579514,-0.0217099,0.,0.0519096,0.,-0. 0374759,-0.0000002,-0.0570573,-0.0000002,-0.2579771,-1.0058576,0.06585 53,-0.2160202,0.0640369,-0.5881775,0.0847603,-0.3045654,0.0829284,-0.4 779071,-1.0058576,-0.0658558,-0.2160201,-0.0640375,-0.5881778,-0.08476 02,-0.3045653,-0.0829283,-0.4779068|Polar=96.242582,0.0000061,87.39930 17,6.4690494,-0.0000057,78.9712768|PG=C01 [X(C9H12O2)]|NImag=0||0.4216 2439,-0.01377447,0.65553883,0.01666998,-0.01049723,0.41450170,-0.04992 426,-0.00720555,-0.00084923,0.05355505,-0.00543475,-0.31465812,-0.0046 6209,0.00642861,0.33837501,-0.00043971,-0.00690383,-0.04904012,0.00020 001,0.00549032,0.05491356,-0.15215108,0.03631720,-0.04416163,0.0020776 3,-0.00188529,0.00185405,0.50404762,0.02766966,-0.11240448,0.01623214, 0.02980096,-0.00957202,0.01490788,0.08566292,0.82503701,-0.04165322,0. 01936627,-0.08609260,0.00167565,-0.00091316,-0.00080757,0.18043876,0.0 4396144,0.23776516,-0.00979931,-0.01319082,-0.00594801,0.00124669,0.00 026567,0.00059414,-0.20877009,-0.11825282,-0.08864719,0.21408602,0.010 95625,0.01003328,0.00479982,-0.00085479,0.00088431,-0.00037426,-0.1146 5682,-0.14396630,-0.05745399,0.12661749,0.14991066,-0.00729927,-0.0068 0266,0.00085565,0.00058980,0.00013388,0.00033273,-0.08844837,-0.059628 94,-0.07799217,0.09687545,0.06374730,0.07091292,0.00250202,0.02958005, 0.00057360,-0.00514539,0.00225069,-0.00310751,-0.10145923,0.00196047,- 0.02291817,0.00447226,-0.02643825,-0.00012377,0.50404768,0.02141675,-0 .02062635,0.01199752,0.00124375,-0.00011849,0.00073343,-0.00196038,-0. 53234617,-0.00069497,0.00208084,-0.01118987,0.00121660,-0.08566273,0.8 2503682,-0.00119615,0.01550930,0.00301494,-0.00312987,0.00121793,-0.00 053131,-0.02291817,0.00069570,-0.06577264,-0.00040338,-0.01349454,0.00 519668,0.18043891,-0.04396230,0.23776530,0.00359865,-0.00011234,-0.003 77840,0.00015527,-0.00010116,-0.00016640,0.00447225,-0.00208083,-0.000 40338,-0.00068727,0.00045408,0.00308765,-0.20877016,0.11825266,-0.0886 4739,0.21408610,-0.00206052,-0.00537881,-0.00147480,0.00159630,-0.0005 4093,0.00080209,0.02643826,-0.01118985,0.01349457,-0.00045408,0.001237 69,-0.00020684,0.11465666,-0.14396605,0.05745406,-0.12661732,0.1499103 8,-0.00453360,-0.00011857,0.00917711,-0.00013044,-0.00007147,0.0003680 0,-0.00012381,-0.00121658,0.00519667,0.00308765,0.00020683,-0.00531863 ,-0.08844856,0.05962902,-0.07799235,0.09687567,-0.06374739,0.07091312, -0.00904591,0.00082648,-0.00113695,-0.00057062,-0.00002208,0.00004233, 0.00250203,-0.02141674,-0.00119611,0.00359865,0.00206052,-0.00453360,- 0.15215106,-0.02766974,-0.04165317,-0.00979931,-0.01095627,-0.00729925 ,0.42162438,-0.00082648,-0.00404988,0.00036424,-0.00001740,0.00098776, 0.00012035,-0.02958004,-0.02062641,-0.01550927,0.00011234,-0.00537881, 0.00011859,-0.03631728,-0.11240456,-0.01936625,0.01319081,0.01003328,0 .00680264,0.01377444,0.65553888,-0.00113695,-0.00036425,-0.01017259,-0 .00003675,0.00000379,-0.00073947,0.00057365,-0.01199748,0.00301498,-0. 00377840,0.00147482,0.00917711,-0.04416157,-0.01623212,-0.08609255,-0. 00594802,-0.00479984,0.00085565,0.01666998,0.01049686,0.41450166,-0.00 057062,0.00001740,-0.00003675,0.00013504,0.00000906,-0.00001195,-0.005 14539,-0.00124375,-0.00312987,0.00015527,-0.00159630,-0.00013043,0.002 07764,-0.02980095,0.00167569,0.00124669,0.00085479,0.00058980,-0.04992 426,0.00720562,-0.00084924,0.05355505,0.00002208,0.00098776,-0.0000037 9,-0.00000906,0.00000147,0.00001157,-0.00225070,-0.00011850,-0.0012179 4,0.00010116,-0.00054093,0.00007147,0.00188530,-0.00957205,0.00091318, -0.00026567,0.00088431,-0.00013389,0.00543482,-0.31465810,0.00466251,- 0.00642869,0.33837499,0.00004233,-0.00012036,-0.00073947,-0.00001195,- 0.00001157,0.00017667,-0.00310750,-0.00073344,-0.00053131,-0.00016640, -0.00080208,0.00036800,0.00185405,-0.01490786,-0.00080755,0.00059414,0 .00037426,0.00033273,-0.00043972,0.00690425,-0.04904014,0.00020002,-0. 00549076,0.05491358,-0.07166913,-0.00301944,-0.00536349,-0.00024739,-0 .00024982,-0.00061162,-0.00605659,-0.00439874,-0.02824263,-0.00244505, 0.00143571,-0.00083091,-0.00115487,0.00201554,-0.00175051,-0.00050879, -0.00014212,0.00149388,-0.00103195,0.00104685,-0.00262259,0.00102067,0 .00005454,-0.00058935,0.61050265,0.00087048,-0.08836337,-0.01657570,-0 .00225348,-0.00845131,-0.03234269,-0.00606111,0.00818157,0.00774205,0. 00159983,-0.00041971,-0.00028974,-0.00128924,-0.00580436,0.00069034,0. 00012317,-0.00021754,-0.00147256,0.00433981,-0.01711004,0.01524187,-0. 00004560,0.00099130,0.00043097,-0.00549833,0.45470077,0.00119705,-0.02 315712,-0.13944632,-0.00002102,-0.00012015,-0.00020241,-0.01317764,0.0 0515989,-0.02217059,0.00064361,0.00021455,-0.00096084,-0.00203669,-0.0 0419085,0.00162795,-0.00007699,-0.00047550,0.00040068,0.00210615,0.030 88648,0.00295866,-0.00051550,0.00157476,-0.00609685,-0.01241817,-0.073 13541,0.47859471,0.00267146,0.00168997,-0.00283760,0.00010991,0.000385 65,0.00054154,0.00113991,0.00066011,-0.00081999,0.00015720,-0.00015703 ,0.00014034,-0.00020061,-0.00054896,-0.00000266,0.00000586,-0.00000513 ,0.00002123,0.00056933,0.00067799,0.00013281,-0.00002523,0.00006632,-0 .00007646,-0.21303932,-0.07282724,0.10737446,0.22645079,0.01001188,0.0 0433253,-0.00655027,0.00035536,0.00046175,0.00058434,0.00054186,0.0002 7894,0.00068191,-0.00004114,0.00005828,0.00011437,-0.00029153,-0.00012 929,-0.00029148,0.00009362,0.00006296,0.00005602,-0.00071116,-0.003868 35,-0.00143671,0.00013076,-0.00032652,0.00120070,-0.07227550,-0.079027 95,0.04937301,0.07701205,0.08966206,0.02419503,0.01087029,-0.01938154, -0.00010707,-0.00025837,0.00129937,0.00163284,-0.00118133,0.00156879,- 0.00007911,0.00001794,-0.00028524,0.00005157,0.00100734,0.00071554,0.0 0000128,0.00005184,-0.00012404,-0.00074448,0.00040653,-0.00045839,-0.0 0005954,0.00006765,-0.00011396,0.10550801,0.05017253,-0.11780774,-0.11 623908,-0.04985977,0.12919574,-0.00054739,0.00022626,-0.00061053,0.000 08230,-0.00034018,-0.00037625,0.00043063,0.00039615,-0.00074037,0.0000 7281,0.00002303,-0.00016928,-0.00014853,-0.00092553,-0.00044820,-0.000 04357,0.00002512,0.00009719,0.00047831,-0.00076815,0.00032417,-0.00003 293,-0.00006174,0.00016034,-0.23526093,0.07921627,-0.09096785,-0.02177 607,0.00875225,-0.01109206,0.25452563,-0.01060857,0.00421153,-0.005168 77,-0.00026906,0.00033812,0.00061795,0.00084573,-0.00000232,-0.0021487 9,-0.00033102,0.00011682,0.00003734,-0.00086319,-0.00011164,-0.0010409 9,-0.00001983,0.00008914,0.00016021,0.00063210,-0.00356597,-0.00064542 ,0.00003650,-0.00031108,0.00126526,0.07811995,-0.08221818,0.04140540,- 0.00956632,0.00433522,-0.00569622,-0.08337811,0.09146940,-0.02682045,0 .01084811,-0.01554033,0.00019805,-0.00027350,0.00114284,0.00077155,-0. 00268975,-0.00507256,-0.00079415,0.00051455,-0.00049807,-0.00045435,0. 00041197,-0.00025807,-0.00008969,0.00013836,0.00045518,0.00004925,-0.0 0007192,-0.00118891,0.00005219,0.00008160,-0.00011550,-0.08824218,0.04 138691,-0.09202214,0.01516450,-0.00683265,0.00874698,0.09953798,-0.041 82816,0.10057639,-0.00103195,-0.00104685,-0.00262258,0.00102067,-0.000 05455,-0.00058935,-0.00115487,-0.00201554,-0.00175051,-0.00050879,0.00 014212,0.00149388,-0.00605660,0.00439869,-0.02824264,-0.00244505,-0.00 143571,-0.00083090,-0.07166913,0.00301944,-0.00536350,-0.00024739,0.00 024982,-0.00061163,-0.08115715,0.00177558,0.00052157,0.00124968,-0.023 55524,-0.00125866,0.00235437,0.02514006,0.00106049,0.61050265,-0.00433 980,-0.01711011,-0.01524184,0.00004560,0.00099130,-0.00043098,0.001289 24,-0.00580436,-0.00069033,-0.00012317,-0.00021754,0.00147256,0.006061 09,0.00818155,-0.00774211,-0.00159983,-0.00041971,0.00028974,-0.000870 48,-0.08836331,0.01657562,0.00225348,-0.00845126,0.03234270,-0.0017755 5,-0.16302245,0.00418301,0.00250156,-0.01341457,-0.00163223,-0.0022541 1,-0.01186390,-0.00211718,0.00549835,0.45470100,0.00210617,-0.03088645 ,0.00295873,-0.00051550,-0.00157477,-0.00609684,-0.00203669,0.00419086 ,0.00162795,-0.00007699,0.00047550,0.00040068,-0.01317764,-0.00515994, -0.02217057,0.00064361,-0.00021455,-0.00096084,0.00119705,0.02315704,- 0.13944638,-0.00002103,0.00012016,-0.00020246,0.00052157,-0.00418287,- 0.07890725,-0.00255628,0.01565043,0.00138934,0.00211504,0.01156155,0.0 0019224,-0.01241821,0.07313545,0.47859448,0.00056933,-0.00067798,0.000 13281,-0.00002523,-0.00006632,-0.00007645,-0.00020061,0.00054896,-0.00 000266,0.00000586,0.00000513,0.00002123,0.00113991,-0.00066011,-0.0008 1999,0.00015720,0.00015703,0.00014034,0.00267146,-0.00168998,-0.002837 60,0.00010991,-0.00038565,0.00054154,0.00124968,-0.00250156,-0.0025562 8,0.00187412,-0.00010411,-0.00018338,0.00066890,0.00033185,0.00007715, -0.21303936,0.07282737,0.10737437,0.22645083,0.00071116,-0.00386835,0. 00143671,-0.00013076,-0.00032652,-0.00120070,0.00029153,-0.00012929,0. 00029148,-0.00009362,0.00006296,-0.00005602,-0.00054186,0.00027894,-0. 00068191,0.00004114,0.00005828,-0.00011437,-0.01001184,0.00433252,0.00 655023,-0.00035536,0.00046175,-0.00058433,0.02355524,-0.01341459,-0.01 565041,0.00010411,0.00163591,-0.00018436,0.00009738,-0.00374756,-0.000 79010,0.07227562,-0.07902807,-0.04937305,-0.07701219,0.08966218,-0.000 74448,-0.00040653,-0.00045840,-0.00005954,-0.00006765,-0.00011396,0.00 005157,-0.00100734,0.00071554,0.00000128,-0.00005184,-0.00012404,0.001 63284,0.00118133,0.00156878,-0.00007911,-0.00001794,-0.00028524,0.0241 9504,-0.01087032,-0.01938153,-0.00010707,0.00025837,0.00129938,-0.0012 5869,0.00163226,0.00138937,-0.00018338,0.00018436,0.00135205,-0.000211 74,0.00060300,-0.00012059,0.10550791,-0.05017256,-0.11780759,-0.116238 98,0.04985980,0.12919559,0.00047831,0.00076815,0.00032417,-0.00003293, 0.00006174,0.00016034,-0.00014853,0.00092553,-0.00044820,-0.00004357,- 0.00002512,0.00009719,0.00043063,-0.00039615,-0.00074037,0.00007281,-0 .00002303,-0.00016928,-0.00054739,-0.00022627,-0.00061053,0.00008230,0 .00034018,-0.00037625,0.00235438,0.00225412,0.00211504,0.00066890,-0.0 0009738,-0.00021174,0.00156894,-0.00006633,0.00019809,-0.23526090,-0.0 7921646,-0.09096771,-0.02177607,-0.00875228,-0.01109205,0.25452559,-0. 00063210,-0.00356597,0.00064543,-0.00003650,-0.00031109,-0.00126526,0. 00086319,-0.00011164,0.00104099,0.00001983,0.00008914,-0.00016021,-0.0 0084573,-0.00000232,0.00214878,0.00033102,0.00011682,-0.00003734,0.010 60853,0.00421153,0.00516874,0.00026906,0.00033812,-0.00061795,-0.02514 005,-0.01186392,-0.01156153,-0.00033185,-0.00374756,-0.00060300,0.0000 6633,0.00152226,-0.00010427,-0.07812013,-0.08221836,-0.04140544,0.0095 6634,0.00433524,0.00569622,0.08337831,0.09146958,0.00004925,0.00007192 ,-0.00118891,0.00005219,-0.00008160,-0.00011550,-0.00045436,-0.0004119 7,-0.00025807,-0.00008969,-0.00013836,0.00045518,0.00077155,0.00268974 ,-0.00507257,-0.00079415,-0.00051455,-0.00049807,-0.02682046,-0.010848 15,-0.01554032,0.00019805,0.00027350,0.00114284,0.00106053,0.00211720, 0.00019225,0.00007715,0.00079011,-0.00012060,0.00019809,0.00010427,0.0 0108230,-0.08824204,-0.04138694,-0.09202200,0.01516448,0.00683266,0.00 874696,0.09953783,0.04182819,0.10057625,-0.00261829,0.00096160,-0.0020 7906,0.00051123,0.00014670,-0.00034395,-0.00102815,0.00041308,0.000136 77,0.00010290,0.00003929,0.00003170,-0.00102815,-0.00041308,0.00013677 ,0.00010290,-0.00003929,0.00003170,-0.00261828,-0.00096160,-0.00207906 ,0.00051123,-0.00014670,-0.00034395,-0.00027843,-0.00051632,0.00092100 ,0.00003702,0.00006740,-0.00037157,-0.00110492,0.00028925,0.00101703,- 0.00027843,0.00051632,0.00092100,0.00003702,-0.00006740,-0.00037157,-0 .00110492,-0.00028925,0.00101703,0.66150231,0.00378141,-0.00331897,0.0 0082055,-0.00088198,-0.00063051,0.00013446,-0.00029469,0.00084364,-0.0 0293972,0.00076075,-0.00067943,0.00021170,0.00029469,0.00084364,0.0029 3972,-0.00076075,-0.00067943,-0.00021169,-0.00378140,-0.00331897,-0.00 082055,0.00088198,-0.00063051,-0.00013446,0.00022114,0.00171100,-0.000 07740,0.00040757,-0.00075684,-0.00041827,-0.00042374,-0.00033835,0.002 04982,-0.00022114,0.00171100,0.00007740,-0.00040757,-0.00075684,0.0004 1827,0.00042374,-0.00033836,-0.00204982,0.00000007,0.38549425,0.003431 06,-0.00073126,0.00168369,0.00004020,0.00001932,-0.00045014,0.00034276 ,0.00094057,-0.00130262,0.00012937,-0.00001035,0.00036311,0.00034276,- 0.00094057,-0.00130262,0.00012938,0.00001035,0.00036311,0.00343106,0.0 0073127,0.00168369,0.00004020,-0.00001932,-0.00045014,0.00162840,-0.00 023440,0.00132366,-0.00078512,0.00000450,-0.00061499,0.00085283,0.0020 7291,-0.00060726,0.00162840,0.00023440,0.00132366,-0.00078512,-0.00000 450,-0.00061499,0.00085283,-0.00207291,-0.00060726,-0.00625287,0.00000 018,0.58960242,-0.09732810,-0.02763078,0.04094261,-0.00127495,0.000506 52,-0.00003459,-0.03617378,0.00426140,0.00167038,-0.00026656,0.0002592 2,0.00068367,-0.00003573,-0.00210892,0.00032835,0.00018548,-0.00108937 ,-0.00035311,0.00163586,0.02359704,0.00073437,-0.00371979,0.00050113,0 .00293061,0.00200043,0.00288577,0.00903154,-0.00051195,-0.00054361,-0. 00293806,-0.00066133,0.00061952,-0.00261689,0.00079157,-0.00002908,0.0 0027253,-0.00031419,-0.00043470,-0.00025095,-0.00046416,-0.00082590,-0 .00082814,-0.03585066,-0.03820888,-0.01723717,0.44634821,-0.01557511,- 0.09498734,0.01596330,-0.02937471,-0.01045412,0.01908975,0.00563008,0. 00633070,-0.01099764,0.00100902,-0.00066126,0.00133709,0.00253591,-0.0 0420333,-0.00020194,-0.00105084,-0.00037822,0.00088096,0.01326484,-0.0 1384943,-0.00466650,-0.00069189,0.00106250,0.00045906,0.00779377,0.005 72368,-0.00417903,0.00031000,-0.00058228,-0.00312964,-0.00024930,0.000 15382,0.00098802,-0.00083551,0.00006776,0.00044478,-0.00017957,-0.0002 5548,0.00113614,-0.00007045,0.00008819,-0.00046965,-0.02562431,0.00963 865,-0.00941590,0.02322319,0.47360321,0.03107748,0.01408176,-0.1037567 9,-0.00013476,-0.00010467,-0.00010457,-0.00904420,-0.00762486,0.006585 87,-0.00246319,0.00151296,-0.00179833,-0.00255474,0.00324501,0.0002298 9,0.00036168,0.00029538,-0.00063713,-0.00125233,-0.01984900,0.00206110 ,0.00349988,-0.00138576,-0.00157577,0.03041308,0.00854649,-0.02738822, -0.00139453,-0.00267393,-0.00658178,0.00002541,0.00104177,0.00029682,0 .00083269,0.00053741,0.00153895,-0.00031681,0.00056957,0.00018773,-0.0 0002988,-0.00007346,0.00008447,-0.02168173,-0.01332417,-0.01775697,0.0 1676797,0.09110791,0.58879051,0.00163587,-0.02359704,0.00073441,-0.003 71979,-0.00050113,0.00293061,-0.00003573,0.00210893,0.00032835,0.00018 547,0.00108937,-0.00035311,-0.03617378,-0.00426141,0.00167038,-0.00026 656,-0.00025922,0.00068367,-0.09732810,0.02763083,0.04094256,-0.001274 96,-0.00050651,-0.00003458,0.00079157,0.00002908,0.00027253,-0.0003141 9,0.00043470,-0.00025096,-0.00046416,0.00082590,-0.00082814,0.00200044 ,-0.00288576,0.00903154,-0.00051195,0.00054361,-0.00293806,-0.00066133 ,-0.00061953,-0.00261689,-0.03585068,0.03820884,-0.01723723,-0.0603984 6,-0.00780402,0.00907450,0.44634824,-0.01326484,-0.01384940,0.00466652 ,0.00069189,0.00106250,-0.00045907,-0.00253591,-0.00420334,0.00020195, 0.00105085,-0.00037822,-0.00088096,-0.00563011,0.00633073,0.01099764,- 0.00100903,-0.00066126,-0.00133709,0.01557515,-0.09498737,-0.01596330, 0.02937471,-0.01045414,-0.01908973,0.00083551,0.00006776,-0.00044478,0 .00017957,-0.00025548,-0.00113614,0.00007045,0.00008820,0.00046965,-0. 00779372,0.00572367,0.00417898,-0.00031000,-0.00058227,0.00312963,0.00 024930,0.00015382,-0.00098802,0.02562427,0.00963871,0.00941586,0.00780 406,-0.14430269,0.00171665,-0.02322315,0.47360291,-0.00125232,0.019849 03,0.00206106,0.00349988,0.00138576,-0.00157578,-0.00255473,-0.0032450 0,0.00022990,0.00036168,-0.00029538,-0.00063713,-0.00904420,0.00762485 ,0.00658584,-0.00246319,-0.00151297,-0.00179832,0.03107745,-0.01408176 ,-0.10375674,-0.00013481,0.00010468,-0.00010454,0.00083269,-0.00053740 ,0.00153895,-0.00031681,-0.00056957,0.00018774,-0.00002988,0.00007346, 0.00008447,0.03041309,-0.00854653,-0.02738821,-0.00139453,0.00267392,- 0.00658179,0.00002541,-0.00104177,0.00029682,-0.02168177,0.01332412,-0 .01775701,0.00907449,-0.00171655,-0.08282813,0.01676805,-0.09110772,0. 58879079,-0.00047399,0.00031349,-0.00066001,0.00001526,-0.00005691,0.0 0002728,-0.00031270,0.00003255,0.00014517,-0.00009131,0.00001471,-0.00 001566,-0.00031270,-0.00003255,0.00014517,-0.00009131,-0.00001471,-0.0 0001566,-0.00047399,-0.00031349,-0.00066001,0.00001526,0.00005691,0.00 002728,0.00003341,0.00001001,-0.00002385,-0.00007324,0.00000417,0.0000 5246,0.00006570,0.00002662,-0.00008579,0.00003341,-0.00001001,-0.00002 385,-0.00007324,-0.00000417,0.00005246,0.00006570,-0.00002662,-0.00008 579,-0.28617910,0.00000001,0.06753479,0.00070767,-0.00162605,0.0027749 8,0.00070767,0.00162605,0.00277498,0.31627029,-0.00146866,0.00077631,- 0.00095307,0.00011463,0.00005315,-0.00004844,-0.00015269,-0.00023815,0 .00058791,-0.00014627,0.00010918,-0.00005763,0.00015269,-0.00023815,-0 .00058791,0.00014627,0.00010918,0.00005763,0.00146866,0.00077631,0.000 95307,-0.00011463,0.00005315,0.00004844,0.00007376,-0.00007255,-0.0001 0866,-0.00000723,0.00005311,0.00005071,-0.00004166,0.00001837,-0.00011 155,-0.00007376,-0.00007255,0.00010866,0.00000723,0.00005311,-0.000050 71,0.00004166,0.00001837,0.00011155,0.00000002,-0.04964123,-0.00000001 ,0.00004271,-0.00478451,0.00388065,-0.00004271,-0.00478452,-0.00388064 ,0.,0.05946125,-0.00042376,0.00012597,-0.00059711,0.00000714,0.0000070 8,0.00006716,-0.00040448,0.00015890,0.00016825,-0.00002409,0.00001556, 0.00000011,-0.00040448,-0.00015890,0.00016825,-0.00002409,-0.00001556, 0.00000011,-0.00042376,-0.00012597,-0.00059712,0.00000714,-0.00000708, 0.00006716,-0.00021456,0.00003716,-0.00042634,0.00024109,-0.00001914,0 .00013901,0.00006239,-0.00044292,0.00021116,-0.00021456,-0.00003716,-0 .00042634,0.00024109,0.00001914,0.00013901,0.00006239,0.00044292,0.000 21116,0.07752166,-0.00000001,-0.08044434,-0.00162558,-0.00152478,0.000 08754,-0.00162558,0.00152479,0.00008754,-0.06356978,0.,0.07781519,-0.0 0081062,0.00891036,0.02413233,0.00094042,-0.00019178,-0.00073250,0.001 31992,-0.00095442,0.00131109,-0.00022949,0.00007808,-0.00004324,0.0003 6705,0.00001895,-0.00043266,-0.00007674,0.00007989,0.00013230,0.000481 53,0.00024179,-0.00001902,-0.00002224,0.00007391,-0.00005976,-0.004954 92,-0.00244797,0.00180254,0.00025920,0.00061860,0.00182488,0.00010982, -0.00015154,-0.00009464,-0.00007651,-0.00067923,-0.00034532,0.00001601 ,0.00006725,-0.00003128,-0.00003147,0.00019955,0.00003909,-0.00099601, 0.00508381,-0.00467622,-0.04438683,0.00144453,0.00789240,0.00089915,-0 .00014887,-0.00097808,-0.00016846,-0.00024691,-0.00023311,0.06495142,- 0.00291400,0.00595410,0.01250399,0.00095571,0.00070852,-0.00006639,0.0 0104016,-0.00008026,0.00035486,0.00003243,0.00007912,-0.00015201,-0.00 027508,0.00010251,-0.00003820,0.00011426,0.00008165,0.00002673,-0.0013 4252,-0.00400671,0.00067792,0.00097926,-0.00041915,-0.00067426,-0.0024 6580,-0.00037848,0.00112899,-0.00002415,0.00030833,0.00080886,0.000064 79,-0.00005515,-0.00015904,-0.00014070,-0.00016380,0.00046887,0.000046 12,0.00009647,-0.00006003,0.00000426,0.00004870,0.00006359,0.00069881, -0.00387128,0.00170709,-0.00303694,-0.09064685,-0.09617157,0.00255769, -0.00964911,-0.02714545,-0.00014704,0.00001775,-0.00001818,0.00188863, 0.09389174,0.00328759,-0.00749455,-0.01605385,-0.00053058,0.00043194,0 .00058974,-0.00142466,0.00171108,0.00036898,0.00033064,-0.00008078,0.0 0005242,-0.00062221,-0.00154519,0.00010665,0.00003013,-0.00003270,0.00 000948,0.00102278,0.00035241,0.00070029,0.00002950,0.00003473,0.000031 73,0.00322847,0.00168881,-0.00088455,-0.00007949,-0.00051644,-0.001050 98,-0.00017902,0.00005027,0.00041286,-0.00023339,0.00077276,0.00011373 ,0.00001510,-0.00006956,0.00007784,-0.00005425,-0.00003036,0.00004107, 0.00121254,0.00428994,-0.00186469,0.00436852,-0.09541250,-0.27420943,- 0.00032654,0.00302782,0.00350763,-0.00013964,-0.00007663,-0.00009314,0 .00479066,0.09746869,0.29571555,0.00048153,-0.00024179,-0.00001902,-0. 00002224,-0.00007391,-0.00005976,0.00036705,-0.00001895,-0.00043266,-0 .00007674,-0.00007989,0.00013230,0.00131992,0.00095442,0.00131108,-0.0 0022949,-0.00007808,-0.00004324,-0.00081061,-0.00891032,0.02413235,0.0 0094042,0.00019177,-0.00073251,-0.00007651,0.00067923,-0.00034532,0.00 001601,-0.00006725,-0.00003128,-0.00003147,-0.00019955,0.00003909,-0.0 0495492,0.00244798,0.00180254,0.00025920,-0.00061860,0.00182488,0.0001 0982,0.00015154,-0.00009464,-0.00099601,-0.00508382,-0.00467621,0.0008 9915,0.00014887,-0.00097809,-0.04438683,-0.00144451,0.00789238,-0.0001 6846,0.00024691,-0.00023311,0.00083815,-0.00026598,0.00000276,0.064951 43,0.00134252,-0.00400671,-0.00067791,-0.00097926,-0.00041915,0.000674 26,0.00027508,0.00010251,0.00003820,-0.00011426,0.00008165,-0.00002673 ,-0.00104016,-0.00008026,-0.00035485,-0.00003242,0.00007912,0.00015201 ,0.00291401,0.00595409,-0.01250401,-0.00095571,0.00070852,0.00006639,0 .00014070,-0.00016380,-0.00046887,-0.00004612,0.00009647,0.00006003,-0 .00000426,0.00004870,-0.00006359,0.00246580,-0.00037848,-0.00112899,0. 00002415,0.00030833,-0.00080886,-0.00006479,-0.00005515,0.00015904,-0. 00069881,-0.00387129,-0.00170708,-0.00255769,-0.00964907,0.02714547,0. 00303695,-0.09064655,0.09617129,0.00014704,0.00001775,0.00001818,0.000 26598,0.00094897,-0.00030392,-0.00188863,0.09389144,0.00102277,-0.0003 5240,0.00070029,0.00002950,-0.00003473,0.00003173,-0.00062221,0.001545 19,0.00010664,0.00003013,0.00003270,0.00000948,-0.00142466,-0.00171108 ,0.00036899,0.00033064,0.00008078,0.00005242,0.00328759,0.00749452,-0. 01605384,-0.00053058,-0.00043194,0.00058974,-0.00023339,-0.00077276,0. 00011373,0.00001510,0.00006956,0.00007783,-0.00005425,0.00003036,0.000 04107,0.00322847,-0.00168881,-0.00088455,-0.00007949,0.00051644,-0.001 05098,-0.00017902,-0.00005027,0.00041286,0.00121255,-0.00428994,-0.001 86468,-0.00032654,-0.00302780,0.00350760,0.00436850,0.09541221,-0.2742 0972,-0.00013964,0.00007663,-0.00009314,0.00000276,0.00030392,0.001337 22,0.00479069,-0.09746838,0.29571585,0.00017518,-0.00003469,-0.0001774 6,-0.00000813,0.00002663,0.00005636,-0.00006519,0.00001689,0.00019855, 0.00002501,-0.00000382,-0.00003791,-0.00006519,-0.00001689,0.00019855, 0.00002501,0.00000382,-0.00003791,0.00017518,0.00003469,-0.00017746,-0 .00000813,-0.00002663,0.00005636,-0.00070995,-0.00004736,-0.00022330,0 .00007781,0.00003988,0.00016169,-0.00029762,-0.00055003,0.00013937,-0. 00070995,0.00004736,-0.00022330,0.00007781,-0.00003988,0.00016169,-0.0 0029762,0.00055003,0.00013936,-0.07140146,0.00000003,0.04650835,0.0014 5882,-0.00050635,-0.00072466,0.00145882,0.00050635,-0.00072466,-0.0036 6458,0.00000002,0.03157673,-0.00068526,0.00008566,-0.00028428,-0.00068 526,-0.00008566,-0.00028428,0.06654370,0.00002041,0.00013277,-0.000025 39,0.00010397,0.00006593,-0.00005173,0.00000641,-0.00004956,0.00023625 ,-0.00005996,0.00005452,0.00000619,-0.00000641,-0.00004956,-0.00023624 ,0.00005996,0.00005452,-0.00000619,-0.00002041,0.00013277,0.00002539,- 0.00010397,0.00006594,0.00005173,-0.00059933,0.00012813,-0.00039216,0. 00006557,-0.00000777,0.00019037,-0.00018746,-0.00035125,0.00009007,0.0 0059933,0.00012813,0.00039216,-0.00006556,-0.00000777,-0.00019037,0.00 018746,-0.00035125,-0.00009007,0.00000002,-0.04522019,-0.00000017,0.00 593185,-0.00248927,-0.00212300,-0.00593184,-0.00248926,0.00212300,0.,0 .00683549,0.,-0.00174201,0.00065501,-0.00092927,0.00174201,0.00065501, 0.00092927,-0.00000002,0.06348516,-0.00026528,0.00016694,-0.00017159,- 0.00005808,-0.00001124,0.00015904,-0.00004279,-0.00001902,0.00032294,- 0.00000186,-0.00000436,-0.00005476,-0.00004279,0.00001902,0.00032294,- 0.00000186,0.00000436,-0.00005476,-0.00026528,-0.00016694,-0.00017159, -0.00005808,0.00001124,0.00015904,-0.00026569,0.00003601,-0.00063611,0 .00043906,-0.00005222,0.00029005,0.00011281,-0.00071027,0.00028577,-0. 00026569,-0.00003601,-0.00063611,0.00043906,0.00005222,0.00029005,0.00 011281,0.00071027,0.00028577,0.03974884,-0.00000017,-0.27932060,0.0036 6722,-0.00088079,0.00001787,0.00366722,0.00088080,0.00001786,0.0037518 0,-0.00000001,-0.00797228,-0.00087781,0.00010111,-0.00039952,-0.000877 81,-0.00010112,-0.00039952,-0.03325392,0.00000018,0.31150727,0.0001494 6,-0.00175596,0.00025197,-0.00094691,-0.00059814,0.00059127,-0.0003246 6,0.00029184,-0.00138895,0.00056527,-0.00057799,-0.00058368,-0.0033304 6,0.00436766,0.00586922,-0.00175524,-0.00121498,-0.00058397,-0.0379155 8,-0.01267679,-0.01348116,0.00206838,0.00050525,-0.00044788,0.00014772 ,0.00027835,-0.00072034,0.00028976,-0.00031260,0.00010428,0.00032767,- 0.00070241,0.00111819,0.00049047,0.00057348,-0.00290252,0.00036363,0.0 0006300,0.00003495,-0.00031617,0.00016152,0.00060336,-0.11073557,0.039 95170,-0.03762125,-0.02448150,-0.01992939,-0.01227597,-0.14815921,-0.0 4815740,-0.04986912,-0.01291564,0.03361680,-0.02014935,0.00049639,-0.0 0286300,0.00108057,-0.01824053,-0.00500748,-0.01552519,0.00429050,0.01 009974,-0.00783096,0.33807248,0.00006088,-0.00270287,-0.00103208,-0.00 090153,0.00017656,0.00084372,0.00164579,-0.00048835,0.00133575,-0.0004 2080,0.00037695,0.00008936,0.00146982,0.00055662,-0.00323218,0.0004222 4,0.00033753,0.00029471,0.00596416,0.00692364,0.00656728,-0.00157730,0 .00137587,0.00086676,0.00008298,-0.00053776,-0.00015345,-0.00022063,0. 00046231,0.00026347,0.00021622,0.00039691,-0.00065691,-0.00018899,-0.0 0043819,-0.00018923,0.00032581,0.00036874,-0.00013176,0.00052003,-0.00 022306,0.00128044,0.01700545,-0.14791424,0.03815721,-0.01221649,-0.023 97101,-0.00819935,-0.01905004,-0.09545371,0.00215125,0.00943281,-0.004 26040,0.00314931,-0.00042577,-0.00196911,0.00019985,0.01198279,0.00834 703,0.00353637,0.00708655,-0.01068871,0.01446165,-0.00866361,0.3387454 3,0.00083895,-0.00146565,-0.00064801,-0.00074108,-0.00018916,0.0005596 3,0.00046649,0.00027882,0.00023213,0.00015039,-0.00015748,-0.00020067, 0.00238957,0.00002677,0.00209633,0.00026811,0.00014911,-0.00025419,0.0 0184749,0.00158873,0.00833446,0.00003346,0.00031588,0.00013719,-0.0004 3576,0.00011977,-0.00048135,0.00024403,0.00011505,0.00025702,0.0002636 6,-0.00054521,0.00045610,-0.00160707,0.00029882,-0.00070926,0.00090009 ,0.00002217,0.00131980,0.00112952,0.00079700,0.00143925,-0.03435154,0. 05243159,-0.09569258,-0.01409153,-0.00955466,-0.00407341,-0.05016967,- 0.01377036,-0.08267779,-0.00593333,0.00495653,0.00574408,0.00135450,-0 .00181219,0.00105983,-0.03475892,-0.01068275,-0.00956883,-0.02152393,0 .03328705,-0.01192091,0.14823975,-0.05790606,0.17112588,-0.03791558,0. 01267676,-0.01348117,0.00206838,-0.00050525,-0.00044788,-0.00333046,-0 .00436765,0.00586923,-0.00175524,0.00121498,-0.00058397,-0.00032466,-0 .00029184,-0.00138894,0.00056527,0.00057799,-0.00058369,0.00014946,0.0 0175596,0.00025197,-0.00094691,0.00059814,0.00059127,0.00049047,-0.000 57348,-0.00290252,0.00036364,-0.00006300,0.00003495,-0.00031617,-0.000 16152,0.00060336,0.00014772,-0.00027835,-0.00072034,0.00028976,0.00031 260,0.00010428,0.00032767,0.00070241,0.00111819,-0.11073557,-0.0399517 8,-0.03762120,-0.14815920,0.04815730,-0.04986917,-0.02448151,0.0199293 7,-0.01227600,-0.01291563,-0.03361684,-0.02014930,-0.01824053,0.005007 45,-0.01552520,0.00049639,0.00286301,0.00108056,0.00429051,-0.01009975 ,-0.00783094,0.01185972,-0.01255035,0.00548681,0.33807246,-0.00596417, 0.00692363,-0.00656728,0.00157730,0.00137587,-0.00086677,-0.00146982,0 .00055662,0.00323219,-0.00042224,0.00033753,-0.00029471,-0.00164578,-0 .00048835,-0.00133575,0.00042080,0.00037695,-0.00008936,-0.00006087,-0 .00270287,0.00103208,0.00090152,0.00017656,-0.00084372,0.00018899,-0.0 0043819,0.00018923,-0.00032581,0.00036874,0.00013176,-0.00052003,-0.00 022307,-0.00128043,-0.00008298,-0.00053776,0.00015345,0.00022063,0.000 46231,-0.00026347,-0.00021622,0.00039691,0.00065691,-0.01700552,-0.147 91444,-0.03815717,0.01904994,-0.09545366,-0.00215125,0.01221646,-0.023 97098,0.00819937,-0.00943282,-0.00426043,-0.00314930,-0.01198285,0.008 34704,-0.00353640,0.00042577,-0.00196910,-0.00019985,-0.00708658,-0.01 068879,-0.01446165,0.01255039,-0.06942017,0.00169622,0.00866386,0.3387 4565,0.00184751,-0.00158873,0.00833447,0.00003346,-0.00031588,0.000137 19,0.00238957,-0.00002677,0.00209632,0.00026811,-0.00014911,-0.0002541 9,0.00046649,-0.00027882,0.00023213,0.00015039,0.00015748,-0.00020067, 0.00083895,0.00146566,-0.00064801,-0.00074108,0.00018916,0.00055963,-0 .00160708,-0.00029882,-0.00070925,0.00090009,-0.00002217,0.00131980,0. 00112952,-0.00079700,0.00143926,-0.00043576,-0.00011977,-0.00048135,0. 00024403,-0.00011505,0.00025702,0.00026366,0.00054521,0.00045610,-0.03 435151,-0.05243156,-0.09569246,-0.05016968,0.01377036,-0.08267780,-0.0 1409156,0.00955469,-0.00407344,-0.00593332,-0.00495652,0.00574409,-0.0 3475890,0.01068271,-0.00956884,0.00135450,0.00181219,0.00105982,-0.021 52391,-0.03328706,-0.01192084,0.00548680,-0.00169610,0.01346531,0.1482 3971,0.05790590,0.17112571||0.00007151,-0.00003304,0.00002693,-0.00000 022,-0.00001314,-0.00000384,-0.00006960,0.00004610,-0.00003822,-0.0000 0068,0.00000863,0.00000448,-0.00006960,-0.00004610,-0.00003822,-0.0000 0068,-0.00000863,0.00000448,0.00007150,0.00003304,0.00002693,-0.000000 22,0.00001314,-0.00000384,0.00000277,-0.00005960,-0.00002186,-0.000010 24,0.00001083,-0.00002026,0.00004293,0.00000872,0.00000974,0.00000277, 0.00005960,-0.00002185,-0.00001024,-0.00001083,-0.00002026,0.00004293, -0.00000872,0.00000974,-0.00022506,-0.00000002,-0.00020710,-0.00005313 ,0.00008884,0.00001878,-0.00005311,-0.00008884,0.00001878,0.00009380,0 .,0.00002610,-0.00001952,-0.00001340,-0.00002769,-0.00001952,0.0000134 0,-0.00002769,0.00005955,0.,0.00011554,0.00007202,-0.00008935,0.000084 65,0.00007204,0.00008937,0.00008466|||@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 10 minutes 22.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:12:42 2017.